Entering Link 1 = C:\G09W\l1.exe PID= 6032. 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 28-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexdiene chair + boat\chair TS opt+freq.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- chair TS opt+freq ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.1773 0.78014 0. C -1.45596 0.24575 -0.08647 H 0.68765 0.15087 0.07506 H -0.01788 1.8422 -0.00562 C -2.61561 1.00328 -0.18549 H -1.5547 -0.82526 -0.07554 H -3.58125 0.54141 -0.24898 H -2.57815 2.07651 -0.20077 C -2.74604 1.20364 2.01769 C -1.39251 1.51339 2.01218 H -3.49342 1.96133 1.887 H -3.08383 0.19328 2.15367 C -0.37587 0.58167 2.17586 H -1.11319 2.54265 1.87243 H 0.65612 0.87264 2.16461 H -0.59507 -0.45988 2.31939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4624 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.1939 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.7365 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.3214 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.663 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.3887 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R11 R(2,9) 2.6475 calculate D2E/DX2 analytically ! ! R12 R(2,10) 2.4526 calculate D2E/DX2 analytically ! ! R13 R(2,12) 2.7696 calculate D2E/DX2 analytically ! ! R14 R(2,13) 2.5293 calculate D2E/DX2 analytically ! ! R15 R(2,16) 2.6509 calculate D2E/DX2 analytically ! ! R16 R(3,13) 2.3938 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.4636 calculate D2E/DX2 analytically ! ! R18 R(4,13) 2.5448 calculate D2E/DX2 analytically ! ! R19 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R20 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R21 R(5,9) 2.2161 calculate D2E/DX2 analytically ! ! R22 R(5,10) 2.5663 calculate D2E/DX2 analytically ! ! R23 R(5,11) 2.4461 calculate D2E/DX2 analytically ! ! R24 R(5,12) 2.5193 calculate D2E/DX2 analytically ! ! R25 R(7,9) 2.5048 calculate D2E/DX2 analytically ! ! R26 R(8,9) 2.3899 calculate D2E/DX2 analytically ! ! R27 R(8,10) 2.5729 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R30 R(9,12) 1.074 calculate D2E/DX2 analytically ! ! R31 R(10,13) 1.3887 calculate D2E/DX2 analytically ! ! R32 R(10,14) 1.0756 calculate D2E/DX2 analytically ! ! R33 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R34 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4209 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1289 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 88.5991 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 113.8297 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 117.4503 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 121.0411 calculate D2E/DX2 analytically ! ! A7 A(3,1,14) 127.2987 calculate D2E/DX2 analytically ! ! A8 A(3,1,15) 70.6404 calculate D2E/DX2 analytically ! ! A9 A(3,1,16) 78.0132 calculate D2E/DX2 analytically ! ! A10 A(4,1,14) 54.3674 calculate D2E/DX2 analytically ! ! A11 A(4,1,15) 84.9618 calculate D2E/DX2 analytically ! ! A12 A(4,1,16) 119.2304 calculate D2E/DX2 analytically ! ! A13 A(10,1,15) 53.3678 calculate D2E/DX2 analytically ! ! A14 A(10,1,16) 49.422 calculate D2E/DX2 analytically ! ! A15 A(13,1,14) 49.3596 calculate D2E/DX2 analytically ! ! A16 A(14,1,15) 57.2536 calculate D2E/DX2 analytically ! ! A17 A(14,1,16) 69.5315 calculate D2E/DX2 analytically ! ! A18 A(15,1,16) 42.5007 calculate D2E/DX2 analytically ! ! A19 A(1,2,5) 124.2974 calculate D2E/DX2 analytically ! ! A20 A(1,2,6) 117.8482 calculate D2E/DX2 analytically ! ! A21 A(1,2,9) 105.0691 calculate D2E/DX2 analytically ! ! A22 A(1,2,12) 119.8791 calculate D2E/DX2 analytically ! ! A23 A(5,2,6) 117.8544 calculate D2E/DX2 analytically ! ! A24 A(5,2,13) 110.3606 calculate D2E/DX2 analytically ! ! A25 A(5,2,16) 118.7583 calculate D2E/DX2 analytically ! ! A26 A(6,2,9) 107.9055 calculate D2E/DX2 analytically ! ! A27 A(6,2,10) 120.5525 calculate D2E/DX2 analytically ! ! A28 A(6,2,12) 85.3514 calculate D2E/DX2 analytically ! ! A29 A(6,2,13) 99.3437 calculate D2E/DX2 analytically ! ! A30 A(6,2,16) 75.8503 calculate D2E/DX2 analytically ! ! A31 A(9,2,13) 56.5754 calculate D2E/DX2 analytically ! ! A32 A(9,2,16) 62.1764 calculate D2E/DX2 analytically ! ! A33 A(10,2,12) 48.1569 calculate D2E/DX2 analytically ! ! A34 A(10,2,16) 49.6535 calculate D2E/DX2 analytically ! ! A35 A(12,2,13) 61.97 calculate D2E/DX2 analytically ! ! A36 A(12,2,16) 56.7547 calculate D2E/DX2 analytically ! ! A37 A(2,5,7) 121.4177 calculate D2E/DX2 analytically ! ! A38 A(2,5,8) 121.1313 calculate D2E/DX2 analytically ! ! A39 A(2,5,11) 116.9299 calculate D2E/DX2 analytically ! ! A40 A(7,5,8) 117.451 calculate D2E/DX2 analytically ! ! A41 A(7,5,10) 124.438 calculate D2E/DX2 analytically ! ! A42 A(7,5,11) 84.0132 calculate D2E/DX2 analytically ! ! A43 A(7,5,12) 75.4706 calculate D2E/DX2 analytically ! ! A44 A(8,5,11) 68.4807 calculate D2E/DX2 analytically ! ! A45 A(8,5,12) 109.9362 calculate D2E/DX2 analytically ! ! A46 A(10,5,11) 50.7751 calculate D2E/DX2 analytically ! ! A47 A(10,5,12) 50.0118 calculate D2E/DX2 analytically ! ! A48 A(11,5,12) 43.329 calculate D2E/DX2 analytically ! ! A49 A(2,9,7) 49.2782 calculate D2E/DX2 analytically ! ! A50 A(2,9,8) 50.2204 calculate D2E/DX2 analytically ! ! A51 A(2,9,11) 119.8965 calculate D2E/DX2 analytically ! ! A52 A(7,9,8) 43.9429 calculate D2E/DX2 analytically ! ! A53 A(7,9,10) 112.3603 calculate D2E/DX2 analytically ! ! A54 A(7,9,11) 81.0315 calculate D2E/DX2 analytically ! ! A55 A(7,9,12) 76.1709 calculate D2E/DX2 analytically ! ! A56 A(8,9,11) 71.2003 calculate D2E/DX2 analytically ! ! A57 A(8,9,12) 118.8962 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 121.4209 calculate D2E/DX2 analytically ! ! A59 A(10,9,12) 121.1289 calculate D2E/DX2 analytically ! ! A60 A(11,9,12) 117.4503 calculate D2E/DX2 analytically ! ! A61 A(1,10,5) 58.4144 calculate D2E/DX2 analytically ! ! A62 A(1,10,8) 65.7796 calculate D2E/DX2 analytically ! ! A63 A(1,10,9) 114.7013 calculate D2E/DX2 analytically ! ! A64 A(2,10,4) 51.8715 calculate D2E/DX2 analytically ! ! A65 A(2,10,8) 50.5979 calculate D2E/DX2 analytically ! ! A66 A(2,10,14) 112.9626 calculate D2E/DX2 analytically ! ! A67 A(4,10,5) 65.8621 calculate D2E/DX2 analytically ! ! A68 A(4,10,8) 61.5403 calculate D2E/DX2 analytically ! ! A69 A(4,10,9) 125.2357 calculate D2E/DX2 analytically ! ! A70 A(4,10,14) 67.726 calculate D2E/DX2 analytically ! ! A71 A(5,10,13) 108.4506 calculate D2E/DX2 analytically ! ! A72 A(5,10,14) 101.6957 calculate D2E/DX2 analytically ! ! A73 A(8,10,13) 125.8439 calculate D2E/DX2 analytically ! ! A74 A(8,10,14) 78.3746 calculate D2E/DX2 analytically ! ! A75 A(9,10,13) 124.2974 calculate D2E/DX2 analytically ! ! A76 A(9,10,14) 117.8482 calculate D2E/DX2 analytically ! ! A77 A(13,10,14) 117.8544 calculate D2E/DX2 analytically ! ! A78 A(2,13,3) 51.7455 calculate D2E/DX2 analytically ! ! A79 A(2,13,4) 50.1423 calculate D2E/DX2 analytically ! ! A80 A(2,13,15) 115.9527 calculate D2E/DX2 analytically ! ! A81 A(3,13,4) 43.4744 calculate D2E/DX2 analytically ! ! A82 A(3,13,10) 110.0327 calculate D2E/DX2 analytically ! ! A83 A(3,13,15) 67.172 calculate D2E/DX2 analytically ! ! A84 A(3,13,16) 91.9157 calculate D2E/DX2 analytically ! ! A85 A(4,13,15) 73.8115 calculate D2E/DX2 analytically ! ! A86 A(4,13,16) 128.5825 calculate D2E/DX2 analytically ! ! A87 A(10,13,15) 121.4177 calculate D2E/DX2 analytically ! ! A88 A(10,13,16) 121.1313 calculate D2E/DX2 analytically ! ! A89 A(15,13,16) 117.451 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.992 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0235 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,9) 120.1787 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,12) 101.4334 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 0.007 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -179.9615 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,9) -59.8062 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,12) -78.5515 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) 45.9353 calculate D2E/DX2 analytically ! ! D10 D(14,1,2,6) -134.0332 calculate D2E/DX2 analytically ! ! D11 D(14,1,2,9) -13.878 calculate D2E/DX2 analytically ! ! D12 D(14,1,2,12) -32.6233 calculate D2E/DX2 analytically ! ! D13 D(15,1,2,5) 98.8996 calculate D2E/DX2 analytically ! ! D14 D(15,1,2,6) -81.0689 calculate D2E/DX2 analytically ! ! D15 D(15,1,2,9) 39.0864 calculate D2E/DX2 analytically ! ! D16 D(15,1,2,12) 20.3411 calculate D2E/DX2 analytically ! ! D17 D(3,1,10,5) -144.9933 calculate D2E/DX2 analytically ! ! D18 D(3,1,10,8) -171.0717 calculate D2E/DX2 analytically ! ! D19 D(3,1,10,9) -124.3884 calculate D2E/DX2 analytically ! ! D20 D(15,1,10,5) -166.6179 calculate D2E/DX2 analytically ! ! D21 D(15,1,10,8) 167.3037 calculate D2E/DX2 analytically ! ! D22 D(15,1,10,9) -146.013 calculate D2E/DX2 analytically ! ! D23 D(16,1,10,5) -111.5658 calculate D2E/DX2 analytically ! ! D24 D(16,1,10,8) -137.6442 calculate D2E/DX2 analytically ! ! D25 D(16,1,10,9) -90.9609 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,7) -179.9472 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,8) 0.0162 calculate D2E/DX2 analytically ! ! D28 D(1,2,5,11) -79.9728 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,7) 0.0212 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,8) 179.9847 calculate D2E/DX2 analytically ! ! D31 D(6,2,5,11) 99.9956 calculate D2E/DX2 analytically ! ! D32 D(13,2,5,7) -113.057 calculate D2E/DX2 analytically ! ! D33 D(13,2,5,8) 66.9065 calculate D2E/DX2 analytically ! ! D34 D(13,2,5,11) -13.0826 calculate D2E/DX2 analytically ! ! D35 D(16,2,5,7) -88.5249 calculate D2E/DX2 analytically ! ! D36 D(16,2,5,8) 91.4386 calculate D2E/DX2 analytically ! ! D37 D(16,2,5,11) 11.4495 calculate D2E/DX2 analytically ! ! D38 D(1,2,9,7) 150.1568 calculate D2E/DX2 analytically ! ! D39 D(1,2,9,8) 91.4592 calculate D2E/DX2 analytically ! ! D40 D(1,2,9,11) 107.226 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,7) -83.3035 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,8) -142.0011 calculate D2E/DX2 analytically ! ! D43 D(6,2,9,11) -126.2342 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,7) -172.7986 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,8) 128.5038 calculate D2E/DX2 analytically ! ! D46 D(13,2,9,11) 144.2706 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,7) -145.8517 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,8) 155.4506 calculate D2E/DX2 analytically ! ! D49 D(16,2,9,11) 171.2175 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,4) 138.3661 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,8) -139.6367 calculate D2E/DX2 analytically ! ! D52 D(6,2,10,14) 169.5085 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,4) -172.5457 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,8) -90.5486 calculate D2E/DX2 analytically ! ! D55 D(12,2,10,14) -141.4033 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,4) 109.2784 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,8) -168.7244 calculate D2E/DX2 analytically ! ! D58 D(16,2,10,14) 140.4208 calculate D2E/DX2 analytically ! ! D59 D(5,2,13,3) -147.6618 calculate D2E/DX2 analytically ! ! D60 D(5,2,13,4) -90.726 calculate D2E/DX2 analytically ! ! D61 D(5,2,13,15) -126.6041 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,3) 87.8575 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,4) 144.7934 calculate D2E/DX2 analytically ! ! D64 D(6,2,13,15) 108.9153 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,3) -166.7915 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,4) -109.8556 calculate D2E/DX2 analytically ! ! D67 D(9,2,13,15) -145.7338 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,3) 167.4501 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,4) -135.614 calculate D2E/DX2 analytically ! ! D70 D(12,2,13,15) -171.4921 calculate D2E/DX2 analytically ! ! D71 D(13,2,16,1) -46.5272 calculate D2E/DX2 analytically ! ! D72 D(1,4,10,13) 50.5712 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,1) 143.3938 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,4) 170.7012 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,13) 104.6813 calculate D2E/DX2 analytically ! ! D76 D(7,5,10,14) -130.425 calculate D2E/DX2 analytically ! ! D77 D(11,5,10,1) -172.9073 calculate D2E/DX2 analytically ! ! D78 D(11,5,10,4) -145.5999 calculate D2E/DX2 analytically ! ! D79 D(11,5,10,13) 148.3802 calculate D2E/DX2 analytically ! ! D80 D(11,5,10,14) -86.7261 calculate D2E/DX2 analytically ! ! D81 D(12,5,10,1) 129.8383 calculate D2E/DX2 analytically ! ! D82 D(12,5,10,4) 157.1458 calculate D2E/DX2 analytically ! ! D83 D(12,5,10,13) 91.1259 calculate D2E/DX2 analytically ! ! D84 D(12,5,10,14) -143.9805 calculate D2E/DX2 analytically ! ! D85 D(9,5,12,2) -104.4454 calculate D2E/DX2 analytically ! ! D86 D(5,8,9,10) 102.5468 calculate D2E/DX2 analytically ! ! D87 D(7,9,10,1) -14.7143 calculate D2E/DX2 analytically ! ! D88 D(7,9,10,4) 11.829 calculate D2E/DX2 analytically ! ! D89 D(7,9,10,13) -86.9258 calculate D2E/DX2 analytically ! ! D90 D(7,9,10,14) 93.1057 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,1) -107.7965 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,4) -81.2532 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,13) 179.992 calculate D2E/DX2 analytically ! ! D94 D(11,9,10,14) 0.0235 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,1) 72.2186 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,4) 98.7619 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,13) 0.007 calculate D2E/DX2 analytically ! ! D98 D(12,9,10,14) -179.9615 calculate D2E/DX2 analytically ! ! D99 D(5,10,13,3) 39.8705 calculate D2E/DX2 analytically ! ! D100 D(5,10,13,15) 114.7306 calculate D2E/DX2 analytically ! ! D101 D(5,10,13,16) -65.3059 calculate D2E/DX2 analytically ! ! D102 D(8,10,13,3) 20.9338 calculate D2E/DX2 analytically ! ! D103 D(8,10,13,15) 95.7939 calculate D2E/DX2 analytically ! ! D104 D(8,10,13,16) -84.2426 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,3) 105.1926 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,15) -179.9472 calculate D2E/DX2 analytically ! ! D107 D(9,10,13,16) 0.0162 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,3) -74.8389 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,15) 0.0212 calculate D2E/DX2 analytically ! ! D110 D(14,10,13,16) 179.9847 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.177305 0.780142 0.000000 2 6 0 -1.455956 0.245747 -0.086466 3 1 0 0.687646 0.150868 0.075056 4 1 0 -0.017883 1.842205 -0.005621 5 6 0 -2.615613 1.003278 -0.185493 6 1 0 -1.554705 -0.825255 -0.075535 7 1 0 -3.581254 0.541410 -0.248980 8 1 0 -2.578153 2.076512 -0.200767 9 6 0 -2.746037 1.203638 2.017689 10 6 0 -1.392514 1.513393 2.012175 11 1 0 -3.493419 1.961331 1.886998 12 1 0 -3.083826 0.193275 2.153667 13 6 0 -0.375873 0.581668 2.175865 14 1 0 -1.113191 2.542647 1.872426 15 1 0 0.656125 0.872645 2.164614 16 1 0 -0.595073 -0.459879 2.319389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388525 0.000000 3 H 1.072268 2.151772 0.000000 4 H 1.073976 2.150178 1.834367 0.000000 5 C 2.455513 1.388691 3.421404 2.735754 0.000000 6 H 2.116656 1.075600 2.450230 3.079294 2.116873 7 H 3.421381 2.151910 4.298956 3.801171 1.072294 8 H 2.735865 2.150370 3.801267 2.578365 1.073996 9 C 3.293752 2.647514 4.083176 3.456063 2.216114 10 C 2.462365 2.452600 3.152138 2.463581 2.566307 11 H 3.994069 3.314973 4.903287 3.959236 2.446145 12 H 3.664773 2.769640 4.306556 4.096523 2.519325 13 C 2.193903 2.529340 2.393755 2.544797 3.281798 14 H 2.736474 3.038173 3.492014 2.284158 2.976905 15 H 2.321361 3.149801 2.210929 2.470678 4.030426 16 H 2.663034 2.650880 2.656202 3.322410 3.535229 6 7 8 9 10 6 H 0.000000 7 H 2.450461 0.000000 8 H 3.079510 1.834413 0.000000 9 C 3.149169 2.504779 2.389903 0.000000 10 C 3.139126 3.293653 2.572927 1.388525 0.000000 11 H 3.921124 2.566377 2.282485 1.072268 2.151772 12 H 2.888764 2.478173 3.057064 1.073976 2.150178 13 C 2.904803 4.019447 3.568329 2.455513 1.388691 14 H 3.915642 3.820556 2.580993 2.116656 1.075600 15 H 3.576157 4.887794 4.183883 3.421381 2.151910 16 H 2.605773 4.064034 4.088651 2.735865 2.150370 11 12 13 14 15 11 H 0.000000 12 H 1.834367 0.000000 13 C 3.421404 2.735754 0.000000 14 H 2.450230 3.079294 2.116873 0.000000 15 H 4.298956 3.801171 1.072294 2.450461 0.000000 16 H 3.801267 2.578365 1.073996 3.079510 1.834413 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 -1.268273 0.961042 -0.332233 2 6 0 -0.108932 1.183643 0.398780 3 1 0 -2.235388 0.994218 0.129663 4 1 0 -1.229089 0.748430 -1.384224 5 6 0 1.171795 1.154983 -0.137300 6 1 0 -0.209467 1.391434 1.449319 7 1 0 2.036561 1.333083 0.471202 8 1 0 1.333036 0.952437 -1.179626 9 6 0 1.305202 -1.039604 0.140464 10 6 0 0.032195 -1.128565 -0.406839 11 1 0 2.181249 -1.046991 -0.477798 12 1 0 1.448965 -0.960868 1.201858 13 6 0 -1.141022 -1.124695 0.336135 14 1 0 -0.050574 -1.206046 -1.476447 15 1 0 -2.101428 -1.196685 -0.135302 16 1 0 -1.119661 -1.049844 1.407307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3689670 4.2689397 2.5678307 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 232.9260526644 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) = -231.551682631 A.U. after 13 cycles Convg = 0.7191D-08 -V/T = 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.39D-02 1.61D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 5.14D-03 2.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.68D-05 2.93D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.77D-07 1.11D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.69D-09 8.40D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.67D-11 6.40D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -11.17882 -11.17645 -11.16395 -11.16311 -11.15570 Alpha occ. eigenvalues -- -11.15085 -1.10530 -1.02345 -0.95460 -0.87132 Alpha occ. eigenvalues -- -0.76196 -0.76055 -0.65211 -0.63741 -0.61425 Alpha occ. eigenvalues -- -0.58387 -0.54641 -0.51612 -0.50436 -0.49555 Alpha occ. eigenvalues -- -0.49288 -0.27971 -0.27703 Alpha virt. eigenvalues -- 0.13218 0.19856 0.26299 0.26936 0.27830 Alpha virt. eigenvalues -- 0.29663 0.32357 0.33839 0.36856 0.37314 Alpha virt. eigenvalues -- 0.38511 0.39249 0.43520 0.52654 0.55282 Alpha virt. eigenvalues -- 0.57690 0.61398 0.88407 0.89561 0.90884 Alpha virt. eigenvalues -- 0.95356 0.95846 1.00975 1.04583 1.05625 Alpha virt. eigenvalues -- 1.06597 1.08943 1.11293 1.15607 1.18112 Alpha virt. eigenvalues -- 1.22488 1.29681 1.29956 1.32815 1.35191 Alpha virt. eigenvalues -- 1.35732 1.38054 1.41016 1.41840 1.43155 Alpha virt. eigenvalues -- 1.48401 1.55250 1.59455 1.64219 1.74003 Alpha virt. eigenvalues -- 1.83157 1.83234 2.12532 2.21820 2.26227 Alpha virt. eigenvalues -- 2.71287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388040 0.461831 0.390968 0.396811 -0.095669 -0.039628 2 C 0.461831 5.383495 -0.044844 -0.049764 0.475320 0.406024 3 H 0.390968 -0.044844 0.447888 -0.020079 0.002366 -0.001295 4 H 0.396811 -0.049764 -0.020079 0.458325 0.001930 0.001825 5 C -0.095669 0.475320 0.002366 0.001930 5.354424 -0.036836 6 H -0.039628 0.406024 -0.001295 0.001825 -0.036836 0.451260 7 H 0.002421 -0.045895 -0.000043 0.000011 0.393717 -0.001456 8 H 0.002100 -0.052684 0.000009 0.001352 0.402375 0.001843 9 C -0.016290 -0.056597 0.000062 0.000558 0.033725 0.000949 10 C -0.085542 -0.149263 0.000682 -0.004245 -0.065450 0.001016 11 H 0.000094 0.000790 0.000000 -0.000008 -0.007191 -0.000003 12 H 0.000375 -0.001207 0.000000 0.000005 -0.008883 0.000287 13 C 0.044816 -0.079027 -0.007538 -0.012008 -0.017565 0.000381 14 H -0.001065 0.001181 0.000065 0.001013 0.000862 0.000008 15 H -0.010840 0.000379 -0.001898 -0.000125 0.000114 0.000019 16 H -0.006708 -0.000845 0.000033 0.000457 0.000437 0.000576 7 8 9 10 11 12 1 C 0.002421 0.002100 -0.016290 -0.085542 0.000094 0.000375 2 C -0.045895 -0.052684 -0.056597 -0.149263 0.000790 -0.001207 3 H -0.000043 0.000009 0.000062 0.000682 0.000000 0.000000 4 H 0.000011 0.001352 0.000558 -0.004245 -0.000008 0.000005 5 C 0.393717 0.402375 0.033725 -0.065450 -0.007191 -0.008883 6 H -0.001456 0.001843 0.000949 0.001016 -0.000003 0.000287 7 H 0.453991 -0.021002 -0.004211 0.000821 -0.000657 -0.000537 8 H -0.021002 0.469436 -0.015583 -0.004720 -0.000881 0.000763 9 C -0.004211 -0.015583 5.343960 0.475096 0.394869 0.399631 10 C 0.000821 -0.004720 0.475096 5.415911 -0.047771 -0.052142 11 H -0.000657 -0.000881 0.394869 -0.047771 0.458396 -0.020715 12 H -0.000537 0.000763 0.399631 -0.052142 -0.020715 0.461548 13 C 0.000059 0.000501 -0.092928 0.463635 0.002430 0.001674 14 H 0.000005 0.000562 -0.037546 0.405150 -0.001355 0.001860 15 H 0.000000 -0.000006 0.002371 -0.046615 -0.000045 0.000006 16 H 0.000000 0.000006 0.001563 -0.049530 0.000011 0.001437 13 14 15 16 1 C 0.044816 -0.001065 -0.010840 -0.006708 2 C -0.079027 0.001181 0.000379 -0.000845 3 H -0.007538 0.000065 -0.001898 0.000033 4 H -0.012008 0.001013 -0.000125 0.000457 5 C -0.017565 0.000862 0.000114 0.000437 6 H 0.000381 0.000008 0.000019 0.000576 7 H 0.000059 0.000005 0.000000 0.000000 8 H 0.000501 0.000562 -0.000006 0.000006 9 C -0.092928 -0.037546 0.002371 0.001563 10 C 0.463635 0.405150 -0.046615 -0.049530 11 H 0.002430 -0.001355 -0.000045 0.000011 12 H 0.001674 0.001860 0.000006 0.001437 13 C 5.366087 -0.040312 0.392460 0.396030 14 H -0.040312 0.452375 -0.001163 0.001835 15 H 0.392460 -0.001163 0.452727 -0.019802 16 H 0.396030 0.001835 -0.019802 0.453044 Mulliken atomic charges: 1 1 C -0.431714 2 C -0.248894 3 H 0.233626 4 H 0.223942 5 C -0.433677 6 H 0.215029 7 H 0.222776 8 H 0.215929 9 C -0.429628 10 C -0.257031 11 H 0.222038 12 H 0.215897 13 C -0.418696 14 H 0.216528 15 H 0.232417 16 H 0.221457 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025854 2 C -0.033864 5 C 0.005028 9 C 0.008307 10 C -0.040503 13 C 0.035178 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.829178 2 C -0.505488 3 H 0.508269 4 H 0.360011 5 C -0.861044 6 H 0.453790 7 H 0.511807 8 H 0.347708 9 C -0.869176 10 C -0.463052 11 H 0.494549 12 H 0.378183 13 C -0.834387 14 H 0.431133 15 H 0.487706 16 H 0.389168 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039101 2 C -0.051698 3 H 0.000000 4 H 0.000000 5 C -0.001528 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.003556 10 C -0.031919 11 H 0.000000 12 H 0.000000 13 C 0.042488 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 559.0860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4268 Y= -0.0536 Z= 0.0325 Tot= 0.4314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0163 YY= -47.7898 ZZ= -35.7945 XY= 0.6350 XZ= -0.0238 YZ= 0.7290 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5172 YY= -8.2563 ZZ= 3.7390 XY= 0.6350 XZ= -0.0238 YZ= 0.7290 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7107 YYY= 0.3114 ZZZ= 0.2243 XYY= -0.4136 XXY= 0.1919 XXZ= 0.0789 XZZ= 0.1014 YZZ= -0.4004 YYZ= 1.5018 XYZ= 0.3212 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.4949 YYYY= -387.1239 ZZZZ= -92.9166 XXXY= 2.4917 XXXZ= -0.6196 YYYX= 2.7788 YYYZ= 3.7397 ZZZX= -0.0595 ZZZY= 1.3002 XXYY= -115.9304 XXZZ= -69.5877 YYZZ= -71.6946 XXYZ= 3.7067 YYXZ= 0.3556 ZZXY= 0.3475 N-N= 2.329260526644D+02 E-N=-1.004068995048D+03 KE= 2.312450539758D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.048 0.705 62.952 0.286 -4.859 50.836 Calling FoFJK, ICntrl= 100147 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 -0.023575118 -0.025379585 0.025933506 2 6 -0.002794551 -0.001464135 -0.090344073 3 1 0.000085458 -0.000382805 -0.013963099 4 1 0.002167152 -0.003076666 -0.008916241 5 6 0.019187682 -0.014906180 0.031174601 6 1 0.000405192 0.000400836 0.000323711 7 1 0.001279319 -0.000049451 -0.008108150 8 1 -0.000038713 -0.003110222 -0.016170521 9 6 0.028131104 0.003299597 -0.029150667 10 6 -0.013718495 0.008457759 0.100299385 11 1 0.000378063 0.000733678 0.010075871 12 1 0.000055936 0.003238194 0.009633041 13 6 -0.010656929 0.028774531 -0.030370725 14 1 -0.000289365 -0.000662191 0.000187166 15 1 -0.001436271 0.002139919 0.016038387 16 1 0.000819536 0.001986721 0.003357809 ------------------------------------------------------------------- Cartesian Forces: Max 0.100299385 RMS 0.023521212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017540616 RMS 0.004033098 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02707 0.00279 0.00328 0.00487 0.00781 Eigenvalues --- 0.00841 0.00928 0.00964 0.01089 0.01125 Eigenvalues --- 0.01162 0.01205 0.01232 0.01257 0.01345 Eigenvalues --- 0.01472 0.01809 0.01958 0.02278 0.02881 Eigenvalues --- 0.03351 0.03716 0.03896 0.04854 0.05913 Eigenvalues --- 0.06217 0.06277 0.07608 0.17331 0.21666 Eigenvalues --- 0.23771 0.25733 0.26260 0.26611 0.28125 Eigenvalues --- 0.29150 0.31380 0.31540 0.32139 0.33572 Eigenvalues --- 0.33831 0.39100 Eigenvectors required to have negative eigenvalues: R5 R21 R8 R25 R23 1 0.28886 -0.28680 0.19533 -0.18036 -0.17254 R18 R16 D106 D94 R24 1 0.17146 0.15971 -0.14693 -0.14416 -0.13862 RFO step: Lambda0=2.644952490D-04 Lambda=-3.89271962D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.01322464 RMS(Int)= 0.00037903 Iteration 2 RMS(Cart)= 0.00021221 RMS(Int)= 0.00030839 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 -0.01256 0.00000 -0.02109 -0.02087 2.60306 R2 2.02629 -0.00291 0.00000 -0.00143 -0.00145 2.02484 R3 2.02952 0.00143 0.00000 0.00086 0.00045 2.02997 R4 4.65319 0.00438 0.00000 0.05934 0.05962 4.71282 R5 4.14588 0.00036 0.00000 -0.00140 -0.00104 4.14484 R6 5.17119 0.00565 0.00000 0.07758 0.07775 5.24894 R7 4.38674 0.00657 0.00000 0.05675 0.05655 4.44328 R8 5.03240 -0.00505 0.00000 -0.03492 -0.03518 4.99723 R9 2.62425 -0.01664 0.00000 -0.01538 -0.01498 2.60927 R10 2.03259 -0.00043 0.00000 -0.00048 -0.00048 2.03211 R11 5.00308 0.00026 0.00000 0.03033 0.03013 5.03320 R12 4.63474 0.01754 0.00000 0.13986 0.13951 4.77425 R13 5.23386 0.00140 0.00000 0.03517 0.03510 5.26896 R14 4.77976 0.00473 0.00000 0.06254 0.06282 4.84258 R15 5.00944 0.00272 0.00000 0.03186 0.03205 5.04149 R16 4.52354 0.00573 0.00000 0.04450 0.04432 4.56786 R17 4.65549 0.00402 0.00000 0.04325 0.04359 4.69909 R18 4.80897 -0.00432 0.00000 -0.02087 -0.02121 4.78776 R19 2.02634 -0.00320 0.00000 -0.00119 -0.00126 2.02508 R20 2.02956 -0.00133 0.00000 -0.00307 -0.00313 2.02643 R21 4.18785 0.00179 0.00000 -0.03641 -0.03617 4.15168 R22 4.84962 0.00223 0.00000 0.04772 0.04736 4.89698 R23 4.62255 0.00400 0.00000 0.00940 0.00948 4.63203 R24 4.76083 -0.00062 0.00000 -0.02311 -0.02333 4.73750 R25 4.73335 0.00405 0.00000 0.00525 0.00536 4.73871 R26 4.51626 0.00038 0.00000 -0.00457 -0.00484 4.51142 R27 4.86213 0.00398 0.00000 0.06265 0.06269 4.92481 R28 2.62393 -0.01743 0.00000 -0.01722 -0.01663 2.60731 R29 2.02629 -0.00323 0.00000 -0.00158 -0.00161 2.02469 R30 2.02952 -0.00049 0.00000 -0.00155 -0.00159 2.02793 R31 2.62425 -0.01388 0.00000 -0.02439 -0.02416 2.60008 R32 2.03259 -0.00249 0.00000 -0.00336 -0.00351 2.02908 R33 2.02634 -0.00262 0.00000 -0.00218 -0.00222 2.02412 R34 2.02956 0.00205 0.00000 0.00223 0.00218 2.03174 A1 2.11919 -0.00045 0.00000 0.00281 0.00200 2.12119 A2 2.11410 0.00364 0.00000 0.00428 0.00392 2.11802 A3 1.54635 0.00557 0.00000 0.02949 0.02954 1.57589 A4 1.98670 0.00341 0.00000 0.02718 0.02737 2.01408 A5 2.04989 -0.00318 0.00000 -0.00708 -0.00717 2.04272 A6 2.11257 -0.00042 0.00000 0.01184 0.01162 2.12418 A7 2.22178 -0.00132 0.00000 0.00304 0.00293 2.22471 A8 1.23291 0.00382 0.00000 0.02579 0.02562 1.25853 A9 1.36159 0.00209 0.00000 0.02165 0.02159 1.38317 A10 0.94889 0.00087 0.00000 0.00210 0.00213 0.95102 A11 1.48286 -0.00337 0.00000 -0.00993 -0.00995 1.47291 A12 2.08096 -0.00171 0.00000 -0.00578 -0.00603 2.07493 A13 0.93144 -0.00473 0.00000 -0.01740 -0.01737 0.91407 A14 0.86258 -0.00156 0.00000 -0.00507 -0.00525 0.85733 A15 0.86149 -0.00427 0.00000 -0.01835 -0.01848 0.84301 A16 0.99926 -0.00494 0.00000 -0.02131 -0.02124 0.97802 A17 1.21355 -0.00225 0.00000 -0.01137 -0.01155 1.20201 A18 0.74178 -0.00057 0.00000 0.00013 -0.00007 0.74171 A19 2.16940 -0.00288 0.00000 -0.01010 -0.01147 2.15793 A20 2.05684 0.00126 0.00000 0.00456 0.00456 2.06140 A21 1.83380 -0.00697 0.00000 -0.03126 -0.03150 1.80230 A22 2.09228 -0.00654 0.00000 -0.03690 -0.03705 2.05524 A23 2.05695 0.00161 0.00000 0.00551 0.00558 2.06253 A24 1.92616 -0.00692 0.00000 -0.04309 -0.04316 1.88300 A25 2.07272 -0.00525 0.00000 -0.04008 -0.04032 2.03240 A26 1.88331 0.00134 0.00000 0.01000 0.01003 1.89333 A27 2.10404 -0.00078 0.00000 0.00197 0.00210 2.10614 A28 1.48966 0.00164 0.00000 0.01248 0.01253 1.50219 A29 1.73387 0.00251 0.00000 0.01745 0.01744 1.75131 A30 1.32384 0.00220 0.00000 0.02008 0.02011 1.34395 A31 0.98743 -0.00746 0.00000 -0.01956 -0.01962 0.96781 A32 1.08518 -0.00565 0.00000 -0.01689 -0.01703 1.06815 A33 0.84050 -0.00387 0.00000 -0.01582 -0.01576 0.82473 A34 0.86662 -0.00348 0.00000 -0.01904 -0.01891 0.84771 A35 1.08158 -0.00596 0.00000 -0.01922 -0.01917 1.06241 A36 0.99056 -0.00479 0.00000 -0.01584 -0.01589 0.97467 A37 2.11914 -0.00224 0.00000 -0.00397 -0.00513 2.11401 A38 2.11414 0.00452 0.00000 0.00494 0.00401 2.11815 A39 2.04081 0.00255 0.00000 0.03120 0.03121 2.07203 A40 2.04991 -0.00228 0.00000 -0.00093 -0.00160 2.04830 A41 2.17185 -0.00196 0.00000 0.01377 0.01365 2.18550 A42 1.46631 0.00259 0.00000 0.01722 0.01733 1.48364 A43 1.31721 0.00110 0.00000 0.02116 0.02117 1.33838 A44 1.19521 -0.00062 0.00000 0.01695 0.01688 1.21210 A45 1.91875 -0.00108 0.00000 0.01755 0.01736 1.93611 A46 0.88619 -0.00531 0.00000 -0.01047 -0.01066 0.87553 A47 0.87287 -0.00282 0.00000 -0.00555 -0.00564 0.86723 A48 0.75623 -0.00163 0.00000 0.00020 0.00003 0.75626 A49 0.86007 -0.00494 0.00000 -0.00805 -0.00824 0.85183 A50 0.87651 -0.00265 0.00000 -0.00590 -0.00604 0.87047 A51 2.09259 -0.00167 0.00000 0.01642 0.01636 2.10895 A52 0.76695 -0.00190 0.00000 -0.00126 -0.00145 0.76550 A53 1.96106 0.00315 0.00000 0.03814 0.03819 1.99925 A54 1.41427 0.00244 0.00000 0.01888 0.01898 1.43325 A55 1.32943 -0.00126 0.00000 0.00830 0.00811 1.33754 A56 1.24268 0.00116 0.00000 0.02331 0.02342 1.26610 A57 2.07513 -0.00225 0.00000 0.00671 0.00639 2.08152 A58 2.11919 -0.00144 0.00000 -0.00144 -0.00290 2.11629 A59 2.11410 0.00412 0.00000 0.00390 0.00327 2.11737 A60 2.04989 -0.00268 0.00000 -0.00248 -0.00310 2.04680 A61 1.01952 -0.00784 0.00000 -0.02328 -0.02320 0.99632 A62 1.14807 -0.00683 0.00000 -0.02702 -0.02682 1.12125 A63 2.00191 -0.00737 0.00000 -0.05131 -0.05125 1.95066 A64 0.90533 -0.00370 0.00000 -0.02232 -0.02218 0.88315 A65 0.88310 -0.00458 0.00000 -0.02189 -0.02165 0.86145 A66 1.97157 -0.00146 0.00000 -0.00031 -0.00016 1.97141 A67 1.14951 -0.00626 0.00000 -0.02325 -0.02327 1.12624 A68 1.07408 -0.00556 0.00000 -0.02479 -0.02472 1.04936 A69 2.18578 -0.00602 0.00000 -0.05118 -0.05135 2.13443 A70 1.18204 0.00155 0.00000 0.01820 0.01826 1.20030 A71 1.89282 -0.00668 0.00000 -0.03200 -0.03209 1.86073 A72 1.77493 0.00039 0.00000 0.00897 0.00895 1.78387 A73 2.19639 -0.00694 0.00000 -0.04253 -0.04252 2.15388 A74 1.36790 0.00109 0.00000 0.01265 0.01268 1.38058 A75 2.16940 -0.00181 0.00000 -0.00373 -0.00532 2.16408 A76 2.05684 0.00129 0.00000 0.00584 0.00576 2.06260 A77 2.05695 0.00053 0.00000 -0.00209 -0.00230 2.05465 A78 0.90313 -0.00450 0.00000 -0.01550 -0.01549 0.88764 A79 0.87515 -0.00143 0.00000 -0.00707 -0.00732 0.86783 A80 2.02376 0.00006 0.00000 0.01804 0.01785 2.04161 A81 0.75877 -0.00102 0.00000 -0.00278 -0.00296 0.75581 A82 1.92043 0.00318 0.00000 0.02582 0.02606 1.94649 A83 1.17237 0.00404 0.00000 0.03084 0.03070 1.20307 A84 1.60423 -0.00393 0.00000 -0.01696 -0.01704 1.58719 A85 1.28825 0.00217 0.00000 0.02588 0.02594 1.31419 A86 2.24419 -0.00305 0.00000 -0.01866 -0.01893 2.22526 A87 2.11914 0.00045 0.00000 0.00537 0.00444 2.12358 A88 2.11414 0.00269 0.00000 0.00081 0.00064 2.11478 A89 2.04991 -0.00314 0.00000 -0.00620 -0.00609 2.04381 D1 3.14145 -0.00117 0.00000 -0.01485 -0.01446 3.12699 D2 0.00041 0.00533 0.00000 0.04131 0.04153 0.04194 D3 2.09751 0.00248 0.00000 0.03304 0.03320 2.13072 D4 1.77035 0.00410 0.00000 0.03686 0.03690 1.80725 D5 0.00012 -0.00753 0.00000 -0.07034 -0.07019 -0.07007 D6 -3.14092 -0.00102 0.00000 -0.01418 -0.01420 3.12807 D7 -1.04382 -0.00387 0.00000 -0.02245 -0.02252 -1.06634 D8 -1.37098 -0.00226 0.00000 -0.01864 -0.01883 -1.38981 D9 0.80172 -0.00382 0.00000 -0.04473 -0.04478 0.75694 D10 -2.33932 0.00269 0.00000 0.01143 0.01121 -2.32811 D11 -0.24222 -0.00016 0.00000 0.00316 0.00289 -0.23933 D12 -0.56938 0.00146 0.00000 0.00698 0.00658 -0.56280 D13 1.72612 -0.00757 0.00000 -0.06232 -0.06207 1.66405 D14 -1.41492 -0.00106 0.00000 -0.00615 -0.00608 -1.42100 D15 0.68219 -0.00391 0.00000 -0.01443 -0.01441 0.66778 D16 0.35502 -0.00230 0.00000 -0.01061 -0.01071 0.34431 D17 -2.53061 -0.00190 0.00000 -0.01267 -0.01297 -2.54358 D18 -2.98576 -0.00269 0.00000 -0.01359 -0.01403 -2.99979 D19 -2.17099 -0.00232 0.00000 -0.02042 -0.02048 -2.19147 D20 -2.90803 -0.00105 0.00000 -0.00579 -0.00597 -2.91400 D21 2.92000 -0.00184 0.00000 -0.00671 -0.00704 2.91296 D22 -2.54841 -0.00147 0.00000 -0.01354 -0.01349 -2.56190 D23 -1.94719 0.00114 0.00000 0.00509 0.00473 -1.94246 D24 -2.40234 0.00036 0.00000 0.00416 0.00367 -2.39868 D25 -1.58757 0.00072 0.00000 -0.00266 -0.00279 -1.59035 D26 -3.14067 0.00282 0.00000 0.00948 0.00925 -3.13142 D27 0.00028 0.00908 0.00000 0.09134 0.09119 0.09148 D28 -1.39579 0.00666 0.00000 0.05199 0.05174 -1.34405 D29 0.00037 -0.00368 0.00000 -0.04669 -0.04677 -0.04640 D30 3.14133 0.00258 0.00000 0.03517 0.03517 -3.10669 D31 1.74525 0.00016 0.00000 -0.00417 -0.00429 1.74097 D32 -1.97322 -0.00288 0.00000 -0.04116 -0.04123 -2.01445 D33 1.16774 0.00338 0.00000 0.04069 0.04070 1.20844 D34 -0.22833 0.00097 0.00000 0.00135 0.00125 -0.22708 D35 -1.54505 -0.00459 0.00000 -0.05413 -0.05363 -1.59868 D36 1.59590 0.00167 0.00000 0.02772 0.02831 1.62422 D37 0.19983 -0.00075 0.00000 -0.01162 -0.01114 0.18869 D38 2.62073 0.00229 0.00000 0.01124 0.01131 2.63204 D39 1.59626 0.00138 0.00000 0.00642 0.00652 1.60279 D40 1.87145 0.00252 0.00000 0.01471 0.01496 1.88641 D41 -1.45392 0.00038 0.00000 0.00365 0.00360 -1.45032 D42 -2.47839 -0.00054 0.00000 -0.00118 -0.00118 -2.47957 D43 -2.20320 0.00060 0.00000 0.00712 0.00726 -2.19595 D44 -3.01590 0.00060 0.00000 -0.00497 -0.00493 -3.02083 D45 2.24281 -0.00032 0.00000 -0.00980 -0.00971 2.23310 D46 2.51800 0.00082 0.00000 -0.00150 -0.00127 2.51672 D47 -2.54559 0.00215 0.00000 -0.00401 -0.00390 -2.54949 D48 2.71313 0.00124 0.00000 -0.00884 -0.00868 2.70445 D49 2.98831 0.00238 0.00000 -0.00055 -0.00024 2.98807 D50 2.41494 0.00112 0.00000 0.00230 0.00231 2.41725 D51 -2.43712 -0.00124 0.00000 -0.00303 -0.00300 -2.44012 D52 2.95848 0.00035 0.00000 0.00068 0.00070 2.95918 D53 -3.01149 -0.00021 0.00000 -0.00002 -0.00013 -3.01162 D54 -1.58037 -0.00257 0.00000 -0.00535 -0.00544 -1.58581 D55 -2.46795 -0.00098 0.00000 -0.00164 -0.00174 -2.46969 D56 1.90727 0.00180 0.00000 -0.00099 -0.00109 1.90618 D57 -2.94480 -0.00056 0.00000 -0.00632 -0.00639 -2.95119 D58 2.45081 0.00103 0.00000 -0.00261 -0.00269 2.44811 D59 -2.57719 -0.00069 0.00000 -0.00828 -0.00837 -2.58555 D60 -1.58347 0.00066 0.00000 -0.00177 -0.00193 -1.58539 D61 -2.20966 -0.00154 0.00000 -0.01135 -0.01156 -2.22122 D62 1.53340 -0.00083 0.00000 -0.00491 -0.00486 1.52854 D63 2.52712 0.00052 0.00000 0.00160 0.00158 2.52870 D64 1.90093 -0.00167 0.00000 -0.00798 -0.00805 1.89288 D65 -2.91106 -0.00075 0.00000 -0.00387 -0.00402 -2.91508 D66 -1.91734 0.00060 0.00000 0.00263 0.00242 -1.91492 D67 -2.54353 -0.00160 0.00000 -0.00694 -0.00721 -2.55075 D68 2.92256 -0.00193 0.00000 -0.00545 -0.00570 2.91686 D69 -2.36691 -0.00059 0.00000 0.00105 0.00074 -2.36617 D70 -2.99310 -0.00278 0.00000 -0.00853 -0.00889 -3.00199 D71 -0.81205 -0.00149 0.00000 0.00186 0.00174 -0.81031 D72 0.88263 0.00131 0.00000 -0.00634 -0.00601 0.87662 D73 2.50269 0.00104 0.00000 0.00363 0.00383 2.50652 D74 2.97930 0.00221 0.00000 0.00399 0.00425 2.98354 D75 1.82703 0.00304 0.00000 0.02127 0.02149 1.84853 D76 -2.27635 0.00063 0.00000 0.00827 0.00836 -2.26799 D77 -3.01780 0.00079 0.00000 -0.00307 -0.00299 -3.02080 D78 -2.54120 0.00196 0.00000 -0.00271 -0.00258 -2.54377 D79 2.58972 0.00279 0.00000 0.01457 0.01467 2.60439 D80 -1.51366 0.00038 0.00000 0.00157 0.00154 -1.51212 D81 2.26611 -0.00069 0.00000 -0.01068 -0.01057 2.25554 D82 2.74271 0.00048 0.00000 -0.01033 -0.01015 2.73256 D83 1.59045 0.00131 0.00000 0.00696 0.00710 1.59754 D84 -2.51293 -0.00111 0.00000 -0.00604 -0.00604 -2.51897 D85 -1.82292 -0.00035 0.00000 -0.01868 -0.01847 -1.84138 D86 1.78978 0.00084 0.00000 0.02539 0.02520 1.81498 D87 -0.25681 0.00157 0.00000 0.00282 0.00254 -0.25427 D88 0.20646 -0.00109 0.00000 -0.01742 -0.01650 0.18995 D89 -1.51714 0.00706 0.00000 0.05571 0.05565 -1.46149 D90 1.62500 -0.00083 0.00000 -0.01193 -0.01213 1.61287 D91 -1.88140 -0.00283 0.00000 -0.04439 -0.04472 -1.92612 D92 -1.41814 -0.00549 0.00000 -0.06462 -0.06376 -1.48189 D93 3.14145 0.00265 0.00000 0.00850 0.00839 -3.13334 D94 0.00041 -0.00523 0.00000 -0.05914 -0.05939 -0.05898 D95 1.26045 0.00342 0.00000 0.03672 0.03651 1.29696 D96 1.72372 0.00076 0.00000 0.01649 0.01747 1.74119 D97 0.00012 0.00891 0.00000 0.08961 0.08962 0.08975 D98 -3.14092 0.00102 0.00000 0.02197 0.02184 -3.11908 D99 0.69587 -0.00452 0.00000 -0.01601 -0.01601 0.67986 D100 2.00243 0.00209 0.00000 0.03565 0.03591 2.03833 D101 -1.13980 -0.00323 0.00000 -0.01332 -0.01329 -1.15309 D102 0.36536 -0.00271 0.00000 -0.01268 -0.01278 0.35258 D103 1.67192 0.00389 0.00000 0.03899 0.03913 1.71105 D104 -1.47031 -0.00142 0.00000 -0.00999 -0.01006 -1.48037 D105 1.83596 -0.00832 0.00000 -0.07038 -0.07040 1.76556 D106 -3.14067 -0.00171 0.00000 -0.01872 -0.01849 3.12403 D107 0.00028 -0.00703 0.00000 -0.06769 -0.06768 -0.06740 D108 -1.30619 -0.00043 0.00000 -0.00273 -0.00290 -1.30909 D109 0.00037 0.00618 0.00000 0.04893 0.04901 0.04938 D110 3.14133 0.00086 0.00000 -0.00004 -0.00018 3.14114 Item Value Threshold Converged? Maximum Force 0.017541 0.000450 NO RMS Force 0.004033 0.000300 NO Maximum Displacement 0.081239 0.001800 NO RMS Displacement 0.013306 0.001200 NO Predicted change in Energy=-1.814349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193606 0.765955 -0.000669 2 6 0 -1.458030 0.232280 -0.118466 3 1 0 0.675401 0.141491 0.053969 4 1 0 -0.032024 1.827906 -0.010268 5 6 0 -2.607801 0.994694 -0.175601 6 1 0 -1.558405 -0.838366 -0.115210 7 1 0 -3.572888 0.536252 -0.258190 8 1 0 -2.566030 2.065553 -0.213475 9 6 0 -2.732919 1.206222 2.007584 10 6 0 -1.391700 1.527141 2.049888 11 1 0 -3.482637 1.963881 1.898897 12 1 0 -3.070240 0.198371 2.156126 13 6 0 -0.382709 0.600550 2.178248 14 1 0 -1.111805 2.555003 1.915416 15 1 0 0.648452 0.890088 2.191148 16 1 0 -0.600090 -0.443397 2.315620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377480 0.000000 3 H 1.071501 2.142313 0.000000 4 H 1.074216 2.142714 1.829910 0.000000 5 C 2.431308 1.380766 3.400011 2.712233 0.000000 6 H 2.109417 1.075346 2.445124 3.074062 2.113052 7 H 3.396855 2.141156 4.277995 3.777242 1.071626 8 H 2.713418 2.144197 3.778944 2.553225 1.072342 9 C 3.267266 2.663456 4.070247 3.428273 2.196975 10 C 2.493916 2.526426 3.190083 2.486649 2.591371 11 H 3.982599 3.341740 4.900422 3.945900 2.451163 12 H 3.639909 2.788215 4.295594 4.071782 2.506977 13 C 2.193353 2.562583 2.417207 2.533572 3.262973 14 H 2.777618 3.106701 3.533289 2.324405 3.007478 15 H 2.351283 3.194416 2.264653 2.487726 4.026864 16 H 2.644420 2.667841 2.661585 3.300193 3.507876 6 7 8 9 10 6 H 0.000000 7 H 2.442982 0.000000 8 H 3.075338 1.831536 0.000000 9 C 3.172708 2.507617 2.387343 0.000000 10 C 3.211084 3.326660 2.606099 1.379727 0.000000 11 H 3.951187 2.588299 2.304912 1.071418 2.141391 12 H 2.918807 2.489125 3.058694 1.073133 2.143458 13 C 2.951726 4.014674 3.554358 2.432993 1.375904 14 H 3.979679 3.854458 2.624216 2.110857 1.073743 15 H 3.630022 4.893278 4.182921 3.401075 2.141965 16 H 2.642593 4.052375 4.068916 2.713870 2.140160 11 12 13 14 15 11 H 0.000000 12 H 1.831192 0.000000 13 C 3.397979 2.717547 0.000000 14 H 2.443469 3.073617 2.102510 0.000000 15 H 4.278357 3.782641 1.071118 2.438540 0.000000 16 H 3.778588 2.557136 1.075151 3.067967 1.830993 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 -1.253322 0.962070 -0.334008 2 6 0 -0.107279 1.225755 0.383284 3 1 0 -2.223366 1.024009 0.116871 4 1 0 -1.216090 0.734376 -1.383155 5 6 0 1.164159 1.143023 -0.148801 6 1 0 -0.206161 1.460008 1.428136 7 1 0 2.029346 1.348357 0.449257 8 1 0 1.321233 0.943955 -1.190730 9 6 0 1.290693 -1.029535 0.152330 10 6 0 0.031167 -1.174834 -0.391848 11 1 0 2.168954 -1.070974 -0.459942 12 1 0 1.433883 -0.944817 1.212488 13 6 0 -1.133362 -1.122016 0.339038 14 1 0 -0.052128 -1.276225 -1.457543 15 1 0 -2.093502 -1.223978 -0.124673 16 1 0 -1.114514 -1.021491 1.409314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4382715 4.1993258 2.5585832 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 233.0675673931 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) = -231.569818467 A.U. after 12 cycles Convg = 0.8223D-08 -V/T = 2.0011 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 -0.013170690 -0.020453668 0.024582267 2 6 -0.001303853 -0.003916797 -0.072938260 3 1 0.000780283 -0.000559716 -0.012089595 4 1 0.001567148 -0.003004898 -0.008237787 5 6 0.008793967 -0.010113466 0.030351501 6 1 0.000225598 0.000207510 -0.000118920 7 1 0.000171382 0.000432071 -0.007480461 8 1 0.000089359 -0.001966791 -0.014759074 9 6 0.016087322 0.001762742 -0.029192726 10 6 -0.009449927 0.009926942 0.081020821 11 1 -0.000634047 0.000788424 0.009204562 12 1 -0.000022018 0.002484796 0.008870439 13 6 -0.003150052 0.018560767 -0.027498390 14 1 -0.000535379 0.001302629 0.001023621 15 1 -0.000403985 0.001959535 0.014087052 16 1 0.000954891 0.002589920 0.003174951 ------------------------------------------------------------------- Cartesian Forces: Max 0.081020821 RMS 0.019099028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013786121 RMS 0.002829203 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 --- -0.02703 0.00296 0.00332 0.00489 0.00787 Eigenvalues --- 0.00840 0.00928 0.00964 0.01089 0.01124 Eigenvalues --- 0.01161 0.01205 0.01233 0.01257 0.01344 Eigenvalues --- 0.01471 0.01807 0.01957 0.02275 0.02813 Eigenvalues --- 0.03348 0.03712 0.03892 0.04851 0.05905 Eigenvalues --- 0.06205 0.06271 0.07591 0.17320 0.21658 Eigenvalues --- 0.23763 0.25727 0.26253 0.26604 0.28102 Eigenvalues --- 0.29158 0.31371 0.31538 0.32133 0.33565 Eigenvalues --- 0.33834 0.39100 Eigenvectors required to have negative eigenvalues: R5 R21 R8 R25 R23 1 0.29049 -0.28723 0.19569 -0.18062 -0.17329 R18 R16 D106 D94 R24 1 0.17211 0.16110 -0.14666 -0.14305 -0.13846 RFO step: Lambda0=8.027039038D-05 Lambda=-3.04996591D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.01298619 RMS(Int)= 0.00040615 Iteration 2 RMS(Cart)= 0.00021953 RMS(Int)= 0.00033791 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60306 -0.00634 0.00000 -0.00878 -0.00845 2.59461 R2 2.02484 -0.00144 0.00000 -0.00005 -0.00001 2.02483 R3 2.02997 0.00074 0.00000 -0.00005 -0.00038 2.02960 R4 4.71282 0.00449 0.00000 0.05723 0.05746 4.77028 R5 4.14484 -0.00028 0.00000 -0.01826 -0.01811 4.12673 R6 5.24894 0.00581 0.00000 0.08567 0.08576 5.33470 R7 4.44328 0.00510 0.00000 0.05134 0.05102 4.49430 R8 4.99723 -0.00421 0.00000 -0.04660 -0.04689 4.95034 R9 2.60927 -0.00856 0.00000 -0.00452 -0.00414 2.60513 R10 2.03211 -0.00023 0.00000 -0.00036 -0.00036 2.03175 R11 5.03320 0.00163 0.00000 0.02908 0.02882 5.06203 R12 4.77425 0.01379 0.00000 0.13647 0.13636 4.91061 R13 5.26896 0.00201 0.00000 0.03464 0.03470 5.30367 R14 4.84258 0.00479 0.00000 0.05674 0.05692 4.89950 R15 5.04149 0.00253 0.00000 0.02862 0.02890 5.07039 R16 4.56786 0.00415 0.00000 0.03635 0.03603 4.60389 R17 4.69909 0.00368 0.00000 0.04447 0.04497 4.74406 R18 4.78776 -0.00324 0.00000 -0.02886 -0.02925 4.75851 R19 2.02508 -0.00157 0.00000 0.00019 0.00018 2.02527 R20 2.02643 -0.00074 0.00000 -0.00164 -0.00165 2.02478 R21 4.15168 0.00019 0.00000 -0.04302 -0.04299 4.10869 R22 4.89698 0.00320 0.00000 0.04711 0.04673 4.94371 R23 4.63203 0.00270 0.00000 0.00857 0.00857 4.64060 R24 4.73750 -0.00098 0.00000 -0.02588 -0.02612 4.71138 R25 4.73871 0.00259 0.00000 0.00231 0.00230 4.74101 R26 4.51142 0.00018 0.00000 -0.00402 -0.00431 4.50712 R27 4.92481 0.00434 0.00000 0.06566 0.06587 4.99069 R28 2.60731 -0.00900 0.00000 -0.00553 -0.00494 2.60237 R29 2.02469 -0.00160 0.00000 -0.00003 0.00000 2.02469 R30 2.02793 -0.00028 0.00000 -0.00089 -0.00092 2.02701 R31 2.60008 -0.00704 0.00000 -0.01007 -0.00963 2.59045 R32 2.02908 -0.00137 0.00000 -0.00138 -0.00144 2.02764 R33 2.02412 -0.00134 0.00000 -0.00053 -0.00048 2.02364 R34 2.03174 0.00107 0.00000 0.00084 0.00086 2.03260 A1 2.12119 -0.00020 0.00000 0.00197 0.00085 2.12204 A2 2.11802 0.00174 0.00000 -0.00041 -0.00098 2.11704 A3 1.57589 0.00381 0.00000 0.02782 0.02783 1.60372 A4 2.01408 0.00290 0.00000 0.03012 0.03024 2.04431 A5 2.04272 -0.00179 0.00000 -0.00462 -0.00480 2.03792 A6 2.12418 0.00044 0.00000 0.01948 0.01925 2.14343 A7 2.22471 -0.00034 0.00000 0.00999 0.00989 2.23460 A8 1.25853 0.00286 0.00000 0.02972 0.02962 1.28815 A9 1.38317 0.00192 0.00000 0.02499 0.02496 1.40813 A10 0.95102 0.00049 0.00000 0.00401 0.00414 0.95516 A11 1.47291 -0.00195 0.00000 -0.00609 -0.00603 1.46688 A12 2.07493 -0.00101 0.00000 -0.00102 -0.00120 2.07373 A13 0.91407 -0.00277 0.00000 -0.01332 -0.01339 0.90068 A14 0.85733 -0.00086 0.00000 -0.00186 -0.00208 0.85525 A15 0.84301 -0.00268 0.00000 -0.01552 -0.01570 0.82731 A16 0.97802 -0.00305 0.00000 -0.01823 -0.01820 0.95982 A17 1.20201 -0.00146 0.00000 -0.00883 -0.00902 1.19299 A18 0.74171 -0.00023 0.00000 0.00181 0.00160 0.74331 A19 2.15793 -0.00197 0.00000 -0.01074 -0.01214 2.14578 A20 2.06140 0.00071 0.00000 0.00320 0.00320 2.06460 A21 1.80230 -0.00473 0.00000 -0.03057 -0.03079 1.77151 A22 2.05524 -0.00472 0.00000 -0.03748 -0.03764 2.01759 A23 2.06253 0.00101 0.00000 0.00488 0.00496 2.06749 A24 1.88300 -0.00483 0.00000 -0.03989 -0.03997 1.84303 A25 2.03240 -0.00397 0.00000 -0.03788 -0.03815 1.99425 A26 1.89333 0.00107 0.00000 0.01142 0.01143 1.90476 A27 2.10614 -0.00022 0.00000 0.00515 0.00519 2.11133 A28 1.50219 0.00132 0.00000 0.01355 0.01360 1.51580 A29 1.75131 0.00187 0.00000 0.01853 0.01852 1.76983 A30 1.34395 0.00184 0.00000 0.02128 0.02131 1.36526 A31 0.96781 -0.00425 0.00000 -0.01382 -0.01397 0.95384 A32 1.06815 -0.00332 0.00000 -0.01239 -0.01261 1.05554 A33 0.82473 -0.00245 0.00000 -0.01392 -0.01396 0.81078 A34 0.84771 -0.00230 0.00000 -0.01606 -0.01603 0.83168 A35 1.06241 -0.00347 0.00000 -0.01460 -0.01466 1.04776 A36 0.97467 -0.00282 0.00000 -0.01209 -0.01223 0.96244 A37 2.11401 -0.00138 0.00000 -0.00449 -0.00576 2.10825 A38 2.11815 0.00224 0.00000 0.00000 -0.00113 2.11702 A39 2.07203 0.00237 0.00000 0.03150 0.03148 2.10351 A40 2.04830 -0.00125 0.00000 -0.00139 -0.00219 2.04611 A41 2.18550 -0.00058 0.00000 0.01759 0.01745 2.20296 A42 1.48364 0.00182 0.00000 0.01764 0.01782 1.50146 A43 1.33838 0.00126 0.00000 0.02363 0.02367 1.36205 A44 1.21210 0.00016 0.00000 0.02108 0.02111 1.23320 A45 1.93611 -0.00011 0.00000 0.02176 0.02167 1.95777 A46 0.87553 -0.00303 0.00000 -0.00807 -0.00830 0.86723 A47 0.86723 -0.00164 0.00000 -0.00390 -0.00404 0.86319 A48 0.75626 -0.00085 0.00000 0.00097 0.00079 0.75704 A49 0.85183 -0.00277 0.00000 -0.00530 -0.00551 0.84632 A50 0.87047 -0.00158 0.00000 -0.00454 -0.00472 0.86575 A51 2.10895 -0.00033 0.00000 0.02127 0.02126 2.13021 A52 0.76550 -0.00104 0.00000 -0.00056 -0.00075 0.76475 A53 1.99925 0.00295 0.00000 0.03923 0.03925 2.03850 A54 1.43325 0.00180 0.00000 0.02032 0.02050 1.45375 A55 1.33754 -0.00050 0.00000 0.01082 0.01073 1.34827 A56 1.26610 0.00139 0.00000 0.02684 0.02702 1.29312 A57 2.08152 -0.00111 0.00000 0.00922 0.00898 2.09050 A58 2.11629 -0.00095 0.00000 -0.00364 -0.00528 2.11101 A59 2.11737 0.00204 0.00000 -0.00002 -0.00079 2.11658 A60 2.04680 -0.00148 0.00000 -0.00216 -0.00288 2.04391 A61 0.99632 -0.00455 0.00000 -0.01765 -0.01767 0.97865 A62 1.12125 -0.00415 0.00000 -0.02248 -0.02239 1.09886 A63 1.95066 -0.00537 0.00000 -0.04907 -0.04901 1.90165 A64 0.88315 -0.00252 0.00000 -0.02036 -0.02030 0.86285 A65 0.86145 -0.00298 0.00000 -0.01990 -0.01978 0.84167 A66 1.97141 -0.00062 0.00000 0.00602 0.00605 1.97746 A67 1.12624 -0.00383 0.00000 -0.01955 -0.01964 1.10660 A68 1.04936 -0.00350 0.00000 -0.02202 -0.02204 1.02732 A69 2.13443 -0.00476 0.00000 -0.05037 -0.05055 2.08388 A70 1.20030 0.00146 0.00000 0.02337 0.02341 1.22371 A71 1.86073 -0.00460 0.00000 -0.03306 -0.03314 1.82759 A72 1.78387 0.00058 0.00000 0.01305 0.01301 1.79688 A73 2.15388 -0.00511 0.00000 -0.04478 -0.04480 2.10907 A74 1.38058 0.00108 0.00000 0.01594 0.01600 1.39658 A75 2.16408 -0.00123 0.00000 -0.00620 -0.00797 2.15610 A76 2.06260 0.00085 0.00000 0.00470 0.00472 2.06732 A77 2.05465 0.00002 0.00000 -0.00222 -0.00232 2.05233 A78 0.88764 -0.00260 0.00000 -0.01105 -0.01114 0.87650 A79 0.86783 -0.00089 0.00000 -0.00483 -0.00511 0.86272 A80 2.04161 0.00094 0.00000 0.02700 0.02683 2.06844 A81 0.75581 -0.00056 0.00000 -0.00096 -0.00112 0.75469 A82 1.94649 0.00274 0.00000 0.02995 0.03015 1.97664 A83 1.20307 0.00320 0.00000 0.03607 0.03600 1.23908 A84 1.58719 -0.00251 0.00000 -0.01465 -0.01469 1.57250 A85 1.31419 0.00216 0.00000 0.03061 0.03075 1.34494 A86 2.22526 -0.00216 0.00000 -0.01532 -0.01553 2.20973 A87 2.12358 0.00032 0.00000 0.00281 0.00148 2.12506 A88 2.11478 0.00116 0.00000 -0.00128 -0.00159 2.11318 A89 2.04381 -0.00167 0.00000 -0.00409 -0.00406 2.03975 D1 3.12699 -0.00084 0.00000 -0.00864 -0.00818 3.11881 D2 0.04194 0.00446 0.00000 0.04754 0.04772 0.08965 D3 2.13072 0.00269 0.00000 0.04100 0.04114 2.17186 D4 1.80725 0.00358 0.00000 0.04295 0.04301 1.85026 D5 -0.07007 -0.00643 0.00000 -0.07620 -0.07588 -0.14594 D6 3.12807 -0.00113 0.00000 -0.02003 -0.01998 3.10809 D7 -1.06634 -0.00290 0.00000 -0.02656 -0.02655 -1.09289 D8 -1.38981 -0.00202 0.00000 -0.02461 -0.02468 -1.41449 D9 0.75694 -0.00362 0.00000 -0.04787 -0.04781 0.70913 D10 -2.32811 0.00167 0.00000 0.00831 0.00809 -2.32002 D11 -0.23933 -0.00010 0.00000 0.00177 0.00151 -0.23782 D12 -0.56280 0.00079 0.00000 0.00372 0.00338 -0.55941 D13 1.66405 -0.00595 0.00000 -0.06344 -0.06318 1.60087 D14 -1.42100 -0.00066 0.00000 -0.00727 -0.00728 -1.42828 D15 0.66778 -0.00243 0.00000 -0.01380 -0.01386 0.65392 D16 0.34431 -0.00154 0.00000 -0.01185 -0.01199 0.33232 D17 -2.54358 -0.00145 0.00000 -0.01207 -0.01242 -2.55599 D18 -2.99979 -0.00187 0.00000 -0.01270 -0.01314 -3.01294 D19 -2.19147 -0.00184 0.00000 -0.01841 -0.01870 -2.21017 D20 -2.91400 -0.00077 0.00000 -0.00638 -0.00655 -2.92056 D21 2.91296 -0.00119 0.00000 -0.00701 -0.00728 2.90568 D22 -2.56190 -0.00116 0.00000 -0.01272 -0.01283 -2.57473 D23 -1.94246 0.00065 0.00000 0.00368 0.00333 -1.93913 D24 -2.39868 0.00023 0.00000 0.00305 0.00260 -2.39607 D25 -1.59035 0.00026 0.00000 -0.00266 -0.00295 -1.59331 D26 -3.13142 0.00199 0.00000 0.00889 0.00860 -3.12281 D27 0.09148 0.00780 0.00000 0.09664 0.09630 0.18778 D28 -1.34405 0.00525 0.00000 0.05301 0.05272 -1.29133 D29 -0.04640 -0.00332 0.00000 -0.04737 -0.04744 -0.09384 D30 -3.10669 0.00249 0.00000 0.04038 0.04026 -3.06643 D31 1.74097 -0.00006 0.00000 -0.00325 -0.00332 1.73764 D32 -2.01445 -0.00282 0.00000 -0.04517 -0.04518 -2.05963 D33 1.20844 0.00298 0.00000 0.04258 0.04251 1.25096 D34 -0.22708 0.00044 0.00000 -0.00104 -0.00107 -0.22815 D35 -1.59868 -0.00399 0.00000 -0.05609 -0.05562 -1.65430 D36 1.62422 0.00181 0.00000 0.03166 0.03208 1.65629 D37 0.18869 -0.00073 0.00000 -0.01196 -0.01151 0.17718 D38 2.63204 0.00166 0.00000 0.01207 0.01222 2.64425 D39 1.60279 0.00104 0.00000 0.00811 0.00828 1.61107 D40 1.88641 0.00200 0.00000 0.01703 0.01735 1.90376 D41 -1.45032 0.00030 0.00000 0.00407 0.00406 -1.44626 D42 -2.47957 -0.00031 0.00000 0.00011 0.00013 -2.47944 D43 -2.19595 0.00065 0.00000 0.00903 0.00920 -2.18675 D44 -3.02083 0.00010 0.00000 -0.00678 -0.00670 -3.02754 D45 2.23310 -0.00051 0.00000 -0.01074 -0.01064 2.22247 D46 2.51672 0.00045 0.00000 -0.00181 -0.00157 2.51515 D47 -2.54949 0.00091 0.00000 -0.00682 -0.00668 -2.55617 D48 2.70445 0.00029 0.00000 -0.01079 -0.01061 2.69383 D49 2.98807 0.00125 0.00000 -0.00186 -0.00155 2.98652 D50 2.41725 0.00054 0.00000 0.00088 0.00090 2.41815 D51 -2.44012 -0.00071 0.00000 -0.00278 -0.00274 -2.44286 D52 2.95918 0.00016 0.00000 0.00193 0.00200 2.96118 D53 -3.01162 -0.00021 0.00000 -0.00186 -0.00196 -3.01358 D54 -1.58581 -0.00146 0.00000 -0.00552 -0.00560 -1.59141 D55 -2.46969 -0.00059 0.00000 -0.00081 -0.00086 -2.47055 D56 1.90618 0.00063 0.00000 -0.00537 -0.00546 1.90072 D57 -2.95119 -0.00062 0.00000 -0.00903 -0.00910 -2.96029 D58 2.44811 0.00025 0.00000 -0.00433 -0.00436 2.44375 D59 -2.58555 -0.00060 0.00000 -0.00826 -0.00849 -2.59404 D60 -1.58539 0.00028 0.00000 -0.00218 -0.00241 -1.58781 D61 -2.22122 -0.00112 0.00000 -0.00868 -0.00906 -2.23027 D62 1.52854 -0.00058 0.00000 -0.00578 -0.00580 1.52274 D63 2.52870 0.00029 0.00000 0.00030 0.00027 2.52897 D64 1.89288 -0.00111 0.00000 -0.00619 -0.00637 1.88651 D65 -2.91508 -0.00052 0.00000 -0.00421 -0.00439 -2.91947 D66 -1.91492 0.00035 0.00000 0.00187 0.00168 -1.91324 D67 -2.55075 -0.00105 0.00000 -0.00462 -0.00496 -2.55571 D68 2.91686 -0.00115 0.00000 -0.00511 -0.00536 2.91150 D69 -2.36617 -0.00028 0.00000 0.00097 0.00071 -2.36546 D70 -3.00199 -0.00167 0.00000 -0.00553 -0.00593 -3.00792 D71 -0.81031 -0.00056 0.00000 0.00369 0.00353 -0.80678 D72 0.87662 0.00035 0.00000 -0.01071 -0.01030 0.86632 D73 2.50652 0.00071 0.00000 0.00383 0.00402 2.51054 D74 2.98354 0.00133 0.00000 0.00376 0.00401 2.98755 D75 1.84853 0.00250 0.00000 0.02433 0.02460 1.87313 D76 -2.26799 0.00068 0.00000 0.01309 0.01318 -2.25481 D77 -3.02080 0.00026 0.00000 -0.00533 -0.00526 -3.02606 D78 -2.54377 0.00088 0.00000 -0.00540 -0.00527 -2.54904 D79 2.60439 0.00205 0.00000 0.01517 0.01532 2.61972 D80 -1.51212 0.00023 0.00000 0.00393 0.00389 -1.50822 D81 2.25554 -0.00074 0.00000 -0.01228 -0.01217 2.24336 D82 2.73256 -0.00012 0.00000 -0.01235 -0.01218 2.72038 D83 1.59754 0.00104 0.00000 0.00822 0.00841 1.60595 D84 -2.51897 -0.00077 0.00000 -0.00302 -0.00302 -2.52199 D85 -1.84138 -0.00084 0.00000 -0.02013 -0.01992 -1.86130 D86 1.81498 0.00133 0.00000 0.02740 0.02720 1.84217 D87 -0.25427 0.00076 0.00000 -0.00114 -0.00128 -0.25555 D88 0.18995 -0.00102 0.00000 -0.01805 -0.01718 0.17278 D89 -1.46149 0.00566 0.00000 0.05853 0.05830 -1.40319 D90 1.61287 -0.00082 0.00000 -0.00840 -0.00855 1.60433 D91 -1.92612 -0.00299 0.00000 -0.05101 -0.05115 -1.97728 D92 -1.48189 -0.00477 0.00000 -0.06792 -0.06705 -1.54895 D93 -3.13334 0.00191 0.00000 0.00867 0.00843 -3.12491 D94 -0.05898 -0.00457 0.00000 -0.05827 -0.05842 -0.11740 D95 1.29696 0.00281 0.00000 0.03593 0.03575 1.33272 D96 1.74119 0.00103 0.00000 0.01902 0.01986 1.76105 D97 0.08975 0.00771 0.00000 0.09560 0.09534 0.18509 D98 -3.11908 0.00123 0.00000 0.02867 0.02849 -3.09059 D99 0.67986 -0.00279 0.00000 -0.01406 -0.01414 0.66572 D100 2.03833 0.00265 0.00000 0.04655 0.04671 2.08504 D101 -1.15309 -0.00220 0.00000 -0.01621 -0.01619 -1.16928 D102 0.35258 -0.00183 0.00000 -0.01251 -0.01265 0.33993 D103 1.71105 0.00361 0.00000 0.04810 0.04820 1.75925 D104 -1.48037 -0.00124 0.00000 -0.01465 -0.01469 -1.49507 D105 1.76556 -0.00671 0.00000 -0.07229 -0.07216 1.69339 D106 3.12403 -0.00127 0.00000 -0.01168 -0.01131 3.11272 D107 -0.06740 -0.00611 0.00000 -0.07444 -0.07421 -0.14160 D108 -1.30909 -0.00028 0.00000 -0.00588 -0.00610 -1.31519 D109 0.04938 0.00516 0.00000 0.05472 0.05475 0.10413 D110 3.14114 0.00031 0.00000 -0.00803 -0.00814 3.13300 Item Value Threshold Converged? Maximum Force 0.013786 0.000450 NO RMS Force 0.002829 0.000300 NO Maximum Displacement 0.086391 0.001800 NO RMS Displacement 0.013036 0.001200 NO Predicted change in Energy=-1.459878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204644 0.750552 0.003483 2 6 0 -1.460893 0.217758 -0.148566 3 1 0 0.668320 0.129947 0.033205 4 1 0 -0.042952 1.812178 -0.014348 5 6 0 -2.604682 0.987155 -0.164321 6 1 0 -1.563247 -0.852500 -0.154309 7 1 0 -3.569938 0.533167 -0.268089 8 1 0 -2.555926 2.055606 -0.228220 9 6 0 -2.724530 1.209176 1.995215 10 6 0 -1.391439 1.542457 2.085934 11 1 0 -3.477488 1.966792 1.911485 12 1 0 -3.059324 0.203252 2.158313 13 6 0 -0.383934 0.617272 2.175797 14 1 0 -1.112042 2.570877 1.961132 15 1 0 0.645866 0.907803 2.218914 16 1 0 -0.600180 -0.427866 2.309393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373008 0.000000 3 H 1.071495 2.138762 0.000000 4 H 1.074017 2.137931 1.827039 0.000000 5 C 2.417503 1.378576 3.389154 2.695480 0.000000 6 H 2.107244 1.075156 2.445456 3.071057 2.114004 7 H 3.383225 2.135846 4.268044 3.760303 1.071724 8 H 2.699144 2.140824 3.764607 2.533778 1.071470 9 C 3.244558 2.678710 4.065175 3.404822 2.174224 10 C 2.524321 2.598585 3.232876 2.510448 2.616097 11 H 3.978846 3.371881 4.908122 3.940656 2.455697 12 H 3.618291 2.806579 4.291480 4.050630 2.493157 13 C 2.183771 2.592705 2.436273 2.518096 3.247258 14 H 2.823003 3.179575 3.583955 2.370886 3.041989 15 H 2.378283 3.243387 2.320106 2.505959 4.031397 16 H 2.619607 2.683136 2.664823 3.275374 3.484189 6 7 8 9 10 6 H 0.000000 7 H 2.441276 0.000000 8 H 3.073752 1.829653 0.000000 9 C 3.196801 2.508834 2.385064 0.000000 10 C 3.283904 3.362432 2.640958 1.377112 0.000000 11 H 3.985000 2.610434 2.331416 1.071419 2.135906 12 H 2.949760 2.501400 3.062706 1.072647 2.140222 13 C 2.996732 4.016252 3.544806 2.421023 1.370806 14 H 4.049467 3.893962 2.672745 2.110808 1.072980 15 H 3.689313 4.909026 4.190154 3.391229 2.138008 16 H 2.679111 4.048019 4.053647 2.700274 2.134994 11 12 13 14 15 11 H 0.000000 12 H 1.829168 0.000000 13 C 3.385430 2.707293 0.000000 14 H 2.441868 3.071879 2.095899 0.000000 15 H 4.268257 3.772068 1.070866 2.433620 0.000000 16 H 3.764521 2.543330 1.075604 3.061985 1.828887 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 -1.216316 0.993072 -0.335395 2 6 0 -0.069473 1.268556 0.367463 3 1 0 -2.186299 1.115384 0.103096 4 1 0 -1.185344 0.753296 -1.381847 5 6 0 1.192588 1.096400 -0.159828 6 1 0 -0.159239 1.533348 1.405629 7 1 0 2.065242 1.306208 0.425875 8 1 0 1.337878 0.899564 -1.202993 9 6 0 1.251919 -1.052690 0.164431 10 6 0 -0.003210 -1.220263 -0.376871 11 1 0 2.130796 -1.155692 -0.439642 12 1 0 1.394429 -0.967504 1.224150 13 6 0 -1.162423 -1.082383 0.341686 14 1 0 -0.088997 -1.348105 -1.438748 15 1 0 -2.124883 -1.193685 -0.114425 16 1 0 -1.142088 -0.958965 1.409992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4827315 4.1390818 2.5435998 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 232.8743250002 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) = -231.584390843 A.U. after 13 cycles Convg = 0.1591D-08 -V/T = 2.0011 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 -0.007496075 -0.017403535 0.022167561 2 6 -0.000252892 -0.003520669 -0.057200150 3 1 0.000908419 -0.000457720 -0.010244547 4 1 0.001328930 -0.002704859 -0.007282691 5 6 0.003477041 -0.007509986 0.028216938 6 1 0.000041188 0.000127011 -0.000524165 7 1 -0.000338658 0.000943107 -0.006505607 8 1 -0.000006280 -0.001331460 -0.013016694 9 6 0.009691497 0.001435684 -0.027577054 10 6 -0.006583354 0.008306042 0.063915490 11 1 -0.001153393 0.000422766 0.008071506 12 1 -0.000122746 0.001971971 0.007777328 13 6 0.000369019 0.013094785 -0.024493445 14 1 -0.000890817 0.002289907 0.001863380 15 1 -0.000052267 0.001590982 0.012060672 16 1 0.001080389 0.002745974 0.002771480 ------------------------------------------------------------------- Cartesian Forces: Max 0.063915490 RMS 0.015487151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010620603 RMS 0.002116579 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 --- -0.02703 0.00316 0.00376 0.00496 0.00797 Eigenvalues --- 0.00839 0.00928 0.00968 0.01087 0.01123 Eigenvalues --- 0.01160 0.01204 0.01239 0.01258 0.01345 Eigenvalues --- 0.01470 0.01802 0.01954 0.02268 0.02738 Eigenvalues --- 0.03338 0.03700 0.03880 0.04845 0.05882 Eigenvalues --- 0.06168 0.06252 0.07544 0.17285 0.21634 Eigenvalues --- 0.23739 0.25707 0.26214 0.26582 0.28027 Eigenvalues --- 0.29122 0.31341 0.31510 0.32111 0.33527 Eigenvalues --- 0.33808 0.39099 Eigenvectors required to have negative eigenvalues: R5 R21 R8 R25 R23 1 0.29160 -0.28946 0.19487 -0.18107 -0.17388 R18 R16 D106 D94 R24 1 0.17205 0.16300 -0.14600 -0.14271 -0.13889 RFO step: Lambda0=5.849503560D-06 Lambda=-2.40458575D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.01302285 RMS(Int)= 0.00043279 Iteration 2 RMS(Cart)= 0.00022903 RMS(Int)= 0.00035667 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00035667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59461 -0.00308 0.00000 -0.00107 -0.00068 2.59393 R2 2.02483 -0.00070 0.00000 0.00070 0.00080 2.02563 R3 2.02960 0.00045 0.00000 -0.00002 -0.00026 2.02934 R4 4.77028 0.00398 0.00000 0.05384 0.05401 4.82428 R5 4.12673 -0.00073 0.00000 -0.03332 -0.03330 4.09343 R6 5.33470 0.00542 0.00000 0.09218 0.09215 5.42685 R7 4.49430 0.00390 0.00000 0.04548 0.04511 4.53941 R8 4.95034 -0.00359 0.00000 -0.05785 -0.05813 4.89221 R9 2.60513 -0.00409 0.00000 0.00074 0.00106 2.60619 R10 2.03175 -0.00013 0.00000 -0.00020 -0.00020 2.03155 R11 5.06203 0.00185 0.00000 0.02589 0.02561 5.08764 R12 4.91061 0.01062 0.00000 0.12945 0.12941 5.04003 R13 5.30367 0.00205 0.00000 0.03211 0.03226 5.33593 R14 4.89950 0.00408 0.00000 0.04847 0.04855 4.94805 R15 5.07039 0.00211 0.00000 0.02418 0.02450 5.09489 R16 4.60389 0.00299 0.00000 0.02879 0.02840 4.63229 R17 4.74406 0.00324 0.00000 0.04672 0.04731 4.79137 R18 4.75851 -0.00252 0.00000 -0.03673 -0.03713 4.72139 R19 2.02527 -0.00069 0.00000 0.00107 0.00110 2.02636 R20 2.02478 -0.00036 0.00000 -0.00045 -0.00044 2.02434 R21 4.10869 -0.00083 0.00000 -0.04593 -0.04602 4.06267 R22 4.94371 0.00311 0.00000 0.04446 0.04408 4.98779 R23 4.64060 0.00176 0.00000 0.00835 0.00828 4.64888 R24 4.71138 -0.00116 0.00000 -0.02742 -0.02761 4.68378 R25 4.74101 0.00153 0.00000 -0.00033 -0.00040 4.74060 R26 4.50712 0.00002 0.00000 -0.00283 -0.00309 4.50403 R27 4.99069 0.00414 0.00000 0.06722 0.06756 5.05825 R28 2.60237 -0.00438 0.00000 0.00014 0.00066 2.60303 R29 2.02469 -0.00071 0.00000 0.00097 0.00105 2.02574 R30 2.02701 -0.00012 0.00000 -0.00026 -0.00028 2.02673 R31 2.59045 -0.00346 0.00000 -0.00120 -0.00060 2.58985 R32 2.02764 -0.00070 0.00000 0.00001 0.00006 2.02769 R33 2.02364 -0.00064 0.00000 0.00060 0.00075 2.02439 R34 2.03260 0.00050 0.00000 0.00007 0.00014 2.03274 A1 2.12204 -0.00011 0.00000 0.00059 -0.00077 2.12127 A2 2.11704 0.00067 0.00000 -0.00418 -0.00491 2.11213 A3 1.60372 0.00260 0.00000 0.02515 0.02511 1.62884 A4 2.04431 0.00237 0.00000 0.03184 0.03186 2.07617 A5 2.03792 -0.00104 0.00000 -0.00410 -0.00442 2.03350 A6 2.14343 0.00082 0.00000 0.02537 0.02517 2.16860 A7 2.23460 0.00017 0.00000 0.01562 0.01555 2.25015 A8 1.28815 0.00224 0.00000 0.03341 0.03337 1.32152 A9 1.40813 0.00171 0.00000 0.02744 0.02745 1.43558 A10 0.95516 0.00036 0.00000 0.00697 0.00716 0.96233 A11 1.46688 -0.00112 0.00000 -0.00363 -0.00349 1.46339 A12 2.07373 -0.00057 0.00000 0.00289 0.00279 2.07653 A13 0.90068 -0.00167 0.00000 -0.01060 -0.01075 0.88993 A14 0.85525 -0.00049 0.00000 0.00029 0.00003 0.85527 A15 0.82731 -0.00177 0.00000 -0.01426 -0.01450 0.81281 A16 0.95982 -0.00195 0.00000 -0.01636 -0.01637 0.94346 A17 1.19299 -0.00099 0.00000 -0.00733 -0.00754 1.18544 A18 0.74331 -0.00008 0.00000 0.00296 0.00272 0.74603 A19 2.14578 -0.00137 0.00000 -0.01053 -0.01189 2.13389 A20 2.06460 0.00036 0.00000 0.00164 0.00165 2.06625 A21 1.77151 -0.00322 0.00000 -0.02931 -0.02950 1.74202 A22 2.01759 -0.00342 0.00000 -0.03711 -0.03728 1.98032 A23 2.06749 0.00060 0.00000 0.00374 0.00384 2.07133 A24 1.84303 -0.00344 0.00000 -0.03628 -0.03638 1.80665 A25 1.99425 -0.00302 0.00000 -0.03482 -0.03509 1.95916 A26 1.90476 0.00086 0.00000 0.01206 0.01205 1.91681 A27 2.11133 0.00004 0.00000 0.00695 0.00691 2.11823 A28 1.51580 0.00104 0.00000 0.01383 0.01387 1.52967 A29 1.76983 0.00143 0.00000 0.01941 0.01939 1.78922 A30 1.36526 0.00151 0.00000 0.02193 0.02193 1.38718 A31 0.95384 -0.00242 0.00000 -0.01001 -0.01020 0.94364 A32 1.05554 -0.00196 0.00000 -0.00917 -0.00941 1.04613 A33 0.81078 -0.00159 0.00000 -0.01275 -0.01285 0.79793 A34 0.83168 -0.00157 0.00000 -0.01382 -0.01384 0.81783 A35 1.04776 -0.00205 0.00000 -0.01124 -0.01135 1.03641 A36 0.96244 -0.00168 0.00000 -0.00925 -0.00944 0.95300 A37 2.10825 -0.00086 0.00000 -0.00478 -0.00602 2.10224 A38 2.11702 0.00090 0.00000 -0.00396 -0.00516 2.11187 A39 2.10351 0.00205 0.00000 0.03045 0.03041 2.13392 A40 2.04611 -0.00076 0.00000 -0.00366 -0.00452 2.04160 A41 2.20296 0.00014 0.00000 0.01850 0.01835 2.22130 A42 1.50146 0.00132 0.00000 0.01658 0.01679 1.51825 A43 1.36205 0.00127 0.00000 0.02430 0.02436 1.38642 A44 1.23320 0.00061 0.00000 0.02378 0.02388 1.25709 A45 1.95777 0.00046 0.00000 0.02422 0.02419 1.98197 A46 0.86723 -0.00171 0.00000 -0.00672 -0.00697 0.86026 A47 0.86319 -0.00095 0.00000 -0.00333 -0.00350 0.85970 A48 0.75704 -0.00042 0.00000 0.00103 0.00084 0.75788 A49 0.84632 -0.00149 0.00000 -0.00360 -0.00381 0.84250 A50 0.86575 -0.00093 0.00000 -0.00395 -0.00415 0.86160 A51 2.13021 0.00040 0.00000 0.02384 0.02384 2.15405 A52 0.76475 -0.00055 0.00000 -0.00054 -0.00072 0.76404 A53 2.03850 0.00259 0.00000 0.03896 0.03897 2.07748 A54 1.45375 0.00139 0.00000 0.02044 0.02066 1.47441 A55 1.34827 -0.00003 0.00000 0.01194 0.01192 1.36019 A56 1.29312 0.00145 0.00000 0.02896 0.02917 1.32230 A57 2.09050 -0.00041 0.00000 0.00994 0.00977 2.10027 A58 2.11101 -0.00065 0.00000 -0.00508 -0.00674 2.10427 A59 2.11658 0.00081 0.00000 -0.00354 -0.00437 2.11221 A60 2.04391 -0.00087 0.00000 -0.00362 -0.00437 2.03954 A61 0.97865 -0.00264 0.00000 -0.01384 -0.01391 0.96473 A62 1.09886 -0.00256 0.00000 -0.01896 -0.01894 1.07992 A63 1.90165 -0.00395 0.00000 -0.04595 -0.04590 1.85575 A64 0.86285 -0.00176 0.00000 -0.01873 -0.01872 0.84414 A65 0.84167 -0.00197 0.00000 -0.01847 -0.01841 0.82326 A66 1.97746 -0.00012 0.00000 0.01148 0.01144 1.98890 A67 1.10660 -0.00236 0.00000 -0.01677 -0.01691 1.08969 A68 1.02732 -0.00226 0.00000 -0.01953 -0.01960 1.00771 A69 2.08388 -0.00374 0.00000 -0.04814 -0.04833 2.03555 A70 1.22371 0.00137 0.00000 0.02829 0.02829 1.25200 A71 1.82759 -0.00320 0.00000 -0.03360 -0.03366 1.79392 A72 1.79688 0.00066 0.00000 0.01652 0.01644 1.81332 A73 2.10907 -0.00378 0.00000 -0.04613 -0.04617 2.06291 A74 1.39658 0.00099 0.00000 0.01886 0.01894 1.41552 A75 2.15610 -0.00091 0.00000 -0.00802 -0.00982 2.14629 A76 2.06732 0.00050 0.00000 0.00309 0.00322 2.07054 A77 2.05233 -0.00016 0.00000 -0.00210 -0.00209 2.05024 A78 0.87650 -0.00153 0.00000 -0.00784 -0.00800 0.86849 A79 0.86272 -0.00057 0.00000 -0.00296 -0.00326 0.85946 A80 2.06844 0.00129 0.00000 0.03407 0.03393 2.10236 A81 0.75469 -0.00029 0.00000 0.00039 0.00022 0.75491 A82 1.97664 0.00230 0.00000 0.03362 0.03378 2.01042 A83 1.23908 0.00260 0.00000 0.04057 0.04057 1.27964 A84 1.57250 -0.00164 0.00000 -0.01367 -0.01366 1.55884 A85 1.34494 0.00200 0.00000 0.03403 0.03426 1.37920 A86 2.20973 -0.00150 0.00000 -0.01270 -0.01285 2.19688 A87 2.12506 0.00015 0.00000 0.00010 -0.00158 2.12348 A88 2.11318 0.00038 0.00000 -0.00313 -0.00358 2.10960 A89 2.03975 -0.00092 0.00000 -0.00374 -0.00384 2.03591 D1 3.11881 -0.00052 0.00000 -0.00218 -0.00177 3.11703 D2 0.08965 0.00367 0.00000 0.05186 0.05197 0.14162 D3 2.17186 0.00258 0.00000 0.04644 0.04654 2.21840 D4 1.85026 0.00302 0.00000 0.04677 0.04683 1.89709 D5 -0.14594 -0.00532 0.00000 -0.07869 -0.07828 -0.22422 D6 3.10809 -0.00113 0.00000 -0.02465 -0.02453 3.08356 D7 -1.09289 -0.00222 0.00000 -0.03007 -0.02996 -1.12285 D8 -1.41449 -0.00178 0.00000 -0.02974 -0.02967 -1.44416 D9 0.70913 -0.00317 0.00000 -0.04830 -0.04819 0.66094 D10 -2.32002 0.00102 0.00000 0.00574 0.00555 -2.31446 D11 -0.23782 -0.00007 0.00000 0.00032 0.00013 -0.23769 D12 -0.55941 0.00037 0.00000 0.00066 0.00042 -0.55900 D13 1.60087 -0.00471 0.00000 -0.06359 -0.06342 1.53745 D14 -1.42828 -0.00052 0.00000 -0.00954 -0.00967 -1.43795 D15 0.65392 -0.00161 0.00000 -0.01496 -0.01510 0.63882 D16 0.33232 -0.00117 0.00000 -0.01463 -0.01481 0.31751 D17 -2.55599 -0.00115 0.00000 -0.01161 -0.01199 -2.56798 D18 -3.01294 -0.00137 0.00000 -0.01195 -0.01237 -3.02531 D19 -2.21017 -0.00152 0.00000 -0.01702 -0.01746 -2.22763 D20 -2.92056 -0.00062 0.00000 -0.00778 -0.00793 -2.92849 D21 2.90568 -0.00084 0.00000 -0.00811 -0.00832 2.89736 D22 -2.57473 -0.00099 0.00000 -0.01318 -0.01341 -2.58814 D23 -1.93913 0.00031 0.00000 0.00166 0.00131 -1.93782 D24 -2.39607 0.00009 0.00000 0.00133 0.00092 -2.39515 D25 -1.59331 -0.00006 0.00000 -0.00375 -0.00417 -1.59747 D26 -3.12281 0.00133 0.00000 0.00912 0.00885 -3.11396 D27 0.18778 0.00650 0.00000 0.09757 0.09713 0.28491 D28 -1.29133 0.00409 0.00000 0.05215 0.05187 -1.23946 D29 -0.09384 -0.00288 0.00000 -0.04514 -0.04518 -0.13902 D30 -3.06643 0.00229 0.00000 0.04332 0.04310 -3.02333 D31 1.73764 -0.00012 0.00000 -0.00211 -0.00216 1.73548 D32 -2.05963 -0.00258 0.00000 -0.04593 -0.04591 -2.10555 D33 1.25096 0.00260 0.00000 0.04252 0.04236 1.29332 D34 -0.22815 0.00019 0.00000 -0.00290 -0.00289 -0.23105 D35 -1.65430 -0.00338 0.00000 -0.05487 -0.05446 -1.70876 D36 1.65629 0.00179 0.00000 0.03359 0.03382 1.69012 D37 0.17718 -0.00061 0.00000 -0.01184 -0.01144 0.16575 D38 2.64425 0.00125 0.00000 0.01375 0.01393 2.65818 D39 1.61107 0.00086 0.00000 0.01077 0.01098 1.62205 D40 1.90376 0.00167 0.00000 0.02076 0.02110 1.92485 D41 -1.44626 0.00026 0.00000 0.00490 0.00491 -1.44134 D42 -2.47944 -0.00013 0.00000 0.00193 0.00197 -2.47747 D43 -2.18675 0.00068 0.00000 0.01191 0.01208 -2.17467 D44 -3.02754 -0.00013 0.00000 -0.00789 -0.00780 -3.03534 D45 2.22247 -0.00053 0.00000 -0.01086 -0.01075 2.21172 D46 2.51515 0.00028 0.00000 -0.00088 -0.00063 2.51452 D47 -2.55617 0.00025 0.00000 -0.00842 -0.00825 -2.56442 D48 2.69383 -0.00015 0.00000 -0.01139 -0.01120 2.68263 D49 2.98652 0.00066 0.00000 -0.00141 -0.00108 2.98544 D50 2.41815 0.00025 0.00000 -0.00027 -0.00023 2.41793 D51 -2.44286 -0.00039 0.00000 -0.00206 -0.00201 -2.44487 D52 2.96118 0.00014 0.00000 0.00413 0.00425 2.96543 D53 -3.01358 -0.00020 0.00000 -0.00395 -0.00404 -3.01761 D54 -1.59141 -0.00084 0.00000 -0.00575 -0.00582 -1.59723 D55 -2.47055 -0.00031 0.00000 0.00044 0.00044 -2.47011 D56 1.90072 0.00003 0.00000 -0.00970 -0.00978 1.89094 D57 -2.96029 -0.00061 0.00000 -0.01150 -0.01157 -2.97186 D58 2.44375 -0.00008 0.00000 -0.00531 -0.00531 2.43844 D59 -2.59404 -0.00059 0.00000 -0.00937 -0.00967 -2.60370 D60 -1.58781 0.00000 0.00000 -0.00371 -0.00399 -1.59180 D61 -2.23027 -0.00090 0.00000 -0.00716 -0.00765 -2.23792 D62 1.52274 -0.00046 0.00000 -0.00707 -0.00713 1.51561 D63 2.52897 0.00013 0.00000 -0.00141 -0.00146 2.52752 D64 1.88651 -0.00077 0.00000 -0.00486 -0.00511 1.88140 D65 -2.91947 -0.00042 0.00000 -0.00562 -0.00581 -2.92528 D66 -1.91324 0.00017 0.00000 0.00005 -0.00013 -1.91338 D67 -2.55571 -0.00073 0.00000 -0.00341 -0.00379 -2.55950 D68 2.91150 -0.00075 0.00000 -0.00614 -0.00639 2.90511 D69 -2.36546 -0.00016 0.00000 -0.00048 -0.00071 -2.36617 D70 -3.00792 -0.00106 0.00000 -0.00393 -0.00437 -3.01229 D71 -0.80678 -0.00019 0.00000 0.00323 0.00305 -0.80373 D72 0.86632 -0.00007 0.00000 -0.01218 -0.01173 0.85459 D73 2.51054 0.00053 0.00000 0.00451 0.00468 2.51523 D74 2.98755 0.00085 0.00000 0.00423 0.00447 2.99202 D75 1.87313 0.00209 0.00000 0.02818 0.02846 1.90159 D76 -2.25481 0.00077 0.00000 0.01842 0.01850 -2.23631 D77 -3.02606 -0.00002 0.00000 -0.00708 -0.00700 -3.03305 D78 -2.54904 0.00030 0.00000 -0.00735 -0.00721 -2.55625 D79 2.61972 0.00154 0.00000 0.01659 0.01678 2.63650 D80 -1.50822 0.00022 0.00000 0.00683 0.00682 -1.50141 D81 2.24336 -0.00071 0.00000 -0.01328 -0.01318 2.23019 D82 2.72038 -0.00038 0.00000 -0.01356 -0.01339 2.70699 D83 1.60595 0.00085 0.00000 0.01039 0.01059 1.61655 D84 -2.52199 -0.00046 0.00000 0.00062 0.00064 -2.52135 D85 -1.86130 -0.00094 0.00000 -0.01997 -0.01976 -1.88106 D86 1.84217 0.00137 0.00000 0.02700 0.02678 1.86896 D87 -0.25555 0.00033 0.00000 -0.00364 -0.00368 -0.25923 D88 0.17278 -0.00083 0.00000 -0.01746 -0.01667 0.15611 D89 -1.40319 0.00448 0.00000 0.05975 0.05943 -1.34375 D90 1.60433 -0.00063 0.00000 -0.00341 -0.00348 1.60084 D91 -1.97728 -0.00287 0.00000 -0.05404 -0.05406 -2.03134 D92 -1.54895 -0.00402 0.00000 -0.06786 -0.06706 -1.61600 D93 -3.12491 0.00128 0.00000 0.00935 0.00905 -3.11586 D94 -0.11740 -0.00383 0.00000 -0.05380 -0.05387 -0.17127 D95 1.33272 0.00230 0.00000 0.03381 0.03364 1.36636 D96 1.76105 0.00115 0.00000 0.01999 0.02065 1.78169 D97 0.18509 0.00645 0.00000 0.09720 0.09675 0.28183 D98 -3.09059 0.00134 0.00000 0.03405 0.03384 -3.05675 D99 0.66572 -0.00180 0.00000 -0.01421 -0.01437 0.65135 D100 2.08504 0.00273 0.00000 0.05434 0.05439 2.13944 D101 -1.16928 -0.00158 0.00000 -0.01921 -0.01918 -1.18845 D102 0.33993 -0.00133 0.00000 -0.01400 -0.01418 0.32575 D103 1.75925 0.00320 0.00000 0.05455 0.05459 1.81384 D104 -1.49507 -0.00111 0.00000 -0.01900 -0.01898 -1.51405 D105 1.69339 -0.00536 0.00000 -0.07289 -0.07273 1.62066 D106 3.11272 -0.00083 0.00000 -0.00435 -0.00397 3.10875 D107 -0.14160 -0.00514 0.00000 -0.07789 -0.07754 -0.21914 D108 -1.31519 -0.00034 0.00000 -0.01062 -0.01089 -1.32608 D109 0.10413 0.00419 0.00000 0.05792 0.05787 0.16201 D110 3.13300 -0.00012 0.00000 -0.01563 -0.01570 3.11730 Item Value Threshold Converged? Maximum Force 0.010621 0.000450 NO RMS Force 0.002117 0.000300 NO Maximum Displacement 0.091623 0.001800 NO RMS Displacement 0.013064 0.001200 NO Predicted change in Energy=-1.180341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212247 0.733816 0.011537 2 6 0 -1.464347 0.203658 -0.176453 3 1 0 0.663812 0.116135 0.012706 4 1 0 -0.050494 1.795029 -0.018193 5 6 0 -2.603822 0.980214 -0.152499 6 1 0 -1.569334 -0.866135 -0.192179 7 1 0 -3.569776 0.531779 -0.277705 8 1 0 -2.547229 2.045975 -0.244691 9 6 0 -2.718440 1.212561 1.981706 10 6 0 -1.392156 1.557841 2.120115 11 1 0 -3.475615 1.969223 1.924476 12 1 0 -3.049636 0.208217 2.160178 13 6 0 -0.381820 0.633127 2.168690 14 1 0 -1.114919 2.588511 2.009617 15 1 0 0.645569 0.926272 2.247036 16 1 0 -0.596576 -0.412599 2.300675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372648 0.000000 3 H 1.071919 2.138341 0.000000 4 H 1.073881 2.134593 1.824794 0.000000 5 C 2.409823 1.379135 3.383985 2.683550 0.000000 6 H 2.107849 1.075048 2.448218 3.069029 2.116777 7 H 3.376015 2.133247 4.263844 3.748131 1.072305 8 H 2.690642 2.138088 3.755173 2.519516 1.071237 9 C 3.223626 2.692263 4.064325 3.384790 2.149873 10 C 2.552901 2.667067 3.278215 2.535484 2.639425 11 H 3.979339 3.402399 4.921753 3.941543 2.460079 12 H 3.597733 2.823650 4.290665 4.032136 2.478549 13 C 2.166149 2.618397 2.451304 2.498450 3.231978 14 H 2.871764 3.254001 3.642002 2.423763 3.078667 15 H 2.402154 3.293511 2.376738 2.523986 4.039705 16 H 2.588847 2.696102 2.665134 3.247919 3.462229 6 7 8 9 10 6 H 0.000000 7 H 2.441976 0.000000 8 H 3.072364 1.827425 0.000000 9 C 3.219813 2.508620 2.383430 0.000000 10 C 3.354662 3.397701 2.676710 1.377463 0.000000 11 H 4.019128 2.631485 2.360737 1.071974 2.132677 12 H 2.979783 2.513665 3.068088 1.072497 2.137833 13 C 3.038367 4.019724 3.536883 2.414643 1.370487 14 H 4.121768 3.935519 2.725392 2.113125 1.073010 15 H 3.750772 4.929409 4.201952 3.386579 2.137127 16 H 2.714088 4.047198 4.040857 2.691690 2.132648 11 12 13 14 15 11 H 0.000000 12 H 1.827063 0.000000 13 C 3.378811 2.701455 0.000000 14 H 2.442059 3.071090 2.094341 0.000000 15 H 4.263326 3.765326 1.071261 2.432842 0.000000 16 H 3.755459 2.534295 1.075678 3.059421 1.827123 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774510 1.355592 -0.335231 2 6 0 1.277842 0.278478 0.350804 3 1 0 0.772045 2.339671 0.089734 4 1 0 0.535923 1.283956 -1.379819 5 6 0 1.262682 -0.998472 -0.169948 6 1 0 1.552857 0.412092 1.381456 7 1 0 1.640905 -1.823028 0.401797 8 1 0 1.100046 -1.166085 -1.215416 9 6 0 -0.821169 -1.398375 0.175882 10 6 0 -1.246893 -0.203436 -0.361038 11 1 0 -0.815643 -2.291300 -0.417230 12 1 0 -0.710951 -1.520017 1.235743 13 6 0 -1.246865 0.972587 0.342670 14 1 0 -1.419645 -0.147436 -1.418568 15 1 0 -1.554752 1.895844 -0.104994 16 1 0 -1.101429 0.978052 1.408457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5136836 4.0895971 2.5266596 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 232.5486208534 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) = -231.596156200 A.U. after 14 cycles Convg = 0.5655D-08 -V/T = 2.0012 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 -0.004588110 -0.014859131 0.019074466 2 6 0.000555449 -0.002065413 -0.042904261 3 1 0.000740727 -0.000270646 -0.008357773 4 1 0.001293426 -0.002454811 -0.006226539 5 6 0.001047932 -0.005766459 0.024691146 6 1 -0.000122494 0.000092519 -0.000807158 7 1 -0.000481365 0.001333624 -0.005296790 8 1 -0.000210239 -0.001005107 -0.010988582 9 6 0.006218975 0.001512349 -0.024340285 10 6 -0.004298888 0.005430308 0.048492455 11 1 -0.001336272 -0.000106871 0.006715242 12 1 -0.000240939 0.001596195 0.006430736 13 6 0.001538112 0.010264237 -0.021230220 14 1 -0.001216018 0.002531800 0.002541920 15 1 -0.000082555 0.001119450 0.009911361 16 1 0.001182260 0.002647955 0.002294283 ------------------------------------------------------------------- Cartesian Forces: Max 0.048492455 RMS 0.012225513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007854684 RMS 0.001618487 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 --- -0.02696 0.00317 0.00425 0.00515 0.00801 Eigenvalues --- 0.00836 0.00927 0.00972 0.01084 0.01123 Eigenvalues --- 0.01158 0.01202 0.01241 0.01256 0.01348 Eigenvalues --- 0.01471 0.01792 0.01949 0.02256 0.02696 Eigenvalues --- 0.03322 0.03680 0.03860 0.04837 0.05844 Eigenvalues --- 0.06106 0.06218 0.07467 0.17236 0.21597 Eigenvalues --- 0.23700 0.25675 0.26139 0.26549 0.27905 Eigenvalues --- 0.29053 0.31289 0.31460 0.32064 0.33452 Eigenvalues --- 0.33756 0.39097 Eigenvectors required to have negative eigenvalues: R21 R5 R8 R25 R23 1 -0.29404 0.29133 0.19226 -0.18219 -0.17477 R18 R16 D106 D94 R24 1 0.17076 0.16476 -0.14469 -0.14316 -0.14045 RFO step: Lambda0=8.041127663D-06 Lambda=-1.82981683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.01317061 RMS(Int)= 0.00045523 Iteration 2 RMS(Cart)= 0.00023438 RMS(Int)= 0.00037098 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00037098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59393 -0.00156 0.00000 0.00334 0.00376 2.59769 R2 2.02563 -0.00037 0.00000 0.00113 0.00129 2.02692 R3 2.02934 0.00025 0.00000 0.00005 -0.00011 2.02923 R4 4.82428 0.00316 0.00000 0.04907 0.04914 4.87342 R5 4.09343 -0.00099 0.00000 -0.04816 -0.04822 4.04521 R6 5.42685 0.00465 0.00000 0.09769 0.09748 5.52433 R7 4.53941 0.00288 0.00000 0.03855 0.03814 4.57755 R8 4.89221 -0.00304 0.00000 -0.06894 -0.06918 4.82303 R9 2.60619 -0.00171 0.00000 0.00286 0.00313 2.60932 R10 2.03155 -0.00007 0.00000 -0.00002 -0.00002 2.03153 R11 5.08764 0.00155 0.00000 0.02103 0.02076 5.10840 R12 5.04003 0.00785 0.00000 0.11951 0.11946 5.15949 R13 5.33593 0.00177 0.00000 0.02773 0.02793 5.36385 R14 4.94805 0.00303 0.00000 0.03761 0.03758 4.98563 R15 5.09489 0.00159 0.00000 0.01882 0.01915 5.11404 R16 4.63229 0.00212 0.00000 0.02066 0.02027 4.65256 R17 4.79137 0.00276 0.00000 0.05089 0.05151 4.84288 R18 4.72139 -0.00201 0.00000 -0.04416 -0.04455 4.67684 R19 2.02636 -0.00026 0.00000 0.00148 0.00153 2.02789 R20 2.02434 -0.00016 0.00000 0.00038 0.00040 2.02474 R21 4.06267 -0.00134 0.00000 -0.04685 -0.04697 4.01571 R22 4.98779 0.00255 0.00000 0.04019 0.03981 5.02760 R23 4.64888 0.00106 0.00000 0.00816 0.00805 4.65693 R24 4.68378 -0.00117 0.00000 -0.02816 -0.02828 4.65550 R25 4.74060 0.00077 0.00000 -0.00334 -0.00344 4.73717 R26 4.50403 -0.00006 0.00000 -0.00050 -0.00073 4.50330 R27 5.05825 0.00364 0.00000 0.06806 0.06848 5.12672 R28 2.60303 -0.00193 0.00000 0.00255 0.00300 2.60603 R29 2.02574 -0.00028 0.00000 0.00150 0.00160 2.02734 R30 2.02673 -0.00004 0.00000 0.00023 0.00021 2.02694 R31 2.58985 -0.00184 0.00000 0.00364 0.00439 2.59424 R32 2.02769 -0.00035 0.00000 0.00085 0.00104 2.02873 R33 2.02439 -0.00031 0.00000 0.00130 0.00154 2.02594 R34 2.03274 0.00016 0.00000 -0.00039 -0.00028 2.03246 A1 2.12127 -0.00011 0.00000 -0.00155 -0.00310 2.11817 A2 2.11213 0.00014 0.00000 -0.00713 -0.00802 2.10411 A3 1.62884 0.00177 0.00000 0.02187 0.02182 1.65066 A4 2.07617 0.00184 0.00000 0.03274 0.03264 2.10881 A5 2.03350 -0.00067 0.00000 -0.00513 -0.00565 2.02785 A6 2.16860 0.00090 0.00000 0.03008 0.02992 2.19853 A7 2.25015 0.00038 0.00000 0.02043 0.02040 2.27055 A8 1.32152 0.00180 0.00000 0.03702 0.03705 1.35857 A9 1.43558 0.00146 0.00000 0.02914 0.02920 1.46478 A10 0.96233 0.00038 0.00000 0.01167 0.01191 0.97424 A11 1.46339 -0.00062 0.00000 -0.00138 -0.00114 1.46226 A12 2.07653 -0.00027 0.00000 0.00713 0.00709 2.08361 A13 0.88993 -0.00108 0.00000 -0.00881 -0.00902 0.88091 A14 0.85527 -0.00033 0.00000 0.00165 0.00137 0.85664 A15 0.81281 -0.00125 0.00000 -0.01425 -0.01455 0.79825 A16 0.94346 -0.00133 0.00000 -0.01544 -0.01547 0.92798 A17 1.18544 -0.00074 0.00000 -0.00674 -0.00697 1.17847 A18 0.74603 -0.00004 0.00000 0.00371 0.00343 0.74945 A19 2.13389 -0.00095 0.00000 -0.01000 -0.01127 2.12263 A20 2.06625 0.00016 0.00000 0.00029 0.00032 2.06656 A21 1.74202 -0.00216 0.00000 -0.02748 -0.02766 1.71436 A22 1.98032 -0.00243 0.00000 -0.03583 -0.03600 1.94432 A23 2.07133 0.00033 0.00000 0.00244 0.00254 2.07387 A24 1.80665 -0.00247 0.00000 -0.03255 -0.03265 1.77400 A25 1.95916 -0.00227 0.00000 -0.03117 -0.03144 1.92772 A26 1.91681 0.00065 0.00000 0.01173 0.01170 1.92851 A27 2.11823 0.00012 0.00000 0.00769 0.00759 2.12582 A28 1.52967 0.00078 0.00000 0.01311 0.01315 1.54282 A29 1.78922 0.00110 0.00000 0.02023 0.02020 1.80943 A30 1.38718 0.00122 0.00000 0.02224 0.02221 1.40940 A31 0.94364 -0.00139 0.00000 -0.00724 -0.00744 0.93621 A32 1.04613 -0.00117 0.00000 -0.00673 -0.00697 1.03916 A33 0.79793 -0.00105 0.00000 -0.01171 -0.01183 0.78610 A34 0.81783 -0.00111 0.00000 -0.01214 -0.01219 0.80565 A35 1.03641 -0.00123 0.00000 -0.00828 -0.00842 1.02799 A36 0.95300 -0.00103 0.00000 -0.00675 -0.00696 0.94604 A37 2.10224 -0.00053 0.00000 -0.00503 -0.00615 2.09608 A38 2.11187 0.00017 0.00000 -0.00668 -0.00787 2.10400 A39 2.13392 0.00165 0.00000 0.02839 0.02833 2.16224 A40 2.04160 -0.00057 0.00000 -0.00684 -0.00770 2.03390 A41 2.22130 0.00045 0.00000 0.01772 0.01755 2.23885 A42 1.51825 0.00095 0.00000 0.01453 0.01476 1.53300 A43 1.38642 0.00115 0.00000 0.02365 0.02371 1.41013 A44 1.25709 0.00082 0.00000 0.02612 0.02626 1.28335 A45 1.98197 0.00073 0.00000 0.02613 0.02614 2.00811 A46 0.86026 -0.00094 0.00000 -0.00586 -0.00611 0.85415 A47 0.85970 -0.00056 0.00000 -0.00312 -0.00330 0.85639 A48 0.75788 -0.00020 0.00000 0.00061 0.00043 0.75831 A49 0.84250 -0.00075 0.00000 -0.00243 -0.00263 0.83988 A50 0.86160 -0.00053 0.00000 -0.00364 -0.00385 0.85775 A51 2.15405 0.00073 0.00000 0.02523 0.02523 2.17928 A52 0.76404 -0.00030 0.00000 -0.00095 -0.00113 0.76291 A53 2.07748 0.00213 0.00000 0.03775 0.03777 2.11525 A54 1.47441 0.00107 0.00000 0.01979 0.02003 1.49444 A55 1.36019 0.00022 0.00000 0.01226 0.01228 1.37246 A56 1.32230 0.00136 0.00000 0.03025 0.03047 1.35277 A57 2.10027 -0.00003 0.00000 0.00960 0.00946 2.10973 A58 2.10427 -0.00045 0.00000 -0.00601 -0.00763 2.09664 A59 2.11221 0.00013 0.00000 -0.00619 -0.00700 2.10521 A60 2.03954 -0.00060 0.00000 -0.00616 -0.00689 2.03265 A61 0.96473 -0.00154 0.00000 -0.01111 -0.01121 0.95353 A62 1.07992 -0.00160 0.00000 -0.01602 -0.01604 1.06388 A63 1.85575 -0.00288 0.00000 -0.04251 -0.04246 1.81329 A64 0.84414 -0.00126 0.00000 -0.01746 -0.01746 0.82668 A65 0.82326 -0.00131 0.00000 -0.01717 -0.01714 0.80612 A66 1.98890 0.00017 0.00000 0.01689 0.01679 2.00569 A67 1.08969 -0.00149 0.00000 -0.01476 -0.01492 1.07477 A68 1.00771 -0.00148 0.00000 -0.01732 -0.01742 0.99029 A69 2.03555 -0.00288 0.00000 -0.04527 -0.04546 1.99009 A70 1.25200 0.00127 0.00000 0.03363 0.03357 1.28557 A71 1.79392 -0.00221 0.00000 -0.03376 -0.03382 1.76011 A72 1.81332 0.00065 0.00000 0.01968 0.01957 1.83289 A73 2.06291 -0.00278 0.00000 -0.04699 -0.04704 2.01586 A74 1.41552 0.00088 0.00000 0.02169 0.02181 1.43733 A75 2.14629 -0.00069 0.00000 -0.00931 -0.01108 2.13521 A76 2.07054 0.00023 0.00000 0.00149 0.00171 2.07225 A77 2.05024 -0.00017 0.00000 -0.00166 -0.00150 2.04874 A78 0.86849 -0.00094 0.00000 -0.00538 -0.00559 0.86290 A79 0.85946 -0.00039 0.00000 -0.00137 -0.00167 0.85779 A80 2.10236 0.00133 0.00000 0.04009 0.04000 2.14237 A81 0.75491 -0.00017 0.00000 0.00130 0.00111 0.75602 A82 2.01042 0.00190 0.00000 0.03739 0.03749 2.04790 A83 1.27964 0.00212 0.00000 0.04475 0.04481 1.32446 A84 1.55884 -0.00110 0.00000 -0.01330 -0.01323 1.54562 A85 1.37920 0.00173 0.00000 0.03667 0.03700 1.41620 A86 2.19688 -0.00103 0.00000 -0.01028 -0.01038 2.18650 A87 2.12348 0.00000 0.00000 -0.00296 -0.00498 2.11849 A88 2.10960 0.00004 0.00000 -0.00495 -0.00553 2.10408 A89 2.03591 -0.00060 0.00000 -0.00483 -0.00513 2.03077 D1 3.11703 -0.00027 0.00000 0.00409 0.00437 3.12140 D2 0.14162 0.00291 0.00000 0.05494 0.05495 0.19658 D3 2.21840 0.00226 0.00000 0.05003 0.05005 2.26845 D4 1.89709 0.00245 0.00000 0.04901 0.04904 1.94613 D5 -0.22422 -0.00426 0.00000 -0.08025 -0.07979 -0.30401 D6 3.08356 -0.00108 0.00000 -0.02939 -0.02920 3.05435 D7 -1.12285 -0.00173 0.00000 -0.03431 -0.03410 -1.15696 D8 -1.44416 -0.00154 0.00000 -0.03533 -0.03512 -1.47928 D9 0.66094 -0.00256 0.00000 -0.04688 -0.04673 0.61421 D10 -2.31446 0.00062 0.00000 0.00398 0.00385 -2.31061 D11 -0.23769 -0.00003 0.00000 -0.00093 -0.00105 -0.23873 D12 -0.55900 0.00015 0.00000 -0.00195 -0.00206 -0.56106 D13 1.53745 -0.00369 0.00000 -0.06341 -0.06338 1.47407 D14 -1.43795 -0.00050 0.00000 -0.01255 -0.01279 -1.45075 D15 0.63882 -0.00115 0.00000 -0.01747 -0.01769 0.62113 D16 0.31751 -0.00097 0.00000 -0.01849 -0.01871 0.29880 D17 -2.56798 -0.00092 0.00000 -0.01116 -0.01154 -2.57953 D18 -3.02531 -0.00102 0.00000 -0.01111 -0.01151 -3.03683 D19 -2.22763 -0.00126 0.00000 -0.01548 -0.01602 -2.24366 D20 -2.92849 -0.00054 0.00000 -0.01014 -0.01028 -2.93877 D21 2.89736 -0.00065 0.00000 -0.01009 -0.01024 2.88712 D22 -2.58814 -0.00089 0.00000 -0.01446 -0.01476 -2.60290 D23 -1.93782 0.00008 0.00000 -0.00119 -0.00154 -1.93936 D24 -2.39515 -0.00003 0.00000 -0.00114 -0.00151 -2.39666 D25 -1.59747 -0.00027 0.00000 -0.00551 -0.00602 -1.60349 D26 -3.11396 0.00083 0.00000 0.00975 0.00953 -3.10443 D27 0.28491 0.00520 0.00000 0.09599 0.09551 0.38042 D28 -1.23946 0.00308 0.00000 0.04946 0.04922 -1.19024 D29 -0.13902 -0.00237 0.00000 -0.04145 -0.04147 -0.18049 D30 -3.02333 0.00199 0.00000 0.04479 0.04451 -2.97883 D31 1.73548 -0.00013 0.00000 -0.00174 -0.00179 1.73370 D32 -2.10555 -0.00220 0.00000 -0.04517 -0.04513 -2.15068 D33 1.29332 0.00217 0.00000 0.04107 0.04085 1.33417 D34 -0.23105 0.00005 0.00000 -0.00546 -0.00544 -0.23649 D35 -1.70876 -0.00274 0.00000 -0.05233 -0.05197 -1.76073 D36 1.69012 0.00163 0.00000 0.03391 0.03400 1.72412 D37 0.16575 -0.00049 0.00000 -0.01262 -0.01229 0.15346 D38 2.65818 0.00094 0.00000 0.01537 0.01553 2.67371 D39 1.62205 0.00073 0.00000 0.01366 0.01386 1.63591 D40 1.92485 0.00139 0.00000 0.02499 0.02532 1.95017 D41 -1.44134 0.00022 0.00000 0.00571 0.00573 -1.43561 D42 -2.47747 0.00001 0.00000 0.00400 0.00406 -2.47341 D43 -2.17467 0.00067 0.00000 0.01533 0.01552 -2.15915 D44 -3.03534 -0.00025 0.00000 -0.00933 -0.00926 -3.04460 D45 2.21172 -0.00046 0.00000 -0.01104 -0.01093 2.20079 D46 2.51452 0.00020 0.00000 0.00029 0.00053 2.51505 D47 -2.56442 -0.00008 0.00000 -0.00995 -0.00979 -2.57421 D48 2.68263 -0.00030 0.00000 -0.01167 -0.01146 2.67117 D49 2.98544 0.00037 0.00000 -0.00033 0.00000 2.98543 D50 2.41793 0.00011 0.00000 -0.00094 -0.00088 2.41705 D51 -2.44487 -0.00019 0.00000 -0.00092 -0.00085 -2.44572 D52 2.96543 0.00017 0.00000 0.00737 0.00753 2.97297 D53 -3.01761 -0.00016 0.00000 -0.00609 -0.00614 -3.02376 D54 -1.59723 -0.00046 0.00000 -0.00607 -0.00611 -1.60334 D55 -2.47011 -0.00010 0.00000 0.00222 0.00227 -2.46784 D56 1.89094 -0.00022 0.00000 -0.01407 -0.01415 1.87679 D57 -2.97186 -0.00053 0.00000 -0.01405 -0.01411 -2.98597 D58 2.43844 -0.00016 0.00000 -0.00577 -0.00573 2.43271 D59 -2.60370 -0.00059 0.00000 -0.01090 -0.01122 -2.61492 D60 -1.59180 -0.00020 0.00000 -0.00583 -0.00616 -1.59796 D61 -2.23792 -0.00077 0.00000 -0.00587 -0.00644 -2.24436 D62 1.51561 -0.00039 0.00000 -0.00852 -0.00859 1.50702 D63 2.52752 0.00000 0.00000 -0.00345 -0.00353 2.52399 D64 1.88140 -0.00056 0.00000 -0.00349 -0.00381 1.87759 D65 -2.92528 -0.00039 0.00000 -0.00820 -0.00839 -2.93367 D66 -1.91338 0.00000 0.00000 -0.00314 -0.00332 -1.91670 D67 -2.55950 -0.00056 0.00000 -0.00317 -0.00360 -2.56310 D68 2.90511 -0.00056 0.00000 -0.00843 -0.00865 2.89646 D69 -2.36617 -0.00017 0.00000 -0.00337 -0.00359 -2.36976 D70 -3.01229 -0.00074 0.00000 -0.00340 -0.00387 -3.01616 D71 -0.80373 -0.00011 0.00000 0.00149 0.00133 -0.80240 D72 0.85459 -0.00019 0.00000 -0.01194 -0.01148 0.84310 D73 2.51523 0.00040 0.00000 0.00499 0.00514 2.52036 D74 2.99202 0.00056 0.00000 0.00458 0.00479 2.99682 D75 1.90159 0.00172 0.00000 0.03238 0.03263 1.93422 D76 -2.23631 0.00083 0.00000 0.02410 0.02417 -2.21214 D77 -3.03305 -0.00017 0.00000 -0.00903 -0.00894 -3.04200 D78 -2.55625 -0.00001 0.00000 -0.00944 -0.00929 -2.56554 D79 2.63650 0.00116 0.00000 0.01836 0.01855 2.65505 D80 -1.50141 0.00026 0.00000 0.01008 0.01009 -1.49132 D81 2.23019 -0.00061 0.00000 -0.01422 -0.01411 2.21607 D82 2.70699 -0.00045 0.00000 -0.01463 -0.01446 2.69253 D83 1.61655 0.00071 0.00000 0.01317 0.01338 1.62993 D84 -2.52135 -0.00018 0.00000 0.00489 0.00492 -2.51643 D85 -1.88106 -0.00084 0.00000 -0.01900 -0.01882 -1.89988 D86 1.86896 0.00117 0.00000 0.02526 0.02503 1.89398 D87 -0.25923 0.00012 0.00000 -0.00575 -0.00570 -0.26493 D88 0.15611 -0.00062 0.00000 -0.01705 -0.01633 0.13978 D89 -1.34375 0.00345 0.00000 0.05999 0.05966 -1.28409 D90 1.60084 -0.00037 0.00000 0.00258 0.00257 1.60341 D91 -2.03134 -0.00254 0.00000 -0.05536 -0.05530 -2.08664 D92 -1.61600 -0.00327 0.00000 -0.06667 -0.06593 -1.68193 D93 -3.11586 0.00080 0.00000 0.01038 0.01006 -3.10580 D94 -0.17127 -0.00303 0.00000 -0.04703 -0.04703 -0.21830 D95 1.36636 0.00184 0.00000 0.03052 0.03034 1.39670 D96 1.78169 0.00110 0.00000 0.01921 0.01972 1.80141 D97 0.28183 0.00517 0.00000 0.09626 0.09570 0.37754 D98 -3.05675 0.00135 0.00000 0.03885 0.03861 -3.01815 D99 0.65135 -0.00123 0.00000 -0.01617 -0.01643 0.63492 D100 2.13944 0.00251 0.00000 0.06012 0.06005 2.19948 D101 -1.18845 -0.00121 0.00000 -0.02322 -0.02316 -1.21161 D102 0.32575 -0.00103 0.00000 -0.01704 -0.01725 0.30851 D103 1.81384 0.00271 0.00000 0.05925 0.05922 1.87306 D104 -1.51405 -0.00101 0.00000 -0.02409 -0.02398 -1.53803 D105 1.62066 -0.00421 0.00000 -0.07346 -0.07335 1.54731 D106 3.10875 -0.00047 0.00000 0.00283 0.00312 3.11187 D107 -0.21914 -0.00419 0.00000 -0.08051 -0.08008 -0.29922 D108 -1.32608 -0.00047 0.00000 -0.01702 -0.01734 -1.34343 D109 0.16201 0.00327 0.00000 0.05927 0.05913 0.22113 D110 3.11730 -0.00045 0.00000 -0.02407 -0.02408 3.09323 Item Value Threshold Converged? Maximum Force 0.007855 0.000450 NO RMS Force 0.001618 0.000300 NO Maximum Displacement 0.097608 0.001800 NO RMS Displacement 0.013205 0.001200 NO Predicted change in Energy=-9.234240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217635 0.715677 0.023072 2 6 0 -1.468112 0.190838 -0.201619 3 1 0 0.659986 0.099779 -0.007305 4 1 0 -0.054273 1.776001 -0.022944 5 6 0 -2.603587 0.974138 -0.140619 6 1 0 -1.576830 -0.878368 -0.227813 7 1 0 -3.570587 0.532332 -0.286545 8 1 0 -2.539440 2.036668 -0.262748 9 6 0 -2.713326 1.215959 1.967743 10 6 0 -1.393930 1.572242 2.152245 11 1 0 -3.475667 1.970209 1.937912 12 1 0 -3.040581 0.213006 2.161330 13 6 0 -0.377755 0.649216 2.156673 14 1 0 -1.121115 2.606565 2.061269 15 1 0 0.645613 0.946136 2.274607 16 1 0 -0.589794 -0.396773 2.289761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374639 0.000000 3 H 1.072601 2.138890 0.000000 4 H 1.073820 2.131574 1.822123 0.000000 5 C 2.405486 1.380791 3.381299 2.675039 0.000000 6 H 2.109818 1.075038 2.451273 3.066892 2.119814 7 H 3.372204 2.131720 4.261786 3.739072 1.073115 8 H 2.686538 2.135081 3.748749 2.510280 1.071448 9 C 3.203202 2.703251 4.065207 3.368538 2.125020 10 C 2.578905 2.730285 3.324211 2.562742 2.660493 11 H 3.981863 3.431331 4.938219 3.948242 2.464340 12 H 3.576849 2.838429 4.290687 4.016471 2.463586 13 C 2.140633 2.638282 2.462030 2.474877 3.215191 14 H 2.923351 3.328184 3.706116 2.484338 3.116224 15 H 2.422338 3.342156 2.433854 2.541113 4.048629 16 H 2.552240 2.706234 2.661771 3.218126 3.441149 6 7 8 9 10 6 H 0.000000 7 H 2.443070 0.000000 8 H 3.070061 1.823967 0.000000 9 C 3.240108 2.506802 2.383042 0.000000 10 C 3.421055 3.430297 2.712946 1.379052 0.000000 11 H 4.050967 2.650416 2.392455 1.072822 2.130245 12 H 3.006937 2.524869 3.074580 1.072608 2.135197 13 C 3.075235 4.022083 3.528669 2.410764 1.372810 14 H 4.194321 3.976755 2.781633 2.116050 1.073559 15 H 3.811847 4.950462 4.215684 3.383703 2.136988 16 H 2.746698 4.047927 4.029647 2.685887 2.131329 11 12 13 14 15 11 H 0.000000 12 H 1.824001 0.000000 13 C 3.374898 2.698322 0.000000 14 H 2.442147 3.069770 2.095925 0.000000 15 H 4.259935 3.760098 1.072079 2.433900 0.000000 16 H 3.748955 2.528771 1.075530 3.058521 1.824792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885319 1.275434 -0.332479 2 6 0 1.332246 0.158990 0.333437 3 1 0 1.011184 2.258206 0.078363 4 1 0 0.638859 1.226240 -1.376475 5 6 0 1.152089 -1.110308 -0.179407 6 1 0 1.646448 0.265044 1.356050 7 1 0 1.480373 -1.967130 0.377065 8 1 0 0.985639 -1.255525 -1.227838 9 6 0 -0.931547 -1.311111 0.186445 10 6 0 -1.300644 -0.092844 -0.344005 11 1 0 -1.044404 -2.207060 -0.392765 12 1 0 -0.829952 -1.437065 1.246776 13 6 0 -1.137856 1.085853 0.340671 14 1 0 -1.505150 -0.028663 -1.395950 15 1 0 -1.405330 2.027243 -0.097044 16 1 0 -0.975310 1.082634 1.403843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394752 4.0516297 2.5104835 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 232.2305231314 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) = -231.605339186 A.U. after 14 cycles Convg = 0.1480D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002773600 -0.012096821 0.015565430 2 6 0.000810003 -0.000685828 -0.030026809 3 1 0.000460287 -0.000115025 -0.006369126 4 1 0.001362081 -0.002184110 -0.005138064 5 6 0.000098531 -0.004293479 0.019812745 6 1 -0.000258900 0.000077794 -0.000933682 7 1 -0.000458108 0.001504647 -0.003949733 8 1 -0.000404793 -0.000790635 -0.008660720 9 6 0.004050110 0.001644176 -0.019616732 10 6 -0.002646085 0.002749076 0.034463652 11 1 -0.001320649 -0.000596242 0.005174533 12 1 -0.000330114 0.001243686 0.004857007 13 6 0.001846790 0.008320922 -0.017543055 14 1 -0.001442934 0.002251507 0.002944151 15 1 -0.000233080 0.000611547 0.007595033 16 1 0.001240460 0.002358786 0.001825369 ------------------------------------------------------------------- Cartesian Forces: Max 0.034463652 RMS 0.009133028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005434339 RMS 0.001200453 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02682 0.00314 0.00447 0.00546 0.00801 Eigenvalues --- 0.00832 0.00926 0.00980 0.01080 0.01122 Eigenvalues --- 0.01154 0.01199 0.01236 0.01249 0.01357 Eigenvalues --- 0.01474 0.01780 0.01942 0.02240 0.02673 Eigenvalues --- 0.03300 0.03651 0.03835 0.04827 0.05790 Eigenvalues --- 0.06025 0.06170 0.07359 0.17169 0.21546 Eigenvalues --- 0.23647 0.25630 0.26025 0.26507 0.27750 Eigenvalues --- 0.28958 0.31217 0.31387 0.31986 0.33335 Eigenvalues --- 0.33684 0.39094 Eigenvectors required to have negative eigenvalues: R21 R5 R8 R25 R23 1 0.29888 -0.29121 -0.18962 0.18356 0.17587 R18 R16 D94 D106 R24 1 -0.16951 -0.16620 0.14303 0.14273 0.14208 RFO step: Lambda0=1.911798511D-05 Lambda=-1.29039641D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.01338033 RMS(Int)= 0.00046789 Iteration 2 RMS(Cart)= 0.00023446 RMS(Int)= 0.00037912 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00037912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59769 -0.00071 0.00000 0.00565 0.00605 2.60375 R2 2.02692 -0.00020 0.00000 0.00141 0.00160 2.02852 R3 2.02923 0.00013 0.00000 0.00009 -0.00002 2.02921 R4 4.87342 0.00229 0.00000 0.04504 0.04503 4.91846 R5 4.04521 -0.00109 0.00000 -0.05902 -0.05910 3.98611 R6 5.52433 0.00369 0.00000 0.10492 0.10451 5.62884 R7 4.57755 0.00195 0.00000 0.03128 0.03087 4.60842 R8 4.82303 -0.00249 0.00000 -0.07683 -0.07700 4.74603 R9 2.60932 -0.00046 0.00000 0.00458 0.00485 2.61416 R10 2.03153 -0.00003 0.00000 0.00018 0.00018 2.03171 R11 5.10840 0.00110 0.00000 0.01329 0.01307 5.12147 R12 5.15949 0.00543 0.00000 0.10667 0.10662 5.26611 R13 5.36385 0.00135 0.00000 0.01996 0.02017 5.38402 R14 4.98563 0.00201 0.00000 0.02646 0.02631 5.01194 R15 5.11404 0.00110 0.00000 0.01434 0.01466 5.12870 R16 4.65256 0.00138 0.00000 0.01294 0.01263 4.66519 R17 4.84288 0.00228 0.00000 0.05891 0.05950 4.90238 R18 4.67684 -0.00157 0.00000 -0.04793 -0.04830 4.62854 R19 2.02789 -0.00005 0.00000 0.00166 0.00171 2.02961 R20 2.02474 -0.00006 0.00000 0.00110 0.00117 2.02591 R21 4.01571 -0.00144 0.00000 -0.05017 -0.05028 3.96543 R22 5.02760 0.00185 0.00000 0.03333 0.03296 5.06057 R23 4.65693 0.00057 0.00000 0.00528 0.00516 4.66209 R24 4.65550 -0.00105 0.00000 -0.03132 -0.03137 4.62413 R25 4.73717 0.00025 0.00000 -0.00962 -0.00969 4.72748 R26 4.50330 -0.00008 0.00000 0.00068 0.00047 4.50377 R27 5.12672 0.00295 0.00000 0.06759 0.06800 5.19473 R28 2.60603 -0.00062 0.00000 0.00467 0.00509 2.61112 R29 2.02734 -0.00009 0.00000 0.00179 0.00191 2.02925 R30 2.02694 0.00000 0.00000 0.00071 0.00070 2.02764 R31 2.59424 -0.00098 0.00000 0.00633 0.00722 2.60145 R32 2.02873 -0.00024 0.00000 0.00134 0.00169 2.03042 R33 2.02594 -0.00016 0.00000 0.00175 0.00207 2.02800 R34 2.03246 -0.00002 0.00000 -0.00069 -0.00056 2.03189 A1 2.11817 -0.00012 0.00000 -0.00412 -0.00568 2.11250 A2 2.10411 -0.00013 0.00000 -0.00919 -0.01019 2.09392 A3 1.65066 0.00111 0.00000 0.01715 0.01713 1.66779 A4 2.10881 0.00133 0.00000 0.03211 0.03189 2.14070 A5 2.02785 -0.00049 0.00000 -0.00749 -0.00825 2.01960 A6 2.19853 0.00083 0.00000 0.03248 0.03238 2.23090 A7 2.27055 0.00044 0.00000 0.02369 0.02371 2.29427 A8 1.35857 0.00141 0.00000 0.03932 0.03940 1.39797 A9 1.46478 0.00116 0.00000 0.02881 0.02894 1.49372 A10 0.97424 0.00045 0.00000 0.01829 0.01855 0.99279 A11 1.46226 -0.00029 0.00000 0.00064 0.00096 1.46322 A12 2.08361 -0.00006 0.00000 0.01133 0.01131 2.09492 A13 0.88091 -0.00069 0.00000 -0.00767 -0.00791 0.87301 A14 0.85664 -0.00023 0.00000 0.00213 0.00183 0.85847 A15 0.79825 -0.00091 0.00000 -0.01549 -0.01583 0.78242 A16 0.92798 -0.00090 0.00000 -0.01521 -0.01526 0.91272 A17 1.17847 -0.00057 0.00000 -0.00742 -0.00766 1.17081 A18 0.74945 -0.00004 0.00000 0.00378 0.00347 0.75292 A19 2.12263 -0.00062 0.00000 -0.00896 -0.01011 2.11252 A20 2.06656 0.00004 0.00000 -0.00063 -0.00058 2.06599 A21 1.71436 -0.00137 0.00000 -0.02385 -0.02403 1.69033 A22 1.94432 -0.00164 0.00000 -0.03235 -0.03253 1.91179 A23 2.07387 0.00015 0.00000 0.00076 0.00088 2.07475 A24 1.77400 -0.00168 0.00000 -0.02917 -0.02927 1.74473 A25 1.92772 -0.00161 0.00000 -0.02743 -0.02768 1.90005 A26 1.92851 0.00046 0.00000 0.01013 0.01009 1.93860 A27 2.12582 0.00013 0.00000 0.00758 0.00744 2.13327 A28 1.54282 0.00054 0.00000 0.01092 0.01096 1.55378 A29 1.80943 0.00083 0.00000 0.02104 0.02100 1.83043 A30 1.40940 0.00094 0.00000 0.02243 0.02239 1.43179 A31 0.93621 -0.00075 0.00000 -0.00458 -0.00478 0.93142 A32 1.03916 -0.00067 0.00000 -0.00433 -0.00456 1.03460 A33 0.78610 -0.00066 0.00000 -0.01007 -0.01022 0.77588 A34 0.80565 -0.00077 0.00000 -0.01077 -0.01082 0.79483 A35 1.02799 -0.00069 0.00000 -0.00493 -0.00508 1.02292 A36 0.94604 -0.00059 0.00000 -0.00387 -0.00407 0.94197 A37 2.09608 -0.00032 0.00000 -0.00543 -0.00644 2.08964 A38 2.10400 -0.00018 0.00000 -0.00831 -0.00945 2.09455 A39 2.16224 0.00121 0.00000 0.02617 0.02607 2.18831 A40 2.03390 -0.00048 0.00000 -0.01040 -0.01124 2.02266 A41 2.23885 0.00051 0.00000 0.01664 0.01647 2.25532 A42 1.53300 0.00063 0.00000 0.01187 0.01213 1.54513 A43 1.41013 0.00093 0.00000 0.02208 0.02213 1.43226 A44 1.28335 0.00085 0.00000 0.02884 0.02899 1.31234 A45 2.00811 0.00079 0.00000 0.02880 0.02884 2.03695 A46 0.85415 -0.00047 0.00000 -0.00455 -0.00481 0.84933 A47 0.85639 -0.00031 0.00000 -0.00227 -0.00244 0.85395 A48 0.75831 -0.00010 0.00000 0.00042 0.00024 0.75855 A49 0.83988 -0.00032 0.00000 -0.00088 -0.00106 0.83882 A50 0.85775 -0.00029 0.00000 -0.00270 -0.00290 0.85485 A51 2.17928 0.00080 0.00000 0.02683 0.02684 2.20612 A52 0.76291 -0.00016 0.00000 -0.00113 -0.00131 0.76160 A53 2.11525 0.00161 0.00000 0.03656 0.03655 2.15180 A54 1.49444 0.00078 0.00000 0.01883 0.01908 1.51352 A55 1.37246 0.00032 0.00000 0.01202 0.01206 1.38452 A56 1.35277 0.00116 0.00000 0.03124 0.03146 1.38423 A57 2.10973 0.00014 0.00000 0.00904 0.00891 2.11864 A58 2.09664 -0.00029 0.00000 -0.00667 -0.00827 2.08837 A59 2.10521 -0.00021 0.00000 -0.00797 -0.00872 2.09649 A60 2.03265 -0.00048 0.00000 -0.00931 -0.00998 2.02267 A61 0.95353 -0.00084 0.00000 -0.00866 -0.00876 0.94476 A62 1.06388 -0.00095 0.00000 -0.01306 -0.01310 1.05078 A63 1.81329 -0.00199 0.00000 -0.03949 -0.03942 1.77387 A64 0.82668 -0.00087 0.00000 -0.01636 -0.01636 0.81032 A65 0.80612 -0.00084 0.00000 -0.01542 -0.01542 0.79070 A66 2.00569 0.00033 0.00000 0.02282 0.02270 2.02838 A67 1.07477 -0.00089 0.00000 -0.01284 -0.01300 1.06177 A68 0.99029 -0.00092 0.00000 -0.01479 -0.01489 0.97540 A69 1.99009 -0.00208 0.00000 -0.04242 -0.04259 1.94750 A70 1.28557 0.00113 0.00000 0.03998 0.03988 1.32545 A71 1.76011 -0.00147 0.00000 -0.03243 -0.03252 1.72759 A72 1.83289 0.00058 0.00000 0.02268 0.02255 1.85544 A73 2.01586 -0.00196 0.00000 -0.04626 -0.04635 1.96951 A74 1.43733 0.00074 0.00000 0.02442 0.02459 1.46193 A75 2.13521 -0.00049 0.00000 -0.01007 -0.01180 2.12341 A76 2.07225 0.00005 0.00000 -0.00020 0.00014 2.07239 A77 2.04874 -0.00013 0.00000 -0.00048 -0.00015 2.04859 A78 0.86290 -0.00055 0.00000 -0.00359 -0.00382 0.85908 A79 0.85779 -0.00025 0.00000 -0.00023 -0.00053 0.85726 A80 2.14237 0.00120 0.00000 0.04373 0.04369 2.18606 A81 0.75602 -0.00011 0.00000 0.00151 0.00128 0.75731 A82 2.04790 0.00150 0.00000 0.04049 0.04052 2.08843 A83 1.32446 0.00165 0.00000 0.04733 0.04740 1.37186 A84 1.54562 -0.00071 0.00000 -0.01376 -0.01363 1.53199 A85 1.41620 0.00140 0.00000 0.03731 0.03772 1.45392 A86 2.18650 -0.00066 0.00000 -0.00855 -0.00864 2.17786 A87 2.11849 -0.00009 0.00000 -0.00591 -0.00813 2.11036 A88 2.10408 -0.00013 0.00000 -0.00682 -0.00750 2.09658 A89 2.03077 -0.00045 0.00000 -0.00721 -0.00770 2.02307 D1 3.12140 -0.00009 0.00000 0.00762 0.00773 3.12913 D2 0.19658 0.00219 0.00000 0.05439 0.05429 0.25087 D3 2.26845 0.00181 0.00000 0.04993 0.04983 2.31829 D4 1.94613 0.00186 0.00000 0.04755 0.04751 1.99364 D5 -0.30401 -0.00324 0.00000 -0.08093 -0.08047 -0.38448 D6 3.05435 -0.00097 0.00000 -0.03417 -0.03391 3.02044 D7 -1.15696 -0.00134 0.00000 -0.03862 -0.03837 -1.19533 D8 -1.47928 -0.00129 0.00000 -0.04100 -0.04069 -1.51998 D9 0.61421 -0.00190 0.00000 -0.04384 -0.04364 0.57057 D10 -2.31061 0.00037 0.00000 0.00293 0.00292 -2.30769 D11 -0.23873 0.00000 0.00000 -0.00153 -0.00154 -0.24027 D12 -0.56106 0.00005 0.00000 -0.00391 -0.00386 -0.56492 D13 1.47407 -0.00276 0.00000 -0.06340 -0.06352 1.41055 D14 -1.45075 -0.00049 0.00000 -0.01663 -0.01696 -1.46771 D15 0.62113 -0.00086 0.00000 -0.02108 -0.02142 0.59971 D16 0.29880 -0.00082 0.00000 -0.02347 -0.02374 0.27506 D17 -2.57953 -0.00070 0.00000 -0.00999 -0.01033 -2.58986 D18 -3.03683 -0.00073 0.00000 -0.00951 -0.00984 -3.04667 D19 -2.24366 -0.00099 0.00000 -0.01295 -0.01352 -2.25718 D20 -2.93877 -0.00047 0.00000 -0.01347 -0.01358 -2.95235 D21 2.88712 -0.00050 0.00000 -0.01299 -0.01309 2.87403 D22 -2.60290 -0.00076 0.00000 -0.01643 -0.01677 -2.61967 D23 -1.93936 -0.00008 0.00000 -0.00529 -0.00563 -1.94498 D24 -2.39666 -0.00011 0.00000 -0.00481 -0.00514 -2.40179 D25 -1.60349 -0.00038 0.00000 -0.00824 -0.00881 -1.61230 D26 -3.10443 0.00049 0.00000 0.00908 0.00895 -3.09548 D27 0.38042 0.00390 0.00000 0.09255 0.09209 0.47250 D28 -1.19024 0.00217 0.00000 0.04400 0.04379 -1.14646 D29 -0.18049 -0.00180 0.00000 -0.03805 -0.03803 -0.21852 D30 -2.97883 0.00160 0.00000 0.04542 0.04512 -2.93371 D31 1.73370 -0.00012 0.00000 -0.00312 -0.00319 1.73051 D32 -2.15068 -0.00174 0.00000 -0.04430 -0.04422 -2.19490 D33 1.33417 0.00167 0.00000 0.03918 0.03892 1.37309 D34 -0.23649 -0.00006 0.00000 -0.00937 -0.00938 -0.24587 D35 -1.76073 -0.00209 0.00000 -0.05012 -0.04979 -1.81052 D36 1.72412 0.00132 0.00000 0.03335 0.03335 1.75747 D37 0.15346 -0.00041 0.00000 -0.01520 -0.01496 0.13850 D38 2.67371 0.00069 0.00000 0.01615 0.01627 2.68998 D39 1.63591 0.00062 0.00000 0.01591 0.01609 1.65200 D40 1.95017 0.00115 0.00000 0.02904 0.02934 1.97952 D41 -1.43561 0.00018 0.00000 0.00662 0.00663 -1.42899 D42 -2.47341 0.00011 0.00000 0.00637 0.00645 -2.46697 D43 -2.15915 0.00064 0.00000 0.01950 0.01970 -2.13945 D44 -3.04460 -0.00029 0.00000 -0.01159 -0.01154 -3.05614 D45 2.20079 -0.00037 0.00000 -0.01184 -0.01172 2.18907 D46 2.51505 0.00016 0.00000 0.00129 0.00154 2.51659 D47 -2.57421 -0.00025 0.00000 -0.01232 -0.01217 -2.58638 D48 2.67117 -0.00032 0.00000 -0.01256 -0.01235 2.65882 D49 2.98543 0.00021 0.00000 0.00057 0.00091 2.98634 D50 2.41705 0.00004 0.00000 -0.00097 -0.00091 2.41614 D51 -2.44572 -0.00005 0.00000 0.00119 0.00127 -2.44444 D52 2.97297 0.00023 0.00000 0.01244 0.01264 2.98561 D53 -3.02376 -0.00013 0.00000 -0.00833 -0.00837 -3.03212 D54 -1.60334 -0.00022 0.00000 -0.00618 -0.00618 -1.60952 D55 -2.46784 0.00005 0.00000 0.00508 0.00519 -2.46265 D56 1.87679 -0.00035 0.00000 -0.01898 -0.01906 1.85773 D57 -2.98597 -0.00044 0.00000 -0.01682 -0.01688 -3.00285 D58 2.43271 -0.00016 0.00000 -0.00557 -0.00551 2.42720 D59 -2.61492 -0.00054 0.00000 -0.01301 -0.01331 -2.62823 D60 -1.59796 -0.00032 0.00000 -0.00904 -0.00939 -1.60735 D61 -2.24436 -0.00063 0.00000 -0.00468 -0.00529 -2.24965 D62 1.50702 -0.00032 0.00000 -0.00992 -0.00998 1.49704 D63 2.52399 -0.00009 0.00000 -0.00595 -0.00607 2.51792 D64 1.87759 -0.00041 0.00000 -0.00160 -0.00197 1.87562 D65 -2.93367 -0.00037 0.00000 -0.01220 -0.01234 -2.94600 D66 -1.91670 -0.00014 0.00000 -0.00823 -0.00842 -1.92512 D67 -2.56310 -0.00046 0.00000 -0.00387 -0.00432 -2.56742 D68 2.89646 -0.00045 0.00000 -0.01219 -0.01236 2.88410 D69 -2.36976 -0.00022 0.00000 -0.00822 -0.00845 -2.37821 D70 -3.01616 -0.00054 0.00000 -0.00387 -0.00434 -3.02051 D71 -0.80240 -0.00012 0.00000 -0.00187 -0.00200 -0.80441 D72 0.84310 -0.00017 0.00000 -0.00947 -0.00904 0.83406 D73 2.52036 0.00029 0.00000 0.00480 0.00493 2.52530 D74 2.99682 0.00036 0.00000 0.00392 0.00411 3.00093 D75 1.93422 0.00139 0.00000 0.03612 0.03632 1.97054 D76 -2.21214 0.00083 0.00000 0.03035 0.03043 -2.18171 D77 -3.04200 -0.00024 0.00000 -0.01170 -0.01161 -3.05361 D78 -2.56554 -0.00017 0.00000 -0.01259 -0.01243 -2.57797 D79 2.65505 0.00086 0.00000 0.01961 0.01978 2.67482 D80 -1.49132 0.00030 0.00000 0.01384 0.01389 -1.47743 D81 2.21607 -0.00048 0.00000 -0.01562 -0.01551 2.20056 D82 2.69253 -0.00042 0.00000 -0.01651 -0.01633 2.67620 D83 1.62993 0.00061 0.00000 0.01570 0.01588 1.64581 D84 -2.51643 0.00005 0.00000 0.00992 0.00999 -2.50644 D85 -1.89988 -0.00065 0.00000 -0.01807 -0.01794 -1.91782 D86 1.89398 0.00086 0.00000 0.02313 0.02289 1.91688 D87 -0.26493 0.00002 0.00000 -0.00812 -0.00804 -0.27297 D88 0.13978 -0.00043 0.00000 -0.01781 -0.01715 0.12263 D89 -1.28409 0.00255 0.00000 0.05864 0.05831 -1.22578 D90 1.60341 -0.00010 0.00000 0.00893 0.00896 1.61237 D91 -2.08664 -0.00206 0.00000 -0.05674 -0.05662 -2.14326 D92 -1.68193 -0.00251 0.00000 -0.06642 -0.06573 -1.74765 D93 -3.10580 0.00046 0.00000 0.01002 0.00973 -3.09607 D94 -0.21830 -0.00218 0.00000 -0.03968 -0.03962 -0.25792 D95 1.39670 0.00135 0.00000 0.02642 0.02624 1.42294 D96 1.80141 0.00090 0.00000 0.01674 0.01713 1.81854 D97 0.37754 0.00388 0.00000 0.09319 0.09259 0.47013 D98 -3.01815 0.00123 0.00000 0.04348 0.04324 -2.97490 D99 0.63492 -0.00088 0.00000 -0.01997 -0.02035 0.61457 D100 2.19948 0.00209 0.00000 0.06209 0.06188 2.26136 D101 -1.21161 -0.00096 0.00000 -0.02724 -0.02715 -1.23876 D102 0.30851 -0.00082 0.00000 -0.02193 -0.02218 0.28632 D103 1.87306 0.00215 0.00000 0.06013 0.06005 1.93311 D104 -1.53803 -0.00090 0.00000 -0.02920 -0.02899 -1.56701 D105 1.54731 -0.00316 0.00000 -0.07515 -0.07516 1.47216 D106 3.11187 -0.00019 0.00000 0.00690 0.00707 3.11894 D107 -0.29922 -0.00324 0.00000 -0.08243 -0.08196 -0.38118 D108 -1.34343 -0.00057 0.00000 -0.02614 -0.02652 -1.36995 D109 0.22113 0.00240 0.00000 0.05591 0.05571 0.27684 D110 3.09323 -0.00065 0.00000 -0.03342 -0.03333 3.05990 Item Value Threshold Converged? Maximum Force 0.005434 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.104535 0.001800 NO RMS Displacement 0.013406 0.001200 NO Predicted change in Energy=-6.741651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221089 0.695956 0.036823 2 6 0 -1.471861 0.179865 -0.223316 3 1 0 0.655814 0.080012 -0.025988 4 1 0 -0.052826 1.754360 -0.030563 5 6 0 -2.603402 0.969947 -0.128142 6 1 0 -1.586228 -0.888544 -0.259839 7 1 0 -3.571638 0.535740 -0.293986 8 1 0 -2.532617 2.028605 -0.281621 9 6 0 -2.709048 1.218523 1.952816 10 6 0 -1.396658 1.585028 2.182007 11 1 0 -3.477635 1.968448 1.951556 12 1 0 -3.032349 0.216637 2.160147 13 6 0 -0.372109 0.666502 2.140562 14 1 0 -1.131508 2.624194 2.116586 15 1 0 0.645430 0.967954 2.300069 16 1 0 -0.579309 -0.379601 2.277905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377843 0.000000 3 H 1.073448 2.139138 0.000000 4 H 1.073812 2.128344 1.818139 0.000000 5 C 2.403684 1.383356 3.380075 2.670255 0.000000 6 H 2.112404 1.075133 2.453476 3.064120 2.122728 7 H 3.370650 2.130893 4.260383 3.733157 1.074021 8 H 2.687103 2.132239 3.745458 2.507510 1.072065 9 C 3.183401 2.710165 4.066223 3.358040 2.098414 10 C 2.602734 2.786704 3.369415 2.594229 2.677937 11 H 3.986293 3.457200 4.956034 3.962821 2.467070 12 H 3.555479 2.849100 4.289569 4.005167 2.446986 13 C 2.109358 2.652204 2.468711 2.449319 3.196524 14 H 2.978654 3.400843 3.775977 2.555469 3.153064 15 H 2.438672 3.386957 2.489797 2.556920 4.055998 16 H 2.511492 2.713993 2.654185 3.187475 3.421592 6 7 8 9 10 6 H 0.000000 7 H 2.443686 0.000000 8 H 3.066901 1.818890 0.000000 9 C 3.255196 2.501674 2.383290 0.000000 10 C 3.480964 3.458624 2.748932 1.381745 0.000000 11 H 4.078001 2.665323 2.425646 1.073832 2.128517 12 H 3.028040 2.532869 3.081427 1.072979 2.132711 13 C 3.107117 4.022574 3.519956 2.408580 1.376629 14 H 4.265384 4.015810 2.840640 2.119284 1.074454 15 H 3.870402 4.969868 4.229668 3.381699 2.136549 16 H 2.777239 4.050494 4.020701 2.682437 2.130028 11 12 13 14 15 11 H 0.000000 12 H 1.819514 0.000000 13 C 3.372696 2.698080 0.000000 14 H 2.441629 3.067805 2.099957 0.000000 15 H 4.257008 3.756343 1.073174 2.436043 0.000000 16 H 3.744346 2.527206 1.075232 3.058387 1.821093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901930 1.254453 -0.326427 2 6 0 1.365154 0.126974 0.315964 3 1 0 1.088250 2.233952 0.071264 4 1 0 0.658238 1.214505 -1.371458 5 6 0 1.112539 -1.136023 -0.188710 6 1 0 1.708246 0.221610 1.330480 7 1 0 1.446899 -2.002056 0.351393 8 1 0 0.956547 -1.271758 -1.240644 9 6 0 -0.944864 -1.285282 0.196202 10 6 0 -1.339548 -0.068424 -0.326005 11 1 0 -1.113590 -2.184536 -0.365927 12 1 0 -0.842703 -1.408212 1.257209 13 6 0 -1.096257 1.114543 0.334683 14 1 0 -1.584975 -0.009591 -1.370397 15 1 0 -1.389731 2.054644 -0.091680 16 1 0 -0.920913 1.113994 1.395521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618112 4.0261954 2.4961947 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 231.9704273671 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) = -231.612021743 A.U. after 13 cycles Convg = 0.1437D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001415861 -0.008850073 0.011459694 2 6 0.000460361 0.000272699 -0.018680858 3 1 0.000156632 -0.000097233 -0.004259701 4 1 0.001419953 -0.001808988 -0.003995586 5 6 -0.000020111 -0.002856983 0.014138836 6 1 -0.000355926 0.000071947 -0.000892240 7 1 -0.000360813 0.001410771 -0.002578575 8 1 -0.000471628 -0.000632819 -0.006111689 9 6 0.002597056 0.001635929 -0.014003162 10 6 -0.001582546 0.000689698 0.021807436 11 1 -0.001159674 -0.000924065 0.003546392 12 1 -0.000305915 0.000891391 0.003174439 13 6 0.001691444 0.006542848 -0.013089621 14 1 -0.001521862 0.001581850 0.002977553 15 1 -0.000347445 0.000184386 0.005121357 16 1 0.001216335 0.001888640 0.001385726 ------------------------------------------------------------------- Cartesian Forces: Max 0.021807436 RMS 0.006174419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003335344 RMS 0.000820711 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02666 0.00309 0.00455 0.00576 0.00795 Eigenvalues --- 0.00828 0.00924 0.00989 0.01075 0.01121 Eigenvalues --- 0.01149 0.01195 0.01228 0.01243 0.01372 Eigenvalues --- 0.01483 0.01765 0.01933 0.02221 0.02664 Eigenvalues --- 0.03273 0.03616 0.03807 0.04815 0.05725 Eigenvalues --- 0.05930 0.06109 0.07224 0.17072 0.21485 Eigenvalues --- 0.23582 0.25570 0.25876 0.26459 0.27575 Eigenvalues --- 0.28840 0.31128 0.31290 0.31870 0.33173 Eigenvalues --- 0.33594 0.39091 Eigenvectors required to have negative eigenvalues: R21 R5 R8 R25 R23 1 0.30293 -0.29200 -0.18791 0.18473 0.17692 R18 R16 R24 R7 D94 1 -0.16914 -0.16740 0.14322 -0.14258 0.14201 RFO step: Lambda0=1.214185250D-05 Lambda=-7.90239586D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.01396686 RMS(Int)= 0.00046582 Iteration 2 RMS(Cart)= 0.00022748 RMS(Int)= 0.00037453 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00037453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60375 -0.00015 0.00000 0.00687 0.00724 2.61099 R2 2.02852 -0.00010 0.00000 0.00149 0.00165 2.03018 R3 2.02921 0.00006 0.00000 0.00023 0.00022 2.02943 R4 4.91846 0.00149 0.00000 0.04231 0.04219 4.96064 R5 3.98611 -0.00101 0.00000 -0.06547 -0.06552 3.92059 R6 5.62884 0.00262 0.00000 0.11585 0.11515 5.74399 R7 4.60842 0.00112 0.00000 0.02292 0.02253 4.63095 R8 4.74603 -0.00185 0.00000 -0.08153 -0.08162 4.66441 R9 2.61416 0.00006 0.00000 0.00571 0.00599 2.62016 R10 2.03171 0.00000 0.00000 0.00037 0.00037 2.03208 R11 5.12147 0.00062 0.00000 0.00178 0.00166 5.12313 R12 5.26611 0.00334 0.00000 0.08969 0.08962 5.35573 R13 5.38402 0.00083 0.00000 0.00539 0.00556 5.38958 R14 5.01194 0.00115 0.00000 0.01564 0.01534 5.02728 R15 5.12870 0.00070 0.00000 0.01183 0.01210 5.14080 R16 4.66519 0.00077 0.00000 0.00443 0.00429 4.66948 R17 4.90238 0.00181 0.00000 0.07265 0.07311 4.97550 R18 4.62854 -0.00111 0.00000 -0.04725 -0.04759 4.58096 R19 2.02961 0.00003 0.00000 0.00167 0.00172 2.03132 R20 2.02591 -0.00005 0.00000 0.00173 0.00189 2.02780 R21 3.96543 -0.00123 0.00000 -0.05494 -0.05501 3.91041 R22 5.06057 0.00113 0.00000 0.02315 0.02281 5.08337 R23 4.66209 0.00024 0.00000 -0.00064 -0.00072 4.66136 R24 4.62413 -0.00083 0.00000 -0.03696 -0.03694 4.58719 R25 4.72748 -0.00006 0.00000 -0.01977 -0.01977 4.70771 R26 4.50377 -0.00006 0.00000 0.00133 0.00111 4.50488 R27 5.19473 0.00212 0.00000 0.06332 0.06366 5.25839 R28 2.61112 -0.00005 0.00000 0.00623 0.00666 2.61778 R29 2.02925 -0.00003 0.00000 0.00190 0.00202 2.03127 R30 2.02764 -0.00001 0.00000 0.00111 0.00114 2.02877 R31 2.60145 -0.00049 0.00000 0.00793 0.00893 2.61038 R32 2.03042 -0.00029 0.00000 0.00163 0.00221 2.03263 R33 2.02800 -0.00011 0.00000 0.00190 0.00227 2.03027 R34 2.03189 -0.00010 0.00000 -0.00073 -0.00060 2.03130 A1 2.11250 -0.00010 0.00000 -0.00668 -0.00795 2.10455 A2 2.09392 -0.00022 0.00000 -0.01013 -0.01119 2.08273 A3 1.66779 0.00056 0.00000 0.01002 0.01008 1.67787 A4 2.14070 0.00085 0.00000 0.03005 0.02967 2.17037 A5 2.01960 -0.00038 0.00000 -0.01063 -0.01161 2.00799 A6 2.23090 0.00065 0.00000 0.03195 0.03187 2.26277 A7 2.29427 0.00040 0.00000 0.02553 0.02554 2.31981 A8 1.39797 0.00100 0.00000 0.03991 0.03998 1.43796 A9 1.49372 0.00082 0.00000 0.02477 0.02498 1.51870 A10 0.99279 0.00051 0.00000 0.02767 0.02793 1.02072 A11 1.46322 -0.00008 0.00000 0.00190 0.00229 1.46551 A12 2.09492 0.00007 0.00000 0.01569 0.01562 2.11055 A13 0.87301 -0.00041 0.00000 -0.00676 -0.00698 0.86602 A14 0.85847 -0.00017 0.00000 0.00199 0.00170 0.86017 A15 0.78242 -0.00066 0.00000 -0.01800 -0.01837 0.76405 A16 0.91272 -0.00058 0.00000 -0.01564 -0.01565 0.89707 A17 1.17081 -0.00045 0.00000 -0.00938 -0.00963 1.16117 A18 0.75292 -0.00005 0.00000 0.00341 0.00308 0.75600 A19 2.11252 -0.00035 0.00000 -0.00702 -0.00801 2.10451 A20 2.06599 -0.00002 0.00000 -0.00123 -0.00116 2.06483 A21 1.69033 -0.00077 0.00000 -0.01787 -0.01809 1.67224 A22 1.91179 -0.00100 0.00000 -0.02623 -0.02646 1.88532 A23 2.07475 0.00003 0.00000 -0.00131 -0.00119 2.07355 A24 1.74473 -0.00104 0.00000 -0.02556 -0.02566 1.71907 A25 1.90005 -0.00101 0.00000 -0.02252 -0.02276 1.87729 A26 1.93860 0.00027 0.00000 0.00645 0.00642 1.94502 A27 2.13327 0.00009 0.00000 0.00637 0.00620 2.13947 A28 1.55378 0.00032 0.00000 0.00623 0.00628 1.56006 A29 1.83043 0.00058 0.00000 0.02178 0.02174 1.85217 A30 1.43179 0.00066 0.00000 0.02247 0.02243 1.45422 A31 0.93142 -0.00036 0.00000 -0.00171 -0.00189 0.92954 A32 1.03460 -0.00033 0.00000 -0.00156 -0.00174 1.03286 A33 0.77588 -0.00039 0.00000 -0.00755 -0.00770 0.76818 A34 0.79483 -0.00050 0.00000 -0.00934 -0.00935 0.78548 A35 1.02292 -0.00033 0.00000 -0.00076 -0.00090 1.02202 A36 0.94197 -0.00028 0.00000 -0.00013 -0.00029 0.94168 A37 2.08964 -0.00018 0.00000 -0.00590 -0.00671 2.08293 A38 2.09455 -0.00027 0.00000 -0.00874 -0.00975 2.08480 A39 2.18831 0.00078 0.00000 0.02319 0.02302 2.21133 A40 2.02266 -0.00041 0.00000 -0.01359 -0.01436 2.00830 A41 2.25532 0.00041 0.00000 0.01453 0.01437 2.26969 A42 1.54513 0.00036 0.00000 0.00742 0.00772 1.55284 A43 1.43226 0.00065 0.00000 0.01906 0.01911 1.45138 A44 1.31234 0.00073 0.00000 0.03221 0.03233 1.34467 A45 2.03695 0.00068 0.00000 0.03236 0.03242 2.06937 A46 0.84933 -0.00020 0.00000 -0.00271 -0.00298 0.84635 A47 0.85395 -0.00016 0.00000 -0.00070 -0.00082 0.85313 A48 0.75855 -0.00006 0.00000 0.00064 0.00050 0.75905 A49 0.83882 -0.00009 0.00000 0.00119 0.00104 0.83986 A50 0.85485 -0.00014 0.00000 -0.00109 -0.00125 0.85360 A51 2.20612 0.00069 0.00000 0.02821 0.02823 2.23435 A52 0.76160 -0.00010 0.00000 -0.00087 -0.00104 0.76056 A53 2.15180 0.00109 0.00000 0.03494 0.03489 2.18670 A54 1.51352 0.00051 0.00000 0.01652 0.01680 1.53032 A55 1.38452 0.00029 0.00000 0.01101 0.01104 1.39557 A56 1.38423 0.00088 0.00000 0.03176 0.03197 1.41619 A57 2.11864 0.00016 0.00000 0.00785 0.00770 2.12634 A58 2.08837 -0.00015 0.00000 -0.00693 -0.00848 2.07989 A59 2.09649 -0.00031 0.00000 -0.00870 -0.00928 2.08720 A60 2.02267 -0.00039 0.00000 -0.01240 -0.01291 2.00976 A61 0.94476 -0.00039 0.00000 -0.00616 -0.00625 0.93852 A62 1.05078 -0.00049 0.00000 -0.00976 -0.00980 1.04098 A63 1.77387 -0.00121 0.00000 -0.03638 -0.03626 1.73760 A64 0.81032 -0.00053 0.00000 -0.01510 -0.01507 0.79525 A65 0.79070 -0.00050 0.00000 -0.01299 -0.01299 0.77771 A66 2.02838 0.00039 0.00000 0.03016 0.03002 2.05840 A67 1.06177 -0.00047 0.00000 -0.01069 -0.01083 1.05094 A68 0.97540 -0.00050 0.00000 -0.01163 -0.01172 0.96368 A69 1.94750 -0.00132 0.00000 -0.03870 -0.03886 1.90864 A70 1.32545 0.00092 0.00000 0.04830 0.04816 1.37361 A71 1.72759 -0.00088 0.00000 -0.02906 -0.02924 1.69835 A72 1.85544 0.00047 0.00000 0.02562 0.02549 1.88094 A73 1.96951 -0.00126 0.00000 -0.04363 -0.04381 1.92570 A74 1.46193 0.00058 0.00000 0.02700 0.02726 1.48919 A75 2.12341 -0.00027 0.00000 -0.00987 -0.01154 2.11187 A76 2.07239 -0.00006 0.00000 -0.00183 -0.00136 2.07103 A77 2.04859 -0.00008 0.00000 0.00147 0.00200 2.05059 A78 0.85908 -0.00026 0.00000 -0.00209 -0.00227 0.85681 A79 0.85726 -0.00012 0.00000 0.00068 0.00043 0.85769 A80 2.18606 0.00095 0.00000 0.04462 0.04459 2.23065 A81 0.75731 -0.00008 0.00000 0.00123 0.00097 0.75828 A82 2.08843 0.00110 0.00000 0.04311 0.04304 2.13147 A83 1.37186 0.00115 0.00000 0.04809 0.04809 1.41996 A84 1.53199 -0.00043 0.00000 -0.01615 -0.01594 1.51605 A85 1.45392 0.00100 0.00000 0.03468 0.03516 1.48909 A86 2.17786 -0.00038 0.00000 -0.00789 -0.00802 2.16984 A87 2.11036 -0.00009 0.00000 -0.00811 -0.01032 2.10005 A88 2.09658 -0.00021 0.00000 -0.00855 -0.00925 2.08733 A89 2.02307 -0.00038 0.00000 -0.01050 -0.01115 2.01192 D1 3.12913 0.00000 0.00000 0.00747 0.00739 3.13652 D2 0.25087 0.00146 0.00000 0.04889 0.04871 0.29958 D3 2.31829 0.00126 0.00000 0.04406 0.04383 2.36212 D4 1.99364 0.00124 0.00000 0.03995 0.03984 2.03348 D5 -0.38448 -0.00224 0.00000 -0.08068 -0.08027 -0.46476 D6 3.02044 -0.00079 0.00000 -0.03926 -0.03896 2.98148 D7 -1.19533 -0.00099 0.00000 -0.04409 -0.04383 -1.23916 D8 -1.51998 -0.00101 0.00000 -0.04820 -0.04782 -1.56780 D9 0.57057 -0.00122 0.00000 -0.03843 -0.03816 0.53241 D10 -2.30769 0.00023 0.00000 0.00298 0.00315 -2.30454 D11 -0.24027 0.00003 0.00000 -0.00185 -0.00172 -0.24199 D12 -0.56492 0.00001 0.00000 -0.00595 -0.00571 -0.57063 D13 1.41055 -0.00190 0.00000 -0.06385 -0.06416 1.34639 D14 -1.46771 -0.00044 0.00000 -0.02244 -0.02284 -1.49055 D15 0.59971 -0.00065 0.00000 -0.02727 -0.02771 0.57199 D16 0.27506 -0.00066 0.00000 -0.03137 -0.03170 0.24335 D17 -2.58986 -0.00046 0.00000 -0.00659 -0.00682 -2.59668 D18 -3.04667 -0.00043 0.00000 -0.00572 -0.00592 -3.05259 D19 -2.25718 -0.00067 0.00000 -0.00673 -0.00728 -2.26446 D20 -2.95235 -0.00038 0.00000 -0.01908 -0.01914 -2.97149 D21 2.87403 -0.00036 0.00000 -0.01821 -0.01824 2.85579 D22 -2.61967 -0.00060 0.00000 -0.01921 -0.01960 -2.63926 D23 -1.94498 -0.00018 0.00000 -0.01188 -0.01220 -1.95719 D24 -2.40179 -0.00016 0.00000 -0.01101 -0.01131 -2.41310 D25 -1.61230 -0.00040 0.00000 -0.01202 -0.01266 -1.62496 D26 -3.09548 0.00027 0.00000 0.00752 0.00751 -3.08798 D27 0.47250 0.00263 0.00000 0.08565 0.08527 0.55778 D28 -1.14646 0.00134 0.00000 0.03373 0.03354 -1.11292 D29 -0.21852 -0.00120 0.00000 -0.03410 -0.03401 -0.25253 D30 -2.93371 0.00116 0.00000 0.04404 0.04375 -2.88996 D31 1.73051 -0.00013 0.00000 -0.00788 -0.00798 1.72253 D32 -2.19490 -0.00122 0.00000 -0.04283 -0.04272 -2.23762 D33 1.37309 0.00114 0.00000 0.03530 0.03504 1.40814 D34 -0.24587 -0.00015 0.00000 -0.01661 -0.01669 -0.26256 D35 -1.81052 -0.00144 0.00000 -0.04791 -0.04760 -1.85812 D36 1.75747 0.00092 0.00000 0.03022 0.03016 1.78763 D37 0.13850 -0.00037 0.00000 -0.02169 -0.02157 0.11694 D38 2.68998 0.00048 0.00000 0.01573 0.01575 2.70573 D39 1.65200 0.00050 0.00000 0.01696 0.01708 1.66908 D40 1.97952 0.00090 0.00000 0.03394 0.03421 2.01373 D41 -1.42899 0.00015 0.00000 0.00718 0.00715 -1.42184 D42 -2.46697 0.00016 0.00000 0.00841 0.00848 -2.45849 D43 -2.13945 0.00057 0.00000 0.02539 0.02561 -2.11384 D44 -3.05614 -0.00028 0.00000 -0.01573 -0.01569 -3.07182 D45 2.18907 -0.00027 0.00000 -0.01449 -0.01435 2.17471 D46 2.51659 0.00014 0.00000 0.00249 0.00278 2.51936 D47 -2.58638 -0.00029 0.00000 -0.01677 -0.01664 -2.60302 D48 2.65882 -0.00028 0.00000 -0.01554 -0.01531 2.64351 D49 2.98634 0.00013 0.00000 0.00144 0.00182 2.98816 D50 2.41614 0.00000 0.00000 -0.00046 -0.00040 2.41574 D51 -2.44444 0.00004 0.00000 0.00418 0.00427 -2.44017 D52 2.98561 0.00028 0.00000 0.02060 0.02085 3.00647 D53 -3.03212 -0.00013 0.00000 -0.01206 -0.01207 -3.04419 D54 -1.60952 -0.00008 0.00000 -0.00742 -0.00740 -1.61692 D55 -2.46265 0.00016 0.00000 0.00900 0.00919 -2.45346 D56 1.85773 -0.00041 0.00000 -0.02602 -0.02611 1.83162 D57 -3.00285 -0.00036 0.00000 -0.02139 -0.02144 -3.02430 D58 2.42720 -0.00013 0.00000 -0.00496 -0.00486 2.42234 D59 -2.62823 -0.00043 0.00000 -0.01581 -0.01606 -2.64429 D60 -1.60735 -0.00035 0.00000 -0.01338 -0.01380 -1.62115 D61 -2.24965 -0.00047 0.00000 -0.00148 -0.00210 -2.25175 D62 1.49704 -0.00023 0.00000 -0.01166 -0.01168 1.48536 D63 2.51792 -0.00016 0.00000 -0.00923 -0.00941 2.50851 D64 1.87562 -0.00028 0.00000 0.00267 0.00228 1.87790 D65 -2.94600 -0.00033 0.00000 -0.01894 -0.01896 -2.96496 D66 -1.92512 -0.00025 0.00000 -0.01651 -0.01669 -1.94182 D67 -2.56742 -0.00037 0.00000 -0.00461 -0.00500 -2.57242 D68 2.88410 -0.00035 0.00000 -0.01888 -0.01893 2.86517 D69 -2.37821 -0.00027 0.00000 -0.01645 -0.01666 -2.39487 D70 -3.02051 -0.00040 0.00000 -0.00455 -0.00497 -3.02548 D71 -0.80441 -0.00016 0.00000 -0.00792 -0.00802 -0.81243 D72 0.83406 -0.00008 0.00000 -0.00385 -0.00350 0.83057 D73 2.52530 0.00020 0.00000 0.00402 0.00414 2.52944 D74 3.00093 0.00020 0.00000 0.00212 0.00229 3.00321 D75 1.97054 0.00105 0.00000 0.04025 0.04035 2.01089 D76 -2.18171 0.00074 0.00000 0.03845 0.03857 -2.14314 D77 -3.05361 -0.00024 0.00000 -0.01623 -0.01612 -3.06973 D78 -2.57797 -0.00024 0.00000 -0.01812 -0.01798 -2.59595 D79 2.67482 0.00061 0.00000 0.02001 0.02009 2.69491 D80 -1.47743 0.00031 0.00000 0.01821 0.01831 -1.45912 D81 2.20056 -0.00034 0.00000 -0.01881 -0.01869 2.18187 D82 2.67620 -0.00034 0.00000 -0.02070 -0.02055 2.65565 D83 1.64581 0.00051 0.00000 0.01743 0.01752 1.66332 D84 -2.50644 0.00021 0.00000 0.01562 0.01573 -2.49071 D85 -1.91782 -0.00045 0.00000 -0.01840 -0.01832 -1.93614 D86 1.91688 0.00053 0.00000 0.02173 0.02151 1.93838 D87 -0.27297 -0.00003 0.00000 -0.01248 -0.01242 -0.28539 D88 0.12263 -0.00028 0.00000 -0.02149 -0.02093 0.10170 D89 -1.22578 0.00172 0.00000 0.05412 0.05381 -1.17198 D90 1.61237 0.00012 0.00000 0.01548 0.01550 1.62787 D91 -2.14326 -0.00150 0.00000 -0.05816 -0.05799 -2.20125 D92 -1.74765 -0.00175 0.00000 -0.06718 -0.06651 -1.81416 D93 -3.09607 0.00024 0.00000 0.00843 0.00823 -3.08784 D94 -0.25792 -0.00136 0.00000 -0.03021 -0.03008 -0.28799 D95 1.42294 0.00087 0.00000 0.01953 0.01936 1.44230 D96 1.81854 0.00062 0.00000 0.01052 0.01085 1.82939 D97 0.47013 0.00261 0.00000 0.08613 0.08558 0.55571 D98 -2.97490 0.00101 0.00000 0.04749 0.04728 -2.92763 D99 0.61457 -0.00064 0.00000 -0.02740 -0.02797 0.58660 D100 2.26136 0.00153 0.00000 0.05878 0.05845 2.31981 D101 -1.23876 -0.00074 0.00000 -0.03171 -0.03163 -1.27039 D102 0.28632 -0.00065 0.00000 -0.03080 -0.03113 0.25520 D103 1.93311 0.00152 0.00000 0.05537 0.05529 1.98840 D104 -1.56701 -0.00074 0.00000 -0.03512 -0.03478 -1.60180 D105 1.47216 -0.00219 0.00000 -0.07881 -0.07903 1.39312 D106 3.11894 -0.00002 0.00000 0.00736 0.00739 3.12633 D107 -0.38118 -0.00229 0.00000 -0.08313 -0.08269 -0.46387 D108 -1.36995 -0.00062 0.00000 -0.04016 -0.04064 -1.41058 D109 0.27684 0.00155 0.00000 0.04602 0.04578 0.32262 D110 3.05990 -0.00071 0.00000 -0.04447 -0.04429 3.01561 Item Value Threshold Converged? Maximum Force 0.003335 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.112882 0.001800 NO RMS Displacement 0.013977 0.001200 NO Predicted change in Energy=-4.341560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222502 0.674176 0.051461 2 6 0 -1.475906 0.171405 -0.240480 3 1 0 0.650185 0.054512 -0.041311 4 1 0 -0.043499 1.728809 -0.043532 5 6 0 -2.602802 0.969411 -0.114980 6 1 0 -1.599249 -0.895850 -0.286162 7 1 0 -3.572648 0.544080 -0.299283 8 1 0 -2.526050 2.023600 -0.300091 9 6 0 -2.705813 1.218880 1.936645 10 6 0 -1.400814 1.595665 2.208630 11 1 0 -3.482298 1.961632 1.965052 12 1 0 -3.024559 0.217025 2.154046 13 6 0 -0.364774 0.686200 2.121230 14 1 0 -1.148172 2.640695 2.176321 15 1 0 0.645132 0.993578 2.320957 16 1 0 -0.563264 -0.360192 2.266516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381677 0.000000 3 H 1.074323 2.138597 0.000000 4 H 1.073926 2.125108 1.812311 0.000000 5 C 2.404308 1.386527 3.379998 2.670546 0.000000 6 H 2.115278 1.075330 2.454198 3.060729 2.125000 7 H 3.370968 2.130415 4.258936 3.731472 1.074931 8 H 2.692744 2.130019 3.746030 2.513122 1.073066 9 C 3.165037 2.711042 4.065807 3.356939 2.069302 10 C 2.625060 2.834130 3.412328 2.632919 2.690005 11 H 3.993200 3.477771 4.973933 3.989230 2.466688 12 H 3.532899 2.852045 4.283660 4.000194 2.427435 13 C 2.074688 2.660321 2.470983 2.424138 3.176415 14 H 3.039588 3.470696 3.852314 2.641890 3.187350 15 H 2.450595 3.425745 2.542082 2.570133 4.059980 16 H 2.468300 2.720394 2.640172 3.157594 3.405742 6 7 8 9 10 6 H 0.000000 7 H 2.442923 0.000000 8 H 3.063061 1.812277 0.000000 9 C 3.261509 2.491211 2.383878 0.000000 10 C 3.531432 3.480276 2.782618 1.385267 0.000000 11 H 4.096223 2.672982 2.459496 1.074903 2.127402 12 H 3.037205 2.534993 3.087881 1.073581 2.130768 13 C 3.134063 4.021137 3.510349 2.407963 1.381356 14 H 4.332949 4.050000 2.900340 2.122557 1.075621 15 H 3.924825 4.985716 4.241135 3.380427 2.135654 16 H 2.806485 4.056775 4.015278 2.681939 2.128430 11 12 13 14 15 11 H 0.000000 12 H 1.813532 0.000000 13 C 3.371954 2.701048 0.000000 14 H 2.440063 3.065208 2.106371 0.000000 15 H 4.254347 3.754666 1.074374 2.439232 0.000000 16 H 3.741992 2.530573 1.074915 3.058689 1.815455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915102 1.238425 -0.316266 2 6 0 1.391162 0.096702 0.299256 3 1 0 1.156858 2.210302 0.072553 4 1 0 0.682422 1.212994 -1.364374 5 6 0 1.074196 -1.157749 -0.199081 6 1 0 1.759633 0.176220 1.306351 7 1 0 1.413808 -2.033452 0.323686 8 1 0 0.931373 -1.285371 -1.254914 9 6 0 -0.952358 -1.263056 0.205885 10 6 0 -1.373515 -0.047303 -0.307473 11 1 0 -1.173305 -2.165079 -0.335367 12 1 0 -0.846965 -1.382227 1.267613 13 6 0 -1.056015 1.139798 0.323502 14 1 0 -1.665816 0.002690 -1.341408 15 1 0 -1.376425 2.077430 -0.091785 16 1 0 -0.873016 1.145592 1.382710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5799847 4.0148026 2.4845934 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 231.7967970104 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) = -231.616307394 A.U. after 13 cycles Convg = 0.1742D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409330 -0.005073149 0.006792666 2 6 -0.000205903 0.000651869 -0.009195234 3 1 -0.000100465 -0.000313875 -0.002134214 4 1 0.001332303 -0.001325189 -0.002749207 5 6 0.000229285 -0.001352781 0.008224604 6 1 -0.000383876 0.000065649 -0.000684070 7 1 -0.000235953 0.001058869 -0.001328678 8 1 -0.000340118 -0.000522545 -0.003455498 9 6 0.001473642 0.001358438 -0.008115918 10 6 -0.000810297 -0.000512041 0.010851111 11 1 -0.000891405 -0.001021695 0.001964796 12 1 -0.000124267 0.000551197 0.001559203 13 6 0.001132456 0.004555223 -0.007876997 14 1 -0.001401096 0.000584312 0.002533850 15 1 -0.000332908 -0.000014662 0.002641090 16 1 0.001067931 0.001310381 0.000972498 ------------------------------------------------------------------- Cartesian Forces: Max 0.010851111 RMS 0.003412382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001592589 RMS 0.000473952 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02650 0.00295 0.00459 0.00598 0.00784 Eigenvalues --- 0.00822 0.00921 0.00995 0.01069 0.01118 Eigenvalues --- 0.01143 0.01187 0.01218 0.01237 0.01389 Eigenvalues --- 0.01503 0.01749 0.01924 0.02200 0.02664 Eigenvalues --- 0.03245 0.03575 0.03778 0.04792 0.05651 Eigenvalues --- 0.05829 0.06039 0.07071 0.16951 0.21415 Eigenvalues --- 0.23504 0.25483 0.25716 0.26407 0.27394 Eigenvalues --- 0.28703 0.31029 0.31174 0.31710 0.32972 Eigenvalues --- 0.33488 0.39088 Eigenvectors required to have negative eigenvalues: R21 R5 R8 R25 R23 1 -0.30628 0.29336 0.18699 -0.18564 -0.17785 R18 R16 R7 R24 D94 1 0.16973 0.16840 0.14397 -0.14392 -0.14038 RFO step: Lambda0=4.475370116D-06 Lambda=-3.68868675D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.01611668 RMS(Int)= 0.00049190 Iteration 2 RMS(Cart)= 0.00023236 RMS(Int)= 0.00036861 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00036861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61099 0.00017 0.00000 0.00754 0.00799 2.61898 R2 2.03018 -0.00002 0.00000 0.00112 0.00118 2.03136 R3 2.02943 0.00002 0.00000 0.00059 0.00073 2.03016 R4 4.96064 0.00079 0.00000 0.04105 0.04078 5.00142 R5 3.92059 -0.00070 0.00000 -0.06583 -0.06581 3.85478 R6 5.74399 0.00146 0.00000 0.13138 0.13024 5.87423 R7 4.63095 0.00044 0.00000 0.01217 0.01188 4.64283 R8 4.66441 -0.00113 0.00000 -0.08156 -0.08156 4.58285 R9 2.62016 0.00013 0.00000 0.00525 0.00558 2.62574 R10 2.03208 0.00001 0.00000 0.00055 0.00055 2.03263 R11 5.12313 0.00021 0.00000 -0.01374 -0.01366 5.10946 R12 5.35573 0.00159 0.00000 0.06530 0.06525 5.42098 R13 5.38958 0.00030 0.00000 -0.02256 -0.02245 5.36713 R14 5.02728 0.00053 0.00000 0.00692 0.00629 5.03357 R15 5.14080 0.00041 0.00000 0.01628 0.01638 5.15718 R16 4.66948 0.00033 0.00000 -0.00722 -0.00698 4.66250 R17 4.97550 0.00129 0.00000 0.09567 0.09585 5.07135 R18 4.58096 -0.00062 0.00000 -0.04045 -0.04068 4.54027 R19 2.03132 0.00006 0.00000 0.00150 0.00153 2.03286 R20 2.02780 -0.00014 0.00000 0.00214 0.00242 2.03022 R21 3.91041 -0.00082 0.00000 -0.05479 -0.05478 3.85563 R22 5.08337 0.00049 0.00000 0.00893 0.00865 5.09203 R23 4.66136 0.00003 0.00000 -0.00822 -0.00816 4.65321 R24 4.58719 -0.00056 0.00000 -0.04129 -0.04120 4.54599 R25 4.70771 -0.00018 0.00000 -0.03165 -0.03155 4.67616 R26 4.50488 -0.00005 0.00000 0.00402 0.00382 4.50870 R27 5.25839 0.00119 0.00000 0.04747 0.04763 5.30602 R28 2.61778 0.00007 0.00000 0.00623 0.00671 2.62448 R29 2.03127 -0.00004 0.00000 0.00171 0.00179 2.03306 R30 2.02877 -0.00007 0.00000 0.00134 0.00142 2.03019 R31 2.61038 -0.00029 0.00000 0.00874 0.00989 2.62027 R32 2.03263 -0.00048 0.00000 0.00177 0.00267 2.03530 R33 2.03027 -0.00009 0.00000 0.00154 0.00192 2.03219 R34 2.03130 -0.00012 0.00000 -0.00053 -0.00040 2.03090 A1 2.10455 -0.00005 0.00000 -0.00885 -0.00945 2.09510 A2 2.08273 -0.00017 0.00000 -0.00931 -0.01031 2.07242 A3 1.67787 0.00013 0.00000 -0.00156 -0.00135 1.67652 A4 2.17037 0.00041 0.00000 0.02698 0.02626 2.19663 A5 2.00799 -0.00027 0.00000 -0.01317 -0.01429 1.99370 A6 2.26277 0.00037 0.00000 0.02641 0.02625 2.28903 A7 2.31981 0.00027 0.00000 0.02593 0.02569 2.34550 A8 1.43796 0.00058 0.00000 0.03809 0.03811 1.47607 A9 1.51870 0.00044 0.00000 0.01289 0.01324 1.53194 A10 1.02072 0.00051 0.00000 0.04161 0.04183 1.06255 A11 1.46551 0.00002 0.00000 0.00056 0.00109 1.46660 A12 2.11055 0.00011 0.00000 0.01999 0.01969 2.13023 A13 0.86602 -0.00021 0.00000 -0.00581 -0.00591 0.86011 A14 0.86017 -0.00013 0.00000 0.00138 0.00116 0.86132 A15 0.76405 -0.00046 0.00000 -0.02192 -0.02224 0.74181 A16 0.89707 -0.00033 0.00000 -0.01692 -0.01677 0.88030 A17 1.16117 -0.00035 0.00000 -0.01285 -0.01307 1.14811 A18 0.75600 -0.00006 0.00000 0.00285 0.00252 0.75852 A19 2.10451 -0.00015 0.00000 -0.00344 -0.00417 2.10035 A20 2.06483 -0.00003 0.00000 -0.00167 -0.00156 2.06326 A21 1.67224 -0.00033 0.00000 -0.00835 -0.00866 1.66358 A22 1.88532 -0.00049 0.00000 -0.01667 -0.01701 1.86831 A23 2.07355 -0.00002 0.00000 -0.00385 -0.00376 2.06979 A24 1.71907 -0.00053 0.00000 -0.02044 -0.02059 1.69848 A25 1.87729 -0.00050 0.00000 -0.01398 -0.01430 1.86299 A26 1.94502 0.00011 0.00000 -0.00199 -0.00198 1.94304 A27 2.13947 0.00003 0.00000 0.00291 0.00274 2.14221 A28 1.56006 0.00014 0.00000 -0.00405 -0.00396 1.55609 A29 1.85217 0.00035 0.00000 0.02234 0.02231 1.87448 A30 1.45422 0.00040 0.00000 0.02238 0.02241 1.47663 A31 0.92954 -0.00013 0.00000 0.00147 0.00137 0.93091 A32 1.03286 -0.00013 0.00000 0.00159 0.00153 1.03439 A33 0.76818 -0.00020 0.00000 -0.00345 -0.00357 0.76462 A34 0.78548 -0.00029 0.00000 -0.00760 -0.00750 0.77798 A35 1.02202 -0.00012 0.00000 0.00467 0.00459 1.02661 A36 0.94168 -0.00009 0.00000 0.00483 0.00476 0.94644 A37 2.08293 -0.00009 0.00000 -0.00547 -0.00595 2.07698 A38 2.08480 -0.00019 0.00000 -0.00675 -0.00741 2.07739 A39 2.21133 0.00040 0.00000 0.01710 0.01678 2.22810 A40 2.00830 -0.00028 0.00000 -0.01466 -0.01513 1.99316 A41 2.26969 0.00023 0.00000 0.00964 0.00949 2.27919 A42 1.55284 0.00014 0.00000 -0.00205 -0.00169 1.55115 A43 1.45138 0.00036 0.00000 0.01398 0.01404 1.46542 A44 1.34467 0.00053 0.00000 0.03593 0.03596 1.38063 A45 2.06937 0.00047 0.00000 0.03535 0.03539 2.10476 A46 0.84635 -0.00006 0.00000 -0.00023 -0.00045 0.84590 A47 0.85313 -0.00009 0.00000 0.00146 0.00147 0.85460 A48 0.75905 -0.00005 0.00000 0.00122 0.00116 0.76021 A49 0.83986 0.00000 0.00000 0.00371 0.00364 0.84350 A50 0.85360 -0.00007 0.00000 0.00115 0.00108 0.85468 A51 2.23435 0.00045 0.00000 0.02725 0.02723 2.26159 A52 0.76056 -0.00007 0.00000 -0.00020 -0.00031 0.76024 A53 2.18670 0.00059 0.00000 0.03030 0.03012 2.21681 A54 1.53032 0.00026 0.00000 0.00929 0.00962 1.53994 A55 1.39557 0.00020 0.00000 0.00939 0.00943 1.40499 A56 1.41619 0.00057 0.00000 0.03090 0.03107 1.44726 A57 2.12634 0.00010 0.00000 0.00516 0.00496 2.13130 A58 2.07989 -0.00002 0.00000 -0.00538 -0.00671 2.07318 A59 2.08720 -0.00027 0.00000 -0.00743 -0.00765 2.07955 A60 2.00976 -0.00028 0.00000 -0.01383 -0.01394 1.99582 A61 0.93852 -0.00011 0.00000 -0.00341 -0.00342 0.93510 A62 1.04098 -0.00020 0.00000 -0.00540 -0.00539 1.03559 A63 1.73760 -0.00057 0.00000 -0.03159 -0.03143 1.70618 A64 0.79525 -0.00025 0.00000 -0.01332 -0.01326 0.78198 A65 0.77771 -0.00026 0.00000 -0.00904 -0.00901 0.76871 A66 2.05840 0.00035 0.00000 0.03873 0.03860 2.09700 A67 1.05094 -0.00018 0.00000 -0.00826 -0.00833 1.04261 A68 0.96368 -0.00020 0.00000 -0.00733 -0.00738 0.95630 A69 1.90864 -0.00065 0.00000 -0.03143 -0.03164 1.87700 A70 1.37361 0.00066 0.00000 0.05933 0.05918 1.43279 A71 1.69835 -0.00040 0.00000 -0.02188 -0.02233 1.67602 A72 1.88094 0.00031 0.00000 0.02658 0.02649 1.90743 A73 1.92570 -0.00067 0.00000 -0.03755 -0.03796 1.88774 A74 1.48919 0.00040 0.00000 0.02719 0.02763 1.51682 A75 2.11187 -0.00007 0.00000 -0.00759 -0.00912 2.10275 A76 2.07103 -0.00012 0.00000 -0.00321 -0.00269 2.06834 A77 2.05059 -0.00003 0.00000 0.00412 0.00487 2.05546 A78 0.85681 -0.00007 0.00000 -0.00072 -0.00074 0.85607 A79 0.85769 -0.00002 0.00000 0.00140 0.00128 0.85897 A80 2.23065 0.00060 0.00000 0.04114 0.04104 2.27169 A81 0.75828 -0.00005 0.00000 0.00093 0.00063 0.75891 A82 2.13147 0.00070 0.00000 0.04520 0.04482 2.17629 A83 1.41996 0.00063 0.00000 0.04685 0.04666 1.46662 A84 1.51605 -0.00025 0.00000 -0.02260 -0.02230 1.49375 A85 1.48909 0.00054 0.00000 0.02546 0.02601 1.51510 A86 2.16984 -0.00018 0.00000 -0.00865 -0.00901 2.16083 A87 2.10005 -0.00002 0.00000 -0.00892 -0.01070 2.08934 A88 2.08733 -0.00019 0.00000 -0.00941 -0.00997 2.07735 A89 2.01192 -0.00031 0.00000 -0.01376 -0.01455 1.99737 D1 3.13652 -0.00001 0.00000 0.00196 0.00166 3.13819 D2 0.29958 0.00074 0.00000 0.03556 0.03532 0.33489 D3 2.36212 0.00063 0.00000 0.02693 0.02660 2.38872 D4 2.03348 0.00060 0.00000 0.01996 0.01981 2.05329 D5 -0.46476 -0.00130 0.00000 -0.07863 -0.07839 -0.54315 D6 2.98148 -0.00054 0.00000 -0.04504 -0.04474 2.93674 D7 -1.23916 -0.00065 0.00000 -0.05366 -0.05345 -1.29261 D8 -1.56780 -0.00068 0.00000 -0.06063 -0.06025 -1.62804 D9 0.53241 -0.00058 0.00000 -0.02865 -0.02829 0.50412 D10 -2.30454 0.00018 0.00000 0.00494 0.00536 -2.29918 D11 -0.24199 0.00007 0.00000 -0.00368 -0.00335 -0.24534 D12 -0.57063 0.00004 0.00000 -0.01065 -0.01014 -0.58078 D13 1.34639 -0.00111 0.00000 -0.06554 -0.06607 1.28032 D14 -1.49055 -0.00035 0.00000 -0.03195 -0.03242 -1.52297 D15 0.57199 -0.00046 0.00000 -0.04058 -0.04113 0.53086 D16 0.24335 -0.00049 0.00000 -0.04754 -0.04793 0.19543 D17 -2.59668 -0.00019 0.00000 0.00208 0.00205 -2.59464 D18 -3.05259 -0.00014 0.00000 0.00308 0.00306 -3.04953 D19 -2.26446 -0.00032 0.00000 0.00996 0.00948 -2.25498 D20 -2.97149 -0.00029 0.00000 -0.03110 -0.03104 -3.00252 D21 2.85579 -0.00023 0.00000 -0.03010 -0.03002 2.82577 D22 -2.63926 -0.00042 0.00000 -0.02322 -0.02361 -2.66287 D23 -1.95719 -0.00021 0.00000 -0.02495 -0.02521 -1.98240 D24 -2.41310 -0.00016 0.00000 -0.02394 -0.02420 -2.43730 D25 -1.62496 -0.00034 0.00000 -0.01707 -0.01778 -1.64275 D26 -3.08798 0.00012 0.00000 0.00538 0.00552 -3.08246 D27 0.55778 0.00145 0.00000 0.06832 0.06814 0.62592 D28 -1.11292 0.00061 0.00000 0.01236 0.01221 -1.10071 D29 -0.25253 -0.00064 0.00000 -0.02800 -0.02788 -0.28041 D30 -2.88996 0.00069 0.00000 0.03493 0.03474 -2.85522 D31 1.72253 -0.00015 0.00000 -0.02102 -0.02119 1.70134 D32 -2.23762 -0.00070 0.00000 -0.03988 -0.03970 -2.27732 D33 1.40814 0.00062 0.00000 0.02306 0.02293 1.43106 D34 -0.26256 -0.00022 0.00000 -0.03289 -0.03300 -0.29556 D35 -1.85812 -0.00083 0.00000 -0.04550 -0.04522 -1.90334 D36 1.78763 0.00050 0.00000 0.01744 0.01740 1.80503 D37 0.11694 -0.00034 0.00000 -0.03852 -0.03853 0.07841 D38 2.70573 0.00027 0.00000 0.01245 0.01233 2.71806 D39 1.66908 0.00033 0.00000 0.01512 0.01510 1.68418 D40 2.01373 0.00063 0.00000 0.04309 0.04329 2.05702 D41 -1.42184 0.00010 0.00000 0.00529 0.00520 -1.41665 D42 -2.45849 0.00016 0.00000 0.00797 0.00797 -2.45052 D43 -2.11384 0.00046 0.00000 0.03594 0.03616 -2.07768 D44 -3.07182 -0.00023 0.00000 -0.02548 -0.02540 -3.09722 D45 2.17471 -0.00018 0.00000 -0.02281 -0.02263 2.15209 D46 2.51936 0.00012 0.00000 0.00516 0.00556 2.52492 D47 -2.60302 -0.00027 0.00000 -0.02744 -0.02729 -2.63032 D48 2.64351 -0.00021 0.00000 -0.02477 -0.02452 2.61899 D49 2.98816 0.00009 0.00000 0.00320 0.00367 2.99183 D50 2.41574 -0.00003 0.00000 0.00073 0.00074 2.41648 D51 -2.44017 0.00009 0.00000 0.00799 0.00803 -2.43214 D52 3.00647 0.00031 0.00000 0.03536 0.03568 3.04215 D53 -3.04419 -0.00013 0.00000 -0.02085 -0.02085 -3.06504 D54 -1.61692 -0.00002 0.00000 -0.01359 -0.01356 -1.63048 D55 -2.45346 0.00020 0.00000 0.01378 0.01409 -2.43937 D56 1.83162 -0.00040 0.00000 -0.03855 -0.03861 1.79300 D57 -3.02430 -0.00029 0.00000 -0.03128 -0.03132 -3.05562 D58 2.42234 -0.00007 0.00000 -0.00392 -0.00367 2.41867 D59 -2.64429 -0.00028 0.00000 -0.01983 -0.02001 -2.66430 D60 -1.62115 -0.00030 0.00000 -0.01885 -0.01939 -1.64054 D61 -2.25175 -0.00027 0.00000 0.00972 0.00914 -2.24261 D62 1.48536 -0.00015 0.00000 -0.01474 -0.01467 1.47070 D63 2.50851 -0.00017 0.00000 -0.01376 -0.01405 2.49446 D64 1.87790 -0.00014 0.00000 0.01480 0.01449 1.89239 D65 -2.96496 -0.00027 0.00000 -0.03261 -0.03242 -2.99738 D66 -1.94182 -0.00030 0.00000 -0.03163 -0.03181 -1.97362 D67 -2.57242 -0.00027 0.00000 -0.00307 -0.00327 -2.57569 D68 2.86517 -0.00026 0.00000 -0.03301 -0.03284 2.83233 D69 -2.39487 -0.00029 0.00000 -0.03203 -0.03223 -2.42710 D70 -3.02548 -0.00026 0.00000 -0.00347 -0.00369 -3.02917 D71 -0.81243 -0.00019 0.00000 -0.01941 -0.01947 -0.83189 D72 0.83057 0.00004 0.00000 0.00784 0.00799 0.83855 D73 2.52944 0.00011 0.00000 0.00313 0.00328 2.53271 D74 3.00321 0.00008 0.00000 -0.00056 -0.00044 3.00277 D75 2.01089 0.00068 0.00000 0.04732 0.04719 2.05808 D76 -2.14314 0.00058 0.00000 0.05120 0.05135 -2.09179 D77 -3.06973 -0.00019 0.00000 -0.02650 -0.02636 -3.09609 D78 -2.59595 -0.00023 0.00000 -0.03019 -0.03008 -2.62603 D79 2.69491 0.00038 0.00000 0.01769 0.01755 2.71247 D80 -1.45912 0.00028 0.00000 0.02158 0.02172 -1.43740 D81 2.18187 -0.00019 0.00000 -0.02760 -0.02748 2.15439 D82 2.65565 -0.00023 0.00000 -0.03129 -0.03120 2.62445 D83 1.66332 0.00038 0.00000 0.01659 0.01644 1.67976 D84 -2.49071 0.00027 0.00000 0.02048 0.02060 -2.47011 D85 -1.93614 -0.00028 0.00000 -0.02300 -0.02300 -1.95914 D86 1.93838 0.00025 0.00000 0.02368 0.02351 1.96189 D87 -0.28539 -0.00003 0.00000 -0.02412 -0.02421 -0.30960 D88 0.10170 -0.00015 0.00000 -0.03390 -0.03359 0.06811 D89 -1.17198 0.00097 0.00000 0.04009 0.03976 -1.13221 D90 1.62787 0.00024 0.00000 0.01870 0.01856 1.64643 D91 -2.20125 -0.00090 0.00000 -0.05851 -0.05830 -2.25955 D92 -1.81416 -0.00102 0.00000 -0.06829 -0.06767 -1.88183 D93 -3.08784 0.00009 0.00000 0.00570 0.00568 -3.08216 D94 -0.28799 -0.00063 0.00000 -0.01569 -0.01553 -0.30352 D95 1.44230 0.00044 0.00000 0.00389 0.00377 1.44607 D96 1.82939 0.00032 0.00000 -0.00589 -0.00561 1.82378 D97 0.55571 0.00143 0.00000 0.06810 0.06775 0.62345 D98 -2.92763 0.00071 0.00000 0.04671 0.04654 -2.88109 D99 0.58660 -0.00047 0.00000 -0.04364 -0.04456 0.54204 D100 2.31981 0.00087 0.00000 0.04548 0.04508 2.36489 D101 -1.27039 -0.00051 0.00000 -0.03907 -0.03906 -1.30945 D102 0.25520 -0.00049 0.00000 -0.04950 -0.04999 0.20521 D103 1.98840 0.00085 0.00000 0.03962 0.03966 2.02806 D104 -1.60180 -0.00053 0.00000 -0.04493 -0.04449 -1.64628 D105 1.39312 -0.00131 0.00000 -0.08552 -0.08621 1.30691 D106 3.12633 0.00003 0.00000 0.00360 0.00343 3.12976 D107 -0.46387 -0.00135 0.00000 -0.08095 -0.08071 -0.54458 D108 -1.41058 -0.00058 0.00000 -0.06301 -0.06376 -1.47434 D109 0.32262 0.00076 0.00000 0.02610 0.02589 0.34851 D110 3.01561 -0.00062 0.00000 -0.05845 -0.05825 2.95735 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.119650 0.001800 NO RMS Displacement 0.016088 0.001200 NO Predicted change in Energy=-2.186891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221626 0.648837 0.065368 2 6 0 -1.481679 0.166626 -0.251609 3 1 0 0.640630 0.017103 -0.048398 4 1 0 -0.021274 1.696136 -0.065683 5 6 0 -2.600949 0.976463 -0.103090 6 1 0 -1.620370 -0.898774 -0.303049 7 1 0 -3.573890 0.563278 -0.302802 8 1 0 -2.516476 2.026385 -0.314622 9 6 0 -2.704405 1.213745 1.920734 10 6 0 -1.407808 1.603495 2.230154 11 1 0 -3.492506 1.943830 1.978400 12 1 0 -3.014834 0.208630 2.138832 13 6 0 -0.355001 0.710596 2.099928 14 1 0 -1.175597 2.655156 2.239637 15 1 0 0.645571 1.028765 2.332499 16 1 0 -0.536818 -0.336647 2.258717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385906 0.000000 3 H 1.074949 2.137252 0.000000 4 H 1.074315 2.122911 1.804874 0.000000 5 C 2.407674 1.389481 3.381006 2.678442 0.000000 6 H 2.118328 1.075620 2.452712 3.057287 2.125566 7 H 3.373506 2.130094 4.257371 3.736398 1.075742 8 H 2.703400 2.129197 3.751721 2.529243 1.074345 9 C 3.150508 2.703810 4.061859 3.373091 2.040311 10 C 2.646639 2.868658 3.450296 2.683641 2.694584 11 H 4.004417 3.489243 4.990291 4.035973 2.462372 12 H 3.506429 2.840164 4.264162 4.004242 2.405635 13 C 2.039862 2.663650 2.467291 2.402610 3.157254 14 H 3.108508 3.534512 3.936129 2.750760 3.215277 15 H 2.456880 3.456311 2.586920 2.577080 4.058906 16 H 2.425140 2.729062 2.614250 3.130627 3.400445 6 7 8 9 10 6 H 0.000000 7 H 2.440048 0.000000 8 H 3.059362 1.805255 0.000000 9 C 3.253165 2.474515 2.385900 0.000000 10 C 3.567023 3.491394 2.807823 1.388816 0.000000 11 H 4.097597 2.667664 2.493471 1.075850 2.127245 12 H 3.022194 2.529801 3.093869 1.074332 2.129911 13 C 3.156823 4.019460 3.497617 2.409350 1.386589 14 H 4.392436 4.073298 2.952549 2.125234 1.077034 15 H 3.974419 4.996533 4.242763 3.380252 2.134749 16 H 2.837731 4.073702 4.015600 2.686333 2.126874 11 12 13 14 15 11 H 0.000000 12 H 1.806884 0.000000 13 C 3.373362 2.707063 0.000000 14 H 2.437682 3.062424 2.115233 0.000000 15 H 4.252812 3.756154 1.075391 2.443445 0.000000 16 H 3.743694 2.540131 1.074705 3.059296 1.807716 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934551 1.222736 -0.299930 2 6 0 1.408731 0.059203 0.284945 3 1 0 1.227365 2.179972 0.091830 4 1 0 0.724909 1.222963 -1.353591 5 6 0 1.031059 -1.181462 -0.213827 6 1 0 1.796181 0.114961 1.286809 7 1 0 1.367359 -2.070483 0.289923 8 1 0 0.898896 -1.299017 -1.273512 9 6 0 -0.962143 -1.238911 0.218277 10 6 0 -1.400584 -0.022952 -0.289684 11 1 0 -1.234030 -2.143657 -0.296471 12 1 0 -0.846545 -1.351196 1.280453 13 6 0 -1.012926 1.168357 0.304565 14 1 0 -1.745467 0.013846 -1.309342 15 1 0 -1.350872 2.103261 -0.105572 16 1 0 -0.829929 1.187525 1.363401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906041 4.0183639 2.4760194 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 231.7133050921 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) = -231.618465946 A.U. after 13 cycles Convg = 0.2270D-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 0.000066391 -0.000959690 0.002313909 2 6 -0.000929030 0.000490105 -0.002304877 3 1 -0.000207226 -0.000792386 -0.000338023 4 1 0.000962309 -0.000810410 -0.001372105 5 6 0.000619014 -0.000060099 0.002685995 6 1 -0.000304625 0.000053692 -0.000345517 7 1 -0.000067443 0.000527018 -0.000443898 8 1 0.000002521 -0.000521398 -0.000943364 9 6 0.000723461 0.000825520 -0.002638923 10 6 -0.000310309 -0.000597179 0.002540290 11 1 -0.000525595 -0.000834970 0.000704368 12 1 0.000204353 0.000329375 0.000278795 13 6 0.000222408 0.002161555 -0.002746263 14 1 -0.001030123 -0.000681654 0.001483255 15 1 -0.000159200 0.000155704 0.000538510 16 1 0.000733093 0.000714816 0.000587847 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746263 RMS 0.001126378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000832164 RMS 0.000202127 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02636 0.00253 0.00464 0.00612 0.00766 Eigenvalues --- 0.00817 0.00919 0.01002 0.01067 0.01114 Eigenvalues --- 0.01136 0.01180 0.01208 0.01232 0.01399 Eigenvalues --- 0.01532 0.01734 0.01915 0.02180 0.02667 Eigenvalues --- 0.03221 0.03534 0.03750 0.04755 0.05576 Eigenvalues --- 0.05735 0.05966 0.06917 0.16822 0.21329 Eigenvalues --- 0.23420 0.25324 0.25591 0.26354 0.27230 Eigenvalues --- 0.28564 0.30936 0.31048 0.31507 0.32739 Eigenvalues --- 0.33368 0.39085 Eigenvectors required to have negative eigenvalues: R21 R5 R8 R25 R23 1 -0.30811 0.29562 0.18768 -0.18572 -0.17843 R18 R16 R7 R24 D94 1 0.17177 0.16913 0.14496 -0.14357 -0.13836 RFO step: Lambda0=1.399464981D-07 Lambda=-1.06996071D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01900315 RMS(Int)= 0.00055508 Iteration 2 RMS(Cart)= 0.00025618 RMS(Int)= 0.00034481 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00034481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61898 0.00024 0.00000 0.00598 0.00673 2.62571 R2 2.03136 0.00015 0.00000 0.00024 0.00019 2.03155 R3 2.03016 -0.00007 0.00000 0.00091 0.00122 2.03138 R4 5.00142 0.00022 0.00000 0.03325 0.03285 5.03428 R5 3.85478 -0.00027 0.00000 -0.03915 -0.03916 3.81562 R6 5.87423 0.00024 0.00000 0.11249 0.11143 5.98566 R7 4.64283 0.00002 0.00000 -0.00101 -0.00103 4.64180 R8 4.58285 -0.00042 0.00000 -0.04914 -0.04904 4.53381 R9 2.62574 -0.00014 0.00000 0.00164 0.00205 2.62779 R10 2.03263 0.00000 0.00000 0.00048 0.00048 2.03310 R11 5.10946 -0.00007 0.00000 -0.02544 -0.02535 5.08411 R12 5.42098 0.00035 0.00000 0.02227 0.02226 5.44324 R13 5.36713 -0.00015 0.00000 -0.05558 -0.05562 5.31152 R14 5.03357 0.00013 0.00000 0.00803 0.00712 5.04069 R15 5.15718 0.00020 0.00000 0.04105 0.04080 5.19798 R16 4.66250 0.00013 0.00000 -0.01598 -0.01532 4.64719 R17 5.07135 0.00068 0.00000 0.10602 0.10575 5.17710 R18 4.54027 -0.00019 0.00000 -0.01672 -0.01665 4.52363 R19 2.03286 0.00000 0.00000 0.00097 0.00106 2.03391 R20 2.03022 -0.00032 0.00000 0.00129 0.00153 2.03175 R21 3.85563 -0.00024 0.00000 -0.02995 -0.02989 3.82574 R22 5.09203 0.00000 0.00000 -0.01098 -0.01125 5.08078 R23 4.65321 0.00001 0.00000 -0.00951 -0.00921 4.64400 R24 4.54599 -0.00025 0.00000 -0.02307 -0.02289 4.52310 R25 4.67616 -0.00008 0.00000 -0.02710 -0.02697 4.64919 R26 4.50870 -0.00006 0.00000 0.01037 0.01036 4.51906 R27 5.30602 0.00025 0.00000 -0.00226 -0.00243 5.30359 R28 2.62448 -0.00018 0.00000 0.00222 0.00276 2.62724 R29 2.03306 -0.00011 0.00000 0.00078 0.00078 2.03384 R30 2.03019 -0.00021 0.00000 0.00083 0.00096 2.03115 R31 2.62027 -0.00028 0.00000 0.00525 0.00623 2.62651 R32 2.03530 -0.00083 0.00000 0.00048 0.00128 2.03658 R33 2.03219 -0.00002 0.00000 0.00018 0.00048 2.03268 R34 2.03090 -0.00013 0.00000 -0.00050 -0.00042 2.03048 A1 2.09510 -0.00004 0.00000 -0.00885 -0.00873 2.08637 A2 2.07242 -0.00001 0.00000 -0.00329 -0.00364 2.06878 A3 1.67652 -0.00012 0.00000 -0.01720 -0.01687 1.65964 A4 2.19663 0.00009 0.00000 0.01891 0.01778 2.21441 A5 1.99370 -0.00012 0.00000 -0.00928 -0.00986 1.98384 A6 2.28903 0.00006 0.00000 0.00823 0.00779 2.29682 A7 2.34550 0.00010 0.00000 0.01986 0.01893 2.36443 A8 1.47607 0.00019 0.00000 0.02641 0.02668 1.50275 A9 1.53194 0.00006 0.00000 -0.01211 -0.01157 1.52038 A10 1.06255 0.00044 0.00000 0.04889 0.04906 1.11162 A11 1.46660 0.00001 0.00000 -0.00778 -0.00726 1.45934 A12 2.13023 0.00007 0.00000 0.01550 0.01467 2.14491 A13 0.86011 -0.00008 0.00000 -0.00390 -0.00373 0.85639 A14 0.86132 -0.00010 0.00000 -0.00077 -0.00069 0.86063 A15 0.74181 -0.00029 0.00000 -0.02075 -0.02069 0.72112 A16 0.88030 -0.00015 0.00000 -0.01491 -0.01448 0.86581 A17 1.14811 -0.00028 0.00000 -0.01461 -0.01453 1.13358 A18 0.75852 -0.00005 0.00000 0.00107 0.00090 0.75941 A19 2.10035 -0.00006 0.00000 0.00155 0.00116 2.10150 A20 2.06326 0.00001 0.00000 -0.00127 -0.00112 2.06215 A21 1.66358 -0.00010 0.00000 0.00545 0.00508 1.66866 A22 1.86831 -0.00018 0.00000 -0.00305 -0.00357 1.86474 A23 2.06979 -0.00001 0.00000 -0.00521 -0.00516 2.06463 A24 1.69848 -0.00019 0.00000 -0.01104 -0.01137 1.68711 A25 1.86299 -0.00015 0.00000 -0.00019 -0.00077 1.86222 A26 1.94304 -0.00001 0.00000 -0.01663 -0.01661 1.92643 A27 2.14221 -0.00003 0.00000 -0.00367 -0.00379 2.13842 A28 1.55609 0.00003 0.00000 -0.02061 -0.02048 1.53561 A29 1.87448 0.00015 0.00000 0.01851 0.01850 1.89298 A30 1.47663 0.00019 0.00000 0.01937 0.01959 1.49622 A31 0.93091 -0.00008 0.00000 0.00319 0.00329 0.93421 A32 1.03439 -0.00007 0.00000 0.00242 0.00254 1.03693 A33 0.76462 -0.00012 0.00000 0.00213 0.00217 0.76678 A34 0.77798 -0.00014 0.00000 -0.00528 -0.00505 0.77292 A35 1.02661 -0.00008 0.00000 0.00788 0.00794 1.03455 A36 0.94644 -0.00004 0.00000 0.00702 0.00711 0.95356 A37 2.07698 -0.00007 0.00000 -0.00244 -0.00253 2.07445 A38 2.07739 -0.00005 0.00000 -0.00071 -0.00070 2.07669 A39 2.22810 0.00009 0.00000 0.00282 0.00213 2.23023 A40 1.99316 -0.00009 0.00000 -0.00768 -0.00773 1.98544 A41 2.27919 0.00003 0.00000 0.00297 0.00281 2.28199 A42 1.55115 0.00001 0.00000 -0.01564 -0.01532 1.53583 A43 1.46542 0.00014 0.00000 0.00968 0.00986 1.47527 A44 1.38063 0.00027 0.00000 0.03228 0.03232 1.41295 A45 2.10476 0.00017 0.00000 0.02687 0.02672 2.13147 A46 0.84590 -0.00004 0.00000 0.00275 0.00274 0.84864 A47 0.85460 -0.00010 0.00000 0.00271 0.00292 0.85752 A48 0.76021 -0.00008 0.00000 0.00091 0.00094 0.76115 A49 0.84350 -0.00003 0.00000 0.00467 0.00475 0.84825 A50 0.85468 -0.00009 0.00000 0.00286 0.00295 0.85763 A51 2.26159 0.00015 0.00000 0.01693 0.01669 2.27827 A52 0.76024 -0.00008 0.00000 0.00029 0.00028 0.76052 A53 2.21681 0.00017 0.00000 0.01179 0.01122 2.22803 A54 1.53994 0.00007 0.00000 -0.00698 -0.00661 1.53333 A55 1.40499 0.00010 0.00000 0.01145 0.01163 1.41663 A56 1.44726 0.00028 0.00000 0.02364 0.02381 1.47107 A57 2.13130 -0.00002 0.00000 0.00372 0.00343 2.13473 A58 2.07318 0.00006 0.00000 0.00085 0.00035 2.07352 A59 2.07955 -0.00015 0.00000 -0.00307 -0.00290 2.07665 A60 1.99582 -0.00013 0.00000 -0.00833 -0.00811 1.98771 A61 0.93510 -0.00002 0.00000 -0.00015 -0.00002 0.93508 A62 1.03559 -0.00008 0.00000 0.00077 0.00090 1.03649 A63 1.70618 -0.00012 0.00000 -0.01772 -0.01773 1.68844 A64 0.78198 -0.00005 0.00000 -0.00833 -0.00825 0.77374 A65 0.76871 -0.00014 0.00000 -0.00129 -0.00117 0.76754 A66 2.09700 0.00022 0.00000 0.03168 0.03157 2.12857 A67 1.04261 -0.00004 0.00000 -0.00419 -0.00413 1.03848 A68 0.95630 -0.00004 0.00000 -0.00098 -0.00090 0.95541 A69 1.87700 -0.00014 0.00000 -0.01174 -0.01216 1.86484 A70 1.43279 0.00035 0.00000 0.05376 0.05380 1.48659 A71 1.67602 -0.00010 0.00000 -0.00406 -0.00482 1.67120 A72 1.90743 0.00013 0.00000 0.01122 0.01123 1.91866 A73 1.88774 -0.00025 0.00000 -0.01819 -0.01894 1.86880 A74 1.51682 0.00020 0.00000 0.00990 0.01033 1.52715 A75 2.10275 0.00006 0.00000 -0.00022 -0.00110 2.10166 A76 2.06834 -0.00013 0.00000 -0.00420 -0.00400 2.06434 A77 2.05546 0.00003 0.00000 0.00465 0.00523 2.06069 A78 0.85607 0.00004 0.00000 -0.00069 -0.00049 0.85558 A79 0.85897 0.00003 0.00000 0.00078 0.00099 0.85996 A80 2.27169 0.00020 0.00000 0.02048 0.02014 2.29183 A81 0.75891 -0.00001 0.00000 0.00066 0.00049 0.75939 A82 2.17629 0.00034 0.00000 0.03441 0.03336 2.20965 A83 1.46662 0.00017 0.00000 0.03339 0.03335 1.49997 A84 1.49375 -0.00015 0.00000 -0.02762 -0.02726 1.46649 A85 1.51510 0.00010 0.00000 -0.00025 0.00022 1.51532 A86 2.16083 -0.00006 0.00000 -0.00715 -0.00794 2.15289 A87 2.08934 0.00004 0.00000 -0.00522 -0.00564 2.08371 A88 2.07735 -0.00007 0.00000 -0.00617 -0.00621 2.07115 A89 1.99737 -0.00019 0.00000 -0.01182 -0.01244 1.98493 D1 3.13819 -0.00009 0.00000 -0.01173 -0.01212 3.12606 D2 0.33489 0.00012 0.00000 0.00548 0.00531 0.34020 D3 2.38872 0.00005 0.00000 -0.01137 -0.01170 2.37702 D4 2.05329 0.00005 0.00000 -0.02154 -0.02170 2.03159 D5 -0.54315 -0.00048 0.00000 -0.05813 -0.05821 -0.60136 D6 2.93674 -0.00026 0.00000 -0.04092 -0.04078 2.89596 D7 -1.29261 -0.00033 0.00000 -0.05777 -0.05779 -1.35040 D8 -1.62804 -0.00033 0.00000 -0.06794 -0.06779 -1.69583 D9 0.50412 -0.00004 0.00000 -0.01076 -0.01047 0.49364 D10 -2.29918 0.00018 0.00000 0.00644 0.00695 -2.29222 D11 -0.24534 0.00011 0.00000 -0.01041 -0.01005 -0.25540 D12 -0.58078 0.00010 0.00000 -0.02057 -0.02005 -0.60083 D13 1.28032 -0.00042 0.00000 -0.05806 -0.05863 1.22170 D14 -1.52297 -0.00020 0.00000 -0.04085 -0.04120 -1.56417 D15 0.53086 -0.00027 0.00000 -0.05771 -0.05821 0.47265 D16 0.19543 -0.00027 0.00000 -0.06787 -0.06821 0.12722 D17 -2.59464 0.00008 0.00000 0.01790 0.01791 -2.57672 D18 -3.04953 0.00014 0.00000 0.01756 0.01753 -3.03200 D19 -2.25498 0.00004 0.00000 0.04186 0.04152 -2.21346 D20 -3.00252 -0.00019 0.00000 -0.04736 -0.04709 -3.04961 D21 2.82577 -0.00013 0.00000 -0.04771 -0.04747 2.77829 D22 -2.66287 -0.00023 0.00000 -0.02340 -0.02348 -2.68635 D23 -1.98240 -0.00017 0.00000 -0.04362 -0.04371 -2.02611 D24 -2.43730 -0.00011 0.00000 -0.04397 -0.04409 -2.48139 D25 -1.64275 -0.00021 0.00000 -0.01967 -0.02010 -1.66285 D26 -3.08246 0.00003 0.00000 -0.00259 -0.00235 -3.08481 D27 0.62592 0.00046 0.00000 0.02046 0.02054 0.64646 D28 -1.10071 0.00006 0.00000 -0.02721 -0.02710 -1.12781 D29 -0.28041 -0.00019 0.00000 -0.01910 -0.01903 -0.29944 D30 -2.85522 0.00024 0.00000 0.00394 0.00386 -2.85136 D31 1.70134 -0.00016 0.00000 -0.04372 -0.04378 1.65756 D32 -2.27732 -0.00024 0.00000 -0.03209 -0.03182 -2.30913 D33 1.43106 0.00019 0.00000 -0.00905 -0.00893 1.42213 D34 -0.29556 -0.00021 0.00000 -0.05672 -0.05657 -0.35214 D35 -1.90334 -0.00032 0.00000 -0.04024 -0.04009 -1.94343 D36 1.80503 0.00011 0.00000 -0.01719 -0.01720 1.78783 D37 0.07841 -0.00029 0.00000 -0.06486 -0.06484 0.01357 D38 2.71806 0.00008 0.00000 0.00034 0.00018 2.71824 D39 1.68418 0.00013 0.00000 0.00367 0.00359 1.68777 D40 2.05702 0.00034 0.00000 0.05102 0.05111 2.10813 D41 -1.41665 0.00004 0.00000 -0.00430 -0.00445 -1.42110 D42 -2.45052 0.00008 0.00000 -0.00098 -0.00105 -2.45157 D43 -2.07768 0.00029 0.00000 0.04637 0.04647 -2.03121 D44 -3.09722 -0.00014 0.00000 -0.04081 -0.04066 -3.13788 D45 2.15209 -0.00010 0.00000 -0.03748 -0.03725 2.11484 D46 2.52492 0.00012 0.00000 0.00986 0.01027 2.53519 D47 -2.63032 -0.00017 0.00000 -0.04453 -0.04439 -2.67471 D48 2.61899 -0.00013 0.00000 -0.04120 -0.04098 2.57801 D49 2.99183 0.00008 0.00000 0.00614 0.00653 2.99836 D50 2.41648 -0.00003 0.00000 0.00229 0.00219 2.41867 D51 -2.43214 0.00006 0.00000 0.00931 0.00921 -2.42294 D52 3.04215 0.00028 0.00000 0.05171 0.05197 3.09412 D53 -3.06504 -0.00014 0.00000 -0.03530 -0.03529 -3.10033 D54 -1.63048 -0.00005 0.00000 -0.02828 -0.02827 -1.65875 D55 -2.43937 0.00018 0.00000 0.01412 0.01449 -2.42488 D56 1.79300 -0.00029 0.00000 -0.05006 -0.05001 1.74300 D57 -3.05562 -0.00020 0.00000 -0.04304 -0.04299 -3.09861 D58 2.41867 0.00002 0.00000 -0.00064 -0.00022 2.41845 D59 -2.66430 -0.00013 0.00000 -0.02139 -0.02141 -2.68571 D60 -1.64054 -0.00018 0.00000 -0.02051 -0.02098 -1.66152 D61 -2.24261 -0.00003 0.00000 0.03447 0.03418 -2.20843 D62 1.47070 -0.00009 0.00000 -0.01718 -0.01698 1.45372 D63 2.49446 -0.00014 0.00000 -0.01630 -0.01654 2.47791 D64 1.89239 0.00001 0.00000 0.03868 0.03861 1.93100 D65 -2.99738 -0.00021 0.00000 -0.05035 -0.05000 -3.04738 D66 -1.97362 -0.00026 0.00000 -0.04947 -0.04957 -2.02319 D67 -2.57569 -0.00011 0.00000 0.00551 0.00559 -2.57010 D68 2.83233 -0.00019 0.00000 -0.05212 -0.05177 2.78056 D69 -2.42710 -0.00024 0.00000 -0.05124 -0.05133 -2.47843 D70 -3.02917 -0.00009 0.00000 0.00374 0.00383 -3.02534 D71 -0.83189 -0.00018 0.00000 -0.03333 -0.03335 -0.86524 D72 0.83855 0.00013 0.00000 0.02721 0.02705 0.86560 D73 2.53271 0.00005 0.00000 0.00391 0.00409 2.53681 D74 3.00277 0.00000 0.00000 -0.00161 -0.00155 3.00122 D75 2.05808 0.00031 0.00000 0.05047 0.05020 2.10829 D76 -2.09179 0.00034 0.00000 0.05758 0.05762 -2.03417 D77 -3.09609 -0.00010 0.00000 -0.04188 -0.04176 -3.13785 D78 -2.62603 -0.00015 0.00000 -0.04740 -0.04741 -2.67344 D79 2.71247 0.00016 0.00000 0.00468 0.00435 2.71681 D80 -1.43740 0.00019 0.00000 0.01180 0.01176 -1.42564 D81 2.15439 -0.00006 0.00000 -0.04045 -0.04029 2.11411 D82 2.62445 -0.00011 0.00000 -0.04597 -0.04593 2.57852 D83 1.67976 0.00020 0.00000 0.00611 0.00582 1.68558 D84 -2.47011 0.00023 0.00000 0.01323 0.01324 -2.45687 D85 -1.95914 -0.00017 0.00000 -0.03250 -0.03251 -1.99166 D86 1.96189 0.00007 0.00000 0.02956 0.02948 1.99138 D87 -0.30960 -0.00001 0.00000 -0.04560 -0.04580 -0.35540 D88 0.06811 -0.00007 0.00000 -0.05648 -0.05662 0.01149 D89 -1.13221 0.00033 0.00000 -0.00232 -0.00247 -1.13468 D90 1.64643 0.00023 0.00000 -0.00067 -0.00098 1.64545 D91 -2.25955 -0.00034 0.00000 -0.04625 -0.04600 -2.30554 D92 -1.88183 -0.00040 0.00000 -0.05713 -0.05682 -1.93866 D93 -3.08216 0.00001 0.00000 -0.00297 -0.00267 -3.08483 D94 -0.30352 -0.00010 0.00000 -0.00132 -0.00118 -0.30470 D95 1.44607 0.00012 0.00000 -0.02346 -0.02347 1.42260 D96 1.82378 0.00006 0.00000 -0.03433 -0.03429 1.78949 D97 0.62345 0.00046 0.00000 0.01982 0.01986 0.64332 D98 -2.88109 0.00036 0.00000 0.02148 0.02135 -2.85974 D99 0.54204 -0.00031 0.00000 -0.06451 -0.06557 0.47647 D100 2.36489 0.00023 0.00000 0.00543 0.00510 2.36999 D101 -1.30945 -0.00030 0.00000 -0.04595 -0.04613 -1.35558 D102 0.20521 -0.00030 0.00000 -0.07364 -0.07427 0.13094 D103 2.02806 0.00024 0.00000 -0.00370 -0.00360 2.02445 D104 -1.64628 -0.00029 0.00000 -0.05509 -0.05483 -1.70111 D105 1.30691 -0.00055 0.00000 -0.07713 -0.07820 1.22871 D106 3.12976 -0.00001 0.00000 -0.00719 -0.00753 3.12223 D107 -0.54458 -0.00053 0.00000 -0.05858 -0.05876 -0.60334 D108 -1.47434 -0.00041 0.00000 -0.07699 -0.07781 -1.55216 D109 0.34851 0.00012 0.00000 -0.00705 -0.00715 0.34136 D110 2.95735 -0.00040 0.00000 -0.05844 -0.05837 2.89898 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.096339 0.001800 NO RMS Displacement 0.018990 0.001200 NO Predicted change in Energy=-6.485713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219510 0.622844 0.073127 2 6 0 -1.490637 0.167685 -0.255033 3 1 0 0.624133 -0.033878 -0.039630 4 1 0 0.014343 1.658487 -0.095098 5 6 0 -2.596825 0.995689 -0.098736 6 1 0 -1.652010 -0.894816 -0.305570 7 1 0 -3.575411 0.600626 -0.310198 8 1 0 -2.497259 2.044346 -0.314060 9 6 0 -2.706453 1.197790 1.912662 10 6 0 -1.418309 1.606146 2.239466 11 1 0 -3.511342 1.907866 1.991930 12 1 0 -2.998891 0.183824 2.116703 13 6 0 -0.344329 0.737507 2.085137 14 1 0 -1.213333 2.663305 2.282590 15 1 0 0.647635 1.076581 2.326071 16 1 0 -0.498834 -0.310376 2.265658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389468 0.000000 3 H 1.075050 2.135247 0.000000 4 H 1.074962 2.124391 1.799727 0.000000 5 C 2.412504 1.390565 3.382022 2.693977 0.000000 6 H 2.121027 1.075873 2.448013 3.056204 2.123549 7 H 3.377796 2.129968 4.255817 3.748556 1.076301 8 H 2.712697 2.130406 3.759976 2.550486 1.075156 9 C 3.146321 2.690395 4.052315 3.412634 2.024496 10 C 2.664025 2.880439 3.472107 2.739603 2.688633 11 H 4.021100 3.487165 4.999976 4.104672 2.457497 12 H 3.477629 2.810734 4.221786 4.018243 2.393523 13 C 2.019137 2.667418 2.459185 2.393800 3.147968 14 H 3.167474 3.569951 4.005469 2.858365 3.219582 15 H 2.456334 3.472809 2.613468 2.569384 4.051266 16 H 2.399191 2.750655 2.579121 3.116560 3.420195 6 7 8 9 10 6 H 0.000000 7 H 2.436358 0.000000 8 H 3.058299 1.801875 0.000000 9 C 3.226670 2.460244 2.391382 0.000000 10 C 3.575840 3.487829 2.806537 1.390277 0.000000 11 H 4.073161 2.648165 2.522812 1.076261 2.129107 12 H 2.974047 2.529021 3.101900 1.074840 2.129862 13 C 3.176474 4.024458 3.478374 2.412724 1.389887 14 H 4.421677 4.068981 2.962122 2.124615 1.077710 15 H 4.012519 5.001057 4.218676 3.381642 2.134494 16 H 2.877950 4.114643 4.024099 2.696804 2.125836 11 12 13 14 15 11 H 0.000000 12 H 1.802913 0.000000 13 C 3.377632 2.711874 0.000000 14 H 2.436394 3.059994 2.121993 0.000000 15 H 4.254383 3.760054 1.075645 2.445973 0.000000 16 H 3.751097 2.552784 1.074485 3.058362 1.800470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959325 1.210740 -0.277413 2 6 0 1.413694 0.021147 0.278501 3 1 0 1.281118 2.147764 0.139920 4 1 0 0.783607 1.248073 -1.337259 5 6 0 0.994485 -1.201139 -0.235260 6 1 0 1.805278 0.045951 1.280274 7 1 0 1.319798 -2.106522 0.247312 8 1 0 0.858733 -1.300990 -1.297127 9 6 0 -0.974203 -1.217566 0.236526 10 6 0 -1.412080 -0.003124 -0.279482 11 1 0 -1.281491 -2.127993 -0.248278 12 1 0 -0.839556 -1.314005 1.298529 13 6 0 -0.981658 1.194778 0.278687 14 1 0 -1.794798 0.015381 -1.286778 15 1 0 -1.316677 2.124990 -0.144965 16 1 0 -0.813385 1.238324 1.339020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877319 4.0299536 2.4712679 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 231.6777594668 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) = -231.619149568 A.U. after 12 cycles Convg = 0.3251D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366396 0.001463358 0.000259433 2 6 -0.001105870 0.000485101 0.000357921 3 1 -0.000052032 -0.001097836 0.000260847 4 1 0.000295651 -0.000547490 -0.000175512 5 6 0.000902342 -0.000136569 -0.000503379 6 1 -0.000117046 0.000057359 -0.000110796 7 1 0.000173710 0.000206720 -0.000145594 8 1 0.000300432 -0.000656623 0.000404668 9 6 0.000853380 0.000279063 0.000382847 10 6 -0.000538694 0.000574008 -0.000432782 11 1 -0.000068074 -0.000421224 0.000260756 12 1 0.000387059 0.000347571 -0.000283093 13 6 -0.000462819 -0.000012678 -0.000421791 14 1 -0.000464305 -0.001310222 0.000293230 15 1 0.000022541 0.000671138 -0.000204953 16 1 0.000240121 0.000098323 0.000058199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463358 RMS 0.000517461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000970143 RMS 0.000149875 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02632 0.00191 0.00464 0.00609 0.00758 Eigenvalues --- 0.00814 0.00917 0.01005 0.01071 0.01113 Eigenvalues --- 0.01132 0.01176 0.01206 0.01229 0.01399 Eigenvalues --- 0.01540 0.01727 0.01911 0.02169 0.02662 Eigenvalues --- 0.03210 0.03508 0.03735 0.04733 0.05530 Eigenvalues --- 0.05688 0.05918 0.06820 0.16730 0.21243 Eigenvalues --- 0.23362 0.25150 0.25512 0.26317 0.27131 Eigenvalues --- 0.28460 0.30886 0.30948 0.31342 0.32549 Eigenvalues --- 0.33256 0.39084 Eigenvectors required to have negative eigenvalues: R21 R5 R8 R25 R23 1 -0.30694 0.29888 0.19133 -0.18374 -0.17800 R18 R16 R7 R24 D94 1 0.17481 0.17008 0.14556 -0.14149 -0.13706 RFO step: Lambda0=5.635453712D-06 Lambda=-2.61656245D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01410265 RMS(Int)= 0.00028450 Iteration 2 RMS(Cart)= 0.00014175 RMS(Int)= 0.00016051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62571 -0.00007 0.00000 0.00029 0.00072 2.62643 R2 2.03155 0.00042 0.00000 0.00085 0.00088 2.03243 R3 2.03138 -0.00022 0.00000 -0.00065 -0.00055 2.03083 R4 5.03428 -0.00004 0.00000 0.01768 0.01755 5.05183 R5 3.81562 -0.00006 0.00000 -0.00285 -0.00291 3.81271 R6 5.98566 -0.00044 0.00000 0.04760 0.04732 6.03298 R7 4.64180 -0.00001 0.00000 -0.00309 -0.00307 4.63873 R8 4.53381 -0.00008 0.00000 -0.01060 -0.01051 4.52330 R9 2.62779 -0.00071 0.00000 -0.00109 -0.00084 2.62694 R10 2.03310 -0.00003 0.00000 0.00009 0.00009 2.03319 R11 5.08411 -0.00019 0.00000 -0.02126 -0.02139 5.06272 R12 5.44324 -0.00001 0.00000 -0.00267 -0.00267 5.44057 R13 5.31152 -0.00034 0.00000 -0.04992 -0.04999 5.26153 R14 5.04069 -0.00011 0.00000 0.00888 0.00854 5.04922 R15 5.19798 0.00001 0.00000 0.03543 0.03529 5.23327 R16 4.64719 0.00013 0.00000 -0.00880 -0.00856 4.63862 R17 5.17710 0.00012 0.00000 0.05880 0.05868 5.23578 R18 4.52363 -0.00014 0.00000 -0.00062 -0.00053 4.52310 R19 2.03391 -0.00022 0.00000 -0.00002 0.00006 2.03397 R20 2.03175 -0.00045 0.00000 -0.00136 -0.00132 2.03043 R21 3.82574 0.00025 0.00000 -0.00880 -0.00881 3.81693 R22 5.08078 -0.00018 0.00000 -0.01612 -0.01635 5.06444 R23 4.64400 0.00017 0.00000 -0.00050 -0.00038 4.64361 R24 4.52310 -0.00004 0.00000 -0.00548 -0.00536 4.51774 R25 4.64919 0.00013 0.00000 -0.00695 -0.00691 4.64228 R26 4.51906 -0.00008 0.00000 0.00108 0.00117 4.52023 R27 5.30359 -0.00035 0.00000 -0.03681 -0.03694 5.26665 R28 2.62724 -0.00068 0.00000 -0.00023 0.00008 2.62732 R29 2.03384 -0.00025 0.00000 -0.00004 0.00000 2.03384 R30 2.03115 -0.00032 0.00000 -0.00078 -0.00074 2.03041 R31 2.62651 -0.00020 0.00000 -0.00052 -0.00015 2.62636 R32 2.03658 -0.00097 0.00000 -0.00303 -0.00284 2.03373 R33 2.03268 0.00016 0.00000 -0.00004 0.00010 2.03277 R34 2.03048 -0.00002 0.00000 0.00018 0.00020 2.03069 A1 2.08637 -0.00012 0.00000 -0.00738 -0.00748 2.07889 A2 2.06878 0.00012 0.00000 0.00517 0.00526 2.07403 A3 1.65964 -0.00008 0.00000 -0.01553 -0.01545 1.64420 A4 2.21441 0.00004 0.00000 0.00630 0.00571 2.22012 A5 1.98384 0.00001 0.00000 0.00065 0.00068 1.98452 A6 2.29682 -0.00008 0.00000 -0.00702 -0.00734 2.28948 A7 2.36443 0.00000 0.00000 0.00668 0.00606 2.37049 A8 1.50275 0.00003 0.00000 0.01091 0.01132 1.51407 A9 1.52038 -0.00014 0.00000 -0.02182 -0.02157 1.49881 A10 1.11162 0.00025 0.00000 0.02658 0.02669 1.13831 A11 1.45934 -0.00008 0.00000 -0.01472 -0.01452 1.44482 A12 2.14491 0.00002 0.00000 0.00102 0.00051 2.14541 A13 0.85639 -0.00003 0.00000 -0.00296 -0.00286 0.85353 A14 0.86063 -0.00001 0.00000 -0.00078 -0.00067 0.85997 A15 0.72112 -0.00014 0.00000 -0.01011 -0.00994 0.71118 A16 0.86581 -0.00006 0.00000 -0.00872 -0.00853 0.85729 A17 1.13358 -0.00013 0.00000 -0.00763 -0.00749 1.12609 A18 0.75941 0.00003 0.00000 0.00076 0.00076 0.76017 A19 2.10150 -0.00009 0.00000 0.00149 0.00131 2.10281 A20 2.06215 0.00006 0.00000 0.00029 0.00036 2.06251 A21 1.66866 -0.00014 0.00000 0.00863 0.00850 1.67716 A22 1.86474 -0.00015 0.00000 0.00255 0.00230 1.86704 A23 2.06463 0.00004 0.00000 -0.00189 -0.00181 2.06282 A24 1.68711 -0.00007 0.00000 -0.00485 -0.00504 1.68207 A25 1.86222 0.00000 0.00000 0.00414 0.00382 1.86604 A26 1.92643 0.00000 0.00000 -0.01406 -0.01409 1.91234 A27 2.13842 -0.00002 0.00000 -0.00249 -0.00254 2.13587 A28 1.53561 0.00004 0.00000 -0.01708 -0.01703 1.51858 A29 1.89298 0.00004 0.00000 0.01061 0.01058 1.90356 A30 1.49622 0.00003 0.00000 0.01184 0.01196 1.50817 A31 0.93421 -0.00016 0.00000 0.00131 0.00140 0.93560 A32 1.03693 -0.00010 0.00000 0.00135 0.00143 1.03835 A33 0.76678 -0.00014 0.00000 0.00320 0.00326 0.77004 A34 0.77292 -0.00001 0.00000 -0.00160 -0.00151 0.77142 A35 1.03455 -0.00016 0.00000 0.00341 0.00347 1.03802 A36 0.95356 -0.00010 0.00000 0.00324 0.00331 0.95687 A37 2.07445 -0.00009 0.00000 0.00015 0.00011 2.07456 A38 2.07669 0.00005 0.00000 -0.00070 -0.00061 2.07609 A39 2.23023 -0.00004 0.00000 -0.00556 -0.00602 2.22421 A40 1.98544 0.00003 0.00000 0.00106 0.00105 1.98648 A41 2.28199 -0.00011 0.00000 0.00452 0.00437 2.28637 A42 1.53583 0.00005 0.00000 -0.01098 -0.01079 1.52504 A43 1.47527 0.00007 0.00000 0.01164 0.01175 1.48702 A44 1.41295 0.00004 0.00000 0.01741 0.01752 1.43047 A45 2.13147 -0.00010 0.00000 0.00924 0.00900 2.14047 A46 0.84864 -0.00019 0.00000 0.00219 0.00225 0.85089 A47 0.85752 -0.00016 0.00000 0.00179 0.00191 0.85944 A48 0.76115 -0.00013 0.00000 0.00005 0.00006 0.76121 A49 0.84825 -0.00020 0.00000 0.00273 0.00280 0.85105 A50 0.85763 -0.00019 0.00000 0.00186 0.00194 0.85958 A51 2.27827 -0.00008 0.00000 0.00938 0.00919 2.28746 A52 0.76052 -0.00013 0.00000 0.00058 0.00059 0.76111 A53 2.22803 -0.00004 0.00000 -0.00241 -0.00285 2.22519 A54 1.53333 0.00007 0.00000 -0.00784 -0.00762 1.52571 A55 1.41663 -0.00001 0.00000 0.01222 0.01237 1.42900 A56 1.47107 0.00014 0.00000 0.01680 0.01692 1.48800 A57 2.13473 -0.00015 0.00000 0.00420 0.00395 2.13868 A58 2.07352 -0.00004 0.00000 0.00143 0.00133 2.07485 A59 2.07665 0.00006 0.00000 -0.00133 -0.00123 2.07542 A60 1.98771 -0.00003 0.00000 -0.00104 -0.00098 1.98673 A61 0.93508 -0.00015 0.00000 0.00018 0.00027 0.93535 A62 1.03649 -0.00018 0.00000 0.00114 0.00122 1.03771 A63 1.68844 -0.00005 0.00000 -0.00698 -0.00709 1.68135 A64 0.77374 -0.00003 0.00000 -0.00242 -0.00237 0.77136 A65 0.76754 -0.00017 0.00000 0.00218 0.00224 0.76978 A66 2.12857 0.00006 0.00000 0.00916 0.00909 2.13765 A67 1.03848 -0.00012 0.00000 -0.00039 -0.00033 1.03815 A68 0.95541 -0.00011 0.00000 0.00133 0.00140 0.95681 A69 1.86484 -0.00002 0.00000 0.00073 0.00045 1.86529 A70 1.48659 0.00015 0.00000 0.02311 0.02319 1.50978 A71 1.67120 -0.00016 0.00000 0.00512 0.00485 1.67606 A72 1.91866 0.00004 0.00000 -0.00474 -0.00477 1.91389 A73 1.86880 -0.00021 0.00000 -0.00264 -0.00298 1.86583 A74 1.52715 0.00010 0.00000 -0.00680 -0.00669 1.52046 A75 2.10166 -0.00007 0.00000 0.00059 0.00032 2.10198 A76 2.06434 -0.00003 0.00000 -0.00113 -0.00108 2.06326 A77 2.06069 0.00011 0.00000 0.00207 0.00223 2.06292 A78 0.85558 0.00003 0.00000 -0.00205 -0.00198 0.85360 A79 0.85996 0.00000 0.00000 0.00031 0.00047 0.86043 A80 2.29183 -0.00003 0.00000 -0.00165 -0.00190 2.28993 A81 0.75939 0.00004 0.00000 0.00109 0.00109 0.76049 A82 2.20965 0.00017 0.00000 0.01237 0.01174 2.22140 A83 1.49997 0.00001 0.00000 0.01378 0.01409 1.51406 A84 1.46649 -0.00016 0.00000 -0.02210 -0.02194 1.44455 A85 1.51532 -0.00009 0.00000 -0.01631 -0.01614 1.49918 A86 2.15289 -0.00006 0.00000 -0.00679 -0.00724 2.14564 A87 2.08371 -0.00009 0.00000 -0.00410 -0.00414 2.07957 A88 2.07115 0.00010 0.00000 0.00241 0.00255 2.07369 A89 1.98493 -0.00003 0.00000 -0.00157 -0.00165 1.98328 D1 3.12606 -0.00010 0.00000 -0.01792 -0.01805 3.10801 D2 0.34020 -0.00010 0.00000 -0.01719 -0.01722 0.32298 D3 2.37702 -0.00017 0.00000 -0.02829 -0.02842 2.34860 D4 2.03159 -0.00012 0.00000 -0.03599 -0.03607 1.99552 D5 -0.60136 -0.00007 0.00000 -0.02055 -0.02062 -0.62198 D6 2.89596 -0.00008 0.00000 -0.01982 -0.01978 2.87618 D7 -1.35040 -0.00014 0.00000 -0.03092 -0.03099 -1.38139 D8 -1.69583 -0.00009 0.00000 -0.03862 -0.03863 -1.73447 D9 0.49364 0.00015 0.00000 0.00037 0.00041 0.49405 D10 -2.29222 0.00015 0.00000 0.00110 0.00125 -2.29098 D11 -0.25540 0.00008 0.00000 -0.01000 -0.00996 -0.26536 D12 -0.60083 0.00013 0.00000 -0.01770 -0.01760 -0.61843 D13 1.22170 -0.00005 0.00000 -0.03257 -0.03273 1.18896 D14 -1.56417 -0.00006 0.00000 -0.03184 -0.03190 -1.59607 D15 0.47265 -0.00012 0.00000 -0.04294 -0.04310 0.42955 D16 0.12722 -0.00007 0.00000 -0.05064 -0.05075 0.07647 D17 -2.57672 0.00020 0.00000 0.02136 0.02122 -2.55551 D18 -3.03200 0.00022 0.00000 0.01913 0.01899 -3.01301 D19 -2.21346 0.00024 0.00000 0.04355 0.04338 -2.17008 D20 -3.04961 -0.00009 0.00000 -0.03570 -0.03562 -3.08524 D21 2.77829 -0.00007 0.00000 -0.03793 -0.03784 2.74045 D22 -2.68635 -0.00006 0.00000 -0.01351 -0.01346 -2.69980 D23 -2.02611 -0.00004 0.00000 -0.03283 -0.03285 -2.05896 D24 -2.48139 -0.00002 0.00000 -0.03506 -0.03507 -2.51646 D25 -1.66285 0.00000 0.00000 -0.01064 -0.01068 -1.67353 D26 -3.08481 0.00000 0.00000 -0.01293 -0.01280 -3.09761 D27 0.64646 0.00001 0.00000 -0.01422 -0.01415 0.63230 D28 -1.12781 -0.00006 0.00000 -0.03494 -0.03477 -1.16258 D29 -0.29944 0.00001 0.00000 -0.01323 -0.01320 -0.31264 D30 -2.85136 0.00002 0.00000 -0.01451 -0.01456 -2.86592 D31 1.65756 -0.00005 0.00000 -0.03524 -0.03517 1.62239 D32 -2.30913 -0.00001 0.00000 -0.02208 -0.02191 -2.33104 D33 1.42213 0.00001 0.00000 -0.02336 -0.02326 1.39887 D34 -0.35214 -0.00007 0.00000 -0.04409 -0.04388 -0.39602 D35 -1.94343 -0.00005 0.00000 -0.02895 -0.02892 -1.97235 D36 1.78783 -0.00003 0.00000 -0.03024 -0.03028 1.75756 D37 0.01357 -0.00010 0.00000 -0.05096 -0.05089 -0.03733 D38 2.71824 0.00000 0.00000 -0.00905 -0.00906 2.70918 D39 1.68777 -0.00001 0.00000 -0.00762 -0.00757 1.68021 D40 2.10813 0.00012 0.00000 0.03332 0.03344 2.14156 D41 -1.42110 -0.00001 0.00000 -0.00937 -0.00944 -1.43054 D42 -2.45157 -0.00002 0.00000 -0.00794 -0.00795 -2.45951 D43 -2.03121 0.00011 0.00000 0.03300 0.03306 -1.99816 D44 -3.13788 -0.00001 0.00000 -0.03296 -0.03292 3.11238 D45 2.11484 -0.00002 0.00000 -0.03152 -0.03143 2.08341 D46 2.53519 0.00011 0.00000 0.00942 0.00958 2.54477 D47 -2.67471 0.00001 0.00000 -0.03603 -0.03602 -2.71073 D48 2.57801 0.00000 0.00000 -0.03460 -0.03452 2.54349 D49 2.99836 0.00013 0.00000 0.00634 0.00648 3.00485 D50 2.41867 -0.00001 0.00000 0.00056 0.00053 2.41920 D51 -2.42294 -0.00003 0.00000 0.00308 0.00305 -2.41989 D52 3.09412 0.00018 0.00000 0.03503 0.03509 3.12921 D53 -3.10033 -0.00014 0.00000 -0.02981 -0.02981 -3.13014 D54 -1.65875 -0.00016 0.00000 -0.02729 -0.02729 -1.68604 D55 -2.42488 0.00005 0.00000 0.00466 0.00475 -2.42012 D56 1.74300 -0.00012 0.00000 -0.03390 -0.03386 1.70913 D57 -3.09861 -0.00013 0.00000 -0.03138 -0.03135 -3.12995 D58 2.41845 0.00008 0.00000 0.00057 0.00070 2.41915 D59 -2.68571 -0.00007 0.00000 -0.01442 -0.01439 -2.70011 D60 -1.66152 -0.00003 0.00000 -0.01206 -0.01214 -1.67366 D61 -2.20843 0.00019 0.00000 0.03690 0.03680 -2.17163 D62 1.45372 -0.00009 0.00000 -0.01379 -0.01372 1.44000 D63 2.47791 -0.00005 0.00000 -0.01143 -0.01147 2.46645 D64 1.93100 0.00016 0.00000 0.03753 0.03747 1.96847 D65 -3.04738 -0.00015 0.00000 -0.03849 -0.03842 -3.08580 D66 -2.02319 -0.00010 0.00000 -0.03612 -0.03616 -2.05936 D67 -2.57010 0.00011 0.00000 0.01283 0.01277 -2.55733 D68 2.78056 -0.00014 0.00000 -0.04107 -0.04098 2.73958 D69 -2.47843 -0.00010 0.00000 -0.03871 -0.03873 -2.51716 D70 -3.02534 0.00011 0.00000 0.01025 0.01021 -3.01513 D71 -0.86524 -0.00010 0.00000 -0.02709 -0.02712 -0.89236 D72 0.86560 0.00010 0.00000 0.02646 0.02641 0.89201 D73 2.53681 0.00008 0.00000 0.00678 0.00688 2.54368 D74 3.00122 0.00005 0.00000 0.00233 0.00239 3.00361 D75 2.10829 0.00010 0.00000 0.03241 0.03241 2.14069 D76 -2.03417 0.00015 0.00000 0.03560 0.03561 -1.99856 D77 -3.13785 -0.00001 0.00000 -0.03345 -0.03344 3.11190 D78 -2.67344 -0.00004 0.00000 -0.03790 -0.03793 -2.71136 D79 2.71681 0.00002 0.00000 -0.00782 -0.00790 2.70891 D80 -1.42564 0.00007 0.00000 -0.00463 -0.00470 -1.43034 D81 2.11411 0.00001 0.00000 -0.03156 -0.03148 2.08263 D82 2.57852 -0.00002 0.00000 -0.03601 -0.03597 2.54255 D83 1.68558 0.00003 0.00000 -0.00593 -0.00595 1.67964 D84 -2.45687 0.00008 0.00000 -0.00274 -0.00274 -2.45961 D85 -1.99166 -0.00009 0.00000 -0.02713 -0.02714 -2.01880 D86 1.99138 0.00008 0.00000 0.02688 0.02687 2.01824 D87 -0.35540 0.00001 0.00000 -0.04000 -0.03995 -0.39534 D88 0.01149 -0.00007 0.00000 -0.04833 -0.04837 -0.03688 D89 -1.13468 0.00005 0.00000 -0.02605 -0.02599 -1.16067 D90 1.64545 0.00009 0.00000 -0.02093 -0.02098 1.62447 D91 -2.30554 -0.00003 0.00000 -0.02718 -0.02701 -2.33256 D92 -1.93866 -0.00010 0.00000 -0.03550 -0.03544 -1.97410 D93 -3.08483 0.00001 0.00000 -0.01323 -0.01305 -3.09788 D94 -0.30470 0.00006 0.00000 -0.00811 -0.00804 -0.31274 D95 1.42260 0.00002 0.00000 -0.02514 -0.02509 1.39751 D96 1.78949 -0.00006 0.00000 -0.03347 -0.03352 1.75597 D97 0.64332 0.00006 0.00000 -0.01119 -0.01113 0.63219 D98 -2.85974 0.00010 0.00000 -0.00607 -0.00612 -2.86586 D99 0.47647 -0.00015 0.00000 -0.04719 -0.04753 0.42894 D100 2.36999 -0.00009 0.00000 -0.02004 -0.02022 2.34977 D101 -1.35558 -0.00014 0.00000 -0.02655 -0.02668 -1.38226 D102 0.13094 -0.00009 0.00000 -0.05446 -0.05467 0.07627 D103 2.02445 -0.00003 0.00000 -0.02730 -0.02736 1.99710 D104 -1.70111 -0.00008 0.00000 -0.03382 -0.03382 -1.73494 D105 1.22871 -0.00011 0.00000 -0.04115 -0.04147 1.18724 D106 3.12223 -0.00005 0.00000 -0.01399 -0.01416 3.10807 D107 -0.60334 -0.00010 0.00000 -0.02051 -0.02063 -0.62397 D108 -1.55216 -0.00013 0.00000 -0.04561 -0.04581 -1.59797 D109 0.34136 -0.00007 0.00000 -0.01846 -0.01850 0.32286 D110 2.89898 -0.00012 0.00000 -0.02498 -0.02496 2.87401 Item Value Threshold Converged? Maximum Force 0.000970 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.072129 0.001800 NO RMS Displacement 0.014100 0.001200 NO Predicted change in Energy=-1.419414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220010 0.607828 0.073210 2 6 0 -1.497889 0.170185 -0.254158 3 1 0 0.607420 -0.072017 -0.026325 4 1 0 0.039492 1.634206 -0.111523 5 6 0 -2.593058 1.012087 -0.098473 6 1 0 -1.674703 -0.889967 -0.303326 7 1 0 -3.575559 0.633085 -0.321037 8 1 0 -2.476116 2.060604 -0.301922 9 6 0 -2.708515 1.182379 1.910855 10 6 0 -1.426142 1.607158 2.239584 11 1 0 -3.525874 1.876315 2.004207 12 1 0 -2.982247 0.161014 2.101433 13 6 0 -0.340008 0.754508 2.081888 14 1 0 -1.238383 2.665587 2.291474 15 1 0 0.646845 1.114750 2.313119 16 1 0 -0.472286 -0.294096 2.276013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389848 0.000000 3 H 1.075517 2.131407 0.000000 4 H 1.074672 2.127732 1.800277 0.000000 5 C 2.413350 1.390119 3.379873 2.705092 0.000000 6 H 2.121627 1.075919 2.440052 3.057238 2.122063 7 H 3.378725 2.129663 4.252216 3.756958 1.076330 8 H 2.709483 2.129059 3.759284 2.558584 1.074455 9 C 3.146380 2.679074 4.040000 3.441759 2.019833 10 C 2.673311 2.879026 3.476974 2.770654 2.679984 11 H 4.033181 3.481928 5.000318 4.152923 2.457295 12 H 3.455906 2.784280 4.179398 4.024722 2.390686 13 C 2.017598 2.671934 2.454654 2.393521 3.145878 14 H 3.192515 3.574160 4.034062 2.910517 3.206408 15 H 2.454710 3.476061 2.623541 2.552960 4.040209 16 H 2.393627 2.769329 2.552615 3.111365 3.441216 6 7 8 9 10 6 H 0.000000 7 H 2.435827 0.000000 8 H 3.057472 1.801929 0.000000 9 C 3.204057 2.456589 2.392001 0.000000 10 C 3.572647 3.482183 2.786990 1.390317 0.000000 11 H 4.050168 2.637205 2.540509 1.076261 2.129959 12 H 2.932081 2.538353 3.104952 1.074447 2.128822 13 C 3.189820 4.032069 3.457079 2.412914 1.389808 14 H 4.423271 4.051997 2.936612 2.122750 1.076206 15 H 4.031658 4.999948 4.181623 3.380065 2.131936 16 H 2.907552 4.151462 4.025630 2.704448 2.127424 11 12 13 14 15 11 H 0.000000 12 H 1.802010 0.000000 13 C 3.378495 2.708144 0.000000 14 H 2.436820 3.057788 2.122081 0.000000 15 H 4.252881 3.758289 1.075696 2.441240 0.000000 16 H 3.756190 2.556855 1.074594 3.057265 1.799633 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975830 1.204570 -0.262601 2 6 0 1.412051 0.000745 0.277950 3 1 0 1.301841 2.127213 0.183700 4 1 0 0.819099 1.269637 -1.323789 5 6 0 0.976800 -1.208752 -0.251298 6 1 0 1.801926 0.005825 1.280733 7 1 0 1.298510 -2.124899 0.213099 8 1 0 0.828769 -1.288904 -1.312484 9 6 0 -0.979551 -1.206299 0.251110 10 6 0 -1.412808 0.004252 -0.277885 11 1 0 -1.304186 -2.121918 -0.212131 12 1 0 -0.830156 -1.285786 1.312146 13 6 0 -0.972265 1.206577 0.262396 14 1 0 -1.804559 0.010419 -1.280239 15 1 0 -1.295998 2.130852 -0.182615 16 1 0 -0.815582 1.271002 1.323551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5874441 4.0364490 2.4721594 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 231.7381133915 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) = -231.619306342 A.U. after 11 cycles Convg = 0.4862D-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 -0.000419768 0.000338337 0.000030324 2 6 -0.000333245 0.000615696 0.000099874 3 1 0.000108066 -0.000459708 0.000010803 4 1 -0.000139695 -0.000227285 0.000117008 5 6 0.000417332 -0.000588254 -0.000354732 6 1 0.000006132 0.000069168 -0.000056220 7 1 0.000142023 0.000227641 0.000016624 8 1 0.000136899 -0.000173740 0.000132068 9 6 0.000718944 0.000421603 0.000501177 10 6 -0.000600443 -0.000260501 -0.000348192 11 1 0.000024069 -0.000232797 -0.000023244 12 1 0.000140508 0.000137941 -0.000046217 13 6 -0.000151858 -0.000218661 0.000134309 14 1 -0.000077585 -0.000282583 -0.000001978 15 1 0.000116290 0.000467022 -0.000011780 16 1 -0.000087669 0.000166122 -0.000199825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718944 RMS 0.000287438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000535720 RMS 0.000081042 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02627 0.00164 0.00466 0.00609 0.00758 Eigenvalues --- 0.00813 0.00917 0.01003 0.01070 0.01112 Eigenvalues --- 0.01131 0.01176 0.01207 0.01228 0.01398 Eigenvalues --- 0.01539 0.01727 0.01909 0.02164 0.02662 Eigenvalues --- 0.03206 0.03502 0.03730 0.04726 0.05517 Eigenvalues --- 0.05685 0.05904 0.06793 0.16696 0.21190 Eigenvalues --- 0.23336 0.25070 0.25465 0.26302 0.27093 Eigenvalues --- 0.28411 0.30868 0.30894 0.31282 0.32474 Eigenvalues --- 0.33172 0.39083 Eigenvectors required to have negative eigenvalues: R21 R5 R8 R25 R23 1 -0.30609 0.29974 0.19313 -0.18299 -0.17791 R18 R16 R7 R24 D94 1 0.17633 0.17023 0.14563 -0.14063 -0.13615 RFO step: Lambda0=1.936694504D-06 Lambda=-3.12618962D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00498537 RMS(Int)= 0.00003433 Iteration 2 RMS(Cart)= 0.00001773 RMS(Int)= 0.00001915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62643 -0.00020 0.00000 -0.00085 -0.00081 2.62562 R2 2.03243 0.00025 0.00000 0.00101 0.00101 2.03345 R3 2.03083 -0.00017 0.00000 -0.00062 -0.00061 2.03023 R4 5.05183 -0.00005 0.00000 0.00474 0.00471 5.05654 R5 3.81271 0.00002 0.00000 0.00487 0.00486 3.81757 R6 6.03298 -0.00014 0.00000 0.01027 0.01025 6.04323 R7 4.63873 0.00012 0.00000 0.00438 0.00439 4.64312 R8 4.52330 -0.00007 0.00000 -0.00233 -0.00232 4.52098 R9 2.62694 -0.00046 0.00000 -0.00081 -0.00077 2.62617 R10 2.03319 -0.00007 0.00000 -0.00011 -0.00011 2.03308 R11 5.06272 -0.00010 0.00000 -0.00506 -0.00509 5.05763 R12 5.44057 -0.00006 0.00000 -0.00197 -0.00197 5.43860 R13 5.26153 -0.00013 0.00000 -0.01133 -0.01134 5.25019 R14 5.04922 -0.00006 0.00000 0.00817 0.00814 5.05736 R15 5.23327 -0.00009 0.00000 0.01335 0.01334 5.24661 R16 4.63862 0.00013 0.00000 0.00352 0.00354 4.64216 R17 5.23578 -0.00008 0.00000 0.01241 0.01239 5.24817 R18 4.52310 -0.00008 0.00000 -0.00028 -0.00027 4.52283 R19 2.03397 -0.00023 0.00000 -0.00050 -0.00049 2.03348 R20 2.03043 -0.00012 0.00000 -0.00018 -0.00016 2.03026 R21 3.81693 0.00019 0.00000 -0.00202 -0.00202 3.81491 R22 5.06444 -0.00014 0.00000 -0.00902 -0.00904 5.05540 R23 4.64361 0.00006 0.00000 -0.00444 -0.00442 4.63919 R24 4.51774 0.00002 0.00000 0.00324 0.00324 4.52098 R25 4.64228 0.00007 0.00000 -0.00313 -0.00311 4.63917 R26 4.52023 0.00001 0.00000 0.00158 0.00158 4.52181 R27 5.26665 -0.00018 0.00000 -0.01777 -0.01777 5.24888 R28 2.62732 -0.00054 0.00000 -0.00182 -0.00179 2.62553 R29 2.03384 -0.00018 0.00000 -0.00052 -0.00051 2.03333 R30 2.03041 -0.00011 0.00000 -0.00039 -0.00038 2.03003 R31 2.62636 -0.00010 0.00000 -0.00177 -0.00172 2.62464 R32 2.03373 -0.00018 0.00000 -0.00069 -0.00067 2.03306 R33 2.03277 0.00015 0.00000 0.00054 0.00055 2.03332 R34 2.03069 -0.00012 0.00000 -0.00056 -0.00056 2.03013 A1 2.07889 -0.00003 0.00000 -0.00219 -0.00220 2.07669 A2 2.07403 -0.00001 0.00000 0.00072 0.00073 2.07476 A3 1.64420 0.00000 0.00000 -0.00515 -0.00514 1.63905 A4 2.22012 0.00005 0.00000 0.00187 0.00179 2.22191 A5 1.98452 0.00004 0.00000 0.00206 0.00206 1.98658 A6 2.28948 -0.00004 0.00000 -0.00217 -0.00221 2.28727 A7 2.37049 -0.00001 0.00000 0.00260 0.00254 2.37304 A8 1.51407 0.00000 0.00000 0.00514 0.00519 1.51926 A9 1.49881 -0.00002 0.00000 -0.00633 -0.00630 1.49251 A10 1.13831 0.00003 0.00000 0.00517 0.00518 1.14350 A11 1.44482 -0.00004 0.00000 -0.00757 -0.00754 1.43727 A12 2.14541 -0.00002 0.00000 -0.00302 -0.00306 2.14235 A13 0.85353 0.00000 0.00000 -0.00163 -0.00162 0.85191 A14 0.85997 -0.00004 0.00000 -0.00062 -0.00060 0.85936 A15 0.71118 -0.00003 0.00000 -0.00261 -0.00258 0.70860 A16 0.85729 -0.00002 0.00000 -0.00319 -0.00317 0.85412 A17 1.12609 -0.00005 0.00000 -0.00209 -0.00207 1.12402 A18 0.76017 0.00002 0.00000 0.00046 0.00046 0.76064 A19 2.10281 -0.00002 0.00000 -0.00023 -0.00024 2.10257 A20 2.06251 0.00000 0.00000 0.00032 0.00033 2.06283 A21 1.67716 -0.00009 0.00000 0.00245 0.00243 1.67959 A22 1.86704 -0.00009 0.00000 -0.00053 -0.00056 1.86648 A23 2.06282 0.00001 0.00000 0.00009 0.00009 2.06291 A24 1.68207 -0.00003 0.00000 -0.00309 -0.00311 1.67895 A25 1.86604 -0.00003 0.00000 -0.00010 -0.00014 1.86591 A26 1.91234 0.00002 0.00000 -0.00343 -0.00343 1.90891 A27 2.13587 -0.00002 0.00000 0.00068 0.00068 2.13655 A28 1.51858 0.00003 0.00000 -0.00397 -0.00396 1.51462 A29 1.90356 0.00000 0.00000 0.00492 0.00492 1.90848 A30 1.50817 0.00001 0.00000 0.00577 0.00578 1.51396 A31 0.93560 -0.00011 0.00000 -0.00040 -0.00039 0.93521 A32 1.03835 -0.00010 0.00000 -0.00034 -0.00033 1.03802 A33 0.77004 -0.00009 0.00000 0.00018 0.00019 0.77023 A34 0.77142 -0.00003 0.00000 -0.00091 -0.00090 0.77052 A35 1.03802 -0.00011 0.00000 -0.00044 -0.00043 1.03759 A36 0.95687 -0.00010 0.00000 -0.00025 -0.00025 0.95662 A37 2.07456 0.00000 0.00000 0.00222 0.00222 2.07678 A38 2.07609 0.00002 0.00000 -0.00239 -0.00238 2.07371 A39 2.22421 -0.00002 0.00000 -0.00064 -0.00070 2.22350 A40 1.98648 -0.00002 0.00000 0.00018 0.00018 1.98666 A41 2.28637 -0.00009 0.00000 0.00084 0.00081 2.28718 A42 1.52504 0.00002 0.00000 -0.00605 -0.00602 1.51902 A43 1.48702 0.00003 0.00000 0.00496 0.00499 1.49201 A44 1.43047 -0.00002 0.00000 0.00694 0.00697 1.43744 A45 2.14047 -0.00008 0.00000 0.00258 0.00253 2.14300 A46 0.85089 -0.00013 0.00000 0.00165 0.00166 0.85255 A47 0.85944 -0.00011 0.00000 0.00001 0.00002 0.85945 A48 0.76121 -0.00008 0.00000 -0.00016 -0.00015 0.76106 A49 0.85105 -0.00013 0.00000 0.00113 0.00114 0.85220 A50 0.85958 -0.00010 0.00000 -0.00034 -0.00032 0.85925 A51 2.28746 -0.00009 0.00000 -0.00040 -0.00043 2.28703 A52 0.76111 -0.00008 0.00000 0.00008 0.00009 0.76119 A53 2.22519 -0.00003 0.00000 -0.00252 -0.00258 2.22260 A54 1.52571 0.00001 0.00000 -0.00667 -0.00665 1.51906 A55 1.42900 -0.00001 0.00000 0.00781 0.00783 1.43683 A56 1.48800 0.00002 0.00000 0.00428 0.00431 1.49231 A57 2.13868 -0.00008 0.00000 0.00391 0.00386 2.14254 A58 2.07485 0.00001 0.00000 0.00291 0.00291 2.07776 A59 2.07542 0.00004 0.00000 -0.00154 -0.00153 2.07389 A60 1.98673 -0.00004 0.00000 -0.00053 -0.00053 1.98620 A61 0.93535 -0.00011 0.00000 0.00005 0.00006 0.93541 A62 1.03771 -0.00011 0.00000 -0.00021 -0.00020 1.03751 A63 1.68135 -0.00003 0.00000 -0.00128 -0.00130 1.68005 A64 0.77136 -0.00006 0.00000 -0.00075 -0.00075 0.77062 A65 0.76978 -0.00008 0.00000 0.00064 0.00065 0.77043 A66 2.13765 -0.00002 0.00000 -0.00040 -0.00041 2.13725 A67 1.03815 -0.00011 0.00000 -0.00022 -0.00021 1.03794 A68 0.95681 -0.00010 0.00000 -0.00063 -0.00062 0.95619 A69 1.86529 -0.00004 0.00000 0.00131 0.00128 1.86657 A70 1.50978 0.00004 0.00000 0.00459 0.00460 1.51438 A71 1.67606 -0.00008 0.00000 0.00408 0.00406 1.68012 A72 1.91389 0.00000 0.00000 -0.00467 -0.00467 1.90922 A73 1.86583 -0.00009 0.00000 0.00087 0.00082 1.86665 A74 1.52046 0.00001 0.00000 -0.00568 -0.00567 1.51478 A75 2.10198 -0.00001 0.00000 0.00204 0.00202 2.10400 A76 2.06326 -0.00001 0.00000 -0.00105 -0.00104 2.06222 A77 2.06292 0.00002 0.00000 -0.00041 -0.00040 2.06252 A78 0.85360 0.00000 0.00000 -0.00175 -0.00174 0.85186 A79 0.86043 -0.00006 0.00000 -0.00107 -0.00106 0.85937 A80 2.28993 -0.00004 0.00000 -0.00184 -0.00189 2.28804 A81 0.76049 0.00002 0.00000 0.00030 0.00031 0.76079 A82 2.22140 0.00004 0.00000 0.00068 0.00059 2.22199 A83 1.51406 0.00001 0.00000 0.00564 0.00568 1.51974 A84 1.44455 -0.00005 0.00000 -0.00868 -0.00866 1.43589 A85 1.49918 0.00000 0.00000 -0.00568 -0.00566 1.49352 A86 2.14564 -0.00005 0.00000 -0.00456 -0.00459 2.14106 A87 2.07957 -0.00004 0.00000 -0.00192 -0.00193 2.07764 A88 2.07369 -0.00002 0.00000 0.00099 0.00101 2.07470 A89 1.98328 0.00007 0.00000 0.00265 0.00266 1.98594 D1 3.10801 -0.00003 0.00000 -0.00624 -0.00626 3.10175 D2 0.32298 -0.00002 0.00000 -0.00682 -0.00682 0.31616 D3 2.34860 -0.00006 0.00000 -0.00922 -0.00923 2.33937 D4 1.99552 -0.00004 0.00000 -0.01173 -0.01173 1.98379 D5 -0.62198 -0.00002 0.00000 -0.00449 -0.00450 -0.62647 D6 2.87618 -0.00001 0.00000 -0.00507 -0.00506 2.87112 D7 -1.38139 -0.00004 0.00000 -0.00747 -0.00747 -1.38886 D8 -1.73447 -0.00002 0.00000 -0.00998 -0.00997 -1.74444 D9 0.49405 0.00002 0.00000 -0.00161 -0.00161 0.49244 D10 -2.29098 0.00003 0.00000 -0.00219 -0.00218 -2.29315 D11 -0.26536 -0.00001 0.00000 -0.00459 -0.00459 -0.26994 D12 -0.61843 0.00002 0.00000 -0.00710 -0.00709 -0.62552 D13 1.18896 -0.00004 0.00000 -0.01350 -0.01352 1.17544 D14 -1.59607 -0.00003 0.00000 -0.01408 -0.01409 -1.61015 D15 0.42955 -0.00007 0.00000 -0.01648 -0.01650 0.41305 D16 0.07647 -0.00005 0.00000 -0.01899 -0.01900 0.05748 D17 -2.55551 0.00005 0.00000 0.00625 0.00624 -2.54927 D18 -3.01301 0.00003 0.00000 0.00469 0.00467 -3.00833 D19 -2.17008 0.00006 0.00000 0.01435 0.01434 -2.15574 D20 -3.08524 -0.00006 0.00000 -0.01339 -0.01339 -3.09862 D21 2.74045 -0.00008 0.00000 -0.01496 -0.01495 2.72550 D22 -2.69980 -0.00004 0.00000 -0.00529 -0.00528 -2.70509 D23 -2.05896 -0.00001 0.00000 -0.01165 -0.01165 -2.07062 D24 -2.51646 -0.00003 0.00000 -0.01321 -0.01322 -2.52968 D25 -1.67353 0.00000 0.00000 -0.00355 -0.00355 -1.67708 D26 -3.09761 0.00002 0.00000 -0.00448 -0.00446 -3.10207 D27 0.63230 0.00002 0.00000 -0.00456 -0.00455 0.62775 D28 -1.16258 0.00004 0.00000 -0.01206 -0.01205 -1.17463 D29 -0.31264 0.00001 0.00000 -0.00386 -0.00385 -0.31649 D30 -2.86592 0.00001 0.00000 -0.00393 -0.00394 -2.86985 D31 1.62239 0.00003 0.00000 -0.01143 -0.01144 1.61095 D32 -2.33104 0.00003 0.00000 -0.00778 -0.00776 -2.33880 D33 1.39887 0.00002 0.00000 -0.00786 -0.00785 1.39102 D34 -0.39602 0.00004 0.00000 -0.01535 -0.01535 -0.41136 D35 -1.97235 0.00001 0.00000 -0.01069 -0.01068 -1.98303 D36 1.75756 0.00000 0.00000 -0.01077 -0.01077 1.74679 D37 -0.03733 0.00002 0.00000 -0.01826 -0.01827 -0.05559 D38 2.70918 0.00002 0.00000 -0.00422 -0.00422 2.70496 D39 1.68021 0.00002 0.00000 -0.00397 -0.00395 1.67625 D40 2.14156 0.00009 0.00000 0.01305 0.01305 2.15462 D41 -1.43054 -0.00002 0.00000 -0.00388 -0.00389 -1.43443 D42 -2.45951 -0.00002 0.00000 -0.00363 -0.00362 -2.46314 D43 -1.99816 0.00005 0.00000 0.01339 0.01338 -1.98477 D44 3.11238 0.00002 0.00000 -0.01237 -0.01238 3.10001 D45 2.08341 0.00003 0.00000 -0.01212 -0.01211 2.07130 D46 2.54477 0.00010 0.00000 0.00490 0.00490 2.54966 D47 -2.71073 0.00003 0.00000 -0.01358 -0.01358 -2.72431 D48 2.54349 0.00003 0.00000 -0.01333 -0.01332 2.53017 D49 3.00485 0.00010 0.00000 0.00369 0.00369 3.00853 D50 2.41920 0.00001 0.00000 0.00065 0.00065 2.41985 D51 -2.41989 -0.00004 0.00000 -0.00031 -0.00031 -2.42020 D52 3.12921 0.00004 0.00000 0.01188 0.01189 3.14110 D53 -3.13014 -0.00006 0.00000 -0.01058 -0.01059 -3.14072 D54 -1.68604 -0.00011 0.00000 -0.01154 -0.01154 -1.69759 D55 -2.42012 -0.00002 0.00000 0.00066 0.00066 -2.41947 D56 1.70913 0.00000 0.00000 -0.01081 -0.01081 1.69832 D57 -3.12995 -0.00005 0.00000 -0.01177 -0.01177 3.14146 D58 2.41915 0.00003 0.00000 0.00043 0.00043 2.41958 D59 -2.70011 -0.00006 0.00000 -0.00482 -0.00482 -2.70493 D60 -1.67366 0.00000 0.00000 -0.00302 -0.00303 -1.67669 D61 -2.17163 0.00008 0.00000 0.01517 0.01515 -2.15649 D62 1.44000 -0.00006 0.00000 -0.00517 -0.00517 1.43483 D63 2.46645 0.00000 0.00000 -0.00337 -0.00337 2.46307 D64 1.96847 0.00008 0.00000 0.01481 0.01481 1.98328 D65 -3.08580 -0.00006 0.00000 -0.01296 -0.01296 -3.09876 D66 -2.05936 0.00001 0.00000 -0.01116 -0.01117 -2.07052 D67 -2.55733 0.00009 0.00000 0.00703 0.00701 -2.55032 D68 2.73958 -0.00007 0.00000 -0.01394 -0.01395 2.72564 D69 -2.51716 -0.00001 0.00000 -0.01214 -0.01215 -2.52931 D70 -3.01513 0.00007 0.00000 0.00604 0.00603 -3.00910 D71 -0.89236 -0.00001 0.00000 -0.00994 -0.00995 -0.90231 D72 0.89201 0.00003 0.00000 0.01031 0.01031 0.90232 D73 2.54368 0.00008 0.00000 0.00587 0.00588 2.54956 D74 3.00361 0.00008 0.00000 0.00483 0.00483 3.00844 D75 2.14069 0.00009 0.00000 0.01407 0.01409 2.15478 D76 -1.99856 0.00007 0.00000 0.01397 0.01397 -1.98459 D77 3.11190 0.00002 0.00000 -0.01149 -0.01149 3.10041 D78 -2.71136 0.00002 0.00000 -0.01254 -0.01254 -2.72390 D79 2.70891 0.00003 0.00000 -0.00329 -0.00328 2.70563 D80 -1.43034 0.00001 0.00000 -0.00340 -0.00340 -1.43374 D81 2.08263 0.00001 0.00000 -0.01048 -0.01047 2.07216 D82 2.54255 0.00001 0.00000 -0.01152 -0.01152 2.53103 D83 1.67964 0.00002 0.00000 -0.00228 -0.00226 1.67737 D84 -2.45961 0.00000 0.00000 -0.00238 -0.00238 -2.46199 D85 -2.01880 0.00000 0.00000 -0.01059 -0.01060 -2.02939 D86 2.01824 0.00002 0.00000 0.01060 0.01061 2.02885 D87 -0.39534 0.00003 0.00000 -0.01509 -0.01507 -0.41042 D88 -0.03688 0.00000 0.00000 -0.01753 -0.01753 -0.05441 D89 -1.16067 0.00002 0.00000 -0.01344 -0.01342 -1.17408 D90 1.62447 0.00002 0.00000 -0.01170 -0.01170 1.61277 D91 -2.33256 0.00003 0.00000 -0.00558 -0.00557 -2.33812 D92 -1.97410 0.00000 0.00000 -0.00803 -0.00802 -1.98212 D93 -3.09788 0.00002 0.00000 -0.00393 -0.00391 -3.10179 D94 -0.31274 0.00003 0.00000 -0.00220 -0.00219 -0.31494 D95 1.39751 0.00003 0.00000 -0.00695 -0.00694 1.39057 D96 1.75597 0.00000 0.00000 -0.00939 -0.00939 1.74658 D97 0.63219 0.00002 0.00000 -0.00530 -0.00528 0.62690 D98 -2.86586 0.00002 0.00000 -0.00356 -0.00356 -2.86943 D99 0.42894 -0.00008 0.00000 -0.01686 -0.01687 0.41207 D100 2.34977 -0.00007 0.00000 -0.00959 -0.00961 2.34016 D101 -1.38226 -0.00002 0.00000 -0.00556 -0.00557 -1.38783 D102 0.07627 -0.00007 0.00000 -0.02019 -0.02019 0.05608 D103 1.99710 -0.00005 0.00000 -0.01292 -0.01293 1.98417 D104 -1.73494 -0.00001 0.00000 -0.00889 -0.00889 -1.74383 D105 1.18724 -0.00004 0.00000 -0.01216 -0.01217 1.17506 D106 3.10807 -0.00003 0.00000 -0.00489 -0.00492 3.10315 D107 -0.62397 0.00002 0.00000 -0.00086 -0.00087 -0.62484 D108 -1.59797 -0.00004 0.00000 -0.01377 -0.01376 -1.61173 D109 0.32286 -0.00002 0.00000 -0.00650 -0.00651 0.31636 D110 2.87401 0.00002 0.00000 -0.00247 -0.00246 2.87155 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.028626 0.001800 NO RMS Displacement 0.004986 0.001200 NO Predicted change in Energy=-1.487798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220859 0.602208 0.072554 2 6 0 -1.500440 0.170812 -0.254637 3 1 0 0.601530 -0.085120 -0.023093 4 1 0 0.045245 1.626054 -0.114941 5 6 0 -2.591172 1.017570 -0.097796 6 1 0 -1.682304 -0.888356 -0.305235 7 1 0 -3.575848 0.646964 -0.323613 8 1 0 -2.465753 2.065858 -0.296873 9 6 0 -2.708886 1.176609 1.911246 10 6 0 -1.428902 1.606487 2.238654 11 1 0 -3.531126 1.864119 2.006161 12 1 0 -2.975556 0.153181 2.099626 13 6 0 -0.338608 0.760261 2.083088 14 1 0 -1.246662 2.665546 2.290026 15 1 0 0.646044 1.129898 2.310196 16 1 0 -0.463735 -0.288464 2.279654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389419 0.000000 3 H 1.076053 2.130116 0.000000 4 H 1.074349 2.127530 1.801667 0.000000 5 C 2.412453 1.389710 3.378587 2.705779 0.000000 6 H 2.121397 1.075859 2.437352 3.056614 2.121704 7 H 3.378595 2.130444 4.251675 3.756923 1.076071 8 H 2.705235 2.127160 3.756313 2.555707 1.074368 9 C 3.146586 2.676381 4.036394 3.448575 2.018762 10 C 2.675805 2.877982 3.478460 2.777211 2.675200 11 H 4.035979 3.478819 4.999625 4.164874 2.454954 12 H 3.449493 2.778279 4.166325 4.024785 2.392402 13 C 2.020171 2.676240 2.456527 2.393381 3.145871 14 H 3.197940 3.572591 4.041348 2.921204 3.197691 15 H 2.457034 3.479312 2.631062 2.547237 4.036163 16 H 2.392399 2.776387 2.545345 3.107816 3.447316 6 7 8 9 10 6 H 0.000000 7 H 2.437838 0.000000 8 H 3.056344 1.801745 0.000000 9 C 3.198552 2.454942 2.392837 0.000000 10 C 3.572090 3.477826 2.777586 1.389371 0.000000 11 H 4.041883 2.628938 2.545523 1.075992 2.130675 12 H 2.922440 2.544850 3.108286 1.074246 2.126867 13 C 3.198053 4.035439 3.448702 2.412694 1.388898 14 H 4.422147 4.041149 2.921962 2.120968 1.075851 15 H 4.041662 4.999455 4.166067 3.378890 2.130177 16 H 2.920005 4.163805 4.023605 2.706080 2.126985 11 12 13 14 15 11 H 0.000000 12 H 1.801306 0.000000 13 C 3.378844 2.705977 0.000000 14 H 2.437548 3.055700 2.120730 0.000000 15 H 4.252090 3.756900 1.075988 2.437408 0.000000 16 H 3.757300 2.556698 1.074299 3.056020 1.801192 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980414 1.203358 -0.257107 2 6 0 1.412189 -0.003976 0.278058 3 1 0 1.306534 2.122030 0.198501 4 1 0 0.827669 1.275486 -1.318093 5 6 0 0.972452 -1.209082 -0.256398 6 1 0 1.802705 -0.004868 1.280539 7 1 0 1.292764 -2.129623 0.199599 8 1 0 0.820694 -1.280211 -1.317613 9 6 0 -0.980150 -1.203663 0.256162 10 6 0 -1.411631 0.004343 -0.277597 11 1 0 -1.305635 -2.122274 -0.199875 12 1 0 -0.828387 -1.276353 1.317147 13 6 0 -0.973277 1.209021 0.256850 14 1 0 -1.802837 0.005680 -1.279801 15 1 0 -1.294495 2.129800 -0.197832 16 1 0 -0.818999 1.280327 1.317620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898087 4.0366876 2.4726180 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 231.7804923302 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) = -231.619321184 A.U. after 11 cycles Convg = 0.5041D-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 -0.000207819 -0.000242355 -0.000380208 2 6 0.000129190 0.000146325 0.000125926 3 1 -0.000005363 0.000047690 -0.000003382 4 1 -0.000026776 -0.000055448 0.000129695 5 6 0.000063567 -0.000173493 -0.000005244 6 1 0.000002212 0.000013652 -0.000008425 7 1 0.000053049 0.000044448 -0.000074474 8 1 -0.000078635 -0.000035834 0.000125809 9 6 0.000026250 -0.000161522 -0.000253678 10 6 0.000020464 0.000467914 0.000216859 11 1 0.000067865 0.000050297 0.000114813 12 1 -0.000047036 -0.000048921 -0.000099352 13 6 0.000009712 -0.000166796 0.000217420 14 1 0.000026577 0.000025394 -0.000002003 15 1 -0.000024022 0.000079717 -0.000031375 16 1 -0.000009236 0.000008932 -0.000072381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467914 RMS 0.000134908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185715 RMS 0.000028356 Search for a saddle point. Step number 11 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02644 0.00137 0.00468 0.00617 0.00757 Eigenvalues --- 0.00814 0.00919 0.01005 0.01076 0.01112 Eigenvalues --- 0.01131 0.01177 0.01205 0.01233 0.01401 Eigenvalues --- 0.01539 0.01727 0.01910 0.02167 0.02663 Eigenvalues --- 0.03205 0.03503 0.03734 0.04723 0.05517 Eigenvalues --- 0.05686 0.05903 0.06793 0.16690 0.21172 Eigenvalues --- 0.23326 0.25048 0.25448 0.26298 0.27078 Eigenvalues --- 0.28398 0.30857 0.30883 0.31265 0.32454 Eigenvalues --- 0.33140 0.39083 Eigenvectors required to have negative eigenvalues: R21 R5 R8 R25 R23 1 -0.30568 0.30010 0.19168 -0.18279 -0.17784 R18 R16 R7 R24 D94 1 0.17513 0.17035 0.14602 -0.13994 -0.13706 RFO step: Lambda0=5.687462737D-07 Lambda=-5.66516713D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139889 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62562 -0.00019 0.00000 -0.00036 -0.00036 2.62526 R2 2.03345 -0.00003 0.00000 -0.00004 -0.00004 2.03340 R3 2.03023 -0.00001 0.00000 -0.00055 -0.00055 2.02967 R4 5.05654 0.00005 0.00000 0.00347 0.00347 5.06001 R5 3.81757 0.00006 0.00000 -0.00160 -0.00160 3.81597 R6 6.04323 0.00006 0.00000 0.00838 0.00838 6.05161 R7 4.64312 0.00005 0.00000 -0.00061 -0.00061 4.64251 R8 4.52098 0.00001 0.00000 -0.00456 -0.00457 4.51641 R9 2.62617 -0.00010 0.00000 -0.00105 -0.00105 2.62512 R10 2.03308 -0.00001 0.00000 0.00004 0.00004 2.03312 R11 5.05763 -0.00004 0.00000 -0.00310 -0.00310 5.05452 R12 5.43860 0.00006 0.00000 0.00160 0.00160 5.44020 R13 5.25019 -0.00002 0.00000 -0.00989 -0.00989 5.24030 R14 5.05736 -0.00001 0.00000 -0.00099 -0.00099 5.05637 R15 5.24661 -0.00002 0.00000 -0.00166 -0.00166 5.24495 R16 4.64216 0.00001 0.00000 -0.00035 -0.00035 4.64182 R17 5.24817 -0.00004 0.00000 0.00176 0.00176 5.24993 R18 4.52283 -0.00002 0.00000 -0.00550 -0.00550 4.51733 R19 2.03348 -0.00004 0.00000 -0.00012 -0.00011 2.03337 R20 2.03026 0.00001 0.00000 -0.00061 -0.00060 2.02966 R21 3.81491 -0.00002 0.00000 0.00141 0.00141 3.81632 R22 5.05540 0.00004 0.00000 0.00286 0.00285 5.05825 R23 4.63919 0.00003 0.00000 0.00441 0.00441 4.64360 R24 4.52098 -0.00003 0.00000 -0.00354 -0.00354 4.51745 R25 4.63917 -0.00001 0.00000 0.00353 0.00352 4.64269 R26 4.52181 -0.00007 0.00000 -0.00448 -0.00447 4.51733 R27 5.24888 -0.00001 0.00000 -0.00469 -0.00469 5.24418 R28 2.62553 0.00005 0.00000 0.00064 0.00064 2.62618 R29 2.03333 -0.00001 0.00000 0.00010 0.00010 2.03343 R30 2.03003 0.00004 0.00000 0.00013 0.00013 2.03016 R31 2.62464 0.00005 0.00000 0.00166 0.00166 2.62630 R32 2.03306 -0.00002 0.00000 -0.00012 -0.00012 2.03295 R33 2.03332 -0.00003 0.00000 0.00002 0.00002 2.03334 R34 2.03013 -0.00002 0.00000 -0.00001 -0.00001 2.03012 A1 2.07669 0.00000 0.00000 -0.00019 -0.00019 2.07650 A2 2.07476 0.00003 0.00000 0.00069 0.00069 2.07545 A3 1.63905 0.00003 0.00000 -0.00127 -0.00126 1.63779 A4 2.22191 0.00002 0.00000 0.00030 0.00030 2.22221 A5 1.98658 -0.00002 0.00000 0.00015 0.00015 1.98673 A6 2.28727 -0.00001 0.00000 0.00036 0.00036 2.28763 A7 2.37304 -0.00001 0.00000 0.00075 0.00075 2.37379 A8 1.51926 0.00000 0.00000 0.00157 0.00157 1.52082 A9 1.49251 -0.00001 0.00000 -0.00062 -0.00062 1.49188 A10 1.14350 -0.00003 0.00000 0.00017 0.00017 1.14366 A11 1.43727 -0.00004 0.00000 -0.00311 -0.00311 1.43417 A12 2.14235 -0.00005 0.00000 -0.00180 -0.00181 2.14054 A13 0.85191 -0.00001 0.00000 -0.00030 -0.00030 0.85161 A14 0.85936 0.00001 0.00000 0.00032 0.00032 0.85968 A15 0.70860 0.00001 0.00000 -0.00113 -0.00113 0.70747 A16 0.85412 -0.00001 0.00000 -0.00090 -0.00090 0.85322 A17 1.12402 0.00000 0.00000 -0.00056 -0.00056 1.12346 A18 0.76064 -0.00001 0.00000 0.00054 0.00054 0.76118 A19 2.10257 0.00001 0.00000 0.00121 0.00121 2.10377 A20 2.06283 0.00000 0.00000 -0.00005 -0.00005 2.06278 A21 1.67959 0.00001 0.00000 0.00088 0.00088 1.68047 A22 1.86648 0.00003 0.00000 0.00095 0.00095 1.86743 A23 2.06291 0.00000 0.00000 -0.00029 -0.00029 2.06261 A24 1.67895 0.00000 0.00000 0.00083 0.00083 1.67978 A25 1.86591 0.00000 0.00000 0.00157 0.00157 1.86748 A26 1.90891 0.00000 0.00000 0.00009 0.00009 1.90900 A27 2.13655 0.00002 0.00000 0.00150 0.00150 2.13806 A28 1.51462 -0.00001 0.00000 -0.00054 -0.00054 1.51408 A29 1.90848 0.00000 0.00000 0.00217 0.00217 1.91065 A30 1.51396 0.00000 0.00000 0.00204 0.00204 1.51600 A31 0.93521 0.00000 0.00000 0.00018 0.00018 0.93539 A32 1.03802 0.00000 0.00000 0.00019 0.00019 1.03821 A33 0.77023 0.00003 0.00000 0.00110 0.00110 0.77133 A34 0.77052 0.00001 0.00000 0.00034 0.00034 0.77086 A35 1.03759 0.00002 0.00000 0.00107 0.00107 1.03866 A36 0.95662 0.00001 0.00000 0.00080 0.00080 0.95742 A37 2.07678 -0.00001 0.00000 -0.00014 -0.00015 2.07663 A38 2.07371 0.00005 0.00000 0.00249 0.00248 2.07619 A39 2.22350 0.00001 0.00000 -0.00242 -0.00242 2.22109 A40 1.98666 -0.00004 0.00000 -0.00029 -0.00029 1.98637 A41 2.28718 0.00002 0.00000 0.00122 0.00122 2.28839 A42 1.51902 0.00003 0.00000 0.00093 0.00094 1.51996 A43 1.49201 0.00000 0.00000 0.00162 0.00162 1.49363 A44 1.43744 -0.00005 0.00000 -0.00225 -0.00225 1.43519 A45 2.14300 -0.00003 0.00000 -0.00253 -0.00252 2.14048 A46 0.85255 -0.00001 0.00000 -0.00098 -0.00098 0.85157 A47 0.85945 0.00003 0.00000 0.00055 0.00055 0.86000 A48 0.76106 0.00000 0.00000 -0.00004 -0.00004 0.76102 A49 0.85220 -0.00003 0.00000 -0.00018 -0.00018 0.85201 A50 0.85925 0.00000 0.00000 0.00103 0.00103 0.86028 A51 2.28703 0.00001 0.00000 0.00228 0.00228 2.28931 A52 0.76119 -0.00001 0.00000 -0.00019 -0.00019 0.76100 A53 2.22260 0.00000 0.00000 0.00017 0.00016 2.22277 A54 1.51906 0.00004 0.00000 0.00132 0.00132 1.52039 A55 1.43683 -0.00003 0.00000 -0.00175 -0.00175 1.43508 A56 1.49231 0.00000 0.00000 0.00183 0.00183 1.49414 A57 2.14254 -0.00002 0.00000 -0.00227 -0.00227 2.14027 A58 2.07776 -0.00006 0.00000 -0.00180 -0.00180 2.07595 A59 2.07389 0.00006 0.00000 0.00182 0.00182 2.07571 A60 1.98620 -0.00001 0.00000 0.00019 0.00019 1.98640 A61 0.93541 -0.00006 0.00000 -0.00055 -0.00055 0.93486 A62 1.03751 -0.00003 0.00000 0.00077 0.00077 1.03828 A63 1.68005 -0.00008 0.00000 -0.00202 -0.00202 1.67803 A64 0.77062 -0.00003 0.00000 -0.00025 -0.00025 0.77037 A65 0.77043 -0.00001 0.00000 0.00048 0.00047 0.77090 A66 2.13725 0.00000 0.00000 0.00227 0.00227 2.13951 A67 1.03794 -0.00004 0.00000 -0.00017 -0.00017 1.03777 A68 0.95619 -0.00001 0.00000 0.00130 0.00130 0.95749 A69 1.86657 -0.00006 0.00000 -0.00076 -0.00077 1.86581 A70 1.51438 0.00002 0.00000 0.00346 0.00346 1.51785 A71 1.68012 -0.00005 0.00000 -0.00138 -0.00138 1.67874 A72 1.90922 0.00002 0.00000 0.00125 0.00125 1.91047 A73 1.86665 -0.00002 0.00000 -0.00079 -0.00079 1.86586 A74 1.51478 0.00001 0.00000 0.00115 0.00115 1.51594 A75 2.10400 -0.00008 0.00000 -0.00231 -0.00231 2.10168 A76 2.06222 0.00004 0.00000 0.00134 0.00134 2.06356 A77 2.06252 0.00003 0.00000 0.00108 0.00108 2.06359 A78 0.85186 -0.00004 0.00000 0.00001 0.00001 0.85187 A79 0.85937 -0.00003 0.00000 0.00051 0.00051 0.85989 A80 2.28804 -0.00004 0.00000 0.00043 0.00043 2.28847 A81 0.76079 -0.00001 0.00000 0.00039 0.00039 0.76119 A82 2.22199 -0.00003 0.00000 0.00184 0.00184 2.22383 A83 1.51974 0.00001 0.00000 0.00143 0.00143 1.52117 A84 1.43589 -0.00001 0.00000 -0.00259 -0.00259 1.43331 A85 1.49352 -0.00001 0.00000 -0.00093 -0.00093 1.49260 A86 2.14106 -0.00002 0.00000 -0.00144 -0.00144 2.13962 A87 2.07764 -0.00003 0.00000 -0.00111 -0.00111 2.07653 A88 2.07470 0.00003 0.00000 0.00028 0.00028 2.07499 A89 1.98594 0.00002 0.00000 0.00046 0.00046 1.98640 D1 3.10175 0.00001 0.00000 0.00058 0.00058 3.10233 D2 0.31616 0.00000 0.00000 -0.00206 -0.00206 0.31410 D3 2.33937 0.00000 0.00000 -0.00140 -0.00140 2.33797 D4 1.98379 0.00000 0.00000 -0.00218 -0.00219 1.98160 D5 -0.62647 0.00002 0.00000 0.00180 0.00180 -0.62467 D6 2.87112 0.00001 0.00000 -0.00084 -0.00084 2.87028 D7 -1.38886 0.00002 0.00000 -0.00017 -0.00017 -1.38903 D8 -1.74444 0.00001 0.00000 -0.00096 -0.00096 -1.74540 D9 0.49244 -0.00001 0.00000 0.00113 0.00113 0.49357 D10 -2.29315 -0.00002 0.00000 -0.00151 -0.00151 -2.29466 D11 -0.26994 -0.00001 0.00000 -0.00084 -0.00085 -0.27079 D12 -0.62552 -0.00001 0.00000 -0.00163 -0.00163 -0.62716 D13 1.17544 0.00000 0.00000 -0.00189 -0.00189 1.17355 D14 -1.61015 -0.00002 0.00000 -0.00453 -0.00453 -1.61468 D15 0.41305 -0.00001 0.00000 -0.00386 -0.00387 0.40919 D16 0.05748 -0.00001 0.00000 -0.00465 -0.00465 0.05282 D17 -2.54927 -0.00002 0.00000 0.00091 0.00091 -2.54836 D18 -3.00833 -0.00003 0.00000 0.00125 0.00125 -3.00709 D19 -2.15574 -0.00001 0.00000 0.00332 0.00332 -2.15241 D20 -3.09862 0.00001 0.00000 -0.00234 -0.00234 -3.10097 D21 2.72550 0.00001 0.00000 -0.00200 -0.00200 2.72350 D22 -2.70509 0.00003 0.00000 0.00007 0.00007 -2.70502 D23 -2.07062 0.00000 0.00000 -0.00159 -0.00159 -2.07221 D24 -2.52968 0.00000 0.00000 -0.00125 -0.00125 -2.53093 D25 -1.67708 0.00002 0.00000 0.00082 0.00082 -1.67626 D26 -3.10207 -0.00004 0.00000 -0.00193 -0.00193 -3.10400 D27 0.62775 -0.00002 0.00000 -0.00557 -0.00558 0.62217 D28 -1.17463 0.00001 0.00000 -0.00276 -0.00276 -1.17739 D29 -0.31649 -0.00003 0.00000 0.00076 0.00076 -0.31573 D30 -2.86985 -0.00001 0.00000 -0.00289 -0.00289 -2.87275 D31 1.61095 0.00002 0.00000 -0.00008 -0.00007 1.61088 D32 -2.33880 -0.00002 0.00000 -0.00227 -0.00227 -2.34107 D33 1.39102 -0.00001 0.00000 -0.00592 -0.00592 1.38510 D34 -0.41136 0.00002 0.00000 -0.00310 -0.00310 -0.41446 D35 -1.98303 -0.00003 0.00000 -0.00245 -0.00246 -1.98549 D36 1.74679 -0.00001 0.00000 -0.00610 -0.00610 1.74068 D37 -0.05559 0.00002 0.00000 -0.00329 -0.00329 -0.05888 D38 2.70496 0.00001 0.00000 -0.00037 -0.00036 2.70459 D39 1.67625 0.00001 0.00000 0.00033 0.00034 1.67659 D40 2.15462 -0.00003 0.00000 0.00282 0.00283 2.15744 D41 -1.43443 0.00001 0.00000 0.00004 0.00004 -1.43439 D42 -2.46314 0.00001 0.00000 0.00074 0.00074 -2.46240 D43 -1.98477 -0.00002 0.00000 0.00323 0.00323 -1.98154 D44 3.10001 0.00001 0.00000 -0.00268 -0.00268 3.09732 D45 2.07130 0.00001 0.00000 -0.00198 -0.00198 2.06932 D46 2.54966 -0.00002 0.00000 0.00051 0.00051 2.55018 D47 -2.72431 0.00001 0.00000 -0.00260 -0.00260 -2.72691 D48 2.53017 0.00001 0.00000 -0.00190 -0.00190 2.52827 D49 3.00853 -0.00002 0.00000 0.00059 0.00059 3.00913 D50 2.41985 0.00000 0.00000 -0.00047 -0.00047 2.41938 D51 -2.42020 0.00002 0.00000 0.00153 0.00153 -2.41867 D52 3.14110 -0.00001 0.00000 0.00273 0.00273 -3.13935 D53 -3.14072 0.00000 0.00000 -0.00295 -0.00295 3.13951 D54 -1.69759 0.00002 0.00000 -0.00095 -0.00095 -1.69853 D55 -2.41947 -0.00001 0.00000 0.00025 0.00025 -2.41922 D56 1.69832 0.00001 0.00000 -0.00301 -0.00301 1.69531 D57 3.14146 0.00003 0.00000 -0.00101 -0.00101 3.14046 D58 2.41958 0.00001 0.00000 0.00019 0.00019 2.41977 D59 -2.70493 -0.00002 0.00000 -0.00096 -0.00096 -2.70589 D60 -1.67669 0.00000 0.00000 -0.00066 -0.00066 -1.67735 D61 -2.15649 0.00001 0.00000 0.00255 0.00255 -2.15393 D62 1.43483 -0.00002 0.00000 -0.00181 -0.00181 1.43302 D63 2.46307 0.00000 0.00000 -0.00151 -0.00151 2.46156 D64 1.98328 0.00001 0.00000 0.00170 0.00170 1.98498 D65 -3.09876 -0.00001 0.00000 -0.00314 -0.00314 -3.10190 D66 -2.07052 0.00001 0.00000 -0.00284 -0.00284 -2.07337 D67 -2.55032 0.00001 0.00000 0.00037 0.00037 -2.54995 D68 2.72564 -0.00002 0.00000 -0.00349 -0.00348 2.72215 D69 -2.52931 0.00000 0.00000 -0.00319 -0.00319 -2.53250 D70 -3.00910 0.00001 0.00000 0.00003 0.00003 -3.00908 D71 -0.90231 -0.00001 0.00000 -0.00230 -0.00230 -0.90462 D72 0.90232 0.00002 0.00000 0.00190 0.00190 0.90422 D73 2.54956 0.00000 0.00000 -0.00005 -0.00005 2.54952 D74 3.00844 0.00001 0.00000 -0.00041 -0.00041 3.00803 D75 2.15478 -0.00001 0.00000 0.00206 0.00206 2.15685 D76 -1.98459 0.00000 0.00000 0.00304 0.00304 -1.98155 D77 3.10041 -0.00002 0.00000 -0.00369 -0.00369 3.09672 D78 -2.72390 -0.00002 0.00000 -0.00405 -0.00405 -2.72795 D79 2.70563 -0.00004 0.00000 -0.00158 -0.00158 2.70405 D80 -1.43374 -0.00002 0.00000 -0.00060 -0.00061 -1.43435 D81 2.07216 -0.00001 0.00000 -0.00383 -0.00382 2.06833 D82 2.53103 -0.00001 0.00000 -0.00419 -0.00419 2.52684 D83 1.67737 -0.00003 0.00000 -0.00172 -0.00172 1.67566 D84 -2.46199 -0.00002 0.00000 -0.00074 -0.00074 -2.46273 D85 -2.02939 0.00002 0.00000 -0.00108 -0.00108 -2.03047 D86 2.02885 -0.00001 0.00000 0.00214 0.00214 2.03099 D87 -0.41042 -0.00002 0.00000 -0.00425 -0.00425 -0.41466 D88 -0.05441 -0.00004 0.00000 -0.00536 -0.00536 -0.05977 D89 -1.17408 -0.00001 0.00000 -0.00175 -0.00175 -1.17583 D90 1.61277 -0.00004 0.00000 -0.00119 -0.00119 1.61158 D91 -2.33812 -0.00002 0.00000 -0.00458 -0.00458 -2.34270 D92 -1.98212 -0.00004 0.00000 -0.00570 -0.00569 -1.98781 D93 -3.10179 -0.00001 0.00000 -0.00208 -0.00208 -3.10387 D94 -0.31494 -0.00004 0.00000 -0.00153 -0.00153 -0.31646 D95 1.39057 0.00000 0.00000 -0.00503 -0.00502 1.38555 D96 1.74658 -0.00002 0.00000 -0.00614 -0.00614 1.74044 D97 0.62690 0.00001 0.00000 -0.00253 -0.00253 0.62437 D98 -2.86943 -0.00002 0.00000 -0.00197 -0.00197 -2.87140 D99 0.41207 0.00001 0.00000 -0.00308 -0.00309 0.40899 D100 2.34016 -0.00003 0.00000 -0.00041 -0.00041 2.33975 D101 -1.38783 0.00002 0.00000 -0.00093 -0.00094 -1.38877 D102 0.05608 0.00003 0.00000 -0.00278 -0.00279 0.05329 D103 1.98417 -0.00001 0.00000 -0.00011 -0.00011 1.98406 D104 -1.74383 0.00004 0.00000 -0.00064 -0.00064 -1.74446 D105 1.17506 -0.00001 0.00000 -0.00349 -0.00349 1.17158 D106 3.10315 -0.00005 0.00000 -0.00081 -0.00081 3.10235 D107 -0.62484 0.00000 0.00000 -0.00134 -0.00134 -0.62617 D108 -1.61173 0.00001 0.00000 -0.00409 -0.00410 -1.61583 D109 0.31636 -0.00002 0.00000 -0.00142 -0.00142 0.31494 D110 2.87155 0.00002 0.00000 -0.00194 -0.00195 2.86961 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007265 0.001800 NO RMS Displacement 0.001399 0.001200 NO Predicted change in Energy=-2.548607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220972 0.600140 0.072855 2 6 0 -1.501129 0.170678 -0.253820 3 1 0 0.600105 -0.088782 -0.022338 4 1 0 0.047073 1.623260 -0.114159 5 6 0 -2.590919 1.018089 -0.098887 6 1 0 -1.684246 -0.888250 -0.305383 7 1 0 -3.575434 0.648251 -0.326372 8 1 0 -2.465950 2.066880 -0.293825 9 6 0 -2.708420 1.175716 1.911030 10 6 0 -1.429236 1.608477 2.239214 11 1 0 -3.531392 1.862060 2.008598 12 1 0 -2.973805 0.151222 2.095782 13 6 0 -0.338174 0.762056 2.082260 14 1 0 -1.248254 2.667610 2.292190 15 1 0 0.646136 1.132951 2.308849 16 1 0 -0.462415 -0.286732 2.279025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 H 1.076031 2.129809 0.000000 4 H 1.074057 2.127541 1.801490 0.000000 5 C 2.412638 1.389155 3.378410 2.706560 0.000000 6 H 2.121212 1.075881 2.436703 3.056422 2.121043 7 H 3.378478 2.129808 4.250974 3.757424 1.076011 8 H 2.706604 2.127924 3.757828 2.558195 1.074048 9 C 3.146041 2.674739 4.035245 3.448830 2.019510 10 C 2.677640 2.878829 3.480449 2.778141 2.676711 11 H 4.037131 3.478690 4.999975 4.167558 2.457290 12 H 3.445555 2.773046 4.161354 4.021995 2.390530 13 C 2.019322 2.675717 2.456344 2.390469 3.146079 14 H 3.202372 3.575022 4.046129 2.925586 3.200143 15 H 2.456712 3.479079 2.632334 2.543668 4.035953 16 H 2.389983 2.775510 2.542519 3.104026 3.447833 6 7 8 9 10 6 H 0.000000 7 H 2.436774 0.000000 8 H 3.056793 1.801256 0.000000 9 C 3.197088 2.456807 2.390471 0.000000 10 C 3.574025 3.480005 2.775102 1.389712 0.000000 11 H 4.041122 2.631988 2.545245 1.076044 2.129918 12 H 2.917029 2.544764 3.104494 1.074314 2.128347 13 C 3.199415 4.036621 3.446124 2.412157 1.389776 14 H 4.425112 4.043568 2.920810 2.122055 1.075789 15 H 4.043532 5.000098 4.163077 3.378334 2.130292 16 H 2.921277 4.165714 4.021591 2.705312 2.127944 11 12 13 14 15 11 H 0.000000 12 H 1.801520 0.000000 13 C 3.378176 2.705522 0.000000 14 H 2.437633 3.057501 2.122133 0.000000 15 H 4.251294 3.756750 1.075999 2.438066 0.000000 16 H 3.756203 2.555868 1.074294 3.057098 1.801465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977132 1.206380 -0.256085 2 6 0 1.411762 -0.000565 0.277145 3 1 0 1.301253 2.125010 0.200978 4 1 0 0.822814 1.280082 -1.316440 5 6 0 0.976417 -1.206257 -0.258144 6 1 0 1.804209 -0.001643 1.278895 7 1 0 1.301145 -2.125961 0.196275 8 1 0 0.819603 -1.278110 -1.318251 9 6 0 -0.975986 -1.205773 0.258130 10 6 0 -1.413130 -0.000244 -0.277504 11 1 0 -1.301532 -2.125652 -0.195428 12 1 0 -0.819052 -1.276786 1.318545 13 6 0 -0.976185 1.206382 0.255984 14 1 0 -1.807003 -0.001199 -1.278597 15 1 0 -1.300414 2.125639 -0.199665 16 1 0 -0.821090 1.279081 1.316535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905923 4.0357947 2.4723549 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 231.7764853436 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) = -231.619319842 A.U. after 10 cycles Convg = 0.9010D-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 0.000010173 -0.000043314 0.000158039 2 6 0.000033418 0.000053043 -0.000317879 3 1 0.000012343 0.000052844 -0.000006661 4 1 -0.000002487 0.000100241 -0.000139312 5 6 -0.000108649 -0.000093895 0.000124757 6 1 0.000002042 0.000026463 0.000000190 7 1 -0.000012445 0.000014119 0.000042273 8 1 0.000119349 0.000065165 -0.000193180 9 6 0.000135834 0.000319172 0.000257981 10 6 -0.000075608 -0.000791385 -0.000190415 11 1 -0.000055441 -0.000056313 -0.000086072 12 1 0.000097451 0.000102568 0.000138962 13 6 -0.000140478 0.000199966 0.000135055 14 1 -0.000012084 -0.000006153 -0.000025934 15 1 0.000034283 -0.000031607 -0.000008451 16 1 -0.000037701 0.000089085 0.000110648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791385 RMS 0.000162661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185251 RMS 0.000034567 Search for a saddle point. Step number 12 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02655 -0.00183 0.00480 0.00734 0.00756 Eigenvalues --- 0.00825 0.00920 0.00995 0.01097 0.01112 Eigenvalues --- 0.01135 0.01198 0.01208 0.01335 0.01474 Eigenvalues --- 0.01648 0.01727 0.01910 0.02193 0.02687 Eigenvalues --- 0.03204 0.03520 0.03768 0.04722 0.05590 Eigenvalues --- 0.05734 0.05931 0.06952 0.16687 0.21241 Eigenvalues --- 0.23382 0.25064 0.25443 0.26296 0.27083 Eigenvalues --- 0.28409 0.30853 0.30888 0.31262 0.32456 Eigenvalues --- 0.33130 0.39083 Eigenvectors required to have negative eigenvalues: R21 R5 R8 R25 R23 1 -0.30673 0.29938 0.19125 -0.18393 -0.17969 R18 R16 R7 R24 D94 1 0.17389 0.16990 0.14532 -0.14016 -0.13693 RFO step: Lambda0=6.651994578D-09 Lambda=-1.83300054D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.03084002 RMS(Int)= 0.00132325 Iteration 2 RMS(Cart)= 0.00067223 RMS(Int)= 0.00073594 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00073594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62526 0.00005 0.00000 0.00464 0.00607 2.63133 R2 2.03340 -0.00003 0.00000 0.00049 0.00065 2.03405 R3 2.02967 0.00002 0.00000 0.00261 0.00303 2.03270 R4 5.06001 -0.00006 0.00000 0.02875 0.02769 5.08769 R5 3.81597 0.00003 0.00000 0.02234 0.02223 3.83820 R6 6.05161 -0.00007 0.00000 0.07789 0.07708 6.12868 R7 4.64251 0.00001 0.00000 0.01848 0.01912 4.66163 R8 4.51641 0.00002 0.00000 0.01482 0.01548 4.53189 R9 2.62512 0.00004 0.00000 -0.00117 0.00031 2.62543 R10 2.03312 -0.00003 0.00000 -0.00081 -0.00081 2.03231 R11 5.05452 0.00004 0.00000 -0.00485 -0.00597 5.04855 R12 5.44020 -0.00007 0.00000 -0.00393 -0.00396 5.43624 R13 5.24030 0.00001 0.00000 -0.07011 -0.07037 5.16993 R14 5.05637 0.00001 0.00000 0.05853 0.05734 5.11372 R15 5.24495 0.00001 0.00000 0.12531 0.12438 5.36933 R16 4.64182 0.00003 0.00000 0.02104 0.02177 4.66359 R17 5.24993 0.00001 0.00000 0.09399 0.09318 5.34311 R18 4.51733 0.00007 0.00000 0.01063 0.01126 4.52859 R19 2.03337 -0.00002 0.00000 0.00014 0.00059 2.03395 R20 2.02966 0.00001 0.00000 0.00296 0.00332 2.03298 R21 3.81632 0.00004 0.00000 0.02310 0.02272 3.83904 R22 5.05825 -0.00006 0.00000 -0.03965 -0.04052 5.01773 R23 4.64360 -0.00001 0.00000 0.01956 0.01990 4.66350 R24 4.51745 0.00002 0.00000 0.03190 0.03202 4.54947 R25 4.64269 0.00003 0.00000 0.01932 0.01975 4.66244 R26 4.51733 0.00009 0.00000 0.04308 0.04308 4.56042 R27 5.24418 0.00001 0.00000 -0.09061 -0.09071 5.15347 R28 2.62618 -0.00019 0.00000 -0.01617 -0.01466 2.61152 R29 2.03343 -0.00001 0.00000 -0.00016 0.00029 2.03372 R30 2.03016 -0.00007 0.00000 -0.00341 -0.00282 2.02734 R31 2.62630 -0.00017 0.00000 -0.01089 -0.00912 2.61717 R32 2.03295 0.00004 0.00000 0.00331 0.00401 2.03695 R33 2.03334 0.00001 0.00000 0.00048 0.00067 2.03401 R34 2.03012 -0.00006 0.00000 -0.00599 -0.00587 2.02426 A1 2.07650 0.00002 0.00000 -0.00315 -0.00329 2.07321 A2 2.07545 -0.00003 0.00000 -0.00536 -0.00521 2.07024 A3 1.63779 -0.00001 0.00000 -0.03046 -0.03014 1.60765 A4 2.22221 -0.00002 0.00000 0.01534 0.01254 2.23475 A5 1.98673 0.00001 0.00000 0.00094 0.00104 1.98778 A6 2.28763 -0.00002 0.00000 -0.00858 -0.00946 2.27817 A7 2.37379 -0.00001 0.00000 0.01463 0.01308 2.38687 A8 1.52082 0.00000 0.00000 0.02900 0.03019 1.55102 A9 1.49188 0.00003 0.00000 -0.02445 -0.02340 1.46849 A10 1.14366 0.00002 0.00000 0.04089 0.04127 1.18493 A11 1.43417 0.00003 0.00000 -0.03259 -0.03170 1.40247 A12 2.14054 0.00000 0.00000 -0.01457 -0.01564 2.12491 A13 0.85161 -0.00001 0.00000 -0.00669 -0.00626 0.84535 A14 0.85968 -0.00005 0.00000 -0.01019 -0.00955 0.85014 A15 0.70747 -0.00002 0.00000 -0.01782 -0.01697 0.69050 A16 0.85322 -0.00002 0.00000 -0.01627 -0.01554 0.83768 A17 1.12346 -0.00004 0.00000 -0.02034 -0.01961 1.10385 A18 0.76118 -0.00001 0.00000 -0.00291 -0.00295 0.75824 A19 2.10377 0.00000 0.00000 -0.00091 -0.00186 2.10192 A20 2.06278 0.00000 0.00000 0.00299 0.00324 2.06602 A21 1.68047 -0.00003 0.00000 0.00928 0.00843 1.68890 A22 1.86743 -0.00006 0.00000 -0.01109 -0.01250 1.85492 A23 2.06261 0.00000 0.00000 -0.00047 0.00000 2.06262 A24 1.67978 -0.00003 0.00000 -0.01700 -0.01791 1.66187 A25 1.86748 -0.00004 0.00000 -0.00474 -0.00626 1.86121 A26 1.90900 0.00001 0.00000 -0.01884 -0.01892 1.89008 A27 2.13806 -0.00003 0.00000 0.00634 0.00605 2.14411 A28 1.51408 0.00002 0.00000 -0.02108 -0.02040 1.49368 A29 1.91065 0.00000 0.00000 0.03526 0.03514 1.94579 A30 1.51600 0.00001 0.00000 0.04407 0.04420 1.56020 A31 0.93539 -0.00005 0.00000 -0.00457 -0.00415 0.93124 A32 1.03821 -0.00005 0.00000 -0.01068 -0.01036 1.02786 A33 0.77133 -0.00006 0.00000 -0.00193 -0.00158 0.76975 A34 0.77086 -0.00004 0.00000 -0.01305 -0.01272 0.75814 A35 1.03866 -0.00007 0.00000 -0.00497 -0.00462 1.03403 A36 0.95742 -0.00006 0.00000 -0.00920 -0.00886 0.94857 A37 2.07663 0.00003 0.00000 0.01228 0.01210 2.08874 A38 2.07619 -0.00007 0.00000 -0.01541 -0.01462 2.06157 A39 2.22109 -0.00001 0.00000 -0.01286 -0.01529 2.20580 A40 1.98637 0.00003 0.00000 0.00396 0.00363 1.99000 A41 2.28839 -0.00003 0.00000 0.00483 0.00371 2.29210 A42 1.51996 -0.00001 0.00000 -0.03153 -0.03033 1.48963 A43 1.49363 0.00003 0.00000 0.03596 0.03669 1.53032 A44 1.43519 0.00005 0.00000 0.04641 0.04708 1.48228 A45 2.14048 0.00001 0.00000 0.01448 0.01207 2.15255 A46 0.85157 -0.00001 0.00000 0.00538 0.00571 0.85727 A47 0.86000 -0.00007 0.00000 -0.00543 -0.00493 0.85507 A48 0.76102 -0.00001 0.00000 -0.00412 -0.00403 0.75699 A49 0.85201 0.00001 0.00000 0.00214 0.00254 0.85455 A50 0.86028 -0.00002 0.00000 -0.00628 -0.00561 0.85467 A51 2.28931 -0.00002 0.00000 0.00293 0.00164 2.29095 A52 0.76100 0.00000 0.00000 -0.00363 -0.00359 0.75741 A53 2.22277 0.00001 0.00000 -0.02558 -0.02763 2.19514 A54 1.52039 -0.00003 0.00000 -0.03136 -0.03021 1.49018 A55 1.43508 0.00004 0.00000 0.04166 0.04234 1.47741 A56 1.49414 0.00001 0.00000 0.03662 0.03737 1.53151 A57 2.14027 0.00001 0.00000 0.01004 0.00756 2.14783 A58 2.07595 0.00007 0.00000 0.02146 0.02147 2.09742 A59 2.07571 -0.00008 0.00000 -0.01485 -0.01450 2.06121 A60 1.98640 0.00001 0.00000 0.00377 0.00343 1.98983 A61 0.93486 0.00003 0.00000 0.00149 0.00188 0.93674 A62 1.03828 0.00000 0.00000 -0.00070 -0.00034 1.03793 A63 1.67803 0.00006 0.00000 0.00068 -0.00024 1.67778 A64 0.77037 0.00001 0.00000 -0.00601 -0.00575 0.76462 A65 0.77090 0.00000 0.00000 0.00311 0.00348 0.77438 A66 2.13951 -0.00002 0.00000 0.00274 0.00235 2.14187 A67 1.03777 0.00001 0.00000 -0.00411 -0.00384 1.03393 A68 0.95749 -0.00002 0.00000 -0.00725 -0.00695 0.95055 A69 1.86581 0.00004 0.00000 0.01285 0.01175 1.87755 A70 1.51785 -0.00003 0.00000 0.03496 0.03537 1.55322 A71 1.67874 0.00005 0.00000 0.02506 0.02410 1.70284 A72 1.91047 -0.00002 0.00000 -0.02609 -0.02637 1.88409 A73 1.86586 0.00002 0.00000 0.00250 0.00053 1.86638 A74 1.51594 -0.00003 0.00000 -0.03136 -0.03079 1.48515 A75 2.10168 0.00009 0.00000 0.02076 0.01966 2.12134 A76 2.06356 -0.00005 0.00000 -0.01147 -0.01108 2.05248 A77 2.06359 -0.00003 0.00000 -0.00239 -0.00209 2.06150 A78 0.85187 0.00001 0.00000 -0.00798 -0.00758 0.84428 A79 0.85989 0.00000 0.00000 -0.00786 -0.00734 0.85254 A80 2.28847 0.00000 0.00000 -0.01132 -0.01240 2.27607 A81 0.76119 -0.00001 0.00000 -0.00199 -0.00196 0.75922 A82 2.22383 0.00000 0.00000 0.00496 0.00212 2.22596 A83 1.52117 -0.00002 0.00000 0.02777 0.02890 1.55007 A84 1.43331 0.00003 0.00000 -0.02592 -0.02499 1.40832 A85 1.49260 0.00000 0.00000 -0.02916 -0.02826 1.46433 A86 2.13962 0.00001 0.00000 -0.00655 -0.00754 2.13208 A87 2.07653 0.00004 0.00000 0.00028 -0.00001 2.07652 A88 2.07499 -0.00004 0.00000 -0.00830 -0.00783 2.06716 A89 1.98640 -0.00001 0.00000 0.00425 0.00429 1.99068 D1 3.10233 -0.00002 0.00000 -0.02651 -0.02726 3.07507 D2 0.31410 0.00000 0.00000 -0.03151 -0.03169 0.28241 D3 2.33797 -0.00001 0.00000 -0.04690 -0.04764 2.29033 D4 1.98160 0.00000 0.00000 -0.06182 -0.06184 1.91976 D5 -0.62467 -0.00003 0.00000 -0.04010 -0.04037 -0.66505 D6 2.87028 0.00000 0.00000 -0.04510 -0.04480 2.82548 D7 -1.38903 -0.00002 0.00000 -0.06049 -0.06075 -1.44979 D8 -1.74540 -0.00001 0.00000 -0.07541 -0.07495 -1.82035 D9 0.49357 -0.00001 0.00000 -0.00939 -0.00908 0.48449 D10 -2.29466 0.00002 0.00000 -0.01439 -0.01351 -2.30817 D11 -0.27079 0.00000 0.00000 -0.02978 -0.02946 -0.30025 D12 -0.62716 0.00001 0.00000 -0.04470 -0.04366 -0.67082 D13 1.17355 -0.00003 0.00000 -0.08119 -0.08216 1.09139 D14 -1.61468 0.00000 0.00000 -0.08619 -0.08660 -1.70128 D15 0.40919 -0.00001 0.00000 -0.10158 -0.10254 0.30664 D16 0.05282 0.00000 0.00000 -0.11650 -0.11674 -0.06392 D17 -2.54836 -0.00001 0.00000 0.02058 0.02007 -2.52829 D18 -3.00709 -0.00002 0.00000 0.01180 0.01135 -2.99573 D19 -2.15241 -0.00003 0.00000 0.07236 0.07256 -2.07985 D20 -3.10097 -0.00002 0.00000 -0.08254 -0.08254 3.09968 D21 2.72350 -0.00003 0.00000 -0.09132 -0.09126 2.63224 D22 -2.70502 -0.00005 0.00000 -0.03076 -0.03005 -2.73507 D23 -2.07221 -0.00001 0.00000 -0.07833 -0.07885 -2.15106 D24 -2.53093 -0.00002 0.00000 -0.08711 -0.08757 -2.61850 D25 -1.67626 -0.00004 0.00000 -0.02654 -0.02636 -1.70262 D26 -3.10400 0.00004 0.00000 -0.02287 -0.02207 -3.12606 D27 0.62217 0.00004 0.00000 -0.02568 -0.02522 0.59695 D28 -1.17739 0.00004 0.00000 -0.06986 -0.06904 -1.24643 D29 -0.31573 0.00001 0.00000 -0.01719 -0.01700 -0.33274 D30 -2.87275 0.00001 0.00000 -0.02000 -0.02016 -2.89290 D31 1.61088 0.00001 0.00000 -0.06418 -0.06398 1.54690 D32 -2.34107 0.00003 0.00000 -0.04820 -0.04742 -2.38850 D33 1.38510 0.00004 0.00000 -0.05100 -0.05058 1.33452 D34 -0.41446 0.00003 0.00000 -0.09519 -0.09440 -0.50886 D35 -1.98549 0.00002 0.00000 -0.06678 -0.06615 -2.05164 D36 1.74068 0.00003 0.00000 -0.06958 -0.06930 1.67138 D37 -0.05888 0.00002 0.00000 -0.11377 -0.11313 -0.17200 D38 2.70459 0.00000 0.00000 -0.02284 -0.02304 2.68155 D39 1.67659 0.00000 0.00000 -0.01985 -0.01952 1.65706 D40 2.15744 0.00004 0.00000 0.08589 0.08636 2.24381 D41 -1.43439 -0.00001 0.00000 -0.02170 -0.02212 -1.45651 D42 -2.46240 -0.00002 0.00000 -0.01871 -0.01861 -2.48101 D43 -1.98154 0.00003 0.00000 0.08702 0.08727 -1.89426 D44 3.09732 0.00000 0.00000 -0.07811 -0.07854 3.01879 D45 2.06932 0.00000 0.00000 -0.07512 -0.07502 1.99430 D46 2.55018 0.00004 0.00000 0.03061 0.03086 2.58104 D47 -2.72691 0.00000 0.00000 -0.08575 -0.08624 -2.81315 D48 2.52827 0.00000 0.00000 -0.08276 -0.08272 2.44555 D49 3.00913 0.00005 0.00000 0.02298 0.02316 3.03229 D50 2.41938 0.00001 0.00000 0.00801 0.00806 2.42744 D51 -2.41867 -0.00003 0.00000 -0.00169 -0.00173 -2.42040 D52 -3.13935 0.00000 0.00000 0.07874 0.07911 -3.06024 D53 3.13951 0.00000 0.00000 -0.06489 -0.06515 3.07436 D54 -1.69853 -0.00004 0.00000 -0.07459 -0.07495 -1.77348 D55 -2.41922 -0.00001 0.00000 0.00584 0.00589 -2.41332 D56 1.69531 0.00002 0.00000 -0.06285 -0.06301 1.63231 D57 3.14046 -0.00003 0.00000 -0.07255 -0.07280 3.06765 D58 2.41977 0.00001 0.00000 0.00788 0.00804 2.42781 D59 -2.70589 0.00000 0.00000 -0.02244 -0.02239 -2.72828 D60 -1.67735 -0.00001 0.00000 -0.01748 -0.01778 -1.69513 D61 -2.15393 -0.00003 0.00000 0.08120 0.08079 -2.07314 D62 1.43302 0.00002 0.00000 -0.02621 -0.02597 1.40705 D63 2.46156 0.00001 0.00000 -0.02125 -0.02136 2.44020 D64 1.98498 -0.00001 0.00000 0.07743 0.07721 2.06219 D65 -3.10190 0.00002 0.00000 -0.07523 -0.07546 3.10582 D66 -2.07337 0.00001 0.00000 -0.07027 -0.07085 -2.14421 D67 -2.54995 -0.00001 0.00000 0.02841 0.02773 -2.52222 D68 2.72215 0.00002 0.00000 -0.08108 -0.08121 2.64095 D69 -2.53250 0.00000 0.00000 -0.07612 -0.07660 -2.60909 D70 -3.00908 -0.00002 0.00000 0.02256 0.02198 -2.98710 D71 -0.90462 -0.00001 0.00000 -0.05151 -0.05203 -0.95664 D72 0.90422 0.00000 0.00000 0.05856 0.05886 0.96307 D73 2.54952 0.00002 0.00000 0.03169 0.03189 2.58141 D74 3.00803 0.00002 0.00000 0.02710 0.02722 3.03525 D75 2.15685 0.00003 0.00000 0.08792 0.08871 2.24555 D76 -1.98155 0.00001 0.00000 0.08822 0.08841 -1.89314 D77 3.09672 0.00004 0.00000 -0.07339 -0.07366 3.02306 D78 -2.72795 0.00004 0.00000 -0.07799 -0.07834 -2.80629 D79 2.70405 0.00005 0.00000 -0.01717 -0.01685 2.68720 D80 -1.43435 0.00003 0.00000 -0.01687 -0.01715 -1.45150 D81 2.06833 0.00002 0.00000 -0.06774 -0.06765 2.00068 D82 2.52684 0.00002 0.00000 -0.07234 -0.07233 2.45452 D83 1.67566 0.00003 0.00000 -0.01152 -0.01084 1.66482 D84 -2.46273 0.00001 0.00000 -0.01122 -0.01114 -2.47387 D85 -2.03047 -0.00002 0.00000 -0.07031 -0.07076 -2.10123 D86 2.03099 0.00002 0.00000 0.06139 0.06188 2.09287 D87 -0.41466 0.00004 0.00000 -0.08905 -0.08812 -0.50278 D88 -0.05977 0.00006 0.00000 -0.10150 -0.10096 -0.16073 D89 -1.17583 0.00002 0.00000 -0.07773 -0.07672 -1.25255 D90 1.61158 0.00003 0.00000 -0.05667 -0.05622 1.55536 D91 -2.34270 0.00002 0.00000 -0.04052 -0.03983 -2.38254 D92 -1.98781 0.00004 0.00000 -0.05297 -0.05268 -2.04049 D93 -3.10387 -0.00001 0.00000 -0.02919 -0.02844 -3.13231 D94 -0.31646 0.00001 0.00000 -0.00813 -0.00794 -0.32440 D95 1.38555 0.00002 0.00000 -0.06076 -0.06030 1.32525 D96 1.74044 0.00005 0.00000 -0.07321 -0.07314 1.66730 D97 0.62437 0.00000 0.00000 -0.04944 -0.04890 0.57547 D98 -2.87140 0.00002 0.00000 -0.02838 -0.02841 -2.89980 D99 0.40899 -0.00002 0.00000 -0.10394 -0.10454 0.30445 D100 2.33975 0.00000 0.00000 -0.05664 -0.05776 2.28199 D101 -1.38877 -0.00002 0.00000 -0.06216 -0.06279 -1.45155 D102 0.05329 -0.00004 0.00000 -0.12484 -0.12474 -0.07145 D103 1.98406 -0.00003 0.00000 -0.07753 -0.07797 1.90609 D104 -1.74446 -0.00005 0.00000 -0.08305 -0.08299 -1.82746 D105 1.17158 0.00001 0.00000 -0.06883 -0.06893 1.10264 D106 3.10235 0.00002 0.00000 -0.02153 -0.02216 3.08019 D107 -0.62617 0.00000 0.00000 -0.02704 -0.02718 -0.65336 D108 -1.61583 -0.00001 0.00000 -0.08808 -0.08778 -1.70361 D109 0.31494 0.00001 0.00000 -0.04078 -0.04100 0.27394 D110 2.86961 -0.00001 0.00000 -0.04630 -0.04603 2.82358 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.159431 0.001800 NO RMS Displacement 0.030883 0.001200 NO Predicted change in Energy=-4.810462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223819 0.561997 0.072135 2 6 0 -1.518142 0.171701 -0.261459 3 1 0 0.570748 -0.160308 -0.002168 4 1 0 0.082249 1.570168 -0.144560 5 6 0 -2.581390 1.051831 -0.103089 6 1 0 -1.734463 -0.879844 -0.325178 7 1 0 -3.578886 0.732619 -0.351229 8 1 0 -2.402111 2.099115 -0.271651 9 6 0 -2.712386 1.142707 1.922177 10 6 0 -1.446632 1.601660 2.233676 11 1 0 -3.565415 1.788795 2.036703 12 1 0 -2.926922 0.103895 2.082766 13 6 0 -0.328115 0.798287 2.086732 14 1 0 -1.302052 2.668346 2.289970 15 1 0 0.643605 1.215654 2.286985 16 1 0 -0.413302 -0.242997 2.323207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392439 0.000000 3 H 1.076375 2.130944 0.000000 4 H 1.075659 2.128527 1.803733 0.000000 5 C 2.414287 1.389319 3.378674 2.713921 0.000000 6 H 2.125749 1.075454 2.436404 3.055425 2.120844 7 H 3.385974 2.137605 4.258946 3.761397 1.076321 8 H 2.688099 2.120479 3.743729 2.543222 1.075807 9 C 3.154812 2.671579 4.022426 3.502014 2.031531 10 C 2.692290 2.876733 3.489033 2.827450 2.655270 11 H 4.065811 3.476761 5.006380 4.255720 2.467818 12 H 3.399891 2.735809 4.080496 4.020702 2.407475 13 C 2.031086 2.706062 2.467865 2.396427 3.152276 14 H 3.243159 3.576272 4.094210 3.008192 3.158569 15 H 2.466830 3.501079 2.671853 2.520558 4.017448 16 H 2.398175 2.841328 2.526373 3.102098 3.502013 6 7 8 9 10 6 H 0.000000 7 H 2.450023 0.000000 8 H 3.053329 1.805117 0.000000 9 C 3.177680 2.467259 2.413269 0.000000 10 C 3.576093 3.461716 2.727098 1.381956 0.000000 11 H 4.006557 2.611112 2.603473 1.076200 2.136132 12 H 2.861450 2.597052 3.130433 1.072821 2.111240 13 C 3.257491 4.063924 3.399350 2.414632 1.384948 14 H 4.428953 3.988351 2.845357 2.109950 1.077910 15 H 4.107276 5.002292 4.074740 3.376548 2.126248 16 H 3.027373 4.257389 4.021709 2.714182 2.116257 11 12 13 14 15 11 H 0.000000 12 H 1.802411 0.000000 13 C 3.385812 2.689980 0.000000 14 H 2.441427 3.042950 2.118249 0.000000 15 H 4.255230 3.745181 1.076354 2.428148 0.000000 16 H 3.761128 2.548810 1.071190 3.044158 1.801673 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999458 1.204881 -0.218324 2 6 0 1.416976 -0.026400 0.280188 3 1 0 1.319627 2.102319 0.282356 4 1 0 0.882576 1.317325 -1.281685 5 6 0 0.960895 -1.208010 -0.290769 6 1 0 1.814809 -0.065252 1.278597 7 1 0 1.280187 -2.153092 0.113386 8 1 0 0.783368 -1.222996 -1.351722 9 6 0 -0.986093 -1.193667 0.289015 10 6 0 -1.405578 -0.003843 -0.275037 11 1 0 -1.320644 -2.132440 -0.117170 12 1 0 -0.804454 -1.215379 1.346125 13 6 0 -0.984187 1.219915 0.217838 14 1 0 -1.802682 -0.038619 -1.276531 15 1 0 -1.290591 2.119254 -0.287972 16 1 0 -0.871026 1.331628 1.277160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897867 4.0149396 2.4639860 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 231.5972696403 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) = -231.618685955 A.U. after 12 cycles Convg = 0.9534D-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 -0.001750226 0.001104987 -0.000374541 2 6 0.000684106 0.000145206 0.001096644 3 1 -0.000039328 0.000528072 -0.000342516 4 1 -0.000168385 -0.000694610 0.001113660 5 6 0.001759926 -0.000031750 -0.001636104 6 1 0.000068055 -0.000337160 0.000573712 7 1 0.000658008 -0.000501743 0.000303653 8 1 -0.001592914 -0.000719834 0.000962206 9 6 -0.002191923 -0.003480400 -0.001799763 10 6 0.001342425 0.010980024 0.003958281 11 1 0.001411406 0.000679034 -0.000073899 12 1 -0.001938670 -0.001068034 -0.000485799 13 6 0.001195569 -0.002336379 -0.002318267 14 1 0.000471498 -0.000974470 -0.000671176 15 1 -0.000520934 -0.000398192 0.000374423 16 1 0.000611386 -0.002894751 -0.000680513 ------------------------------------------------------------------- Cartesian Forces: Max 0.010980024 RMS 0.002085161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002262803 RMS 0.000473901 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02651 0.00131 0.00480 0.00731 0.00758 Eigenvalues --- 0.00829 0.00919 0.00993 0.01095 0.01110 Eigenvalues --- 0.01131 0.01195 0.01206 0.01334 0.01473 Eigenvalues --- 0.01666 0.01724 0.01909 0.02193 0.02690 Eigenvalues --- 0.03195 0.03511 0.03772 0.04704 0.05559 Eigenvalues --- 0.05760 0.05940 0.07038 0.16632 0.21180 Eigenvalues --- 0.23341 0.24877 0.25344 0.26243 0.26998 Eigenvalues --- 0.28337 0.30701 0.30818 0.31138 0.32317 Eigenvalues --- 0.32912 0.39082 Eigenvectors required to have negative eigenvalues: R21 R5 R8 R25 R23 1 -0.30591 0.29958 0.19314 -0.18435 -0.18033 R18 R16 R7 R24 D94 1 0.17511 0.16952 0.14485 -0.13912 -0.13691 RFO step: Lambda0=1.714890156D-06 Lambda=-9.49340508D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01896419 RMS(Int)= 0.00050623 Iteration 2 RMS(Cart)= 0.00025956 RMS(Int)= 0.00028373 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00028373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63133 -0.00133 0.00000 -0.00723 -0.00674 2.62459 R2 2.03405 0.00004 0.00000 -0.00083 -0.00080 2.03326 R3 2.03270 -0.00010 0.00000 -0.00347 -0.00328 2.02942 R4 5.08769 0.00064 0.00000 -0.01018 -0.01060 5.07709 R5 3.83820 -0.00037 0.00000 -0.01477 -0.01482 3.82337 R6 6.12868 0.00014 0.00000 -0.04498 -0.04526 6.08343 R7 4.66163 -0.00012 0.00000 -0.01574 -0.01547 4.64616 R8 4.53189 0.00015 0.00000 -0.01234 -0.01212 4.51977 R9 2.62543 -0.00126 0.00000 -0.00262 -0.00209 2.62334 R10 2.03231 0.00028 0.00000 0.00070 0.00070 2.03301 R11 5.04855 -0.00023 0.00000 -0.00225 -0.00268 5.04587 R12 5.43624 0.00109 0.00000 0.00777 0.00776 5.44400 R13 5.16993 0.00046 0.00000 0.03951 0.03943 5.20936 R14 5.11372 -0.00027 0.00000 -0.03841 -0.03883 5.07488 R15 5.36933 0.00024 0.00000 -0.07881 -0.07919 5.29014 R16 4.66359 -0.00057 0.00000 -0.01548 -0.01520 4.64839 R17 5.34311 -0.00017 0.00000 -0.05164 -0.05196 5.29115 R18 4.52859 -0.00073 0.00000 -0.00906 -0.00884 4.51975 R19 2.03395 -0.00018 0.00000 -0.00115 -0.00097 2.03298 R20 2.03298 0.00001 0.00000 -0.00291 -0.00278 2.03020 R21 3.83904 -0.00019 0.00000 -0.01704 -0.01720 3.82183 R22 5.01773 0.00079 0.00000 0.03060 0.03032 5.04805 R23 4.66350 -0.00008 0.00000 -0.01878 -0.01871 4.64479 R24 4.54947 0.00009 0.00000 -0.02074 -0.02072 4.52875 R25 4.66244 -0.00059 0.00000 -0.01726 -0.01713 4.64531 R26 4.56042 -0.00061 0.00000 -0.03127 -0.03130 4.52912 R27 5.15347 0.00010 0.00000 0.05775 0.05781 5.21128 R28 2.61152 0.00226 0.00000 0.01310 0.01372 2.62524 R29 2.03372 -0.00052 0.00000 -0.00096 -0.00080 2.03292 R30 2.02734 0.00093 0.00000 0.00275 0.00302 2.03036 R31 2.61717 0.00219 0.00000 0.00886 0.00953 2.62671 R32 2.03695 -0.00120 0.00000 -0.00493 -0.00469 2.03226 R33 2.03401 -0.00038 0.00000 -0.00097 -0.00090 2.03311 R34 2.02426 0.00161 0.00000 0.00617 0.00622 2.03048 A1 2.07321 -0.00026 0.00000 0.00101 0.00095 2.07416 A2 2.07024 0.00046 0.00000 0.00511 0.00512 2.07536 A3 1.60765 0.00028 0.00000 0.01812 0.01824 1.62589 A4 2.23475 0.00040 0.00000 -0.00615 -0.00720 2.22755 A5 1.98778 -0.00029 0.00000 -0.00112 -0.00104 1.98673 A6 2.27817 0.00032 0.00000 0.00614 0.00581 2.28398 A7 2.38687 0.00021 0.00000 -0.00641 -0.00699 2.37988 A8 1.55102 -0.00005 0.00000 -0.01911 -0.01868 1.53233 A9 1.46849 -0.00050 0.00000 0.01136 0.01176 1.48025 A10 1.18493 -0.00016 0.00000 -0.02547 -0.02534 1.15958 A11 1.40247 -0.00031 0.00000 0.01802 0.01836 1.42083 A12 2.12491 0.00010 0.00000 0.01072 0.01043 2.13534 A13 0.84535 0.00015 0.00000 0.00336 0.00352 0.84887 A14 0.85014 0.00091 0.00000 0.00755 0.00780 0.85794 A15 0.69050 0.00035 0.00000 0.01064 0.01093 0.70143 A16 0.83768 0.00025 0.00000 0.00965 0.00991 0.84760 A17 1.10385 0.00073 0.00000 0.01383 0.01408 1.11793 A18 0.75824 0.00019 0.00000 0.00226 0.00225 0.76049 A19 2.10192 0.00001 0.00000 0.00240 0.00205 2.10397 A20 2.06602 0.00002 0.00000 -0.00244 -0.00236 2.06367 A21 1.68890 0.00030 0.00000 -0.00327 -0.00358 1.68532 A22 1.85492 0.00060 0.00000 0.01070 0.01020 1.86512 A23 2.06262 0.00003 0.00000 -0.00138 -0.00120 2.06142 A24 1.66187 0.00035 0.00000 0.01241 0.01205 1.67393 A25 1.86121 0.00065 0.00000 0.00711 0.00653 1.86775 A26 1.89008 -0.00010 0.00000 0.00756 0.00752 1.89760 A27 2.14411 0.00029 0.00000 -0.00639 -0.00649 2.13761 A28 1.49368 -0.00030 0.00000 0.00723 0.00753 1.50120 A29 1.94579 -0.00009 0.00000 -0.02444 -0.02447 1.92132 A30 1.56020 -0.00040 0.00000 -0.03093 -0.03093 1.52927 A31 0.93124 0.00054 0.00000 0.00289 0.00303 0.93427 A32 1.02786 0.00074 0.00000 0.00779 0.00790 1.03576 A33 0.76975 0.00071 0.00000 0.00286 0.00298 0.77273 A34 0.75814 0.00076 0.00000 0.00972 0.00982 0.76796 A35 1.03403 0.00077 0.00000 0.00416 0.00428 1.03832 A36 0.94857 0.00084 0.00000 0.00735 0.00746 0.95603 A37 2.08874 -0.00038 0.00000 -0.00836 -0.00845 2.08029 A38 2.06157 0.00084 0.00000 0.01257 0.01290 2.07447 A39 2.20580 0.00026 0.00000 0.01015 0.00928 2.21508 A40 1.99000 -0.00043 0.00000 -0.00324 -0.00337 1.98663 A41 2.29210 0.00025 0.00000 -0.00232 -0.00272 2.28938 A42 1.48963 0.00012 0.00000 0.01694 0.01743 1.50707 A43 1.53032 -0.00060 0.00000 -0.02529 -0.02505 1.50527 A44 1.48228 -0.00063 0.00000 -0.03150 -0.03128 1.45100 A45 2.15255 -0.00007 0.00000 -0.00650 -0.00756 2.14499 A46 0.85727 0.00007 0.00000 -0.00381 -0.00370 0.85357 A47 0.85507 0.00085 0.00000 0.00483 0.00498 0.86006 A48 0.75699 0.00003 0.00000 0.00277 0.00283 0.75982 A49 0.85455 -0.00032 0.00000 -0.00137 -0.00123 0.85332 A50 0.85467 0.00004 0.00000 0.00483 0.00509 0.85976 A51 2.29095 -0.00005 0.00000 -0.00148 -0.00198 2.28897 A52 0.75741 -0.00004 0.00000 0.00247 0.00250 0.75991 A53 2.19514 -0.00025 0.00000 0.02102 0.02035 2.21548 A54 1.49018 0.00042 0.00000 0.01619 0.01665 1.50683 A55 1.47741 -0.00046 0.00000 -0.02718 -0.02695 1.45047 A56 1.53151 -0.00028 0.00000 -0.02638 -0.02613 1.50538 A57 2.14783 -0.00009 0.00000 -0.00209 -0.00320 2.14463 A58 2.09742 -0.00083 0.00000 -0.01687 -0.01682 2.08061 A59 2.06121 0.00114 0.00000 0.01362 0.01366 2.07487 A60 1.98983 -0.00019 0.00000 -0.00378 -0.00390 1.98593 A61 0.93674 -0.00064 0.00000 -0.00314 -0.00300 0.93374 A62 1.03793 -0.00023 0.00000 -0.00004 0.00007 1.03801 A63 1.67778 -0.00092 0.00000 -0.00494 -0.00525 1.67253 A64 0.76462 -0.00022 0.00000 0.00236 0.00244 0.76706 A65 0.77438 -0.00013 0.00000 -0.00237 -0.00224 0.77214 A66 2.14187 0.00005 0.00000 -0.00376 -0.00391 2.13796 A67 1.03393 -0.00037 0.00000 0.00112 0.00120 1.03512 A68 0.95055 0.00003 0.00000 0.00517 0.00525 0.95580 A69 1.87755 -0.00060 0.00000 -0.01080 -0.01113 1.86643 A70 1.55322 0.00020 0.00000 -0.02303 -0.02286 1.53036 A71 1.70284 -0.00092 0.00000 -0.01850 -0.01886 1.68398 A72 1.88409 0.00033 0.00000 0.01461 0.01447 1.89857 A73 1.86638 -0.00040 0.00000 -0.00131 -0.00218 1.86421 A74 1.48515 0.00031 0.00000 0.01690 0.01719 1.50234 A75 2.12134 -0.00130 0.00000 -0.01936 -0.01973 2.10162 A76 2.05248 0.00068 0.00000 0.01019 0.01028 2.06275 A77 2.06150 0.00046 0.00000 0.00307 0.00308 2.06458 A78 0.84428 -0.00026 0.00000 0.00409 0.00422 0.84851 A79 0.85254 -0.00009 0.00000 0.00453 0.00471 0.85725 A80 2.27607 -0.00005 0.00000 0.00684 0.00644 2.28251 A81 0.75922 0.00002 0.00000 0.00105 0.00107 0.76029 A82 2.22596 -0.00015 0.00000 0.00280 0.00170 2.22765 A83 1.55007 0.00026 0.00000 -0.01920 -0.01879 1.53129 A84 1.40832 -0.00037 0.00000 0.01168 0.01200 1.42032 A85 1.46433 0.00003 0.00000 0.01492 0.01527 1.47960 A86 2.13208 -0.00024 0.00000 0.00296 0.00268 2.13475 A87 2.07652 -0.00059 0.00000 -0.00208 -0.00218 2.07435 A88 2.06716 0.00092 0.00000 0.00923 0.00939 2.07655 A89 1.99068 -0.00018 0.00000 -0.00471 -0.00468 1.98600 D1 3.07507 0.00045 0.00000 0.01729 0.01702 3.09208 D2 0.28241 0.00026 0.00000 0.02211 0.02204 0.30445 D3 2.29033 0.00034 0.00000 0.02811 0.02783 2.31816 D4 1.91976 0.00025 0.00000 0.03587 0.03590 1.95566 D5 -0.66505 0.00018 0.00000 0.02579 0.02569 -0.63936 D6 2.82548 -0.00001 0.00000 0.03061 0.03072 2.85619 D7 -1.44979 0.00007 0.00000 0.03660 0.03650 -1.41328 D8 -1.82035 -0.00001 0.00000 0.04436 0.04457 -1.77578 D9 0.48449 0.00007 0.00000 0.00581 0.00593 0.49042 D10 -2.30817 -0.00012 0.00000 0.01062 0.01096 -2.29721 D11 -0.30025 -0.00004 0.00000 0.01662 0.01674 -0.28351 D12 -0.67082 -0.00012 0.00000 0.02438 0.02481 -0.64600 D13 1.09139 0.00042 0.00000 0.05221 0.05187 1.14325 D14 -1.70128 0.00024 0.00000 0.05703 0.05690 -1.64438 D15 0.30664 0.00032 0.00000 0.06303 0.06268 0.36933 D16 -0.06392 0.00023 0.00000 0.07079 0.07075 0.00683 D17 -2.52829 -0.00004 0.00000 -0.01065 -0.01086 -2.53915 D18 -2.99573 -0.00002 0.00000 -0.00461 -0.00480 -3.00053 D19 -2.07985 0.00021 0.00000 -0.04129 -0.04114 -2.12099 D20 3.09968 0.00053 0.00000 0.05169 0.05164 -3.13186 D21 2.63224 0.00055 0.00000 0.05772 0.05770 2.68994 D22 -2.73507 0.00078 0.00000 0.02105 0.02136 -2.71371 D23 -2.15106 0.00026 0.00000 0.04942 0.04917 -2.10189 D24 -2.61850 0.00028 0.00000 0.05545 0.05523 -2.56328 D25 -1.70262 0.00051 0.00000 0.01878 0.01889 -1.68374 D26 -3.12606 -0.00028 0.00000 0.01332 0.01360 -3.11246 D27 0.59695 -0.00020 0.00000 0.01246 0.01263 0.60958 D28 -1.24643 -0.00025 0.00000 0.03912 0.03944 -1.20699 D29 -0.33274 -0.00010 0.00000 0.00830 0.00835 -0.32438 D30 -2.89290 -0.00002 0.00000 0.00745 0.00738 -2.88552 D31 1.54690 -0.00007 0.00000 0.03410 0.03419 1.58109 D32 -2.38850 -0.00023 0.00000 0.03001 0.03027 -2.35823 D33 1.33452 -0.00015 0.00000 0.02915 0.02929 1.36381 D34 -0.50886 -0.00020 0.00000 0.05581 0.05610 -0.45276 D35 -2.05164 -0.00001 0.00000 0.04169 0.04197 -2.00967 D36 1.67138 0.00006 0.00000 0.04083 0.04099 1.71237 D37 -0.17200 0.00002 0.00000 0.06749 0.06780 -0.10420 D38 2.68155 0.00006 0.00000 0.01447 0.01438 2.69593 D39 1.65706 -0.00002 0.00000 0.01267 0.01277 1.66983 D40 2.24381 -0.00063 0.00000 -0.05305 -0.05283 2.19097 D41 -1.45651 0.00018 0.00000 0.01291 0.01273 -1.44378 D42 -2.48101 0.00010 0.00000 0.01111 0.01112 -2.46988 D43 -1.89426 -0.00050 0.00000 -0.05461 -0.05448 -1.94874 D44 3.01879 0.00014 0.00000 0.04834 0.04812 3.06691 D45 1.99430 0.00006 0.00000 0.04653 0.04651 2.04081 D46 2.58104 -0.00054 0.00000 -0.01918 -0.01909 2.56195 D47 -2.81315 0.00026 0.00000 0.05340 0.05317 -2.75998 D48 2.44555 0.00019 0.00000 0.05159 0.05156 2.49710 D49 3.03229 -0.00042 0.00000 -0.01412 -0.01404 3.01825 D50 2.42744 -0.00011 0.00000 -0.00535 -0.00532 2.42212 D51 -2.42040 0.00026 0.00000 0.00348 0.00347 -2.41693 D52 -3.06024 -0.00016 0.00000 -0.04832 -0.04811 -3.10836 D53 3.07436 0.00007 0.00000 0.03845 0.03832 3.11268 D54 -1.77348 0.00043 0.00000 0.04728 0.04711 -1.72637 D55 -2.41332 0.00002 0.00000 -0.00452 -0.00447 -2.41780 D56 1.63231 -0.00002 0.00000 0.03731 0.03721 1.66952 D57 3.06765 0.00034 0.00000 0.04614 0.04600 3.11365 D58 2.42781 -0.00007 0.00000 -0.00566 -0.00559 2.42222 D59 -2.72828 0.00000 0.00000 0.01320 0.01316 -2.71512 D60 -1.69513 0.00021 0.00000 0.01037 0.01023 -1.68490 D61 -2.07314 0.00023 0.00000 -0.04928 -0.04940 -2.12254 D62 1.40705 -0.00019 0.00000 0.01713 0.01716 1.42422 D63 2.44020 0.00002 0.00000 0.01429 0.01423 2.45443 D64 2.06219 0.00005 0.00000 -0.04535 -0.04540 2.01679 D65 3.10582 -0.00009 0.00000 0.04478 0.04460 -3.13276 D66 -2.14421 0.00012 0.00000 0.04195 0.04167 -2.10254 D67 -2.52222 0.00014 0.00000 -0.01770 -0.01796 -2.54018 D68 2.64095 -0.00002 0.00000 0.04806 0.04792 2.68887 D69 -2.60909 0.00018 0.00000 0.04523 0.04499 -2.56410 D70 -2.98710 0.00021 0.00000 -0.01442 -0.01464 -3.00174 D71 -0.95664 0.00006 0.00000 0.02983 0.02960 -0.92705 D72 0.96307 -0.00006 0.00000 -0.03729 -0.03713 0.92595 D73 2.58141 -0.00016 0.00000 -0.02121 -0.02118 2.56023 D74 3.03525 -0.00011 0.00000 -0.01889 -0.01889 3.01635 D75 2.24555 -0.00046 0.00000 -0.05721 -0.05681 2.18874 D76 -1.89314 -0.00026 0.00000 -0.05715 -0.05711 -1.95025 D77 3.02306 -0.00040 0.00000 0.04259 0.04247 3.06553 D78 -2.80629 -0.00035 0.00000 0.04491 0.04476 -2.76153 D79 2.68720 -0.00070 0.00000 0.00659 0.00684 2.69404 D80 -1.45150 -0.00050 0.00000 0.00665 0.00654 -1.44496 D81 2.00068 0.00000 0.00000 0.03914 0.03914 2.03982 D82 2.45452 0.00005 0.00000 0.04146 0.04143 2.49594 D83 1.66482 -0.00030 0.00000 0.00314 0.00350 1.66833 D84 -2.47387 -0.00009 0.00000 0.00320 0.00321 -2.47067 D85 -2.10123 0.00028 0.00000 0.04552 0.04527 -2.05595 D86 2.09287 -0.00037 0.00000 -0.03655 -0.03631 2.05656 D87 -0.50278 -0.00025 0.00000 0.04928 0.04960 -0.45318 D88 -0.16073 -0.00053 0.00000 0.05541 0.05560 -0.10513 D89 -1.25255 0.00005 0.00000 0.04548 0.04578 -1.20677 D90 1.55536 -0.00036 0.00000 0.02570 0.02583 1.58119 D91 -2.38254 0.00011 0.00000 0.02337 0.02359 -2.35895 D92 -2.04049 -0.00016 0.00000 0.02950 0.02959 -2.01089 D93 -3.13231 0.00041 0.00000 0.01957 0.01977 -3.11254 D94 -0.32440 0.00000 0.00000 -0.00022 -0.00018 -0.32458 D95 1.32525 -0.00008 0.00000 0.03783 0.03804 1.36329 D96 1.66730 -0.00035 0.00000 0.04396 0.04405 1.71134 D97 0.57547 0.00022 0.00000 0.03403 0.03422 0.60970 D98 -2.89980 -0.00019 0.00000 0.01425 0.01428 -2.88553 D99 0.30445 0.00048 0.00000 0.06585 0.06560 0.37005 D100 2.28199 0.00011 0.00000 0.03608 0.03555 2.31755 D101 -1.45155 0.00031 0.00000 0.03893 0.03859 -1.41296 D102 -0.07145 0.00080 0.00000 0.07945 0.07953 0.00807 D103 1.90609 0.00043 0.00000 0.04969 0.04948 1.95557 D104 -1.82746 0.00062 0.00000 0.05254 0.05252 -1.77494 D105 1.10264 0.00013 0.00000 0.04054 0.04067 1.14331 D106 3.08019 -0.00024 0.00000 0.01077 0.01062 3.09081 D107 -0.65336 -0.00005 0.00000 0.01362 0.01366 -0.63970 D108 -1.70361 0.00050 0.00000 0.05914 0.05932 -1.64429 D109 0.27394 0.00013 0.00000 0.02938 0.02927 0.30321 D110 2.82358 0.00033 0.00000 0.03223 0.03231 2.85589 Item Value Threshold Converged? Maximum Force 0.002263 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.098762 0.001800 NO RMS Displacement 0.018939 0.001200 NO Predicted change in Energy=-5.640070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222642 0.585586 0.072523 2 6 0 -1.507351 0.172314 -0.255659 3 1 0 0.586944 -0.117737 -0.014560 4 1 0 0.062286 1.601898 -0.125568 5 6 0 -2.586271 1.032003 -0.100724 6 1 0 -1.704383 -0.883997 -0.308407 7 1 0 -3.575381 0.680356 -0.336036 8 1 0 -2.443762 2.081066 -0.283349 9 6 0 -2.709529 1.161233 1.913802 10 6 0 -1.435803 1.609790 2.239896 11 1 0 -3.544561 1.831623 2.016741 12 1 0 -2.957263 0.130472 2.088538 13 6 0 -0.334697 0.775981 2.083667 14 1 0 -1.268493 2.670900 2.290851 15 1 0 0.645285 1.164350 2.298878 16 1 0 -0.441411 -0.272209 2.294425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388875 0.000000 3 H 1.075954 2.127987 0.000000 4 H 1.073925 2.127062 1.801315 0.000000 5 C 2.411648 1.388214 3.376185 2.709291 0.000000 6 H 2.121400 1.075825 2.433861 3.055196 2.119414 7 H 3.378869 2.131036 4.250323 3.758478 1.075808 8 H 2.701199 2.126256 3.753953 2.556320 1.074335 9 C 3.147426 2.670161 4.027541 3.469320 2.022427 10 C 2.686682 2.880842 3.486894 2.799956 2.671314 11 H 4.045706 3.473806 4.999552 4.201381 2.457919 12 H 3.427769 2.756675 4.128684 4.023063 2.396510 13 C 2.023242 2.685513 2.459820 2.391747 3.147491 14 H 3.219211 3.575569 4.066210 2.958516 3.184675 15 H 2.458642 3.484772 2.645590 2.531654 4.027227 16 H 2.391761 2.799421 2.532348 3.101992 3.469602 6 7 8 9 10 6 H 0.000000 7 H 2.438975 0.000000 8 H 3.055963 1.801479 0.000000 9 C 3.183002 2.458193 2.396706 0.000000 10 C 3.575606 3.475207 2.757689 1.389215 0.000000 11 H 4.020840 2.619527 2.562107 1.075777 2.132104 12 H 2.888633 2.561836 3.113575 1.074418 2.127471 13 C 3.217699 4.045508 3.428435 2.411867 1.389992 14 H 4.425317 4.023000 2.890617 2.120813 1.075427 15 H 4.063816 4.999103 4.129221 3.376843 2.129042 16 H 2.957045 4.201008 4.023957 2.709980 2.129251 11 12 13 14 15 11 H 0.000000 12 H 1.801107 0.000000 13 C 3.379657 2.700844 0.000000 14 H 2.441313 3.057229 2.122644 0.000000 15 H 4.252018 3.753864 1.075876 2.435631 0.000000 16 H 3.759356 2.556180 1.074481 3.057118 1.801285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982787 1.207830 -0.241614 2 6 0 1.412821 -0.006536 0.277384 3 1 0 1.303599 2.118199 0.233765 4 1 0 0.842263 1.298458 -1.302441 5 6 0 0.973808 -1.203615 -0.271623 6 1 0 1.804528 -0.021828 1.279247 7 1 0 1.299387 -2.131559 0.164589 8 1 0 0.806347 -1.257445 -1.331460 9 6 0 -0.974204 -1.203133 0.271940 10 6 0 -1.413885 -0.005787 -0.278479 11 1 0 -1.299571 -2.131692 -0.163043 12 1 0 -0.806463 -1.256396 1.331845 13 6 0 -0.981824 1.208536 0.241928 14 1 0 -1.805805 -0.020649 -1.279839 15 1 0 -1.300468 2.119749 -0.233115 16 1 0 -0.840829 1.299392 1.303236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920565 4.0274094 2.4701158 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 231.7137031904 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) = -231.619249762 A.U. after 12 cycles Convg = 0.8497D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375820 0.000212116 0.000222538 2 6 0.000002019 -0.000580687 -0.000038021 3 1 0.000203280 0.000164589 -0.000056065 4 1 -0.000046637 0.000321547 0.000156009 5 6 -0.000481045 0.000305485 0.000189792 6 1 0.000067373 -0.000063277 0.000015323 7 1 -0.000032267 -0.000242277 0.000057558 8 1 -0.000147103 -0.000092447 -0.000055130 9 6 0.000091453 0.000290003 -0.000071412 10 6 0.000068863 -0.001108989 -0.000286670 11 1 0.000074725 0.000316608 -0.000036466 12 1 0.000018053 0.000198548 0.000066947 13 6 -0.000189937 0.000005424 -0.000118556 14 1 0.000102262 0.000241806 -0.000031905 15 1 0.000154623 -0.000145724 0.000186166 16 1 -0.000261482 0.000177276 -0.000200109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108989 RMS 0.000256058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000432768 RMS 0.000071418 Search for a saddle point. Step number 14 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02655 0.00085 0.00483 0.00734 0.00761 Eigenvalues --- 0.00842 0.00919 0.00992 0.01098 0.01111 Eigenvalues --- 0.01133 0.01198 0.01207 0.01334 0.01475 Eigenvalues --- 0.01676 0.01726 0.01910 0.02195 0.02697 Eigenvalues --- 0.03202 0.03517 0.03775 0.04716 0.05584 Eigenvalues --- 0.05783 0.05936 0.07089 0.16660 0.21299 Eigenvalues --- 0.23407 0.25007 0.25406 0.26278 0.27078 Eigenvalues --- 0.28389 0.30809 0.30886 0.31224 0.32420 Eigenvalues --- 0.33068 0.39083 Eigenvectors required to have negative eigenvalues: R21 R5 R8 R25 R23 1 -0.30666 0.29927 0.19175 -0.18409 -0.17986 R18 R16 R7 R24 D94 1 0.17430 0.16945 0.14504 -0.14003 -0.13656 RFO step: Lambda0=1.728274601D-08 Lambda=-2.47209815D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02035921 RMS(Int)= 0.00057967 Iteration 2 RMS(Cart)= 0.00029520 RMS(Int)= 0.00031561 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00031561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62459 0.00043 0.00000 0.00591 0.00652 2.63111 R2 2.03326 0.00006 0.00000 0.00057 0.00068 2.03394 R3 2.02942 0.00009 0.00000 0.00256 0.00265 2.03207 R4 5.07709 -0.00008 0.00000 -0.03749 -0.03776 5.03933 R5 3.82337 -0.00006 0.00000 -0.01247 -0.01252 3.81086 R6 6.08343 -0.00001 0.00000 -0.06234 -0.06268 6.02074 R7 4.64616 -0.00001 0.00000 -0.00035 -0.00021 4.64595 R8 4.51977 -0.00008 0.00000 -0.00463 -0.00437 4.51540 R9 2.62334 0.00035 0.00000 0.00704 0.00772 2.63106 R10 2.03301 0.00005 0.00000 0.00011 0.00011 2.03312 R11 5.04587 0.00005 0.00000 0.02269 0.02223 5.06810 R12 5.44400 -0.00007 0.00000 -0.01057 -0.01054 5.43346 R13 5.20936 0.00000 0.00000 0.06168 0.06143 5.27079 R14 5.07488 0.00004 0.00000 -0.02278 -0.02330 5.05159 R15 5.29014 -0.00013 0.00000 -0.06669 -0.06703 5.22311 R16 4.64839 0.00002 0.00000 -0.01120 -0.01087 4.63752 R17 5.29115 -0.00002 0.00000 -0.07904 -0.07927 5.21188 R18 4.51975 0.00002 0.00000 -0.00735 -0.00711 4.51264 R19 2.03298 0.00005 0.00000 0.00111 0.00126 2.03424 R20 2.03020 -0.00005 0.00000 -0.00042 -0.00026 2.02994 R21 3.82183 -0.00005 0.00000 -0.01121 -0.01131 3.81052 R22 5.04805 -0.00004 0.00000 0.00638 0.00580 5.05385 R23 4.64479 -0.00003 0.00000 -0.00066 -0.00034 4.64446 R24 4.52875 -0.00005 0.00000 -0.01773 -0.01765 4.51110 R25 4.64531 0.00004 0.00000 -0.00403 -0.00379 4.64152 R26 4.52912 -0.00003 0.00000 -0.01966 -0.01952 4.50960 R27 5.21128 0.00008 0.00000 0.04677 0.04645 5.25773 R28 2.62524 -0.00020 0.00000 -0.00323 -0.00258 2.62265 R29 2.03292 0.00011 0.00000 0.00114 0.00131 2.03423 R30 2.03036 -0.00003 0.00000 -0.00132 -0.00122 2.02914 R31 2.62671 -0.00018 0.00000 -0.00548 -0.00470 2.62201 R32 2.03226 0.00027 0.00000 0.00379 0.00404 2.03630 R33 2.03311 0.00014 0.00000 0.00081 0.00092 2.03403 R34 2.03048 -0.00012 0.00000 -0.00257 -0.00242 2.02805 A1 2.07416 0.00004 0.00000 0.00580 0.00566 2.07982 A2 2.07536 -0.00001 0.00000 0.00000 0.00015 2.07551 A3 1.62589 -0.00001 0.00000 0.02116 0.02125 1.64714 A4 2.22755 -0.00006 0.00000 -0.00682 -0.00790 2.21965 A5 1.98673 0.00001 0.00000 -0.00179 -0.00173 1.98500 A6 2.28398 -0.00001 0.00000 0.00672 0.00634 2.29032 A7 2.37988 -0.00002 0.00000 -0.01029 -0.01103 2.36884 A8 1.53233 -0.00002 0.00000 -0.01928 -0.01865 1.51368 A9 1.48025 0.00008 0.00000 0.02064 0.02109 1.50134 A10 1.15958 -0.00004 0.00000 -0.02917 -0.02898 1.13060 A11 1.42083 0.00003 0.00000 0.01934 0.01962 1.44045 A12 2.13534 0.00001 0.00000 0.00601 0.00533 2.14067 A13 0.84887 0.00001 0.00000 0.00423 0.00438 0.85325 A14 0.85794 -0.00007 0.00000 0.00187 0.00209 0.86003 A15 0.70143 -0.00001 0.00000 0.01036 0.01072 0.71215 A16 0.84760 0.00000 0.00000 0.00840 0.00870 0.85629 A17 1.11793 -0.00003 0.00000 0.00875 0.00907 1.12699 A18 0.76049 0.00002 0.00000 0.00074 0.00077 0.76126 A19 2.10397 -0.00005 0.00000 -0.00408 -0.00453 2.09944 A20 2.06367 0.00001 0.00000 -0.00027 -0.00014 2.06352 A21 1.68532 -0.00006 0.00000 -0.01088 -0.01130 1.67402 A22 1.86512 -0.00005 0.00000 0.00070 -0.00004 1.86508 A23 2.06142 0.00003 0.00000 0.00435 0.00458 2.06600 A24 1.67393 -0.00004 0.00000 0.00632 0.00592 1.67984 A25 1.86775 -0.00006 0.00000 -0.00414 -0.00471 1.86303 A26 1.89760 0.00004 0.00000 0.02365 0.02361 1.92121 A27 2.13761 -0.00002 0.00000 0.00429 0.00415 2.14176 A28 1.50120 0.00005 0.00000 0.02695 0.02711 1.52831 A29 1.92132 0.00000 0.00000 -0.01388 -0.01394 1.90738 A30 1.52927 0.00001 0.00000 -0.01732 -0.01712 1.51215 A31 0.93427 -0.00004 0.00000 0.00118 0.00135 0.93562 A32 1.03576 -0.00005 0.00000 0.00321 0.00335 1.03911 A33 0.77273 -0.00006 0.00000 -0.00457 -0.00444 0.76830 A34 0.76796 -0.00006 0.00000 0.00282 0.00298 0.77094 A35 1.03832 -0.00005 0.00000 -0.00075 -0.00061 1.03771 A36 0.95603 -0.00005 0.00000 0.00159 0.00173 0.95776 A37 2.08029 0.00000 0.00000 -0.00606 -0.00607 2.07421 A38 2.07447 -0.00004 0.00000 -0.00063 -0.00040 2.07407 A39 2.21508 -0.00004 0.00000 0.01393 0.01274 2.22782 A40 1.98663 0.00004 0.00000 -0.00023 -0.00041 1.98622 A41 2.28938 -0.00002 0.00000 0.00056 0.00003 2.28941 A42 1.50707 0.00003 0.00000 0.02271 0.02311 1.53018 A43 1.50527 0.00003 0.00000 -0.01718 -0.01681 1.48846 A44 1.45100 0.00001 0.00000 -0.02553 -0.02513 1.42587 A45 2.14499 0.00003 0.00000 -0.00643 -0.00706 2.13793 A46 0.85357 -0.00001 0.00000 -0.00287 -0.00267 0.85090 A47 0.86006 -0.00007 0.00000 -0.00110 -0.00082 0.85924 A48 0.75982 0.00003 0.00000 0.00228 0.00224 0.76206 A49 0.85332 0.00007 0.00000 -0.00220 -0.00203 0.85130 A50 0.85976 0.00005 0.00000 -0.00012 0.00012 0.85988 A51 2.28897 0.00005 0.00000 0.00243 0.00186 2.29083 A52 0.75991 0.00001 0.00000 0.00203 0.00201 0.76192 A53 2.21548 0.00008 0.00000 0.00960 0.00842 2.22390 A54 1.50683 -0.00001 0.00000 0.02432 0.02477 1.53160 A55 1.45047 0.00000 0.00000 -0.02287 -0.02256 1.42791 A56 1.50538 -0.00002 0.00000 -0.01721 -0.01677 1.48861 A57 2.14463 0.00000 0.00000 -0.00449 -0.00515 2.13948 A58 2.08061 0.00002 0.00000 -0.00663 -0.00666 2.07394 A59 2.07487 -0.00009 0.00000 -0.00250 -0.00220 2.07267 A60 1.98593 0.00004 0.00000 0.00319 0.00299 1.98892 A61 0.93374 0.00015 0.00000 0.00446 0.00464 0.93838 A62 1.03801 0.00010 0.00000 0.00151 0.00167 1.03968 A63 1.67253 0.00014 0.00000 0.01565 0.01518 1.68771 A64 0.76706 0.00010 0.00000 0.00778 0.00792 0.77498 A65 0.77214 0.00005 0.00000 -0.00112 -0.00097 0.77117 A66 2.13796 0.00002 0.00000 0.00180 0.00167 2.13963 A67 1.03512 0.00013 0.00000 0.00707 0.00721 1.04234 A68 0.95580 0.00009 0.00000 0.00317 0.00334 0.95914 A69 1.86643 0.00011 0.00000 0.00501 0.00419 1.87062 A70 1.53036 -0.00008 0.00000 -0.02373 -0.02359 1.50676 A71 1.68398 0.00012 0.00000 -0.00247 -0.00286 1.68111 A72 1.89857 -0.00002 0.00000 0.01816 0.01813 1.91669 A73 1.86421 0.00008 0.00000 0.00714 0.00660 1.87081 A74 1.50234 0.00000 0.00000 0.02014 0.02029 1.52263 A75 2.10162 0.00014 0.00000 0.00966 0.00916 2.11078 A76 2.06275 -0.00005 0.00000 -0.00308 -0.00294 2.05981 A77 2.06458 -0.00007 0.00000 -0.00514 -0.00490 2.05968 A78 0.84851 0.00010 0.00000 0.00624 0.00640 0.85490 A79 0.85725 0.00010 0.00000 0.00500 0.00525 0.86250 A80 2.28251 0.00008 0.00000 0.01354 0.01313 2.29563 A81 0.76029 0.00003 0.00000 0.00180 0.00180 0.76210 A82 2.22765 0.00006 0.00000 -0.00876 -0.00983 2.21782 A83 1.53129 -0.00006 0.00000 -0.01407 -0.01357 1.51771 A84 1.42032 0.00005 0.00000 0.02377 0.02422 1.44454 A85 1.47960 0.00000 0.00000 0.02324 0.02353 1.50313 A86 2.13475 0.00005 0.00000 0.01091 0.01026 2.14501 A87 2.07435 0.00005 0.00000 0.00348 0.00337 2.07772 A88 2.07655 -0.00011 0.00000 -0.00522 -0.00510 2.07145 A89 1.98600 0.00003 0.00000 0.00262 0.00268 1.98868 D1 3.09208 -0.00002 0.00000 0.01588 0.01558 3.10766 D2 0.30445 0.00000 0.00000 0.01499 0.01493 0.31937 D3 2.31816 0.00001 0.00000 0.03616 0.03580 2.35396 D4 1.95566 0.00003 0.00000 0.04728 0.04711 2.00276 D5 -0.63936 0.00005 0.00000 0.02258 0.02248 -0.61688 D6 2.85619 0.00007 0.00000 0.02168 0.02183 2.87802 D7 -1.41328 0.00008 0.00000 0.04285 0.04271 -1.37058 D8 -1.77578 0.00010 0.00000 0.05398 0.05401 -1.72177 D9 0.49042 -0.00001 0.00000 0.00111 0.00123 0.49165 D10 -2.29721 0.00001 0.00000 0.00022 0.00058 -2.29663 D11 -0.28351 0.00003 0.00000 0.02139 0.02146 -0.26205 D12 -0.64600 0.00004 0.00000 0.03251 0.03276 -0.61324 D13 1.14325 0.00003 0.00000 0.04580 0.04542 1.18867 D14 -1.64438 0.00005 0.00000 0.04491 0.04477 -1.59961 D15 0.36933 0.00006 0.00000 0.06608 0.06564 0.43497 D16 0.00683 0.00008 0.00000 0.07721 0.07695 0.08378 D17 -2.53915 -0.00002 0.00000 -0.01916 -0.01930 -2.55845 D18 -3.00053 0.00002 0.00000 -0.01567 -0.01576 -3.01629 D19 -2.12099 -0.00009 0.00000 -0.05814 -0.05823 -2.17922 D20 -3.13186 -0.00001 0.00000 0.04873 0.04866 -3.08321 D21 2.68994 0.00003 0.00000 0.05222 0.05220 2.74213 D22 -2.71371 -0.00008 0.00000 0.00975 0.00973 -2.70398 D23 -2.10189 0.00005 0.00000 0.04680 0.04659 -2.05530 D24 -2.56328 0.00009 0.00000 0.05029 0.05013 -2.51314 D25 -1.68374 -0.00001 0.00000 0.00782 0.00766 -1.67607 D26 -3.11246 0.00006 0.00000 0.01338 0.01376 -3.09871 D27 0.60958 0.00003 0.00000 0.02630 0.02649 0.63607 D28 -1.20699 0.00007 0.00000 0.05365 0.05408 -1.15291 D29 -0.32438 0.00003 0.00000 0.01336 0.01347 -0.31091 D30 -2.88552 0.00000 0.00000 0.02628 0.02620 -2.85932 D31 1.58109 0.00005 0.00000 0.05363 0.05380 1.63488 D32 -2.35823 0.00005 0.00000 0.02421 0.02456 -2.33367 D33 1.36381 0.00002 0.00000 0.03712 0.03730 1.40111 D34 -0.45276 0.00007 0.00000 0.06448 0.06489 -0.38787 D35 -2.00967 0.00004 0.00000 0.03478 0.03490 -1.97477 D36 1.71237 0.00001 0.00000 0.04769 0.04764 1.76001 D37 -0.10420 0.00006 0.00000 0.07505 0.07523 -0.02897 D38 2.69593 -0.00003 0.00000 0.01274 0.01276 2.70869 D39 1.66983 0.00002 0.00000 0.00876 0.00902 1.67885 D40 2.19097 -0.00006 0.00000 -0.06000 -0.05978 2.13120 D41 -1.44378 -0.00003 0.00000 0.01566 0.01552 -1.42827 D42 -2.46988 0.00002 0.00000 0.01168 0.01177 -2.45811 D43 -1.94874 -0.00006 0.00000 -0.05708 -0.05702 -2.00576 D44 3.06691 0.00001 0.00000 0.04911 0.04899 3.11590 D45 2.04081 0.00005 0.00000 0.04512 0.04524 2.08605 D46 2.56195 -0.00002 0.00000 -0.02364 -0.02355 2.53840 D47 -2.75998 0.00001 0.00000 0.05256 0.05240 -2.70758 D48 2.49710 0.00005 0.00000 0.04858 0.04866 2.54576 D49 3.01825 -0.00003 0.00000 -0.02018 -0.02013 2.99811 D50 2.42212 -0.00002 0.00000 -0.00468 -0.00472 2.41740 D51 -2.41693 0.00000 0.00000 -0.00528 -0.00535 -2.42228 D52 -3.10836 -0.00006 0.00000 -0.05204 -0.05199 3.12284 D53 3.11268 0.00004 0.00000 0.04654 0.04642 -3.12408 D54 -1.72637 0.00005 0.00000 0.04594 0.04580 -1.68057 D55 -2.41780 -0.00001 0.00000 -0.00082 -0.00085 -2.41864 D56 1.66952 0.00002 0.00000 0.04220 0.04215 1.71167 D57 3.11365 0.00003 0.00000 0.04160 0.04152 -3.12801 D58 2.42222 -0.00002 0.00000 -0.00515 -0.00512 2.41710 D59 -2.71512 0.00008 0.00000 0.01726 0.01743 -2.69769 D60 -1.68490 0.00002 0.00000 0.01426 0.01428 -1.67062 D61 -2.12254 -0.00004 0.00000 -0.04796 -0.04812 -2.17066 D62 1.42422 0.00006 0.00000 0.01418 0.01436 1.43858 D63 2.45443 0.00001 0.00000 0.01119 0.01121 2.46565 D64 2.01679 -0.00005 0.00000 -0.05104 -0.05119 1.96560 D65 -3.13276 0.00011 0.00000 0.05409 0.05410 -3.07866 D66 -2.10254 0.00005 0.00000 0.05110 0.05094 -2.05160 D67 -2.54018 -0.00001 0.00000 -0.01113 -0.01146 -2.55164 D68 2.68887 0.00010 0.00000 0.05879 0.05882 2.74769 D69 -2.56410 0.00004 0.00000 0.05579 0.05567 -2.50843 D70 -3.00174 -0.00002 0.00000 -0.00643 -0.00673 -3.00847 D71 -0.92705 0.00006 0.00000 0.03898 0.03883 -0.88821 D72 0.92595 -0.00005 0.00000 -0.03309 -0.03297 0.89298 D73 2.56023 -0.00003 0.00000 -0.01505 -0.01493 2.54530 D74 3.01635 -0.00004 0.00000 -0.01038 -0.01028 3.00607 D75 2.18874 -0.00004 0.00000 -0.04918 -0.04906 2.13968 D76 -1.95025 -0.00007 0.00000 -0.04964 -0.04943 -1.99968 D77 3.06553 0.00012 0.00000 0.05591 0.05568 3.12121 D78 -2.76153 0.00011 0.00000 0.06058 0.06032 -2.70121 D79 2.69404 0.00011 0.00000 0.02179 0.02155 2.71559 D80 -1.44496 0.00008 0.00000 0.02132 0.02118 -1.42377 D81 2.03982 0.00004 0.00000 0.05078 0.05082 2.09064 D82 2.49594 0.00003 0.00000 0.05545 0.05547 2.55141 D83 1.66833 0.00004 0.00000 0.01665 0.01670 1.68502 D84 -2.47067 0.00000 0.00000 0.01619 0.01633 -2.45434 D85 -2.05595 0.00004 0.00000 0.04015 0.04003 -2.01592 D86 2.05656 0.00000 0.00000 -0.04460 -0.04448 2.01208 D87 -0.45318 0.00006 0.00000 0.06686 0.06729 -0.38589 D88 -0.10513 0.00012 0.00000 0.08055 0.08084 -0.02429 D89 -1.20677 0.00004 0.00000 0.05059 0.05095 -1.15582 D90 1.58119 0.00006 0.00000 0.05398 0.05407 1.63526 D91 -2.35895 -0.00001 0.00000 0.02840 0.02885 -2.33010 D92 -2.01089 0.00004 0.00000 0.04209 0.04240 -1.96849 D93 -3.11254 -0.00004 0.00000 0.01213 0.01251 -3.10003 D94 -0.32458 -0.00001 0.00000 0.01552 0.01563 -0.30895 D95 1.36329 0.00004 0.00000 0.03841 0.03864 1.40193 D96 1.71134 0.00009 0.00000 0.05210 0.05219 1.76353 D97 0.60970 0.00002 0.00000 0.02214 0.02230 0.63199 D98 -2.88553 0.00004 0.00000 0.02553 0.02541 -2.86011 D99 0.37005 0.00007 0.00000 0.06371 0.06347 0.43352 D100 2.31755 0.00008 0.00000 0.03769 0.03741 2.35495 D101 -1.41296 0.00004 0.00000 0.04016 0.04003 -1.37293 D102 0.00807 0.00005 0.00000 0.07168 0.07163 0.07970 D103 1.95557 0.00007 0.00000 0.04566 0.04557 2.00114 D104 -1.77494 0.00003 0.00000 0.04814 0.04819 -1.72675 D105 1.14331 0.00006 0.00000 0.04933 0.04901 1.19233 D106 3.09081 0.00008 0.00000 0.02331 0.02295 3.11376 D107 -0.63970 0.00004 0.00000 0.02578 0.02557 -0.61413 D108 -1.64429 0.00004 0.00000 0.04552 0.04551 -1.59878 D109 0.30321 0.00005 0.00000 0.01950 0.01944 0.32265 D110 2.85589 0.00001 0.00000 0.02198 0.02207 2.87795 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.102400 0.001800 NO RMS Displacement 0.020341 0.001200 NO Predicted change in Energy=-1.506725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219506 0.609251 0.073603 2 6 0 -1.497962 0.166545 -0.255215 3 1 0 0.611773 -0.066990 -0.027012 4 1 0 0.036015 1.638579 -0.103943 5 6 0 -2.595312 1.008479 -0.095646 6 1 0 -1.670889 -0.893934 -0.310042 7 1 0 -3.577675 0.629237 -0.319117 8 1 0 -2.478303 2.056499 -0.300247 9 6 0 -2.708813 1.186103 1.909746 10 6 0 -1.425407 1.602466 2.234765 11 1 0 -3.521273 1.885811 2.005158 12 1 0 -2.985967 0.167044 2.103890 13 6 0 -0.339466 0.752509 2.081546 14 1 0 -1.235311 2.661764 2.288595 15 1 0 0.645755 1.115504 2.318465 16 1 0 -0.474690 -0.295240 2.270472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392322 0.000000 3 H 1.076314 2.134853 0.000000 4 H 1.075328 2.131397 1.801772 0.000000 5 C 2.415054 1.392297 3.383303 2.705731 0.000000 6 H 2.124444 1.075883 2.444277 3.060984 2.125958 7 H 3.381114 2.131519 4.256940 3.758168 1.076476 8 H 2.708589 2.129559 3.759313 2.556363 1.074197 9 C 3.146558 2.681924 4.043212 3.434204 2.016440 10 C 2.666701 2.875263 3.471718 2.758009 2.674381 11 H 4.032638 3.486968 5.002521 4.142913 2.457741 12 H 3.459902 2.789182 4.187989 4.021482 2.387171 13 C 2.016618 2.673185 2.454069 2.387984 3.145557 14 H 3.186040 3.572964 4.027388 2.896103 3.204303 15 H 2.458531 3.481361 2.626921 2.552147 4.042759 16 H 2.389447 2.763951 2.551653 3.104565 3.434419 6 7 8 9 10 6 H 0.000000 7 H 2.440484 0.000000 8 H 3.058932 1.801680 0.000000 9 C 3.214233 2.456186 2.386377 0.000000 10 C 3.573278 3.478756 2.782269 1.387849 0.000000 11 H 4.063379 2.642804 2.536102 1.076469 2.127359 12 H 2.946553 2.536671 3.099619 1.073773 2.124362 13 C 3.194237 4.032911 3.456581 2.414813 1.387506 14 H 4.425565 4.051913 2.934873 2.119507 1.077564 15 H 4.039026 5.003065 4.183643 3.380112 2.129284 16 H 2.906609 4.145979 4.019171 2.704774 2.122835 11 12 13 14 15 11 H 0.000000 12 H 1.802903 0.000000 13 C 3.378476 2.710578 0.000000 14 H 2.430651 3.053284 2.119118 0.000000 15 H 4.249195 3.759657 1.076363 2.435204 0.000000 16 H 3.756200 2.558900 1.073199 3.053317 1.802193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975152 1.203846 -0.265772 2 6 0 1.413881 -0.000324 0.278335 3 1 0 1.302610 2.129162 0.175831 4 1 0 0.809243 1.265362 -1.326441 5 6 0 0.972959 -1.211147 -0.248909 6 1 0 1.810623 0.007646 1.278364 7 1 0 1.295288 -2.127593 0.214807 8 1 0 0.824662 -1.290900 -1.309826 9 6 0 -0.981363 -1.206384 0.247711 10 6 0 -1.407812 0.006888 -0.274052 11 1 0 -1.311339 -2.117616 -0.220858 12 1 0 -0.834784 -1.289701 1.308164 13 6 0 -0.970413 1.208344 0.264798 14 1 0 -1.802998 0.015918 -1.276495 15 1 0 -1.300091 2.131368 -0.180058 16 1 0 -0.807635 1.269007 1.323844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5850220 4.0441768 2.4731977 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 231.7911305715 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) = -231.619253270 A.U. after 12 cycles Convg = 0.7261D-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 -0.001840267 -0.000351039 -0.000700721 2 6 0.001026712 0.002699532 0.000546447 3 1 -0.000414483 -0.000105955 -0.000066156 4 1 -0.000341962 -0.000891925 -0.000335974 5 6 0.001469953 -0.001545351 -0.000661874 6 1 -0.000076620 0.000200604 0.000145083 7 1 0.000228357 0.000231027 0.000094351 8 1 0.000095912 -0.000019446 -0.000088616 9 6 -0.000589961 -0.001008672 -0.000271228 10 6 0.000668142 0.004131365 0.001584484 11 1 0.000087217 -0.000495443 -0.000164390 12 1 -0.000452807 -0.000323736 0.000021806 13 6 0.000127920 -0.000544830 0.000073961 14 1 -0.000145235 -0.001023816 -0.000086483 15 1 -0.000254825 -0.000104628 -0.000407831 16 1 0.000411947 -0.000847686 0.000317140 ------------------------------------------------------------------- Cartesian Forces: Max 0.004131365 RMS 0.000954385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001848368 RMS 0.000262559 Search for a saddle point. Step number 15 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 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02718 0.00154 0.00470 0.00725 0.00760 Eigenvalues --- 0.00874 0.00918 0.00992 0.01111 0.01133 Eigenvalues --- 0.01142 0.01190 0.01211 0.01466 0.01488 Eigenvalues --- 0.01717 0.01727 0.01911 0.02215 0.02668 Eigenvalues --- 0.03201 0.03524 0.03779 0.04724 0.05599 Eigenvalues --- 0.05950 0.06019 0.07132 0.16733 0.21636 Eigenvalues --- 0.23606 0.25218 0.25532 0.26309 0.27355 Eigenvalues --- 0.28442 0.30884 0.30976 0.31315 0.32563 Eigenvalues --- 0.33196 0.39092 Eigenvectors required to have negative eigenvalues: R21 R5 R25 R23 R8 1 -0.31350 0.29364 -0.18541 -0.18115 0.17894 R16 R18 R7 R24 R26 1 0.16680 0.15800 0.14995 -0.14574 -0.14329 RFO step: Lambda0=6.801006871D-07 Lambda=-1.38966338D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00668271 RMS(Int)= 0.00006408 Iteration 2 RMS(Cart)= 0.00003466 RMS(Int)= 0.00003464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63111 -0.00185 0.00000 -0.00655 -0.00650 2.62460 R2 2.03394 -0.00020 0.00000 -0.00074 -0.00072 2.03322 R3 2.03207 -0.00042 0.00000 -0.00234 -0.00235 2.02972 R4 5.03933 0.00022 0.00000 0.01719 0.01717 5.05651 R5 3.81086 0.00021 0.00000 0.00604 0.00604 3.81689 R6 6.02074 -0.00012 0.00000 0.02240 0.02237 6.04311 R7 4.64595 0.00010 0.00000 -0.00348 -0.00348 4.64247 R8 4.51540 0.00029 0.00000 0.00473 0.00476 4.52016 R9 2.63106 -0.00145 0.00000 -0.00653 -0.00645 2.62461 R10 2.03312 -0.00019 0.00000 -0.00005 -0.00005 2.03307 R11 5.06810 -0.00025 0.00000 -0.00925 -0.00928 5.05882 R12 5.43346 0.00018 0.00000 0.00620 0.00622 5.43968 R13 5.27079 0.00014 0.00000 -0.01973 -0.01975 5.25104 R14 5.05159 -0.00038 0.00000 0.00474 0.00469 5.05628 R15 5.22311 0.00016 0.00000 0.02102 0.02098 5.24409 R16 4.63752 -0.00010 0.00000 0.00636 0.00639 4.64391 R17 5.21188 -0.00014 0.00000 0.03106 0.03105 5.24293 R18 4.51264 -0.00008 0.00000 0.00686 0.00689 4.51953 R19 2.03424 -0.00018 0.00000 -0.00097 -0.00096 2.03328 R20 2.02994 0.00012 0.00000 -0.00009 -0.00006 2.02988 R21 3.81052 0.00013 0.00000 0.00721 0.00719 3.81771 R22 5.05385 0.00022 0.00000 0.00497 0.00491 5.05875 R23 4.64446 0.00008 0.00000 -0.00254 -0.00250 4.64195 R24 4.51110 0.00014 0.00000 0.00974 0.00972 4.52081 R25 4.64152 -0.00021 0.00000 0.00203 0.00206 4.64358 R26 4.50960 0.00000 0.00000 0.01002 0.01002 4.51962 R27 5.25773 -0.00010 0.00000 -0.00915 -0.00918 5.24855 R28 2.62265 0.00087 0.00000 0.00279 0.00285 2.62551 R29 2.03423 -0.00034 0.00000 -0.00098 -0.00096 2.03328 R30 2.02914 0.00009 0.00000 0.00081 0.00082 2.02996 R31 2.62201 0.00070 0.00000 0.00371 0.00380 2.62581 R32 2.03630 -0.00100 0.00000 -0.00349 -0.00347 2.03283 R33 2.03403 -0.00038 0.00000 -0.00087 -0.00086 2.03317 R34 2.02805 0.00035 0.00000 0.00209 0.00212 2.03017 A1 2.07982 -0.00011 0.00000 -0.00292 -0.00294 2.07688 A2 2.07551 0.00001 0.00000 -0.00126 -0.00125 2.07426 A3 1.64714 0.00011 0.00000 -0.00719 -0.00719 1.63995 A4 2.21965 0.00024 0.00000 0.00251 0.00241 2.22206 A5 1.98500 -0.00003 0.00000 0.00178 0.00178 1.98677 A6 2.29032 0.00006 0.00000 -0.00115 -0.00119 2.28913 A7 2.36884 0.00007 0.00000 0.00503 0.00495 2.37380 A8 1.51368 0.00000 0.00000 0.00620 0.00627 1.51995 A9 1.50134 -0.00020 0.00000 -0.00668 -0.00663 1.49471 A10 1.13060 0.00006 0.00000 0.01033 0.01035 1.14095 A11 1.44045 -0.00002 0.00000 -0.00379 -0.00377 1.43668 A12 2.14067 0.00002 0.00000 0.00060 0.00054 2.14121 A13 0.85325 0.00000 0.00000 -0.00122 -0.00121 0.85204 A14 0.86003 0.00027 0.00000 -0.00031 -0.00029 0.85974 A15 0.71215 0.00008 0.00000 -0.00330 -0.00326 0.70889 A16 0.85629 0.00006 0.00000 -0.00205 -0.00203 0.85426 A17 1.12699 0.00012 0.00000 -0.00265 -0.00261 1.12438 A18 0.76126 -0.00007 0.00000 -0.00041 -0.00041 0.76086 A19 2.09944 0.00027 0.00000 0.00407 0.00403 2.10346 A20 2.06352 -0.00009 0.00000 -0.00084 -0.00082 2.06270 A21 1.67402 0.00027 0.00000 0.00517 0.00512 1.67914 A22 1.86508 0.00026 0.00000 0.00147 0.00137 1.86645 A23 2.06600 -0.00014 0.00000 -0.00298 -0.00296 2.06304 A24 1.67984 0.00022 0.00000 0.00031 0.00027 1.68012 A25 1.86303 0.00024 0.00000 0.00360 0.00356 1.86659 A26 1.92121 -0.00013 0.00000 -0.00960 -0.00960 1.91161 A27 2.14176 0.00006 0.00000 -0.00274 -0.00276 2.13900 A28 1.52831 -0.00015 0.00000 -0.01093 -0.01092 1.51739 A29 1.90738 -0.00010 0.00000 0.00238 0.00237 1.90975 A30 1.51215 -0.00017 0.00000 0.00293 0.00295 1.51511 A31 0.93562 0.00019 0.00000 -0.00050 -0.00049 0.93513 A32 1.03911 0.00022 0.00000 -0.00111 -0.00110 1.03800 A33 0.76830 0.00023 0.00000 0.00196 0.00197 0.77026 A34 0.77094 0.00025 0.00000 -0.00010 -0.00008 0.77087 A35 1.03771 0.00019 0.00000 -0.00010 -0.00009 1.03762 A36 0.95776 0.00020 0.00000 -0.00109 -0.00109 0.95667 A37 2.07421 0.00001 0.00000 0.00321 0.00322 2.07743 A38 2.07407 0.00008 0.00000 -0.00033 -0.00032 2.07375 A39 2.22782 0.00022 0.00000 -0.00463 -0.00476 2.22306 A40 1.98622 -0.00015 0.00000 0.00059 0.00056 1.98678 A41 2.28941 0.00007 0.00000 -0.00144 -0.00150 2.28792 A42 1.53018 -0.00009 0.00000 -0.00951 -0.00948 1.52069 A43 1.48846 -0.00015 0.00000 0.00415 0.00420 1.49266 A44 1.42587 -0.00011 0.00000 0.00875 0.00881 1.43467 A45 2.13793 -0.00012 0.00000 0.00250 0.00243 2.14036 A46 0.85090 0.00005 0.00000 0.00087 0.00089 0.85179 A47 0.85924 0.00025 0.00000 0.00000 0.00003 0.85927 A48 0.76206 -0.00010 0.00000 -0.00120 -0.00121 0.76085 A49 0.85130 -0.00028 0.00000 0.00024 0.00025 0.85155 A50 0.85988 -0.00023 0.00000 -0.00103 -0.00101 0.85887 A51 2.29083 -0.00024 0.00000 -0.00410 -0.00417 2.28666 A52 0.76192 -0.00003 0.00000 -0.00105 -0.00105 0.76087 A53 2.22390 -0.00025 0.00000 -0.00129 -0.00142 2.22248 A54 1.53160 0.00008 0.00000 -0.01173 -0.01169 1.51991 A55 1.42791 -0.00003 0.00000 0.00737 0.00739 1.43530 A56 1.48861 0.00000 0.00000 0.00312 0.00319 1.49180 A57 2.13948 -0.00001 0.00000 0.00177 0.00170 2.14118 A58 2.07394 -0.00012 0.00000 0.00322 0.00323 2.07717 A59 2.07267 0.00033 0.00000 0.00204 0.00207 2.07474 A60 1.98892 -0.00011 0.00000 -0.00245 -0.00249 1.98643 A61 0.93838 -0.00060 0.00000 -0.00355 -0.00353 0.93485 A62 1.03968 -0.00043 0.00000 -0.00245 -0.00243 1.03725 A63 1.68771 -0.00058 0.00000 -0.00779 -0.00785 1.67986 A64 0.77498 -0.00041 0.00000 -0.00450 -0.00449 0.77050 A65 0.77117 -0.00023 0.00000 -0.00117 -0.00115 0.77002 A66 2.13963 -0.00010 0.00000 -0.00190 -0.00190 2.13773 A67 1.04234 -0.00052 0.00000 -0.00472 -0.00470 1.03764 A68 0.95914 -0.00038 0.00000 -0.00303 -0.00301 0.95613 A69 1.87062 -0.00048 0.00000 -0.00419 -0.00430 1.86631 A70 1.50676 0.00025 0.00000 0.00748 0.00748 1.51425 A71 1.68111 -0.00054 0.00000 -0.00226 -0.00229 1.67882 A72 1.91669 0.00012 0.00000 -0.00599 -0.00598 1.91071 A73 1.87081 -0.00036 0.00000 -0.00467 -0.00471 1.86610 A74 1.52263 0.00009 0.00000 -0.00628 -0.00626 1.51637 A75 2.11078 -0.00060 0.00000 -0.00772 -0.00777 2.10301 A76 2.05981 0.00024 0.00000 0.00327 0.00327 2.06308 A77 2.05968 0.00029 0.00000 0.00304 0.00307 2.06274 A78 0.85490 -0.00039 0.00000 -0.00327 -0.00325 0.85165 A79 0.86250 -0.00041 0.00000 -0.00322 -0.00320 0.85930 A80 2.29563 -0.00033 0.00000 -0.00762 -0.00765 2.28798 A81 0.76210 -0.00012 0.00000 -0.00130 -0.00130 0.76080 A82 2.21782 -0.00025 0.00000 0.00383 0.00373 2.22155 A83 1.51771 0.00013 0.00000 0.00150 0.00155 1.51926 A84 1.44454 -0.00011 0.00000 -0.00779 -0.00773 1.43681 A85 1.50313 0.00007 0.00000 -0.00902 -0.00901 1.49413 A86 2.14501 -0.00016 0.00000 -0.00354 -0.00360 2.14141 A87 2.07772 -0.00015 0.00000 -0.00057 -0.00058 2.07714 A88 2.07145 0.00039 0.00000 0.00348 0.00348 2.07492 A89 1.98868 -0.00012 0.00000 -0.00233 -0.00232 1.98636 D1 3.10766 0.00017 0.00000 -0.00302 -0.00304 3.10462 D2 0.31937 0.00010 0.00000 -0.00320 -0.00320 0.31617 D3 2.35396 0.00007 0.00000 -0.01165 -0.01169 2.34227 D4 2.00276 0.00003 0.00000 -0.01570 -0.01573 1.98703 D5 -0.61688 -0.00009 0.00000 -0.00690 -0.00690 -0.62377 D6 2.87802 -0.00016 0.00000 -0.00708 -0.00706 2.87096 D7 -1.37058 -0.00019 0.00000 -0.01553 -0.01555 -1.38612 D8 -1.72177 -0.00023 0.00000 -0.01958 -0.01958 -1.74136 D9 0.49165 0.00004 0.00000 0.00115 0.00117 0.49282 D10 -2.29663 -0.00003 0.00000 0.00097 0.00100 -2.29563 D11 -0.26205 -0.00005 0.00000 -0.00748 -0.00748 -0.26953 D12 -0.61324 -0.00009 0.00000 -0.01153 -0.01152 -0.62476 D13 1.18867 0.00006 0.00000 -0.01171 -0.01175 1.17693 D14 -1.59961 -0.00001 0.00000 -0.01189 -0.01191 -1.61152 D15 0.43497 -0.00003 0.00000 -0.02034 -0.02040 0.41457 D16 0.08378 -0.00007 0.00000 -0.02439 -0.02443 0.05934 D17 -2.55845 -0.00001 0.00000 0.00800 0.00800 -2.55045 D18 -3.01629 -0.00014 0.00000 0.00690 0.00690 -3.00939 D19 -2.17922 0.00014 0.00000 0.02146 0.02145 -2.15777 D20 -3.08321 0.00020 0.00000 -0.01356 -0.01358 -3.09679 D21 2.74213 0.00006 0.00000 -0.01466 -0.01468 2.72746 D22 -2.70398 0.00034 0.00000 -0.00010 -0.00013 -2.70411 D23 -2.05530 -0.00004 0.00000 -0.01340 -0.01343 -2.06873 D24 -2.51314 -0.00017 0.00000 -0.01450 -0.01453 -2.52767 D25 -1.67607 0.00011 0.00000 0.00006 0.00003 -1.67605 D26 -3.09871 -0.00019 0.00000 -0.00382 -0.00378 -3.10249 D27 0.63607 -0.00004 0.00000 -0.01025 -0.01023 0.62584 D28 -1.15291 -0.00011 0.00000 -0.01933 -0.01930 -1.17221 D29 -0.31091 -0.00011 0.00000 -0.00321 -0.00319 -0.31411 D30 -2.85932 0.00004 0.00000 -0.00964 -0.00965 -2.86897 D31 1.63488 -0.00003 0.00000 -0.01872 -0.01871 1.61617 D32 -2.33367 -0.00007 0.00000 -0.00512 -0.00508 -2.33875 D33 1.40111 0.00008 0.00000 -0.01155 -0.01154 1.38957 D34 -0.38787 0.00000 0.00000 -0.02063 -0.02060 -0.40847 D35 -1.97477 0.00001 0.00000 -0.00770 -0.00769 -1.98245 D36 1.76001 0.00016 0.00000 -0.01413 -0.01414 1.74587 D37 -0.02897 0.00009 0.00000 -0.02321 -0.02320 -0.05217 D38 2.70869 0.00020 0.00000 -0.00307 -0.00305 2.70564 D39 1.67885 -0.00001 0.00000 -0.00199 -0.00195 1.67690 D40 2.13120 0.00005 0.00000 0.02209 0.02211 2.15330 D41 -1.42827 0.00018 0.00000 -0.00487 -0.00487 -1.43314 D42 -2.45811 -0.00003 0.00000 -0.00379 -0.00377 -2.46189 D43 -2.00576 0.00004 0.00000 0.02029 0.02028 -1.98548 D44 3.11590 0.00017 0.00000 -0.01434 -0.01435 3.10155 D45 2.08605 -0.00004 0.00000 -0.01326 -0.01325 2.07280 D46 2.53840 0.00002 0.00000 0.01082 0.01081 2.54921 D47 -2.70758 0.00018 0.00000 -0.01496 -0.01497 -2.72255 D48 2.54576 -0.00002 0.00000 -0.01389 -0.01387 2.53189 D49 2.99811 0.00004 0.00000 0.01020 0.01018 3.00829 D50 2.41740 0.00006 0.00000 0.00198 0.00198 2.41938 D51 -2.42228 0.00000 0.00000 0.00199 0.00198 -2.42030 D52 3.12284 0.00005 0.00000 0.01607 0.01607 3.13891 D53 -3.12408 0.00002 0.00000 -0.01547 -0.01549 -3.13957 D54 -1.68057 -0.00004 0.00000 -0.01546 -0.01549 -1.69606 D55 -2.41864 0.00000 0.00000 -0.00138 -0.00140 -2.42004 D56 1.71167 0.00011 0.00000 -0.01192 -0.01193 1.69973 D57 -3.12801 0.00005 0.00000 -0.01191 -0.01192 -3.13994 D58 2.41710 0.00009 0.00000 0.00217 0.00217 2.41927 D59 -2.69769 -0.00029 0.00000 -0.00674 -0.00671 -2.70440 D60 -1.67062 -0.00006 0.00000 -0.00541 -0.00539 -1.67601 D61 -2.17066 -0.00005 0.00000 0.01265 0.01263 -2.15803 D62 1.43858 -0.00020 0.00000 -0.00441 -0.00439 1.43419 D63 2.46565 0.00003 0.00000 -0.00308 -0.00307 2.46258 D64 1.96560 0.00004 0.00000 0.01498 0.01496 1.98056 D65 -3.07866 -0.00026 0.00000 -0.01823 -0.01823 -3.09689 D66 -2.05160 -0.00003 0.00000 -0.01690 -0.01691 -2.06851 D67 -2.55164 -0.00002 0.00000 0.00116 0.00112 -2.55052 D68 2.74769 -0.00022 0.00000 -0.02005 -0.02005 2.72764 D69 -2.50843 0.00001 0.00000 -0.01872 -0.01873 -2.52716 D70 -3.00847 0.00002 0.00000 -0.00065 -0.00070 -3.00917 D71 -0.88821 -0.00011 0.00000 -0.01299 -0.01301 -0.90122 D72 0.89298 0.00005 0.00000 0.00787 0.00789 0.90087 D73 2.54530 0.00005 0.00000 0.00461 0.00463 2.54993 D74 3.00607 0.00010 0.00000 0.00302 0.00303 3.00910 D75 2.13968 -0.00005 0.00000 0.01420 0.01420 2.15388 D76 -1.99968 0.00005 0.00000 0.01431 0.01435 -1.98533 D77 3.12121 -0.00029 0.00000 -0.01941 -0.01945 3.10176 D78 -2.70121 -0.00024 0.00000 -0.02101 -0.02105 -2.72226 D79 2.71559 -0.00039 0.00000 -0.00983 -0.00988 2.70571 D80 -1.42377 -0.00029 0.00000 -0.00972 -0.00973 -1.43350 D81 2.09064 -0.00001 0.00000 -0.01729 -0.01729 2.07335 D82 2.55141 0.00004 0.00000 -0.01889 -0.01889 2.53252 D83 1.68502 -0.00011 0.00000 -0.00771 -0.00772 1.67730 D84 -2.45434 -0.00001 0.00000 -0.00760 -0.00757 -2.46191 D85 -2.01592 0.00000 0.00000 -0.01138 -0.01139 -2.02731 D86 2.01208 -0.00010 0.00000 0.01612 0.01613 2.02822 D87 -0.38589 -0.00007 0.00000 -0.02315 -0.02309 -0.40898 D88 -0.02429 -0.00025 0.00000 -0.02850 -0.02844 -0.05273 D89 -1.15582 0.00002 0.00000 -0.01696 -0.01694 -1.17276 D90 1.63526 -0.00014 0.00000 -0.02081 -0.02081 1.61445 D91 -2.33010 0.00015 0.00000 -0.00725 -0.00719 -2.33728 D92 -1.96849 -0.00003 0.00000 -0.01260 -0.01254 -1.98103 D93 -3.10003 0.00024 0.00000 -0.00106 -0.00104 -3.10107 D94 -0.30895 0.00008 0.00000 -0.00491 -0.00490 -0.31385 D95 1.40193 0.00000 0.00000 -0.01152 -0.01148 1.39045 D96 1.76353 -0.00019 0.00000 -0.01687 -0.01683 1.74670 D97 0.63199 0.00008 0.00000 -0.00533 -0.00533 0.62667 D98 -2.86011 -0.00007 0.00000 -0.00917 -0.00919 -2.86930 D99 0.43352 -0.00006 0.00000 -0.01880 -0.01881 0.41471 D100 2.35495 -0.00023 0.00000 -0.01376 -0.01378 2.34118 D101 -1.37293 -0.00006 0.00000 -0.01346 -0.01347 -1.38640 D102 0.07970 0.00005 0.00000 -0.02037 -0.02036 0.05934 D103 2.00114 -0.00012 0.00000 -0.01533 -0.01533 1.98580 D104 -1.72675 0.00004 0.00000 -0.01503 -0.01502 -1.74177 D105 1.19233 -0.00012 0.00000 -0.01515 -0.01517 1.17716 D106 3.11376 -0.00030 0.00000 -0.01011 -0.01014 3.10362 D107 -0.61413 -0.00013 0.00000 -0.00980 -0.00982 -0.62395 D108 -1.59878 0.00004 0.00000 -0.01135 -0.01134 -1.61012 D109 0.32265 -0.00013 0.00000 -0.00631 -0.00631 0.31634 D110 2.87795 0.00004 0.00000 -0.00601 -0.00600 2.87195 Item Value Threshold Converged? Maximum Force 0.001848 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.037176 0.001800 NO RMS Displacement 0.006686 0.001200 NO Predicted change in Energy=-7.084123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221263 0.602392 0.072920 2 6 0 -1.500163 0.170668 -0.254218 3 1 0 0.601746 -0.083719 -0.024737 4 1 0 0.043230 1.626703 -0.112784 5 6 0 -2.591266 1.015790 -0.098476 6 1 0 -1.680922 -0.888578 -0.306987 7 1 0 -3.575552 0.644739 -0.324766 8 1 0 -2.466524 2.064191 -0.296290 9 6 0 -2.708578 1.177796 1.911842 10 6 0 -1.428504 1.607514 2.239055 11 1 0 -3.530158 1.866138 2.006130 12 1 0 -2.976201 0.154620 2.100016 13 6 0 -0.338739 0.759651 2.083171 14 1 0 -1.245268 2.666265 2.290633 15 1 0 0.646089 1.128534 2.310372 16 1 0 -0.464957 -0.289077 2.279138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388881 0.000000 3 H 1.075932 2.129647 0.000000 4 H 1.074083 2.126523 1.801454 0.000000 5 C 2.411886 1.388882 3.377823 2.704439 0.000000 6 H 2.120832 1.075854 2.436809 3.055659 2.121043 7 H 3.378048 2.130014 4.250940 3.755632 1.075967 8 H 2.704509 2.126276 3.755201 2.554199 1.074167 9 C 3.146341 2.677011 4.037326 3.445732 2.020244 10 C 2.675788 2.878553 3.479502 2.774439 2.676977 11 H 4.035238 3.479177 4.999900 4.161277 2.456416 12 H 3.449536 2.778733 4.168103 4.022495 2.392312 13 C 2.019812 2.675667 2.457450 2.391631 3.146279 14 H 3.197876 3.573407 4.041635 2.918446 3.200566 15 H 2.456688 3.478652 2.631398 2.546231 4.036797 16 H 2.391966 2.775051 2.547129 3.106405 3.446291 6 7 8 9 10 6 H 0.000000 7 H 2.437417 0.000000 8 H 3.055508 1.801555 0.000000 9 C 3.201435 2.457277 2.391679 0.000000 10 C 3.574426 3.479933 2.777411 1.389358 0.000000 11 H 4.044583 2.631911 2.543950 1.075964 2.130280 12 H 2.925692 2.545389 3.106205 1.074207 2.127346 13 C 3.198589 4.035880 3.448351 2.412537 1.389518 14 H 4.424289 4.044392 2.923376 2.121391 1.075727 15 H 4.041570 5.000026 4.166353 3.378616 2.130362 16 H 2.919934 4.162708 4.022060 2.705635 2.127695 11 12 13 14 15 11 H 0.000000 12 H 1.801382 0.000000 13 C 3.378669 2.706021 0.000000 14 H 2.437595 3.056276 2.121324 0.000000 15 H 4.251783 3.756826 1.075909 2.437671 0.000000 16 H 3.756986 2.556423 1.074320 3.056643 1.801393 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977372 1.205009 -0.257745 2 6 0 1.412122 -0.000633 0.277428 3 1 0 1.303274 2.124661 0.195747 4 1 0 0.822008 1.275221 -1.318211 5 6 0 0.976256 -1.206876 -0.255481 6 1 0 1.805296 0.000310 1.278865 7 1 0 1.299411 -2.126274 0.200570 8 1 0 0.822813 -1.278978 -1.316184 9 6 0 -0.978232 -1.205674 0.255755 10 6 0 -1.412386 0.001472 -0.277749 11 1 0 -1.301661 -2.124549 -0.201149 12 1 0 -0.825611 -1.278979 1.316535 13 6 0 -0.975506 1.206861 0.257912 14 1 0 -1.804242 0.002962 -1.279565 15 1 0 -1.298809 2.127231 -0.195933 16 1 0 -0.820229 1.277438 1.318606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914518 4.0349373 2.4722118 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 231.7829881868 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) = -231.619321275 A.U. after 11 cycles Convg = 0.8190D-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 0.000245567 0.000084678 0.000052269 2 6 -0.000189892 -0.000478514 -0.000205734 3 1 0.000059958 -0.000009430 0.000063526 4 1 0.000104311 0.000098886 -0.000033497 5 6 -0.000101914 0.000233778 -0.000064000 6 1 -0.000016251 -0.000013433 0.000048491 7 1 -0.000005052 -0.000003475 -0.000001458 8 1 -0.000092380 0.000091899 0.000028868 9 6 0.000119530 0.000037380 0.000062924 10 6 -0.000008644 -0.000245547 0.000040548 11 1 -0.000004068 0.000019145 0.000059351 12 1 0.000009590 -0.000039695 -0.000047257 13 6 -0.000165991 0.000029486 -0.000021498 14 1 0.000009935 0.000082349 -0.000020637 15 1 0.000051979 0.000041673 0.000006269 16 1 -0.000016675 0.000070820 0.000031836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478514 RMS 0.000114863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000255851 RMS 0.000034401 Search for a saddle point. Step number 16 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 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02730 0.00102 0.00458 0.00729 0.00788 Eigenvalues --- 0.00817 0.00913 0.00931 0.01111 0.01130 Eigenvalues --- 0.01154 0.01200 0.01240 0.01477 0.01534 Eigenvalues --- 0.01718 0.01740 0.01918 0.02218 0.02585 Eigenvalues --- 0.03203 0.03490 0.03756 0.04731 0.05616 Eigenvalues --- 0.05948 0.06098 0.07165 0.16716 0.21700 Eigenvalues --- 0.23651 0.25213 0.25534 0.26309 0.27400 Eigenvalues --- 0.28435 0.30878 0.30980 0.31323 0.32573 Eigenvalues --- 0.33162 0.39092 Eigenvectors required to have negative eigenvalues: R21 R5 R25 R23 R8 1 -0.31709 0.29047 -0.18826 -0.18797 0.17496 R16 R18 R7 R24 R26 1 0.16857 0.15435 0.14890 -0.14419 -0.14224 RFO step: Lambda0=4.545576428D-08 Lambda=-4.82938178D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225134 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62460 0.00026 0.00000 0.00125 0.00126 2.62586 R2 2.03322 0.00003 0.00000 0.00012 0.00012 2.03334 R3 2.02972 0.00007 0.00000 0.00038 0.00039 2.03011 R4 5.05651 0.00000 0.00000 0.00384 0.00384 5.06034 R5 3.81689 -0.00003 0.00000 0.00269 0.00269 3.81958 R6 6.04311 0.00002 0.00000 0.00659 0.00659 6.04970 R7 4.64247 -0.00003 0.00000 0.00162 0.00162 4.64409 R8 4.52016 -0.00002 0.00000 0.00252 0.00252 4.52268 R9 2.62461 0.00018 0.00000 0.00126 0.00127 2.62588 R10 2.03307 0.00001 0.00000 -0.00005 -0.00005 2.03302 R11 5.05882 0.00003 0.00000 -0.00104 -0.00105 5.05777 R12 5.43968 0.00004 0.00000 0.00173 0.00173 5.44140 R13 5.25104 -0.00002 0.00000 -0.00752 -0.00752 5.24352 R14 5.05628 0.00006 0.00000 0.00475 0.00474 5.06102 R15 5.24409 0.00001 0.00000 0.00946 0.00945 5.25354 R16 4.64391 0.00001 0.00000 -0.00002 -0.00001 4.64389 R17 5.24293 0.00006 0.00000 0.00851 0.00850 5.25143 R18 4.51953 0.00003 0.00000 0.00148 0.00148 4.52101 R19 2.03328 0.00000 0.00000 0.00007 0.00007 2.03335 R20 2.02988 0.00004 0.00000 0.00015 0.00014 2.03002 R21 3.81771 0.00000 0.00000 0.00134 0.00134 3.81905 R22 5.05875 0.00001 0.00000 -0.00078 -0.00079 5.05796 R23 4.64195 -0.00001 0.00000 0.00383 0.00384 4.64579 R24 4.52081 -0.00001 0.00000 0.00042 0.00043 4.52124 R25 4.64358 0.00002 0.00000 0.00144 0.00144 4.64502 R26 4.51962 0.00001 0.00000 0.00050 0.00051 4.52013 R27 5.24855 0.00005 0.00000 -0.00508 -0.00509 5.24346 R28 2.62551 -0.00009 0.00000 -0.00025 -0.00024 2.62527 R29 2.03328 0.00002 0.00000 0.00010 0.00010 2.03338 R30 2.02996 0.00003 0.00000 0.00011 0.00011 2.03007 R31 2.62581 -0.00011 0.00000 -0.00120 -0.00119 2.62462 R32 2.03283 0.00008 0.00000 0.00039 0.00039 2.03322 R33 2.03317 0.00007 0.00000 0.00014 0.00015 2.03332 R34 2.03017 -0.00002 0.00000 -0.00047 -0.00047 2.02970 A1 2.07688 0.00000 0.00000 0.00066 0.00065 2.07753 A2 2.07426 0.00001 0.00000 0.00066 0.00066 2.07493 A3 1.63995 -0.00001 0.00000 -0.00215 -0.00215 1.63781 A4 2.22206 -0.00003 0.00000 0.00063 0.00062 2.22268 A5 1.98677 0.00000 0.00000 -0.00060 -0.00060 1.98617 A6 2.28913 -0.00002 0.00000 -0.00251 -0.00251 2.28662 A7 2.37380 -0.00002 0.00000 -0.00077 -0.00078 2.37302 A8 1.51995 0.00000 0.00000 0.00040 0.00041 1.52036 A9 1.49471 0.00001 0.00000 -0.00288 -0.00288 1.49183 A10 1.14095 0.00001 0.00000 0.00292 0.00292 1.14387 A11 1.43668 0.00000 0.00000 -0.00276 -0.00275 1.43393 A12 2.14121 0.00001 0.00000 -0.00147 -0.00147 2.13974 A13 0.85204 -0.00001 0.00000 -0.00087 -0.00087 0.85118 A14 0.85974 -0.00003 0.00000 -0.00112 -0.00112 0.85862 A15 0.70889 -0.00002 0.00000 -0.00138 -0.00138 0.70751 A16 0.85426 -0.00002 0.00000 -0.00134 -0.00134 0.85292 A17 1.12438 -0.00002 0.00000 -0.00169 -0.00168 1.12270 A18 0.76086 0.00002 0.00000 -0.00033 -0.00033 0.76053 A19 2.10346 -0.00006 0.00000 -0.00052 -0.00053 2.10294 A20 2.06270 0.00002 0.00000 0.00052 0.00052 2.06322 A21 1.67914 -0.00005 0.00000 0.00068 0.00068 1.67982 A22 1.86645 -0.00003 0.00000 -0.00014 -0.00015 1.86630 A23 2.06304 0.00003 0.00000 -0.00017 -0.00016 2.06288 A24 1.68012 -0.00004 0.00000 -0.00140 -0.00141 1.67871 A25 1.86659 -0.00003 0.00000 -0.00047 -0.00048 1.86612 A26 1.91161 0.00001 0.00000 -0.00264 -0.00264 1.90896 A27 2.13900 -0.00001 0.00000 -0.00081 -0.00081 2.13819 A28 1.51739 0.00000 0.00000 -0.00306 -0.00306 1.51433 A29 1.90975 0.00001 0.00000 0.00158 0.00158 1.91134 A30 1.51511 0.00002 0.00000 0.00224 0.00224 1.51735 A31 0.93513 -0.00004 0.00000 -0.00057 -0.00057 0.93457 A32 1.03800 -0.00003 0.00000 -0.00110 -0.00110 1.03690 A33 0.77026 -0.00001 0.00000 0.00038 0.00039 0.77065 A34 0.77087 -0.00003 0.00000 -0.00120 -0.00120 0.76967 A35 1.03762 -0.00002 0.00000 -0.00003 -0.00003 1.03759 A36 0.95667 -0.00002 0.00000 -0.00051 -0.00051 0.95616 A37 2.07743 -0.00002 0.00000 -0.00038 -0.00038 2.07705 A38 2.07375 0.00006 0.00000 0.00221 0.00221 2.07596 A39 2.22306 -0.00004 0.00000 -0.00197 -0.00198 2.22108 A40 1.98678 -0.00001 0.00000 -0.00072 -0.00072 1.98605 A41 2.28792 -0.00001 0.00000 0.00038 0.00038 2.28830 A42 1.52069 0.00001 0.00000 -0.00121 -0.00121 1.51949 A43 1.49266 0.00000 0.00000 0.00190 0.00190 1.49456 A44 1.43467 -0.00002 0.00000 0.00112 0.00112 1.43580 A45 2.14036 0.00000 0.00000 -0.00015 -0.00016 2.14020 A46 0.85179 -0.00002 0.00000 -0.00038 -0.00038 0.85141 A47 0.85927 -0.00001 0.00000 0.00009 0.00009 0.85936 A48 0.76085 0.00001 0.00000 -0.00027 -0.00027 0.76058 A49 0.85155 0.00003 0.00000 0.00018 0.00018 0.85173 A50 0.85887 0.00006 0.00000 0.00098 0.00098 0.85985 A51 2.28666 0.00003 0.00000 0.00230 0.00229 2.28895 A52 0.76087 0.00000 0.00000 -0.00032 -0.00032 0.76054 A53 2.22248 0.00003 0.00000 -0.00096 -0.00097 2.22151 A54 1.51991 0.00000 0.00000 -0.00006 -0.00006 1.51985 A55 1.43530 -0.00002 0.00000 0.00138 0.00139 1.43669 A56 1.49180 -0.00002 0.00000 0.00273 0.00273 1.49454 A57 2.14118 -0.00001 0.00000 -0.00019 -0.00020 2.14098 A58 2.07717 -0.00001 0.00000 -0.00057 -0.00057 2.07660 A59 2.07474 0.00001 0.00000 0.00020 0.00020 2.07494 A60 1.98643 -0.00001 0.00000 0.00032 0.00032 1.98675 A61 0.93485 0.00007 0.00000 0.00003 0.00003 0.93488 A62 1.03725 0.00007 0.00000 0.00092 0.00093 1.03817 A63 1.67986 0.00005 0.00000 -0.00093 -0.00094 1.67892 A64 0.77050 0.00005 0.00000 -0.00027 -0.00027 0.77023 A65 0.77002 0.00005 0.00000 0.00097 0.00097 0.77099 A66 2.13773 0.00002 0.00000 -0.00026 -0.00026 2.13747 A67 1.03764 0.00006 0.00000 -0.00018 -0.00018 1.03746 A68 0.95613 0.00006 0.00000 0.00084 0.00084 0.95697 A69 1.86631 0.00005 0.00000 0.00026 0.00025 1.86657 A70 1.51425 -0.00003 0.00000 0.00209 0.00210 1.51634 A71 1.67882 0.00005 0.00000 0.00143 0.00142 1.68025 A72 1.91071 -0.00002 0.00000 -0.00252 -0.00252 1.90819 A73 1.86610 0.00005 0.00000 0.00090 0.00090 1.86700 A74 1.51637 -0.00002 0.00000 -0.00282 -0.00282 1.51354 A75 2.10301 0.00004 0.00000 0.00027 0.00027 2.10328 A76 2.06308 -0.00001 0.00000 -0.00048 -0.00048 2.06260 A77 2.06274 -0.00002 0.00000 0.00020 0.00020 2.06295 A78 0.85165 0.00005 0.00000 -0.00008 -0.00008 0.85157 A79 0.85930 0.00006 0.00000 -0.00017 -0.00017 0.85913 A80 2.28798 0.00003 0.00000 -0.00104 -0.00105 2.28694 A81 0.76080 0.00002 0.00000 -0.00017 -0.00017 0.76062 A82 2.22155 0.00006 0.00000 0.00128 0.00127 2.22282 A83 1.51926 -0.00003 0.00000 0.00119 0.00120 1.52046 A84 1.43681 0.00000 0.00000 -0.00155 -0.00154 1.43527 A85 1.49413 -0.00003 0.00000 -0.00271 -0.00270 1.49142 A86 2.14141 0.00002 0.00000 -0.00021 -0.00022 2.14119 A87 2.07714 0.00000 0.00000 -0.00036 -0.00036 2.07679 A88 2.07492 -0.00002 0.00000 -0.00051 -0.00051 2.07442 A89 1.98636 0.00000 0.00000 0.00036 0.00036 1.98673 D1 3.10462 -0.00003 0.00000 -0.00321 -0.00322 3.10140 D2 0.31617 -0.00001 0.00000 -0.00265 -0.00265 0.31352 D3 2.34227 -0.00003 0.00000 -0.00517 -0.00517 2.33709 D4 1.98703 -0.00002 0.00000 -0.00619 -0.00619 1.98084 D5 -0.62377 0.00000 0.00000 -0.00210 -0.00210 -0.62587 D6 2.87096 0.00002 0.00000 -0.00154 -0.00154 2.86943 D7 -1.38612 0.00001 0.00000 -0.00406 -0.00406 -1.39018 D8 -1.74136 0.00001 0.00000 -0.00508 -0.00508 -1.74643 D9 0.49282 0.00000 0.00000 -0.00010 -0.00010 0.49272 D10 -2.29563 0.00002 0.00000 0.00046 0.00047 -2.29516 D11 -0.26953 0.00001 0.00000 -0.00206 -0.00206 -0.27159 D12 -0.62476 0.00001 0.00000 -0.00308 -0.00307 -0.62784 D13 1.17693 -0.00001 0.00000 -0.00505 -0.00506 1.17187 D14 -1.61152 0.00001 0.00000 -0.00449 -0.00449 -1.61601 D15 0.41457 0.00000 0.00000 -0.00701 -0.00702 0.40756 D16 0.05934 0.00000 0.00000 -0.00803 -0.00803 0.05131 D17 -2.55045 0.00000 0.00000 0.00062 0.00061 -2.54984 D18 -3.00939 0.00002 0.00000 0.00063 0.00062 -3.00877 D19 -2.15777 0.00000 0.00000 0.00456 0.00456 -2.15322 D20 -3.09679 -0.00003 0.00000 -0.00587 -0.00587 -3.10266 D21 2.72746 -0.00002 0.00000 -0.00586 -0.00586 2.72160 D22 -2.70411 -0.00003 0.00000 -0.00193 -0.00193 -2.70603 D23 -2.06873 0.00001 0.00000 -0.00535 -0.00536 -2.07409 D24 -2.52767 0.00003 0.00000 -0.00534 -0.00534 -2.53301 D25 -1.67605 0.00001 0.00000 -0.00141 -0.00141 -1.67746 D26 -3.10249 0.00003 0.00000 -0.00169 -0.00168 -3.10417 D27 0.62584 -0.00001 0.00000 -0.00348 -0.00348 0.62236 D28 -1.17221 -0.00001 0.00000 -0.00567 -0.00566 -1.17787 D29 -0.31411 0.00001 0.00000 -0.00212 -0.00211 -0.31622 D30 -2.86897 -0.00003 0.00000 -0.00391 -0.00391 -2.87288 D31 1.61617 -0.00002 0.00000 -0.00610 -0.00609 1.61008 D32 -2.33875 0.00001 0.00000 -0.00304 -0.00303 -2.34178 D33 1.38957 -0.00003 0.00000 -0.00483 -0.00483 1.38475 D34 -0.40847 -0.00002 0.00000 -0.00702 -0.00701 -0.41548 D35 -1.98245 0.00000 0.00000 -0.00446 -0.00445 -1.98691 D36 1.74587 -0.00004 0.00000 -0.00625 -0.00625 1.73962 D37 -0.05217 -0.00004 0.00000 -0.00844 -0.00843 -0.06061 D38 2.70564 -0.00004 0.00000 -0.00192 -0.00192 2.70373 D39 1.67690 0.00000 0.00000 -0.00088 -0.00088 1.67602 D40 2.15330 -0.00001 0.00000 0.00481 0.00482 2.15812 D41 -1.43314 -0.00003 0.00000 -0.00195 -0.00195 -1.43509 D42 -2.46189 0.00000 0.00000 -0.00091 -0.00091 -2.46280 D43 -1.98548 -0.00001 0.00000 0.00478 0.00479 -1.98069 D44 3.10155 -0.00004 0.00000 -0.00563 -0.00563 3.09592 D45 2.07280 0.00000 0.00000 -0.00460 -0.00460 2.06821 D46 2.54921 -0.00001 0.00000 0.00110 0.00110 2.55031 D47 -2.72255 -0.00003 0.00000 -0.00612 -0.00612 -2.72867 D48 2.53189 0.00000 0.00000 -0.00508 -0.00508 2.52680 D49 3.00829 -0.00001 0.00000 0.00061 0.00062 3.00891 D50 2.41938 -0.00001 0.00000 0.00064 0.00064 2.42001 D51 -2.42030 0.00001 0.00000 0.00143 0.00143 -2.41886 D52 3.13891 0.00000 0.00000 0.00604 0.00604 -3.13824 D53 -3.13957 0.00000 0.00000 -0.00456 -0.00456 3.13905 D54 -1.69606 0.00001 0.00000 -0.00377 -0.00376 -1.69983 D55 -2.42004 0.00001 0.00000 0.00084 0.00084 -2.41920 D56 1.69973 -0.00001 0.00000 -0.00443 -0.00444 1.69530 D57 -3.13994 0.00001 0.00000 -0.00364 -0.00364 3.13961 D58 2.41927 0.00000 0.00000 0.00097 0.00097 2.42023 D59 -2.70440 0.00005 0.00000 -0.00103 -0.00103 -2.70543 D60 -1.67601 0.00001 0.00000 -0.00115 -0.00115 -1.67717 D61 -2.15803 0.00002 0.00000 0.00598 0.00598 -2.15205 D62 1.43419 0.00003 0.00000 -0.00072 -0.00072 1.43347 D63 2.46258 0.00000 0.00000 -0.00084 -0.00084 2.46173 D64 1.98056 0.00001 0.00000 0.00629 0.00629 1.98685 D65 -3.09689 0.00002 0.00000 -0.00527 -0.00527 -3.10216 D66 -2.06851 -0.00001 0.00000 -0.00539 -0.00539 -2.07390 D67 -2.55052 0.00000 0.00000 0.00174 0.00174 -2.54879 D68 2.72764 0.00001 0.00000 -0.00578 -0.00578 2.72186 D69 -2.52716 -0.00002 0.00000 -0.00591 -0.00591 -2.53306 D70 -3.00917 -0.00001 0.00000 0.00122 0.00122 -3.00795 D71 -0.90122 0.00001 0.00000 -0.00349 -0.00349 -0.90472 D72 0.90087 -0.00002 0.00000 0.00431 0.00431 0.90518 D73 2.54993 -0.00001 0.00000 0.00078 0.00078 2.55071 D74 3.00910 -0.00002 0.00000 0.00026 0.00026 3.00936 D75 2.15388 -0.00001 0.00000 0.00463 0.00463 2.15851 D76 -1.98533 -0.00001 0.00000 0.00465 0.00465 -1.98068 D77 3.10176 0.00002 0.00000 -0.00564 -0.00564 3.09612 D78 -2.72226 0.00001 0.00000 -0.00616 -0.00616 -2.72841 D79 2.70571 0.00003 0.00000 -0.00179 -0.00179 2.70392 D80 -1.43350 0.00002 0.00000 -0.00177 -0.00177 -1.43527 D81 2.07335 -0.00001 0.00000 -0.00539 -0.00539 2.06796 D82 2.53252 -0.00002 0.00000 -0.00591 -0.00591 2.52661 D83 1.67730 0.00000 0.00000 -0.00154 -0.00154 1.67576 D84 -2.46191 -0.00001 0.00000 -0.00152 -0.00152 -2.46343 D85 -2.02731 0.00001 0.00000 -0.00457 -0.00457 -2.03188 D86 2.02822 -0.00001 0.00000 0.00309 0.00309 2.03130 D87 -0.40898 -0.00002 0.00000 -0.00663 -0.00663 -0.41561 D88 -0.05273 0.00000 0.00000 -0.00786 -0.00787 -0.06059 D89 -1.17276 -0.00002 0.00000 -0.00540 -0.00540 -1.17817 D90 1.61445 -0.00001 0.00000 -0.00540 -0.00540 1.60905 D91 -2.33728 -0.00003 0.00000 -0.00512 -0.00511 -2.34240 D92 -1.98103 -0.00002 0.00000 -0.00635 -0.00635 -1.98738 D93 -3.10107 -0.00003 0.00000 -0.00389 -0.00388 -3.10495 D94 -0.31385 -0.00003 0.00000 -0.00388 -0.00388 -0.31773 D95 1.39045 -0.00001 0.00000 -0.00514 -0.00514 1.38531 D96 1.74670 0.00000 0.00000 -0.00637 -0.00637 1.74033 D97 0.62667 -0.00001 0.00000 -0.00391 -0.00391 0.62276 D98 -2.86930 -0.00001 0.00000 -0.00391 -0.00391 -2.87321 D99 0.41471 0.00002 0.00000 -0.00670 -0.00671 0.40801 D100 2.34118 0.00002 0.00000 -0.00413 -0.00413 2.33705 D101 -1.38640 -0.00001 0.00000 -0.00493 -0.00493 -1.39133 D102 0.05934 0.00001 0.00000 -0.00746 -0.00747 0.05187 D103 1.98580 0.00001 0.00000 -0.00489 -0.00489 1.98091 D104 -1.74177 -0.00002 0.00000 -0.00569 -0.00569 -1.74747 D105 1.17716 0.00002 0.00000 -0.00482 -0.00482 1.17233 D106 3.10362 0.00002 0.00000 -0.00224 -0.00225 3.10138 D107 -0.62395 -0.00001 0.00000 -0.00305 -0.00305 -0.62700 D108 -1.61012 0.00001 0.00000 -0.00469 -0.00469 -1.61481 D109 0.31634 0.00002 0.00000 -0.00211 -0.00211 0.31423 D110 2.87195 -0.00002 0.00000 -0.00292 -0.00292 2.86903 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.011016 0.001800 NO RMS Displacement 0.002252 0.001200 NO Predicted change in Energy=-2.399714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221033 0.599572 0.072245 2 6 0 -1.501403 0.170246 -0.255130 3 1 0 0.600614 -0.088738 -0.022049 4 1 0 0.046968 1.622857 -0.115258 5 6 0 -2.590836 1.018629 -0.099434 6 1 0 -1.685037 -0.888511 -0.307279 7 1 0 -3.575797 0.650194 -0.327237 8 1 0 -2.464833 2.067604 -0.293782 9 6 0 -2.708521 1.175128 1.912010 10 6 0 -1.429386 1.607377 2.239022 11 1 0 -3.531598 1.861273 2.009801 12 1 0 -2.973195 0.150547 2.097035 13 6 0 -0.338253 0.762240 2.083513 14 1 0 -1.248664 2.666788 2.290196 15 1 0 0.645889 1.134363 2.308756 16 1 0 -0.461950 -0.285941 2.282610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389548 0.000000 3 H 1.075996 2.130698 0.000000 4 H 1.074287 2.127697 1.801325 0.000000 5 C 2.412685 1.389554 3.378995 2.706169 0.000000 6 H 2.121730 1.075829 2.438277 3.056744 2.121521 7 H 3.378845 2.130414 4.252243 3.757051 1.076005 8 H 2.706239 2.128300 3.757741 2.557110 1.074242 9 C 3.146999 2.676457 4.035880 3.450072 2.020953 10 C 2.677819 2.879467 3.479964 2.778938 2.676559 11 H 4.038051 3.480112 5.000613 4.168794 2.458446 12 H 3.446128 2.774751 4.161717 4.022850 2.392539 13 C 2.021237 2.678176 2.457443 2.392415 3.147240 14 H 3.201362 3.574254 4.044655 2.924836 3.198154 15 H 2.457547 3.480503 2.632619 2.544244 4.035984 16 H 2.393300 2.780053 2.545463 3.106811 3.450825 6 7 8 9 10 6 H 0.000000 7 H 2.437824 0.000000 8 H 3.057267 1.801225 0.000000 9 C 3.198651 2.458038 2.391949 0.000000 10 C 3.574698 3.479794 2.774717 1.389232 0.000000 11 H 4.042271 2.632567 2.546969 1.076017 2.129859 12 H 2.918856 2.547522 3.106372 1.074268 2.127407 13 C 3.202295 4.038063 3.446425 2.412065 1.388888 14 H 4.424642 4.041430 2.918052 2.121146 1.075933 15 H 4.045847 5.000551 4.161819 3.378038 2.129641 16 H 2.926868 4.169375 4.023494 2.705392 2.126613 11 12 13 14 15 11 H 0.000000 12 H 1.801668 0.000000 13 C 3.377981 2.705045 0.000000 14 H 2.437061 3.056598 2.121054 0.000000 15 H 4.250785 3.756393 1.075987 2.436802 0.000000 16 H 3.756020 2.555643 1.074069 3.055747 1.801460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975618 1.208276 -0.255356 2 6 0 1.412845 0.001912 0.277899 3 1 0 1.296627 2.128066 0.201487 4 1 0 0.822253 1.281528 -1.316114 5 6 0 0.979139 -1.204404 -0.258345 6 1 0 1.805137 0.001057 1.279655 7 1 0 1.305184 -2.124164 0.195002 8 1 0 0.822541 -1.275580 -1.318726 9 6 0 -0.974675 -1.207543 0.258234 10 6 0 -1.412522 -0.002923 -0.277625 11 1 0 -1.298298 -2.128120 -0.195219 12 1 0 -0.818514 -1.277475 1.318788 13 6 0 -0.980033 1.204514 0.255345 14 1 0 -1.804133 -0.005110 -1.279757 15 1 0 -1.304868 2.122654 -0.202093 16 1 0 -0.828162 1.278149 1.316070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904486 4.0319866 2.4710032 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 231.7378388351 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) = -231.619320761 A.U. after 11 cycles Convg = 0.3300D-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 -0.000223907 -0.000039650 0.000025763 2 6 0.000155866 0.000408355 0.000032667 3 1 -0.000047010 -0.000036366 -0.000047108 4 1 -0.000064009 -0.000022143 0.000023667 5 6 0.000069146 -0.000173106 0.000140713 6 1 0.000000900 0.000008585 0.000018190 7 1 0.000003128 -0.000034532 0.000049889 8 1 0.000118975 -0.000063656 -0.000113234 9 6 -0.000072552 0.000016248 0.000009172 10 6 -0.000160423 0.000223787 -0.000046015 11 1 -0.000026945 -0.000040157 -0.000101410 12 1 -0.000003626 0.000046196 0.000059180 13 6 0.000224862 -0.000046832 0.000015311 14 1 -0.000019020 -0.000050937 0.000011161 15 1 0.000020616 -0.000039743 0.000012119 16 1 0.000023999 -0.000156048 -0.000090066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408355 RMS 0.000105883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191760 RMS 0.000032981 Search for a saddle point. Step number 17 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 9 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02724 0.00091 0.00463 0.00746 0.00759 Eigenvalues --- 0.00815 0.00920 0.00955 0.01110 0.01131 Eigenvalues --- 0.01154 0.01201 0.01366 0.01489 0.01511 Eigenvalues --- 0.01695 0.01727 0.01921 0.02217 0.02589 Eigenvalues --- 0.03204 0.03501 0.03766 0.04736 0.05665 Eigenvalues --- 0.05965 0.06158 0.07193 0.16768 0.21812 Eigenvalues --- 0.23669 0.25275 0.25531 0.26313 0.27468 Eigenvalues --- 0.28431 0.30876 0.30986 0.31325 0.32588 Eigenvalues --- 0.33162 0.39094 Eigenvectors required to have negative eigenvalues: R21 R5 R25 R23 R16 1 -0.32490 0.28325 -0.19780 -0.19719 0.16311 R8 R24 R18 R7 R26 1 0.15946 -0.15117 0.14849 0.14671 -0.14398 RFO step: Lambda0=1.917883873D-10 Lambda=-3.45430560D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125259 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62586 -0.00019 0.00000 -0.00052 -0.00052 2.62535 R2 2.03334 0.00001 0.00000 -0.00002 -0.00002 2.03332 R3 2.03011 -0.00002 0.00000 -0.00007 -0.00007 2.03004 R4 5.06034 0.00002 0.00000 -0.00195 -0.00195 5.05840 R5 3.81958 0.00000 0.00000 -0.00147 -0.00147 3.81812 R6 6.04970 0.00000 0.00000 -0.00340 -0.00340 6.04630 R7 4.64409 0.00004 0.00000 -0.00069 -0.00069 4.64340 R8 4.52268 0.00001 0.00000 -0.00213 -0.00213 4.52055 R9 2.62588 -0.00016 0.00000 -0.00053 -0.00053 2.62535 R10 2.03302 -0.00001 0.00000 0.00003 0.00003 2.03305 R11 5.05777 -0.00002 0.00000 0.00044 0.00043 5.05820 R12 5.44140 -0.00003 0.00000 -0.00098 -0.00098 5.44043 R13 5.24352 0.00003 0.00000 0.00390 0.00390 5.24742 R14 5.06102 -0.00004 0.00000 -0.00266 -0.00266 5.05836 R15 5.25354 0.00000 0.00000 -0.00601 -0.00601 5.24753 R16 4.64389 -0.00002 0.00000 -0.00062 -0.00062 4.64327 R17 5.25143 -0.00003 0.00000 -0.00376 -0.00376 5.24767 R18 4.52101 -0.00002 0.00000 -0.00033 -0.00033 4.52068 R19 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03333 R20 2.03002 -0.00002 0.00000 0.00001 0.00001 2.03004 R21 3.81905 0.00000 0.00000 -0.00116 -0.00116 3.81789 R22 5.05796 -0.00003 0.00000 0.00013 0.00012 5.05809 R23 4.64579 -0.00001 0.00000 -0.00261 -0.00261 4.64318 R24 4.52124 0.00000 0.00000 -0.00056 -0.00056 4.52069 R25 4.64502 -0.00003 0.00000 -0.00193 -0.00193 4.64309 R26 4.52013 0.00002 0.00000 0.00068 0.00068 4.52081 R27 5.24346 -0.00004 0.00000 0.00388 0.00388 5.24734 R28 2.62527 0.00005 0.00000 0.00005 0.00006 2.62532 R29 2.03338 -0.00001 0.00000 -0.00004 -0.00004 2.03334 R30 2.03007 -0.00004 0.00000 -0.00006 -0.00006 2.03001 R31 2.62462 0.00019 0.00000 0.00071 0.00071 2.62532 R32 2.03322 -0.00007 0.00000 -0.00016 -0.00015 2.03306 R33 2.03332 -0.00002 0.00000 0.00001 0.00001 2.03333 R34 2.02970 0.00007 0.00000 0.00037 0.00037 2.03006 A1 2.07753 -0.00001 0.00000 -0.00039 -0.00039 2.07714 A2 2.07493 -0.00001 0.00000 -0.00013 -0.00013 2.07480 A3 1.63781 0.00000 0.00000 0.00109 0.00109 1.63890 A4 2.22268 0.00004 0.00000 -0.00043 -0.00044 2.22224 A5 1.98617 0.00000 0.00000 0.00028 0.00028 1.98646 A6 2.28662 0.00003 0.00000 0.00095 0.00095 2.28757 A7 2.37302 0.00003 0.00000 0.00014 0.00014 2.37316 A8 1.52036 -0.00001 0.00000 -0.00055 -0.00055 1.51981 A9 1.49183 -0.00003 0.00000 0.00102 0.00102 1.49285 A10 1.14387 -0.00001 0.00000 -0.00123 -0.00123 1.14264 A11 1.43393 0.00000 0.00000 0.00165 0.00165 1.43558 A12 2.13974 0.00001 0.00000 0.00115 0.00115 2.14089 A13 0.85118 0.00003 0.00000 0.00049 0.00049 0.85166 A14 0.85862 0.00006 0.00000 0.00072 0.00072 0.85934 A15 0.70751 0.00004 0.00000 0.00073 0.00073 0.70824 A16 0.85292 0.00004 0.00000 0.00075 0.00076 0.85368 A17 1.12270 0.00004 0.00000 0.00103 0.00104 1.12373 A18 0.76053 0.00000 0.00000 0.00025 0.00025 0.76078 A19 2.10294 0.00005 0.00000 0.00019 0.00019 2.10313 A20 2.06322 -0.00002 0.00000 -0.00039 -0.00039 2.06283 A21 1.67982 0.00004 0.00000 -0.00032 -0.00032 1.67950 A22 1.86630 0.00002 0.00000 0.00015 0.00015 1.86645 A23 2.06288 -0.00003 0.00000 -0.00005 -0.00005 2.06283 A24 1.67871 0.00005 0.00000 0.00067 0.00067 1.67938 A25 1.86612 0.00005 0.00000 0.00032 0.00032 1.86644 A26 1.90896 -0.00001 0.00000 0.00055 0.00055 1.90952 A27 2.13819 0.00000 0.00000 -0.00058 -0.00058 2.13761 A28 1.51433 0.00000 0.00000 0.00076 0.00076 1.51509 A29 1.91134 -0.00002 0.00000 -0.00172 -0.00172 1.90962 A30 1.51735 -0.00004 0.00000 -0.00217 -0.00217 1.51519 A31 0.93457 0.00004 0.00000 0.00034 0.00034 0.93491 A32 1.03690 0.00005 0.00000 0.00077 0.00077 1.03767 A33 0.77065 0.00000 0.00000 -0.00023 -0.00023 0.77042 A34 0.76967 0.00005 0.00000 0.00078 0.00078 0.77045 A35 1.03759 0.00002 0.00000 0.00004 0.00004 1.03763 A36 0.95616 0.00003 0.00000 0.00041 0.00041 0.95658 A37 2.07705 0.00001 0.00000 0.00010 0.00010 2.07715 A38 2.07596 -0.00007 0.00000 -0.00133 -0.00133 2.07463 A39 2.22108 0.00004 0.00000 0.00122 0.00121 2.22229 A40 1.98605 0.00003 0.00000 0.00044 0.00044 1.98649 A41 2.28830 0.00000 0.00000 -0.00066 -0.00066 2.28764 A42 1.51949 -0.00002 0.00000 0.00023 0.00023 1.51972 A43 1.49456 0.00000 0.00000 -0.00154 -0.00154 1.49302 A44 1.43580 0.00004 0.00000 0.00008 0.00008 1.43588 A45 2.14020 0.00001 0.00000 0.00088 0.00088 2.14108 A46 0.85141 0.00002 0.00000 0.00030 0.00030 0.85171 A47 0.85936 0.00000 0.00000 -0.00003 -0.00003 0.85933 A48 0.76058 -0.00001 0.00000 0.00021 0.00021 0.76079 A49 0.85173 -0.00002 0.00000 0.00001 0.00001 0.85174 A50 0.85985 -0.00005 0.00000 -0.00057 -0.00057 0.85929 A51 2.28895 -0.00004 0.00000 -0.00128 -0.00128 2.28767 A52 0.76054 0.00000 0.00000 0.00024 0.00024 0.76078 A53 2.22151 -0.00003 0.00000 0.00075 0.00074 2.22226 A54 1.51985 -0.00001 0.00000 -0.00010 -0.00010 1.51976 A55 1.43669 0.00002 0.00000 -0.00087 -0.00087 1.43582 A56 1.49454 0.00002 0.00000 -0.00148 -0.00148 1.49306 A57 2.14098 0.00001 0.00000 0.00002 0.00002 2.14100 A58 2.07660 0.00002 0.00000 0.00043 0.00043 2.07703 A59 2.07494 -0.00002 0.00000 -0.00020 -0.00019 2.07475 A60 1.98675 0.00001 0.00000 -0.00023 -0.00023 1.98653 A61 0.93488 -0.00005 0.00000 0.00004 0.00004 0.93491 A62 1.03817 -0.00006 0.00000 -0.00059 -0.00059 1.03758 A63 1.67892 -0.00004 0.00000 0.00051 0.00051 1.67943 A64 0.77023 -0.00003 0.00000 0.00020 0.00020 0.77042 A65 0.77099 -0.00004 0.00000 -0.00059 -0.00059 0.77041 A66 2.13747 -0.00001 0.00000 0.00018 0.00018 2.13766 A67 1.03746 -0.00004 0.00000 0.00018 0.00018 1.03764 A68 0.95697 -0.00005 0.00000 -0.00049 -0.00049 0.95649 A69 1.86657 -0.00003 0.00000 -0.00012 -0.00013 1.86644 A70 1.51634 0.00001 0.00000 -0.00111 -0.00111 1.51523 A71 1.68025 -0.00004 0.00000 -0.00075 -0.00075 1.67950 A72 1.90819 0.00001 0.00000 0.00136 0.00136 1.90955 A73 1.86700 -0.00005 0.00000 -0.00061 -0.00061 1.86639 A74 1.51354 0.00002 0.00000 0.00157 0.00157 1.51511 A75 2.10328 -0.00003 0.00000 -0.00010 -0.00010 2.10318 A76 2.06260 0.00001 0.00000 0.00020 0.00020 2.06280 A77 2.06295 0.00001 0.00000 -0.00012 -0.00012 2.06283 A78 0.85157 -0.00003 0.00000 0.00013 0.00013 0.85170 A79 0.85913 -0.00004 0.00000 0.00019 0.00019 0.85932 A80 2.28694 -0.00002 0.00000 0.00072 0.00072 2.28766 A81 0.76062 0.00000 0.00000 0.00014 0.00014 0.76076 A82 2.22282 -0.00005 0.00000 -0.00053 -0.00053 2.22229 A83 1.52046 0.00002 0.00000 -0.00059 -0.00059 1.51987 A84 1.43527 -0.00002 0.00000 0.00024 0.00024 1.43550 A85 1.49142 0.00002 0.00000 0.00150 0.00150 1.49292 A86 2.14119 -0.00002 0.00000 -0.00041 -0.00041 2.14078 A87 2.07679 0.00001 0.00000 0.00026 0.00026 2.07705 A88 2.07442 0.00002 0.00000 0.00043 0.00043 2.07485 A89 1.98673 -0.00001 0.00000 -0.00024 -0.00024 1.98649 D1 3.10140 0.00002 0.00000 0.00118 0.00118 3.10259 D2 0.31352 0.00003 0.00000 0.00200 0.00200 0.31552 D3 2.33709 0.00003 0.00000 0.00230 0.00230 2.33940 D4 1.98084 0.00002 0.00000 0.00284 0.00284 1.98368 D5 -0.62587 0.00000 0.00000 0.00084 0.00084 -0.62504 D6 2.86943 0.00000 0.00000 0.00165 0.00165 2.87108 D7 -1.39018 0.00000 0.00000 0.00196 0.00196 -1.38823 D8 -1.74643 0.00000 0.00000 0.00250 0.00250 -1.74394 D9 0.49272 -0.00001 0.00000 0.00007 0.00007 0.49279 D10 -2.29516 -0.00001 0.00000 0.00089 0.00089 -2.29428 D11 -0.27159 -0.00001 0.00000 0.00119 0.00119 -0.27040 D12 -0.62784 -0.00001 0.00000 0.00173 0.00173 -0.62611 D13 1.17187 0.00001 0.00000 0.00281 0.00281 1.17468 D14 -1.61601 0.00002 0.00000 0.00362 0.00362 -1.61239 D15 0.40756 0.00002 0.00000 0.00393 0.00393 0.41149 D16 0.05131 0.00001 0.00000 0.00447 0.00447 0.05578 D17 -2.54984 0.00001 0.00000 -0.00007 -0.00007 -2.54991 D18 -3.00877 -0.00001 0.00000 -0.00008 -0.00008 -3.00885 D19 -2.15322 0.00001 0.00000 -0.00227 -0.00227 -2.15549 D20 -3.10266 0.00003 0.00000 0.00322 0.00322 -3.09945 D21 2.72160 0.00001 0.00000 0.00321 0.00321 2.72481 D22 -2.70603 0.00003 0.00000 0.00101 0.00101 -2.70502 D23 -2.07409 -0.00001 0.00000 0.00297 0.00297 -2.07111 D24 -2.53301 -0.00003 0.00000 0.00296 0.00296 -2.53005 D25 -1.67746 -0.00001 0.00000 0.00077 0.00077 -1.67669 D26 -3.10417 -0.00001 0.00000 0.00138 0.00139 -3.10279 D27 0.62236 0.00003 0.00000 0.00270 0.00270 0.62506 D28 -1.17787 0.00001 0.00000 0.00289 0.00290 -1.17497 D29 -0.31622 -0.00001 0.00000 0.00050 0.00050 -0.31572 D30 -2.87288 0.00003 0.00000 0.00182 0.00182 -2.87106 D31 1.61008 0.00001 0.00000 0.00201 0.00201 1.61209 D32 -2.34178 0.00000 0.00000 0.00214 0.00214 -2.33964 D33 1.38475 0.00004 0.00000 0.00346 0.00346 1.38821 D34 -0.41548 0.00002 0.00000 0.00365 0.00365 -0.41183 D35 -1.98691 0.00002 0.00000 0.00291 0.00292 -1.98399 D36 1.73962 0.00006 0.00000 0.00423 0.00423 1.74386 D37 -0.06061 0.00004 0.00000 0.00442 0.00443 -0.05618 D38 2.70373 0.00004 0.00000 0.00114 0.00113 2.70486 D39 1.67602 0.00000 0.00000 0.00052 0.00052 1.67653 D40 2.15812 0.00002 0.00000 -0.00254 -0.00254 2.15558 D41 -1.43509 0.00003 0.00000 0.00074 0.00074 -1.43435 D42 -2.46280 -0.00001 0.00000 0.00012 0.00012 -2.46268 D43 -1.98069 0.00001 0.00000 -0.00294 -0.00294 -1.98364 D44 3.09592 0.00005 0.00000 0.00321 0.00321 3.09912 D45 2.06821 0.00000 0.00000 0.00259 0.00259 2.07080 D46 2.55031 0.00003 0.00000 -0.00047 -0.00047 2.54984 D47 -2.72867 0.00005 0.00000 0.00349 0.00349 -2.72518 D48 2.52680 0.00000 0.00000 0.00287 0.00287 2.52967 D49 3.00891 0.00003 0.00000 -0.00019 -0.00019 3.00872 D50 2.42001 0.00001 0.00000 -0.00036 -0.00036 2.41966 D51 -2.41886 -0.00002 0.00000 -0.00083 -0.00083 -2.41969 D52 -3.13824 0.00000 0.00000 -0.00319 -0.00319 -3.14143 D53 3.13905 -0.00001 0.00000 0.00243 0.00243 3.14148 D54 -1.69983 -0.00003 0.00000 0.00196 0.00196 -1.69787 D55 -2.41920 -0.00001 0.00000 -0.00041 -0.00041 -2.41961 D56 1.69530 0.00000 0.00000 0.00223 0.00223 1.69753 D57 3.13961 -0.00003 0.00000 0.00176 0.00176 3.14137 D58 2.42023 -0.00001 0.00000 -0.00061 -0.00061 2.41963 D59 -2.70543 -0.00004 0.00000 0.00046 0.00046 -2.70497 D60 -1.67717 -0.00001 0.00000 0.00050 0.00050 -1.67667 D61 -2.15205 -0.00002 0.00000 -0.00332 -0.00332 -2.15537 D62 1.43347 -0.00003 0.00000 0.00080 0.00080 1.43427 D63 2.46173 0.00001 0.00000 0.00084 0.00084 2.46258 D64 1.98685 0.00000 0.00000 -0.00298 -0.00298 1.98387 D65 -3.10216 -0.00002 0.00000 0.00275 0.00275 -3.09941 D66 -2.07390 0.00002 0.00000 0.00280 0.00279 -2.07111 D67 -2.54879 0.00001 0.00000 -0.00102 -0.00102 -2.54981 D68 2.72186 -0.00001 0.00000 0.00302 0.00302 2.72488 D69 -2.53306 0.00003 0.00000 0.00306 0.00306 -2.53000 D70 -3.00795 0.00002 0.00000 -0.00076 -0.00076 -3.00871 D71 -0.90472 0.00000 0.00000 0.00171 0.00171 -0.90301 D72 0.90518 0.00002 0.00000 -0.00223 -0.00223 0.90295 D73 2.55071 0.00001 0.00000 -0.00066 -0.00066 2.55005 D74 3.00936 0.00002 0.00000 -0.00044 -0.00044 3.00893 D75 2.15851 0.00000 0.00000 -0.00271 -0.00271 2.15580 D76 -1.98068 0.00000 0.00000 -0.00273 -0.00273 -1.98341 D77 3.09612 -0.00001 0.00000 0.00310 0.00309 3.09921 D78 -2.72841 0.00000 0.00000 0.00332 0.00332 -2.72510 D79 2.70392 -0.00001 0.00000 0.00104 0.00104 2.70496 D80 -1.43527 -0.00001 0.00000 0.00103 0.00102 -1.43425 D81 2.06796 0.00001 0.00000 0.00292 0.00292 2.07088 D82 2.52661 0.00002 0.00000 0.00314 0.00314 2.52976 D83 1.67576 0.00000 0.00000 0.00087 0.00087 1.67663 D84 -2.46343 0.00000 0.00000 0.00085 0.00085 -2.46258 D85 -2.03188 -0.00002 0.00000 0.00236 0.00236 -2.02952 D86 2.03130 0.00002 0.00000 -0.00172 -0.00172 2.02958 D87 -0.41561 0.00002 0.00000 0.00375 0.00375 -0.41187 D88 -0.06059 0.00001 0.00000 0.00438 0.00438 -0.05621 D89 -1.17817 0.00002 0.00000 0.00315 0.00315 -1.17501 D90 1.60905 0.00002 0.00000 0.00306 0.00307 1.61212 D91 -2.34240 0.00004 0.00000 0.00280 0.00280 -2.33959 D92 -1.98738 0.00003 0.00000 0.00344 0.00344 -1.98393 D93 -3.10495 0.00004 0.00000 0.00221 0.00221 -3.10274 D94 -0.31773 0.00003 0.00000 0.00212 0.00212 -0.31561 D95 1.38531 0.00001 0.00000 0.00286 0.00286 1.38817 D96 1.74033 0.00000 0.00000 0.00350 0.00350 1.74383 D97 0.62276 0.00002 0.00000 0.00227 0.00227 0.62503 D98 -2.87321 0.00001 0.00000 0.00218 0.00218 -2.87103 D99 0.40801 -0.00002 0.00000 0.00351 0.00350 0.41151 D100 2.33705 -0.00001 0.00000 0.00241 0.00241 2.33945 D101 -1.39133 0.00003 0.00000 0.00316 0.00316 -1.38817 D102 0.05187 -0.00002 0.00000 0.00389 0.00389 0.05576 D103 1.98091 -0.00002 0.00000 0.00279 0.00279 1.98370 D104 -1.74747 0.00003 0.00000 0.00354 0.00354 -1.74393 D105 1.17233 -0.00002 0.00000 0.00239 0.00239 1.17472 D106 3.10138 -0.00002 0.00000 0.00129 0.00129 3.10266 D107 -0.62700 0.00003 0.00000 0.00204 0.00204 -0.62496 D108 -1.61481 -0.00001 0.00000 0.00241 0.00241 -1.61240 D109 0.31423 -0.00001 0.00000 0.00131 0.00131 0.31554 D110 2.86903 0.00004 0.00000 0.00207 0.00207 2.87110 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006177 0.001800 NO RMS Displacement 0.001253 0.001200 NO Predicted change in Energy=-1.727054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221077 0.601258 0.072520 2 6 0 -1.500731 0.170572 -0.254704 3 1 0 0.601253 -0.086024 -0.023202 4 1 0 0.045302 1.625079 -0.114140 5 6 0 -2.591083 1.017280 -0.098814 6 1 0 -1.682914 -0.888483 -0.306187 7 1 0 -3.575723 0.647250 -0.325349 8 1 0 -2.465783 2.065864 -0.295747 9 6 0 -2.708585 1.176541 1.911807 10 6 0 -1.428993 1.607345 2.239066 11 1 0 -3.530933 1.863796 2.007668 12 1 0 -2.974822 0.152696 2.098474 13 6 0 -0.338524 0.760794 2.083246 14 1 0 -1.246955 2.666431 2.290591 15 1 0 0.646024 1.131094 2.309739 16 1 0 -0.463487 -0.287869 2.280051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389273 0.000000 3 H 1.075985 2.130204 0.000000 4 H 1.074248 2.127338 1.801450 0.000000 5 C 2.412335 1.389274 3.378462 2.705584 0.000000 6 H 2.121253 1.075844 2.437507 3.056404 2.121252 7 H 3.378470 2.130211 4.251600 3.756671 1.075990 8 H 2.705439 2.127238 3.756543 2.555939 1.074249 9 C 3.146684 2.676687 4.036503 3.448121 2.020338 10 C 2.676788 2.878950 3.479548 2.776948 2.676624 11 H 4.036576 3.479519 5.000119 4.165155 2.457066 12 H 3.448015 2.776816 4.164950 4.023024 2.392245 13 C 2.020461 2.676770 2.457113 2.392241 3.146616 14 H 3.199563 3.573827 4.042960 2.921828 3.199318 15 H 2.457181 3.479587 2.631729 2.545600 4.036452 16 H 2.392175 2.776873 2.545464 3.106507 3.448054 6 7 8 9 10 6 H 0.000000 7 H 2.437533 0.000000 8 H 3.056331 1.801474 0.000000 9 C 3.199347 2.457019 2.392309 0.000000 10 C 3.573786 3.479433 2.776771 1.389261 0.000000 11 H 4.042788 2.631531 2.545800 1.075995 2.130133 12 H 2.921553 2.545698 3.106707 1.074237 2.127289 13 C 3.199513 4.036542 3.447905 2.412348 1.389262 14 H 4.423882 4.042696 2.921535 2.121228 1.075851 15 H 4.042983 5.000094 4.164817 3.378434 2.130142 16 H 2.921705 4.165160 4.022932 2.705654 2.127373 11 12 13 14 15 11 H 0.000000 12 H 1.801490 0.000000 13 C 3.378431 2.705565 0.000000 14 H 2.437380 3.056353 2.121248 0.000000 15 H 4.251478 3.756651 1.075991 2.437416 0.000000 16 H 3.756738 2.556144 1.074264 3.056440 1.801487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977464 1.205878 -0.256708 2 6 0 1.412447 -0.000473 0.277694 3 1 0 1.301410 2.125366 0.198644 4 1 0 0.823300 1.277868 -1.317397 5 6 0 0.976580 -1.206457 -0.256822 6 1 0 1.804186 -0.000666 1.279682 7 1 0 1.300003 -2.126234 0.198328 8 1 0 0.822434 -1.278071 -1.317540 9 6 0 -0.977373 -1.205867 0.256824 10 6 0 -1.412429 0.000406 -0.277665 11 1 0 -1.301442 -2.125359 -0.198456 12 1 0 -0.823207 -1.277714 1.317511 13 6 0 -0.976678 1.206481 0.256705 14 1 0 -1.804220 0.000453 -1.279642 15 1 0 -1.300151 2.126120 -0.198692 16 1 0 -0.822381 1.278430 1.317393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906820 4.0339178 2.4717403 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 231.7616845654 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) = -231.619322471 A.U. after 9 cycles Convg = 0.5519D-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 -0.000013167 0.000009272 -0.000014333 2 6 0.000026965 -0.000006253 -0.000000282 3 1 -0.000001998 -0.000009022 -0.000003237 4 1 -0.000008853 -0.000003937 -0.000001137 5 6 -0.000002695 0.000017506 0.000004622 6 1 0.000000880 -0.000005320 -0.000001722 7 1 0.000002209 -0.000006860 -0.000003165 8 1 -0.000007573 -0.000001153 0.000007637 9 6 -0.000013443 0.000004937 -0.000020748 10 6 0.000028477 -0.000004180 0.000013890 11 1 -0.000001545 -0.000003595 -0.000000093 12 1 -0.000001815 -0.000002261 -0.000000088 13 6 -0.000005588 -0.000008805 0.000015134 14 1 0.000002877 -0.000001532 0.000002148 15 1 0.000002308 -0.000000180 -0.000003032 16 1 -0.000007038 0.000021382 0.000004405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028477 RMS 0.000009728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014123 RMS 0.000002592 Search for a saddle point. Step number 18 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 9 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02758 0.00094 0.00483 0.00748 0.00759 Eigenvalues --- 0.00811 0.00909 0.00935 0.01110 0.01132 Eigenvalues --- 0.01153 0.01199 0.01379 0.01483 0.01530 Eigenvalues --- 0.01693 0.01738 0.01924 0.02230 0.02561 Eigenvalues --- 0.03205 0.03510 0.03778 0.04735 0.05694 Eigenvalues --- 0.05988 0.06192 0.07218 0.16782 0.21843 Eigenvalues --- 0.23684 0.25285 0.25547 0.26319 0.27511 Eigenvalues --- 0.28432 0.30882 0.30992 0.31334 0.32602 Eigenvalues --- 0.33170 0.39095 Eigenvectors required to have negative eigenvalues: R21 R5 R25 R23 R16 1 -0.32571 0.28210 -0.20063 -0.19915 0.16112 R8 R18 R24 R7 R26 1 0.15944 0.14980 -0.14884 0.14687 -0.14145 RFO step: Lambda0=7.256598315D-09 Lambda=-2.99179839D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014154 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 -0.00001 0.00000 0.00001 0.00001 2.62535 R2 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R3 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03002 R4 5.05840 0.00000 0.00000 -0.00022 -0.00022 5.05818 R5 3.81812 0.00000 0.00000 -0.00016 -0.00016 3.81796 R6 6.04630 0.00000 0.00000 -0.00035 -0.00035 6.04595 R7 4.64340 0.00000 0.00000 -0.00016 -0.00016 4.64324 R8 4.52055 0.00000 0.00000 0.00020 0.00020 4.52075 R9 2.62535 0.00001 0.00000 0.00000 0.00000 2.62535 R10 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R11 5.05820 0.00000 0.00000 0.00022 0.00022 5.05842 R12 5.44043 0.00000 0.00000 0.00015 0.00015 5.44058 R13 5.24742 0.00000 0.00000 0.00032 0.00032 5.24775 R14 5.05836 0.00000 0.00000 -0.00010 -0.00010 5.05826 R15 5.24753 0.00000 0.00000 -0.00017 -0.00017 5.24736 R16 4.64327 0.00000 0.00000 0.00006 0.00006 4.64333 R17 5.24767 0.00000 0.00000 -0.00043 -0.00043 5.24724 R18 4.52068 0.00000 0.00000 0.00002 0.00002 4.52069 R19 2.03333 0.00000 0.00000 0.00000 0.00000 2.03332 R20 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R21 3.81789 0.00000 0.00000 0.00017 0.00017 3.81806 R22 5.05809 0.00000 0.00000 0.00036 0.00036 5.05844 R23 4.64318 0.00000 0.00000 0.00003 0.00003 4.64321 R24 4.52069 0.00000 0.00000 -0.00002 -0.00002 4.52067 R25 4.64309 0.00000 0.00000 0.00029 0.00029 4.64338 R26 4.52081 -0.00001 0.00000 -0.00033 -0.00033 4.52048 R27 5.24734 0.00000 0.00000 0.00030 0.00030 5.24764 R28 2.62532 0.00001 0.00000 0.00004 0.00004 2.62536 R29 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R30 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R31 2.62532 -0.00001 0.00000 -0.00001 -0.00001 2.62531 R32 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R33 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R34 2.03006 -0.00001 0.00000 -0.00009 -0.00009 2.02998 A1 2.07714 0.00000 0.00000 -0.00007 -0.00007 2.07707 A2 2.07480 0.00000 0.00000 -0.00010 -0.00010 2.07469 A3 1.63890 0.00000 0.00000 0.00021 0.00021 1.63911 A4 2.22224 0.00000 0.00000 0.00004 0.00004 2.22229 A5 1.98646 0.00000 0.00000 0.00005 0.00005 1.98650 A6 2.28757 0.00000 0.00000 0.00015 0.00015 2.28773 A7 2.37316 0.00000 0.00000 0.00004 0.00004 2.37320 A8 1.51981 0.00000 0.00000 -0.00003 -0.00003 1.51978 A9 1.49285 0.00000 0.00000 0.00031 0.00031 1.49316 A10 1.14264 0.00000 0.00000 -0.00014 -0.00014 1.14250 A11 1.43558 0.00000 0.00000 0.00025 0.00025 1.43583 A12 2.14089 0.00000 0.00000 0.00008 0.00008 2.14097 A13 0.85166 0.00000 0.00000 0.00005 0.00005 0.85171 A14 0.85934 0.00000 0.00000 -0.00006 -0.00006 0.85928 A15 0.70824 0.00000 0.00000 0.00006 0.00006 0.70831 A16 0.85368 0.00000 0.00000 0.00008 0.00008 0.85376 A17 1.12373 0.00000 0.00000 -0.00001 -0.00001 1.12372 A18 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A19 2.10313 0.00000 0.00000 -0.00002 -0.00002 2.10311 A20 2.06283 0.00000 0.00000 0.00001 0.00001 2.06284 A21 1.67950 0.00000 0.00000 -0.00014 -0.00014 1.67936 A22 1.86645 0.00000 0.00000 -0.00008 -0.00008 1.86637 A23 2.06283 0.00000 0.00000 0.00002 0.00002 2.06285 A24 1.67938 0.00000 0.00000 0.00008 0.00008 1.67946 A25 1.86644 0.00000 0.00000 -0.00008 -0.00008 1.86635 A26 1.90952 0.00000 0.00000 0.00021 0.00021 1.90973 A27 2.13761 0.00000 0.00000 0.00010 0.00010 2.13771 A28 1.51509 0.00000 0.00000 0.00023 0.00023 1.51532 A29 1.90962 0.00000 0.00000 -0.00003 -0.00003 1.90959 A30 1.51519 0.00000 0.00000 -0.00001 -0.00001 1.51517 A31 0.93491 0.00000 0.00000 -0.00002 -0.00002 0.93489 A32 1.03767 0.00000 0.00000 -0.00010 -0.00010 1.03757 A33 0.77042 0.00000 0.00000 -0.00003 -0.00003 0.77040 A34 0.77045 0.00000 0.00000 -0.00006 -0.00006 0.77039 A35 1.03763 0.00000 0.00000 -0.00003 -0.00003 1.03760 A36 0.95658 0.00000 0.00000 -0.00011 -0.00011 0.95647 A37 2.07715 0.00000 0.00000 -0.00011 -0.00011 2.07703 A38 2.07463 0.00000 0.00000 0.00021 0.00021 2.07484 A39 2.22229 0.00000 0.00000 0.00003 0.00003 2.22233 A40 1.98649 0.00000 0.00000 -0.00001 -0.00001 1.98648 A41 2.28764 0.00000 0.00000 0.00003 0.00003 2.28767 A42 1.51972 0.00000 0.00000 0.00020 0.00020 1.51991 A43 1.49302 0.00000 0.00000 -0.00007 -0.00007 1.49295 A44 1.43588 0.00000 0.00000 -0.00040 -0.00040 1.43548 A45 2.14108 0.00000 0.00000 -0.00029 -0.00029 2.14078 A46 0.85171 0.00000 0.00000 -0.00002 -0.00002 0.85169 A47 0.85933 0.00000 0.00000 -0.00003 -0.00003 0.85930 A48 0.76079 0.00000 0.00000 0.00000 0.00000 0.76078 A49 0.85174 0.00000 0.00000 -0.00008 -0.00008 0.85166 A50 0.85929 0.00000 0.00000 0.00005 0.00005 0.85933 A51 2.28767 0.00000 0.00000 -0.00011 -0.00011 2.28756 A52 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A53 2.22226 0.00000 0.00000 0.00005 0.00005 2.22231 A54 1.51976 0.00000 0.00000 0.00007 0.00007 1.51983 A55 1.43582 0.00000 0.00000 -0.00021 -0.00021 1.43561 A56 1.49306 0.00000 0.00000 -0.00024 -0.00024 1.49282 A57 2.14100 0.00000 0.00000 -0.00009 -0.00009 2.14091 A58 2.07703 0.00000 0.00000 0.00005 0.00005 2.07708 A59 2.07475 0.00000 0.00000 0.00000 0.00000 2.07475 A60 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98651 A61 0.93491 0.00000 0.00000 -0.00002 -0.00002 0.93490 A62 1.03758 0.00000 0.00000 0.00006 0.00006 1.03764 A63 1.67943 0.00000 0.00000 0.00003 0.00003 1.67946 A64 0.77042 0.00000 0.00000 -0.00001 -0.00001 0.77042 A65 0.77041 0.00000 0.00000 0.00001 0.00001 0.77042 A66 2.13766 0.00000 0.00000 0.00002 0.00002 2.13767 A67 1.03764 0.00000 0.00000 -0.00003 -0.00003 1.03760 A68 0.95649 0.00000 0.00000 0.00005 0.00005 0.95654 A69 1.86644 0.00000 0.00000 -0.00007 -0.00007 1.86637 A70 1.51523 0.00000 0.00000 -0.00011 -0.00011 1.51512 A71 1.67950 0.00000 0.00000 -0.00011 -0.00011 1.67939 A72 1.90955 0.00000 0.00000 0.00015 0.00015 1.90969 A73 1.86639 0.00000 0.00000 0.00005 0.00005 1.86644 A74 1.51511 0.00000 0.00000 0.00017 0.00017 1.51528 A75 2.10318 0.00000 0.00000 -0.00006 -0.00006 2.10312 A76 2.06280 0.00000 0.00000 0.00005 0.00005 2.06284 A77 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A78 0.85170 0.00000 0.00000 -0.00001 -0.00001 0.85170 A79 0.85932 0.00000 0.00000 -0.00002 -0.00002 0.85930 A80 2.28766 0.00000 0.00000 0.00001 0.00001 2.28767 A81 0.76076 0.00000 0.00000 0.00001 0.00001 0.76077 A82 2.22229 0.00000 0.00000 -0.00004 -0.00004 2.22224 A83 1.51987 0.00000 0.00000 -0.00013 -0.00013 1.51974 A84 1.43550 0.00000 0.00000 0.00038 0.00038 1.43589 A85 1.49292 0.00000 0.00000 0.00016 0.00016 1.49309 A86 2.14078 0.00000 0.00000 0.00026 0.00026 2.14104 A87 2.07705 0.00000 0.00000 0.00006 0.00006 2.07710 A88 2.07485 0.00000 0.00000 -0.00019 -0.00019 2.07466 A89 1.98649 0.00000 0.00000 0.00003 0.00003 1.98652 D1 3.10259 0.00000 0.00000 0.00024 0.00024 3.10283 D2 0.31552 0.00000 0.00000 0.00018 0.00018 0.31570 D3 2.33940 0.00000 0.00000 0.00035 0.00035 2.33974 D4 1.98368 0.00000 0.00000 0.00042 0.00042 1.98410 D5 -0.62504 0.00000 0.00000 0.00003 0.00003 -0.62501 D6 2.87108 0.00000 0.00000 -0.00003 -0.00003 2.87105 D7 -1.38823 0.00000 0.00000 0.00013 0.00013 -1.38810 D8 -1.74394 0.00000 0.00000 0.00020 0.00020 -1.74374 D9 0.49279 0.00000 0.00000 0.00000 0.00000 0.49279 D10 -2.29428 0.00000 0.00000 -0.00006 -0.00006 -2.29433 D11 -0.27040 0.00000 0.00000 0.00011 0.00011 -0.27029 D12 -0.62611 0.00000 0.00000 0.00018 0.00018 -0.62593 D13 1.17468 0.00000 0.00000 0.00032 0.00032 1.17500 D14 -1.61239 0.00000 0.00000 0.00027 0.00027 -1.61212 D15 0.41149 0.00000 0.00000 0.00043 0.00043 0.41192 D16 0.05578 0.00000 0.00000 0.00050 0.00050 0.05627 D17 -2.54991 0.00000 0.00000 -0.00008 -0.00008 -2.54999 D18 -3.00885 0.00000 0.00000 -0.00001 -0.00001 -3.00886 D19 -2.15549 0.00000 0.00000 -0.00029 -0.00029 -2.15578 D20 -3.09945 0.00000 0.00000 0.00034 0.00034 -3.09910 D21 2.72481 0.00000 0.00000 0.00041 0.00041 2.72522 D22 -2.70502 0.00000 0.00000 0.00013 0.00013 -2.70489 D23 -2.07111 0.00000 0.00000 0.00034 0.00034 -2.07078 D24 -2.53005 0.00000 0.00000 0.00040 0.00040 -2.52964 D25 -1.67669 0.00000 0.00000 0.00012 0.00012 -1.67656 D26 -3.10279 0.00000 0.00000 0.00015 0.00015 -3.10264 D27 0.62506 0.00000 0.00000 0.00000 0.00000 0.62506 D28 -1.17497 0.00000 0.00000 0.00036 0.00036 -1.17461 D29 -0.31572 0.00000 0.00000 0.00020 0.00020 -0.31552 D30 -2.87106 0.00000 0.00000 0.00005 0.00005 -2.87100 D31 1.61209 0.00000 0.00000 0.00042 0.00042 1.61251 D32 -2.33964 0.00000 0.00000 0.00018 0.00018 -2.33946 D33 1.38821 0.00000 0.00000 0.00003 0.00003 1.38823 D34 -0.41183 0.00000 0.00000 0.00039 0.00039 -0.41143 D35 -1.98399 0.00000 0.00000 0.00026 0.00026 -1.98374 D36 1.74386 0.00000 0.00000 0.00011 0.00011 1.74396 D37 -0.05618 0.00000 0.00000 0.00047 0.00047 -0.05571 D38 2.70486 0.00000 0.00000 0.00015 0.00015 2.70501 D39 1.67653 0.00000 0.00000 0.00015 0.00015 1.67669 D40 2.15558 0.00000 0.00000 -0.00019 -0.00019 2.15539 D41 -1.43435 0.00000 0.00000 0.00017 0.00017 -1.43419 D42 -2.46268 0.00000 0.00000 0.00017 0.00017 -2.46251 D43 -1.98364 0.00000 0.00000 -0.00017 -0.00017 -1.98381 D44 3.09912 0.00000 0.00000 0.00035 0.00035 3.09947 D45 2.07080 0.00000 0.00000 0.00035 0.00035 2.07115 D46 2.54984 0.00000 0.00000 0.00001 0.00001 2.54985 D47 -2.72518 0.00000 0.00000 0.00039 0.00039 -2.72480 D48 2.52967 0.00000 0.00000 0.00039 0.00039 2.53006 D49 3.00872 0.00000 0.00000 0.00004 0.00004 3.00876 D50 2.41966 0.00000 0.00000 -0.00001 -0.00001 2.41965 D51 -2.41969 0.00000 0.00000 0.00007 0.00007 -2.41963 D52 -3.14143 0.00000 0.00000 -0.00035 -0.00035 3.14140 D53 3.14148 0.00000 0.00000 0.00029 0.00029 -3.14141 D54 -1.69787 0.00000 0.00000 0.00036 0.00036 -1.69751 D55 -2.41961 0.00000 0.00000 -0.00006 -0.00006 -2.41966 D56 1.69753 0.00000 0.00000 0.00039 0.00039 1.69792 D57 3.14137 0.00000 0.00000 0.00046 0.00046 -3.14136 D58 2.41963 0.00000 0.00000 0.00004 0.00004 2.41967 D59 -2.70497 0.00000 0.00000 0.00009 0.00009 -2.70488 D60 -1.67667 0.00000 0.00000 0.00011 0.00011 -1.67656 D61 -2.15537 0.00000 0.00000 -0.00042 -0.00042 -2.15579 D62 1.43427 0.00000 0.00000 0.00004 0.00004 1.43431 D63 2.46258 0.00000 0.00000 0.00006 0.00006 2.46263 D64 1.98387 0.00000 0.00000 -0.00047 -0.00047 1.98340 D65 -3.09941 0.00000 0.00000 0.00031 0.00031 -3.09909 D66 -2.07111 0.00000 0.00000 0.00033 0.00033 -2.07077 D67 -2.54981 0.00000 0.00000 -0.00019 -0.00019 -2.55000 D68 2.72488 0.00000 0.00000 0.00033 0.00033 2.72521 D69 -2.53000 0.00000 0.00000 0.00035 0.00035 -2.52965 D70 -3.00871 0.00000 0.00000 -0.00018 -0.00018 -3.00888 D71 -0.90301 0.00000 0.00000 0.00042 0.00042 -0.90259 D72 0.90295 0.00000 0.00000 -0.00033 -0.00033 0.90263 D73 2.55005 0.00000 0.00000 -0.00022 -0.00022 2.54983 D74 3.00893 0.00000 0.00000 -0.00018 -0.00018 3.00875 D75 2.15580 0.00000 0.00000 -0.00045 -0.00045 2.15535 D76 -1.98341 0.00000 0.00000 -0.00044 -0.00044 -1.98385 D77 3.09921 0.00000 0.00000 0.00028 0.00028 3.09949 D78 -2.72510 0.00000 0.00000 0.00032 0.00032 -2.72478 D79 2.70496 0.00000 0.00000 0.00005 0.00005 2.70501 D80 -1.43425 0.00000 0.00000 0.00006 0.00006 -1.43419 D81 2.07088 0.00000 0.00000 0.00025 0.00025 2.07113 D82 2.52976 0.00000 0.00000 0.00030 0.00030 2.53006 D83 1.67663 0.00000 0.00000 0.00003 0.00003 1.67666 D84 -2.46258 0.00000 0.00000 0.00003 0.00003 -2.46254 D85 -2.02952 0.00000 0.00000 0.00026 0.00026 -2.02926 D86 2.02958 0.00000 0.00000 -0.00037 -0.00037 2.02921 D87 -0.41187 0.00000 0.00000 0.00043 0.00043 -0.41144 D88 -0.05621 0.00000 0.00000 0.00051 0.00051 -0.05570 D89 -1.17501 0.00000 0.00000 0.00037 0.00037 -1.17464 D90 1.61212 0.00000 0.00000 0.00035 0.00035 1.61247 D91 -2.33959 0.00000 0.00000 0.00022 0.00022 -2.33937 D92 -1.98393 0.00000 0.00000 0.00030 0.00030 -1.98363 D93 -3.10274 0.00000 0.00000 0.00017 0.00017 -3.10257 D94 -0.31561 0.00000 0.00000 0.00015 0.00015 -0.31546 D95 1.38817 0.00000 0.00000 0.00016 0.00016 1.38833 D96 1.74383 0.00000 0.00000 0.00024 0.00024 1.74406 D97 0.62503 0.00000 0.00000 0.00010 0.00010 0.62513 D98 -2.87103 0.00000 0.00000 0.00008 0.00008 -2.87095 D99 0.41151 0.00000 0.00000 0.00041 0.00041 0.41192 D100 2.33945 0.00000 0.00000 0.00022 0.00022 2.33968 D101 -1.38817 0.00000 0.00000 0.00005 0.00005 -1.38812 D102 0.05576 0.00000 0.00000 0.00053 0.00053 0.05629 D103 1.98370 0.00000 0.00000 0.00035 0.00035 1.98405 D104 -1.74393 0.00000 0.00000 0.00017 0.00017 -1.74375 D105 1.17472 0.00000 0.00000 0.00029 0.00029 1.17501 D106 3.10266 0.00000 0.00000 0.00011 0.00011 3.10277 D107 -0.62496 0.00000 0.00000 -0.00007 -0.00007 -0.62503 D108 -1.61240 0.00000 0.00000 0.00030 0.00030 -1.61210 D109 0.31554 0.00000 0.00000 0.00012 0.00012 0.31566 D110 2.87110 0.00000 0.00000 -0.00005 -0.00005 2.87105 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000796 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-1.133049D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0205 -DE/DX = 0.0 ! ! R6 R(1,14) 3.1996 -DE/DX = 0.0 ! ! R7 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R8 R(1,16) 2.3922 -DE/DX = 0.0 ! ! R9 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R11 R(2,9) 2.6767 -DE/DX = 0.0 ! ! R12 R(2,10) 2.8789 -DE/DX = 0.0 ! ! R13 R(2,12) 2.7768 -DE/DX = 0.0 ! ! R14 R(2,13) 2.6768 -DE/DX = 0.0 ! ! R15 R(2,16) 2.7769 -DE/DX = 0.0 ! ! R16 R(3,13) 2.4571 -DE/DX = 0.0 ! ! R17 R(4,10) 2.7769 -DE/DX = 0.0 ! ! R18 R(4,13) 2.3922 -DE/DX = 0.0 ! ! R19 R(5,7) 1.076 -DE/DX = 0.0 ! ! R20 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R21 R(5,9) 2.0203 -DE/DX = 0.0 ! ! R22 R(5,10) 2.6766 -DE/DX = 0.0 ! ! R23 R(5,11) 2.4571 -DE/DX = 0.0 ! ! R24 R(5,12) 2.3922 -DE/DX = 0.0 ! ! R25 R(7,9) 2.457 -DE/DX = 0.0 ! ! R26 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R27 R(8,10) 2.7768 -DE/DX = 0.0 ! ! R28 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,11) 1.076 -DE/DX = 0.0 ! ! R30 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R31 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R32 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R33 R(13,15) 1.076 -DE/DX = 0.0 ! ! R34 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0114 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.877 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.9019 -DE/DX = 0.0 ! ! A4 A(2,1,15) 127.3252 -DE/DX = 0.0 ! ! A5 A(3,1,4) 113.8155 -DE/DX = 0.0 ! ! A6 A(3,1,10) 131.0682 -DE/DX = 0.0 ! ! A7 A(3,1,14) 135.9719 -DE/DX = 0.0 ! ! A8 A(3,1,15) 87.0787 -DE/DX = 0.0 ! ! A9 A(3,1,16) 85.534 -DE/DX = 0.0 ! ! A10 A(4,1,14) 65.4686 -DE/DX = 0.0 ! ! A11 A(4,1,15) 82.2526 -DE/DX = 0.0 ! ! A12 A(4,1,16) 122.6638 -DE/DX = 0.0 ! ! A13 A(10,1,15) 48.7967 -DE/DX = 0.0 ! ! A14 A(10,1,16) 49.2365 -DE/DX = 0.0 ! ! A15 A(13,1,14) 40.5794 -DE/DX = 0.0 ! ! A16 A(14,1,15) 48.9121 -DE/DX = 0.0 ! ! A17 A(14,1,16) 64.3851 -DE/DX = 0.0 ! ! A18 A(15,1,16) 43.5893 -DE/DX = 0.0 ! ! A19 A(1,2,5) 120.5003 -DE/DX = 0.0 ! ! A20 A(1,2,6) 118.1914 -DE/DX = 0.0 ! ! A21 A(1,2,9) 96.2284 -DE/DX = 0.0 ! ! A22 A(1,2,12) 106.9396 -DE/DX = 0.0 ! ! A23 A(5,2,6) 118.1912 -DE/DX = 0.0 ! ! A24 A(5,2,13) 96.2214 -DE/DX = 0.0 ! ! A25 A(5,2,16) 106.9389 -DE/DX = 0.0 ! ! A26 A(6,2,9) 109.4072 -DE/DX = 0.0 ! ! A27 A(6,2,10) 122.4759 -DE/DX = 0.0 ! ! A28 A(6,2,12) 86.8082 -DE/DX = 0.0 ! ! A29 A(6,2,13) 109.4131 -DE/DX = 0.0 ! ! A30 A(6,2,16) 86.8137 -DE/DX = 0.0 ! ! A31 A(9,2,13) 53.5663 -DE/DX = 0.0 ! ! A32 A(9,2,16) 59.4542 -DE/DX = 0.0 ! ! A33 A(10,2,12) 44.142 -DE/DX = 0.0 ! ! A34 A(10,2,16) 44.1434 -DE/DX = 0.0 ! ! A35 A(12,2,13) 59.4519 -DE/DX = 0.0 ! ! A36 A(12,2,16) 54.8078 -DE/DX = 0.0 ! ! A37 A(2,5,7) 119.0117 -DE/DX = 0.0 ! ! A38 A(2,5,8) 118.8675 -DE/DX = 0.0 ! ! A39 A(2,5,11) 127.3281 -DE/DX = 0.0 ! ! A40 A(7,5,8) 113.8174 -DE/DX = 0.0 ! ! A41 A(7,5,10) 131.072 -DE/DX = 0.0 ! ! A42 A(7,5,11) 87.0733 -DE/DX = 0.0 ! ! A43 A(7,5,12) 85.5436 -DE/DX = 0.0 ! ! A44 A(8,5,11) 82.2696 -DE/DX = 0.0 ! ! A45 A(8,5,12) 122.6747 -DE/DX = 0.0 ! ! A46 A(10,5,11) 48.7994 -DE/DX = 0.0 ! ! A47 A(10,5,12) 49.236 -DE/DX = 0.0 ! ! A48 A(11,5,12) 43.59 -DE/DX = 0.0 ! ! A49 A(2,9,7) 48.801 -DE/DX = 0.0 ! ! A50 A(2,9,8) 49.2334 -DE/DX = 0.0 ! ! A51 A(2,9,11) 131.0739 -DE/DX = 0.0 ! ! A52 A(7,9,8) 43.5895 -DE/DX = 0.0 ! ! A53 A(7,9,10) 127.3259 -DE/DX = 0.0 ! ! A54 A(7,9,11) 87.0757 -DE/DX = 0.0 ! ! A55 A(7,9,12) 82.2665 -DE/DX = 0.0 ! ! A56 A(8,9,11) 85.5459 -DE/DX = 0.0 ! ! A57 A(8,9,12) 122.6704 -DE/DX = 0.0 ! ! A58 A(10,9,11) 119.005 -DE/DX = 0.0 ! ! A59 A(10,9,12) 118.8743 -DE/DX = 0.0 ! ! A60 A(11,9,12) 113.8195 -DE/DX = 0.0 ! ! A61 A(1,10,5) 53.5665 -DE/DX = 0.0 ! ! A62 A(1,10,8) 59.4492 -DE/DX = 0.0 ! ! A63 A(1,10,9) 96.2243 -DE/DX = 0.0 ! ! A64 A(2,10,4) 44.1421 -DE/DX = 0.0 ! ! A65 A(2,10,8) 44.1412 -DE/DX = 0.0 ! ! A66 A(2,10,14) 122.4786 -DE/DX = 0.0 ! ! A67 A(4,10,5) 59.4523 -DE/DX = 0.0 ! ! A68 A(4,10,8) 54.8028 -DE/DX = 0.0 ! ! A69 A(4,10,9) 106.9392 -DE/DX = 0.0 ! ! A70 A(4,10,14) 86.8165 -DE/DX = 0.0 ! ! A71 A(5,10,13) 96.2281 -DE/DX = 0.0 ! ! A72 A(5,10,14) 109.4089 -DE/DX = 0.0 ! ! A73 A(8,10,13) 106.9363 -DE/DX = 0.0 ! ! A74 A(8,10,14) 86.8094 -DE/DX = 0.0 ! ! A75 A(9,10,13) 120.5031 -DE/DX = 0.0 ! ! A76 A(9,10,14) 118.1896 -DE/DX = 0.0 ! ! A77 A(13,10,14) 118.1913 -DE/DX = 0.0 ! ! A78 A(2,13,3) 48.7991 -DE/DX = 0.0 ! ! A79 A(2,13,4) 49.2354 -DE/DX = 0.0 ! ! A80 A(2,13,15) 131.073 -DE/DX = 0.0 ! ! A81 A(3,13,4) 43.5885 -DE/DX = 0.0 ! ! A82 A(3,13,10) 127.3277 -DE/DX = 0.0 ! ! A83 A(3,13,15) 87.0821 -DE/DX = 0.0 ! ! A84 A(3,13,16) 82.2482 -DE/DX = 0.0 ! ! A85 A(4,13,15) 85.5381 -DE/DX = 0.0 ! ! A86 A(4,13,16) 122.6577 -DE/DX = 0.0 ! ! A87 A(10,13,15) 119.0061 -DE/DX = 0.0 ! ! A88 A(10,13,16) 118.8801 -DE/DX = 0.0 ! ! A89 A(15,13,16) 113.8173 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7651 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.0778 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) 134.0375 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) 113.6567 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -35.812 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 164.5007 -DE/DX = 0.0 ! ! D7 D(4,1,2,9) -79.5396 -DE/DX = 0.0 ! ! D8 D(4,1,2,12) -99.9204 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 28.2349 -DE/DX = 0.0 ! ! D10 D(14,1,2,6) -131.4523 -DE/DX = 0.0 ! ! D11 D(14,1,2,9) -15.4927 -DE/DX = 0.0 ! ! D12 D(14,1,2,12) -35.8734 -DE/DX = 0.0 ! ! D13 D(15,1,2,5) 67.304 -DE/DX = 0.0 ! ! D14 D(15,1,2,6) -92.3832 -DE/DX = 0.0 ! ! D15 D(15,1,2,9) 23.5764 -DE/DX = 0.0 ! ! D16 D(15,1,2,12) 3.1957 -DE/DX = 0.0 ! ! D17 D(3,1,10,5) -146.0992 -DE/DX = 0.0 ! ! D18 D(3,1,10,8) -172.3941 -DE/DX = 0.0 ! ! D19 D(3,1,10,9) -123.5002 -DE/DX = 0.0 ! ! D20 D(15,1,10,5) -177.5852 -DE/DX = 0.0 ! ! D21 D(15,1,10,8) 156.1199 -DE/DX = 0.0 ! ! D22 D(15,1,10,9) -154.9862 -DE/DX = 0.0 ! ! D23 D(16,1,10,5) -118.6661 -DE/DX = 0.0 ! ! D24 D(16,1,10,8) -144.9611 -DE/DX = 0.0 ! ! D25 D(16,1,10,9) -96.0671 -DE/DX = 0.0 ! ! D26 D(1,2,5,7) -177.7766 -DE/DX = 0.0 ! ! D27 D(1,2,5,8) 35.8134 -DE/DX = 0.0 ! ! D28 D(1,2,5,11) -67.321 -DE/DX = 0.0 ! ! D29 D(6,2,5,7) -18.0894 -DE/DX = 0.0 ! ! D30 D(6,2,5,8) -164.4994 -DE/DX = 0.0 ! ! D31 D(6,2,5,11) 92.3662 -DE/DX = 0.0 ! ! D32 D(13,2,5,7) -134.0515 -DE/DX = 0.0 ! ! D33 D(13,2,5,8) 79.5385 -DE/DX = 0.0 ! ! D34 D(13,2,5,11) -23.5959 -DE/DX = 0.0 ! ! D35 D(16,2,5,7) -113.6744 -DE/DX = 0.0 ! ! D36 D(16,2,5,8) 99.9156 -DE/DX = 0.0 ! ! D37 D(16,2,5,11) -3.2188 -DE/DX = 0.0 ! ! D38 D(1,2,9,7) 154.9771 -DE/DX = 0.0 ! ! D39 D(1,2,9,8) 96.0583 -DE/DX = 0.0 ! ! D40 D(1,2,9,11) 123.5056 -DE/DX = 0.0 ! ! D41 D(6,2,9,7) -82.1825 -DE/DX = 0.0 ! ! D42 D(6,2,9,8) -141.1013 -DE/DX = 0.0 ! ! D43 D(6,2,9,11) -113.6539 -DE/DX = 0.0 ! ! D44 D(13,2,9,7) 177.5667 -DE/DX = 0.0 ! ! D45 D(13,2,9,8) 118.648 -DE/DX = 0.0 ! ! D46 D(13,2,9,11) 146.0953 -DE/DX = 0.0 ! ! D47 D(16,2,9,7) -156.1415 -DE/DX = 0.0 ! ! D48 D(16,2,9,8) 144.9397 -DE/DX = 0.0 ! ! D49 D(16,2,9,11) 172.387 -DE/DX = 0.0 ! ! D50 D(6,2,10,4) 138.6362 -DE/DX = 0.0 ! ! D51 D(6,2,10,8) -138.6382 -DE/DX = 0.0 ! ! D52 D(6,2,10,14) 180.0092 -DE/DX = 0.0 ! ! D53 D(12,2,10,4) -180.0063 -DE/DX = 0.0 ! ! D54 D(12,2,10,8) -97.2807 -DE/DX = 0.0 ! ! D55 D(12,2,10,14) -138.6333 -DE/DX = 0.0 ! ! D56 D(16,2,10,4) 97.2614 -DE/DX = 0.0 ! ! D57 D(16,2,10,8) -180.013 -DE/DX = 0.0 ! ! D58 D(16,2,10,14) 138.6343 -DE/DX = 0.0 ! ! D59 D(5,2,13,3) -154.9833 -DE/DX = 0.0 ! ! D60 D(5,2,13,4) -96.066 -DE/DX = 0.0 ! ! D61 D(5,2,13,15) -123.4936 -DE/DX = 0.0 ! ! D62 D(6,2,13,3) 82.1778 -DE/DX = 0.0 ! ! D63 D(6,2,13,4) 141.0952 -DE/DX = 0.0 ! ! D64 D(6,2,13,15) 113.6675 -DE/DX = 0.0 ! ! D65 D(9,2,13,3) -177.583 -DE/DX = 0.0 ! ! D66 D(9,2,13,4) -118.6656 -DE/DX = 0.0 ! ! D67 D(9,2,13,15) -146.0933 -DE/DX = 0.0 ! ! D68 D(12,2,13,3) 156.1242 -DE/DX = 0.0 ! ! D69 D(12,2,13,4) -144.9585 -DE/DX = 0.0 ! ! D70 D(12,2,13,15) -172.3862 -DE/DX = 0.0 ! ! D71 D(13,2,16,1) -51.7387 -DE/DX = 0.0 ! ! D72 D(1,4,10,13) 51.7355 -DE/DX = 0.0 ! ! D73 D(7,5,10,1) 146.1071 -DE/DX = 0.0 ! ! D74 D(7,5,10,4) 172.3987 -DE/DX = 0.0 ! ! D75 D(7,5,10,13) 123.5183 -DE/DX = 0.0 ! ! D76 D(7,5,10,14) -113.6409 -DE/DX = 0.0 ! ! D77 D(11,5,10,1) 177.5717 -DE/DX = 0.0 ! ! D78 D(11,5,10,4) -156.1367 -DE/DX = 0.0 ! ! D79 D(11,5,10,13) 154.9829 -DE/DX = 0.0 ! ! D80 D(11,5,10,14) -82.1763 -DE/DX = 0.0 ! ! D81 D(12,5,10,1) 118.6527 -DE/DX = 0.0 ! ! D82 D(12,5,10,4) 144.9444 -DE/DX = 0.0 ! ! D83 D(12,5,10,13) 96.064 -DE/DX = 0.0 ! ! D84 D(12,5,10,14) -141.0953 -DE/DX = 0.0 ! ! D85 D(9,5,12,2) -116.2829 -DE/DX = 0.0 ! ! D86 D(5,8,9,10) 116.2863 -DE/DX = 0.0 ! ! D87 D(7,9,10,1) -23.5982 -DE/DX = 0.0 ! ! D88 D(7,9,10,4) -3.2205 -DE/DX = 0.0 ! ! D89 D(7,9,10,13) -67.3232 -DE/DX = 0.0 ! ! D90 D(7,9,10,14) 92.3674 -DE/DX = 0.0 ! ! D91 D(11,9,10,1) -134.0487 -DE/DX = 0.0 ! ! D92 D(11,9,10,4) -113.6711 -DE/DX = 0.0 ! ! D93 D(11,9,10,13) -177.7737 -DE/DX = 0.0 ! ! D94 D(11,9,10,14) -18.0831 -DE/DX = 0.0 ! ! D95 D(12,9,10,1) 79.5363 -DE/DX = 0.0 ! ! D96 D(12,9,10,4) 99.9139 -DE/DX = 0.0 ! ! D97 D(12,9,10,13) 35.8113 -DE/DX = 0.0 ! ! D98 D(12,9,10,14) -164.4981 -DE/DX = 0.0 ! ! D99 D(5,10,13,3) 23.5778 -DE/DX = 0.0 ! ! D100 D(5,10,13,15) 134.0408 -DE/DX = 0.0 ! ! D101 D(5,10,13,16) -79.5365 -DE/DX = 0.0 ! ! D102 D(8,10,13,3) 3.1947 -DE/DX = 0.0 ! ! D103 D(8,10,13,15) 113.6577 -DE/DX = 0.0 ! ! D104 D(8,10,13,16) -99.9196 -DE/DX = 0.0 ! ! D105 D(9,10,13,3) 67.3065 -DE/DX = 0.0 ! ! D106 D(9,10,13,15) 177.7695 -DE/DX = 0.0 ! ! D107 D(9,10,13,16) -35.8078 -DE/DX = 0.0 ! ! D108 D(14,10,13,3) -92.3837 -DE/DX = 0.0 ! ! D109 D(14,10,13,15) 18.0793 -DE/DX = 0.0 ! ! D110 D(14,10,13,16) 164.502 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221077 0.601258 0.072520 2 6 0 -1.500731 0.170572 -0.254704 3 1 0 0.601253 -0.086024 -0.023202 4 1 0 0.045302 1.625079 -0.114140 5 6 0 -2.591083 1.017280 -0.098814 6 1 0 -1.682914 -0.888483 -0.306187 7 1 0 -3.575723 0.647250 -0.325349 8 1 0 -2.465783 2.065864 -0.295747 9 6 0 -2.708585 1.176541 1.911807 10 6 0 -1.428993 1.607345 2.239066 11 1 0 -3.530933 1.863796 2.007668 12 1 0 -2.974822 0.152696 2.098474 13 6 0 -0.338524 0.760794 2.083246 14 1 0 -1.246955 2.666431 2.290591 15 1 0 0.646024 1.131094 2.309739 16 1 0 -0.463487 -0.287869 2.280051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389273 0.000000 3 H 1.075985 2.130204 0.000000 4 H 1.074248 2.127338 1.801450 0.000000 5 C 2.412335 1.389274 3.378462 2.705584 0.000000 6 H 2.121253 1.075844 2.437507 3.056404 2.121252 7 H 3.378470 2.130211 4.251600 3.756671 1.075990 8 H 2.705439 2.127238 3.756543 2.555939 1.074249 9 C 3.146684 2.676687 4.036503 3.448121 2.020338 10 C 2.676788 2.878950 3.479548 2.776948 2.676624 11 H 4.036576 3.479519 5.000119 4.165155 2.457066 12 H 3.448015 2.776816 4.164950 4.023024 2.392245 13 C 2.020461 2.676770 2.457113 2.392241 3.146616 14 H 3.199563 3.573827 4.042960 2.921828 3.199318 15 H 2.457181 3.479587 2.631729 2.545600 4.036452 16 H 2.392175 2.776873 2.545464 3.106507 3.448054 6 7 8 9 10 6 H 0.000000 7 H 2.437533 0.000000 8 H 3.056331 1.801474 0.000000 9 C 3.199347 2.457019 2.392309 0.000000 10 C 3.573786 3.479433 2.776771 1.389261 0.000000 11 H 4.042788 2.631531 2.545800 1.075995 2.130133 12 H 2.921553 2.545698 3.106707 1.074237 2.127289 13 C 3.199513 4.036542 3.447905 2.412348 1.389262 14 H 4.423882 4.042696 2.921535 2.121228 1.075851 15 H 4.042983 5.000094 4.164817 3.378434 2.130142 16 H 2.921705 4.165160 4.022932 2.705654 2.127373 11 12 13 14 15 11 H 0.000000 12 H 1.801490 0.000000 13 C 3.378431 2.705565 0.000000 14 H 2.437380 3.056353 2.121248 0.000000 15 H 4.251478 3.756651 1.075991 2.437416 0.000000 16 H 3.756738 2.556144 1.074264 3.056440 1.801487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977464 1.205878 -0.256708 2 6 0 1.412447 -0.000473 0.277694 3 1 0 1.301410 2.125366 0.198644 4 1 0 0.823300 1.277868 -1.317397 5 6 0 0.976580 -1.206457 -0.256822 6 1 0 1.804186 -0.000666 1.279682 7 1 0 1.300003 -2.126234 0.198328 8 1 0 0.822434 -1.278071 -1.317540 9 6 0 -0.977373 -1.205867 0.256824 10 6 0 -1.412429 0.000406 -0.277665 11 1 0 -1.301442 -2.125359 -0.198456 12 1 0 -0.823207 -1.277714 1.317511 13 6 0 -0.976678 1.206481 0.256705 14 1 0 -1.804220 0.000453 -1.279642 15 1 0 -1.300151 2.126120 -0.198692 16 1 0 -0.822381 1.278430 1.317393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906820 4.0339178 2.4717403 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88001 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48854 1.61264 1.62742 1.67684 Alpha virt. eigenvalues -- 1.77718 1.95843 2.00064 2.28240 2.30814 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373136 0.438502 0.387642 0.397082 -0.112858 -0.042376 2 C 0.438502 5.303767 -0.044476 -0.049724 0.438416 0.407688 3 H 0.387642 -0.044476 0.471754 -0.024081 0.003385 -0.002378 4 H 0.397082 -0.049724 -0.024081 0.474395 0.000555 0.002274 5 C -0.112858 0.438416 0.003385 0.000555 5.373180 -0.042378 6 H -0.042376 0.407688 -0.002378 0.002274 -0.042378 0.468733 7 H 0.003385 -0.044471 -0.000062 -0.000042 0.387642 -0.002378 8 H 0.000554 -0.049741 -0.000042 0.001855 0.397082 0.002275 9 C -0.018448 -0.055826 0.000187 0.000460 0.093358 0.000216 10 C -0.055806 -0.052674 0.001083 -0.006388 -0.055833 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010553 -0.000016 12 H 0.000461 -0.006388 -0.000011 -0.000005 -0.021006 0.000398 13 C 0.093267 -0.055812 -0.010548 -0.021003 -0.018451 0.000217 14 H 0.000217 0.000010 -0.000016 0.000398 0.000217 0.000004 15 H -0.010545 0.001083 -0.000292 -0.000563 0.000187 -0.000016 16 H -0.021008 -0.006389 -0.000564 0.000959 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000554 -0.018448 -0.055806 0.000187 0.000461 2 C -0.044471 -0.049741 -0.055826 -0.052674 0.001084 -0.006388 3 H -0.000062 -0.000042 0.000187 0.001083 0.000000 -0.000011 4 H -0.000042 0.001855 0.000460 -0.006388 -0.000011 -0.000005 5 C 0.387642 0.397082 0.093358 -0.055833 -0.010553 -0.021006 6 H -0.002378 0.002275 0.000216 0.000010 -0.000016 0.000398 7 H 0.471744 -0.024076 -0.010557 0.001084 -0.000292 -0.000563 8 H -0.024076 0.474413 -0.021003 -0.006388 -0.000562 0.000959 9 C -0.010557 -0.021003 5.373181 0.438408 0.387643 0.397084 10 C 0.001084 -0.006388 0.438408 5.303763 -0.044485 -0.049728 11 H -0.000292 -0.000562 0.387643 -0.044485 0.471756 -0.024074 12 H -0.000563 0.000959 0.397084 -0.049728 -0.024074 0.474389 13 C 0.000187 0.000461 -0.112850 0.438492 0.003386 0.000555 14 H -0.000016 0.000398 -0.042381 0.407693 -0.002379 0.002274 15 H 0.000000 -0.000011 0.003386 -0.044486 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000555 -0.049719 -0.000042 0.001854 13 14 15 16 1 C 0.093267 0.000217 -0.010545 -0.021008 2 C -0.055812 0.000010 0.001083 -0.006389 3 H -0.010548 -0.000016 -0.000292 -0.000564 4 H -0.021003 0.000398 -0.000563 0.000959 5 C -0.018451 0.000217 0.000187 0.000461 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112850 -0.042381 0.003386 0.000555 10 C 0.438492 0.407693 -0.044486 -0.049719 11 H 0.003386 -0.002379 -0.000062 -0.000042 12 H 0.000555 0.002274 -0.000042 0.001854 13 C 5.373153 -0.042376 0.387643 0.397084 14 H -0.042376 0.468728 -0.002378 0.002274 15 H 0.387643 -0.002378 0.471763 -0.024078 16 H 0.397084 0.002274 -0.024078 0.474391 Mulliken atomic charges: 1 1 C -0.433393 2 C -0.225050 3 H 0.218418 4 H 0.223838 5 C -0.433403 6 H 0.207328 7 H 0.218426 8 H 0.223831 9 C -0.433413 10 C -0.225027 11 H 0.218421 12 H 0.223842 13 C -0.433404 14 H 0.207334 15 H 0.218412 16 H 0.223840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008863 2 C -0.017722 5 C 0.008854 9 C 0.008850 10 C -0.017693 13 C 0.008848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3757 YY= -35.6416 ZZ= -36.8765 XY= 0.0029 XZ= 2.0252 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3230 ZZ= 2.0881 XY= 0.0029 XZ= 2.0252 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 0.0001 ZZZ= 0.0001 XYY= 0.0002 XXY= -0.0013 XXZ= -0.0009 XZZ= 0.0001 YZZ= 0.0006 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6268 YYYY= -308.2158 ZZZZ= -86.4985 XXXY= 0.0195 XXXZ= 13.2345 YYYX= 0.0057 YYYZ= -0.0040 ZZZX= 2.6544 ZZZY= -0.0012 XXYY= -111.4781 XXZZ= -73.4605 YYZZ= -68.8256 XXYZ= -0.0017 YYXZ= 4.0250 ZZXY= 0.0011 N-N= 2.317616845654D+02 E-N=-1.001864209513D+03 KE= 2.312267797905D+02 1|1|UNPC-CHWS-LAP72|FTS|RHF|3-21G|C6H10|ECM10|28-Nov-2012|0||# opt=(ca lcfc,ts,noeigen) freq hf/3-21g geom=connectivity||chair TS opt+freq||0 ,1|C,-0.221076957,0.6012577077,0.0725203547|C,-1.5007312387,0.17057245 68,-0.2547039497|H,0.6012526691,-0.0860237583,-0.0232023151|H,0.045302 275,1.6250787694,-0.1141400805|C,-2.5910833877,1.0172801232,-0.0988142 197|H,-1.6829139598,-0.8884829894,-0.3061866449|H,-3.5757225255,0.6472 499871,-0.3253487274|H,-2.4657834841,2.0658641422,-0.2957474308|C,-2.7 085847035,1.1765413186,1.9118067016|C,-1.4289925837,1.6073449324,2.239 0664738|H,-3.5309328059,1.8637962334,2.0076678916|H,-2.974822433,0.152 6964212,2.0984736637|C,-0.3385243821,0.7607942539,2.0832457975|H,-1.24 69554503,2.6664312111,2.2905910959|H,0.6460240946,1.1310944143,2.30973 90291|H,-0.4634873873,-0.2878692236,2.2800505102||Version=EM64W-G09Rev C.01|State=1-A|HF=-231.6193225|RMSD=5.519e-009|RMSF=9.728e-006|Dipole= -0.0000194,0.0000367,0.0000356|Quadrupole=2.4316816,1.8998678,-4.33154 94,-0.0594946,0.3932976,-0.5617882|PG=C01 [X(C6H10)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 28 14:43:41 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexdiene chair + boat\chair TS opt+freq.chk ----------------- chair TS opt+freq ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.221076957,0.6012577077,0.0725203547 C,0,-1.5007312387,0.1705724568,-0.2547039497 H,0,0.6012526691,-0.0860237583,-0.0232023151 H,0,0.045302275,1.6250787694,-0.1141400805 C,0,-2.5910833877,1.0172801232,-0.0988142197 H,0,-1.6829139598,-0.8884829894,-0.3061866449 H,0,-3.5757225255,0.6472499871,-0.3253487274 H,0,-2.4657834841,2.0658641422,-0.2957474308 C,0,-2.7085847035,1.1765413186,1.9118067016 C,0,-1.4289925837,1.6073449324,2.2390664738 H,0,-3.5309328059,1.8637962334,2.0076678916 H,0,-2.974822433,0.1526964212,2.0984736637 C,0,-0.3385243821,0.7607942539,2.0832457975 H,0,-1.2469554503,2.6664312111,2.2905910959 H,0,0.6460240946,1.1310944143,2.3097390291 H,0,-0.4634873873,-0.2878692236,2.2800505102 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.0205 calculate D2E/DX2 analytically ! ! R6 R(1,14) 3.1996 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.4572 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.3922 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(2,9) 2.6767 calculate D2E/DX2 analytically ! ! R12 R(2,10) 2.8789 calculate D2E/DX2 analytically ! ! R13 R(2,12) 2.7768 calculate D2E/DX2 analytically ! ! R14 R(2,13) 2.6768 calculate D2E/DX2 analytically ! ! R15 R(2,16) 2.7769 calculate D2E/DX2 analytically ! ! R16 R(3,13) 2.4571 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.7769 calculate D2E/DX2 analytically ! ! R18 R(4,13) 2.3922 calculate D2E/DX2 analytically ! ! R19 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R20 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R21 R(5,9) 2.0203 calculate D2E/DX2 analytically ! ! R22 R(5,10) 2.6766 calculate D2E/DX2 analytically ! ! R23 R(5,11) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(5,12) 2.3922 calculate D2E/DX2 analytically ! ! R25 R(7,9) 2.457 calculate D2E/DX2 analytically ! ! R26 R(8,9) 2.3923 calculate D2E/DX2 analytically ! ! R27 R(8,10) 2.7768 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R30 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R32 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R33 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R34 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0114 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.877 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 93.9019 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 127.3252 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 113.8155 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 131.0682 calculate D2E/DX2 analytically ! ! A7 A(3,1,14) 135.9719 calculate D2E/DX2 analytically ! ! A8 A(3,1,15) 87.0787 calculate D2E/DX2 analytically ! ! A9 A(3,1,16) 85.534 calculate D2E/DX2 analytically ! ! A10 A(4,1,14) 65.4686 calculate D2E/DX2 analytically ! ! A11 A(4,1,15) 82.2526 calculate D2E/DX2 analytically ! ! A12 A(4,1,16) 122.6638 calculate D2E/DX2 analytically ! ! A13 A(10,1,15) 48.7967 calculate D2E/DX2 analytically ! ! A14 A(10,1,16) 49.2365 calculate D2E/DX2 analytically ! ! A15 A(13,1,14) 40.5794 calculate D2E/DX2 analytically ! ! A16 A(14,1,15) 48.9121 calculate D2E/DX2 analytically ! ! A17 A(14,1,16) 64.3851 calculate D2E/DX2 analytically ! ! A18 A(15,1,16) 43.5893 calculate D2E/DX2 analytically ! ! A19 A(1,2,5) 120.5003 calculate D2E/DX2 analytically ! ! A20 A(1,2,6) 118.1914 calculate D2E/DX2 analytically ! ! A21 A(1,2,9) 96.2284 calculate D2E/DX2 analytically ! ! A22 A(1,2,12) 106.9396 calculate D2E/DX2 analytically ! ! A23 A(5,2,6) 118.1912 calculate D2E/DX2 analytically ! ! A24 A(5,2,13) 96.2214 calculate D2E/DX2 analytically ! ! A25 A(5,2,16) 106.9389 calculate D2E/DX2 analytically ! ! A26 A(6,2,9) 109.4072 calculate D2E/DX2 analytically ! ! A27 A(6,2,10) 122.4759 calculate D2E/DX2 analytically ! ! A28 A(6,2,12) 86.8082 calculate D2E/DX2 analytically ! ! A29 A(6,2,13) 109.4131 calculate D2E/DX2 analytically ! ! A30 A(6,2,16) 86.8137 calculate D2E/DX2 analytically ! ! A31 A(9,2,13) 53.5663 calculate D2E/DX2 analytically ! ! A32 A(9,2,16) 59.4542 calculate D2E/DX2 analytically ! ! A33 A(10,2,12) 44.142 calculate D2E/DX2 analytically ! ! A34 A(10,2,16) 44.1434 calculate D2E/DX2 analytically ! ! A35 A(12,2,13) 59.4519 calculate D2E/DX2 analytically ! ! A36 A(12,2,16) 54.8078 calculate D2E/DX2 analytically ! ! A37 A(2,5,7) 119.0117 calculate D2E/DX2 analytically ! ! A38 A(2,5,8) 118.8675 calculate D2E/DX2 analytically ! ! A39 A(2,5,11) 127.3281 calculate D2E/DX2 analytically ! ! A40 A(7,5,8) 113.8174 calculate D2E/DX2 analytically ! ! A41 A(7,5,10) 131.072 calculate D2E/DX2 analytically ! ! A42 A(7,5,11) 87.0733 calculate D2E/DX2 analytically ! ! A43 A(7,5,12) 85.5436 calculate D2E/DX2 analytically ! ! A44 A(8,5,11) 82.2696 calculate D2E/DX2 analytically ! ! A45 A(8,5,12) 122.6747 calculate D2E/DX2 analytically ! ! A46 A(10,5,11) 48.7994 calculate D2E/DX2 analytically ! ! A47 A(10,5,12) 49.236 calculate D2E/DX2 analytically ! ! A48 A(11,5,12) 43.59 calculate D2E/DX2 analytically ! ! A49 A(2,9,7) 48.801 calculate D2E/DX2 analytically ! ! A50 A(2,9,8) 49.2334 calculate D2E/DX2 analytically ! ! A51 A(2,9,11) 131.0739 calculate D2E/DX2 analytically ! ! A52 A(7,9,8) 43.5895 calculate D2E/DX2 analytically ! ! A53 A(7,9,10) 127.3259 calculate D2E/DX2 analytically ! ! A54 A(7,9,11) 87.0757 calculate D2E/DX2 analytically ! ! A55 A(7,9,12) 82.2665 calculate D2E/DX2 analytically ! ! A56 A(8,9,11) 85.5459 calculate D2E/DX2 analytically ! ! A57 A(8,9,12) 122.6704 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 119.005 calculate D2E/DX2 analytically ! ! A59 A(10,9,12) 118.8743 calculate D2E/DX2 analytically ! ! A60 A(11,9,12) 113.8195 calculate D2E/DX2 analytically ! ! A61 A(1,10,5) 53.5665 calculate D2E/DX2 analytically ! ! A62 A(1,10,8) 59.4492 calculate D2E/DX2 analytically ! ! A63 A(1,10,9) 96.2243 calculate D2E/DX2 analytically ! ! A64 A(2,10,4) 44.1421 calculate D2E/DX2 analytically ! ! A65 A(2,10,8) 44.1412 calculate D2E/DX2 analytically ! ! A66 A(2,10,14) 122.4786 calculate D2E/DX2 analytically ! ! A67 A(4,10,5) 59.4523 calculate D2E/DX2 analytically ! ! A68 A(4,10,8) 54.8028 calculate D2E/DX2 analytically ! ! A69 A(4,10,9) 106.9392 calculate D2E/DX2 analytically ! ! A70 A(4,10,14) 86.8165 calculate D2E/DX2 analytically ! ! A71 A(5,10,13) 96.2281 calculate D2E/DX2 analytically ! ! A72 A(5,10,14) 109.4089 calculate D2E/DX2 analytically ! ! A73 A(8,10,13) 106.9363 calculate D2E/DX2 analytically ! ! A74 A(8,10,14) 86.8094 calculate D2E/DX2 analytically ! ! A75 A(9,10,13) 120.5031 calculate D2E/DX2 analytically ! ! A76 A(9,10,14) 118.1896 calculate D2E/DX2 analytically ! ! A77 A(13,10,14) 118.1913 calculate D2E/DX2 analytically ! ! A78 A(2,13,3) 48.7991 calculate D2E/DX2 analytically ! ! A79 A(2,13,4) 49.2354 calculate D2E/DX2 analytically ! ! A80 A(2,13,15) 131.073 calculate D2E/DX2 analytically ! ! A81 A(3,13,4) 43.5885 calculate D2E/DX2 analytically ! ! A82 A(3,13,10) 127.3277 calculate D2E/DX2 analytically ! ! A83 A(3,13,15) 87.0821 calculate D2E/DX2 analytically ! ! A84 A(3,13,16) 82.2482 calculate D2E/DX2 analytically ! ! A85 A(4,13,15) 85.5381 calculate D2E/DX2 analytically ! ! A86 A(4,13,16) 122.6577 calculate D2E/DX2 analytically ! ! A87 A(10,13,15) 119.0061 calculate D2E/DX2 analytically ! ! A88 A(10,13,16) 118.8801 calculate D2E/DX2 analytically ! ! A89 A(15,13,16) 113.8173 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.7651 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 18.0778 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,9) 134.0375 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,12) 113.6567 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) -35.812 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 164.5007 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,9) -79.5396 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,12) -99.9204 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) 28.2349 calculate D2E/DX2 analytically ! ! D10 D(14,1,2,6) -131.4523 calculate D2E/DX2 analytically ! ! D11 D(14,1,2,9) -15.4927 calculate D2E/DX2 analytically ! ! D12 D(14,1,2,12) -35.8734 calculate D2E/DX2 analytically ! ! D13 D(15,1,2,5) 67.304 calculate D2E/DX2 analytically ! ! D14 D(15,1,2,6) -92.3832 calculate D2E/DX2 analytically ! ! D15 D(15,1,2,9) 23.5764 calculate D2E/DX2 analytically ! ! D16 D(15,1,2,12) 3.1957 calculate D2E/DX2 analytically ! ! D17 D(3,1,10,5) -146.0992 calculate D2E/DX2 analytically ! ! D18 D(3,1,10,8) -172.3941 calculate D2E/DX2 analytically ! ! D19 D(3,1,10,9) -123.5002 calculate D2E/DX2 analytically ! ! D20 D(15,1,10,5) -177.5852 calculate D2E/DX2 analytically ! ! D21 D(15,1,10,8) 156.1199 calculate D2E/DX2 analytically ! ! D22 D(15,1,10,9) -154.9862 calculate D2E/DX2 analytically ! ! D23 D(16,1,10,5) -118.6661 calculate D2E/DX2 analytically ! ! D24 D(16,1,10,8) -144.9611 calculate D2E/DX2 analytically ! ! D25 D(16,1,10,9) -96.0671 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,7) -177.7766 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,8) 35.8134 calculate D2E/DX2 analytically ! ! D28 D(1,2,5,11) -67.321 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,7) -18.0894 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,8) -164.4994 calculate D2E/DX2 analytically ! ! D31 D(6,2,5,11) 92.3662 calculate D2E/DX2 analytically ! ! D32 D(13,2,5,7) -134.0515 calculate D2E/DX2 analytically ! ! D33 D(13,2,5,8) 79.5385 calculate D2E/DX2 analytically ! ! D34 D(13,2,5,11) -23.5959 calculate D2E/DX2 analytically ! ! D35 D(16,2,5,7) -113.6744 calculate D2E/DX2 analytically ! ! D36 D(16,2,5,8) 99.9156 calculate D2E/DX2 analytically ! ! D37 D(16,2,5,11) -3.2188 calculate D2E/DX2 analytically ! ! D38 D(1,2,9,7) 154.9771 calculate D2E/DX2 analytically ! ! D39 D(1,2,9,8) 96.0583 calculate D2E/DX2 analytically ! ! D40 D(1,2,9,11) 123.5056 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,7) -82.1825 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,8) -141.1013 calculate D2E/DX2 analytically ! ! D43 D(6,2,9,11) -113.6539 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,7) 177.5667 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,8) 118.648 calculate D2E/DX2 analytically ! ! D46 D(13,2,9,11) 146.0953 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,7) -156.1415 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,8) 144.9397 calculate D2E/DX2 analytically ! ! D49 D(16,2,9,11) 172.387 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,4) 138.6362 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,8) -138.6382 calculate D2E/DX2 analytically ! ! D52 D(6,2,10,14) -179.9908 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,4) 179.9937 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,8) -97.2807 calculate D2E/DX2 analytically ! ! D55 D(12,2,10,14) -138.6333 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,4) 97.2614 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,8) 179.987 calculate D2E/DX2 analytically ! ! D58 D(16,2,10,14) 138.6343 calculate D2E/DX2 analytically ! ! D59 D(5,2,13,3) -154.9833 calculate D2E/DX2 analytically ! ! D60 D(5,2,13,4) -96.066 calculate D2E/DX2 analytically ! ! D61 D(5,2,13,15) -123.4936 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,3) 82.1778 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,4) 141.0952 calculate D2E/DX2 analytically ! ! D64 D(6,2,13,15) 113.6675 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,3) -177.583 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,4) -118.6656 calculate D2E/DX2 analytically ! ! D67 D(9,2,13,15) -146.0933 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,3) 156.1242 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,4) -144.9585 calculate D2E/DX2 analytically ! ! D70 D(12,2,13,15) -172.3862 calculate D2E/DX2 analytically ! ! D71 D(13,2,16,1) -51.7387 calculate D2E/DX2 analytically ! ! D72 D(1,4,10,13) 51.7355 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,1) 146.1071 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,4) 172.3987 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,13) 123.5183 calculate D2E/DX2 analytically ! ! D76 D(7,5,10,14) -113.6409 calculate D2E/DX2 analytically ! ! D77 D(11,5,10,1) 177.5717 calculate D2E/DX2 analytically ! ! D78 D(11,5,10,4) -156.1367 calculate D2E/DX2 analytically ! ! D79 D(11,5,10,13) 154.9829 calculate D2E/DX2 analytically ! ! D80 D(11,5,10,14) -82.1763 calculate D2E/DX2 analytically ! ! D81 D(12,5,10,1) 118.6527 calculate D2E/DX2 analytically ! ! D82 D(12,5,10,4) 144.9444 calculate D2E/DX2 analytically ! ! D83 D(12,5,10,13) 96.064 calculate D2E/DX2 analytically ! ! D84 D(12,5,10,14) -141.0953 calculate D2E/DX2 analytically ! ! D85 D(9,5,12,2) -116.2829 calculate D2E/DX2 analytically ! ! D86 D(5,8,9,10) 116.2863 calculate D2E/DX2 analytically ! ! D87 D(7,9,10,1) -23.5982 calculate D2E/DX2 analytically ! ! D88 D(7,9,10,4) -3.2205 calculate D2E/DX2 analytically ! ! D89 D(7,9,10,13) -67.3232 calculate D2E/DX2 analytically ! ! D90 D(7,9,10,14) 92.3674 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,1) -134.0487 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,4) -113.6711 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,13) -177.7737 calculate D2E/DX2 analytically ! ! D94 D(11,9,10,14) -18.0831 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,1) 79.5363 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,4) 99.9139 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,13) 35.8113 calculate D2E/DX2 analytically ! ! D98 D(12,9,10,14) -164.4981 calculate D2E/DX2 analytically ! ! D99 D(5,10,13,3) 23.5778 calculate D2E/DX2 analytically ! ! D100 D(5,10,13,15) 134.0408 calculate D2E/DX2 analytically ! ! D101 D(5,10,13,16) -79.5365 calculate D2E/DX2 analytically ! ! D102 D(8,10,13,3) 3.1947 calculate D2E/DX2 analytically ! ! D103 D(8,10,13,15) 113.6577 calculate D2E/DX2 analytically ! ! D104 D(8,10,13,16) -99.9196 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,3) 67.3065 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,15) 177.7695 calculate D2E/DX2 analytically ! ! D107 D(9,10,13,16) -35.8078 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,3) -92.3837 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,15) 18.0793 calculate D2E/DX2 analytically ! ! D110 D(14,10,13,16) 164.502 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221077 0.601258 0.072520 2 6 0 -1.500731 0.170572 -0.254704 3 1 0 0.601253 -0.086024 -0.023202 4 1 0 0.045302 1.625079 -0.114140 5 6 0 -2.591083 1.017280 -0.098814 6 1 0 -1.682914 -0.888483 -0.306187 7 1 0 -3.575723 0.647250 -0.325349 8 1 0 -2.465783 2.065864 -0.295747 9 6 0 -2.708585 1.176541 1.911807 10 6 0 -1.428993 1.607345 2.239066 11 1 0 -3.530933 1.863796 2.007668 12 1 0 -2.974822 0.152696 2.098474 13 6 0 -0.338524 0.760794 2.083246 14 1 0 -1.246955 2.666431 2.290591 15 1 0 0.646024 1.131094 2.309739 16 1 0 -0.463487 -0.287869 2.280051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389273 0.000000 3 H 1.075985 2.130204 0.000000 4 H 1.074248 2.127338 1.801450 0.000000 5 C 2.412335 1.389274 3.378462 2.705584 0.000000 6 H 2.121253 1.075844 2.437507 3.056404 2.121252 7 H 3.378470 2.130211 4.251600 3.756671 1.075990 8 H 2.705439 2.127238 3.756543 2.555939 1.074249 9 C 3.146684 2.676687 4.036503 3.448121 2.020338 10 C 2.676788 2.878950 3.479548 2.776948 2.676624 11 H 4.036576 3.479519 5.000119 4.165155 2.457066 12 H 3.448015 2.776816 4.164950 4.023024 2.392245 13 C 2.020461 2.676770 2.457113 2.392241 3.146616 14 H 3.199563 3.573827 4.042960 2.921828 3.199318 15 H 2.457181 3.479587 2.631729 2.545600 4.036452 16 H 2.392175 2.776873 2.545464 3.106507 3.448054 6 7 8 9 10 6 H 0.000000 7 H 2.437533 0.000000 8 H 3.056331 1.801474 0.000000 9 C 3.199347 2.457019 2.392309 0.000000 10 C 3.573786 3.479433 2.776771 1.389261 0.000000 11 H 4.042788 2.631531 2.545800 1.075995 2.130133 12 H 2.921553 2.545698 3.106707 1.074237 2.127289 13 C 3.199513 4.036542 3.447905 2.412348 1.389262 14 H 4.423882 4.042696 2.921535 2.121228 1.075851 15 H 4.042983 5.000094 4.164817 3.378434 2.130142 16 H 2.921705 4.165160 4.022932 2.705654 2.127373 11 12 13 14 15 11 H 0.000000 12 H 1.801490 0.000000 13 C 3.378431 2.705565 0.000000 14 H 2.437380 3.056353 2.121248 0.000000 15 H 4.251478 3.756651 1.075991 2.437416 0.000000 16 H 3.756738 2.556144 1.074264 3.056440 1.801487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977464 1.205878 -0.256708 2 6 0 1.412447 -0.000473 0.277694 3 1 0 1.301410 2.125366 0.198644 4 1 0 0.823300 1.277868 -1.317397 5 6 0 0.976580 -1.206457 -0.256822 6 1 0 1.804186 -0.000666 1.279682 7 1 0 1.300003 -2.126234 0.198328 8 1 0 0.822434 -1.278071 -1.317540 9 6 0 -0.977373 -1.205867 0.256824 10 6 0 -1.412429 0.000406 -0.277665 11 1 0 -1.301442 -2.125359 -0.198456 12 1 0 -0.823207 -1.277714 1.317511 13 6 0 -0.976678 1.206481 0.256705 14 1 0 -1.804220 0.000453 -1.279642 15 1 0 -1.300151 2.126120 -0.198692 16 1 0 -0.822381 1.278430 1.317393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906820 4.0339178 2.4717403 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 231.7616845654 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 checkpoint file: \\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Hexdiene chair + boat\chair TS opt+freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322471 A.U. after 1 cycles Convg = 0.2541D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.73D-10 5.57D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.93D-11 2.17D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.35D-12 5.01D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.93D-14 8.09D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.58D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.89D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88001 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48854 1.61264 1.62742 1.67684 Alpha virt. eigenvalues -- 1.77718 1.95843 2.00064 2.28240 2.30814 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373136 0.438502 0.387642 0.397082 -0.112858 -0.042376 2 C 0.438502 5.303767 -0.044476 -0.049724 0.438416 0.407688 3 H 0.387642 -0.044476 0.471754 -0.024081 0.003385 -0.002378 4 H 0.397082 -0.049724 -0.024081 0.474395 0.000555 0.002274 5 C -0.112858 0.438416 0.003385 0.000555 5.373180 -0.042378 6 H -0.042376 0.407688 -0.002378 0.002274 -0.042378 0.468733 7 H 0.003385 -0.044471 -0.000062 -0.000042 0.387642 -0.002378 8 H 0.000554 -0.049741 -0.000042 0.001855 0.397082 0.002275 9 C -0.018448 -0.055826 0.000187 0.000460 0.093358 0.000216 10 C -0.055806 -0.052674 0.001083 -0.006388 -0.055833 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010553 -0.000016 12 H 0.000461 -0.006388 -0.000011 -0.000005 -0.021006 0.000398 13 C 0.093267 -0.055812 -0.010548 -0.021003 -0.018451 0.000217 14 H 0.000217 0.000010 -0.000016 0.000398 0.000217 0.000004 15 H -0.010545 0.001083 -0.000292 -0.000563 0.000187 -0.000016 16 H -0.021008 -0.006389 -0.000564 0.000959 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000554 -0.018448 -0.055806 0.000187 0.000461 2 C -0.044471 -0.049741 -0.055826 -0.052674 0.001084 -0.006388 3 H -0.000062 -0.000042 0.000187 0.001083 0.000000 -0.000011 4 H -0.000042 0.001855 0.000460 -0.006388 -0.000011 -0.000005 5 C 0.387642 0.397082 0.093358 -0.055833 -0.010553 -0.021006 6 H -0.002378 0.002275 0.000216 0.000010 -0.000016 0.000398 7 H 0.471744 -0.024076 -0.010557 0.001084 -0.000292 -0.000563 8 H -0.024076 0.474413 -0.021003 -0.006388 -0.000562 0.000959 9 C -0.010557 -0.021003 5.373180 0.438408 0.387643 0.397084 10 C 0.001084 -0.006388 0.438408 5.303763 -0.044485 -0.049728 11 H -0.000292 -0.000562 0.387643 -0.044485 0.471756 -0.024074 12 H -0.000563 0.000959 0.397084 -0.049728 -0.024074 0.474389 13 C 0.000187 0.000461 -0.112850 0.438492 0.003386 0.000555 14 H -0.000016 0.000398 -0.042381 0.407693 -0.002379 0.002274 15 H 0.000000 -0.000011 0.003386 -0.044486 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000555 -0.049719 -0.000042 0.001854 13 14 15 16 1 C 0.093267 0.000217 -0.010545 -0.021008 2 C -0.055812 0.000010 0.001083 -0.006389 3 H -0.010548 -0.000016 -0.000292 -0.000564 4 H -0.021003 0.000398 -0.000563 0.000959 5 C -0.018451 0.000217 0.000187 0.000461 6 H 0.000217 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112850 -0.042381 0.003386 0.000555 10 C 0.438492 0.407693 -0.044486 -0.049719 11 H 0.003386 -0.002379 -0.000062 -0.000042 12 H 0.000555 0.002274 -0.000042 0.001854 13 C 5.373153 -0.042376 0.387643 0.397084 14 H -0.042376 0.468728 -0.002378 0.002274 15 H 0.387643 -0.002378 0.471763 -0.024078 16 H 0.397084 0.002274 -0.024078 0.474391 Mulliken atomic charges: 1 1 C -0.433393 2 C -0.225050 3 H 0.218418 4 H 0.223838 5 C -0.433403 6 H 0.207328 7 H 0.218426 8 H 0.223831 9 C -0.433413 10 C -0.225027 11 H 0.218421 12 H 0.223842 13 C -0.433404 14 H 0.207334 15 H 0.218412 16 H 0.223840 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008863 2 C -0.017722 5 C 0.008854 9 C 0.008850 10 C -0.017693 13 C 0.008848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084224 2 C -0.212507 3 H 0.018035 4 H -0.009721 5 C 0.084238 6 H 0.027453 7 H 0.018031 8 H -0.009740 9 C 0.084211 10 C -0.212474 11 H 0.018024 12 H -0.009724 13 C 0.084186 14 H 0.027449 15 H 0.018030 16 H -0.009716 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092538 2 C -0.185054 3 H 0.000000 4 H 0.000000 5 C 0.092530 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092512 10 C -0.185025 11 H 0.000000 12 H 0.000000 13 C 0.092500 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3757 YY= -35.6416 ZZ= -36.8765 XY= 0.0029 XZ= 2.0252 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3230 ZZ= 2.0881 XY= 0.0029 XZ= 2.0252 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 0.0001 ZZZ= 0.0001 XYY= 0.0002 XXY= -0.0013 XXZ= -0.0009 XZZ= 0.0001 YZZ= 0.0006 YYZ= 0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6268 YYYY= -308.2158 ZZZZ= -86.4985 XXXY= 0.0195 XXXZ= 13.2345 YYYX= 0.0057 YYYZ= -0.0040 ZZZX= 2.6544 ZZZY= -0.0012 XXYY= -111.4781 XXZZ= -73.4606 YYZZ= -68.8256 XXYZ= -0.0017 YYXZ= 4.0250 ZZXY= 0.0011 N-N= 2.317616845654D+02 E-N=-1.001864209293D+03 KE= 2.312267797175D+02 Exact polarizability: 64.159 0.003 70.939 5.803 -0.002 49.765 Approx polarizability: 63.866 0.002 69.189 7.399 -0.003 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9213 -1.4973 -1.2482 0.0003 0.0008 0.0008 Low frequencies --- 2.0613 209.5665 396.0407 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9213 209.5665 396.0407 Red. masses -- 9.8866 2.2190 6.7657 Frc consts -- 3.8969 0.0574 0.6252 IR Inten -- 5.8608 1.5761 0.0000 Raman Activ -- 0.0000 0.0000 16.9134 Depolar (P) -- 0.3183 0.5872 0.3841 Depolar (U) -- 0.4829 0.7399 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 11 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 12 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2147 422.0315 497.0908 Red. masses -- 4.3764 1.9980 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3561 0.0000 Raman Activ -- 17.2172 0.0001 3.8806 Depolar (P) -- 0.7500 0.7495 0.5424 Depolar (U) -- 0.8571 0.8568 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0961 574.8197 876.1915 Red. masses -- 1.5775 2.6370 1.6031 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2923 0.0000 171.8560 Raman Activ -- 0.0000 36.2132 0.0000 Depolar (P) -- 0.7496 0.7495 0.6864 Depolar (U) -- 0.8569 0.8568 0.8141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 4 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 5 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6547 905.2666 909.6749 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0004 30.2133 0.0001 Raman Activ -- 9.7494 0.0000 0.7406 Depolar (P) -- 0.7222 0.4248 0.7500 Depolar (U) -- 0.8387 0.5963 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 4 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 5 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 11 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 12 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 13 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 15 1 -0.31 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 16 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1802 1087.1550 1097.1243 Red. masses -- 1.2973 1.9467 1.2732 Frc consts -- 0.7939 1.3556 0.9029 IR Inten -- 3.4756 0.0001 38.3828 Raman Activ -- 0.0000 36.4250 0.0001 Depolar (P) -- 0.1994 0.1282 0.1428 Depolar (U) -- 0.3325 0.2273 0.2499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 4 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 5 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 6 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 7 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 8 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 9 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 10 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 11 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 12 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 13 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 14 1 0.00 -0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 15 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4344 1135.3415 1137.3404 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7821 IR Inten -- 0.0000 4.2925 2.7763 Raman Activ -- 3.5604 0.0000 0.0000 Depolar (P) -- 0.7500 0.7396 0.7463 Depolar (U) -- 0.8571 0.8503 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 4 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 5 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 -0.24 0.12 -0.06 12 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9371 1222.0158 1247.3894 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9859 12.6141 7.7109 Depolar (P) -- 0.6646 0.0864 0.7500 Depolar (U) -- 0.7985 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.1860 1367.8469 1391.5430 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6089 2.1357 IR Inten -- 6.2049 2.9396 0.0000 Raman Activ -- 0.0000 0.0000 23.8873 Depolar (P) -- 0.7405 0.3760 0.2108 Depolar (U) -- 0.8509 0.5465 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8765 1414.4081 1575.2157 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6037 2.3126 2.0478 IR Inten -- 0.0001 1.1719 4.9080 Raman Activ -- 26.1110 0.0014 0.0000 Depolar (P) -- 0.7500 0.7498 0.6890 Depolar (U) -- 0.8571 0.8570 0.8159 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9603 1677.7229 1679.4611 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0326 IR Inten -- 0.0000 0.1986 11.5267 Raman Activ -- 18.3141 0.0001 0.0000 Depolar (P) -- 0.7500 0.7499 0.7496 Depolar (U) -- 0.8571 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 3 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 4 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 11 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 12 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7083 1731.9944 3299.1922 Red. masses -- 1.2185 2.5165 1.0604 Frc consts -- 2.0280 4.4477 6.8004 IR Inten -- 0.0000 0.0000 19.0437 Raman Activ -- 18.7536 3.3266 0.0136 Depolar (P) -- 0.7470 0.7500 0.5492 Depolar (U) -- 0.8552 0.8571 0.7090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 2 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.32 0.17 4 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 5 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 6 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 7 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.16 8 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 9 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 10 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.32 0.16 12 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 13 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.33 0.17 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.26 34 35 36 A A A Frequencies -- 3299.6608 3303.9976 3306.0217 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7924 6.8392 6.8072 IR Inten -- 0.0038 0.0010 42.1250 Raman Activ -- 48.6175 149.3025 0.0017 Depolar (P) -- 0.7499 0.2675 0.6924 Depolar (U) -- 0.8571 0.4220 0.8183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.11 0.31 0.16 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 4 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.34 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 7 1 -0.11 0.33 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.34 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 12 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.33 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 -0.32 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.05 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8900 3319.4619 3372.4485 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0509 7.0352 7.4691 IR Inten -- 26.5346 0.0037 6.2672 Raman Activ -- 0.0474 319.6711 0.0046 Depolar (P) -- 0.1241 0.1419 0.5362 Depolar (U) -- 0.2208 0.2485 0.6981 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 4 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0800 3378.4386 3382.9581 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4936 7.4887 7.4993 IR Inten -- 0.0008 0.0017 43.2904 Raman Activ -- 124.5520 93.6449 0.0051 Depolar (P) -- 0.6435 0.7483 0.7054 Depolar (U) -- 0.7831 0.8560 0.8272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.08 0.25 0.12 0.11 0.31 0.15 -0.09 -0.27 -0.13 4 1 0.05 -0.02 0.30 0.06 -0.03 0.41 -0.06 0.03 -0.36 5 6 -0.01 0.02 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 7 1 0.10 -0.31 0.15 -0.08 0.24 -0.12 -0.09 0.27 -0.13 8 1 0.06 0.03 0.39 -0.05 -0.02 -0.33 -0.06 -0.03 -0.37 9 6 0.01 0.02 0.04 0.01 0.02 0.05 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.08 -0.25 -0.12 -0.10 -0.31 -0.15 -0.09 -0.27 -0.13 12 1 -0.05 0.03 -0.31 -0.06 0.03 -0.41 -0.06 0.03 -0.37 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 -0.01 0.00 -0.02 -0.06 0.00 -0.16 15 1 -0.10 0.31 -0.15 0.08 -0.25 0.12 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.39 0.05 0.02 0.33 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13139 447.39166 730.15001 X 0.99990 0.00020 0.01382 Y -0.00020 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59068 4.03392 2.47174 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.9 (Joules/Mol) 95.77221 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.81 603.16 607.21 715.20 (Kelvin) 759.81 827.04 1260.64 1261.31 1302.48 1308.82 1466.37 1564.17 1578.52 1593.35 1633.50 1636.38 1676.08 1758.21 1794.71 1823.20 1968.02 2002.12 2031.37 2035.02 2266.38 2310.62 2413.87 2416.37 2418.16 2491.95 4746.80 4747.47 4753.71 4756.62 4772.26 4775.96 4852.20 4860.30 4860.81 4867.32 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813320D-57 -57.089739 -131.453981 Total V=0 0.129330D+14 13.111698 30.190800 Vib (Bot) 0.216920D-69 -69.663701 -160.406600 Vib (Bot) 1 0.947913D+00 -0.023232 -0.053493 Vib (Bot) 2 0.451346D+00 -0.345490 -0.795521 Vib (Bot) 3 0.419104D+00 -0.377678 -0.869635 Vib (Bot) 4 0.415411D+00 -0.381522 -0.878487 Vib (Bot) 5 0.331483D+00 -0.479539 -1.104179 Vib (Bot) 6 0.303377D+00 -0.518017 -1.192778 Vib (Bot) 7 0.266470D+00 -0.574352 -1.322495 Vib (V=0) 0.344934D+01 0.537735 1.238182 Vib (V=0) 1 0.157170D+01 0.196369 0.452157 Vib (V=0) 2 0.117358D+01 0.069514 0.160061 Vib (V=0) 3 0.115242D+01 0.061610 0.141862 Vib (V=0) 4 0.115005D+01 0.060717 0.139806 Vib (V=0) 5 0.109990D+01 0.041353 0.095220 Vib (V=0) 6 0.108484D+01 0.035366 0.081433 Vib (V=0) 7 0.106657D+01 0.027991 0.064452 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128282D+06 5.108165 11.761985 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013165 0.000009269 -0.000014338 2 6 0.000026966 -0.000006245 -0.000000278 3 1 -0.000001995 -0.000009026 -0.000003239 4 1 -0.000008854 -0.000003936 -0.000001137 5 6 -0.000002709 0.000017517 0.000004626 6 1 0.000000882 -0.000005325 -0.000001723 7 1 0.000002214 -0.000006860 -0.000003166 8 1 -0.000007572 -0.000001160 0.000007636 9 6 -0.000013443 0.000004934 -0.000020751 10 6 0.000028478 -0.000004173 0.000013894 11 1 -0.000001541 -0.000003599 -0.000000094 12 1 -0.000001816 -0.000002259 -0.000000087 13 6 -0.000005598 -0.000008792 0.000015141 14 1 0.000002878 -0.000001538 0.000002146 15 1 0.000002312 -0.000000181 -0.000003033 16 1 -0.000007037 0.000021377 0.000004404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028478 RMS 0.000009729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014119 RMS 0.000002592 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02849 0.00161 0.00518 0.00601 0.00631 Eigenvalues --- 0.00744 0.00803 0.00862 0.01185 0.01344 Eigenvalues --- 0.01485 0.01582 0.01616 0.01670 0.01712 Eigenvalues --- 0.01975 0.02085 0.02174 0.02245 0.02487 Eigenvalues --- 0.03048 0.03429 0.03756 0.04742 0.06348 Eigenvalues --- 0.06463 0.06672 0.08310 0.19217 0.23031 Eigenvalues --- 0.23552 0.25085 0.25687 0.26119 0.27296 Eigenvalues --- 0.27570 0.29505 0.29969 0.31773 0.32396 Eigenvalues --- 0.33244 0.38985 Eigenvectors required to have negative eigenvalues: R21 R5 R23 R25 R16 1 -0.31180 0.29955 -0.20652 -0.20313 0.19831 R7 R18 R26 R8 D95 1 0.19405 0.12633 -0.12347 0.12331 0.12238 Angle between quadratic step and forces= 77.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006481 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R2 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R3 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R4 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R5 3.81812 0.00000 0.00000 -0.00005 -0.00005 3.81806 R6 6.04630 0.00000 0.00000 -0.00010 -0.00010 6.04620 R7 4.64340 0.00000 0.00000 -0.00009 -0.00009 4.64331 R8 4.52055 0.00000 0.00000 0.00015 0.00015 4.52070 R9 2.62535 0.00001 0.00000 -0.00001 -0.00001 2.62534 R10 2.03305 0.00001 0.00000 0.00001 0.00001 2.03306 R11 5.05820 0.00000 0.00000 0.00014 0.00014 5.05834 R12 5.44043 0.00000 0.00000 0.00012 0.00012 5.44054 R13 5.24742 0.00000 0.00000 0.00011 0.00011 5.24753 R14 5.05836 0.00000 0.00000 -0.00002 -0.00002 5.05834 R15 5.24753 0.00000 0.00000 0.00000 0.00000 5.24753 R16 4.64327 0.00000 0.00000 0.00004 0.00004 4.64331 R17 5.24767 0.00000 0.00000 -0.00014 -0.00014 5.24753 R18 4.52068 0.00000 0.00000 0.00002 0.00002 4.52070 R19 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R20 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R21 3.81789 0.00000 0.00000 0.00018 0.00018 3.81806 R22 5.05809 0.00000 0.00000 0.00026 0.00026 5.05834 R23 4.64318 0.00000 0.00000 0.00013 0.00013 4.64331 R24 4.52069 0.00000 0.00000 0.00001 0.00001 4.52070 R25 4.64309 0.00000 0.00000 0.00022 0.00022 4.64331 R26 4.52081 -0.00001 0.00000 -0.00011 -0.00011 4.52070 R27 5.24734 0.00000 0.00000 0.00019 0.00019 5.24753 R28 2.62532 0.00001 0.00000 0.00001 0.00001 2.62534 R29 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R30 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R31 2.62532 -0.00001 0.00000 0.00001 0.00001 2.62534 R32 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R33 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R34 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 A1 2.07714 0.00000 0.00000 -0.00007 -0.00007 2.07707 A2 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A3 1.63890 0.00000 0.00000 0.00010 0.00010 1.63899 A4 2.22224 0.00000 0.00000 0.00003 0.00003 2.22228 A5 1.98646 0.00000 0.00000 0.00006 0.00006 1.98651 A6 2.28757 0.00000 0.00000 0.00006 0.00006 2.28763 A7 2.37316 0.00000 0.00000 0.00003 0.00003 2.37318 A8 1.51981 0.00000 0.00000 0.00000 0.00000 1.51981 A9 1.49285 0.00000 0.00000 0.00013 0.00013 1.49297 A10 1.14264 0.00000 0.00000 -0.00005 -0.00005 1.14259 A11 1.43558 0.00000 0.00000 0.00011 0.00011 1.43568 A12 2.14089 0.00000 0.00000 0.00003 0.00003 2.14092 A13 0.85166 0.00000 0.00000 0.00002 0.00002 0.85169 A14 0.85934 0.00000 0.00000 -0.00004 -0.00004 0.85930 A15 0.70824 0.00000 0.00000 0.00002 0.00002 0.70827 A16 0.85368 0.00000 0.00000 0.00003 0.00003 0.85371 A17 1.12373 0.00000 0.00000 -0.00002 -0.00002 1.12371 A18 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A19 2.10313 0.00000 0.00000 0.00002 0.00002 2.10314 A20 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A21 1.67950 0.00000 0.00000 -0.00007 -0.00007 1.67943 A22 1.86645 0.00000 0.00000 -0.00004 -0.00004 1.86640 A23 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A24 1.67938 0.00000 0.00000 0.00005 0.00005 1.67943 A25 1.86644 0.00000 0.00000 -0.00003 -0.00003 1.86640 A26 1.90952 0.00000 0.00000 0.00011 0.00011 1.90962 A27 2.13761 0.00000 0.00000 0.00006 0.00006 2.13767 A28 1.51509 0.00000 0.00000 0.00011 0.00011 1.51520 A29 1.90962 0.00000 0.00000 0.00000 0.00000 1.90962 A30 1.51519 0.00000 0.00000 0.00002 0.00002 1.51520 A31 0.93491 0.00000 0.00000 -0.00002 -0.00002 0.93489 A32 1.03767 0.00000 0.00000 -0.00006 -0.00006 1.03761 A33 0.77042 0.00000 0.00000 -0.00001 -0.00001 0.77041 A34 0.77045 0.00000 0.00000 -0.00004 -0.00004 0.77041 A35 1.03763 0.00000 0.00000 -0.00002 -0.00002 1.03761 A36 0.95658 0.00000 0.00000 -0.00007 -0.00007 0.95651 A37 2.07715 0.00000 0.00000 -0.00007 -0.00007 2.07707 A38 2.07463 0.00000 0.00000 0.00011 0.00011 2.07474 A39 2.22229 0.00000 0.00000 -0.00002 -0.00002 2.22228 A40 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A41 2.28764 0.00000 0.00000 -0.00001 -0.00001 2.28763 A42 1.51972 0.00000 0.00000 0.00009 0.00009 1.51981 A43 1.49302 0.00000 0.00000 -0.00004 -0.00004 1.49297 A44 1.43588 0.00000 0.00000 -0.00019 -0.00019 1.43568 A45 2.14108 0.00000 0.00000 -0.00016 -0.00016 2.14092 A46 0.85171 0.00000 0.00000 -0.00002 -0.00002 0.85169 A47 0.85933 0.00000 0.00000 -0.00003 -0.00003 0.85930 A48 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76077 A49 0.85174 0.00000 0.00000 -0.00005 -0.00005 0.85169 A50 0.85929 0.00000 0.00000 0.00002 0.00002 0.85930 A51 2.28767 0.00000 0.00000 -0.00004 -0.00004 2.28763 A52 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A53 2.22226 0.00000 0.00000 0.00002 0.00002 2.22228 A54 1.51976 0.00000 0.00000 0.00005 0.00005 1.51981 A55 1.43582 0.00000 0.00000 -0.00014 -0.00014 1.43568 A56 1.49306 0.00000 0.00000 -0.00008 -0.00008 1.49297 A57 2.14100 0.00000 0.00000 -0.00008 -0.00008 2.14092 A58 2.07703 0.00000 0.00000 0.00005 0.00005 2.07707 A59 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A60 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98651 A61 0.93491 0.00000 0.00000 -0.00002 -0.00002 0.93489 A62 1.03758 0.00000 0.00000 0.00003 0.00003 1.03761 A63 1.67943 0.00000 0.00000 0.00000 0.00000 1.67943 A64 0.77042 0.00000 0.00000 -0.00002 -0.00002 0.77041 A65 0.77041 0.00000 0.00000 0.00000 0.00000 0.77041 A66 2.13766 0.00000 0.00000 0.00001 0.00001 2.13767 A67 1.03764 0.00000 0.00000 -0.00003 -0.00003 1.03761 A68 0.95649 0.00000 0.00000 0.00002 0.00002 0.95651 A69 1.86644 0.00000 0.00000 -0.00004 -0.00004 1.86640 A70 1.51523 0.00000 0.00000 -0.00003 -0.00003 1.51520 A71 1.67950 0.00000 0.00000 -0.00006 -0.00006 1.67943 A72 1.90955 0.00000 0.00000 0.00008 0.00008 1.90962 A73 1.86639 0.00000 0.00000 0.00001 0.00001 1.86640 A74 1.51511 0.00000 0.00000 0.00009 0.00009 1.51520 A75 2.10318 0.00000 0.00000 -0.00003 -0.00003 2.10314 A76 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A77 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A78 0.85170 0.00000 0.00000 -0.00002 -0.00002 0.85169 A79 0.85932 0.00000 0.00000 -0.00002 -0.00002 0.85930 A80 2.28766 0.00000 0.00000 -0.00002 -0.00002 2.28763 A81 0.76076 0.00000 0.00000 0.00001 0.00001 0.76077 A82 2.22229 0.00000 0.00000 -0.00001 -0.00001 2.22228 A83 1.51987 0.00000 0.00000 -0.00006 -0.00006 1.51981 A84 1.43550 0.00000 0.00000 0.00018 0.00018 1.43568 A85 1.49292 0.00000 0.00000 0.00005 0.00005 1.49297 A86 2.14078 0.00000 0.00000 0.00014 0.00014 2.14092 A87 2.07705 0.00000 0.00000 0.00003 0.00003 2.07707 A88 2.07485 0.00000 0.00000 -0.00010 -0.00010 2.07474 A89 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 D1 3.10259 0.00000 0.00000 0.00010 0.00010 3.10268 D2 0.31552 0.00000 0.00000 0.00005 0.00005 0.31556 D3 2.33940 0.00000 0.00000 0.00013 0.00013 2.33952 D4 1.98368 0.00000 0.00000 0.00016 0.00016 1.98384 D5 -0.62504 0.00000 0.00000 0.00001 0.00001 -0.62503 D6 2.87108 0.00000 0.00000 -0.00004 -0.00004 2.87103 D7 -1.38823 0.00000 0.00000 0.00004 0.00004 -1.38819 D8 -1.74394 0.00000 0.00000 0.00006 0.00006 -1.74388 D9 0.49279 0.00000 0.00000 0.00001 0.00001 0.49280 D10 -2.29428 0.00000 0.00000 -0.00004 -0.00004 -2.29431 D11 -0.27040 0.00000 0.00000 0.00004 0.00004 -0.27036 D12 -0.62611 0.00000 0.00000 0.00007 0.00007 -0.62604 D13 1.17468 0.00000 0.00000 0.00014 0.00014 1.17482 D14 -1.61239 0.00000 0.00000 0.00009 0.00009 -1.61230 D15 0.41149 0.00000 0.00000 0.00017 0.00017 0.41166 D16 0.05578 0.00000 0.00000 0.00020 0.00020 0.05597 D17 -2.54991 0.00000 0.00000 0.00002 0.00002 -2.54989 D18 -3.00885 0.00000 0.00000 0.00006 0.00006 -3.00879 D19 -2.15549 0.00000 0.00000 -0.00007 -0.00007 -2.15555 D20 -3.09945 0.00000 0.00000 0.00014 0.00014 -3.09930 D21 2.72481 0.00000 0.00000 0.00018 0.00018 2.72499 D22 -2.70502 0.00000 0.00000 0.00005 0.00005 -2.70496 D23 -2.07111 0.00000 0.00000 0.00014 0.00014 -2.07097 D24 -2.53005 0.00000 0.00000 0.00018 0.00018 -2.52987 D25 -1.67669 0.00000 0.00000 0.00006 0.00006 -1.67663 D26 -3.10279 0.00000 0.00000 0.00010 0.00010 -3.10268 D27 0.62506 0.00000 0.00000 -0.00003 -0.00003 0.62503 D28 -1.17497 0.00000 0.00000 0.00016 0.00016 -1.17482 D29 -0.31572 0.00000 0.00000 0.00015 0.00015 -0.31556 D30 -2.87106 0.00000 0.00000 0.00002 0.00002 -2.87103 D31 1.61209 0.00000 0.00000 0.00021 0.00021 1.61230 D32 -2.33964 0.00000 0.00000 0.00012 0.00012 -2.33952 D33 1.38821 0.00000 0.00000 -0.00002 -0.00002 1.38819 D34 -0.41183 0.00000 0.00000 0.00017 0.00017 -0.41166 D35 -1.98399 0.00000 0.00000 0.00015 0.00015 -1.98384 D36 1.74386 0.00000 0.00000 0.00002 0.00002 1.74388 D37 -0.05618 0.00000 0.00000 0.00021 0.00021 -0.05597 D38 2.70486 0.00000 0.00000 0.00010 0.00010 2.70496 D39 1.67653 0.00000 0.00000 0.00010 0.00010 1.67663 D40 2.15558 0.00000 0.00000 -0.00003 -0.00003 2.15555 D41 -1.43435 0.00000 0.00000 0.00011 0.00011 -1.43425 D42 -2.46268 0.00000 0.00000 0.00010 0.00010 -2.46258 D43 -1.98364 0.00000 0.00000 -0.00002 -0.00002 -1.98366 D44 3.09912 0.00000 0.00000 0.00018 0.00018 3.09930 D45 2.07080 0.00000 0.00000 0.00017 0.00017 2.07097 D46 2.54984 0.00000 0.00000 0.00005 0.00005 2.54989 D47 -2.72518 0.00000 0.00000 0.00020 0.00020 -2.72499 D48 2.52967 0.00000 0.00000 0.00019 0.00019 2.52987 D49 3.00872 0.00000 0.00000 0.00007 0.00007 3.00879 D50 2.41966 0.00000 0.00000 -0.00001 -0.00001 2.41965 D51 -2.41969 0.00000 0.00000 0.00004 0.00004 -2.41965 D52 -3.14143 0.00000 0.00000 -0.00016 -0.00016 -3.14159 D53 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D54 -1.69787 0.00000 0.00000 0.00017 0.00017 -1.69770 D55 -2.41961 0.00000 0.00000 -0.00004 -0.00004 -2.41965 D56 1.69753 0.00000 0.00000 0.00017 0.00017 1.69770 D57 3.14137 0.00000 0.00000 0.00023 0.00023 3.14159 D58 2.41963 0.00000 0.00000 0.00002 0.00002 2.41965 D59 -2.70497 0.00000 0.00000 0.00001 0.00001 -2.70496 D60 -1.67667 0.00000 0.00000 0.00004 0.00004 -1.67663 D61 -2.15537 0.00000 0.00000 -0.00018 -0.00018 -2.15555 D62 1.43427 0.00000 0.00000 -0.00002 -0.00002 1.43425 D63 2.46258 0.00000 0.00000 0.00001 0.00001 2.46258 D64 1.98387 0.00000 0.00000 -0.00021 -0.00021 1.98366 D65 -3.09941 0.00000 0.00000 0.00010 0.00010 -3.09930 D66 -2.07111 0.00000 0.00000 0.00013 0.00013 -2.07097 D67 -2.54981 0.00000 0.00000 -0.00008 -0.00008 -2.54989 D68 2.72488 0.00000 0.00000 0.00011 0.00011 2.72499 D69 -2.53000 0.00000 0.00000 0.00014 0.00014 -2.52987 D70 -3.00871 0.00000 0.00000 -0.00008 -0.00008 -3.00879 D71 -0.90301 0.00000 0.00000 0.00020 0.00020 -0.90281 D72 0.90295 0.00000 0.00000 -0.00014 -0.00014 0.90281 D73 2.55005 0.00000 0.00000 -0.00016 -0.00016 2.54989 D74 3.00893 0.00000 0.00000 -0.00014 -0.00014 3.00879 D75 2.15580 0.00000 0.00000 -0.00025 -0.00025 2.15555 D76 -1.98341 0.00000 0.00000 -0.00025 -0.00025 -1.98366 D77 3.09921 0.00000 0.00000 0.00009 0.00009 3.09930 D78 -2.72510 0.00000 0.00000 0.00011 0.00011 -2.72499 D79 2.70496 0.00000 0.00000 0.00000 0.00000 2.70496 D80 -1.43425 0.00000 0.00000 0.00000 0.00000 -1.43425 D81 2.07088 0.00000 0.00000 0.00009 0.00009 2.07097 D82 2.52976 0.00000 0.00000 0.00011 0.00011 2.52987 D83 1.67663 0.00000 0.00000 0.00000 0.00000 1.67663 D84 -2.46258 0.00000 0.00000 0.00000 0.00000 -2.46258 D85 -2.02952 0.00000 0.00000 0.00011 0.00011 -2.02941 D86 2.02958 0.00000 0.00000 -0.00017 -0.00017 2.02941 D87 -0.41187 0.00000 0.00000 0.00021 0.00021 -0.41166 D88 -0.05621 0.00000 0.00000 0.00024 0.00024 -0.05597 D89 -1.17501 0.00000 0.00000 0.00019 0.00019 -1.17482 D90 1.61212 0.00000 0.00000 0.00019 0.00019 1.61230 D91 -2.33959 0.00000 0.00000 0.00007 0.00007 -2.33952 D92 -1.98393 0.00000 0.00000 0.00009 0.00009 -1.98384 D93 -3.10274 0.00000 0.00000 0.00005 0.00005 -3.10268 D94 -0.31561 0.00000 0.00000 0.00004 0.00004 -0.31556 D95 1.38817 0.00000 0.00000 0.00002 0.00002 1.38819 D96 1.74383 0.00000 0.00000 0.00005 0.00005 1.74388 D97 0.62503 0.00000 0.00000 0.00001 0.00001 0.62503 D98 -2.87103 0.00000 0.00000 0.00000 0.00000 -2.87103 D99 0.41151 0.00000 0.00000 0.00015 0.00015 0.41166 D100 2.33945 0.00000 0.00000 0.00007 0.00007 2.33952 D101 -1.38817 0.00000 0.00000 -0.00002 -0.00002 -1.38819 D102 0.05576 0.00000 0.00000 0.00021 0.00021 0.05597 D103 1.98370 0.00000 0.00000 0.00014 0.00014 1.98384 D104 -1.74393 0.00000 0.00000 0.00005 0.00005 -1.74388 D105 1.17472 0.00000 0.00000 0.00010 0.00010 1.17482 D106 3.10266 0.00000 0.00000 0.00002 0.00002 3.10268 D107 -0.62496 0.00000 0.00000 -0.00007 -0.00007 -0.62503 D108 -1.61240 0.00000 0.00000 0.00010 0.00010 -1.61230 D109 0.31554 0.00000 0.00000 0.00002 0.00002 0.31556 D110 2.87110 0.00000 0.00000 -0.00007 -0.00007 2.87103 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-6.453909D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0205 -DE/DX = 0.0 ! ! R6 R(1,14) 3.1996 -DE/DX = 0.0 ! ! R7 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R8 R(1,16) 2.3922 -DE/DX = 0.0 ! ! R9 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R11 R(2,9) 2.6767 -DE/DX = 0.0 ! ! R12 R(2,10) 2.8789 -DE/DX = 0.0 ! ! R13 R(2,12) 2.7768 -DE/DX = 0.0 ! ! R14 R(2,13) 2.6768 -DE/DX = 0.0 ! ! R15 R(2,16) 2.7769 -DE/DX = 0.0 ! ! R16 R(3,13) 2.4571 -DE/DX = 0.0 ! ! R17 R(4,10) 2.7769 -DE/DX = 0.0 ! ! R18 R(4,13) 2.3922 -DE/DX = 0.0 ! ! R19 R(5,7) 1.076 -DE/DX = 0.0 ! ! R20 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R21 R(5,9) 2.0203 -DE/DX = 0.0 ! ! R22 R(5,10) 2.6766 -DE/DX = 0.0 ! ! R23 R(5,11) 2.4571 -DE/DX = 0.0 ! ! R24 R(5,12) 2.3922 -DE/DX = 0.0 ! ! R25 R(7,9) 2.457 -DE/DX = 0.0 ! ! R26 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R27 R(8,10) 2.7768 -DE/DX = 0.0 ! ! R28 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,11) 1.076 -DE/DX = 0.0 ! ! R30 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R31 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R32 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R33 R(13,15) 1.076 -DE/DX = 0.0 ! ! R34 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0114 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.877 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.9019 -DE/DX = 0.0 ! ! A4 A(2,1,15) 127.3252 -DE/DX = 0.0 ! ! A5 A(3,1,4) 113.8155 -DE/DX = 0.0 ! ! A6 A(3,1,10) 131.0682 -DE/DX = 0.0 ! ! A7 A(3,1,14) 135.9719 -DE/DX = 0.0 ! ! A8 A(3,1,15) 87.0787 -DE/DX = 0.0 ! ! A9 A(3,1,16) 85.534 -DE/DX = 0.0 ! ! A10 A(4,1,14) 65.4686 -DE/DX = 0.0 ! ! A11 A(4,1,15) 82.2526 -DE/DX = 0.0 ! ! A12 A(4,1,16) 122.6638 -DE/DX = 0.0 ! ! A13 A(10,1,15) 48.7967 -DE/DX = 0.0 ! ! A14 A(10,1,16) 49.2365 -DE/DX = 0.0 ! ! A15 A(13,1,14) 40.5794 -DE/DX = 0.0 ! ! A16 A(14,1,15) 48.9121 -DE/DX = 0.0 ! ! A17 A(14,1,16) 64.3851 -DE/DX = 0.0 ! ! A18 A(15,1,16) 43.5893 -DE/DX = 0.0 ! ! A19 A(1,2,5) 120.5003 -DE/DX = 0.0 ! ! A20 A(1,2,6) 118.1914 -DE/DX = 0.0 ! ! A21 A(1,2,9) 96.2284 -DE/DX = 0.0 ! ! A22 A(1,2,12) 106.9396 -DE/DX = 0.0 ! ! A23 A(5,2,6) 118.1912 -DE/DX = 0.0 ! ! A24 A(5,2,13) 96.2214 -DE/DX = 0.0 ! ! A25 A(5,2,16) 106.9389 -DE/DX = 0.0 ! ! A26 A(6,2,9) 109.4072 -DE/DX = 0.0 ! ! A27 A(6,2,10) 122.4759 -DE/DX = 0.0 ! ! A28 A(6,2,12) 86.8082 -DE/DX = 0.0 ! ! A29 A(6,2,13) 109.4131 -DE/DX = 0.0 ! ! A30 A(6,2,16) 86.8137 -DE/DX = 0.0 ! ! A31 A(9,2,13) 53.5663 -DE/DX = 0.0 ! ! A32 A(9,2,16) 59.4542 -DE/DX = 0.0 ! ! A33 A(10,2,12) 44.142 -DE/DX = 0.0 ! ! A34 A(10,2,16) 44.1434 -DE/DX = 0.0 ! ! A35 A(12,2,13) 59.4519 -DE/DX = 0.0 ! ! A36 A(12,2,16) 54.8078 -DE/DX = 0.0 ! ! A37 A(2,5,7) 119.0117 -DE/DX = 0.0 ! ! A38 A(2,5,8) 118.8675 -DE/DX = 0.0 ! ! A39 A(2,5,11) 127.3281 -DE/DX = 0.0 ! ! A40 A(7,5,8) 113.8174 -DE/DX = 0.0 ! ! A41 A(7,5,10) 131.072 -DE/DX = 0.0 ! ! A42 A(7,5,11) 87.0733 -DE/DX = 0.0 ! ! A43 A(7,5,12) 85.5436 -DE/DX = 0.0 ! ! A44 A(8,5,11) 82.2696 -DE/DX = 0.0 ! ! A45 A(8,5,12) 122.6747 -DE/DX = 0.0 ! ! A46 A(10,5,11) 48.7994 -DE/DX = 0.0 ! ! A47 A(10,5,12) 49.236 -DE/DX = 0.0 ! ! A48 A(11,5,12) 43.59 -DE/DX = 0.0 ! ! A49 A(2,9,7) 48.801 -DE/DX = 0.0 ! ! A50 A(2,9,8) 49.2334 -DE/DX = 0.0 ! ! A51 A(2,9,11) 131.0739 -DE/DX = 0.0 ! ! A52 A(7,9,8) 43.5895 -DE/DX = 0.0 ! ! A53 A(7,9,10) 127.3259 -DE/DX = 0.0 ! ! A54 A(7,9,11) 87.0757 -DE/DX = 0.0 ! ! A55 A(7,9,12) 82.2665 -DE/DX = 0.0 ! ! A56 A(8,9,11) 85.5459 -DE/DX = 0.0 ! ! A57 A(8,9,12) 122.6704 -DE/DX = 0.0 ! ! A58 A(10,9,11) 119.005 -DE/DX = 0.0 ! ! A59 A(10,9,12) 118.8743 -DE/DX = 0.0 ! ! A60 A(11,9,12) 113.8195 -DE/DX = 0.0 ! ! A61 A(1,10,5) 53.5665 -DE/DX = 0.0 ! ! A62 A(1,10,8) 59.4492 -DE/DX = 0.0 ! ! A63 A(1,10,9) 96.2243 -DE/DX = 0.0 ! ! A64 A(2,10,4) 44.1421 -DE/DX = 0.0 ! ! A65 A(2,10,8) 44.1412 -DE/DX = 0.0 ! ! A66 A(2,10,14) 122.4786 -DE/DX = 0.0 ! ! A67 A(4,10,5) 59.4523 -DE/DX = 0.0 ! ! A68 A(4,10,8) 54.8028 -DE/DX = 0.0 ! ! A69 A(4,10,9) 106.9392 -DE/DX = 0.0 ! ! A70 A(4,10,14) 86.8165 -DE/DX = 0.0 ! ! A71 A(5,10,13) 96.2281 -DE/DX = 0.0 ! ! A72 A(5,10,14) 109.4089 -DE/DX = 0.0 ! ! A73 A(8,10,13) 106.9363 -DE/DX = 0.0 ! ! A74 A(8,10,14) 86.8094 -DE/DX = 0.0 ! ! A75 A(9,10,13) 120.5031 -DE/DX = 0.0 ! ! A76 A(9,10,14) 118.1896 -DE/DX = 0.0 ! ! A77 A(13,10,14) 118.1913 -DE/DX = 0.0 ! ! A78 A(2,13,3) 48.7991 -DE/DX = 0.0 ! ! A79 A(2,13,4) 49.2354 -DE/DX = 0.0 ! ! A80 A(2,13,15) 131.073 -DE/DX = 0.0 ! ! A81 A(3,13,4) 43.5885 -DE/DX = 0.0 ! ! A82 A(3,13,10) 127.3277 -DE/DX = 0.0 ! ! A83 A(3,13,15) 87.0821 -DE/DX = 0.0 ! ! A84 A(3,13,16) 82.2482 -DE/DX = 0.0 ! ! A85 A(4,13,15) 85.5381 -DE/DX = 0.0 ! ! A86 A(4,13,16) 122.6577 -DE/DX = 0.0 ! ! A87 A(10,13,15) 119.0061 -DE/DX = 0.0 ! ! A88 A(10,13,16) 118.8801 -DE/DX = 0.0 ! ! A89 A(15,13,16) 113.8173 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7651 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.0778 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) 134.0375 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) 113.6567 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -35.812 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 164.5007 -DE/DX = 0.0 ! ! D7 D(4,1,2,9) -79.5396 -DE/DX = 0.0 ! ! D8 D(4,1,2,12) -99.9204 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 28.2349 -DE/DX = 0.0 ! ! D10 D(14,1,2,6) -131.4523 -DE/DX = 0.0 ! ! D11 D(14,1,2,9) -15.4927 -DE/DX = 0.0 ! ! D12 D(14,1,2,12) -35.8734 -DE/DX = 0.0 ! ! D13 D(15,1,2,5) 67.304 -DE/DX = 0.0 ! ! D14 D(15,1,2,6) -92.3832 -DE/DX = 0.0 ! ! D15 D(15,1,2,9) 23.5764 -DE/DX = 0.0 ! ! D16 D(15,1,2,12) 3.1957 -DE/DX = 0.0 ! ! D17 D(3,1,10,5) -146.0992 -DE/DX = 0.0 ! ! D18 D(3,1,10,8) -172.3941 -DE/DX = 0.0 ! ! D19 D(3,1,10,9) -123.5002 -DE/DX = 0.0 ! ! D20 D(15,1,10,5) -177.5852 -DE/DX = 0.0 ! ! D21 D(15,1,10,8) 156.1199 -DE/DX = 0.0 ! ! D22 D(15,1,10,9) -154.9862 -DE/DX = 0.0 ! ! D23 D(16,1,10,5) -118.6661 -DE/DX = 0.0 ! ! D24 D(16,1,10,8) -144.9611 -DE/DX = 0.0 ! ! D25 D(16,1,10,9) -96.0671 -DE/DX = 0.0 ! ! D26 D(1,2,5,7) -177.7766 -DE/DX = 0.0 ! ! D27 D(1,2,5,8) 35.8134 -DE/DX = 0.0 ! ! D28 D(1,2,5,11) -67.321 -DE/DX = 0.0 ! ! D29 D(6,2,5,7) -18.0894 -DE/DX = 0.0 ! ! D30 D(6,2,5,8) -164.4994 -DE/DX = 0.0 ! ! D31 D(6,2,5,11) 92.3662 -DE/DX = 0.0 ! ! D32 D(13,2,5,7) -134.0515 -DE/DX = 0.0 ! ! D33 D(13,2,5,8) 79.5385 -DE/DX = 0.0 ! ! D34 D(13,2,5,11) -23.5959 -DE/DX = 0.0 ! ! D35 D(16,2,5,7) -113.6744 -DE/DX = 0.0 ! ! D36 D(16,2,5,8) 99.9156 -DE/DX = 0.0 ! ! D37 D(16,2,5,11) -3.2188 -DE/DX = 0.0 ! ! D38 D(1,2,9,7) 154.9771 -DE/DX = 0.0 ! ! D39 D(1,2,9,8) 96.0583 -DE/DX = 0.0 ! ! D40 D(1,2,9,11) 123.5056 -DE/DX = 0.0 ! ! D41 D(6,2,9,7) -82.1825 -DE/DX = 0.0 ! ! D42 D(6,2,9,8) -141.1013 -DE/DX = 0.0 ! ! D43 D(6,2,9,11) -113.6539 -DE/DX = 0.0 ! ! D44 D(13,2,9,7) 177.5667 -DE/DX = 0.0 ! ! D45 D(13,2,9,8) 118.648 -DE/DX = 0.0 ! ! D46 D(13,2,9,11) 146.0953 -DE/DX = 0.0 ! ! D47 D(16,2,9,7) -156.1415 -DE/DX = 0.0 ! ! D48 D(16,2,9,8) 144.9397 -DE/DX = 0.0 ! ! D49 D(16,2,9,11) 172.387 -DE/DX = 0.0 ! ! D50 D(6,2,10,4) 138.6362 -DE/DX = 0.0 ! ! D51 D(6,2,10,8) -138.6382 -DE/DX = 0.0 ! ! D52 D(6,2,10,14) -179.9908 -DE/DX = 0.0 ! ! D53 D(12,2,10,4) 179.9937 -DE/DX = 0.0 ! ! D54 D(12,2,10,8) -97.2807 -DE/DX = 0.0 ! ! D55 D(12,2,10,14) -138.6333 -DE/DX = 0.0 ! ! D56 D(16,2,10,4) 97.2614 -DE/DX = 0.0 ! ! D57 D(16,2,10,8) 179.987 -DE/DX = 0.0 ! ! D58 D(16,2,10,14) 138.6343 -DE/DX = 0.0 ! ! D59 D(5,2,13,3) -154.9833 -DE/DX = 0.0 ! ! D60 D(5,2,13,4) -96.066 -DE/DX = 0.0 ! ! D61 D(5,2,13,15) -123.4936 -DE/DX = 0.0 ! ! D62 D(6,2,13,3) 82.1778 -DE/DX = 0.0 ! ! D63 D(6,2,13,4) 141.0952 -DE/DX = 0.0 ! ! D64 D(6,2,13,15) 113.6675 -DE/DX = 0.0 ! ! D65 D(9,2,13,3) -177.583 -DE/DX = 0.0 ! ! D66 D(9,2,13,4) -118.6656 -DE/DX = 0.0 ! ! D67 D(9,2,13,15) -146.0933 -DE/DX = 0.0 ! ! D68 D(12,2,13,3) 156.1242 -DE/DX = 0.0 ! ! D69 D(12,2,13,4) -144.9585 -DE/DX = 0.0 ! ! D70 D(12,2,13,15) -172.3862 -DE/DX = 0.0 ! ! D71 D(13,2,16,1) -51.7387 -DE/DX = 0.0 ! ! D72 D(1,4,10,13) 51.7355 -DE/DX = 0.0 ! ! D73 D(7,5,10,1) 146.1071 -DE/DX = 0.0 ! ! D74 D(7,5,10,4) 172.3987 -DE/DX = 0.0 ! ! D75 D(7,5,10,13) 123.5183 -DE/DX = 0.0 ! ! D76 D(7,5,10,14) -113.6409 -DE/DX = 0.0 ! ! D77 D(11,5,10,1) 177.5717 -DE/DX = 0.0 ! ! D78 D(11,5,10,4) -156.1367 -DE/DX = 0.0 ! ! D79 D(11,5,10,13) 154.9829 -DE/DX = 0.0 ! ! D80 D(11,5,10,14) -82.1763 -DE/DX = 0.0 ! ! D81 D(12,5,10,1) 118.6527 -DE/DX = 0.0 ! ! D82 D(12,5,10,4) 144.9444 -DE/DX = 0.0 ! ! D83 D(12,5,10,13) 96.064 -DE/DX = 0.0 ! ! D84 D(12,5,10,14) -141.0953 -DE/DX = 0.0 ! ! D85 D(9,5,12,2) -116.2829 -DE/DX = 0.0 ! ! D86 D(5,8,9,10) 116.2863 -DE/DX = 0.0 ! ! D87 D(7,9,10,1) -23.5982 -DE/DX = 0.0 ! ! D88 D(7,9,10,4) -3.2205 -DE/DX = 0.0 ! ! D89 D(7,9,10,13) -67.3232 -DE/DX = 0.0 ! ! D90 D(7,9,10,14) 92.3674 -DE/DX = 0.0 ! ! D91 D(11,9,10,1) -134.0487 -DE/DX = 0.0 ! ! D92 D(11,9,10,4) -113.6711 -DE/DX = 0.0 ! ! D93 D(11,9,10,13) -177.7737 -DE/DX = 0.0 ! ! D94 D(11,9,10,14) -18.0831 -DE/DX = 0.0 ! ! D95 D(12,9,10,1) 79.5363 -DE/DX = 0.0 ! ! D96 D(12,9,10,4) 99.9139 -DE/DX = 0.0 ! ! D97 D(12,9,10,13) 35.8113 -DE/DX = 0.0 ! ! D98 D(12,9,10,14) -164.4981 -DE/DX = 0.0 ! ! D99 D(5,10,13,3) 23.5778 -DE/DX = 0.0 ! ! D100 D(5,10,13,15) 134.0408 -DE/DX = 0.0 ! ! D101 D(5,10,13,16) -79.5365 -DE/DX = 0.0 ! ! D102 D(8,10,13,3) 3.1947 -DE/DX = 0.0 ! ! D103 D(8,10,13,15) 113.6577 -DE/DX = 0.0 ! ! D104 D(8,10,13,16) -99.9196 -DE/DX = 0.0 ! ! D105 D(9,10,13,3) 67.3065 -DE/DX = 0.0 ! ! D106 D(9,10,13,15) 177.7695 -DE/DX = 0.0 ! ! D107 D(9,10,13,16) -35.8078 -DE/DX = 0.0 ! ! D108 D(14,10,13,3) -92.3837 -DE/DX = 0.0 ! ! D109 D(14,10,13,15) 18.0793 -DE/DX = 0.0 ! ! D110 D(14,10,13,16) 164.502 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RHF|3-21G|C6H10|ECM10|28-Nov-2012|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||chair TS opt+f req||0,1|C,-0.221076957,0.6012577077,0.0725203547|C,-1.5007312387,0.17 05724568,-0.2547039497|H,0.6012526691,-0.0860237583,-0.0232023151|H,0. 045302275,1.6250787694,-0.1141400805|C,-2.5910833877,1.0172801232,-0.0 988142197|H,-1.6829139598,-0.8884829894,-0.3061866449|H,-3.5757225255, 0.6472499871,-0.3253487274|H,-2.4657834841,2.0658641422,-0.2957474308| C,-2.7085847035,1.1765413186,1.9118067016|C,-1.4289925837,1.6073449324 ,2.2390664738|H,-3.5309328059,1.8637962334,2.0076678916|H,-2.974822433 ,0.1526964212,2.0984736637|C,-0.3385243821,0.7607942539,2.0832457975|H ,-1.2469554503,2.6664312111,2.2905910959|H,0.6460240946,1.1310944143,2 .3097390291|H,-0.4634873873,-0.2878692236,2.2800505102||Version=EM64W- G09RevC.01|State=1-A|HF=-231.6193225|RMSD=2.541e-009|RMSF=9.729e-006|Z eroPoint=0.1526227|Thermal=0.157982|Dipole=-0.0000196,0.0000367,0.0000 357|DipoleDeriv=0.0216319,-0.1132371,-0.1012353,0.0756641,0.0984305,-0 .0538868,-0.1446222,0.0908583,0.1326098,0.0234161,0.0244065,0.068359,- 0.0012788,0.052114,0.0858848,0.0059652,-0.2692528,-0.7130512,-0.052512 5,0.0628142,0.0391392,0.0854327,0.004347,-0.0091814,0.099213,0.0060173 ,0.102269,0.0167833,0.0092495,0.0282596,-0.0549473,-0.0766455,0.057460 3,0.0214431,0.0094397,0.0306994,0.010703,0.1286433,0.0563046,-0.039309 4,0.076463,-0.0900007,0.1509144,0.0563349,0.1655474,0.0274729,-0.03120 65,-0.0205919,-0.0228734,-0.1224428,-0.057249,-0.0003663,0.0579548,0.1 773288,-0.0715568,-0.0340111,-0.0636206,-0.0528076,0.0462224,-0.001388 5,-0.1144629,0.0362564,0.0794283,0.0240275,-0.0466714,-0.0066612,0.010 0439,-0.0784714,0.0683817,-0.0180906,0.0124422,0.0252253,0.0216387,-0. 1132599,-0.1012604,0.0757333,0.0983806,-0.0539064,-0.1447746,0.0908468 ,0.1326134,0.0234543,0.0243673,0.068413,-0.0013035,0.0521421,0.0859111 ,0.0061768,-0.2692808,-0.7130197,-0.0525141,0.062801,0.0391571,0.08543 78,0.0043587,-0.0091933,0.0992686,0.0059909,0.1022289,0.0167876,0.0092 674,0.028255,-0.0549519,-0.0766351,0.0574522,0.0214344,0.0094424,0.030 6768,0.0107259,0.1286808,0.0563899,-0.0391916,0.0764761,-0.0900119,0.1 508451,0.0563508,0.165357,0.0274775,-0.03118,-0.0205964,-0.0228571,-0. 1224424,-0.0572555,-0.0003916,0.0579313,0.1773124,-0.0715646,-0.034037 2,-0.0636138,-0.0528385,0.0461716,-0.0014012,-0.1144323,0.0362527,0.07 94843,0.0240294,-0.0466268,-0.0066978,0.0100474,-0.078469,0.0683846,-0 .0181201,0.0124153,0.0252901|Polar=70.1805917,-3.347456,55.4379759,2.3 668927,8.6723565,59.2442682|PolarDeriv=0.4874052,2.7111429,0.1820264,- 2.621394,2.4247246,3.036055,1.6206866,-1.9782786,-1.3041797,-0.5366998 ,1.7725422,1.0386212,-4.6938063,1.0560317,3.8708964,2.3379424,6.546346 2,0.0638331,-1.7960133,-3.0783736,1.6877808,2.0049335,-0.8233208,0.166 6705,-0.8555016,1.3666243,1.5439429,-0.7881758,-3.5466195,-4.3065848,1 .4127016,-0.5529994,-2.6563998,-0.1831215,-6.0639508,-8.4704318,6.8529 067,-2.8427478,1.5488273,-1.7528094,0.5209346,0.3469042,-2.9034848,3.3 716585,-2.5112011,0.8274092,-1.0030248,-0.3643401,-0.5255168,0.3217121 ,-0.5383549,1.4424786,-1.7310832,-0.660629,2.5699563,1.488062,0.650472 1,-1.2164268,-0.4209862,0.2251154,1.6472716,2.4269212,4.4916899,-0.951 807,-1.8265826,1.1274025,-0.089448,-0.5759734,-1.3371829,1.0101026,1.0 614355,-1.1798789,3.3216638,2.1241887,-3.1485069,-1.9280625,-1.4612192 ,-3.0466781,1.2594807,-0.3806273,-1.2510288,2.0668977,2.0837605,2.4956 321,-3.8999064,1.2588853,3.5235368,-0.9215182,6.8666602,-0.870334,-0.5 053132,-1.6690469,-1.05273,-0.5943489,-0.3255832,-0.163202,-0.4621918, -1.0470261,-8.7590168,-0.287449,-2.2890288,-0.5928947,-0.3872247,0.166 4657,0.6411791,-0.267219,-1.2396379,-0.2761562,-8.4300061,-1.3012318,- 0.4106539,-2.9142639,-0.1506653,-1.0174192,-1.8451648,-2.0561577,-0.30 64578,-0.6588474,-0.9824722,-0.3611067,-1.3399719,-0.2703162,-0.442112 4,-2.2937433,-1.1855219,-1.28896,-0.9290004,1.2900947,0.4544631,-0.967 3958,0.0508878,0.0960905,0.7131813,-1.1516721,5.8422628,0.5500088,-2.4 619412,1.3819884,0.1247783,0.051527,-1.5907472,-0.5315257,1.4226427,-1 .4156725,-0.4865103,-2.7113217,-0.1807324,2.6217144,-2.4211972,-3.0303 053,-1.6221449,1.9780518,1.3059217,0.5379037,-1.7706289,-1.0357988,4.6 91099,-1.0556182,-3.8682247,-2.3364139,-6.5417866,-0.0492685,1.7940807 ,3.0792799,-1.6905169,-2.0053015,0.8170479,-0.1786812,0.8561692,-1.366 4446,-1.5436162,0.7870772,3.5473411,4.3082329,-1.4128402,0.5523149,2.6 559132,0.1795097,6.0635693,8.4681692,-6.8534446,2.8426735,-1.548589,1. 7536234,-0.5210609,-0.3471738,2.903435,-3.3714073,2.5108774,-0.8277277 ,1.0034088,0.3646344,0.5265093,-0.3218698,0.5383145,-1.4431111,1.73085 21,0.6602384,-2.5693417,-1.4879573,-0.6501287,1.2163563,0.420874,-0.22 48088,-1.6469099,-2.4265988,-4.49218,0.9514516,1.8267706,-1.1276133,0. 0897584,0.5757718,1.3368737,-1.010064,-1.0621783,1.1778515,-3.319903,- 2.1259699,3.1485489,1.9282959,1.4645858,3.0533358,-1.2594791,0.3792686 ,1.2491545,-2.0658062,-2.086531,-2.5008869,3.9024806,-1.2586559,-3.525 8905,0.924379,-6.8717922,0.8585754,0.5045241,1.6688185,1.0520508,0.594 2547,0.325366,0.1630964,0.4619509,1.0459165,8.7593103,0.2872311,2.2892 025,0.5930125,0.3872849,-0.1662086,-0.6409873,0.26754,1.2397031,0.2764 683,8.4286461,1.3025186,0.4112324,2.9135015,0.150972,1.0168101,1.84636 85,2.0567722,0.3073638,0.6592183,0.9822917,0.3611727,1.339412,0.270581 6,0.4421431,2.2930845,1.1862869,1.2894608,0.9303497,-1.2901297,-0.4535 44,0.9673231,-0.05136,-0.0958093,-0.713667,1.1529993,-5.8428428,-0.550 6847,2.4615118,-1.3814714,-0.1253098,-0.0516484,1.5910427,0.5316798,-1 .4215451,1.4167342|HyperPolar=-0.0125315,0.0082193,0.006331,-0.0044749 ,0.0042744,-0.0029736,0.0013797,0.0019007,-0.0002048,-0.0107591|PG=C01 [X(C6H10)]|NImag=1||0.76536432,0.00063082,0.72298944,-0.02461065,-0.0 4673711,0.08217140,-0.33019423,-0.06292779,0.03447903,0.71782321,-0.09 940967,-0.16522666,-0.02913409,0.00301744,0.76656602,-0.05282681,-0.01 579565,-0.06282683,0.04811872,0.06924183,0.22318947,-0.24060194,0.1435 7547,0.01590833,-0.01984964,0.02688266,0.00647689,0.25665542,0.1504125 5,-0.19439831,-0.01613418,-0.01214410,0.01124145,0.00288175,-0.1604683 3,0.19899890,0.03053699,-0.01733662,-0.03681255,-0.01995066,0.01085267 ,0.00306591,-0.01923113,0.01836642,0.04407106,-0.08516779,-0.06651176, 0.00832001,-0.00353824,-0.03622194,0.00628866,0.00918568,0.02649698,-0 .00612349,0.08463960,-0.07008785,-0.34552752,0.05037610,-0.00140014,-0 .00985697,0.00114436,-0.00695161,-0.01808308,0.00395400,0.07747033,0.3 6697076,0.02243088,0.06109958,-0.03633719,-0.01959492,-0.01372355,0.00 169533,-0.00145040,-0.00458179,0.00180869,-0.01078980,-0.05216934,0.05 585906,-0.07071240,0.01298127,-0.04607431,-0.25510013,0.13469831,0.013 80633,-0.00538193,-0.00316718,0.00119147,0.00091138,0.00118427,0.00694 125,0.74480754,0.01818579,0.02823724,0.03953626,0.09888376,-0.23703187 ,-0.01485205,-0.00374875,0.00009211,-0.00537624,-0.00031448,0.00077404 ,-0.00522506,-0.00416468,0.72530504,0.03510898,0.02492289,0.08016999,- 0.07193811,0.00742108,-0.06609647,-0.00213026,0.00009585,-0.00093452,0 .00067160,-0.00085442,-0.01235304,0.10072085,-0.06931530,0.10042026,-0 .00437049,-0.03821313,0.00071596,-0.07906241,-0.04881685,-0.00531641,0 .00120046,0.00049855,0.00114974,-0.00506318,-0.00155875,-0.00340098,0. 00716449,0.03329012,-0.00087933,0.08214002,0.00088369,-0.00882099,0.00 069196,-0.04812219,-0.35294733,-0.01923730,-0.00047449,0.00130697,0.00 033713,-0.00133357,0.00092190,-0.00112664,-0.00674257,-0.02039012,0.00 056718,0.05215267,0.37873735,-0.00266972,-0.00824078,0.00446532,-0.003 63238,-0.00963649,-0.04404208,0.00017401,0.00040440,-0.00511677,-0.000 68587,0.00054671,0.00653582,0.00023619,-0.00343455,0.00449872,0.006556 81,0.01983478,0.03092032,-0.00235774,0.00534585,0.00170197,-0.02288033 ,-0.01569160,-0.00837495,-0.00117860,-0.00053111,-0.00048874,0.0003368 2,0.00003871,-0.00008147,-0.31638507,-0.09398563,-0.05761227,0.0012187 8,0.00042865,0.00085838,0.34033262,0.00408730,-0.00287025,-0.00001385, 0.02340304,0.01256812,0.00802467,0.00120290,0.00047658,-0.00033529,0.0 0041305,0.00017977,-0.00010190,-0.10056175,-0.10628558,-0.02235640,-0. 00052021,0.00132652,0.00021085,0.10341521,0.10375162,-0.00326278,-0.00 390180,-0.00100190,0.01823644,0.00103177,0.00476816,0.00004913,-0.0005 5487,0.00070950,-0.00070565,-0.00064976,0.00055275,-0.07161621,-0.0175 6265,-0.04912520,-0.00005922,0.00061480,-0.00515248,0.06362095,0.02398 702,0.05563370,0.00163906,0.00074859,0.00103175,0.00656443,0.03210525, -0.00562656,0.00011412,-0.00037975,0.00038789,-0.00044517,-0.00062317, 0.00032130,-0.07233071,-0.04188770,0.00539266,-0.00374149,0.00318526,- 0.00069642,-0.00120812,-0.03180588,0.00747259,0.06979270,-0.00119190,0 .00098300,-0.00107932,-0.00508128,-0.02152584,0.00310041,0.00008240,0. 00031823,-0.00084206,0.00091138,0.00081554,0.00112835,-0.03649743,-0.3 5613499,0.05349666,0.00310843,-0.00073170,0.00090258,0.00022583,-0.008 78384,0.00195466,0.03838964,0.38114561,-0.00630749,-0.00281309,-0.0132 8257,0.01452646,-0.01464451,0.00325006,-0.00002243,-0.00017229,0.00063 621,-0.00023274,0.00111444,0.00164352,-0.00433132,0.06775456,-0.038570 45,0.00128506,-0.00160566,0.00686473,-0.00063618,-0.00907859,0.0029047 5,-0.00671174,-0.05591673,0.05653649,-0.02653029,-0.01182237,-0.046973 52,0.04250572,-0.01320302,0.00681414,0.00025106,-0.00051243,0.00388849 ,-0.00025393,-0.00006235,0.00590629,-0.05111282,0.02180397,0.05405820, 0.00062302,-0.00019267,-0.00042915,0.00157656,0.00066847,-0.01650808,- 0.00067982,-0.00020243,-0.00515129,0.76536648,-0.01181783,-0.00882870, -0.02484485,0.03408679,-0.00970167,-0.01033309,-0.00014244,-0.00043856 ,0.00125254,-0.00019481,0.00024222,0.00214052,-0.01689520,-0.01748553, 0.03781530,-0.00007199,-0.00032726,-0.00064535,0.00035714,0.00009974,- 0.00824090,-0.00095451,0.00104679,0.01165558,0.00067311,0.72304512,-0. 04697857,-0.02485433,-0.08491081,0.11318665,-0.03147577,-0.01231445,-0 .00064161,-0.00144024,0.00638247,-0.00087079,0.00013469,0.00956155,-0. 05968142,0.06057569,0.10645375,0.00051562,0.00042714,0.00072201,0.0027 2122,0.00109070,-0.01525512,0.00026241,-0.00199449,-0.02717206,-0.0246 1339,-0.04668933,0.08216741,0.04251330,0.03409679,0.11318582,-0.102111 66,0.01884711,-0.00763974,0.00022323,0.00115707,-0.00614268,0.00093783 ,-0.00004750,-0.01245863,0.04643430,-0.04960443,-0.10765254,-0.0008478 7,0.00021612,-0.00014245,-0.00085311,-0.00106808,0.00706648,-0.0000468 0,0.00079646,0.01352329,-0.33020919,-0.06297142,0.03447240,0.71789799, -0.01319815,-0.00970052,-0.03146069,0.01883423,-0.00163820,-0.00737492 ,-0.00077920,-0.00001037,0.00308654,-0.00112770,0.00225077,0.00503180, -0.00244256,0.00297425,0.00810329,0.00025729,0.00045300,-0.00028481,0. 00062253,0.00016665,0.00085826,0.00126712,0.00171302,0.00063544,-0.099 44154,-0.16523137,-0.02913970,0.00301510,0.76653434,0.00681118,-0.0103 2707,-0.01231073,-0.00763932,-0.00737426,-0.01822967,0.00059685,0.0002 8464,-0.00231075,0.00229856,-0.00185188,-0.00086259,-0.00159563,-0.014 85990,-0.02891867,-0.00004223,0.00028549,0.00037953,-0.00027315,0.0002 6320,-0.00141348,-0.00271093,-0.00092350,0.00065973,-0.05285090,-0.015 81480,-0.06282844,0.04815772,0.06925935,0.22320272,0.00025129,-0.00014 236,-0.00064142,0.00022316,-0.00077899,0.00059670,-0.00002747,-0.00001 363,0.00003497,-0.00003580,0.00004094,0.00005073,-0.00069715,0.0011608 3,-0.00016035,0.00002558,0.00004266,-0.00000354,0.00034825,0.00002353, 0.00009040,-0.00023119,-0.00043409,0.00025753,-0.24059427,0.14355583,0 .01593836,-0.01985943,0.02688285,0.00648026,0.25665881,-0.00051293,-0. 00043880,-0.00144094,0.00115770,-0.00001104,0.00028468,-0.00001365,-0. 00002089,-0.00002797,-0.00002375,-0.00000316,0.00017132,-0.00092140,0. 00030792,0.00145311,-0.00010263,0.00019238,0.00000853,-0.00022076,-0.0 0042999,-0.00059195,-0.00008088,0.00045092,-0.00016276,0.15039655,-0.1 9437603,-0.01615682,-0.01214561,0.01124043,0.00288335,-0.16044902,0.19 897087,0.00388972,0.00125334,0.00638322,-0.00614280,0.00308829,-0.0023 1220,0.00003496,-0.00002799,-0.00070813,0.00002544,0.00001551,-0.00084 247,0.01477018,-0.01370039,-0.01318337,-0.00027577,-0.00010436,-0.0000 2046,-0.00041390,-0.00048575,0.00128292,0.00064591,0.00034109,0.001969 10,0.03056974,-0.01735973,-0.03681903,-0.01995760,0.01085135,0.0030666 2,-0.01926178,0.01839260,0.04408311,-0.00025324,-0.00019469,-0.0008698 6,0.00093651,-0.00112791,0.00229895,-0.00003581,-0.00002374,0.00002533 ,0.00004257,0.00004465,0.00000997,-0.00172525,0.00014314,0.00265654,0. 00007029,0.00016713,-0.00011635,0.00016138,0.00022815,-0.00075113,-0.0 0005600,-0.00014720,0.00000410,-0.08514739,-0.06648197,0.00831751,-0.0 0353712,-0.03622525,0.00628916,0.00918416,0.02649746,-0.00612443,0.084 61966,-0.00006320,0.00024182,0.00013291,-0.00004594,0.00225072,-0.0018 5132,0.00004095,-0.00000321,0.00001561,0.00004462,-0.00003710,-0.00009 426,0.00117116,0.00064474,-0.00232651,-0.00007827,0.00019016,0.0005593 3,0.00049797,0.00022111,0.00065844,0.00036073,0.00029722,-0.00055531,- 0.07006428,-0.34556963,0.05038053,-0.00139817,-0.00986209,0.00114599,- 0.00694953,-0.01807732,0.00395340,0.07744485,0.36701178,0.00590451,0.0 0214058,0.00955844,-0.01245487,0.00503315,-0.00086127,0.00005085,0.000 17119,-0.00084188,0.00001002,-0.00009449,-0.00118115,0.01239388,0.0086 4257,-0.02572902,0.00020657,-0.00058618,-0.00010061,-0.00056497,0.0000 0921,0.00180680,0.00007896,-0.00060521,-0.00205388,0.02242423,0.061104 43,-0.03634286,-0.01958979,-0.01372817,0.00169636,-0.00145192,-0.00458 637,0.00180761,-0.01078624,-0.05217619,0.05586097,-0.05110016,-0.01689 714,-0.05967293,0.04643128,-0.00244774,-0.00158951,-0.00069708,-0.0009 2078,0.01476494,-0.00172585,0.00117200,0.01239513,-0.02804432,0.021176 25,0.04314961,0.00062063,-0.00021884,0.00017411,0.00092939,0.00033267, -0.00400690,0.00062237,0.00006381,-0.00607868,-0.07070763,0.01297788,- 0.04607681,-0.25516591,0.13470704,0.01379901,-0.00538134,-0.00316762,0 .00119116,0.00091158,0.00118318,0.00694032,0.74479589,0.02180684,-0.01 745701,0.06058040,-0.04960435,0.00297991,-0.01485609,0.00116256,0.0003 0628,-0.01369724,0.00014377,0.00064406,0.00863272,0.02117914,-0.020361 84,-0.03829860,-0.00016576,-0.00030622,-0.00075822,-0.00052125,-0.0005 4144,0.00262081,-0.00025182,0.00020277,0.00424915,0.01817860,0.0282377 5,0.03954248,0.09886847,-0.23700881,-0.01483817,-0.00374984,0.00009298 ,-0.00537842,-0.00031407,0.00077526,-0.00522352,-0.00419473,0.72530537 ,0.05406058,0.03782886,0.10643884,-0.10763954,0.00811409,-0.02891009,- 0.00015964,0.00145216,-0.01317917,0.00265810,-0.00232855,-0.02573496,0 .04314989,-0.03829406,-0.07186600,-0.00034871,0.00057671,0.00070229,-0 .00064713,-0.00136983,0.00581068,-0.00039068,0.00006959,0.00872044,0.0 3510392,0.02491415,0.08017351,-0.07195080,0.00741913,-0.06610295,-0.00 212966,0.00009559,-0.00093795,0.00067008,-0.00085269,-0.01234835,0.100 72435,-0.06928121,0.10040796,0.00062296,-0.00007150,0.00051579,-0.0008 4793,0.00025735,-0.00004205,0.00002563,-0.00010270,-0.00027567,0.00007 026,-0.00007833,0.00020642,0.00062079,-0.00016538,-0.00034872,-0.00007 449,0.00001917,0.00003843,0.00003100,0.00015246,0.00022699,0.00006578, 0.00004896,-0.00037248,-0.00436782,-0.03821410,0.00071375,-0.07904973, -0.04877568,-0.00531758,0.00120053,0.00049756,0.00114974,-0.00506307,- 0.00155944,-0.00340101,0.00715882,0.03329353,-0.00087819,0.08213035,-0 .00019248,-0.00032729,0.00042684,0.00021608,0.00045299,0.00028547,0.00 004257,0.00019231,-0.00010435,0.00016713,0.00018991,-0.00058587,-0.000 21885,-0.00030619,0.00057701,0.00001911,0.00004138,0.00001779,0.000031 10,0.00014947,-0.00019339,-0.00004190,0.00020468,-0.00049977,0.0008840 1,-0.00882709,0.00069133,-0.04808338,-0.35294191,-0.01924817,-0.000474 21,0.00130735,0.00033760,-0.00133470,0.00092171,-0.00112720,-0.0067381 3,-0.02038597,0.00056528,0.05211058,0.37873177,-0.00042930,-0.00064508 ,0.00072194,-0.00014271,-0.00028462,0.00037875,-0.00000341,0.00000849, -0.00002039,-0.00011642,0.00055930,-0.00010059,0.00017437,-0.00075847, 0.00070238,0.00003837,0.00001778,-0.00056311,0.00001272,0.00002412,0.0 0001717,0.00032530,0.00049098,-0.00011050,-0.00266844,-0.00824208,0.00 446580,-0.00363428,-0.00964876,-0.04404612,0.00017335,0.00040504,-0.00 511488,-0.00068554,0.00054599,0.00653331,0.00023610,-0.00343416,0.0044 9924,0.00655863,0.01984763,0.03092497,0.00157581,0.00035628,0.00271993 ,-0.00085211,0.00062272,-0.00027316,0.00034767,-0.00022050,-0.00041390 ,0.00016171,0.00049831,-0.00056465,0.00092877,-0.00052063,-0.00064600, 0.00003105,0.00003110,0.00001263,-0.00001968,0.00001581,0.00005434,-0. 00005214,-0.00002838,0.00012285,-0.00235953,0.00534599,0.00170187,-0.0 2288871,-0.01569937,-0.00837619,-0.00117901,-0.00053118,-0.00048904,0. 00033684,0.00003882,-0.00008114,-0.31633379,-0.09403982,-0.05759288,0. 00121905,0.00042858,0.00085829,0.34028330,0.00066937,0.00009965,0.0010 9224,-0.00106861,0.00016722,0.00026243,0.00002353,-0.00043012,-0.00048 541,0.00022799,0.00022159,0.00000894,0.00033325,-0.00054178,-0.0013706 5,0.00015250,0.00014941,0.00002424,0.00001577,-0.00003147,-0.00002906, 0.00001325,0.00000297,0.00016110,0.00408715,-0.00286847,-0.00001328,0. 02340009,0.01256821,0.00801971,0.00120256,0.00047633,-0.00033514,0.000 41296,0.00017984,-0.00010191,-0.10062095,-0.10633820,-0.02236908,-0.00 051921,0.00132669,0.00021175,0.10347452,0.10381099,-0.01649921,-0.0082 4063,-0.01524035,0.00706060,0.00085746,-0.00141340,0.00009061,-0.00059 148,0.00128175,-0.00075151,0.00065834,0.00180589,-0.00400390,0.0026183 4,0.00580694,0.00022688,-0.00019332,0.00001708,0.00005431,-0.00002919, -0.00070571,0.00009253,-0.00000142,-0.00083154,-0.00326084,-0.00389936 ,-0.00099489,0.01822890,0.00103413,0.00477101,0.00004866,-0.00055497,0 .00070884,-0.00070547,-0.00065025,0.00055187,-0.07159412,-0.01757695,- 0.04912771,-0.00005881,0.00061510,-0.00515488,0.06360129,0.02399878,0. 05562083,-0.00067845,-0.00095432,0.00026411,-0.00004764,0.00126687,-0. 00271118,-0.00023082,-0.00008091,0.00064643,-0.00005590,0.00036050,0.0 0007889,0.00062252,-0.00025218,-0.00039086,0.00006561,-0.00004210,0.00 032531,-0.00005216,0.00001333,0.00009266,-0.00000702,-0.00004420,0.000 12507,0.00163986,0.00074754,0.00103279,0.00656291,0.03210329,-0.005626 83,0.00011389,-0.00037984,0.00038847,-0.00044511,-0.00062345,0.0003206 2,-0.07231387,-0.04179128,0.00537031,-0.00374214,0.00318449,-0.0006970 4,-0.00119923,-0.03180416,0.00747007,0.06976754,-0.00020234,0.00104491 ,-0.00199169,0.00079535,0.00171316,-0.00092518,-0.00043456,0.00045173, 0.00034026,-0.00014723,0.00029727,-0.00060482,0.00006422,0.00020255,0. 00006951,0.00004892,0.00020456,0.00049100,-0.00002841,0.00000298,-0.00 000137,-0.00004424,-0.00000437,-0.00012155,-0.00119077,0.00098268,-0.0 0107861,-0.00507863,-0.02150739,0.00309599,0.00008246,0.00031806,-0.00 084141,0.00091121,0.00081498,0.00112811,-0.03640690,-0.35614490,0.0534 5986,0.00310674,-0.00072981,0.00090209,0.00022776,-0.00879286,0.001955 41,0.03829642,0.38114643,-0.00515830,0.01164691,-0.02718621,0.01352740 ,0.00063295,0.00065878,0.00025724,-0.00016206,0.00196857,0.00000390,-0 .00055502,-0.00205062,-0.00608163,0.00425125,0.00872470,-0.00037236,-0 .00049951,-0.00011029,0.00012320,0.00016103,-0.00083253,0.00012503,-0. 00012160,-0.00116403,-0.00630940,-0.00281302,-0.01328884,0.01453388,-0 .01464226,0.00324742,-0.00002229,-0.00017243,0.00063705,-0.00023259,0. 00111433,0.00164366,-0.00435579,0.06771699,-0.03854576,0.00128477,-0.0 0160531,0.00686690,-0.00063425,-0.00907467,0.00290426,-0.00668880,-0.0 5587760,0.05652693||0.00001317,-0.00000927,0.00001434,-0.00002697,0.00 000625,0.00000028,0.00000199,0.00000903,0.00000324,0.00000885,0.000003 94,0.00000114,0.00000271,-0.00001752,-0.00000463,-0.00000088,0.0000053 3,0.00000172,-0.00000221,0.00000686,0.00000317,0.00000757,0.00000116,- 0.00000764,0.00001344,-0.00000493,0.00002075,-0.00002848,0.00000417,-0 .00001389,0.00000154,0.00000360,0.00000009,0.00000182,0.00000226,0.000 00009,0.00000560,0.00000879,-0.00001514,-0.00000288,0.00000154,-0.0000 0215,-0.00000231,0.00000018,0.00000303,0.00000704,-0.00002138,-0.00000 440|||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 28 14:43:57 2012.