Entering Link 1 = C:\G09W\l1.exe PID= 5028. 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 29-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\Allyl\KM_CH_OP1.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.37972 0.20096 -0.5282 H -1.29599 -0.33552 -0.39578 H -0.37707 1.27057 -0.49945 C 0.81686 -0.49728 -0.73927 H 1.73313 0.0392 -0.87169 C 0.81339 -1.89817 -0.77692 H 1.72701 -2.4313 -0.93809 H -0.10288 -2.43466 -0.64451 C 0.20589 0.40847 1.58225 H 1.17163 0.86688 1.5364 H -0.67346 1.01656 1.62546 C 0.09275 -0.98835 1.58573 H -0.87299 -1.44676 1.63159 C 1.24445 -1.78478 1.52915 H 1.15806 -2.85128 1.5318 H 2.21019 -1.32636 1.48329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.667 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3216 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.4711 calculate D2E/DX2 analytically ! ! R8 R(1,13) 2.761 calculate D2E/DX2 analytically ! ! R9 R(2,9) 2.5926 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.5062 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.3274 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.4014 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.5658 calculate D2E/DX2 analytically ! ! R15 R(4,10) 2.6768 calculate D2E/DX2 analytically ! ! R16 R(4,12) 2.4842 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.6431 calculate D2E/DX2 analytically ! ! R18 R(4,16) 2.7511 calculate D2E/DX2 analytically ! ! R19 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R20 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R21 R(6,12) 2.6323 calculate D2E/DX2 analytically ! ! R22 R(6,14) 2.3488 calculate D2E/DX2 analytically ! ! R23 R(6,15) 2.5214 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.7178 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.5958 calculate D2E/DX2 analytically ! ! R26 R(8,12) 2.6653 calculate D2E/DX2 analytically ! ! R27 R(8,14) 2.6386 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R29 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R30 R(9,12) 1.4014 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R32 R(12,14) 1.4014 calculate D2E/DX2 analytically ! ! R33 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R34 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 121.8373 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 87.3057 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 56.7001 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 74.2263 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 67.9267 calculate D2E/DX2 analytically ! ! A9 A(3,1,12) 117.236 calculate D2E/DX2 analytically ! ! A10 A(3,1,13) 125.1698 calculate D2E/DX2 analytically ! ! A11 A(4,1,11) 115.0115 calculate D2E/DX2 analytically ! ! A12 A(4,1,13) 88.4539 calculate D2E/DX2 analytically ! ! A13 A(9,1,13) 49.7169 calculate D2E/DX2 analytically ! ! A14 A(10,1,11) 42.9235 calculate D2E/DX2 analytically ! ! A15 A(10,1,12) 49.2103 calculate D2E/DX2 analytically ! ! A16 A(10,1,13) 69.3516 calculate D2E/DX2 analytically ! ! A17 A(11,1,12) 53.1081 calculate D2E/DX2 analytically ! ! A18 A(11,1,13) 57.4104 calculate D2E/DX2 analytically ! ! A19 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A21 A(1,4,14) 104.5701 calculate D2E/DX2 analytically ! ! A22 A(1,4,16) 117.4462 calculate D2E/DX2 analytically ! ! A23 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A24 A(5,4,9) 97.9836 calculate D2E/DX2 analytically ! ! A25 A(5,4,10) 74.7044 calculate D2E/DX2 analytically ! ! A26 A(5,4,12) 117.6811 calculate D2E/DX2 analytically ! ! A27 A(5,4,14) 102.2343 calculate D2E/DX2 analytically ! ! A28 A(5,4,16) 79.4777 calculate D2E/DX2 analytically ! ! A29 A(6,4,9) 112.1235 calculate D2E/DX2 analytically ! ! A30 A(6,4,10) 122.1813 calculate D2E/DX2 analytically ! ! A31 A(9,4,14) 55.5245 calculate D2E/DX2 analytically ! ! A32 A(9,4,16) 59.7355 calculate D2E/DX2 analytically ! ! A33 A(10,4,12) 48.9826 calculate D2E/DX2 analytically ! ! A34 A(10,4,14) 59.814 calculate D2E/DX2 analytically ! ! A35 A(10,4,16) 53.1051 calculate D2E/DX2 analytically ! ! A36 A(12,4,16) 48.0824 calculate D2E/DX2 analytically ! ! A37 A(4,6,7) 120.0 calculate D2E/DX2 analytically ! ! A38 A(4,6,8) 120.0 calculate D2E/DX2 analytically ! ! A39 A(4,6,15) 110.6668 calculate D2E/DX2 analytically ! ! A40 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A41 A(7,6,12) 122.7622 calculate D2E/DX2 analytically ! ! A42 A(7,6,15) 80.378 calculate D2E/DX2 analytically ! ! A43 A(7,6,16) 77.9514 calculate D2E/DX2 analytically ! ! A44 A(8,6,15) 79.2931 calculate D2E/DX2 analytically ! ! A45 A(8,6,16) 116.2745 calculate D2E/DX2 analytically ! ! A46 A(12,6,15) 49.1737 calculate D2E/DX2 analytically ! ! A47 A(12,6,16) 47.278 calculate D2E/DX2 analytically ! ! A48 A(15,6,16) 41.2181 calculate D2E/DX2 analytically ! ! A49 A(2,9,3) 43.8448 calculate D2E/DX2 analytically ! ! A50 A(2,9,4) 49.1808 calculate D2E/DX2 analytically ! ! A51 A(2,9,10) 127.8129 calculate D2E/DX2 analytically ! ! A52 A(2,9,11) 73.6094 calculate D2E/DX2 analytically ! ! A53 A(3,9,4) 51.7644 calculate D2E/DX2 analytically ! ! A54 A(3,9,10) 91.6644 calculate D2E/DX2 analytically ! ! A55 A(3,9,11) 67.6506 calculate D2E/DX2 analytically ! ! A56 A(3,9,12) 110.5612 calculate D2E/DX2 analytically ! ! A57 A(4,9,11) 115.6486 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A59 A(10,9,12) 120.0 calculate D2E/DX2 analytically ! ! A60 A(11,9,12) 120.0 calculate D2E/DX2 analytically ! ! A61 A(1,12,6) 56.6933 calculate D2E/DX2 analytically ! ! A62 A(1,12,8) 62.0515 calculate D2E/DX2 analytically ! ! A63 A(1,12,14) 113.3353 calculate D2E/DX2 analytically ! ! A64 A(2,12,4) 50.9538 calculate D2E/DX2 analytically ! ! A65 A(2,12,6) 62.1018 calculate D2E/DX2 analytically ! ! A66 A(2,12,8) 55.8826 calculate D2E/DX2 analytically ! ! A67 A(2,12,13) 69.2285 calculate D2E/DX2 analytically ! ! A68 A(2,12,14) 124.8548 calculate D2E/DX2 analytically ! ! A69 A(4,12,8) 49.1198 calculate D2E/DX2 analytically ! ! A70 A(4,12,13) 112.8233 calculate D2E/DX2 analytically ! ! A71 A(6,12,9) 108.6734 calculate D2E/DX2 analytically ! ! A72 A(6,12,13) 97.9021 calculate D2E/DX2 analytically ! ! A73 A(8,12,9) 123.005 calculate D2E/DX2 analytically ! ! A74 A(8,12,13) 74.7602 calculate D2E/DX2 analytically ! ! A75 A(9,12,13) 120.0 calculate D2E/DX2 analytically ! ! A76 A(9,12,14) 120.0 calculate D2E/DX2 analytically ! ! A77 A(13,12,14) 120.0 calculate D2E/DX2 analytically ! ! A78 A(4,14,7) 48.369 calculate D2E/DX2 analytically ! ! A79 A(4,14,8) 47.9621 calculate D2E/DX2 analytically ! ! A80 A(4,14,15) 118.3322 calculate D2E/DX2 analytically ! ! A81 A(7,14,8) 41.4614 calculate D2E/DX2 analytically ! ! A82 A(7,14,12) 109.4329 calculate D2E/DX2 analytically ! ! A83 A(7,14,15) 76.6508 calculate D2E/DX2 analytically ! ! A84 A(7,14,16) 84.1562 calculate D2E/DX2 analytically ! ! A85 A(8,14,15) 73.4608 calculate D2E/DX2 analytically ! ! A86 A(8,14,16) 122.0781 calculate D2E/DX2 analytically ! ! A87 A(12,14,15) 120.0 calculate D2E/DX2 analytically ! ! A88 A(12,14,16) 120.0 calculate D2E/DX2 analytically ! ! A89 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -66.241 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -86.4312 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) 113.7589 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 93.5687 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -77.9088 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 102.0913 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) 35.8501 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) 15.6599 calculate D2E/DX2 analytically ! ! D13 D(13,1,4,5) -130.5242 calculate D2E/DX2 analytically ! ! D14 D(13,1,4,6) 49.4759 calculate D2E/DX2 analytically ! ! D15 D(13,1,4,14) -16.7652 calculate D2E/DX2 analytically ! ! D16 D(13,1,4,16) -36.9554 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,6) -146.5844 calculate D2E/DX2 analytically ! ! D18 D(3,1,12,8) -173.0107 calculate D2E/DX2 analytically ! ! D19 D(3,1,12,14) -118.2062 calculate D2E/DX2 analytically ! ! D20 D(10,1,12,6) -114.5744 calculate D2E/DX2 analytically ! ! D21 D(10,1,12,8) -141.0007 calculate D2E/DX2 analytically ! ! D22 D(10,1,12,14) -86.1962 calculate D2E/DX2 analytically ! ! D23 D(11,1,12,6) -170.4039 calculate D2E/DX2 analytically ! ! D24 D(11,1,12,8) 163.1698 calculate D2E/DX2 analytically ! ! D25 D(11,1,12,14) -142.0258 calculate D2E/DX2 analytically ! ! D26 D(1,2,9,12) -119.4359 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D28 D(1,4,6,8) 0.0001 calculate D2E/DX2 analytically ! ! D29 D(1,4,6,15) -89.341 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,8) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(5,4,6,15) 90.6591 calculate D2E/DX2 analytically ! ! D33 D(9,4,6,7) -114.0689 calculate D2E/DX2 analytically ! ! D34 D(9,4,6,8) 65.9312 calculate D2E/DX2 analytically ! ! D35 D(9,4,6,15) -23.4099 calculate D2E/DX2 analytically ! ! D36 D(10,4,6,7) -90.1954 calculate D2E/DX2 analytically ! ! D37 D(10,4,6,8) 89.8046 calculate D2E/DX2 analytically ! ! D38 D(10,4,6,15) 0.4636 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,2) 148.108 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,3) 90.2974 calculate D2E/DX2 analytically ! ! D41 D(5,4,9,11) 114.0408 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,2) -84.876 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,3) -142.6866 calculate D2E/DX2 analytically ! ! D44 D(6,4,9,11) -118.9432 calculate D2E/DX2 analytically ! ! D45 D(14,4,9,2) -112.4952 calculate D2E/DX2 analytically ! ! D46 D(14,4,9,3) -170.3059 calculate D2E/DX2 analytically ! ! D47 D(14,4,9,11) -146.5625 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,2) -139.07 calculate D2E/DX2 analytically ! ! D49 D(16,4,9,3) 163.1193 calculate D2E/DX2 analytically ! ! D50 D(16,4,9,11) -173.1373 calculate D2E/DX2 analytically ! ! D51 D(9,4,10,1) -45.4125 calculate D2E/DX2 analytically ! ! D52 D(5,4,12,2) 141.5617 calculate D2E/DX2 analytically ! ! D53 D(5,4,12,8) -143.0976 calculate D2E/DX2 analytically ! ! D54 D(5,4,12,13) 174.7603 calculate D2E/DX2 analytically ! ! D55 D(10,4,12,2) 109.8951 calculate D2E/DX2 analytically ! ! D56 D(10,4,12,8) -174.7642 calculate D2E/DX2 analytically ! ! D57 D(10,4,12,13) 143.0937 calculate D2E/DX2 analytically ! ! D58 D(16,4,12,2) -176.8661 calculate D2E/DX2 analytically ! ! D59 D(16,4,12,8) -101.5254 calculate D2E/DX2 analytically ! ! D60 D(16,4,12,13) -143.6675 calculate D2E/DX2 analytically ! ! D61 D(1,4,14,7) 145.0741 calculate D2E/DX2 analytically ! ! D62 D(1,4,14,8) 88.3464 calculate D2E/DX2 analytically ! ! D63 D(1,4,14,15) 111.1894 calculate D2E/DX2 analytically ! ! D64 D(5,4,14,7) -89.1243 calculate D2E/DX2 analytically ! ! D65 D(5,4,14,8) -145.8521 calculate D2E/DX2 analytically ! ! D66 D(5,4,14,15) -123.0091 calculate D2E/DX2 analytically ! ! D67 D(9,4,14,7) 179.5287 calculate D2E/DX2 analytically ! ! D68 D(9,4,14,8) 122.801 calculate D2E/DX2 analytically ! ! D69 D(9,4,14,15) 145.644 calculate D2E/DX2 analytically ! ! D70 D(10,4,14,7) -153.1223 calculate D2E/DX2 analytically ! ! D71 D(10,4,14,8) 150.15 calculate D2E/DX2 analytically ! ! D72 D(10,4,14,15) 172.993 calculate D2E/DX2 analytically ! ! D73 D(7,6,12,1) 144.3891 calculate D2E/DX2 analytically ! ! D74 D(7,6,12,2) 172.6236 calculate D2E/DX2 analytically ! ! D75 D(7,6,12,9) 108.5959 calculate D2E/DX2 analytically ! ! D76 D(7,6,12,13) -125.971 calculate D2E/DX2 analytically ! ! D77 D(15,6,12,1) 179.4376 calculate D2E/DX2 analytically ! ! D78 D(15,6,12,2) -152.3279 calculate D2E/DX2 analytically ! ! D79 D(15,6,12,9) 143.6444 calculate D2E/DX2 analytically ! ! D80 D(15,6,12,13) -90.9225 calculate D2E/DX2 analytically ! ! D81 D(16,6,12,1) 123.1648 calculate D2E/DX2 analytically ! ! D82 D(16,6,12,2) 151.3993 calculate D2E/DX2 analytically ! ! D83 D(16,6,12,9) 87.3716 calculate D2E/DX2 analytically ! ! D84 D(16,6,12,13) -147.1953 calculate D2E/DX2 analytically ! ! D85 D(14,6,16,4) -111.7498 calculate D2E/DX2 analytically ! ! D86 D(6,8,12,14) -58.4061 calculate D2E/DX2 analytically ! ! D87 D(3,9,12,6) 35.8845 calculate D2E/DX2 analytically ! ! D88 D(3,9,12,8) 15.3679 calculate D2E/DX2 analytically ! ! D89 D(3,9,12,13) -75.3812 calculate D2E/DX2 analytically ! ! D90 D(3,9,12,14) 104.6188 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,6) -68.7343 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,8) -89.2508 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,13) -180.0 calculate D2E/DX2 analytically ! ! D94 D(10,9,12,14) 0.0001 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,6) 111.2657 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,8) 90.7492 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D98 D(11,9,12,14) -179.9999 calculate D2E/DX2 analytically ! ! D99 D(1,12,14,7) -24.2545 calculate D2E/DX2 analytically ! ! D100 D(1,12,14,15) -109.7222 calculate D2E/DX2 analytically ! ! D101 D(1,12,14,16) 70.2778 calculate D2E/DX2 analytically ! ! D102 D(2,12,14,7) 1.031 calculate D2E/DX2 analytically ! ! D103 D(2,12,14,15) -84.4368 calculate D2E/DX2 analytically ! ! D104 D(2,12,14,16) 95.5632 calculate D2E/DX2 analytically ! ! D105 D(9,12,14,7) -94.5322 calculate D2E/DX2 analytically ! ! D106 D(9,12,14,15) -180.0 calculate D2E/DX2 analytically ! ! D107 D(9,12,14,16) 0.0001 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,7) 85.4679 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,15) 0.0001 calculate D2E/DX2 analytically ! ! D110 D(13,12,14,16) -179.9999 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 -0.379724 0.200964 -0.528195 2 1 0 -1.295993 -0.335519 -0.395776 3 1 0 -0.377074 1.270575 -0.499450 4 6 0 0.816863 -0.497282 -0.739274 5 1 0 1.733133 0.039201 -0.871692 6 6 0 0.813393 -1.898172 -0.776923 7 1 0 1.727013 -2.431299 -0.938086 8 1 0 -0.102878 -2.434656 -0.644507 9 6 0 0.205892 0.408472 1.582254 10 1 0 1.171632 0.866885 1.536395 11 1 0 -0.673460 1.016562 1.625458 12 6 0 0.092747 -0.988349 1.585730 13 1 0 -0.872994 -1.446762 1.631589 14 6 0 1.244451 -1.784777 1.529147 15 1 0 1.158062 -2.851281 1.531801 16 1 0 2.210191 -1.326364 1.483291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.401400 2.146700 2.146700 0.000000 5 H 2.146700 3.089097 2.471400 1.070000 0.000000 6 C 2.427296 2.652671 3.396345 1.401400 2.146700 7 H 3.396345 3.718193 4.280590 2.146700 2.471400 8 H 2.652671 2.427296 3.718193 2.146700 3.089097 9 C 2.200000 2.592641 2.327351 2.565768 2.913876 10 H 2.666962 3.356820 2.589618 2.676842 2.607532 11 H 2.321573 2.510191 2.160462 3.178795 3.603148 12 C 2.471108 2.506223 3.109895 2.484177 3.128202 13 H 2.760975 2.350319 3.488722 3.062371 3.907223 14 C 3.288429 3.501362 4.009953 2.643143 3.054461 15 H 3.990560 4.008366 4.844823 3.288693 3.802942 16 H 3.617522 4.099512 4.167649 2.751097 2.763747 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 3.354904 4.090259 3.624525 0.000000 10 H 3.622888 4.160471 4.157028 1.070000 0.000000 11 H 4.059291 4.921562 4.170037 1.070000 1.853294 12 C 2.632345 3.335053 2.665339 1.401400 2.146700 13 H 2.974659 3.785839 2.598004 2.146700 3.089097 14 C 2.348750 2.595784 2.638638 2.427296 2.652671 15 H 2.521392 2.569130 2.549483 3.396345 3.718193 16 H 2.717826 2.705071 3.332585 2.652671 2.427296 11 12 13 14 15 11 H 0.000000 12 C 2.146700 0.000000 13 H 2.471400 1.070000 0.000000 14 C 3.396345 1.401400 2.146700 0.000000 15 H 4.280590 2.146700 2.471400 1.070000 0.000000 16 H 3.718193 2.146700 3.089097 1.070000 1.853294 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 -0.463998 -1.513390 0.278287 2 1 0 -0.479167 -1.399366 1.342087 3 1 0 -1.266982 -2.017982 -0.217196 4 6 0 0.607552 -1.001854 -0.466047 5 1 0 0.622720 -1.115877 -1.529846 6 6 0 1.659236 -0.340981 0.182898 7 1 0 2.477388 0.049589 -0.385418 8 1 0 1.644068 -0.226960 1.246698 9 6 0 -1.604711 0.283958 -0.276974 10 1 0 -1.563277 0.293694 -1.346127 11 1 0 -2.398363 -0.230861 0.223004 12 6 0 -0.619517 0.945474 0.468486 13 1 0 -0.660951 0.935738 1.537639 14 6 0 0.419944 1.619744 -0.186346 15 1 0 1.172162 2.124826 0.382829 16 1 0 0.461376 1.629483 -1.255499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4215584 4.0676904 2.5413678 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 231.3721261979 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) = -231.547066192 A.U. after 14 cycles Convg = 0.2190D-08 -V/T = 2.0018 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= 6.99D-02 1.27D-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= 2.14D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.12D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.61D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.40D-10 5.72D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.21D-12 3.36D-07. Inverted reduced A of dimension 227 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 -- -11.17842 -11.17635 -11.16573 -11.16035 -11.15865 Alpha occ. eigenvalues -- -11.15536 -1.09941 -1.02403 -0.94355 -0.86857 Alpha occ. eigenvalues -- -0.76649 -0.75612 -0.65555 -0.63502 -0.60978 Alpha occ. eigenvalues -- -0.57714 -0.54281 -0.51958 -0.50666 -0.50319 Alpha occ. eigenvalues -- -0.48884 -0.27847 -0.26876 Alpha virt. eigenvalues -- 0.12397 0.20589 0.25185 0.26740 0.27509 Alpha virt. eigenvalues -- 0.30577 0.31484 0.33381 0.36928 0.37964 Alpha virt. eigenvalues -- 0.38333 0.39002 0.43382 0.52036 0.54625 Alpha virt. eigenvalues -- 0.55948 0.60581 0.87851 0.89112 0.92366 Alpha virt. eigenvalues -- 0.95772 0.96744 1.02031 1.04024 1.04841 Alpha virt. eigenvalues -- 1.06366 1.07975 1.10323 1.12541 1.17721 Alpha virt. eigenvalues -- 1.22243 1.28155 1.30048 1.33637 1.35510 Alpha virt. eigenvalues -- 1.35674 1.38400 1.40956 1.42065 1.42858 Alpha virt. eigenvalues -- 1.47834 1.57427 1.58718 1.68004 1.72600 Alpha virt. eigenvalues -- 1.81493 1.82481 2.10080 2.17696 2.28918 Alpha virt. eigenvalues -- 2.62430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.410016 0.398536 0.391491 0.440196 -0.035704 -0.106980 2 H 0.398536 0.453133 -0.017633 -0.050334 0.001603 0.001570 3 H 0.391491 -0.017633 0.449737 -0.046115 -0.000935 0.002790 4 C 0.440196 -0.050334 -0.046115 5.373072 0.406212 0.488155 5 H -0.035704 0.001603 -0.000935 0.406212 0.440335 -0.032158 6 C -0.106980 0.001570 0.002790 0.488155 -0.032158 5.314953 7 H 0.002799 0.000033 -0.000049 -0.047171 -0.001123 0.392182 8 H 0.001446 0.001547 0.000028 -0.053301 0.001626 0.400476 9 C 0.060314 -0.010348 -0.011123 -0.070263 0.000084 -0.014423 10 H -0.006801 0.000384 0.000003 -0.000646 0.000595 0.000341 11 H -0.012471 0.000007 -0.002315 0.000564 0.000020 0.000066 12 C -0.084459 -0.002949 0.000231 -0.133795 0.000729 -0.053170 13 H -0.000989 0.000797 0.000057 0.000751 0.000016 0.000324 14 C -0.018383 0.000545 0.000084 -0.055462 0.000553 0.029891 15 H 0.000044 -0.000006 0.000000 0.000139 0.000004 -0.003682 16 H 0.000377 0.000004 -0.000002 -0.000720 0.000290 -0.004500 7 8 9 10 11 12 1 C 0.002799 0.001446 0.060314 -0.006801 -0.012471 -0.084459 2 H 0.000033 0.001547 -0.010348 0.000384 0.000007 -0.002949 3 H -0.000049 0.000028 -0.011123 0.000003 -0.002315 0.000231 4 C -0.047171 -0.053301 -0.070263 -0.000646 0.000564 -0.133795 5 H -0.001123 0.001626 0.000084 0.000595 0.000020 0.000729 6 C 0.392182 0.400476 -0.014423 0.000341 0.000066 -0.053170 7 H 0.454344 -0.019130 -0.000005 0.000000 0.000000 0.000372 8 H -0.019130 0.463633 0.000341 0.000005 -0.000004 -0.001863 9 C -0.000005 0.000341 5.379918 0.397386 0.391518 0.438575 10 H 0.000000 0.000005 0.397386 0.447842 -0.017697 -0.049716 11 H 0.000000 -0.000004 0.391518 -0.017697 0.452429 -0.047392 12 C 0.000372 -0.001863 0.438575 -0.049716 -0.047392 5.397462 13 H 0.000009 0.000468 -0.036491 0.001602 -0.000845 0.405871 14 C -0.002188 -0.006576 -0.105063 0.001388 0.002802 0.490467 15 H -0.000591 -0.000144 0.002820 0.000031 -0.000050 -0.048496 16 H -0.000042 0.000264 0.001174 0.001613 0.000027 -0.053432 13 14 15 16 1 C -0.000989 -0.018383 0.000044 0.000377 2 H 0.000797 0.000545 -0.000006 0.000004 3 H 0.000057 0.000084 0.000000 -0.000002 4 C 0.000751 -0.055462 0.000139 -0.000720 5 H 0.000016 0.000553 0.000004 0.000290 6 C 0.000324 0.029891 -0.003682 -0.004500 7 H 0.000009 -0.002188 -0.000591 -0.000042 8 H 0.000468 -0.006576 -0.000144 0.000264 9 C -0.036491 -0.105063 0.002820 0.001174 10 H 0.001602 0.001388 0.000031 0.001613 11 H -0.000845 0.002802 -0.000050 0.000027 12 C 0.405871 0.490467 -0.048496 -0.053432 13 H 0.440913 -0.032035 -0.001089 0.001644 14 C -0.032035 5.318511 0.393896 0.400806 15 H -0.001089 0.393896 0.458183 -0.019028 16 H 0.001644 0.400806 -0.019028 0.463325 Mulliken atomic charges: 1 1 C -0.439431 2 H 0.223110 3 H 0.233751 4 C -0.251281 5 H 0.217852 6 C -0.415835 7 H 0.220561 8 H 0.211184 9 C -0.424415 10 H 0.223669 11 H 0.233342 12 C -0.258437 13 H 0.218997 14 C -0.419236 15 H 0.217968 16 H 0.208199 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017430 4 C -0.033429 6 C 0.015910 9 C 0.032597 12 C -0.039440 14 C 0.006931 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.823241 2 H 0.362012 3 H 0.479881 4 C -0.486236 5 H 0.454804 6 C -0.857205 7 H 0.506682 8 H 0.356657 9 C -0.821840 10 H 0.383974 11 H 0.474074 12 C -0.459107 13 H 0.439080 14 C -0.868511 15 H 0.486613 16 H 0.372362 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018652 2 H 0.000000 3 H 0.000000 4 C -0.031432 5 H 0.000000 6 C 0.006134 7 H 0.000000 8 H 0.000000 9 C 0.036209 10 H 0.000000 11 H 0.000000 12 C -0.020027 13 H 0.000000 14 C -0.009536 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 565.0031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3528 Y= -0.2283 Z= -0.0158 Tot= 0.4205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7758 YY= -44.7861 ZZ= -35.2582 XY= 5.3014 XZ= 0.1075 YZ= -0.0294 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8309 YY= -5.1794 ZZ= 4.3484 XY= 5.3014 XZ= 0.1075 YZ= -0.0294 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2537 YYY= -0.1248 ZZZ= -0.0955 XYY= -0.3198 XXY= -0.6963 XXZ= -0.5345 XZZ= -0.1324 YZZ= 0.0970 YYZ= -0.6170 XYZ= 0.5218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.3883 YYYY= -372.2023 ZZZZ= -93.9951 XXXY= 22.9588 XXXZ= -3.3236 YYYX= 23.0559 YYYZ= 2.1907 ZZZX= 0.3618 ZZZY= -0.2236 XXYY= -118.1158 XXZZ= -71.2086 YYZZ= -71.6479 XXYZ= 0.4935 YYXZ= 1.8353 ZZXY= 1.9904 N-N= 2.313721261979D+02 E-N=-1.000886687201D+03 KE= 2.311259755611D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.060 7.030 70.044 4.421 -6.746 52.036 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 0.052629391 0.005729953 0.024272455 2 1 -0.003180364 0.004222905 -0.006773208 3 1 -0.006875615 0.001249734 -0.017190527 4 6 -0.032634203 -0.034202281 -0.082386845 5 1 0.001431564 0.000994168 0.000509462 6 6 0.021404992 0.054981359 0.021841495 7 1 -0.002245211 -0.004056197 -0.006118938 8 1 0.000761156 -0.003241383 -0.007320319 9 6 -0.033238124 -0.038742576 -0.032287650 10 1 -0.000944751 0.003409871 0.003768809 11 1 0.002941779 0.004083292 0.017820646 12 6 0.051070944 -0.004281434 0.089680921 13 1 -0.001282311 -0.000535068 -0.000024137 14 6 -0.056499395 0.014678564 -0.018016551 15 1 0.004574610 -0.001268710 0.007781727 16 1 0.002085536 -0.003022198 0.004442659 ------------------------------------------------------------------- Cartesian Forces: Max 0.089680921 RMS 0.027178067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026777451 RMS 0.004795461 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 --- -0.02463 0.00197 0.00342 0.00432 0.00750 Eigenvalues --- 0.00839 0.00875 0.00926 0.00995 0.01062 Eigenvalues --- 0.01073 0.01089 0.01206 0.01246 0.01405 Eigenvalues --- 0.01488 0.01817 0.01875 0.02228 0.02743 Eigenvalues --- 0.03424 0.03685 0.03949 0.04840 0.05842 Eigenvalues --- 0.06245 0.06482 0.07995 0.15800 0.21452 Eigenvalues --- 0.23320 0.25360 0.26238 0.26834 0.27612 Eigenvalues --- 0.28842 0.32089 0.32327 0.32869 0.33482 Eigenvalues --- 0.33849 0.40482 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R9 R25 1 0.30115 -0.26982 0.20292 0.18487 -0.16874 R24 R23 R27 D6 D98 1 -0.15585 -0.15497 -0.14986 -0.14869 -0.14829 RFO step: Lambda0=3.159666496D-03 Lambda=-4.25282766D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.01180932 RMS(Int)= 0.00038715 Iteration 2 RMS(Cart)= 0.00018275 RMS(Int)= 0.00032274 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00266 0.00000 0.00387 0.00353 2.02553 R2 2.02201 -0.00259 0.00000 -0.00063 -0.00057 2.02144 R3 2.64826 -0.01341 0.00000 -0.03364 -0.03382 2.61445 R4 4.15740 -0.00190 0.00000 0.03200 0.03283 4.19023 R5 5.03983 -0.00685 0.00000 -0.00713 -0.00695 5.03287 R6 4.38714 0.00674 0.00000 0.06473 0.06491 4.45204 R7 4.66972 0.00513 0.00000 0.06698 0.06699 4.73671 R8 5.21749 0.00588 0.00000 0.07247 0.07230 5.28979 R9 4.89938 -0.00717 0.00000 -0.00537 -0.00515 4.89423 R10 4.73608 0.00579 0.00000 0.05137 0.05120 4.78728 R11 4.39806 0.00685 0.00000 0.06609 0.06626 4.46431 R12 2.02201 0.00166 0.00000 0.00299 0.00299 2.02499 R13 2.64826 -0.02678 0.00000 -0.02327 -0.02237 2.62590 R14 4.84860 0.00376 0.00000 0.06106 0.06104 4.90964 R15 5.05850 0.00417 0.00000 0.04277 0.04246 5.10096 R16 4.69441 0.01504 0.00000 0.10780 0.10697 4.80139 R17 4.99482 -0.00097 0.00000 0.02053 0.02019 5.01501 R18 5.19882 0.00207 0.00000 0.03076 0.03038 5.22920 R19 2.02201 -0.00329 0.00000 -0.00010 -0.00019 2.02181 R20 2.02201 0.00235 0.00000 0.00358 0.00359 2.02560 R21 4.97441 -0.00112 0.00000 0.01811 0.01774 4.99215 R22 4.43850 0.00049 0.00000 -0.07619 -0.07539 4.36311 R23 4.76474 0.00553 0.00000 -0.01032 -0.01038 4.75436 R24 5.13595 -0.00472 0.00000 -0.07235 -0.07211 5.06383 R25 4.90532 0.00477 0.00000 -0.02130 -0.02133 4.88399 R26 5.03676 0.00244 0.00000 0.03376 0.03346 5.07022 R27 4.98630 -0.00411 0.00000 -0.06450 -0.06427 4.92203 R28 2.02201 0.00346 0.00000 0.00482 0.00465 2.02665 R29 2.02201 -0.00203 0.00000 -0.00055 -0.00055 2.02146 R30 2.64826 -0.01413 0.00000 -0.03519 -0.03547 2.61279 R31 2.02201 -0.00066 0.00000 0.00030 0.00021 2.02221 R32 2.64826 -0.02643 0.00000 -0.02397 -0.02313 2.62514 R33 2.02201 -0.00336 0.00000 -0.00079 -0.00083 2.02118 R34 2.02201 0.00242 0.00000 0.00429 0.00427 2.02628 A1 2.09440 -0.00563 0.00000 -0.01960 -0.01961 2.07478 A2 2.09440 0.00238 0.00000 0.00459 0.00450 2.09889 A3 2.12646 -0.00205 0.00000 -0.01684 -0.01709 2.10937 A4 1.52377 -0.00411 0.00000 -0.01804 -0.01797 1.50580 A5 0.98960 0.00084 0.00000 0.00057 0.00044 0.99004 A6 2.09440 0.00325 0.00000 0.01501 0.01489 2.10928 A7 1.29549 0.00337 0.00000 0.01665 0.01651 1.31201 A8 1.18554 0.00393 0.00000 0.01614 0.01587 1.20142 A9 2.04615 0.00096 0.00000 0.00265 0.00240 2.04856 A10 2.18463 -0.00060 0.00000 -0.00661 -0.00676 2.17787 A11 2.00733 0.00436 0.00000 0.01605 0.01593 2.02325 A12 1.54381 0.00433 0.00000 0.01716 0.01706 1.56087 A13 0.86772 -0.00449 0.00000 -0.02280 -0.02273 0.84500 A14 0.74916 -0.00049 0.00000 -0.00565 -0.00586 0.74329 A15 0.85888 -0.00137 0.00000 -0.00985 -0.01001 0.84887 A16 1.21041 -0.00191 0.00000 -0.01583 -0.01593 1.19448 A17 0.92691 -0.00386 0.00000 -0.01820 -0.01805 0.90886 A18 1.00200 -0.00431 0.00000 -0.02181 -0.02163 0.98037 A19 2.09440 -0.00055 0.00000 -0.00236 -0.00245 2.09194 A20 2.09440 0.00029 0.00000 0.00790 0.00709 2.10148 A21 1.82509 -0.00764 0.00000 -0.01652 -0.01651 1.80858 A22 2.04982 -0.00672 0.00000 -0.01803 -0.01800 2.03182 A23 2.09440 0.00027 0.00000 -0.00554 -0.00564 2.08875 A24 1.71014 0.00193 0.00000 0.01339 0.01323 1.72336 A25 1.30384 0.00140 0.00000 0.01590 0.01576 1.31959 A26 2.05392 -0.00191 0.00000 -0.00226 -0.00217 2.05175 A27 1.78432 0.00168 0.00000 0.01101 0.01095 1.79527 A28 1.38715 0.00135 0.00000 0.01237 0.01228 1.39942 A29 1.95692 -0.00566 0.00000 -0.04411 -0.04408 1.91285 A30 2.13247 -0.00426 0.00000 -0.04524 -0.04516 2.08730 A31 0.96909 -0.00808 0.00000 -0.01644 -0.01643 0.95265 A32 1.04258 -0.00575 0.00000 -0.01325 -0.01324 1.02935 A33 0.85491 -0.00334 0.00000 -0.01843 -0.01819 0.83672 A34 1.04395 -0.00560 0.00000 -0.01058 -0.01060 1.03335 A35 0.92686 -0.00445 0.00000 -0.00706 -0.00708 0.91978 A36 0.83920 -0.00480 0.00000 -0.01443 -0.01424 0.82495 A37 2.09440 0.00011 0.00000 0.01097 0.00966 2.10406 A38 2.09440 0.00562 0.00000 0.00339 0.00251 2.09690 A39 1.93150 0.00354 0.00000 0.04259 0.04249 1.97399 A40 2.09440 -0.00572 0.00000 -0.01436 -0.01484 2.07955 A41 2.14261 -0.00261 0.00000 0.02067 0.02019 2.16280 A42 1.40286 0.00278 0.00000 0.02048 0.02017 1.42303 A43 1.36051 0.00100 0.00000 0.02018 0.01990 1.38041 A44 1.38393 -0.00373 0.00000 -0.00063 -0.00076 1.38317 A45 2.02937 -0.00237 0.00000 0.00841 0.00810 2.03747 A46 0.85824 -0.00618 0.00000 -0.00261 -0.00281 0.85543 A47 0.82516 -0.00290 0.00000 0.00178 0.00161 0.82676 A48 0.71939 -0.00134 0.00000 0.00498 0.00477 0.72416 A49 0.76524 -0.00089 0.00000 -0.00720 -0.00741 0.75782 A50 0.85837 -0.00128 0.00000 -0.01002 -0.01019 0.84818 A51 2.23076 -0.00262 0.00000 -0.02075 -0.02107 2.20968 A52 1.28473 0.00312 0.00000 0.01564 0.01556 1.30028 A53 0.90346 -0.00360 0.00000 -0.01659 -0.01644 0.88702 A54 1.59985 -0.00421 0.00000 -0.01958 -0.01957 1.58028 A55 1.18073 0.00385 0.00000 0.01551 0.01525 1.19597 A56 1.92966 0.00447 0.00000 0.01740 0.01735 1.94700 A57 2.01845 0.00108 0.00000 0.00302 0.00283 2.02128 A58 2.09440 -0.00552 0.00000 -0.01865 -0.01868 2.07571 A59 2.09440 0.00198 0.00000 0.00326 0.00324 2.09763 A60 2.09440 0.00354 0.00000 0.01539 0.01528 2.10968 A61 0.98948 -0.00851 0.00000 -0.01811 -0.01804 0.97145 A62 1.08300 -0.00636 0.00000 -0.01652 -0.01644 1.06656 A63 1.97807 -0.00582 0.00000 -0.04420 -0.04410 1.93398 A64 0.88931 -0.00377 0.00000 -0.02112 -0.02082 0.86849 A65 1.08388 -0.00607 0.00000 -0.01322 -0.01322 1.07066 A66 0.97534 -0.00496 0.00000 -0.01060 -0.01061 0.96473 A67 1.20827 0.00070 0.00000 0.01038 0.01028 1.21855 A68 2.17913 -0.00463 0.00000 -0.04707 -0.04696 2.13217 A69 0.85730 -0.00503 0.00000 -0.01535 -0.01516 0.84214 A70 1.96914 -0.00268 0.00000 -0.00756 -0.00738 1.96175 A71 1.89671 -0.00791 0.00000 -0.01827 -0.01824 1.87847 A72 1.70871 0.00114 0.00000 0.00862 0.00859 1.71730 A73 2.14684 -0.00730 0.00000 -0.02170 -0.02165 2.12519 A74 1.30481 0.00093 0.00000 0.01019 0.01014 1.31495 A75 2.09440 -0.00150 0.00000 -0.00888 -0.00912 2.08528 A76 2.09440 0.00087 0.00000 0.01257 0.01182 2.10622 A77 2.09440 0.00063 0.00000 -0.00369 -0.00400 2.09040 A78 0.84420 -0.00625 0.00000 -0.00199 -0.00218 0.84202 A79 0.83710 -0.00301 0.00000 0.00078 0.00059 0.83769 A80 2.06529 -0.00249 0.00000 0.02525 0.02480 2.09009 A81 0.72364 -0.00144 0.00000 0.00427 0.00409 0.72773 A82 1.90996 0.00336 0.00000 0.04164 0.04158 1.95154 A83 1.33781 0.00297 0.00000 0.02528 0.02497 1.36278 A84 1.46880 -0.00419 0.00000 -0.00432 -0.00451 1.46430 A85 1.28213 0.00121 0.00000 0.02460 0.02438 1.30651 A86 2.13067 -0.00314 0.00000 0.00330 0.00296 2.13362 A87 2.09440 0.00075 0.00000 0.01327 0.01186 2.10625 A88 2.09440 0.00521 0.00000 0.00137 0.00066 2.09505 A89 2.09440 -0.00596 0.00000 -0.01464 -0.01512 2.07928 D1 -3.14159 -0.00039 0.00000 -0.00351 -0.00341 3.13818 D2 0.00000 -0.00672 0.00000 -0.05154 -0.05181 -0.05181 D3 -1.15612 -0.00424 0.00000 -0.00306 -0.00303 -1.15915 D4 -1.50851 -0.00307 0.00000 0.00001 -0.00005 -1.50856 D5 0.00000 0.00673 0.00000 0.01952 0.01975 0.01975 D6 -3.14159 0.00040 0.00000 -0.02851 -0.02866 3.11294 D7 1.98547 0.00288 0.00000 0.01997 0.02013 2.00560 D8 1.63308 0.00405 0.00000 0.02304 0.02311 1.65619 D9 -1.35977 -0.00131 0.00000 -0.01314 -0.01312 -1.37288 D10 1.78183 -0.00764 0.00000 -0.06118 -0.06152 1.72031 D11 0.62570 -0.00515 0.00000 -0.01270 -0.01273 0.61297 D12 0.27332 -0.00398 0.00000 -0.00962 -0.00976 0.26356 D13 -2.27808 0.00280 0.00000 0.00822 0.00806 -2.27002 D14 0.86352 -0.00353 0.00000 -0.03981 -0.04034 0.82318 D15 -0.29261 -0.00104 0.00000 0.00867 0.00844 -0.28417 D16 -0.64499 0.00012 0.00000 0.01174 0.01142 -0.63357 D17 -2.55838 -0.00262 0.00000 -0.01366 -0.01370 -2.57208 D18 -3.01961 -0.00460 0.00000 -0.01625 -0.01639 -3.03600 D19 -2.06309 -0.00460 0.00000 -0.03844 -0.03812 -2.10121 D20 -1.99970 0.00089 0.00000 0.00158 0.00142 -1.99828 D21 -2.46093 -0.00108 0.00000 -0.00101 -0.00128 -2.46220 D22 -1.50441 -0.00109 0.00000 -0.02320 -0.02301 -1.52742 D23 -2.97411 -0.00094 0.00000 -0.00360 -0.00357 -2.97768 D24 2.84785 -0.00291 0.00000 -0.00620 -0.00627 2.84158 D25 -2.47882 -0.00292 0.00000 -0.02838 -0.02800 -2.50681 D26 -2.08455 0.00173 0.00000 0.00080 0.00109 -2.08346 D27 -3.14159 0.00274 0.00000 -0.00872 -0.00861 3.13298 D28 0.00000 0.00781 0.00000 0.07009 0.07058 0.07058 D29 -1.55929 0.00823 0.00000 0.04519 0.04587 -1.51342 D30 0.00000 -0.00359 0.00000 -0.05676 -0.05692 -0.05692 D31 -3.14159 0.00148 0.00000 0.02206 0.02226 -3.11933 D32 1.58230 0.00190 0.00000 -0.00284 -0.00244 1.57986 D33 -1.99088 -0.00177 0.00000 -0.03506 -0.03592 -2.02680 D34 1.15072 0.00330 0.00000 0.04376 0.04327 1.19398 D35 -0.40858 0.00371 0.00000 0.01885 0.01856 -0.39002 D36 -1.57421 -0.00313 0.00000 -0.04797 -0.04814 -1.62234 D37 1.56739 0.00194 0.00000 0.03084 0.03105 1.59844 D38 0.00809 0.00236 0.00000 0.00594 0.00635 0.01444 D39 2.58497 -0.00007 0.00000 -0.00399 -0.00404 2.58093 D40 1.57599 -0.00123 0.00000 -0.00667 -0.00649 1.56949 D41 1.99039 -0.00275 0.00000 -0.01507 -0.01501 1.97538 D42 -1.48137 -0.00130 0.00000 -0.02358 -0.02339 -1.50476 D43 -2.49035 -0.00246 0.00000 -0.02625 -0.02584 -2.51619 D44 -2.07595 -0.00398 0.00000 -0.03465 -0.03436 -2.11031 D45 -1.96341 0.00044 0.00000 -0.00010 -0.00025 -1.96366 D46 -2.97240 -0.00072 0.00000 -0.00278 -0.00270 -2.97510 D47 -2.55800 -0.00224 0.00000 -0.01118 -0.01122 -2.56922 D48 -2.42723 -0.00159 0.00000 -0.00220 -0.00244 -2.42967 D49 2.84697 -0.00275 0.00000 -0.00488 -0.00489 2.84208 D50 -3.02182 -0.00427 0.00000 -0.01328 -0.01341 -3.03522 D51 -0.79260 -0.00341 0.00000 -0.01411 -0.01434 -0.80693 D52 2.47072 0.00043 0.00000 -0.00044 -0.00056 2.47016 D53 -2.49752 -0.00115 0.00000 0.00792 0.00783 -2.48970 D54 3.05014 0.00021 0.00000 -0.00204 -0.00215 3.04799 D55 1.91803 -0.00016 0.00000 -0.00542 -0.00556 1.91247 D56 -3.05021 -0.00173 0.00000 0.00294 0.00283 -3.04738 D57 2.49746 -0.00037 0.00000 -0.00702 -0.00715 2.49030 D58 -3.08690 -0.00146 0.00000 0.00575 0.00565 -3.08124 D59 -1.77195 -0.00304 0.00000 0.01411 0.01404 -1.75791 D60 -2.50747 -0.00168 0.00000 0.00414 0.00406 -2.50341 D61 2.53202 0.00550 0.00000 0.01601 0.01621 2.54823 D62 1.54193 0.00304 0.00000 0.00931 0.00956 1.55150 D63 1.94062 0.00595 0.00000 0.01403 0.01445 1.95507 D64 -1.55551 0.00220 0.00000 0.01109 0.01108 -1.54444 D65 -2.54560 -0.00026 0.00000 0.00438 0.00443 -2.54116 D66 -2.14691 0.00265 0.00000 0.00910 0.00932 -2.13759 D67 3.13337 0.00259 0.00000 0.00544 0.00566 3.13903 D68 2.14328 0.00013 0.00000 -0.00127 -0.00098 2.14230 D69 2.54197 0.00305 0.00000 0.00345 0.00391 2.54587 D70 -2.67249 0.00463 0.00000 0.00473 0.00494 -2.66755 D71 2.62061 0.00217 0.00000 -0.00198 -0.00170 2.61891 D72 3.01930 0.00508 0.00000 0.00275 0.00318 3.02248 D73 2.52007 0.00332 0.00000 0.00802 0.00848 2.52854 D74 3.01285 0.00495 0.00000 0.00594 0.00638 3.01923 D75 1.89536 0.00668 0.00000 0.01994 0.02036 1.91571 D76 -2.19861 0.00232 0.00000 0.00681 0.00699 -2.19162 D77 3.13178 0.00263 0.00000 0.00708 0.00731 3.13908 D78 -2.65862 0.00426 0.00000 0.00501 0.00521 -2.65342 D79 2.50707 0.00599 0.00000 0.01901 0.01919 2.52626 D80 -1.58690 0.00163 0.00000 0.00587 0.00583 -1.58107 D81 2.14963 0.00002 0.00000 -0.00066 -0.00030 2.14934 D82 2.64242 0.00165 0.00000 -0.00274 -0.00240 2.64002 D83 1.52492 0.00338 0.00000 0.01126 0.01158 1.53651 D84 -2.56904 -0.00098 0.00000 -0.00187 -0.00178 -2.57082 D85 -1.95040 0.00218 0.00000 -0.00358 -0.00339 -1.95380 D86 -1.01938 -0.00395 0.00000 0.00802 0.00759 -1.01179 D87 0.62630 -0.00550 0.00000 -0.01303 -0.01303 0.61327 D88 0.26822 -0.00419 0.00000 -0.01028 -0.01039 0.25783 D89 -1.31565 -0.00016 0.00000 -0.00526 -0.00540 -1.32105 D90 1.82594 -0.00763 0.00000 -0.05966 -0.06015 1.76579 D91 -1.19964 -0.00431 0.00000 -0.00191 -0.00186 -1.20150 D92 -1.55772 -0.00300 0.00000 0.00084 0.00077 -1.55695 D93 -3.14159 0.00103 0.00000 0.00585 0.00577 -3.13583 D94 0.00000 -0.00644 0.00000 -0.04855 -0.04899 -0.04899 D95 1.94195 0.00210 0.00000 0.01758 0.01780 1.95975 D96 1.58387 0.00341 0.00000 0.02033 0.02043 1.60430 D97 0.00000 0.00744 0.00000 0.02535 0.02542 0.02542 D98 -3.14159 -0.00003 0.00000 -0.02905 -0.02933 3.11226 D99 -0.42332 0.00417 0.00000 0.01935 0.01906 -0.40426 D100 -1.91501 -0.00147 0.00000 -0.03791 -0.03886 -1.95388 D101 1.22658 0.00317 0.00000 0.03990 0.03931 1.26589 D102 0.01799 0.00223 0.00000 0.00352 0.00408 0.02208 D103 -1.47370 -0.00341 0.00000 -0.05374 -0.05384 -1.52754 D104 1.66789 0.00122 0.00000 0.02407 0.02434 1.69223 D105 -1.64990 0.00866 0.00000 0.04515 0.04607 -1.60383 D106 -3.14159 0.00302 0.00000 -0.01211 -0.01185 3.12974 D107 0.00000 0.00766 0.00000 0.06570 0.06632 0.06632 D108 1.49170 0.00119 0.00000 -0.00925 -0.00885 1.48285 D109 0.00000 -0.00445 0.00000 -0.06651 -0.06677 -0.06676 D110 -3.14159 0.00019 0.00000 0.01130 0.01141 -3.13018 Item Value Threshold Converged? Maximum Force 0.026777 0.000450 NO RMS Force 0.004795 0.000300 NO Maximum Displacement 0.070482 0.001800 NO RMS Displacement 0.011862 0.001200 NO Predicted change in Energy=-1.690909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361551 0.199473 -0.542246 2 1 0 -1.283074 -0.330264 -0.404150 3 1 0 -0.372545 1.268936 -0.522700 4 6 0 0.814014 -0.493974 -0.768665 5 1 0 1.731143 0.042187 -0.908989 6 6 0 0.824051 -1.883464 -0.758372 7 1 0 1.730218 -2.422175 -0.940950 8 1 0 -0.091785 -2.427500 -0.639034 9 6 0 0.197225 0.390571 1.595041 10 1 0 1.160600 0.858754 1.541375 11 1 0 -0.675397 1.006969 1.648601 12 6 0 0.094561 -0.988058 1.617515 13 1 0 -0.872654 -1.443355 1.665831 14 6 0 1.227597 -1.784949 1.512811 15 1 0 1.149324 -2.851270 1.541038 16 1 0 2.199527 -1.333683 1.474657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071866 0.000000 3 H 1.069698 1.844060 0.000000 4 C 1.383506 2.134819 2.139223 0.000000 5 H 2.130401 3.078813 2.465691 1.071581 0.000000 6 C 2.406447 2.641568 3.380090 1.389564 2.133925 7 H 3.377499 3.707314 4.268588 2.141744 2.464569 8 H 2.642561 2.423374 3.708908 2.139111 3.081444 9 C 2.217373 2.589913 2.362412 2.598067 2.957101 10 H 2.663282 3.342211 2.603687 2.699311 2.645106 11 H 2.355921 2.524134 2.207917 3.211596 3.641910 12 C 2.506559 2.533318 3.145272 2.540785 3.181671 13 H 2.799235 2.385841 3.520838 3.110135 3.951746 14 C 3.269034 3.477689 4.003746 2.653827 3.075241 15 H 3.991222 4.006968 4.852958 3.317228 3.835785 16 H 3.602442 4.082313 4.168767 2.767173 2.791804 6 7 8 9 10 6 C 0.000000 7 H 1.069898 0.000000 8 H 1.071901 1.846855 0.000000 9 C 3.332071 4.085689 3.607789 0.000000 10 H 3.594699 4.153420 4.137888 1.072459 0.000000 11 H 4.049255 4.924610 4.167668 1.069712 1.845088 12 C 2.641732 3.358245 2.683046 1.382629 2.133765 13 H 2.991531 3.811605 2.625014 2.124368 3.073975 14 C 2.308858 2.584498 2.604626 2.408593 2.644707 15 H 2.515897 2.584923 2.544140 3.379193 3.710042 16 H 2.679666 2.690766 3.303670 2.645139 2.427056 11 12 13 14 15 11 H 0.000000 12 C 2.138676 0.000000 13 H 2.458312 1.070110 0.000000 14 C 3.381514 1.389162 2.133344 0.000000 15 H 4.269331 2.142413 2.467021 1.069562 0.000000 16 H 3.711347 2.137931 3.080077 1.072261 1.846728 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 0.092533 -1.578282 0.281338 2 1 0 0.014790 -1.468147 1.344693 3 1 0 -0.479326 -2.342189 -0.202064 4 6 0 0.940777 -0.760724 -0.444036 5 1 0 1.015875 -0.878457 -1.506479 6 6 0 1.653549 0.250798 0.188155 7 1 0 2.316129 0.879357 -0.369145 8 1 0 1.599977 0.362561 1.252867 9 6 0 -1.604595 -0.266470 -0.280489 10 1 0 -1.553028 -0.267418 -1.351707 11 1 0 -2.193416 -1.012869 0.209881 12 6 0 -0.936611 0.701262 0.446805 13 1 0 -0.991474 0.688359 1.515429 14 6 0 -0.145179 1.647576 -0.191864 15 1 0 0.362932 2.402787 0.369779 16 1 0 -0.095296 1.671061 -1.262707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4830312 4.0317811 2.5344150 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 231.7831587883 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) = -231.563955703 A.U. after 15 cycles Convg = 0.4244D-08 -V/T = 2.0014 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 0.037160910 0.008585842 0.022618008 2 1 -0.001913653 0.003857100 -0.006553776 3 1 -0.005220019 0.001507067 -0.015132781 4 6 -0.021876777 -0.021374510 -0.069459610 5 1 0.000808791 0.000670039 -0.000044799 6 6 0.018811456 0.034966796 0.024555616 7 1 -0.001625520 -0.003364415 -0.005876174 8 1 0.001493970 -0.002201221 -0.007005038 9 6 -0.025387265 -0.023946398 -0.028718311 10 1 -0.001890649 0.002343044 0.003801788 11 1 0.001790320 0.003056412 0.015591586 12 6 0.033593531 -0.004309505 0.075423903 13 1 -0.001600158 -0.001376526 0.001027773 14 6 -0.038324484 0.006236659 -0.022091422 15 1 0.003493839 -0.001483799 0.007630863 16 1 0.000685712 -0.003166585 0.004232374 ------------------------------------------------------------------- Cartesian Forces: Max 0.075423903 RMS 0.021209063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015391395 RMS 0.003318951 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 --- -0.02438 0.00180 0.00342 0.00432 0.00750 Eigenvalues --- 0.00839 0.00875 0.00926 0.00993 0.01048 Eigenvalues --- 0.01070 0.01086 0.01205 0.01249 0.01401 Eigenvalues --- 0.01486 0.01815 0.01875 0.02226 0.02698 Eigenvalues --- 0.03421 0.03683 0.03945 0.04834 0.05838 Eigenvalues --- 0.06240 0.06472 0.07986 0.15780 0.21446 Eigenvalues --- 0.23309 0.25354 0.26241 0.26830 0.27599 Eigenvalues --- 0.28895 0.32087 0.32319 0.32867 0.33488 Eigenvalues --- 0.33859 0.40482 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R9 R25 1 0.30176 -0.27110 0.20301 0.18513 -0.17108 R23 R24 R27 D6 D98 1 -0.15808 -0.15604 -0.15048 -0.14845 -0.14797 RFO step: Lambda0=1.283038026D-03 Lambda=-3.27911771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.01227822 RMS(Int)= 0.00036731 Iteration 2 RMS(Cart)= 0.00017565 RMS(Int)= 0.00031865 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00031865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02553 0.00163 0.00000 0.00235 0.00204 2.02757 R2 2.02144 -0.00135 0.00000 0.00033 0.00042 2.02186 R3 2.61445 -0.00707 0.00000 -0.01814 -0.01806 2.59638 R4 4.19023 -0.00160 0.00000 0.00758 0.00829 4.19852 R5 5.03287 -0.00531 0.00000 -0.02484 -0.02476 5.00811 R6 4.45204 0.00531 0.00000 0.05773 0.05780 4.50985 R7 4.73671 0.00518 0.00000 0.06573 0.06572 4.80243 R8 5.28979 0.00596 0.00000 0.08212 0.08193 5.37171 R9 4.89423 -0.00522 0.00000 -0.01960 -0.01950 4.87473 R10 4.78728 0.00504 0.00000 0.05197 0.05193 4.83920 R11 4.46431 0.00533 0.00000 0.05904 0.05908 4.52339 R12 2.02499 0.00103 0.00000 0.00222 0.00222 2.02722 R13 2.62590 -0.01539 0.00000 -0.01022 -0.00927 2.61663 R14 4.90964 0.00414 0.00000 0.05625 0.05623 4.96587 R15 5.10096 0.00363 0.00000 0.03859 0.03838 5.13934 R16 4.80139 0.01231 0.00000 0.11556 0.11487 4.91625 R17 5.01501 0.00093 0.00000 0.02570 0.02534 5.04034 R18 5.22920 0.00225 0.00000 0.03115 0.03088 5.26008 R19 2.02181 -0.00170 0.00000 0.00083 0.00077 2.02258 R20 2.02560 0.00141 0.00000 0.00225 0.00222 2.02782 R21 4.99215 0.00083 0.00000 0.02309 0.02265 5.01480 R22 4.36311 -0.00067 0.00000 -0.07680 -0.07624 4.28687 R23 4.75436 0.00361 0.00000 -0.00883 -0.00882 4.74553 R24 5.06383 -0.00430 0.00000 -0.07450 -0.07439 4.98944 R25 4.88399 0.00287 0.00000 -0.02198 -0.02198 4.86201 R26 5.07022 0.00264 0.00000 0.03550 0.03531 5.10553 R27 4.92203 -0.00370 0.00000 -0.06467 -0.06453 4.85750 R28 2.02665 0.00211 0.00000 0.00296 0.00285 2.02950 R29 2.02146 -0.00109 0.00000 0.00027 0.00031 2.02177 R30 2.61279 -0.00753 0.00000 -0.01899 -0.01894 2.59385 R31 2.02221 -0.00041 0.00000 0.00097 0.00092 2.02313 R32 2.62514 -0.01520 0.00000 -0.01112 -0.01027 2.61486 R33 2.02118 -0.00175 0.00000 0.00036 0.00036 2.02154 R34 2.02628 0.00148 0.00000 0.00274 0.00268 2.02896 A1 2.07478 -0.00361 0.00000 -0.01477 -0.01480 2.05998 A2 2.09889 0.00110 0.00000 0.00200 0.00178 2.10067 A3 2.10937 -0.00139 0.00000 -0.01104 -0.01131 2.09806 A4 1.50580 -0.00264 0.00000 -0.01484 -0.01477 1.49103 A5 0.99004 0.00053 0.00000 0.00232 0.00222 0.99227 A6 2.10928 0.00240 0.00000 0.01191 0.01135 2.12063 A7 1.31201 0.00282 0.00000 0.02266 0.02255 1.33456 A8 1.20142 0.00312 0.00000 0.02585 0.02558 1.22700 A9 2.04856 0.00144 0.00000 0.01527 0.01498 2.06354 A10 2.17787 0.00017 0.00000 0.00553 0.00535 2.18322 A11 2.02325 0.00342 0.00000 0.02158 0.02143 2.04469 A12 1.56087 0.00294 0.00000 0.01884 0.01873 1.57960 A13 0.84500 -0.00297 0.00000 -0.01916 -0.01919 0.82581 A14 0.74329 -0.00028 0.00000 -0.00277 -0.00300 0.74030 A15 0.84887 -0.00076 0.00000 -0.00530 -0.00550 0.84337 A16 1.19448 -0.00132 0.00000 -0.01230 -0.01244 1.18204 A17 0.90886 -0.00229 0.00000 -0.01416 -0.01412 0.89474 A18 0.98037 -0.00276 0.00000 -0.01934 -0.01921 0.96117 A19 2.09194 -0.00060 0.00000 -0.00321 -0.00325 2.08869 A20 2.10148 0.00039 0.00000 0.00549 0.00430 2.10578 A21 1.80858 -0.00515 0.00000 -0.02009 -0.02007 1.78851 A22 2.03182 -0.00475 0.00000 -0.02265 -0.02263 2.00919 A23 2.08875 -0.00002 0.00000 -0.00445 -0.00442 2.08433 A24 1.72336 0.00156 0.00000 0.01632 0.01618 1.73954 A25 1.31959 0.00135 0.00000 0.01902 0.01887 1.33847 A26 2.05175 -0.00095 0.00000 0.00301 0.00303 2.05479 A27 1.79527 0.00141 0.00000 0.01460 0.01450 1.80977 A28 1.39942 0.00129 0.00000 0.01636 0.01624 1.41566 A29 1.91285 -0.00428 0.00000 -0.04296 -0.04289 1.86996 A30 2.08730 -0.00355 0.00000 -0.04406 -0.04397 2.04333 A31 0.95265 -0.00473 0.00000 -0.01144 -0.01151 0.94114 A32 1.02935 -0.00330 0.00000 -0.00895 -0.00902 1.02033 A33 0.83672 -0.00221 0.00000 -0.01551 -0.01534 0.82138 A34 1.03335 -0.00323 0.00000 -0.00663 -0.00673 1.02662 A35 0.91978 -0.00241 0.00000 -0.00302 -0.00313 0.91665 A36 0.82495 -0.00310 0.00000 -0.01302 -0.01289 0.81206 A37 2.10406 0.00028 0.00000 0.00660 0.00514 2.10920 A38 2.09690 0.00306 0.00000 0.00060 -0.00026 2.09664 A39 1.97399 0.00330 0.00000 0.04348 0.04329 2.01728 A40 2.07955 -0.00366 0.00000 -0.01274 -0.01328 2.06627 A41 2.16280 -0.00114 0.00000 0.02218 0.02183 2.18463 A42 1.42303 0.00194 0.00000 0.02109 0.02090 1.44394 A43 1.38041 0.00103 0.00000 0.02045 0.02029 1.40070 A44 1.38317 -0.00235 0.00000 0.00029 0.00025 1.38342 A45 2.03747 -0.00151 0.00000 0.00898 0.00878 2.04625 A46 0.85543 -0.00364 0.00000 -0.00186 -0.00209 0.85334 A47 0.82676 -0.00169 0.00000 0.00297 0.00280 0.82956 A48 0.72416 -0.00072 0.00000 0.00526 0.00504 0.72919 A49 0.75782 -0.00055 0.00000 -0.00441 -0.00465 0.75317 A50 0.84818 -0.00075 0.00000 -0.00614 -0.00636 0.84182 A51 2.20968 -0.00194 0.00000 -0.01653 -0.01687 2.19281 A52 1.30028 0.00268 0.00000 0.02152 0.02149 1.32177 A53 0.88702 -0.00208 0.00000 -0.01231 -0.01227 0.87475 A54 1.58028 -0.00281 0.00000 -0.01768 -0.01768 1.56259 A55 1.19597 0.00309 0.00000 0.02524 0.02499 1.22096 A56 1.94700 0.00360 0.00000 0.02435 0.02427 1.97128 A57 2.02128 0.00155 0.00000 0.01560 0.01538 2.03666 A58 2.07571 -0.00353 0.00000 -0.01455 -0.01456 2.06115 A59 2.09763 0.00085 0.00000 0.00213 0.00201 2.09964 A60 2.10968 0.00258 0.00000 0.01174 0.01114 2.12082 A61 0.97145 -0.00503 0.00000 -0.01328 -0.01327 0.95818 A62 1.06656 -0.00377 0.00000 -0.01253 -0.01253 1.05403 A63 1.93398 -0.00440 0.00000 -0.04344 -0.04326 1.89072 A64 0.86849 -0.00255 0.00000 -0.01904 -0.01879 0.84970 A65 1.07066 -0.00363 0.00000 -0.01015 -0.01020 1.06046 A66 0.96473 -0.00287 0.00000 -0.00755 -0.00762 0.95711 A67 1.21855 0.00085 0.00000 0.01639 0.01628 1.23483 A68 2.13217 -0.00388 0.00000 -0.04672 -0.04657 2.08560 A69 0.84214 -0.00329 0.00000 -0.01421 -0.01407 0.82806 A70 1.96175 -0.00147 0.00000 -0.00014 -0.00005 1.96170 A71 1.87847 -0.00544 0.00000 -0.02373 -0.02368 1.85479 A72 1.71730 0.00109 0.00000 0.01379 0.01372 1.73102 A73 2.12519 -0.00531 0.00000 -0.02843 -0.02837 2.09682 A74 1.31495 0.00108 0.00000 0.01567 0.01559 1.33054 A75 2.08528 -0.00147 0.00000 -0.00897 -0.00911 2.07617 A76 2.10622 0.00091 0.00000 0.00984 0.00859 2.11481 A77 2.09040 0.00026 0.00000 -0.00363 -0.00373 2.08666 A78 0.84202 -0.00365 0.00000 -0.00086 -0.00107 0.84095 A79 0.83769 -0.00180 0.00000 0.00164 0.00145 0.83914 A80 2.09009 -0.00092 0.00000 0.02796 0.02767 2.11776 A81 0.72773 -0.00080 0.00000 0.00455 0.00437 0.73210 A82 1.95154 0.00319 0.00000 0.04278 0.04265 1.99420 A83 1.36278 0.00220 0.00000 0.02693 0.02676 1.38954 A84 1.46430 -0.00277 0.00000 -0.00445 -0.00458 1.45972 A85 1.30651 0.00132 0.00000 0.02609 0.02602 1.33254 A86 2.13362 -0.00215 0.00000 0.00264 0.00238 2.13600 A87 2.10625 0.00068 0.00000 0.00795 0.00631 2.11256 A88 2.09505 0.00282 0.00000 -0.00058 -0.00123 2.09382 A89 2.07928 -0.00381 0.00000 -0.01280 -0.01332 2.06596 D1 3.13818 -0.00062 0.00000 -0.01112 -0.01102 3.12717 D2 -0.05181 -0.00611 0.00000 -0.06340 -0.06353 -0.11534 D3 -1.15915 -0.00294 0.00000 -0.00907 -0.00902 -1.16817 D4 -1.50856 -0.00219 0.00000 -0.00581 -0.00589 -1.51445 D5 0.01975 0.00550 0.00000 0.03318 0.03342 0.05316 D6 3.11294 0.00001 0.00000 -0.01911 -0.01910 3.09384 D7 2.00560 0.00318 0.00000 0.03522 0.03541 2.04101 D8 1.65619 0.00393 0.00000 0.03848 0.03854 1.69473 D9 -1.37288 -0.00103 0.00000 -0.01435 -0.01441 -1.38730 D10 1.72031 -0.00652 0.00000 -0.06664 -0.06693 1.65338 D11 0.61297 -0.00335 0.00000 -0.01231 -0.01242 0.60055 D12 0.26356 -0.00260 0.00000 -0.00905 -0.00929 0.25427 D13 -2.27002 0.00175 0.00000 0.00529 0.00510 -2.26492 D14 0.82318 -0.00374 0.00000 -0.04700 -0.04742 0.77575 D15 -0.28417 -0.00057 0.00000 0.00733 0.00709 -0.27708 D16 -0.63357 0.00018 0.00000 0.01059 0.01022 -0.62335 D17 -2.57208 -0.00184 0.00000 -0.00962 -0.00981 -2.58188 D18 -3.03600 -0.00293 0.00000 -0.01070 -0.01097 -3.04697 D19 -2.10121 -0.00357 0.00000 -0.03195 -0.03191 -2.13312 D20 -1.99828 0.00046 0.00000 0.00166 0.00144 -1.99684 D21 -2.46220 -0.00063 0.00000 0.00057 0.00028 -2.46192 D22 -1.52742 -0.00127 0.00000 -0.02068 -0.02066 -1.54808 D23 -2.97768 -0.00065 0.00000 -0.00398 -0.00397 -2.98165 D24 2.84158 -0.00174 0.00000 -0.00506 -0.00513 2.83645 D25 -2.50681 -0.00238 0.00000 -0.02631 -0.02607 -2.53289 D26 -2.08346 0.00091 0.00000 -0.00297 -0.00265 -2.08611 D27 3.13298 0.00204 0.00000 -0.00371 -0.00360 3.12939 D28 0.07058 0.00700 0.00000 0.07883 0.07912 0.14969 D29 -1.51342 0.00664 0.00000 0.05272 0.05327 -1.46015 D30 -0.05692 -0.00346 0.00000 -0.05586 -0.05596 -0.11288 D31 -3.11933 0.00150 0.00000 0.02667 0.02676 -3.09257 D32 1.57986 0.00114 0.00000 0.00056 0.00091 1.58077 D33 -2.02680 -0.00220 0.00000 -0.04144 -0.04206 -2.06886 D34 1.19398 0.00276 0.00000 0.04109 0.04065 1.23463 D35 -0.39002 0.00240 0.00000 0.01498 0.01480 -0.37521 D36 -1.62234 -0.00317 0.00000 -0.05276 -0.05276 -1.67510 D37 1.59844 0.00179 0.00000 0.02978 0.02995 1.62839 D38 0.01444 0.00143 0.00000 0.00367 0.00411 0.01855 D39 2.58093 -0.00028 0.00000 -0.00596 -0.00602 2.57491 D40 1.56949 -0.00092 0.00000 -0.00885 -0.00869 1.56081 D41 1.97538 -0.00192 0.00000 -0.01178 -0.01185 1.96353 D42 -1.50476 -0.00136 0.00000 -0.02133 -0.02128 -1.52604 D43 -2.51619 -0.00200 0.00000 -0.02422 -0.02395 -2.54014 D44 -2.11031 -0.00300 0.00000 -0.02715 -0.02711 -2.13742 D45 -1.96366 0.00019 0.00000 0.00021 0.00002 -1.96364 D46 -2.97510 -0.00045 0.00000 -0.00268 -0.00264 -2.97775 D47 -2.56922 -0.00145 0.00000 -0.00561 -0.00581 -2.57503 D48 -2.42967 -0.00091 0.00000 -0.00019 -0.00044 -2.43010 D49 2.84208 -0.00155 0.00000 -0.00308 -0.00310 2.83898 D50 -3.03522 -0.00255 0.00000 -0.00601 -0.00627 -3.04149 D51 -0.80693 -0.00212 0.00000 -0.00963 -0.00992 -0.81685 D52 2.47016 -0.00008 0.00000 -0.00351 -0.00359 2.46657 D53 -2.48970 -0.00042 0.00000 0.00790 0.00784 -2.48186 D54 3.04799 -0.00005 0.00000 -0.00237 -0.00242 3.04557 D55 1.91247 -0.00088 0.00000 -0.01099 -0.01111 1.90137 D56 -3.04738 -0.00121 0.00000 0.00042 0.00032 -3.04707 D57 2.49030 -0.00085 0.00000 -0.00985 -0.00994 2.48036 D58 -3.08124 -0.00090 0.00000 0.00404 0.00395 -3.07730 D59 -1.75791 -0.00124 0.00000 0.01545 0.01537 -1.74255 D60 -2.50341 -0.00087 0.00000 0.00518 0.00511 -2.49830 D61 2.54823 0.00394 0.00000 0.01760 0.01781 2.56604 D62 1.55150 0.00240 0.00000 0.01147 0.01174 1.56324 D63 1.95507 0.00432 0.00000 0.01518 0.01563 1.97070 D64 -1.54444 0.00157 0.00000 0.01161 0.01161 -1.53283 D65 -2.54116 0.00003 0.00000 0.00547 0.00553 -2.53563 D66 -2.13759 0.00196 0.00000 0.00919 0.00943 -2.12817 D67 3.13903 0.00160 0.00000 0.00396 0.00415 -3.14000 D68 2.14230 0.00006 0.00000 -0.00217 -0.00192 2.14038 D69 2.54587 0.00199 0.00000 0.00154 0.00197 2.54785 D70 -2.66755 0.00266 0.00000 0.00204 0.00223 -2.66531 D71 2.61891 0.00113 0.00000 -0.00409 -0.00384 2.61507 D72 3.02248 0.00305 0.00000 -0.00038 0.00006 3.02254 D73 2.52854 0.00230 0.00000 0.00666 0.00711 2.53565 D74 3.01923 0.00311 0.00000 0.00357 0.00401 3.02324 D75 1.91571 0.00499 0.00000 0.02214 0.02256 1.93828 D76 -2.19162 0.00169 0.00000 0.00933 0.00954 -2.18207 D77 3.13908 0.00168 0.00000 0.00533 0.00551 -3.13859 D78 -2.65342 0.00249 0.00000 0.00224 0.00241 -2.65101 D79 2.52626 0.00437 0.00000 0.02081 0.02096 2.54722 D80 -1.58107 0.00108 0.00000 0.00800 0.00794 -1.57313 D81 2.14934 0.00004 0.00000 -0.00188 -0.00155 2.14779 D82 2.64002 0.00085 0.00000 -0.00497 -0.00465 2.63537 D83 1.53651 0.00272 0.00000 0.01360 0.01391 1.55041 D84 -2.57082 -0.00057 0.00000 0.00080 0.00088 -2.56994 D85 -1.95380 0.00108 0.00000 -0.00608 -0.00590 -1.95969 D86 -1.01179 -0.00216 0.00000 0.01080 0.01038 -1.00141 D87 0.61327 -0.00356 0.00000 -0.01195 -0.01200 0.60127 D88 0.25783 -0.00272 0.00000 -0.00868 -0.00889 0.24894 D89 -1.32105 -0.00019 0.00000 -0.00735 -0.00758 -1.32864 D90 1.76579 -0.00656 0.00000 -0.06583 -0.06629 1.69949 D91 -1.20150 -0.00293 0.00000 -0.00746 -0.00738 -1.20888 D92 -1.55695 -0.00210 0.00000 -0.00418 -0.00427 -1.56122 D93 -3.13583 0.00044 0.00000 -0.00286 -0.00297 -3.13879 D94 -0.04899 -0.00593 0.00000 -0.06134 -0.06168 -0.11066 D95 1.95975 0.00272 0.00000 0.03412 0.03438 1.99413 D96 1.60430 0.00355 0.00000 0.03740 0.03749 1.64179 D97 0.02542 0.00609 0.00000 0.03872 0.03879 0.06422 D98 3.11226 -0.00028 0.00000 -0.01976 -0.01992 3.09235 D99 -0.40426 0.00268 0.00000 0.01469 0.01453 -0.38974 D100 -1.95388 -0.00215 0.00000 -0.04643 -0.04711 -2.00099 D101 1.26589 0.00252 0.00000 0.03546 0.03496 1.30085 D102 0.02208 0.00132 0.00000 0.00063 0.00125 0.02333 D103 -1.52754 -0.00350 0.00000 -0.06049 -0.06039 -1.58792 D104 1.69223 0.00117 0.00000 0.02140 0.02168 1.71391 D105 -1.60383 0.00704 0.00000 0.05481 0.05559 -1.54824 D106 3.12974 0.00221 0.00000 -0.00632 -0.00605 3.12369 D107 0.06632 0.00688 0.00000 0.07558 0.07602 0.14234 D108 1.48285 0.00060 0.00000 -0.00401 -0.00363 1.47922 D109 -0.06676 -0.00423 0.00000 -0.06513 -0.06527 -0.13204 D110 -3.13018 0.00044 0.00000 0.01676 0.01680 -3.11338 Item Value Threshold Converged? Maximum Force 0.015391 0.000450 NO RMS Force 0.003319 0.000300 NO Maximum Displacement 0.076495 0.001800 NO RMS Displacement 0.012297 0.001200 NO Predicted change in Energy=-1.423761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345173 0.203461 -0.549488 2 1 0 -1.270922 -0.320736 -0.410147 3 1 0 -0.368079 1.273137 -0.548903 4 6 0 0.814646 -0.489685 -0.798682 5 1 0 1.731642 0.046216 -0.949469 6 6 0 0.836944 -1.872905 -0.739655 7 1 0 1.735970 -2.416523 -0.944075 8 1 0 -0.078757 -2.422362 -0.634398 9 6 0 0.185912 0.377851 1.600805 10 1 0 1.146432 0.854663 1.542042 11 1 0 -0.681565 0.999634 1.675006 12 6 0 0.094020 -0.990781 1.650352 13 1 0 -0.874520 -1.443553 1.706049 14 6 0 1.213151 -1.789773 1.495900 15 1 0 1.141778 -2.855714 1.551071 16 1 0 2.189776 -1.344732 1.465353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072944 0.000000 3 H 1.069922 1.837066 0.000000 4 C 1.373946 2.128167 2.137468 0.000000 5 H 2.120818 3.072606 2.464674 1.072757 0.000000 6 C 2.396844 2.638353 3.374322 1.384658 2.127799 7 H 3.369149 3.703890 4.265768 2.140720 2.462749 8 H 2.640669 2.426598 3.707793 2.135509 3.077448 9 C 2.221761 2.579596 2.393677 2.627825 3.000527 10 H 2.650179 3.322079 2.615515 2.719622 2.683968 11 H 2.386509 2.537436 2.262487 3.252054 3.690589 12 C 2.541338 2.560797 3.189919 2.601570 3.242875 13 H 2.842588 2.428196 3.566749 3.168094 4.007900 14 C 3.253454 3.458569 4.007858 2.667235 3.101535 15 H 3.997739 4.011684 4.872061 3.350589 3.875801 16 H 3.589213 4.067247 4.177689 2.783513 2.824179 6 7 8 9 10 6 C 0.000000 7 H 1.070306 0.000000 8 H 1.073075 1.840969 0.000000 9 C 3.311722 4.085049 3.592683 0.000000 10 H 3.569532 4.150782 4.120300 1.073966 0.000000 11 H 4.048203 4.937023 4.172144 1.069877 1.838551 12 C 2.653717 3.385232 2.701732 1.372608 2.127197 13 H 3.015779 3.845060 2.658758 2.110238 3.064791 14 C 2.268513 2.572865 2.570479 2.401004 2.645680 15 H 2.511228 2.602250 2.540427 3.372254 3.710391 16 H 2.640300 2.675821 3.273604 2.645961 2.435526 11 12 13 14 15 11 H 0.000000 12 C 2.136327 0.000000 13 H 2.450991 1.070595 0.000000 14 C 3.376807 1.383727 2.126594 0.000000 15 H 4.266574 2.141409 2.466511 1.069751 0.000000 16 H 3.712763 2.133472 3.075323 1.073682 1.840847 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 0.457805 -1.511297 0.286092 2 1 0 0.333934 -1.419093 1.347866 3 1 0 0.101838 -2.402982 -0.186052 4 6 0 1.125503 -0.541470 -0.421963 5 1 0 1.254565 -0.651324 -1.481247 6 6 0 1.529062 0.630870 0.194510 7 1 0 2.059142 1.383630 -0.351313 8 1 0 1.446899 0.735402 1.259316 9 6 0 -1.497476 -0.624808 -0.285953 10 1 0 -1.426489 -0.633022 -1.357539 11 1 0 -1.926805 -1.477429 0.197110 12 6 0 -1.110497 0.483561 0.425256 13 1 0 -1.187982 0.467403 1.492921 14 6 0 -0.503213 1.558922 -0.198847 15 1 0 -0.217158 2.428453 0.354738 16 1 0 -0.445050 1.594300 -1.270368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5158043 3.9987413 2.5204790 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 231.7785664646 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) = -231.578182306 A.U. after 14 cycles Convg = 0.5401D-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 0.026886352 0.009557564 0.020363885 2 1 -0.001079956 0.003420910 -0.005921280 3 1 -0.003787118 0.001316895 -0.013198417 4 6 -0.014899371 -0.013155510 -0.056444087 5 1 0.000367241 0.000385680 -0.000665979 6 6 0.016280157 0.022313457 0.025779981 7 1 -0.001285185 -0.002626527 -0.005300850 8 1 0.001835489 -0.001479487 -0.006436487 9 6 -0.019475059 -0.014871273 -0.025150434 10 1 -0.002339060 0.001525860 0.003430974 11 1 0.001095346 0.002011026 0.013453097 12 6 0.021807617 -0.003509590 0.061354504 13 1 -0.001565425 -0.001987113 0.002083784 14 6 -0.026298568 0.001499833 -0.024246948 15 1 0.002631884 -0.001335840 0.007080233 16 1 -0.000174343 -0.003065884 0.003818021 ------------------------------------------------------------------- Cartesian Forces: Max 0.061354504 RMS 0.016848853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009884968 RMS 0.002412580 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 --- -0.02439 0.00216 0.00341 0.00432 0.00750 Eigenvalues --- 0.00839 0.00874 0.00946 0.00987 0.01026 Eigenvalues --- 0.01069 0.01084 0.01204 0.01266 0.01397 Eigenvalues --- 0.01483 0.01812 0.01872 0.02220 0.02653 Eigenvalues --- 0.03411 0.03675 0.03932 0.04818 0.05826 Eigenvalues --- 0.06223 0.06441 0.07935 0.15744 0.21428 Eigenvalues --- 0.23275 0.25330 0.26216 0.26805 0.27533 Eigenvalues --- 0.28877 0.32066 0.32283 0.32850 0.33472 Eigenvalues --- 0.33837 0.40482 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R9 R25 1 0.30359 -0.27210 0.20332 0.18574 -0.17246 R23 R24 R27 R11 D6 1 -0.16017 -0.15554 -0.15028 0.14982 -0.14810 RFO step: Lambda0=3.592138326D-04 Lambda=-2.61915817D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.01282837 RMS(Int)= 0.00036433 Iteration 2 RMS(Cart)= 0.00018025 RMS(Int)= 0.00031778 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02757 0.00101 0.00000 0.00157 0.00133 2.02890 R2 2.02186 -0.00069 0.00000 0.00083 0.00098 2.02284 R3 2.59638 -0.00343 0.00000 -0.00611 -0.00584 2.59054 R4 4.19852 -0.00143 0.00000 -0.01597 -0.01547 4.18305 R5 5.00811 -0.00420 0.00000 -0.04286 -0.04291 4.96520 R6 4.50985 0.00413 0.00000 0.04949 0.04948 4.55932 R7 4.80243 0.00464 0.00000 0.06007 0.06007 4.86250 R8 5.37171 0.00561 0.00000 0.08864 0.08842 5.46013 R9 4.87473 -0.00387 0.00000 -0.03437 -0.03442 4.84031 R10 4.83920 0.00420 0.00000 0.04905 0.04913 4.88834 R11 4.52339 0.00412 0.00000 0.05078 0.05071 4.57411 R12 2.02722 0.00060 0.00000 0.00160 0.00160 2.02882 R13 2.61663 -0.00839 0.00000 -0.00286 -0.00197 2.61465 R14 4.96587 0.00378 0.00000 0.04714 0.04712 5.01299 R15 5.13934 0.00293 0.00000 0.03035 0.03027 5.16961 R16 4.91625 0.00988 0.00000 0.11556 0.11506 5.03131 R17 5.04034 0.00156 0.00000 0.02512 0.02478 5.06513 R18 5.26008 0.00209 0.00000 0.02790 0.02772 5.28780 R19 2.02258 -0.00072 0.00000 0.00160 0.00155 2.02414 R20 2.02782 0.00081 0.00000 0.00129 0.00125 2.02906 R21 5.01480 0.00148 0.00000 0.02320 0.02277 5.03757 R22 4.28687 -0.00162 0.00000 -0.07652 -0.07618 4.21069 R23 4.74553 0.00216 0.00000 -0.00892 -0.00886 4.73667 R24 4.98944 -0.00393 0.00000 -0.07490 -0.07490 4.91455 R25 4.86201 0.00142 0.00000 -0.02362 -0.02358 4.83843 R26 5.10553 0.00250 0.00000 0.03462 0.03457 5.14010 R27 4.85750 -0.00333 0.00000 -0.06311 -0.06308 4.79442 R28 2.02950 0.00122 0.00000 0.00176 0.00173 2.03123 R29 2.02177 -0.00055 0.00000 0.00080 0.00091 2.02269 R30 2.59385 -0.00367 0.00000 -0.00632 -0.00597 2.58789 R31 2.02313 -0.00021 0.00000 0.00140 0.00142 2.02455 R32 2.61486 -0.00821 0.00000 -0.00344 -0.00265 2.61221 R33 2.02154 -0.00075 0.00000 0.00137 0.00138 2.02292 R34 2.02896 0.00086 0.00000 0.00158 0.00152 2.03048 A1 2.05998 -0.00227 0.00000 -0.01072 -0.01089 2.04909 A2 2.10067 0.00040 0.00000 -0.00017 -0.00053 2.10014 A3 2.09806 -0.00092 0.00000 -0.00599 -0.00622 2.09184 A4 1.49103 -0.00171 0.00000 -0.01267 -0.01256 1.47847 A5 0.99227 0.00036 0.00000 0.00401 0.00397 0.99624 A6 2.12063 0.00158 0.00000 0.00744 0.00641 2.12704 A7 1.33456 0.00235 0.00000 0.02773 0.02771 1.36227 A8 1.22700 0.00258 0.00000 0.03468 0.03450 1.26150 A9 2.06354 0.00161 0.00000 0.02629 0.02605 2.08959 A10 2.18322 0.00063 0.00000 0.01649 0.01634 2.19956 A11 2.04469 0.00264 0.00000 0.02553 0.02532 2.07001 A12 1.57960 0.00202 0.00000 0.01934 0.01921 1.59881 A13 0.82581 -0.00198 0.00000 -0.01623 -0.01635 0.80946 A14 0.74030 -0.00015 0.00000 0.00002 -0.00023 0.74007 A15 0.84337 -0.00039 0.00000 -0.00128 -0.00151 0.84186 A16 1.18204 -0.00092 0.00000 -0.00903 -0.00919 1.17285 A17 0.89474 -0.00138 0.00000 -0.01088 -0.01094 0.88379 A18 0.96117 -0.00181 0.00000 -0.01727 -0.01719 0.94397 A19 2.08869 -0.00054 0.00000 -0.00364 -0.00362 2.08508 A20 2.10578 0.00026 0.00000 0.00224 0.00087 2.10665 A21 1.78851 -0.00346 0.00000 -0.02255 -0.02252 1.76599 A22 2.00919 -0.00335 0.00000 -0.02586 -0.02583 1.98335 A23 2.08433 -0.00012 0.00000 -0.00316 -0.00300 2.08133 A24 1.73954 0.00130 0.00000 0.01916 0.01903 1.75857 A25 1.33847 0.00127 0.00000 0.02150 0.02136 1.35983 A26 2.05479 -0.00033 0.00000 0.00782 0.00776 2.06255 A27 1.80977 0.00119 0.00000 0.01748 0.01736 1.82713 A28 1.41566 0.00119 0.00000 0.01923 0.01909 1.43475 A29 1.86996 -0.00328 0.00000 -0.04032 -0.04026 1.82970 A30 2.04333 -0.00293 0.00000 -0.04098 -0.04095 2.00239 A31 0.94114 -0.00267 0.00000 -0.00763 -0.00776 0.93338 A32 1.02033 -0.00184 0.00000 -0.00554 -0.00565 1.01468 A33 0.82138 -0.00147 0.00000 -0.01245 -0.01236 0.80902 A34 1.02662 -0.00179 0.00000 -0.00353 -0.00369 1.02293 A35 0.91665 -0.00122 0.00000 -0.00007 -0.00022 0.91643 A36 0.81206 -0.00198 0.00000 -0.01153 -0.01147 0.80059 A37 2.10920 0.00019 0.00000 0.00180 0.00035 2.10955 A38 2.09664 0.00154 0.00000 -0.00113 -0.00194 2.09471 A39 2.01728 0.00293 0.00000 0.04245 0.04225 2.05954 A40 2.06627 -0.00235 0.00000 -0.01186 -0.01244 2.05383 A41 2.18463 -0.00023 0.00000 0.02206 0.02182 2.20644 A42 1.44394 0.00142 0.00000 0.02065 0.02058 1.46452 A43 1.40070 0.00098 0.00000 0.01969 0.01963 1.42033 A44 1.38342 -0.00138 0.00000 0.00143 0.00144 1.38485 A45 2.04625 -0.00080 0.00000 0.00988 0.00976 2.05601 A46 0.85334 -0.00204 0.00000 -0.00164 -0.00189 0.85146 A47 0.82956 -0.00090 0.00000 0.00368 0.00352 0.83308 A48 0.72919 -0.00031 0.00000 0.00536 0.00513 0.73433 A49 0.75317 -0.00034 0.00000 -0.00177 -0.00203 0.75115 A50 0.84182 -0.00042 0.00000 -0.00248 -0.00271 0.83912 A51 2.19281 -0.00140 0.00000 -0.01296 -0.01327 2.17955 A52 1.32177 0.00225 0.00000 0.02639 0.02649 1.34826 A53 0.87475 -0.00122 0.00000 -0.00879 -0.00887 0.86588 A54 1.56259 -0.00191 0.00000 -0.01667 -0.01665 1.54594 A55 1.22096 0.00258 0.00000 0.03407 0.03391 1.25487 A56 1.97128 0.00284 0.00000 0.02970 0.02957 2.00085 A57 2.03666 0.00170 0.00000 0.02666 0.02648 2.06313 A58 2.06115 -0.00219 0.00000 -0.01078 -0.01087 2.05029 A59 2.09964 0.00029 0.00000 0.00101 0.00078 2.10043 A60 2.12082 0.00166 0.00000 0.00672 0.00558 2.12639 A61 0.95818 -0.00290 0.00000 -0.00963 -0.00969 0.94849 A62 1.05403 -0.00220 0.00000 -0.00935 -0.00940 1.04463 A63 1.89072 -0.00338 0.00000 -0.04140 -0.04122 1.84950 A64 0.84970 -0.00173 0.00000 -0.01649 -0.01633 0.83337 A65 1.06046 -0.00212 0.00000 -0.00758 -0.00769 1.05276 A66 0.95711 -0.00161 0.00000 -0.00515 -0.00527 0.95183 A67 1.23483 0.00096 0.00000 0.02248 0.02236 1.25718 A68 2.08560 -0.00320 0.00000 -0.04441 -0.04431 2.04128 A69 0.82806 -0.00214 0.00000 -0.01309 -0.01301 0.81505 A70 1.96170 -0.00064 0.00000 0.00752 0.00751 1.96921 A71 1.85479 -0.00377 0.00000 -0.02801 -0.02793 1.82686 A72 1.73102 0.00105 0.00000 0.01874 0.01863 1.74965 A73 2.09682 -0.00388 0.00000 -0.03354 -0.03347 2.06335 A74 1.33054 0.00112 0.00000 0.02055 0.02045 1.35099 A75 2.07617 -0.00121 0.00000 -0.00786 -0.00786 2.06831 A76 2.11481 0.00064 0.00000 0.00545 0.00389 2.11870 A77 2.08666 0.00005 0.00000 -0.00325 -0.00316 2.08350 A78 0.84095 -0.00203 0.00000 -0.00036 -0.00058 0.84038 A79 0.83914 -0.00102 0.00000 0.00207 0.00190 0.84104 A80 2.11776 0.00004 0.00000 0.02876 0.02861 2.14637 A81 0.73210 -0.00037 0.00000 0.00467 0.00450 0.73660 A82 1.99420 0.00286 0.00000 0.04229 0.04216 2.03635 A83 1.38954 0.00172 0.00000 0.02726 0.02722 1.41676 A84 1.45972 -0.00176 0.00000 -0.00441 -0.00449 1.45523 A85 1.33254 0.00131 0.00000 0.02633 0.02639 1.35892 A86 2.13600 -0.00133 0.00000 0.00229 0.00210 2.13810 A87 2.11256 0.00041 0.00000 0.00211 0.00042 2.11298 A88 2.09382 0.00142 0.00000 -0.00149 -0.00207 2.09175 A89 2.06596 -0.00241 0.00000 -0.01165 -0.01218 2.05378 D1 3.12717 -0.00077 0.00000 -0.01773 -0.01763 3.10954 D2 -0.11534 -0.00532 0.00000 -0.07026 -0.07024 -0.18559 D3 -1.16817 -0.00203 0.00000 -0.01389 -0.01382 -1.18199 D4 -1.51445 -0.00157 0.00000 -0.01100 -0.01108 -1.52553 D5 0.05316 0.00445 0.00000 0.04399 0.04416 0.09732 D6 3.09384 -0.00010 0.00000 -0.00855 -0.00846 3.08538 D7 2.04101 0.00318 0.00000 0.04783 0.04797 2.08898 D8 1.69473 0.00364 0.00000 0.05071 0.05071 1.74544 D9 -1.38730 -0.00093 0.00000 -0.01674 -0.01689 -1.40419 D10 1.65338 -0.00548 0.00000 -0.06927 -0.06951 1.58387 D11 0.60055 -0.00219 0.00000 -0.01290 -0.01308 0.58747 D12 0.25427 -0.00173 0.00000 -0.01002 -0.01034 0.24393 D13 -2.26492 0.00100 0.00000 0.00178 0.00160 -2.26332 D14 0.77575 -0.00355 0.00000 -0.05075 -0.05102 0.72474 D15 -0.27708 -0.00026 0.00000 0.00562 0.00541 -0.27167 D16 -0.62335 0.00020 0.00000 0.00850 0.00815 -0.61520 D17 -2.58188 -0.00125 0.00000 -0.00593 -0.00622 -2.58811 D18 -3.04697 -0.00181 0.00000 -0.00603 -0.00638 -3.05335 D19 -2.13312 -0.00268 0.00000 -0.02521 -0.02541 -2.15853 D20 -1.99684 0.00022 0.00000 0.00159 0.00135 -1.99549 D21 -2.46192 -0.00035 0.00000 0.00148 0.00119 -2.46073 D22 -1.54808 -0.00122 0.00000 -0.01769 -0.01784 -1.56591 D23 -2.98165 -0.00046 0.00000 -0.00475 -0.00475 -2.98640 D24 2.83645 -0.00103 0.00000 -0.00486 -0.00490 2.83155 D25 -2.53289 -0.00190 0.00000 -0.02403 -0.02393 -2.55682 D26 -2.08611 0.00042 0.00000 -0.00505 -0.00474 -2.09085 D27 3.12939 0.00142 0.00000 0.00099 0.00107 3.13045 D28 0.14969 0.00609 0.00000 0.08338 0.08347 0.23317 D29 -1.46015 0.00529 0.00000 0.05670 0.05706 -1.40309 D30 -0.11288 -0.00314 0.00000 -0.05144 -0.05147 -0.16435 D31 -3.09257 0.00152 0.00000 0.03095 0.03093 -3.06163 D32 1.58077 0.00073 0.00000 0.00427 0.00452 1.58529 D33 -2.06886 -0.00234 0.00000 -0.04457 -0.04494 -2.11380 D34 1.23463 0.00233 0.00000 0.03781 0.03747 1.27211 D35 -0.37521 0.00154 0.00000 0.01114 0.01106 -0.36415 D36 -1.67510 -0.00303 0.00000 -0.05388 -0.05374 -1.72884 D37 1.62839 0.00163 0.00000 0.02850 0.02867 1.65706 D38 0.01855 0.00084 0.00000 0.00182 0.00225 0.02080 D39 2.57491 -0.00038 0.00000 -0.00776 -0.00784 2.56707 D40 1.56081 -0.00073 0.00000 -0.01102 -0.01087 1.54993 D41 1.96353 -0.00132 0.00000 -0.00871 -0.00889 1.95464 D42 -1.52604 -0.00126 0.00000 -0.01893 -0.01902 -1.54506 D43 -2.54014 -0.00162 0.00000 -0.02218 -0.02205 -2.56219 D44 -2.13742 -0.00220 0.00000 -0.01987 -0.02006 -2.15749 D45 -1.96364 0.00005 0.00000 -0.00006 -0.00027 -1.96391 D46 -2.97775 -0.00030 0.00000 -0.00331 -0.00330 -2.98105 D47 -2.57503 -0.00089 0.00000 -0.00101 -0.00132 -2.57634 D48 -2.43010 -0.00049 0.00000 0.00058 0.00032 -2.42979 D49 2.83898 -0.00084 0.00000 -0.00268 -0.00271 2.83626 D50 -3.04149 -0.00143 0.00000 -0.00037 -0.00073 -3.04222 D51 -0.81685 -0.00131 0.00000 -0.00654 -0.00682 -0.82367 D52 2.46657 -0.00030 0.00000 -0.00576 -0.00579 2.46078 D53 -2.48186 -0.00002 0.00000 0.00744 0.00742 -2.47444 D54 3.04557 -0.00012 0.00000 -0.00132 -0.00131 3.04426 D55 1.90137 -0.00111 0.00000 -0.01547 -0.01556 1.88581 D56 -3.04707 -0.00083 0.00000 -0.00227 -0.00235 -3.04941 D57 2.48036 -0.00093 0.00000 -0.01103 -0.01108 2.46928 D58 -3.07730 -0.00054 0.00000 0.00163 0.00155 -3.07574 D59 -1.74255 -0.00026 0.00000 0.01483 0.01477 -1.72778 D60 -2.49830 -0.00035 0.00000 0.00607 0.00603 -2.49227 D61 2.56604 0.00281 0.00000 0.01913 0.01934 2.58538 D62 1.56324 0.00184 0.00000 0.01329 0.01356 1.57680 D63 1.97070 0.00308 0.00000 0.01664 0.01709 1.98779 D64 -1.53283 0.00117 0.00000 0.01256 0.01256 -1.52027 D65 -2.53563 0.00020 0.00000 0.00671 0.00678 -2.52885 D66 -2.12817 0.00143 0.00000 0.01007 0.01031 -2.11786 D67 -3.14000 0.00097 0.00000 0.00274 0.00288 -3.13712 D68 2.14038 0.00000 0.00000 -0.00310 -0.00290 2.13748 D69 2.54785 0.00123 0.00000 0.00025 0.00063 2.54847 D70 -2.66531 0.00146 0.00000 0.00039 0.00056 -2.66475 D71 2.61507 0.00048 0.00000 -0.00545 -0.00522 2.60985 D72 3.02254 0.00172 0.00000 -0.00210 -0.00169 3.02084 D73 2.53565 0.00154 0.00000 0.00550 0.00590 2.54155 D74 3.02324 0.00189 0.00000 0.00208 0.00250 3.02574 D75 1.93828 0.00363 0.00000 0.02392 0.02433 1.96261 D76 -2.18207 0.00129 0.00000 0.01284 0.01305 -2.16903 D77 -3.13859 0.00105 0.00000 0.00362 0.00375 -3.13484 D78 -2.65101 0.00139 0.00000 0.00021 0.00035 -2.65065 D79 2.54722 0.00313 0.00000 0.02204 0.02219 2.56940 D80 -1.57313 0.00079 0.00000 0.01097 0.01090 -1.56223 D81 2.14779 0.00001 0.00000 -0.00325 -0.00297 2.14482 D82 2.63537 0.00036 0.00000 -0.00666 -0.00637 2.62901 D83 1.55041 0.00209 0.00000 0.01517 0.01547 1.56588 D84 -2.56994 -0.00024 0.00000 0.00410 0.00418 -2.56576 D85 -1.95969 0.00042 0.00000 -0.00767 -0.00751 -1.96721 D86 -1.00141 -0.00101 0.00000 0.01262 0.01224 -0.98918 D87 0.60127 -0.00228 0.00000 -0.01172 -0.01181 0.58947 D88 0.24894 -0.00176 0.00000 -0.00844 -0.00874 0.24020 D89 -1.32864 -0.00033 0.00000 -0.01153 -0.01181 -1.34045 D90 1.69949 -0.00554 0.00000 -0.06951 -0.06986 1.62964 D91 -1.20888 -0.00197 0.00000 -0.01164 -0.01156 -1.22044 D92 -1.56122 -0.00146 0.00000 -0.00837 -0.00849 -1.56971 D93 -3.13879 -0.00003 0.00000 -0.01146 -0.01157 3.13283 D94 -0.11066 -0.00524 0.00000 -0.06944 -0.06961 -0.18027 D95 1.99413 0.00294 0.00000 0.04810 0.04829 2.04242 D96 1.64179 0.00345 0.00000 0.05137 0.05137 1.69316 D97 0.06422 0.00488 0.00000 0.04828 0.04829 0.11251 D98 3.09235 -0.00033 0.00000 -0.00970 -0.00975 3.08260 D99 -0.38974 0.00169 0.00000 0.01029 0.01024 -0.37949 D100 -2.00099 -0.00245 0.00000 -0.05131 -0.05167 -2.05266 D101 1.30085 0.00202 0.00000 0.03077 0.03042 1.33127 D102 0.02333 0.00075 0.00000 -0.00167 -0.00104 0.02229 D103 -1.58792 -0.00339 0.00000 -0.06326 -0.06295 -1.65088 D104 1.71391 0.00109 0.00000 0.01882 0.01914 1.73305 D105 -1.54824 0.00569 0.00000 0.06107 0.06159 -1.48665 D106 3.12369 0.00155 0.00000 -0.00052 -0.00033 3.12336 D107 0.14234 0.00602 0.00000 0.08156 0.08176 0.22411 D108 1.47922 0.00036 0.00000 0.00246 0.00275 1.48197 D109 -0.13204 -0.00378 0.00000 -0.05913 -0.05916 -0.19120 D110 -3.11338 0.00070 0.00000 0.02295 0.02293 -3.09045 Item Value Threshold Converged? Maximum Force 0.009885 0.000450 NO RMS Force 0.002413 0.000300 NO Maximum Displacement 0.085195 0.001800 NO RMS Displacement 0.012821 0.001200 NO Predicted change in Energy=-1.211885D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329676 0.211217 -0.550351 2 1 0 -1.259323 -0.308107 -0.413320 3 1 0 -0.362185 1.280820 -0.577533 4 6 0 0.818037 -0.485324 -0.827541 5 1 0 1.734156 0.049972 -0.991276 6 6 0 0.850606 -1.864441 -0.720918 7 1 0 1.742993 -2.412172 -0.946631 8 1 0 -0.065014 -2.418016 -0.630917 9 6 0 0.172646 0.368478 1.599729 10 1 0 1.130125 0.853019 1.537871 11 1 0 -0.690766 0.992499 1.703598 12 6 0 0.091841 -0.996076 1.682526 13 1 0 -0.877261 -1.447647 1.751132 14 6 0 1.200102 -1.796710 1.478661 15 1 0 1.134610 -2.862013 1.560953 16 1 0 2.180364 -1.357299 1.455780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073647 0.000000 3 H 1.070442 1.832078 0.000000 4 C 1.370857 2.125655 2.138853 0.000000 5 H 2.116558 3.069718 2.465931 1.073604 0.000000 6 C 2.393849 2.639809 3.374031 1.383616 2.125731 7 H 3.366774 3.704782 4.266872 2.140670 2.462565 8 H 2.643748 2.434223 3.711139 2.133949 3.075360 9 C 2.213572 2.561380 2.420512 2.652762 3.041885 10 H 2.627470 3.296183 2.623916 2.735641 2.721455 11 H 2.412690 2.548760 2.322640 3.296531 3.745791 12 C 2.573125 2.586796 3.240102 2.662455 3.307663 13 H 2.889377 2.475757 3.623881 3.232593 4.072244 14 C 3.238654 3.441555 4.017445 2.680350 3.129863 15 H 4.005805 4.018843 4.896588 3.384342 3.918289 16 H 3.575627 4.052874 4.190297 2.798183 2.857901 6 7 8 9 10 6 C 0.000000 7 H 1.071126 0.000000 8 H 1.073734 1.835374 0.000000 9 C 3.291042 4.084355 3.577264 0.000000 10 H 3.544692 4.148473 4.102642 1.074883 0.000000 11 H 4.051693 4.953654 4.180089 1.070360 1.833731 12 C 2.665769 3.412346 2.720026 1.369450 2.125585 13 H 3.044712 3.882521 2.697317 2.103222 3.060743 14 C 2.228202 2.560385 2.537097 2.399659 2.651314 15 H 2.506540 2.619249 2.537819 3.370897 3.715106 16 H 2.600666 2.660006 3.243632 2.651407 2.448519 11 12 13 14 15 11 H 0.000000 12 C 2.137136 0.000000 13 H 2.447724 1.071346 0.000000 14 C 3.377227 1.382323 2.124035 0.000000 15 H 4.267271 2.140997 2.466622 1.070482 0.000000 16 H 3.718381 2.131625 3.073186 1.074486 1.835436 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 0.639919 -1.440317 0.291198 2 1 0 0.485078 -1.364036 1.350878 3 1 0 0.433707 -2.383951 -0.170188 4 6 0 1.220415 -0.408316 -0.399633 5 1 0 1.395728 -0.511093 -1.453828 6 6 0 1.415783 0.822532 0.201399 7 1 0 1.878296 1.627654 -0.332616 8 1 0 1.315701 0.922504 1.265774 9 6 0 -1.399793 -0.808418 -0.292051 10 1 0 -1.306217 -0.823373 -1.362748 11 1 0 -1.756646 -1.697713 0.184899 12 6 0 -1.200721 0.354221 0.403676 13 1 0 -1.309505 0.337379 1.469352 14 6 0 -0.674568 1.477430 -0.206554 15 1 0 -0.536558 2.388543 0.338201 16 1 0 -0.605790 1.521292 -1.277939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5322045 3.9729115 2.5048838 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 231.5728574134 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) = -231.590288406 A.U. after 14 cycles Convg = 0.2783D-08 -V/T = 2.0014 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 0.020823818 0.008856964 0.017538954 2 1 -0.000438063 0.003069729 -0.005121478 3 1 -0.002680538 0.000934143 -0.011222155 4 6 -0.011361999 -0.007870759 -0.043783979 5 1 0.000047262 0.000138211 -0.001211290 6 6 0.013888358 0.014693536 0.025134101 7 1 -0.001152885 -0.001984743 -0.004448410 8 1 0.001903789 -0.000980920 -0.005698177 9 6 -0.015233911 -0.010677302 -0.021550835 10 1 -0.002567622 0.000871736 0.002860161 11 1 0.000778064 0.001178163 0.011305934 12 6 0.014587811 -0.001353487 0.048007537 13 1 -0.001250226 -0.002292151 0.002962280 14 6 -0.018739144 -0.000821755 -0.024205935 15 1 0.002059042 -0.000973335 0.006156569 16 1 -0.000663756 -0.002788029 0.003276724 ------------------------------------------------------------------- Cartesian Forces: Max 0.048007537 RMS 0.013456984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007660244 RMS 0.001845826 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 --- -0.02462 0.00302 0.00341 0.00433 0.00749 Eigenvalues --- 0.00838 0.00873 0.00973 0.00976 0.01013 Eigenvalues --- 0.01068 0.01082 0.01202 0.01278 0.01394 Eigenvalues --- 0.01482 0.01805 0.01868 0.02210 0.02620 Eigenvalues --- 0.03393 0.03662 0.03910 0.04794 0.05803 Eigenvalues --- 0.06193 0.06387 0.07843 0.15699 0.21397 Eigenvalues --- 0.23219 0.25285 0.26166 0.26760 0.27423 Eigenvalues --- 0.28816 0.32025 0.32222 0.32807 0.33431 Eigenvalues --- 0.33787 0.40481 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R9 R25 1 0.30236 -0.27803 0.19984 0.18340 -0.17484 R23 R24 R27 R11 D6 1 -0.16178 -0.15972 -0.15379 0.15368 -0.14717 RFO step: Lambda0=7.329633138D-06 Lambda=-2.07895415D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.01331218 RMS(Int)= 0.00038637 Iteration 2 RMS(Cart)= 0.00019277 RMS(Int)= 0.00033389 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02890 0.00056 0.00000 0.00100 0.00085 2.02975 R2 2.02284 -0.00041 0.00000 0.00124 0.00149 2.02433 R3 2.59054 -0.00204 0.00000 0.00133 0.00176 2.59231 R4 4.18305 -0.00129 0.00000 -0.04308 -0.04279 4.14025 R5 4.96520 -0.00345 0.00000 -0.06402 -0.06417 4.90103 R6 4.55932 0.00322 0.00000 0.03826 0.03817 4.59749 R7 4.86250 0.00367 0.00000 0.05031 0.05030 4.91281 R8 5.46013 0.00491 0.00000 0.09169 0.09139 5.55152 R9 4.84031 -0.00301 0.00000 -0.05198 -0.05217 4.78813 R10 4.88834 0.00331 0.00000 0.04542 0.04560 4.93393 R11 4.57411 0.00323 0.00000 0.03950 0.03934 4.61344 R12 2.02882 0.00029 0.00000 0.00113 0.00113 2.02995 R13 2.61465 -0.00441 0.00000 -0.00135 -0.00061 2.61405 R14 5.01299 0.00287 0.00000 0.03262 0.03255 5.04555 R15 5.16961 0.00210 0.00000 0.01905 0.01904 5.18865 R16 5.03131 0.00766 0.00000 0.11029 0.10990 5.14121 R17 5.06513 0.00147 0.00000 0.02315 0.02286 5.08799 R18 5.28780 0.00174 0.00000 0.02314 0.02303 5.31083 R19 2.02414 -0.00021 0.00000 0.00194 0.00190 2.02603 R20 2.02906 0.00042 0.00000 0.00056 0.00048 2.02955 R21 5.03757 0.00142 0.00000 0.02268 0.02232 5.05990 R22 4.21069 -0.00219 0.00000 -0.06972 -0.06948 4.14121 R23 4.73667 0.00114 0.00000 -0.00617 -0.00609 4.73059 R24 4.91455 -0.00356 0.00000 -0.07088 -0.07092 4.84362 R25 4.83843 0.00043 0.00000 -0.02196 -0.02190 4.81652 R26 5.14010 0.00217 0.00000 0.03357 0.03362 5.17372 R27 4.79442 -0.00297 0.00000 -0.05704 -0.05706 4.73736 R28 2.03123 0.00059 0.00000 0.00092 0.00098 2.03222 R29 2.02269 -0.00028 0.00000 0.00130 0.00152 2.02420 R30 2.58789 -0.00219 0.00000 0.00127 0.00194 2.58982 R31 2.02455 -0.00007 0.00000 0.00161 0.00174 2.02629 R32 2.61221 -0.00424 0.00000 -0.00164 -0.00099 2.61122 R33 2.02292 -0.00023 0.00000 0.00193 0.00193 2.02485 R34 2.03048 0.00043 0.00000 0.00067 0.00059 2.03108 A1 2.04909 -0.00150 0.00000 -0.00859 -0.00902 2.04008 A2 2.10014 0.00015 0.00000 -0.00236 -0.00291 2.09723 A3 2.09184 -0.00064 0.00000 -0.00036 -0.00054 2.09131 A4 1.47847 -0.00118 0.00000 -0.01039 -0.01020 1.46828 A5 0.99624 0.00032 0.00000 0.00708 0.00711 1.00335 A6 2.12704 0.00089 0.00000 0.00252 0.00095 2.12799 A7 1.36227 0.00194 0.00000 0.03289 0.03299 1.39525 A8 1.26150 0.00222 0.00000 0.04322 0.04316 1.30466 A9 2.08959 0.00149 0.00000 0.03658 0.03643 2.12602 A10 2.19956 0.00075 0.00000 0.02660 0.02650 2.22606 A11 2.07001 0.00200 0.00000 0.02946 0.02914 2.09915 A12 1.59881 0.00151 0.00000 0.01948 0.01933 1.61814 A13 0.80946 -0.00145 0.00000 -0.01445 -0.01469 0.79477 A14 0.74007 -0.00011 0.00000 0.00281 0.00252 0.74259 A15 0.84186 -0.00028 0.00000 0.00209 0.00185 0.84371 A16 1.17285 -0.00073 0.00000 -0.00627 -0.00645 1.16640 A17 0.88379 -0.00099 0.00000 -0.00818 -0.00837 0.87543 A18 0.94397 -0.00136 0.00000 -0.01577 -0.01576 0.92821 A19 2.08508 -0.00041 0.00000 -0.00420 -0.00412 2.08096 A20 2.10665 0.00008 0.00000 -0.00040 -0.00182 2.10484 A21 1.76599 -0.00233 0.00000 -0.02496 -0.02491 1.74108 A22 1.98335 -0.00237 0.00000 -0.02895 -0.02891 1.95444 A23 2.08133 -0.00015 0.00000 -0.00204 -0.00182 2.07951 A24 1.75857 0.00112 0.00000 0.02179 0.02168 1.78025 A25 1.35983 0.00116 0.00000 0.02339 0.02325 1.38308 A26 2.06255 -0.00001 0.00000 0.01136 0.01123 2.07378 A27 1.82713 0.00099 0.00000 0.01940 0.01925 1.84638 A28 1.43475 0.00104 0.00000 0.02099 0.02085 1.45560 A29 1.82970 -0.00260 0.00000 -0.03599 -0.03597 1.79373 A30 2.00239 -0.00245 0.00000 -0.03604 -0.03609 1.96630 A31 0.93338 -0.00159 0.00000 -0.00528 -0.00544 0.92793 A32 1.01468 -0.00109 0.00000 -0.00305 -0.00318 1.01150 A33 0.80902 -0.00107 0.00000 -0.01001 -0.00998 0.79904 A34 1.02293 -0.00106 0.00000 -0.00172 -0.00191 1.02101 A35 0.91643 -0.00066 0.00000 0.00173 0.00156 0.91799 A36 0.80059 -0.00129 0.00000 -0.01061 -0.01060 0.78999 A37 2.10955 0.00007 0.00000 -0.00158 -0.00279 2.10676 A38 2.09471 0.00067 0.00000 -0.00227 -0.00298 2.09173 A39 2.05954 0.00248 0.00000 0.03904 0.03888 2.09842 A40 2.05383 -0.00157 0.00000 -0.01180 -0.01231 2.04153 A41 2.20644 0.00025 0.00000 0.01931 0.01913 2.22557 A42 1.46452 0.00107 0.00000 0.01845 0.01845 1.48297 A43 1.42033 0.00090 0.00000 0.01783 0.01781 1.43814 A44 1.38485 -0.00073 0.00000 0.00219 0.00222 1.38707 A45 2.05601 -0.00030 0.00000 0.00967 0.00958 2.06559 A46 0.85146 -0.00111 0.00000 -0.00245 -0.00268 0.84878 A47 0.83308 -0.00044 0.00000 0.00308 0.00292 0.83600 A48 0.73433 -0.00009 0.00000 0.00461 0.00439 0.73872 A49 0.75115 -0.00026 0.00000 0.00081 0.00051 0.75165 A50 0.83912 -0.00030 0.00000 0.00094 0.00071 0.83983 A51 2.17955 -0.00104 0.00000 -0.00912 -0.00938 2.17017 A52 1.34826 0.00185 0.00000 0.03145 0.03170 1.37996 A53 0.86588 -0.00086 0.00000 -0.00566 -0.00586 0.86002 A54 1.54594 -0.00138 0.00000 -0.01583 -0.01575 1.53020 A55 1.25487 0.00220 0.00000 0.04261 0.04258 1.29746 A56 2.00085 0.00223 0.00000 0.03570 0.03550 2.03635 A57 2.06313 0.00155 0.00000 0.03729 0.03721 2.10034 A58 2.05029 -0.00145 0.00000 -0.00873 -0.00903 2.04126 A59 2.10043 0.00014 0.00000 -0.00050 -0.00091 2.09952 A60 2.12639 0.00090 0.00000 0.00142 -0.00037 2.12603 A61 0.94849 -0.00176 0.00000 -0.00750 -0.00759 0.94090 A62 1.04463 -0.00137 0.00000 -0.00721 -0.00728 1.03735 A63 1.84950 -0.00269 0.00000 -0.03784 -0.03770 1.81181 A64 0.83337 -0.00127 0.00000 -0.01447 -0.01437 0.81899 A65 1.05276 -0.00132 0.00000 -0.00630 -0.00645 1.04631 A66 0.95183 -0.00098 0.00000 -0.00386 -0.00401 0.94783 A67 1.25718 0.00104 0.00000 0.02868 0.02854 1.28573 A68 2.04128 -0.00267 0.00000 -0.04049 -0.04048 2.00081 A69 0.81505 -0.00142 0.00000 -0.01255 -0.01251 0.80255 A70 1.96921 -0.00014 0.00000 0.01474 0.01466 1.98387 A71 1.82686 -0.00266 0.00000 -0.03250 -0.03240 1.79446 A72 1.74965 0.00098 0.00000 0.02332 0.02318 1.77283 A73 2.06335 -0.00285 0.00000 -0.03889 -0.03880 2.02455 A74 1.35099 0.00107 0.00000 0.02503 0.02493 1.37592 A75 2.06831 -0.00084 0.00000 -0.00664 -0.00648 2.06183 A76 2.11870 0.00031 0.00000 0.00123 -0.00048 2.11822 A77 2.08350 -0.00007 0.00000 -0.00268 -0.00245 2.08106 A78 0.84038 -0.00108 0.00000 -0.00088 -0.00106 0.83931 A79 0.84104 -0.00055 0.00000 0.00133 0.00118 0.84221 A80 2.14637 0.00055 0.00000 0.02695 0.02689 2.17325 A81 0.73660 -0.00013 0.00000 0.00397 0.00380 0.74040 A82 2.03635 0.00244 0.00000 0.03981 0.03973 2.07608 A83 1.41676 0.00139 0.00000 0.02563 0.02566 1.44242 A84 1.45523 -0.00107 0.00000 -0.00501 -0.00507 1.45016 A85 1.35892 0.00124 0.00000 0.02548 0.02560 1.38452 A86 2.13810 -0.00076 0.00000 0.00060 0.00043 2.13853 A87 2.11298 0.00017 0.00000 -0.00215 -0.00365 2.10933 A88 2.09175 0.00061 0.00000 -0.00191 -0.00240 2.08935 A89 2.05378 -0.00158 0.00000 -0.01145 -0.01190 2.04188 D1 3.10954 -0.00087 0.00000 -0.02486 -0.02475 3.08480 D2 -0.18559 -0.00449 0.00000 -0.07506 -0.07493 -0.26052 D3 -1.18199 -0.00149 0.00000 -0.02042 -0.02029 -1.20228 D4 -1.52553 -0.00120 0.00000 -0.01812 -0.01814 -1.54366 D5 0.09732 0.00353 0.00000 0.05429 0.05432 0.15165 D6 3.08538 -0.00009 0.00000 0.00409 0.00414 3.08952 D7 2.08898 0.00292 0.00000 0.05873 0.05878 2.14776 D8 1.74544 0.00320 0.00000 0.06103 0.06093 1.80637 D9 -1.40419 -0.00093 0.00000 -0.01957 -0.01984 -1.42403 D10 1.58387 -0.00455 0.00000 -0.06976 -0.07002 1.51385 D11 0.58747 -0.00154 0.00000 -0.01512 -0.01538 0.57209 D12 0.24393 -0.00126 0.00000 -0.01283 -0.01323 0.23070 D13 -2.26332 0.00054 0.00000 -0.00114 -0.00131 -2.26463 D14 0.72474 -0.00308 0.00000 -0.05134 -0.05149 0.67324 D15 -0.27167 -0.00007 0.00000 0.00330 0.00315 -0.26852 D16 -0.61520 0.00021 0.00000 0.00559 0.00530 -0.60990 D17 -2.58811 -0.00088 0.00000 -0.00356 -0.00396 -2.59206 D18 -3.05335 -0.00117 0.00000 -0.00297 -0.00339 -3.05673 D19 -2.15853 -0.00204 0.00000 -0.01937 -0.01979 -2.17832 D20 -1.99549 0.00006 0.00000 0.00079 0.00053 -1.99496 D21 -2.46073 -0.00023 0.00000 0.00139 0.00110 -2.45963 D22 -1.56591 -0.00110 0.00000 -0.01502 -0.01530 -1.58121 D23 -2.98640 -0.00042 0.00000 -0.00665 -0.00663 -2.99303 D24 2.83155 -0.00071 0.00000 -0.00605 -0.00606 2.82548 D25 -2.55682 -0.00158 0.00000 -0.02246 -0.02247 -2.57929 D26 -2.09085 0.00018 0.00000 -0.00578 -0.00549 -2.09634 D27 3.13045 0.00093 0.00000 0.00741 0.00745 3.13790 D28 0.23317 0.00511 0.00000 0.08395 0.08391 0.31708 D29 -1.40309 0.00415 0.00000 0.05846 0.05866 -1.34443 D30 -0.16435 -0.00271 0.00000 -0.04286 -0.04289 -0.20724 D31 -3.06163 0.00148 0.00000 0.03367 0.03357 -3.02806 D32 1.58529 0.00052 0.00000 0.00818 0.00832 1.59361 D33 -2.11380 -0.00219 0.00000 -0.04366 -0.04383 -2.15762 D34 1.27211 0.00200 0.00000 0.03287 0.03263 1.30474 D35 -0.36415 0.00104 0.00000 0.00738 0.00738 -0.35677 D36 -1.72884 -0.00270 0.00000 -0.05071 -0.05048 -1.77933 D37 1.65706 0.00149 0.00000 0.02583 0.02598 1.68304 D38 0.02080 0.00052 0.00000 0.00034 0.00073 0.02153 D39 2.56707 -0.00042 0.00000 -0.00972 -0.00981 2.55726 D40 1.54993 -0.00065 0.00000 -0.01344 -0.01329 1.53664 D41 1.95464 -0.00093 0.00000 -0.00644 -0.00674 1.94790 D42 -1.54506 -0.00116 0.00000 -0.01697 -0.01718 -1.56224 D43 -2.56219 -0.00138 0.00000 -0.02070 -0.02067 -2.58286 D44 -2.15749 -0.00167 0.00000 -0.01370 -0.01411 -2.17159 D45 -1.96391 -0.00008 0.00000 -0.00150 -0.00173 -1.96564 D46 -2.98105 -0.00031 0.00000 -0.00522 -0.00521 -2.98626 D47 -2.57634 -0.00059 0.00000 0.00178 0.00134 -2.57500 D48 -2.42979 -0.00033 0.00000 -0.00023 -0.00050 -2.43028 D49 2.83626 -0.00056 0.00000 -0.00396 -0.00398 2.83228 D50 -3.04222 -0.00084 0.00000 0.00304 0.00258 -3.03964 D51 -0.82367 -0.00091 0.00000 -0.00447 -0.00472 -0.82839 D52 2.46078 -0.00032 0.00000 -0.00741 -0.00741 2.45338 D53 -2.47444 0.00015 0.00000 0.00662 0.00664 -2.46780 D54 3.04426 -0.00009 0.00000 0.00050 0.00056 3.04482 D55 1.88581 -0.00098 0.00000 -0.01945 -0.01951 1.86629 D56 -3.04941 -0.00051 0.00000 -0.00542 -0.00547 -3.05488 D57 2.46928 -0.00076 0.00000 -0.01153 -0.01155 2.45773 D58 -3.07574 -0.00026 0.00000 -0.00131 -0.00135 -3.07709 D59 -1.72778 0.00021 0.00000 0.01272 0.01270 -1.71508 D60 -2.49227 -0.00003 0.00000 0.00661 0.00662 -2.48565 D61 2.58538 0.00200 0.00000 0.02138 0.02158 2.60696 D62 1.57680 0.00138 0.00000 0.01594 0.01620 1.59301 D63 1.98779 0.00217 0.00000 0.02011 0.02053 2.00832 D64 -1.52027 0.00090 0.00000 0.01351 0.01351 -1.50676 D65 -2.52885 0.00028 0.00000 0.00806 0.00813 -2.52072 D66 -2.11786 0.00106 0.00000 0.01224 0.01246 -2.10540 D67 -3.13712 0.00057 0.00000 0.00129 0.00137 -3.13575 D68 2.13748 -0.00005 0.00000 -0.00415 -0.00401 2.13347 D69 2.54847 0.00074 0.00000 0.00002 0.00032 2.54879 D70 -2.66475 0.00077 0.00000 -0.00063 -0.00049 -2.66524 D71 2.60985 0.00015 0.00000 -0.00607 -0.00586 2.60399 D72 3.02084 0.00094 0.00000 -0.00190 -0.00154 3.01931 D73 2.54155 0.00101 0.00000 0.00498 0.00528 2.54683 D74 3.02574 0.00114 0.00000 0.00191 0.00227 3.02801 D75 1.96261 0.00260 0.00000 0.02742 0.02778 1.99039 D76 -2.16903 0.00106 0.00000 0.01755 0.01772 -2.15131 D77 -3.13484 0.00062 0.00000 0.00167 0.00175 -3.13309 D78 -2.65065 0.00075 0.00000 -0.00139 -0.00126 -2.65192 D79 2.56940 0.00221 0.00000 0.02412 0.02425 2.59365 D80 -1.56223 0.00067 0.00000 0.01425 0.01419 -1.54805 D81 2.14482 -0.00003 0.00000 -0.00476 -0.00454 2.14027 D82 2.62901 0.00010 0.00000 -0.00783 -0.00756 2.62145 D83 1.56588 0.00156 0.00000 0.01768 0.01795 1.58383 D84 -2.56576 0.00002 0.00000 0.00781 0.00789 -2.55787 D85 -1.96721 0.00008 0.00000 -0.00803 -0.00790 -1.97511 D86 -0.98918 -0.00036 0.00000 0.01245 0.01208 -0.97710 D87 0.58947 -0.00153 0.00000 -0.01322 -0.01336 0.57611 D88 0.24020 -0.00120 0.00000 -0.01017 -0.01054 0.22967 D89 -1.34045 -0.00053 0.00000 -0.01680 -0.01714 -1.35759 D90 1.62964 -0.00462 0.00000 -0.07135 -0.07164 1.55800 D91 -1.22044 -0.00140 0.00000 -0.01765 -0.01753 -1.23797 D92 -1.56971 -0.00108 0.00000 -0.01460 -0.01470 -1.58441 D93 3.13283 -0.00040 0.00000 -0.02123 -0.02131 3.11151 D94 -0.18027 -0.00449 0.00000 -0.07578 -0.07581 -0.25608 D95 2.04242 0.00282 0.00000 0.06052 0.06060 2.10303 D96 1.69316 0.00314 0.00000 0.06357 0.06343 1.75659 D97 0.11251 0.00382 0.00000 0.05694 0.05682 0.16933 D98 3.08260 -0.00027 0.00000 0.00239 0.00232 3.08492 D99 -0.37949 0.00112 0.00000 0.00651 0.00658 -0.37291 D100 -2.05266 -0.00239 0.00000 -0.05169 -0.05181 -2.10447 D101 1.33127 0.00168 0.00000 0.02479 0.02459 1.35586 D102 0.02229 0.00045 0.00000 -0.00318 -0.00258 0.01971 D103 -1.65088 -0.00306 0.00000 -0.06139 -0.06097 -1.71185 D104 1.73305 0.00101 0.00000 0.01510 0.01544 1.74849 D105 -1.48665 0.00453 0.00000 0.06571 0.06599 -1.42067 D106 3.12336 0.00102 0.00000 0.00751 0.00760 3.13096 D107 0.22411 0.00509 0.00000 0.08399 0.08400 0.30811 D108 1.48197 0.00033 0.00000 0.01032 0.01052 1.49249 D109 -0.19120 -0.00318 0.00000 -0.04789 -0.04787 -0.23906 D110 -3.09045 0.00089 0.00000 0.02860 0.02854 -3.06192 Item Value Threshold Converged? Maximum Force 0.007660 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.093860 0.001800 NO RMS Displacement 0.013289 0.001200 NO Predicted change in Energy=-1.011368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313554 0.221307 -0.544383 2 1 0 -1.247488 -0.292959 -0.414073 3 1 0 -0.353666 1.289899 -0.607878 4 6 0 0.823005 -0.481629 -0.854097 5 1 0 1.737718 0.052450 -1.032895 6 6 0 0.863708 -1.856134 -0.703818 7 1 0 1.749939 -2.407652 -0.948530 8 1 0 -0.051594 -2.413041 -0.629435 9 6 0 0.157517 0.360065 1.590800 10 1 0 1.111762 0.852033 1.528531 11 1 0 -0.701813 0.983500 1.733172 12 6 0 0.089276 -1.003221 1.713256 13 1 0 -0.879145 -1.455159 1.800800 14 6 0 1.187447 -1.803678 1.462937 15 1 0 1.127626 -2.868079 1.570588 16 1 0 2.170517 -1.369506 1.446788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074096 0.000000 3 H 1.071228 1.828091 0.000000 4 C 1.371790 2.125125 2.140909 0.000000 5 H 2.115390 3.068176 2.466943 1.074202 0.000000 6 C 2.393142 2.642843 3.374719 1.383295 2.124825 7 H 3.366418 3.707040 4.267680 2.139554 2.461579 8 H 2.648706 2.443622 3.715303 2.132076 3.072957 9 C 2.190929 2.533771 2.441328 2.669989 3.078220 10 H 2.593514 3.263553 2.627442 2.745715 2.755369 11 H 2.432888 2.556907 2.386546 3.341502 3.803853 12 C 2.599745 2.610926 3.292758 2.720610 3.372410 13 H 2.937740 2.528250 3.689608 3.300539 4.141339 14 C 3.222251 3.425542 4.029084 2.692448 3.158668 15 H 4.011784 4.026324 4.922268 3.415704 3.959777 16 H 3.558940 4.037884 4.203045 2.810371 2.891038 6 7 8 9 10 6 C 0.000000 7 H 1.072130 0.000000 8 H 1.073990 1.829582 0.000000 9 C 3.267341 4.079739 3.558551 0.000000 10 H 3.518392 4.143508 4.083004 1.075403 0.000000 11 H 4.056267 4.970165 4.188220 1.071163 1.829813 12 C 2.677583 3.437345 2.737816 1.370475 2.126398 13 H 3.077569 3.921498 2.740150 2.100907 3.059571 14 C 2.191434 2.548795 2.506903 2.399768 2.657599 15 H 2.503319 2.635379 2.537266 3.370821 3.720384 16 H 2.563135 2.644274 3.215189 2.657879 2.462291 11 12 13 14 15 11 H 0.000000 12 C 2.138522 0.000000 13 H 2.446034 1.072264 0.000000 14 C 3.377971 1.381800 2.122833 0.000000 15 H 4.267077 2.139211 2.465050 1.071503 0.000000 16 H 3.724101 2.129961 3.071335 1.074799 1.829938 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 0.749018 -1.380078 0.294823 2 1 0 0.571733 -1.319555 1.352456 3 1 0 0.668380 -2.348817 -0.155256 4 6 0 1.285241 -0.310673 -0.376480 5 1 0 1.505292 -0.405460 -1.423620 6 6 0 1.320116 0.942322 0.208580 7 1 0 1.741837 1.778634 -0.313144 8 1 0 1.205674 1.039035 1.272067 9 6 0 -1.311347 -0.927297 -0.296828 10 1 0 -1.195610 -0.947534 -1.365793 11 1 0 -1.638349 -1.832484 0.173382 12 6 0 -1.264029 0.262739 0.381240 13 1 0 -1.411564 0.245805 1.443171 14 6 0 -0.778385 1.411088 -0.214423 15 1 0 -0.754098 2.339386 0.320172 16 1 0 -0.696984 1.462384 -1.284907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5462141 3.9562968 2.4915129 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 231.3839480462 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) = -231.600365748 A.U. after 14 cycles Convg = 0.4136D-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 0.016423170 0.007817733 0.014998671 2 1 -0.000002149 0.002792823 -0.004334814 3 1 -0.001876388 0.000469767 -0.009112661 4 6 -0.009000244 -0.004638131 -0.031980301 5 1 -0.000148098 -0.000056618 -0.001602746 6 6 0.011447907 0.009673182 0.022083709 7 1 -0.001048573 -0.001469380 -0.003380434 8 1 0.001757058 -0.000684212 -0.004744301 9 6 -0.012234277 -0.008147052 -0.018337481 10 1 -0.002643187 0.000384651 0.002274338 11 1 0.000756961 0.000610463 0.009081755 12 6 0.009956541 0.000532547 0.035587231 13 1 -0.000770282 -0.002321720 0.003542595 14 6 -0.013454657 -0.001989847 -0.021544819 15 1 0.001675609 -0.000595432 0.004886904 16 1 -0.000839392 -0.002378773 0.002582354 ------------------------------------------------------------------- Cartesian Forces: Max 0.035587231 RMS 0.010479916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005638276 RMS 0.001414229 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 --- -0.02458 0.00338 0.00385 0.00438 0.00748 Eigenvalues --- 0.00837 0.00871 0.00962 0.01000 0.01007 Eigenvalues --- 0.01065 0.01080 0.01198 0.01270 0.01396 Eigenvalues --- 0.01483 0.01797 0.01861 0.02196 0.02590 Eigenvalues --- 0.03368 0.03640 0.03881 0.04767 0.05769 Eigenvalues --- 0.06150 0.06315 0.07726 0.15646 0.21351 Eigenvalues --- 0.23144 0.25214 0.26094 0.26698 0.27284 Eigenvalues --- 0.28742 0.31958 0.32142 0.32720 0.33361 Eigenvalues --- 0.33721 0.40479 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R9 R25 1 -0.30001 0.28574 -0.19504 -0.18001 0.17788 R24 R23 R27 R11 R6 1 0.16561 0.16360 0.15873 -0.15681 -0.14944 RFO step: Lambda0=2.746848845D-05 Lambda=-1.57876211D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.01348889 RMS(Int)= 0.00040840 Iteration 2 RMS(Cart)= 0.00019923 RMS(Int)= 0.00034909 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02975 0.00024 0.00000 0.00038 0.00031 2.03006 R2 2.02433 -0.00029 0.00000 0.00158 0.00188 2.02621 R3 2.59231 -0.00130 0.00000 0.00513 0.00562 2.59792 R4 4.14025 -0.00126 0.00000 -0.06195 -0.06182 4.07844 R5 4.90103 -0.00290 0.00000 -0.07816 -0.07834 4.82269 R6 4.59749 0.00234 0.00000 0.02765 0.02752 4.62501 R7 4.91281 0.00267 0.00000 0.04104 0.04100 4.95381 R8 5.55152 0.00404 0.00000 0.09399 0.09357 5.64509 R9 4.78813 -0.00242 0.00000 -0.06274 -0.06302 4.72512 R10 4.93393 0.00253 0.00000 0.04424 0.04446 4.97839 R11 4.61344 0.00238 0.00000 0.02863 0.02845 4.64189 R12 2.02995 0.00011 0.00000 0.00083 0.00083 2.03078 R13 2.61405 -0.00204 0.00000 0.00017 0.00080 2.61485 R14 5.04555 0.00190 0.00000 0.01861 0.01847 5.06402 R15 5.18865 0.00135 0.00000 0.00930 0.00934 5.19799 R16 5.14121 0.00564 0.00000 0.09994 0.09963 5.24083 R17 5.08799 0.00118 0.00000 0.01846 0.01823 5.10622 R18 5.31083 0.00132 0.00000 0.01631 0.01626 5.32709 R19 2.02603 0.00002 0.00000 0.00192 0.00187 2.02790 R20 2.02955 0.00020 0.00000 0.00015 0.00006 2.02960 R21 5.05990 0.00116 0.00000 0.01976 0.01947 5.07937 R22 4.14121 -0.00229 0.00000 -0.06553 -0.06535 4.07586 R23 4.73059 0.00049 0.00000 -0.00646 -0.00639 4.72420 R24 4.84362 -0.00306 0.00000 -0.06895 -0.06899 4.77463 R25 4.81652 -0.00016 0.00000 -0.02319 -0.02312 4.79340 R26 5.17372 0.00180 0.00000 0.03160 0.03171 5.20544 R27 4.73736 -0.00249 0.00000 -0.05271 -0.05275 4.68461 R28 2.03222 0.00015 0.00000 0.00002 0.00014 2.03235 R29 2.02420 -0.00016 0.00000 0.00171 0.00200 2.02620 R30 2.58982 -0.00144 0.00000 0.00521 0.00607 2.59589 R31 2.02629 -0.00003 0.00000 0.00171 0.00196 2.02825 R32 2.61122 -0.00190 0.00000 0.00023 0.00078 2.61201 R33 2.02485 0.00000 0.00000 0.00206 0.00206 2.02691 R34 2.03108 0.00018 0.00000 0.00008 0.00000 2.03108 A1 2.04008 -0.00102 0.00000 -0.00859 -0.00928 2.03079 A2 2.09723 0.00001 0.00000 -0.00430 -0.00500 2.09223 A3 2.09131 -0.00041 0.00000 0.00439 0.00426 2.09557 A4 1.46828 -0.00077 0.00000 -0.00773 -0.00746 1.46082 A5 1.00335 0.00035 0.00000 0.01127 0.01136 1.01471 A6 2.12799 0.00040 0.00000 -0.00236 -0.00421 2.12378 A7 1.39525 0.00159 0.00000 0.03533 0.03554 1.43079 A8 1.30466 0.00187 0.00000 0.04767 0.04776 1.35242 A9 2.12602 0.00131 0.00000 0.04206 0.04201 2.16804 A10 2.22606 0.00075 0.00000 0.03214 0.03212 2.25818 A11 2.09915 0.00149 0.00000 0.03062 0.03022 2.12937 A12 1.61814 0.00110 0.00000 0.01787 0.01774 1.63588 A13 0.79477 -0.00110 0.00000 -0.01411 -0.01443 0.78034 A14 0.74259 -0.00010 0.00000 0.00426 0.00393 0.74652 A15 0.84371 -0.00023 0.00000 0.00376 0.00352 0.84723 A16 1.16640 -0.00061 0.00000 -0.00526 -0.00546 1.16094 A17 0.87543 -0.00074 0.00000 -0.00647 -0.00673 0.86869 A18 0.92821 -0.00104 0.00000 -0.01485 -0.01490 0.91331 A19 2.08096 -0.00031 0.00000 -0.00433 -0.00419 2.07677 A20 2.10484 -0.00001 0.00000 -0.00192 -0.00324 2.10159 A21 1.74108 -0.00153 0.00000 -0.02451 -0.02446 1.71662 A22 1.95444 -0.00165 0.00000 -0.02879 -0.02876 1.92568 A23 2.07951 -0.00016 0.00000 -0.00179 -0.00153 2.07798 A24 1.78025 0.00094 0.00000 0.02392 0.02381 1.80405 A25 1.38308 0.00102 0.00000 0.02486 0.02473 1.40781 A26 2.07378 0.00015 0.00000 0.01378 0.01361 2.08739 A27 1.84638 0.00080 0.00000 0.02019 0.02003 1.86641 A28 1.45560 0.00086 0.00000 0.02140 0.02126 1.47686 A29 1.79373 -0.00198 0.00000 -0.03172 -0.03172 1.76201 A30 1.96630 -0.00195 0.00000 -0.03154 -0.03161 1.93468 A31 0.92793 -0.00092 0.00000 -0.00319 -0.00336 0.92458 A32 1.01150 -0.00063 0.00000 -0.00060 -0.00072 1.01078 A33 0.79904 -0.00080 0.00000 -0.00833 -0.00834 0.79070 A34 1.02101 -0.00061 0.00000 -0.00027 -0.00047 1.02055 A35 0.91799 -0.00033 0.00000 0.00330 0.00313 0.92112 A36 0.78999 -0.00082 0.00000 -0.00919 -0.00921 0.78078 A37 2.10676 0.00001 0.00000 -0.00356 -0.00454 2.10222 A38 2.09173 0.00015 0.00000 -0.00321 -0.00382 2.08791 A39 2.09842 0.00196 0.00000 0.03543 0.03529 2.13370 A40 2.04153 -0.00107 0.00000 -0.01197 -0.01242 2.02911 A41 2.22557 0.00045 0.00000 0.01672 0.01657 2.24214 A42 1.48297 0.00078 0.00000 0.01581 0.01584 1.49880 A43 1.43814 0.00077 0.00000 0.01550 0.01550 1.45364 A44 1.38707 -0.00031 0.00000 0.00301 0.00305 1.39013 A45 2.06559 0.00000 0.00000 0.00994 0.00987 2.07547 A46 0.84878 -0.00054 0.00000 -0.00236 -0.00257 0.84621 A47 0.83600 -0.00019 0.00000 0.00296 0.00281 0.83882 A48 0.73872 0.00002 0.00000 0.00417 0.00398 0.74270 A49 0.75165 -0.00021 0.00000 0.00208 0.00175 0.75340 A50 0.83983 -0.00022 0.00000 0.00305 0.00285 0.84268 A51 2.17017 -0.00074 0.00000 -0.00623 -0.00643 2.16374 A52 1.37996 0.00150 0.00000 0.03412 0.03450 1.41446 A53 0.86002 -0.00062 0.00000 -0.00352 -0.00378 0.85623 A54 1.53020 -0.00097 0.00000 -0.01475 -0.01460 1.51560 A55 1.29746 0.00184 0.00000 0.04715 0.04725 1.34471 A56 2.03635 0.00175 0.00000 0.03920 0.03896 2.07531 A57 2.10034 0.00136 0.00000 0.04343 0.04346 2.14381 A58 2.04126 -0.00099 0.00000 -0.00853 -0.00905 2.03221 A59 2.09952 0.00005 0.00000 -0.00244 -0.00299 2.09653 A60 2.12603 0.00037 0.00000 -0.00362 -0.00580 2.12023 A61 0.94090 -0.00104 0.00000 -0.00560 -0.00571 0.93519 A62 1.03735 -0.00083 0.00000 -0.00508 -0.00515 1.03220 A63 1.81181 -0.00205 0.00000 -0.03427 -0.03416 1.77765 A64 0.81899 -0.00094 0.00000 -0.01294 -0.01289 0.80611 A65 1.04631 -0.00081 0.00000 -0.00516 -0.00534 1.04097 A66 0.94783 -0.00058 0.00000 -0.00253 -0.00269 0.94513 A67 1.28573 0.00105 0.00000 0.03458 0.03444 1.32017 A68 2.00081 -0.00212 0.00000 -0.03687 -0.03691 1.96390 A69 0.80255 -0.00092 0.00000 -0.01144 -0.01141 0.79114 A70 1.98387 0.00017 0.00000 0.02126 0.02114 2.00501 A71 1.79446 -0.00185 0.00000 -0.03392 -0.03383 1.76064 A72 1.77283 0.00088 0.00000 0.02711 0.02695 1.79978 A73 2.02455 -0.00207 0.00000 -0.04079 -0.04072 1.98384 A74 1.37592 0.00097 0.00000 0.02862 0.02853 1.40445 A75 2.06183 -0.00054 0.00000 -0.00473 -0.00440 2.05742 A76 2.11822 0.00009 0.00000 -0.00205 -0.00377 2.11445 A77 2.08106 -0.00015 0.00000 -0.00270 -0.00235 2.07870 A78 0.83931 -0.00051 0.00000 -0.00059 -0.00074 0.83857 A79 0.84221 -0.00027 0.00000 0.00121 0.00108 0.84329 A80 2.17325 0.00074 0.00000 0.02534 0.02533 2.19858 A81 0.74040 -0.00001 0.00000 0.00358 0.00343 0.74383 A82 2.07608 0.00195 0.00000 0.03725 0.03721 2.11329 A83 1.44242 0.00108 0.00000 0.02351 0.02356 1.46599 A84 1.45016 -0.00062 0.00000 -0.00578 -0.00583 1.44433 A85 1.38452 0.00109 0.00000 0.02418 0.02431 1.40883 A86 2.13853 -0.00039 0.00000 -0.00085 -0.00099 2.13754 A87 2.10933 0.00005 0.00000 -0.00461 -0.00591 2.10342 A88 2.08935 0.00012 0.00000 -0.00252 -0.00292 2.08643 A89 2.04188 -0.00105 0.00000 -0.01151 -0.01187 2.03001 D1 3.08480 -0.00093 0.00000 -0.03145 -0.03128 3.05351 D2 -0.26052 -0.00365 0.00000 -0.07690 -0.07670 -0.33722 D3 -1.20228 -0.00114 0.00000 -0.02552 -0.02535 -1.22763 D4 -1.54366 -0.00098 0.00000 -0.02419 -0.02413 -1.56779 D5 0.15165 0.00272 0.00000 0.05735 0.05723 0.20888 D6 3.08952 0.00000 0.00000 0.01190 0.01182 3.10134 D7 2.14776 0.00250 0.00000 0.06327 0.06317 2.21093 D8 1.80637 0.00266 0.00000 0.06461 0.06439 1.87076 D9 -1.42403 -0.00091 0.00000 -0.02318 -0.02352 -1.44755 D10 1.51385 -0.00364 0.00000 -0.06863 -0.06893 1.44491 D11 0.57209 -0.00113 0.00000 -0.01725 -0.01759 0.55450 D12 0.23070 -0.00097 0.00000 -0.01592 -0.01636 0.21434 D13 -2.26463 0.00025 0.00000 -0.00387 -0.00395 -2.26858 D14 0.67324 -0.00247 0.00000 -0.04932 -0.04937 0.62388 D15 -0.26852 0.00004 0.00000 0.00205 0.00198 -0.26654 D16 -0.60990 0.00019 0.00000 0.00339 0.00320 -0.60670 D17 -2.59206 -0.00063 0.00000 -0.00233 -0.00275 -2.59481 D18 -3.05673 -0.00076 0.00000 -0.00120 -0.00162 -3.05835 D19 -2.17832 -0.00154 0.00000 -0.01565 -0.01616 -2.19448 D20 -1.99496 -0.00006 0.00000 -0.00073 -0.00099 -1.99595 D21 -2.45963 -0.00018 0.00000 0.00040 0.00014 -2.45949 D22 -1.58121 -0.00097 0.00000 -0.01405 -0.01440 -1.59562 D23 -2.99303 -0.00039 0.00000 -0.00849 -0.00846 -3.00149 D24 2.82548 -0.00052 0.00000 -0.00736 -0.00733 2.81815 D25 -2.57929 -0.00131 0.00000 -0.02181 -0.02187 -2.60116 D26 -2.09634 0.00006 0.00000 -0.00470 -0.00447 -2.10081 D27 3.13790 0.00060 0.00000 0.01133 0.01135 -3.13393 D28 0.31708 0.00407 0.00000 0.08114 0.08103 0.39811 D29 -1.34443 0.00315 0.00000 0.05692 0.05705 -1.28738 D30 -0.20724 -0.00214 0.00000 -0.03438 -0.03440 -0.24164 D31 -3.02806 0.00133 0.00000 0.03543 0.03528 -2.99278 D32 1.59361 0.00041 0.00000 0.01122 0.01130 1.60491 D33 -2.15762 -0.00186 0.00000 -0.04121 -0.04127 -2.19889 D34 1.30474 0.00161 0.00000 0.02860 0.02841 1.33315 D35 -0.35677 0.00069 0.00000 0.00439 0.00442 -0.35235 D36 -1.77933 -0.00223 0.00000 -0.04633 -0.04609 -1.82542 D37 1.68304 0.00124 0.00000 0.02348 0.02358 1.70662 D38 0.02153 0.00032 0.00000 -0.00074 -0.00040 0.02113 D39 2.55726 -0.00044 0.00000 -0.01186 -0.01198 2.54528 D40 1.53664 -0.00057 0.00000 -0.01525 -0.01510 1.52154 D41 1.94790 -0.00068 0.00000 -0.00552 -0.00590 1.94200 D42 -1.56224 -0.00103 0.00000 -0.01685 -0.01712 -1.57936 D43 -2.58286 -0.00117 0.00000 -0.02023 -0.02024 -2.60309 D44 -2.17159 -0.00127 0.00000 -0.01051 -0.01104 -2.18264 D45 -1.96564 -0.00018 0.00000 -0.00409 -0.00433 -1.96997 D46 -2.98626 -0.00032 0.00000 -0.00748 -0.00744 -2.99371 D47 -2.57500 -0.00043 0.00000 0.00225 0.00175 -2.57325 D48 -2.43028 -0.00028 0.00000 -0.00245 -0.00270 -2.43298 D49 2.83228 -0.00042 0.00000 -0.00584 -0.00582 2.82646 D50 -3.03964 -0.00052 0.00000 0.00389 0.00337 -3.03626 D51 -0.82839 -0.00065 0.00000 -0.00392 -0.00412 -0.83251 D52 2.45338 -0.00028 0.00000 -0.00800 -0.00796 2.44541 D53 -2.46780 0.00023 0.00000 0.00681 0.00686 -2.46094 D54 3.04482 -0.00003 0.00000 0.00328 0.00337 3.04819 D55 1.86629 -0.00082 0.00000 -0.02215 -0.02220 1.84410 D56 -3.05488 -0.00030 0.00000 -0.00734 -0.00737 -3.06225 D57 2.45773 -0.00056 0.00000 -0.01087 -0.01087 2.44687 D58 -3.07709 -0.00010 0.00000 -0.00324 -0.00324 -3.08033 D59 -1.71508 0.00042 0.00000 0.01158 0.01159 -1.70350 D60 -2.48565 0.00016 0.00000 0.00804 0.00809 -2.47756 D61 2.60696 0.00143 0.00000 0.02277 0.02294 2.62990 D62 1.59301 0.00105 0.00000 0.01796 0.01820 1.61121 D63 2.00832 0.00155 0.00000 0.02272 0.02309 2.03142 D64 -1.50676 0.00070 0.00000 0.01479 0.01479 -1.49197 D65 -2.52072 0.00032 0.00000 0.00998 0.01006 -2.51066 D66 -2.10540 0.00082 0.00000 0.01473 0.01495 -2.09045 D67 -3.13575 0.00031 0.00000 -0.00006 -0.00003 -3.13578 D68 2.13347 -0.00007 0.00000 -0.00487 -0.00476 2.12871 D69 2.54879 0.00043 0.00000 -0.00012 0.00013 2.54892 D70 -2.66524 0.00036 0.00000 -0.00155 -0.00143 -2.66667 D71 2.60399 -0.00002 0.00000 -0.00636 -0.00617 2.59782 D72 3.01931 0.00048 0.00000 -0.00160 -0.00128 3.01803 D73 2.54683 0.00064 0.00000 0.00405 0.00428 2.55111 D74 3.02801 0.00065 0.00000 0.00118 0.00149 3.02949 D75 1.99039 0.00186 0.00000 0.02947 0.02977 2.02016 D76 -2.15131 0.00090 0.00000 0.02196 0.02211 -2.12920 D77 -3.13309 0.00034 0.00000 -0.00012 -0.00006 -3.13316 D78 -2.65192 0.00035 0.00000 -0.00298 -0.00286 -2.65477 D79 2.59365 0.00155 0.00000 0.02530 0.02543 2.61908 D80 -1.54805 0.00060 0.00000 0.01779 0.01777 -1.53028 D81 2.14027 -0.00005 0.00000 -0.00589 -0.00571 2.13456 D82 2.62145 -0.00004 0.00000 -0.00876 -0.00851 2.61294 D83 1.58383 0.00117 0.00000 0.01953 0.01978 1.60361 D84 -2.55787 0.00021 0.00000 0.01202 0.01212 -2.54575 D85 -1.97511 -0.00006 0.00000 -0.00750 -0.00740 -1.98251 D86 -0.97710 -0.00004 0.00000 0.01156 0.01123 -0.96587 D87 0.57611 -0.00105 0.00000 -0.01492 -0.01513 0.56097 D88 0.22967 -0.00086 0.00000 -0.01258 -0.01301 0.21666 D89 -1.35759 -0.00067 0.00000 -0.02352 -0.02389 -1.38148 D90 1.55800 -0.00369 0.00000 -0.07168 -0.07193 1.48607 D91 -1.23797 -0.00107 0.00000 -0.02210 -0.02196 -1.25993 D92 -1.58441 -0.00088 0.00000 -0.01977 -0.01983 -1.60425 D93 3.11151 -0.00068 0.00000 -0.03070 -0.03071 3.08080 D94 -0.25608 -0.00371 0.00000 -0.07886 -0.07876 -0.33484 D95 2.10303 0.00250 0.00000 0.06669 0.06660 2.16963 D96 1.75659 0.00269 0.00000 0.06902 0.06872 1.82531 D97 0.16933 0.00289 0.00000 0.05809 0.05784 0.22717 D98 3.08492 -0.00014 0.00000 0.00993 0.00980 3.09472 D99 -0.37291 0.00074 0.00000 0.00405 0.00419 -0.36872 D100 -2.10447 -0.00209 0.00000 -0.05025 -0.05024 -2.15471 D101 1.35586 0.00130 0.00000 0.01958 0.01946 1.37532 D102 0.01971 0.00029 0.00000 -0.00381 -0.00323 0.01648 D103 -1.71185 -0.00255 0.00000 -0.05811 -0.05767 -1.76951 D104 1.74849 0.00085 0.00000 0.01171 0.01203 1.76052 D105 -1.42067 0.00351 0.00000 0.06700 0.06713 -1.35354 D106 3.13096 0.00068 0.00000 0.01270 0.01269 -3.13953 D107 0.30811 0.00407 0.00000 0.08253 0.08239 0.39050 D108 1.49249 0.00041 0.00000 0.01807 0.01825 1.51074 D109 -0.23906 -0.00243 0.00000 -0.03624 -0.03619 -0.27525 D110 -3.06192 0.00097 0.00000 0.03359 0.03351 -3.02841 Item Value Threshold Converged? Maximum Force 0.005638 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.100337 0.001800 NO RMS Displacement 0.013468 0.001200 NO Predicted change in Energy=-7.873518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296891 0.233110 -0.533871 2 1 0 -1.235797 -0.275144 -0.414843 3 1 0 -0.342610 1.299287 -0.638001 4 6 0 0.828233 -0.478340 -0.877246 5 1 0 1.741320 0.053570 -1.072687 6 6 0 0.875799 -1.848178 -0.687628 7 1 0 1.756349 -2.403102 -0.948929 8 1 0 -0.038800 -2.408165 -0.628962 9 6 0 0.140739 0.351855 1.576172 10 1 0 1.091467 0.851047 1.516404 11 1 0 -0.713569 0.972669 1.761656 12 6 0 0.086762 -1.010769 1.741550 13 1 0 -0.879235 -1.464871 1.853896 14 6 0 1.175380 -1.810297 1.447983 15 1 0 1.121449 -2.873479 1.579110 16 1 0 2.160659 -1.380994 1.437158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074260 0.000000 3 H 1.072226 1.823847 0.000000 4 C 1.374762 2.124930 2.141978 0.000000 5 H 2.115860 3.066601 2.466481 1.074641 0.000000 6 C 2.393868 2.647203 3.375429 1.383718 2.124628 7 H 3.367148 3.710309 4.267317 2.138048 2.459834 8 H 2.655557 2.455285 3.719890 2.130168 3.070156 9 C 2.158217 2.500424 2.456383 2.679763 3.109226 10 H 2.552060 3.227101 2.626586 2.750658 2.785977 11 H 2.447450 2.562598 2.450029 3.383251 3.860664 12 C 2.621444 2.634452 3.344097 2.773329 3.433703 13 H 2.987255 2.586458 3.760065 3.368654 4.211634 14 C 3.204814 3.411830 4.040437 2.702093 3.185602 15 H 4.015878 4.035320 4.946820 3.443306 3.997985 16 H 3.539751 4.023522 4.213852 2.818973 2.921154 6 7 8 9 10 6 C 0.000000 7 H 1.073121 0.000000 8 H 1.074019 1.823449 0.000000 9 C 3.241180 4.071378 3.537310 0.000000 10 H 3.491430 4.136354 4.062334 1.075476 0.000000 11 H 4.059835 4.984336 4.195284 1.072221 1.825677 12 C 2.687887 3.459016 2.754598 1.373684 2.127553 13 H 3.112300 3.960103 2.785807 2.101897 3.059582 14 C 2.156853 2.536559 2.478987 2.400378 2.663545 15 H 2.499937 2.648648 2.537376 3.371139 3.725174 16 H 2.526626 2.627086 3.187719 2.664989 2.476178 11 12 13 14 15 11 H 0.000000 12 C 2.138916 0.000000 13 H 2.444904 1.073303 0.000000 14 C 3.378079 1.382214 2.122623 0.000000 15 H 4.265381 2.136973 2.462199 1.072595 0.000000 16 H 3.729104 2.128561 3.069473 1.074799 1.824176 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 0.821198 -1.329792 0.295840 2 1 0 0.628967 -1.286006 1.351854 3 1 0 0.852269 -2.307975 -0.142179 4 6 0 1.333610 -0.231462 -0.353063 5 1 0 1.597206 -0.316004 -1.391438 6 6 0 1.237064 1.026310 0.215589 7 1 0 1.630603 1.885024 -0.293650 8 1 0 1.110688 1.120425 1.277987 9 6 0 -1.229104 -1.012935 -0.298942 10 1 0 -1.093729 -1.037027 -1.365592 11 1 0 -1.548637 -1.926538 0.162455 12 6 0 -1.313547 0.190384 0.358249 13 1 0 -1.505619 0.173253 1.414087 14 6 0 -0.849115 1.355916 -0.221711 15 1 0 -0.918411 2.289738 0.301389 16 1 0 -0.753973 1.414588 -1.290682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5605476 3.9496416 2.4810643 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 231.2703893283 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) = -231.608185362 A.U. after 13 cycles Convg = 0.2084D-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 0.012436583 0.006686079 0.012476862 2 1 0.000157918 0.002475665 -0.003599612 3 1 -0.001241791 0.000065495 -0.006842941 4 6 -0.006818400 -0.003129079 -0.021467266 5 1 -0.000235872 -0.000200447 -0.001762190 6 6 0.008859391 0.006429254 0.017470614 7 1 -0.000863796 -0.001038085 -0.002292493 8 1 0.001460124 -0.000499265 -0.003668044 9 6 -0.009875851 -0.006040847 -0.015064995 10 1 -0.002447083 0.000125211 0.001764082 11 1 0.000838787 0.000277999 0.006757753 12 6 0.007045950 0.001362603 0.024328518 13 1 -0.000201417 -0.002090098 0.003710373 14 6 -0.009662133 -0.002232608 -0.017135872 15 1 0.001353641 -0.000307999 0.003498136 16 1 -0.000806049 -0.001883876 0.001827075 ------------------------------------------------------------------- Cartesian Forces: Max 0.024328518 RMS 0.007749453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003825417 RMS 0.001045864 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 --- -0.02443 0.00337 0.00420 0.00475 0.00745 Eigenvalues --- 0.00834 0.00869 0.00952 0.01001 0.01015 Eigenvalues --- 0.01066 0.01076 0.01193 0.01253 0.01401 Eigenvalues --- 0.01489 0.01785 0.01853 0.02180 0.02579 Eigenvalues --- 0.03337 0.03612 0.03845 0.04744 0.05724 Eigenvalues --- 0.06096 0.06230 0.07591 0.15565 0.21291 Eigenvalues --- 0.23051 0.25114 0.26003 0.26622 0.27132 Eigenvalues --- 0.28654 0.31863 0.32046 0.32574 0.33261 Eigenvalues --- 0.33639 0.40478 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R25 R9 1 -0.29973 0.29101 -0.19235 0.17992 -0.17839 R24 R23 R27 R11 R6 1 0.16912 0.16500 0.16187 -0.15874 -0.15121 RFO step: Lambda0=2.692648825D-05 Lambda=-1.10556790D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.01351886 RMS(Int)= 0.00041417 Iteration 2 RMS(Cart)= 0.00019713 RMS(Int)= 0.00035086 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00035086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 0.00006 0.00000 -0.00008 -0.00010 2.02996 R2 2.02621 -0.00020 0.00000 0.00179 0.00210 2.02831 R3 2.59792 -0.00067 0.00000 0.00641 0.00686 2.60478 R4 4.07844 -0.00126 0.00000 -0.07044 -0.07036 4.00808 R5 4.82269 -0.00237 0.00000 -0.08365 -0.08380 4.73889 R6 4.62501 0.00150 0.00000 0.01954 0.01939 4.64440 R7 4.95381 0.00181 0.00000 0.03439 0.03433 4.98814 R8 5.64509 0.00309 0.00000 0.09815 0.09757 5.74267 R9 4.72512 -0.00190 0.00000 -0.06463 -0.06491 4.66020 R10 4.97839 0.00192 0.00000 0.04760 0.04782 5.02621 R11 4.64189 0.00156 0.00000 0.01983 0.01971 4.66160 R12 2.03078 0.00002 0.00000 0.00069 0.00069 2.03146 R13 2.61485 -0.00084 0.00000 0.00237 0.00296 2.61780 R14 5.06402 0.00111 0.00000 0.00751 0.00731 5.07133 R15 5.19799 0.00080 0.00000 0.00307 0.00315 5.20114 R16 5.24083 0.00383 0.00000 0.08607 0.08582 5.32666 R17 5.10622 0.00077 0.00000 0.00911 0.00891 5.11513 R18 5.32709 0.00087 0.00000 0.00655 0.00651 5.33360 R19 2.02790 0.00009 0.00000 0.00174 0.00169 2.02959 R20 2.02960 0.00010 0.00000 0.00008 0.00000 2.02961 R21 5.07937 0.00079 0.00000 0.01257 0.01230 5.09167 R22 4.07586 -0.00203 0.00000 -0.06960 -0.06947 4.00639 R23 4.72420 0.00012 0.00000 -0.01215 -0.01209 4.71211 R24 4.77463 -0.00244 0.00000 -0.07290 -0.07291 4.70172 R25 4.79340 -0.00043 0.00000 -0.03037 -0.03028 4.76312 R26 5.20544 0.00137 0.00000 0.02852 0.02864 5.23408 R27 4.68461 -0.00192 0.00000 -0.05307 -0.05313 4.63148 R28 2.03235 -0.00009 0.00000 -0.00068 -0.00056 2.03180 R29 2.02620 -0.00011 0.00000 0.00194 0.00227 2.02848 R30 2.59589 -0.00085 0.00000 0.00663 0.00756 2.60345 R31 2.02825 -0.00010 0.00000 0.00175 0.00215 2.03040 R32 2.61201 -0.00073 0.00000 0.00276 0.00328 2.61528 R33 2.02691 0.00007 0.00000 0.00202 0.00203 2.02894 R34 2.03108 0.00004 0.00000 -0.00015 -0.00022 2.03086 A1 2.03079 -0.00070 0.00000 -0.01018 -0.01108 2.01971 A2 2.09223 -0.00012 0.00000 -0.00572 -0.00649 2.08575 A3 2.09557 -0.00019 0.00000 0.00814 0.00801 2.10358 A4 1.46082 -0.00043 0.00000 -0.00499 -0.00468 1.45614 A5 1.01471 0.00040 0.00000 0.01683 0.01695 1.03166 A6 2.12378 0.00013 0.00000 -0.00635 -0.00807 2.11571 A7 1.43079 0.00125 0.00000 0.03445 0.03474 1.46553 A8 1.35242 0.00149 0.00000 0.04824 0.04839 1.40081 A9 2.16804 0.00109 0.00000 0.04269 0.04272 2.21075 A10 2.25818 0.00070 0.00000 0.03335 0.03339 2.29157 A11 2.12937 0.00104 0.00000 0.02897 0.02851 2.15789 A12 1.63588 0.00069 0.00000 0.01424 0.01415 1.65003 A13 0.78034 -0.00082 0.00000 -0.01521 -0.01557 0.76477 A14 0.74652 -0.00009 0.00000 0.00433 0.00399 0.75051 A15 0.84723 -0.00018 0.00000 0.00388 0.00365 0.85088 A16 1.16094 -0.00049 0.00000 -0.00613 -0.00634 1.15460 A17 0.86869 -0.00050 0.00000 -0.00559 -0.00587 0.86283 A18 0.91331 -0.00074 0.00000 -0.01462 -0.01468 0.89862 A19 2.07677 -0.00024 0.00000 -0.00411 -0.00394 2.07282 A20 2.10159 -0.00002 0.00000 -0.00218 -0.00338 2.09822 A21 1.71662 -0.00096 0.00000 -0.02103 -0.02101 1.69561 A22 1.92568 -0.00110 0.00000 -0.02530 -0.02530 1.90038 A23 2.07798 -0.00016 0.00000 -0.00238 -0.00208 2.07589 A24 1.80405 0.00075 0.00000 0.02566 0.02554 1.82959 A25 1.40781 0.00083 0.00000 0.02613 0.02599 1.43380 A26 2.08739 0.00020 0.00000 0.01530 0.01510 2.10249 A27 1.86641 0.00061 0.00000 0.02006 0.01990 1.88631 A28 1.47686 0.00066 0.00000 0.02059 0.02045 1.49731 A29 1.76201 -0.00138 0.00000 -0.02861 -0.02860 1.73341 A30 1.93468 -0.00140 0.00000 -0.02838 -0.02845 1.90623 A31 0.92458 -0.00048 0.00000 -0.00095 -0.00111 0.92346 A32 1.01078 -0.00032 0.00000 0.00208 0.00196 1.01274 A33 0.79070 -0.00057 0.00000 -0.00724 -0.00726 0.78344 A34 1.02055 -0.00033 0.00000 0.00138 0.00120 1.02174 A35 0.92112 -0.00014 0.00000 0.00513 0.00498 0.92610 A36 0.78078 -0.00051 0.00000 -0.00723 -0.00727 0.77351 A37 2.10222 -0.00002 0.00000 -0.00519 -0.00603 2.09620 A38 2.08791 -0.00009 0.00000 -0.00418 -0.00475 2.08317 A39 2.13370 0.00142 0.00000 0.03304 0.03289 2.16659 A40 2.02911 -0.00074 0.00000 -0.01242 -0.01287 2.01624 A41 2.24214 0.00045 0.00000 0.01570 0.01560 2.25774 A42 1.49880 0.00054 0.00000 0.01394 0.01401 1.51281 A43 1.45364 0.00059 0.00000 0.01343 0.01344 1.46709 A44 1.39013 -0.00007 0.00000 0.00477 0.00482 1.39495 A45 2.07547 0.00014 0.00000 0.01225 0.01221 2.08768 A46 0.84621 -0.00023 0.00000 -0.00113 -0.00133 0.84488 A47 0.83882 -0.00007 0.00000 0.00392 0.00381 0.84263 A48 0.74270 0.00005 0.00000 0.00461 0.00444 0.74714 A49 0.75340 -0.00016 0.00000 0.00202 0.00168 0.75509 A50 0.84268 -0.00013 0.00000 0.00391 0.00374 0.84643 A51 2.16374 -0.00047 0.00000 -0.00476 -0.00494 2.15880 A52 1.41446 0.00118 0.00000 0.03403 0.03448 1.44894 A53 0.85623 -0.00039 0.00000 -0.00227 -0.00253 0.85371 A54 1.51560 -0.00062 0.00000 -0.01408 -0.01387 1.50172 A55 1.34471 0.00145 0.00000 0.04800 0.04813 1.39283 A56 2.07531 0.00133 0.00000 0.04014 0.03988 2.11519 A57 2.14381 0.00115 0.00000 0.04515 0.04525 2.18905 A58 2.03221 -0.00069 0.00000 -0.00986 -0.01052 2.02169 A59 2.09653 -0.00007 0.00000 -0.00456 -0.00516 2.09137 A60 2.12023 0.00009 0.00000 -0.00736 -0.00959 2.11063 A61 0.93519 -0.00055 0.00000 -0.00355 -0.00365 0.93154 A62 1.03220 -0.00046 0.00000 -0.00288 -0.00296 1.02924 A63 1.77765 -0.00141 0.00000 -0.03186 -0.03174 1.74590 A64 0.80611 -0.00065 0.00000 -0.01179 -0.01176 0.79435 A65 1.04097 -0.00046 0.00000 -0.00372 -0.00390 1.03707 A66 0.94513 -0.00031 0.00000 -0.00092 -0.00109 0.94405 A67 1.32017 0.00097 0.00000 0.04072 0.04056 1.36073 A68 1.96390 -0.00153 0.00000 -0.03462 -0.03467 1.92924 A69 0.79114 -0.00058 0.00000 -0.00979 -0.00978 0.78136 A70 2.00501 0.00034 0.00000 0.02759 0.02746 2.03247 A71 1.76064 -0.00124 0.00000 -0.03207 -0.03202 1.72862 A72 1.79978 0.00076 0.00000 0.03062 0.03046 1.83024 A73 1.98384 -0.00146 0.00000 -0.03930 -0.03927 1.94457 A74 1.40445 0.00082 0.00000 0.03174 0.03169 1.43614 A75 2.05742 -0.00033 0.00000 -0.00229 -0.00182 2.05561 A76 2.11445 0.00001 0.00000 -0.00398 -0.00566 2.10879 A77 2.07870 -0.00018 0.00000 -0.00337 -0.00290 2.07580 A78 0.83857 -0.00020 0.00000 0.00084 0.00071 0.83928 A79 0.84329 -0.00012 0.00000 0.00223 0.00213 0.84542 A80 2.19858 0.00072 0.00000 0.02573 0.02576 2.22434 A81 0.74383 0.00004 0.00000 0.00406 0.00393 0.74776 A82 2.11329 0.00144 0.00000 0.03618 0.03613 2.14942 A83 1.46599 0.00080 0.00000 0.02242 0.02249 1.48848 A84 1.44433 -0.00034 0.00000 -0.00632 -0.00635 1.43797 A85 1.40883 0.00088 0.00000 0.02357 0.02370 1.43253 A86 2.13754 -0.00019 0.00000 -0.00102 -0.00113 2.13641 A87 2.10342 0.00000 0.00000 -0.00639 -0.00761 2.09581 A88 2.08643 -0.00012 0.00000 -0.00338 -0.00372 2.08271 A89 2.03001 -0.00071 0.00000 -0.01195 -0.01227 2.01774 D1 3.05351 -0.00089 0.00000 -0.03754 -0.03732 3.01619 D2 -0.33722 -0.00280 0.00000 -0.07736 -0.07713 -0.41434 D3 -1.22763 -0.00090 0.00000 -0.02909 -0.02891 -1.25654 D4 -1.56779 -0.00083 0.00000 -0.02912 -0.02900 -1.59679 D5 0.20888 0.00198 0.00000 0.05279 0.05257 0.26145 D6 3.10134 0.00008 0.00000 0.01297 0.01276 3.11410 D7 2.21093 0.00197 0.00000 0.06124 0.06098 2.27191 D8 1.87076 0.00204 0.00000 0.06121 0.06089 1.93166 D9 -1.44755 -0.00082 0.00000 -0.02789 -0.02825 -1.47580 D10 1.44491 -0.00273 0.00000 -0.06771 -0.06806 1.37685 D11 0.55450 -0.00084 0.00000 -0.01944 -0.01984 0.53466 D12 0.21434 -0.00077 0.00000 -0.01947 -0.01993 0.19441 D13 -2.26858 0.00009 0.00000 -0.00622 -0.00618 -2.27476 D14 0.62388 -0.00182 0.00000 -0.04604 -0.04599 0.57789 D15 -0.26654 0.00007 0.00000 0.00223 0.00223 -0.26431 D16 -0.60670 0.00014 0.00000 0.00220 0.00214 -0.60456 D17 -2.59481 -0.00042 0.00000 -0.00100 -0.00136 -2.59617 D18 -3.05835 -0.00046 0.00000 0.00041 0.00005 -3.05830 D19 -2.19448 -0.00110 0.00000 -0.01315 -0.01365 -2.20813 D20 -1.99595 -0.00012 0.00000 -0.00308 -0.00332 -1.99927 D21 -2.45949 -0.00016 0.00000 -0.00167 -0.00190 -2.46139 D22 -1.59562 -0.00080 0.00000 -0.01523 -0.01560 -1.61122 D23 -3.00149 -0.00033 0.00000 -0.01030 -0.01025 -3.01174 D24 2.81815 -0.00037 0.00000 -0.00889 -0.00883 2.80932 D25 -2.60116 -0.00101 0.00000 -0.02245 -0.02253 -2.62369 D26 -2.10081 0.00004 0.00000 -0.00138 -0.00123 -2.10204 D27 -3.13393 0.00040 0.00000 0.01144 0.01151 -3.12242 D28 0.39811 0.00303 0.00000 0.07790 0.07779 0.47590 D29 -1.28738 0.00228 0.00000 0.05308 0.05319 -1.23419 D30 -0.24164 -0.00152 0.00000 -0.02865 -0.02863 -0.27027 D31 -2.99278 0.00111 0.00000 0.03781 0.03765 -2.95514 D32 1.60491 0.00035 0.00000 0.01300 0.01305 1.61796 D33 -2.19889 -0.00144 0.00000 -0.03961 -0.03961 -2.23851 D34 1.33315 0.00119 0.00000 0.02686 0.02666 1.35981 D35 -0.35235 0.00043 0.00000 0.00204 0.00207 -0.35028 D36 -1.82542 -0.00168 0.00000 -0.04338 -0.04314 -1.86856 D37 1.70662 0.00095 0.00000 0.02308 0.02313 1.72975 D38 0.02113 0.00019 0.00000 -0.00174 -0.00146 0.01967 D39 2.54528 -0.00042 0.00000 -0.01449 -0.01465 2.53063 D40 1.52154 -0.00046 0.00000 -0.01669 -0.01654 1.50500 D41 1.94200 -0.00049 0.00000 -0.00524 -0.00567 1.93633 D42 -1.57936 -0.00087 0.00000 -0.01893 -0.01922 -1.59857 D43 -2.60309 -0.00091 0.00000 -0.02113 -0.02111 -2.62421 D44 -2.18264 -0.00094 0.00000 -0.00968 -0.01023 -2.19287 D45 -1.96997 -0.00025 0.00000 -0.00790 -0.00812 -1.97809 D46 -2.99371 -0.00029 0.00000 -0.01010 -0.01001 -3.00372 D47 -2.57325 -0.00032 0.00000 0.00135 0.00086 -2.57239 D48 -2.43298 -0.00026 0.00000 -0.00619 -0.00641 -2.43939 D49 2.82646 -0.00030 0.00000 -0.00838 -0.00830 2.81816 D50 -3.03626 -0.00034 0.00000 0.00306 0.00257 -3.03369 D51 -0.83251 -0.00046 0.00000 -0.00534 -0.00550 -0.83801 D52 2.44541 -0.00024 0.00000 -0.00775 -0.00770 2.43771 D53 -2.46094 0.00024 0.00000 0.00808 0.00815 -2.45279 D54 3.04819 0.00006 0.00000 0.00718 0.00729 3.05547 D55 1.84410 -0.00070 0.00000 -0.02438 -0.02443 1.81967 D56 -3.06225 -0.00021 0.00000 -0.00854 -0.00858 -3.07083 D57 2.44687 -0.00040 0.00000 -0.00945 -0.00944 2.43743 D58 -3.08033 -0.00005 0.00000 -0.00435 -0.00433 -3.08466 D59 -1.70350 0.00043 0.00000 0.01149 0.01152 -1.69198 D60 -2.47756 0.00025 0.00000 0.01058 0.01065 -2.46690 D61 2.62990 0.00104 0.00000 0.02341 0.02353 2.65343 D62 1.61121 0.00081 0.00000 0.01913 0.01934 1.63055 D63 2.03142 0.00113 0.00000 0.02390 0.02425 2.05567 D64 -1.49197 0.00055 0.00000 0.01670 0.01671 -1.47526 D65 -2.51066 0.00033 0.00000 0.01242 0.01252 -2.49814 D66 -2.09045 0.00065 0.00000 0.01719 0.01743 -2.07302 D67 -3.13578 0.00016 0.00000 -0.00112 -0.00110 -3.13688 D68 2.12871 -0.00007 0.00000 -0.00539 -0.00529 2.12342 D69 2.54892 0.00025 0.00000 -0.00062 -0.00039 2.54854 D70 -2.66667 0.00013 0.00000 -0.00250 -0.00240 -2.66907 D71 2.59782 -0.00009 0.00000 -0.00677 -0.00659 2.59123 D72 3.01803 0.00023 0.00000 -0.00200 -0.00168 3.01635 D73 2.55111 0.00040 0.00000 0.00246 0.00265 2.55376 D74 3.02949 0.00035 0.00000 -0.00069 -0.00043 3.02907 D75 2.02016 0.00134 0.00000 0.02981 0.03008 2.05023 D76 -2.12920 0.00077 0.00000 0.02605 0.02622 -2.10298 D77 -3.13316 0.00018 0.00000 -0.00147 -0.00143 -3.13459 D78 -2.65477 0.00013 0.00000 -0.00462 -0.00451 -2.65928 D79 2.61908 0.00112 0.00000 0.02589 0.02600 2.64507 D80 -1.53028 0.00055 0.00000 0.02212 0.02214 -1.50814 D81 2.13456 -0.00004 0.00000 -0.00674 -0.00659 2.12797 D82 2.61294 -0.00009 0.00000 -0.00989 -0.00967 2.60328 D83 1.60361 0.00090 0.00000 0.02062 0.02084 1.62445 D84 -2.54575 0.00033 0.00000 0.01685 0.01698 -2.52877 D85 -1.98251 -0.00009 0.00000 -0.00672 -0.00668 -1.98920 D86 -0.96587 0.00007 0.00000 0.01144 0.01115 -0.95472 D87 0.56097 -0.00075 0.00000 -0.01728 -0.01760 0.54337 D88 0.21666 -0.00066 0.00000 -0.01622 -0.01668 0.19998 D89 -1.38148 -0.00073 0.00000 -0.03259 -0.03296 -1.41444 D90 1.48607 -0.00279 0.00000 -0.07270 -0.07297 1.41310 D91 -1.25993 -0.00084 0.00000 -0.02454 -0.02441 -1.28434 D92 -1.60425 -0.00075 0.00000 -0.02349 -0.02349 -1.62774 D93 3.08080 -0.00082 0.00000 -0.03986 -0.03977 3.04103 D94 -0.33484 -0.00288 0.00000 -0.07997 -0.07978 -0.41462 D95 2.16963 0.00204 0.00000 0.06662 0.06637 2.23600 D96 1.82531 0.00213 0.00000 0.06767 0.06729 1.89260 D97 0.22717 0.00206 0.00000 0.05130 0.05101 0.27818 D98 3.09472 0.00000 0.00000 0.01119 0.01100 3.10572 D99 -0.36872 0.00050 0.00000 0.00279 0.00296 -0.36576 D100 -2.15471 -0.00166 0.00000 -0.04998 -0.04991 -2.20462 D101 1.37532 0.00093 0.00000 0.01647 0.01638 1.39169 D102 0.01648 0.00021 0.00000 -0.00393 -0.00337 0.01310 D103 -1.76951 -0.00195 0.00000 -0.05669 -0.05624 -1.82575 D104 1.76052 0.00064 0.00000 0.00976 0.01004 1.77056 D105 -1.35354 0.00262 0.00000 0.06603 0.06611 -1.28744 D106 -3.13953 0.00046 0.00000 0.01327 0.01324 -3.12629 D107 0.39050 0.00305 0.00000 0.07972 0.07952 0.47002 D108 1.51074 0.00051 0.00000 0.02561 0.02581 1.53654 D109 -0.27525 -0.00165 0.00000 -0.02716 -0.02706 -0.30231 D110 -3.02841 0.00094 0.00000 0.03930 0.03922 -2.98919 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.106003 0.001800 NO RMS Displacement 0.013501 0.001200 NO Predicted change in Energy=-5.689349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280100 0.246326 -0.521577 2 1 0 -1.225082 -0.253972 -0.418478 3 1 0 -0.328840 1.308752 -0.666243 4 6 0 0.832827 -0.475453 -0.896265 5 1 0 1.744409 0.052932 -1.109479 6 6 0 0.886778 -1.841102 -0.670213 7 1 0 1.762001 -2.398743 -0.946855 8 1 0 -0.026733 -2.404367 -0.628375 9 6 0 0.122377 0.343547 1.558602 10 1 0 1.069105 0.850256 1.504144 11 1 0 -0.725805 0.960333 1.787511 12 6 0 0.084767 -1.017807 1.766737 13 1 0 -0.876419 -1.476093 1.909990 14 6 0 1.164103 -1.816538 1.431515 15 1 0 1.116562 -2.877994 1.585843 16 1 0 2.151304 -1.391879 1.424906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074206 0.000000 3 H 1.073338 1.818446 0.000000 4 C 1.378391 2.124223 2.141441 0.000000 5 H 2.116995 3.064238 2.464123 1.075004 0.000000 6 C 2.396049 2.653735 3.376289 1.385282 2.125053 7 H 3.368594 3.715090 4.265663 2.136578 2.457126 8 H 2.664915 2.470688 3.725582 2.128689 3.067038 9 C 2.120986 2.466073 2.466810 2.683630 3.135937 10 H 2.507714 3.190468 2.622031 2.752325 2.814744 11 H 2.457712 2.567138 2.509958 3.419572 3.913808 12 C 2.639610 2.659758 3.391658 2.818745 3.489057 13 H 3.038888 2.652717 3.833039 3.434803 4.280637 14 C 3.186801 3.401807 4.049309 2.706808 3.207542 15 H 4.019111 4.047974 4.968896 3.466059 4.031040 16 H 3.519124 4.011593 4.221069 2.822419 2.945530 6 7 8 9 10 6 C 0.000000 7 H 1.074015 0.000000 8 H 1.074021 1.816873 0.000000 9 C 3.213195 4.060276 3.515130 0.000000 10 H 3.464748 4.128377 4.042409 1.075181 0.000000 11 H 4.060649 4.994930 4.200764 1.073423 1.820472 12 C 2.694395 3.476159 2.769756 1.377686 2.127801 13 H 3.146355 3.996762 2.833189 2.105268 3.059685 14 C 2.120089 2.520534 2.450874 2.401523 2.669474 15 H 2.493539 2.657223 2.536574 3.371568 3.729447 16 H 2.488042 2.605875 3.159896 2.673224 2.490904 11 12 13 14 15 11 H 0.000000 12 C 2.137871 0.000000 13 H 2.444147 1.074441 0.000000 14 C 3.377795 1.383948 2.123340 0.000000 15 H 4.262363 2.134859 2.458123 1.073670 0.000000 16 H 3.733918 2.127759 3.067492 1.074683 1.818002 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 0.873605 -1.287617 0.293927 2 1 0 0.673900 -1.262541 1.349108 3 1 0 1.004533 -2.263954 -0.132309 4 6 0 1.370128 -0.163225 -0.329908 5 1 0 1.675549 -0.234433 -1.358149 6 6 0 1.161037 1.090042 0.222007 7 1 0 1.533522 1.966383 -0.274772 8 1 0 1.026057 1.182041 1.283533 9 6 0 -1.152406 -1.078465 -0.297780 10 1 0 -1.000923 -1.105794 -1.361886 11 1 0 -1.474977 -1.997915 0.152548 12 6 0 -1.353483 0.128692 0.334959 13 1 0 -1.595146 0.111240 1.381725 14 6 0 -0.899226 1.308649 -0.227771 15 1 0 -1.050040 2.241223 0.282452 16 1 0 -0.790404 1.375293 -1.294852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5749687 3.9543463 2.4738898 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 231.2585437105 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) = -231.613812305 A.U. after 13 cycles Convg = 0.1775D-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 0.008426014 0.005212739 0.009266816 2 1 0.000092500 0.002036837 -0.002813581 3 1 -0.000621664 -0.000159347 -0.004463191 4 6 -0.004643261 -0.002445196 -0.012461339 5 1 -0.000240943 -0.000289601 -0.001652709 6 6 0.006083064 0.004133453 0.012423136 7 1 -0.000573933 -0.000676414 -0.001320057 8 1 0.001073741 -0.000347142 -0.002600302 9 6 -0.007536656 -0.004087874 -0.011007069 10 1 -0.001968744 0.000072726 0.001287892 11 1 0.000816000 0.000089782 0.004376181 12 6 0.004926516 0.001420304 0.014423559 13 1 0.000384962 -0.001614662 0.003395196 14 6 -0.006596818 -0.001863547 -0.012168281 15 1 0.001042204 -0.000140278 0.002151733 16 1 -0.000662980 -0.001341781 0.001162016 ------------------------------------------------------------------- Cartesian Forces: Max 0.014423559 RMS 0.005192463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002228568 RMS 0.000708810 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 --- -0.02430 0.00333 0.00424 0.00528 0.00741 Eigenvalues --- 0.00831 0.00866 0.00940 0.00995 0.01015 Eigenvalues --- 0.01068 0.01074 0.01187 0.01242 0.01407 Eigenvalues --- 0.01501 0.01773 0.01845 0.02161 0.02588 Eigenvalues --- 0.03303 0.03580 0.03807 0.04720 0.05670 Eigenvalues --- 0.06033 0.06136 0.07440 0.15456 0.21221 Eigenvalues --- 0.22939 0.24984 0.25900 0.26532 0.26979 Eigenvalues --- 0.28553 0.31741 0.31937 0.32370 0.33136 Eigenvalues --- 0.33542 0.40476 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R25 R9 1 -0.30084 0.29460 -0.19125 0.18106 -0.17827 R24 R23 R27 R11 R6 1 0.17116 0.16588 0.16393 -0.16010 -0.15248 RFO step: Lambda0=1.085558225D-05 Lambda=-6.63643480D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.01364516 RMS(Int)= 0.00040529 Iteration 2 RMS(Cart)= 0.00018912 RMS(Int)= 0.00033888 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 -0.00001 0.00000 -0.00007 -0.00003 2.02992 R2 2.02831 -0.00014 0.00000 0.00182 0.00209 2.03040 R3 2.60478 -0.00015 0.00000 0.00738 0.00776 2.61254 R4 4.00808 -0.00109 0.00000 -0.07502 -0.07494 3.93314 R5 4.73889 -0.00174 0.00000 -0.08644 -0.08653 4.65236 R6 4.64440 0.00079 0.00000 0.01114 0.01099 4.65540 R7 4.98814 0.00110 0.00000 0.02827 0.02819 5.01633 R8 5.74267 0.00210 0.00000 0.10381 0.10302 5.84569 R9 4.66020 -0.00133 0.00000 -0.06238 -0.06264 4.59756 R10 5.02621 0.00140 0.00000 0.05487 0.05503 5.08124 R11 4.66160 0.00085 0.00000 0.00969 0.00967 4.67127 R12 2.03146 -0.00002 0.00000 0.00064 0.00064 2.03211 R13 2.61780 -0.00031 0.00000 0.00350 0.00404 2.62184 R14 5.07133 0.00055 0.00000 -0.00271 -0.00299 5.06833 R15 5.20114 0.00044 0.00000 -0.00129 -0.00120 5.19994 R16 5.32666 0.00223 0.00000 0.06774 0.06755 5.39421 R17 5.11513 0.00033 0.00000 -0.00445 -0.00458 5.11055 R18 5.33360 0.00043 0.00000 -0.00665 -0.00667 5.32693 R19 2.02959 0.00014 0.00000 0.00158 0.00150 2.03110 R20 2.02961 0.00003 0.00000 0.00018 0.00015 2.02976 R21 5.09167 0.00038 0.00000 0.00206 0.00181 5.09348 R22 4.00639 -0.00159 0.00000 -0.07594 -0.07584 3.93055 R23 4.71211 -0.00010 0.00000 -0.02163 -0.02157 4.69054 R24 4.70172 -0.00175 0.00000 -0.07715 -0.07711 4.62461 R25 4.76312 -0.00049 0.00000 -0.04114 -0.04100 4.72212 R26 5.23408 0.00092 0.00000 0.02453 0.02462 5.25870 R27 4.63148 -0.00132 0.00000 -0.05245 -0.05250 4.57898 R28 2.03180 -0.00015 0.00000 -0.00077 -0.00065 2.03115 R29 2.02848 -0.00010 0.00000 0.00196 0.00231 2.03078 R30 2.60345 -0.00039 0.00000 0.00787 0.00883 2.61228 R31 2.03040 -0.00026 0.00000 0.00176 0.00235 2.03275 R32 2.61528 -0.00023 0.00000 0.00423 0.00472 2.62001 R33 2.02894 0.00009 0.00000 0.00193 0.00194 2.03088 R34 2.03086 -0.00004 0.00000 -0.00022 -0.00027 2.03059 A1 2.01971 -0.00047 0.00000 -0.01227 -0.01334 2.00637 A2 2.08575 -0.00019 0.00000 -0.00645 -0.00724 2.07851 A3 2.10358 -0.00004 0.00000 0.01202 0.01185 2.11543 A4 1.45614 -0.00017 0.00000 -0.00281 -0.00246 1.45369 A5 1.03166 0.00043 0.00000 0.02442 0.02456 1.05621 A6 2.11571 0.00002 0.00000 -0.00954 -0.01087 2.10484 A7 1.46553 0.00088 0.00000 0.03006 0.03041 1.49593 A8 1.40081 0.00104 0.00000 0.04688 0.04703 1.44784 A9 2.21075 0.00082 0.00000 0.04063 0.04069 2.25144 A10 2.29157 0.00056 0.00000 0.03299 0.03304 2.32461 A11 2.15789 0.00063 0.00000 0.02611 0.02557 2.18346 A12 1.65003 0.00031 0.00000 0.00843 0.00842 1.65844 A13 0.76477 -0.00058 0.00000 -0.01700 -0.01738 0.74739 A14 0.75051 -0.00007 0.00000 0.00414 0.00381 0.75432 A15 0.85088 -0.00012 0.00000 0.00386 0.00366 0.85454 A16 1.15460 -0.00039 0.00000 -0.00765 -0.00787 1.14673 A17 0.86283 -0.00028 0.00000 -0.00454 -0.00479 0.85804 A18 0.89862 -0.00047 0.00000 -0.01458 -0.01462 0.88400 A19 2.07282 -0.00018 0.00000 -0.00397 -0.00378 2.06904 A20 2.09822 0.00002 0.00000 -0.00108 -0.00212 2.09610 A21 1.69561 -0.00052 0.00000 -0.01556 -0.01558 1.68002 A22 1.90038 -0.00066 0.00000 -0.01991 -0.01993 1.88044 A23 2.07589 -0.00014 0.00000 -0.00330 -0.00298 2.07292 A24 1.82959 0.00055 0.00000 0.02714 0.02702 1.85661 A25 1.43380 0.00061 0.00000 0.02706 0.02692 1.46072 A26 2.10249 0.00018 0.00000 0.01597 0.01578 2.11827 A27 1.88631 0.00041 0.00000 0.01856 0.01842 1.90473 A28 1.49731 0.00045 0.00000 0.01813 0.01801 1.51532 A29 1.73341 -0.00083 0.00000 -0.02491 -0.02490 1.70851 A30 1.90623 -0.00087 0.00000 -0.02397 -0.02402 1.88221 A31 0.92346 -0.00020 0.00000 0.00175 0.00160 0.92506 A32 1.01274 -0.00012 0.00000 0.00534 0.00524 1.01798 A33 0.78344 -0.00036 0.00000 -0.00580 -0.00580 0.77764 A34 1.02174 -0.00013 0.00000 0.00378 0.00363 1.02538 A35 0.92610 -0.00001 0.00000 0.00777 0.00765 0.93374 A36 0.77351 -0.00030 0.00000 -0.00484 -0.00490 0.76861 A37 2.09620 -0.00004 0.00000 -0.00657 -0.00725 2.08895 A38 2.08317 -0.00016 0.00000 -0.00477 -0.00530 2.07787 A39 2.16659 0.00092 0.00000 0.03017 0.03001 2.19660 A40 2.01624 -0.00048 0.00000 -0.01279 -0.01324 2.00299 A41 2.25774 0.00034 0.00000 0.01400 0.01394 2.27169 A42 1.51281 0.00033 0.00000 0.01088 0.01098 1.52379 A43 1.46709 0.00040 0.00000 0.01043 0.01044 1.47753 A44 1.39495 0.00006 0.00000 0.00804 0.00807 1.40302 A45 2.08768 0.00020 0.00000 0.01633 0.01633 2.10401 A46 0.84488 -0.00007 0.00000 0.00066 0.00047 0.84535 A47 0.84263 -0.00002 0.00000 0.00523 0.00517 0.84780 A48 0.74714 0.00005 0.00000 0.00545 0.00532 0.75246 A49 0.75509 -0.00010 0.00000 0.00176 0.00142 0.75650 A50 0.84643 -0.00005 0.00000 0.00470 0.00457 0.85100 A51 2.15880 -0.00026 0.00000 -0.00443 -0.00463 2.15417 A52 1.44894 0.00084 0.00000 0.03146 0.03194 1.48088 A53 0.85371 -0.00018 0.00000 -0.00098 -0.00117 0.85253 A54 1.50172 -0.00035 0.00000 -0.01520 -0.01494 1.48678 A55 1.39283 0.00101 0.00000 0.04743 0.04750 1.44034 A56 2.11519 0.00092 0.00000 0.04011 0.03980 2.15499 A57 2.18905 0.00089 0.00000 0.04487 0.04499 2.23404 A58 2.02169 -0.00048 0.00000 -0.01194 -0.01266 2.00903 A59 2.09137 -0.00017 0.00000 -0.00652 -0.00709 2.08428 A60 2.11063 0.00001 0.00000 -0.00970 -0.01177 2.09887 A61 0.93154 -0.00023 0.00000 -0.00114 -0.00124 0.93030 A62 1.02924 -0.00020 0.00000 -0.00042 -0.00049 1.02875 A63 1.74590 -0.00084 0.00000 -0.02916 -0.02903 1.71687 A64 0.79435 -0.00038 0.00000 -0.01029 -0.01027 0.78408 A65 1.03707 -0.00020 0.00000 -0.00171 -0.00189 1.03518 A66 0.94405 -0.00012 0.00000 0.00121 0.00106 0.94511 A67 1.36073 0.00080 0.00000 0.04789 0.04772 1.40845 A68 1.92924 -0.00095 0.00000 -0.03160 -0.03165 1.89759 A69 0.78136 -0.00034 0.00000 -0.00782 -0.00781 0.77355 A70 2.03247 0.00039 0.00000 0.03471 0.03458 2.06705 A71 1.72862 -0.00074 0.00000 -0.02806 -0.02808 1.70054 A72 1.83024 0.00059 0.00000 0.03403 0.03386 1.86410 A73 1.94457 -0.00093 0.00000 -0.03605 -0.03606 1.90850 A74 1.43614 0.00064 0.00000 0.03470 0.03471 1.47086 A75 2.05561 -0.00019 0.00000 0.00033 0.00093 2.05654 A76 2.10879 0.00003 0.00000 -0.00446 -0.00608 2.10271 A77 2.07580 -0.00018 0.00000 -0.00402 -0.00343 2.07238 A78 0.83928 -0.00005 0.00000 0.00285 0.00276 0.84204 A79 0.84542 -0.00005 0.00000 0.00368 0.00363 0.84905 A80 2.22434 0.00056 0.00000 0.02562 0.02569 2.25003 A81 0.74776 0.00006 0.00000 0.00490 0.00479 0.75255 A82 2.14942 0.00097 0.00000 0.03510 0.03505 2.18447 A83 1.48848 0.00052 0.00000 0.02006 0.02014 1.50862 A84 1.43797 -0.00017 0.00000 -0.00624 -0.00628 1.43170 A85 1.43253 0.00063 0.00000 0.02227 0.02239 1.45492 A86 2.13641 -0.00006 0.00000 -0.00036 -0.00046 2.13596 A87 2.09581 -0.00001 0.00000 -0.00757 -0.00871 2.08710 A88 2.08271 -0.00020 0.00000 -0.00396 -0.00424 2.07847 A89 2.01774 -0.00046 0.00000 -0.01247 -0.01273 2.00501 D1 3.01619 -0.00074 0.00000 -0.04379 -0.04353 2.97266 D2 -0.41434 -0.00192 0.00000 -0.07679 -0.07658 -0.49092 D3 -1.25654 -0.00067 0.00000 -0.03330 -0.03312 -1.28966 D4 -1.59679 -0.00066 0.00000 -0.03512 -0.03495 -1.63173 D5 0.26145 0.00126 0.00000 0.04344 0.04316 0.30461 D6 3.11410 0.00008 0.00000 0.01044 0.01012 3.12422 D7 2.27191 0.00134 0.00000 0.05393 0.05357 2.32547 D8 1.93166 0.00135 0.00000 0.05211 0.05175 1.98340 D9 -1.47580 -0.00068 0.00000 -0.03392 -0.03429 -1.51009 D10 1.37685 -0.00186 0.00000 -0.06693 -0.06734 1.30952 D11 0.53466 -0.00061 0.00000 -0.02343 -0.02389 0.51077 D12 0.19441 -0.00060 0.00000 -0.02526 -0.02571 0.16870 D13 -2.27476 0.00001 0.00000 -0.00791 -0.00772 -2.28248 D14 0.57789 -0.00117 0.00000 -0.04091 -0.04077 0.53712 D15 -0.26431 0.00009 0.00000 0.00258 0.00268 -0.26162 D16 -0.60456 0.00010 0.00000 0.00075 0.00086 -0.60369 D17 -2.59617 -0.00023 0.00000 0.00232 0.00207 -2.59410 D18 -3.05830 -0.00022 0.00000 0.00391 0.00368 -3.05462 D19 -2.20813 -0.00070 0.00000 -0.00794 -0.00835 -2.21648 D20 -1.99927 -0.00015 0.00000 -0.00732 -0.00754 -2.00680 D21 -2.46139 -0.00014 0.00000 -0.00573 -0.00593 -2.46732 D22 -1.61122 -0.00062 0.00000 -0.01758 -0.01796 -1.62918 D23 -3.01174 -0.00024 0.00000 -0.01363 -0.01355 -3.02529 D24 2.80932 -0.00024 0.00000 -0.01204 -0.01194 2.79738 D25 -2.62369 -0.00071 0.00000 -0.02389 -0.02397 -2.64767 D26 -2.10204 0.00008 0.00000 0.00514 0.00517 -2.09687 D27 -3.12242 0.00025 0.00000 0.01096 0.01111 -3.11131 D28 0.47590 0.00205 0.00000 0.07355 0.07347 0.54937 D29 -1.23419 0.00147 0.00000 0.04611 0.04622 -1.18797 D30 -0.27027 -0.00094 0.00000 -0.02221 -0.02215 -0.29241 D31 -2.95514 0.00086 0.00000 0.04038 0.04022 -2.91491 D32 1.61796 0.00028 0.00000 0.01294 0.01296 1.63093 D33 -2.23851 -0.00099 0.00000 -0.03715 -0.03711 -2.27561 D34 1.35981 0.00080 0.00000 0.02544 0.02526 1.38507 D35 -0.35028 0.00023 0.00000 -0.00200 -0.00200 -0.35228 D36 -1.86856 -0.00113 0.00000 -0.03997 -0.03974 -1.90831 D37 1.72975 0.00066 0.00000 0.02262 0.02262 1.75238 D38 0.01967 0.00009 0.00000 -0.00482 -0.00463 0.01503 D39 2.53063 -0.00037 0.00000 -0.01798 -0.01821 2.51241 D40 1.50500 -0.00033 0.00000 -0.01871 -0.01858 1.48641 D41 1.93633 -0.00034 0.00000 -0.00335 -0.00380 1.93254 D42 -1.59857 -0.00067 0.00000 -0.02213 -0.02244 -1.62101 D43 -2.62421 -0.00063 0.00000 -0.02286 -0.02281 -2.64701 D44 -2.19287 -0.00063 0.00000 -0.00750 -0.00802 -2.20089 D45 -1.97809 -0.00027 0.00000 -0.01388 -0.01407 -1.99216 D46 -3.00372 -0.00023 0.00000 -0.01461 -0.01444 -3.01816 D47 -2.57239 -0.00024 0.00000 0.00075 0.00035 -2.57204 D48 -2.43939 -0.00025 0.00000 -0.01225 -0.01245 -2.45184 D49 2.81816 -0.00021 0.00000 -0.01298 -0.01282 2.80534 D50 -3.03369 -0.00022 0.00000 0.00238 0.00197 -3.03172 D51 -0.83801 -0.00033 0.00000 -0.00909 -0.00920 -0.84721 D52 2.43771 -0.00019 0.00000 -0.00741 -0.00734 2.43037 D53 -2.45279 0.00021 0.00000 0.00968 0.00976 -2.44303 D54 3.05547 0.00014 0.00000 0.01298 0.01312 3.06859 D55 1.81967 -0.00059 0.00000 -0.02851 -0.02855 1.79112 D56 -3.07083 -0.00019 0.00000 -0.01142 -0.01145 -3.08228 D57 2.43743 -0.00026 0.00000 -0.00812 -0.00809 2.42934 D58 -3.08466 -0.00007 0.00000 -0.00678 -0.00675 -3.09141 D59 -1.69198 0.00034 0.00000 0.01031 0.01035 -1.68163 D60 -2.46690 0.00026 0.00000 0.01361 0.01371 -2.45319 D61 2.65343 0.00073 0.00000 0.02369 0.02374 2.67717 D62 1.63055 0.00060 0.00000 0.01995 0.02010 1.65065 D63 2.05567 0.00081 0.00000 0.02559 0.02587 2.08153 D64 -1.47526 0.00043 0.00000 0.01869 0.01870 -1.45656 D65 -2.49814 0.00030 0.00000 0.01495 0.01506 -2.48308 D66 -2.07302 0.00051 0.00000 0.02059 0.02083 -2.05220 D67 -3.13688 0.00008 0.00000 -0.00296 -0.00296 -3.13984 D68 2.12342 -0.00005 0.00000 -0.00670 -0.00660 2.11682 D69 2.54854 0.00016 0.00000 -0.00106 -0.00083 2.54771 D70 -2.66907 0.00002 0.00000 -0.00449 -0.00441 -2.67348 D71 2.59123 -0.00010 0.00000 -0.00823 -0.00805 2.58318 D72 3.01635 0.00010 0.00000 -0.00259 -0.00228 3.01407 D73 2.55376 0.00022 0.00000 0.00020 0.00035 2.55411 D74 3.02907 0.00015 0.00000 -0.00362 -0.00340 3.02567 D75 2.05023 0.00092 0.00000 0.03020 0.03036 2.08060 D76 -2.10298 0.00062 0.00000 0.03102 0.03124 -2.07174 D77 -3.13459 0.00009 0.00000 -0.00361 -0.00358 -3.13817 D78 -2.65928 0.00002 0.00000 -0.00742 -0.00733 -2.66661 D79 2.64507 0.00079 0.00000 0.02639 0.02643 2.67150 D80 -1.50814 0.00049 0.00000 0.02721 0.02731 -1.48083 D81 2.12797 -0.00002 0.00000 -0.00847 -0.00835 2.11962 D82 2.60328 -0.00009 0.00000 -0.01228 -0.01211 2.59117 D83 1.62445 0.00068 0.00000 0.02153 0.02166 1.64610 D84 -2.52877 0.00038 0.00000 0.02235 0.02253 -2.50623 D85 -1.98920 -0.00008 0.00000 -0.00647 -0.00650 -1.99570 D86 -0.95472 0.00009 0.00000 0.01239 0.01217 -0.94255 D87 0.54337 -0.00054 0.00000 -0.02251 -0.02298 0.52039 D88 0.19998 -0.00053 0.00000 -0.02321 -0.02370 0.17627 D89 -1.41444 -0.00071 0.00000 -0.04552 -0.04594 -1.46038 D90 1.41310 -0.00193 0.00000 -0.07513 -0.07550 1.33760 D91 -1.28434 -0.00061 0.00000 -0.02649 -0.02637 -1.31071 D92 -1.62774 -0.00060 0.00000 -0.02718 -0.02710 -1.65483 D93 3.04103 -0.00078 0.00000 -0.04949 -0.04933 2.99170 D94 -0.41462 -0.00200 0.00000 -0.07911 -0.07889 -0.49351 D95 2.23600 0.00145 0.00000 0.06214 0.06180 2.29779 D96 1.89260 0.00147 0.00000 0.06145 0.06107 1.95367 D97 0.27818 0.00128 0.00000 0.03914 0.03884 0.31702 D98 3.10572 0.00006 0.00000 0.00953 0.00928 3.11500 D99 -0.36576 0.00032 0.00000 0.00060 0.00077 -0.36499 D100 -2.20462 -0.00118 0.00000 -0.04907 -0.04896 -2.25357 D101 1.39169 0.00061 0.00000 0.01331 0.01322 1.40491 D102 0.01310 0.00016 0.00000 -0.00549 -0.00500 0.00811 D103 -1.82575 -0.00133 0.00000 -0.05515 -0.05473 -1.88048 D104 1.77056 0.00045 0.00000 0.00723 0.00745 1.77801 D105 -1.28744 0.00178 0.00000 0.06259 0.06265 -1.22479 D106 -3.12629 0.00029 0.00000 0.01292 0.01292 -3.11337 D107 0.47002 0.00207 0.00000 0.07530 0.07509 0.54511 D108 1.53654 0.00055 0.00000 0.03340 0.03359 1.57013 D109 -0.30231 -0.00094 0.00000 -0.01627 -0.01614 -0.31846 D110 -2.98919 0.00084 0.00000 0.04611 0.04603 -2.94316 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.111696 0.001800 NO RMS Displacement 0.013624 0.001200 NO Predicted change in Energy=-3.595563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263406 0.261064 -0.508503 2 1 0 -1.216472 -0.227646 -0.426588 3 1 0 -0.310538 1.318878 -0.690808 4 6 0 0.836525 -0.473910 -0.910085 5 1 0 1.747240 0.048913 -1.141639 6 6 0 0.895684 -1.835646 -0.651033 7 1 0 1.766133 -2.395403 -0.941218 8 1 0 -0.016491 -2.402293 -0.627782 9 6 0 0.101866 0.335256 1.539180 10 1 0 1.043622 0.851204 1.492615 11 1 0 -0.739933 0.946186 1.809364 12 6 0 0.084083 -1.024437 1.787853 13 1 0 -0.868838 -1.489395 1.969097 14 6 0 1.154361 -1.821948 1.412729 15 1 0 1.114247 -2.881250 1.589479 16 1 0 2.143173 -1.401376 1.409099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074189 0.000000 3 H 1.074442 1.811702 0.000000 4 C 1.382499 2.123491 2.139608 0.000000 5 H 2.118624 3.061270 2.459778 1.075344 0.000000 6 C 2.399999 2.664065 3.377510 1.387419 2.125419 7 H 3.370918 3.722895 4.262763 2.134778 2.452592 8 H 2.677437 2.491892 3.733303 2.127438 3.063203 9 C 2.081329 2.432924 2.471930 2.682046 3.158487 10 H 2.461922 3.155200 2.611476 2.751688 2.842190 11 H 2.463529 2.569913 2.564008 3.449246 3.962265 12 C 2.654526 2.688879 3.433746 2.854491 3.535547 13 H 3.093405 2.729866 3.908093 3.497022 4.345910 14 C 3.168617 3.397902 4.054082 2.704384 3.221246 15 H 4.021640 4.066742 4.987062 3.481413 4.055310 16 H 3.497503 4.004323 4.222569 2.818889 2.960805 6 7 8 9 10 6 C 0.000000 7 H 1.074810 0.000000 8 H 1.074101 1.809983 0.000000 9 C 3.184336 4.047055 3.493409 0.000000 10 H 3.440389 4.121410 4.025564 1.074838 0.000000 11 H 4.058002 5.001228 4.204207 1.074644 1.813952 12 C 2.695351 3.486641 2.782785 1.382360 2.127419 13 H 3.177815 4.029126 2.881607 2.111029 3.059892 14 C 2.079956 2.498836 2.423093 2.403594 2.676637 15 H 2.482126 2.658088 2.534603 3.372440 3.734378 16 H 2.447236 2.579581 3.132869 2.683233 2.508007 11 12 13 14 15 11 H 0.000000 12 C 2.136076 0.000000 13 H 2.444214 1.075683 0.000000 14 C 3.377608 1.386447 2.124493 0.000000 15 H 4.258591 2.132684 2.452345 1.074695 0.000000 16 H 3.739459 2.127296 3.064890 1.074543 1.811423 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 0.914789 -1.251872 0.288674 2 1 0 0.716008 -1.249110 1.344306 3 1 0 1.134557 -2.217223 -0.128730 4 6 0 1.396109 -0.101213 -0.307665 5 1 0 1.740695 -0.155103 -1.324877 6 6 0 1.088824 1.141049 0.228333 7 1 0 1.443176 2.032433 -0.256524 8 1 0 0.949329 1.231230 1.289513 9 6 0 -1.080116 -1.131482 -0.292526 10 1 0 -0.916508 -1.163293 -1.354362 11 1 0 -1.409563 -2.055616 0.145997 12 6 0 -1.384857 0.073875 0.311763 13 1 0 -1.681376 0.056539 1.345624 14 6 0 -0.935428 1.267012 -0.232916 15 1 0 -1.158644 2.193967 0.262967 16 1 0 -0.813601 1.341965 -1.297896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877320 3.9728688 2.4705957 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 231.3689168304 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) = -231.617348237 A.U. after 13 cycles Convg = 0.1923D-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 0.004444263 0.003125196 0.005402626 2 1 -0.000016642 0.001479324 -0.001952836 3 1 0.000036237 -0.000149158 -0.002143537 4 6 -0.002634921 -0.001695620 -0.005336950 5 1 -0.000184760 -0.000301644 -0.001254471 6 6 0.003198544 0.002186249 0.007310835 7 1 -0.000228440 -0.000367953 -0.000565166 8 1 0.000646298 -0.000201893 -0.001526834 9 6 -0.004818072 -0.002429908 -0.006265680 10 1 -0.001364170 0.000087931 0.000884481 11 1 0.000576353 -0.000043271 0.002097754 12 6 0.002899652 0.001293083 0.006314971 13 1 0.000920665 -0.000896384 0.002516842 14 6 -0.003751219 -0.001231277 -0.007096667 15 1 0.000726067 -0.000072204 0.000987102 16 1 -0.000449856 -0.000782471 0.000627529 ------------------------------------------------------------------- Cartesian Forces: Max 0.007310835 RMS 0.002826420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001144758 RMS 0.000399658 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 --- -0.02415 0.00326 0.00426 0.00573 0.00734 Eigenvalues --- 0.00827 0.00862 0.00926 0.00989 0.01009 Eigenvalues --- 0.01064 0.01076 0.01180 0.01234 0.01411 Eigenvalues --- 0.01523 0.01759 0.01837 0.02141 0.02605 Eigenvalues --- 0.03269 0.03545 0.03770 0.04690 0.05610 Eigenvalues --- 0.05960 0.06037 0.07269 0.15337 0.21142 Eigenvalues --- 0.22811 0.24828 0.25795 0.26434 0.26834 Eigenvalues --- 0.28441 0.31599 0.31822 0.32116 0.32987 Eigenvalues --- 0.33434 0.40474 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R25 R9 1 0.30136 -0.29869 0.18953 -0.18251 0.17803 R24 R23 R27 R11 R6 1 -0.17374 -0.16700 -0.16637 0.16128 0.15369 RFO step: Lambda0=6.169147098D-06 Lambda=-2.86634137D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.01465361 RMS(Int)= 0.00042646 Iteration 2 RMS(Cart)= 0.00019449 RMS(Int)= 0.00033494 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00033494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02992 -0.00004 0.00000 0.00025 0.00044 2.03037 R2 2.03040 -0.00009 0.00000 0.00146 0.00162 2.03202 R3 2.61254 0.00007 0.00000 0.00826 0.00867 2.62121 R4 3.93314 -0.00070 0.00000 -0.07828 -0.07820 3.85495 R5 4.65236 -0.00102 0.00000 -0.08772 -0.08778 4.56458 R6 4.65540 0.00026 0.00000 0.00021 0.00010 4.65550 R7 5.01633 0.00050 0.00000 0.02225 0.02210 5.03842 R8 5.84569 0.00104 0.00000 0.11229 0.11113 5.95682 R9 4.59756 -0.00072 0.00000 -0.05636 -0.05658 4.54098 R10 5.08124 0.00089 0.00000 0.07093 0.07094 5.15218 R11 4.67127 0.00033 0.00000 -0.00529 -0.00504 4.66623 R12 2.03211 -0.00003 0.00000 0.00065 0.00065 2.03275 R13 2.62184 -0.00005 0.00000 0.00288 0.00333 2.62517 R14 5.06833 0.00017 0.00000 -0.01165 -0.01213 5.05620 R15 5.19994 0.00021 0.00000 0.00103 0.00105 5.20099 R16 5.39421 0.00092 0.00000 0.04426 0.04413 5.43834 R17 5.11055 0.00002 0.00000 -0.02005 -0.02001 5.09053 R18 5.32693 0.00012 0.00000 -0.02459 -0.02459 5.30234 R19 2.03110 0.00018 0.00000 0.00143 0.00133 2.03242 R20 2.02976 -0.00003 0.00000 0.00045 0.00052 2.03027 R21 5.09348 0.00005 0.00000 -0.00965 -0.00982 5.08365 R22 3.93055 -0.00103 0.00000 -0.07599 -0.07586 3.85468 R23 4.69054 -0.00018 0.00000 -0.03095 -0.03084 4.65970 R24 4.62461 -0.00102 0.00000 -0.07490 -0.07479 4.54981 R25 4.72212 -0.00040 0.00000 -0.05060 -0.05039 4.67173 R26 5.25870 0.00051 0.00000 0.01779 0.01778 5.27648 R27 4.57898 -0.00074 0.00000 -0.04498 -0.04502 4.53397 R28 2.03115 -0.00016 0.00000 -0.00058 -0.00045 2.03070 R29 2.03078 -0.00011 0.00000 0.00159 0.00194 2.03272 R30 2.61228 -0.00021 0.00000 0.00884 0.00989 2.62217 R31 2.03275 -0.00048 0.00000 0.00167 0.00256 2.03530 R32 2.62001 0.00000 0.00000 0.00395 0.00439 2.62439 R33 2.03088 0.00010 0.00000 0.00172 0.00170 2.03258 R34 2.03059 -0.00009 0.00000 -0.00009 -0.00011 2.03048 A1 2.00637 -0.00026 0.00000 -0.01403 -0.01531 1.99106 A2 2.07851 -0.00016 0.00000 -0.00614 -0.00693 2.07158 A3 2.11543 0.00004 0.00000 0.01701 0.01664 2.13208 A4 1.45369 -0.00002 0.00000 -0.00199 -0.00154 1.45214 A5 1.05621 0.00042 0.00000 0.03694 0.03710 1.09331 A6 2.10484 0.00000 0.00000 -0.01252 -0.01320 2.09164 A7 1.49593 0.00046 0.00000 0.01946 0.01993 1.51586 A8 1.44784 0.00058 0.00000 0.04446 0.04454 1.49239 A9 2.25144 0.00044 0.00000 0.03514 0.03512 2.28656 A10 2.32461 0.00033 0.00000 0.03200 0.03185 2.35645 A11 2.18346 0.00028 0.00000 0.02357 0.02283 2.20629 A12 1.65844 0.00002 0.00000 -0.00042 -0.00029 1.65815 A13 0.74739 -0.00038 0.00000 -0.01978 -0.02016 0.72724 A14 0.75432 -0.00007 0.00000 0.00405 0.00374 0.75806 A15 0.85454 -0.00010 0.00000 0.00391 0.00378 0.85831 A16 1.14673 -0.00031 0.00000 -0.01006 -0.01027 1.13646 A17 0.85804 -0.00014 0.00000 -0.00321 -0.00338 0.85466 A18 0.88400 -0.00026 0.00000 -0.01517 -0.01511 0.86889 A19 2.06904 -0.00012 0.00000 -0.00402 -0.00382 2.06522 A20 2.09610 0.00006 0.00000 0.00195 0.00115 2.09725 A21 1.68002 -0.00018 0.00000 -0.00818 -0.00828 1.67175 A22 1.88044 -0.00029 0.00000 -0.01312 -0.01321 1.86724 A23 2.07292 -0.00010 0.00000 -0.00479 -0.00451 2.06841 A24 1.85661 0.00033 0.00000 0.02885 0.02875 1.88536 A25 1.46072 0.00038 0.00000 0.02840 0.02829 1.48901 A26 2.11827 0.00011 0.00000 0.01514 0.01499 2.13326 A27 1.90473 0.00021 0.00000 0.01377 0.01366 1.91840 A28 1.51532 0.00024 0.00000 0.01205 0.01199 1.52731 A29 1.70851 -0.00040 0.00000 -0.01940 -0.01938 1.68913 A30 1.88221 -0.00043 0.00000 -0.01625 -0.01632 1.86589 A31 0.92506 -0.00004 0.00000 0.00480 0.00470 0.92977 A32 1.01798 -0.00001 0.00000 0.00956 0.00950 1.02747 A33 0.77764 -0.00020 0.00000 -0.00421 -0.00413 0.77351 A34 1.02538 -0.00002 0.00000 0.00655 0.00648 1.03185 A35 0.93374 0.00004 0.00000 0.01146 0.01140 0.94515 A36 0.76861 -0.00015 0.00000 -0.00172 -0.00177 0.76684 A37 2.08895 -0.00003 0.00000 -0.00723 -0.00761 2.08134 A38 2.07787 -0.00013 0.00000 -0.00348 -0.00390 2.07397 A39 2.19660 0.00049 0.00000 0.02428 0.02414 2.22074 A40 2.00299 -0.00027 0.00000 -0.01234 -0.01267 1.99032 A41 2.27169 0.00020 0.00000 0.00981 0.00980 2.28149 A42 1.52379 0.00014 0.00000 0.00453 0.00465 1.52843 A43 1.47753 0.00021 0.00000 0.00578 0.00578 1.48331 A44 1.40302 0.00012 0.00000 0.01255 0.01253 1.41554 A45 2.10401 0.00019 0.00000 0.02067 0.02069 2.12469 A46 0.84535 0.00003 0.00000 0.00261 0.00246 0.84781 A47 0.84780 -0.00001 0.00000 0.00638 0.00641 0.85421 A48 0.75246 0.00003 0.00000 0.00599 0.00594 0.75840 A49 0.75650 -0.00006 0.00000 0.00184 0.00149 0.75799 A50 0.85100 -0.00001 0.00000 0.00552 0.00549 0.85649 A51 2.15417 -0.00011 0.00000 -0.00476 -0.00516 2.14901 A52 1.48088 0.00046 0.00000 0.02462 0.02517 1.50606 A53 0.85253 -0.00005 0.00000 0.00046 0.00041 0.85294 A54 1.48678 -0.00017 0.00000 -0.01949 -0.01914 1.46764 A55 1.44034 0.00055 0.00000 0.04691 0.04682 1.48715 A56 2.15499 0.00052 0.00000 0.04050 0.03999 2.19498 A57 2.23404 0.00053 0.00000 0.04254 0.04260 2.27664 A58 2.00903 -0.00031 0.00000 -0.01420 -0.01503 1.99400 A59 2.08428 -0.00017 0.00000 -0.00795 -0.00843 2.07586 A60 2.09887 0.00002 0.00000 -0.01092 -0.01263 2.08624 A61 0.93030 -0.00003 0.00000 0.00155 0.00149 0.93179 A62 1.02875 -0.00004 0.00000 0.00290 0.00286 1.03161 A63 1.71687 -0.00037 0.00000 -0.02491 -0.02475 1.69212 A64 0.78408 -0.00018 0.00000 -0.00862 -0.00861 0.77546 A65 1.03518 -0.00005 0.00000 0.00043 0.00029 1.03547 A66 0.94511 -0.00001 0.00000 0.00425 0.00413 0.94924 A67 1.40845 0.00056 0.00000 0.05754 0.05738 1.46583 A68 1.89759 -0.00046 0.00000 -0.02579 -0.02587 1.87172 A69 0.77355 -0.00016 0.00000 -0.00512 -0.00510 0.76845 A70 2.06705 0.00033 0.00000 0.04276 0.04266 2.10971 A71 1.70054 -0.00031 0.00000 -0.02164 -0.02183 1.67871 A72 1.86410 0.00037 0.00000 0.03600 0.03584 1.89994 A73 1.90850 -0.00045 0.00000 -0.03108 -0.03122 1.87728 A74 1.47086 0.00041 0.00000 0.03622 0.03633 1.50719 A75 2.05654 -0.00008 0.00000 0.00302 0.00373 2.06027 A76 2.10271 0.00009 0.00000 -0.00267 -0.00419 2.09853 A77 2.07238 -0.00016 0.00000 -0.00478 -0.00414 2.06824 A78 0.84204 0.00004 0.00000 0.00488 0.00484 0.84689 A79 0.84905 0.00000 0.00000 0.00521 0.00523 0.85428 A80 2.25003 0.00035 0.00000 0.02276 0.02285 2.27288 A81 0.75255 0.00005 0.00000 0.00541 0.00534 0.75789 A82 2.18447 0.00053 0.00000 0.03140 0.03134 2.21582 A83 1.50862 0.00026 0.00000 0.01389 0.01397 1.52259 A84 1.43170 -0.00004 0.00000 -0.00537 -0.00542 1.42628 A85 1.45492 0.00037 0.00000 0.01911 0.01919 1.47412 A86 2.13596 0.00002 0.00000 0.00010 0.00001 2.13597 A87 2.08710 0.00003 0.00000 -0.00716 -0.00806 2.07904 A88 2.07847 -0.00021 0.00000 -0.00318 -0.00332 2.07514 A89 2.00501 -0.00026 0.00000 -0.01242 -0.01252 1.99249 D1 2.97266 -0.00052 0.00000 -0.05260 -0.05234 2.92032 D2 -0.49092 -0.00109 0.00000 -0.07721 -0.07708 -0.56800 D3 -1.28966 -0.00043 0.00000 -0.04298 -0.04282 -1.33249 D4 -1.63173 -0.00045 0.00000 -0.04730 -0.04708 -1.67881 D5 0.30461 0.00058 0.00000 0.02883 0.02852 0.33313 D6 3.12422 0.00001 0.00000 0.00422 0.00378 3.12800 D7 2.32547 0.00066 0.00000 0.03845 0.03804 2.36351 D8 1.98340 0.00064 0.00000 0.03414 0.03379 2.01719 D9 -1.51009 -0.00048 0.00000 -0.04332 -0.04373 -1.55382 D10 1.30952 -0.00105 0.00000 -0.06793 -0.06847 1.24105 D11 0.51077 -0.00039 0.00000 -0.03370 -0.03421 0.47656 D12 0.16870 -0.00041 0.00000 -0.03802 -0.03846 0.13024 D13 -2.28248 0.00002 0.00000 -0.00828 -0.00790 -2.29039 D14 0.53712 -0.00055 0.00000 -0.03288 -0.03265 0.50448 D15 -0.26162 0.00011 0.00000 0.00135 0.00161 -0.26001 D16 -0.60369 0.00009 0.00000 -0.00297 -0.00264 -0.60633 D17 -2.59410 -0.00006 0.00000 0.01025 0.01021 -2.58390 D18 -3.05462 -0.00003 0.00000 0.01218 0.01215 -3.04247 D19 -2.21648 -0.00033 0.00000 0.00592 0.00564 -2.21084 D20 -2.00680 -0.00016 0.00000 -0.01712 -0.01729 -2.02409 D21 -2.46732 -0.00013 0.00000 -0.01519 -0.01535 -2.48266 D22 -1.62918 -0.00043 0.00000 -0.02145 -0.02185 -1.65103 D23 -3.02529 -0.00018 0.00000 -0.02254 -0.02236 -3.04766 D24 2.79738 -0.00015 0.00000 -0.02061 -0.02042 2.77696 D25 -2.64767 -0.00045 0.00000 -0.02687 -0.02693 -2.67460 D26 -2.09687 0.00013 0.00000 0.01783 0.01766 -2.07922 D27 -3.11131 0.00013 0.00000 0.01178 0.01200 -3.09931 D28 0.54937 0.00112 0.00000 0.06421 0.06424 0.61361 D29 -1.18797 0.00073 0.00000 0.03275 0.03282 -1.15516 D30 -0.29241 -0.00044 0.00000 -0.01274 -0.01266 -0.30507 D31 -2.91491 0.00055 0.00000 0.03969 0.03958 -2.87534 D32 1.63093 0.00016 0.00000 0.00823 0.00816 1.63908 D33 -2.27561 -0.00054 0.00000 -0.03286 -0.03278 -2.30840 D34 1.38507 0.00045 0.00000 0.01957 0.01945 1.40452 D35 -0.35228 0.00006 0.00000 -0.01189 -0.01197 -0.36424 D36 -1.90831 -0.00062 0.00000 -0.03577 -0.03556 -1.94387 D37 1.75238 0.00038 0.00000 0.01666 0.01667 1.76905 D38 0.01503 -0.00001 0.00000 -0.01480 -0.01475 0.00028 D39 2.51241 -0.00028 0.00000 -0.02317 -0.02353 2.48889 D40 1.48641 -0.00021 0.00000 -0.02285 -0.02273 1.46368 D41 1.93254 -0.00019 0.00000 0.00486 0.00444 1.93698 D42 -1.62101 -0.00045 0.00000 -0.02669 -0.02708 -1.64809 D43 -2.64701 -0.00038 0.00000 -0.02637 -0.02628 -2.67329 D44 -2.20089 -0.00036 0.00000 0.00134 0.00089 -2.20000 D45 -1.99216 -0.00026 0.00000 -0.02557 -0.02572 -2.01788 D46 -3.01816 -0.00019 0.00000 -0.02525 -0.02492 -3.04308 D47 -2.57204 -0.00016 0.00000 0.00246 0.00225 -2.56979 D48 -2.45184 -0.00022 0.00000 -0.02409 -0.02425 -2.47609 D49 2.80534 -0.00016 0.00000 -0.02377 -0.02345 2.78189 D50 -3.03172 -0.00013 0.00000 0.00394 0.00372 -3.02800 D51 -0.84721 -0.00024 0.00000 -0.01693 -0.01695 -0.86417 D52 2.43037 -0.00012 0.00000 -0.00691 -0.00682 2.42356 D53 -2.44303 0.00016 0.00000 0.01205 0.01216 -2.43087 D54 3.06859 0.00017 0.00000 0.02391 0.02414 3.09273 D55 1.79112 -0.00042 0.00000 -0.03763 -0.03763 1.75349 D56 -3.08228 -0.00015 0.00000 -0.01867 -0.01866 -3.10094 D57 2.42934 -0.00013 0.00000 -0.00682 -0.00668 2.42266 D58 -3.09141 -0.00006 0.00000 -0.01331 -0.01326 -3.10467 D59 -1.68163 0.00022 0.00000 0.00566 0.00571 -1.67591 D60 -2.45319 0.00023 0.00000 0.01751 0.01770 -2.43549 D61 2.67717 0.00043 0.00000 0.02317 0.02309 2.70026 D62 1.65065 0.00037 0.00000 0.02050 0.02050 1.67115 D63 2.08153 0.00049 0.00000 0.03045 0.03058 2.11211 D64 -1.45656 0.00029 0.00000 0.01963 0.01961 -1.43695 D65 -2.48308 0.00023 0.00000 0.01696 0.01703 -2.46605 D66 -2.05220 0.00035 0.00000 0.02691 0.02711 -2.02509 D67 -3.13984 0.00002 0.00000 -0.00866 -0.00862 3.13472 D68 2.11682 -0.00004 0.00000 -0.01133 -0.01121 2.10561 D69 2.54771 0.00009 0.00000 -0.00137 -0.00113 2.54658 D70 -2.67348 -0.00003 0.00000 -0.01085 -0.01075 -2.68423 D71 2.58318 -0.00009 0.00000 -0.01352 -0.01333 2.56985 D72 3.01407 0.00003 0.00000 -0.00357 -0.00325 3.01081 D73 2.55411 0.00008 0.00000 -0.00334 -0.00322 2.55090 D74 3.02567 0.00001 0.00000 -0.00839 -0.00823 3.01744 D75 2.08060 0.00052 0.00000 0.03264 0.03258 2.11318 D76 -2.07174 0.00042 0.00000 0.03883 0.03910 -2.03264 D77 -3.13817 0.00004 0.00000 -0.00971 -0.00966 3.13535 D78 -2.66661 -0.00003 0.00000 -0.01475 -0.01468 -2.68129 D79 2.67150 0.00048 0.00000 0.02628 0.02613 2.69764 D80 -1.48083 0.00038 0.00000 0.03247 0.03265 -1.44818 D81 2.11962 0.00000 0.00000 -0.01375 -0.01367 2.10594 D82 2.59117 -0.00007 0.00000 -0.01879 -0.01869 2.57248 D83 1.64610 0.00044 0.00000 0.02223 0.02212 1.66822 D84 -2.50623 0.00035 0.00000 0.02843 0.02864 -2.47759 D85 -1.99570 -0.00006 0.00000 -0.00812 -0.00819 -2.00389 D86 -0.94255 0.00005 0.00000 0.01450 0.01434 -0.92821 D87 0.52039 -0.00039 0.00000 -0.03569 -0.03641 0.48399 D88 0.17627 -0.00040 0.00000 -0.03869 -0.03928 0.13699 D89 -1.46038 -0.00061 0.00000 -0.06598 -0.06660 -1.52698 D90 1.33760 -0.00113 0.00000 -0.08116 -0.08183 1.25577 D91 -1.31071 -0.00040 0.00000 -0.03217 -0.03210 -1.34281 D92 -1.65483 -0.00041 0.00000 -0.03517 -0.03497 -1.68980 D93 2.99170 -0.00062 0.00000 -0.06245 -0.06229 2.92941 D94 -0.49351 -0.00114 0.00000 -0.07764 -0.07752 -0.57103 D95 2.29779 0.00079 0.00000 0.05130 0.05090 2.34869 D96 1.95367 0.00077 0.00000 0.04830 0.04803 2.00170 D97 0.31702 0.00057 0.00000 0.02101 0.02071 0.33773 D98 3.11500 0.00004 0.00000 0.00583 0.00547 3.12048 D99 -0.36499 0.00019 0.00000 -0.00634 -0.00626 -0.37125 D100 -2.25357 -0.00067 0.00000 -0.04626 -0.04614 -2.29972 D101 1.40491 0.00034 0.00000 0.00571 0.00562 1.41053 D102 0.00811 0.00012 0.00000 -0.01286 -0.01255 -0.00444 D103 -1.88048 -0.00074 0.00000 -0.05279 -0.05243 -1.93290 D104 1.77801 0.00027 0.00000 -0.00082 -0.00067 1.77734 D105 -1.22479 0.00099 0.00000 0.05366 0.05370 -1.17108 D106 -3.11337 0.00014 0.00000 0.01374 0.01383 -3.09955 D107 0.54511 0.00114 0.00000 0.06571 0.06558 0.61070 D108 1.57013 0.00048 0.00000 0.03985 0.03992 1.61005 D109 -0.31846 -0.00037 0.00000 -0.00007 0.00004 -0.31841 D110 -2.94316 0.00063 0.00000 0.05190 0.05180 -2.89135 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.117466 0.001800 NO RMS Displacement 0.014615 0.001200 NO Predicted change in Energy=-1.689432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246149 0.278117 -0.495093 2 1 0 -1.211130 -0.191395 -0.442569 3 1 0 -0.281767 1.331432 -0.708464 4 6 0 0.838983 -0.475443 -0.917752 5 1 0 1.750750 0.037898 -1.167280 6 6 0 0.899571 -1.833500 -0.631685 7 1 0 1.765827 -2.395720 -0.932075 8 1 0 -0.011464 -2.402946 -0.626261 9 6 0 0.077318 0.326878 1.518458 10 1 0 1.011434 0.856995 1.484273 11 1 0 -0.760626 0.927694 1.824950 12 6 0 0.086015 -1.031051 1.803705 13 1 0 -0.853121 -1.506706 2.031258 14 6 0 1.148671 -1.825174 1.392841 15 1 0 1.118678 -2.882269 1.589188 16 1 0 2.138266 -1.406612 1.388269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074425 0.000000 3 H 1.075299 1.803723 0.000000 4 C 1.387085 2.123546 2.136511 0.000000 5 H 2.120648 3.057861 2.452522 1.075687 0.000000 6 C 2.406296 2.680921 3.379090 1.389181 2.124500 7 H 3.374671 3.736434 4.258439 2.132301 2.445004 8 H 2.694510 2.522678 3.745050 2.126851 3.058729 9 C 2.039950 2.402984 2.469261 2.675625 3.177589 10 H 2.415472 3.122761 2.589508 2.752245 2.871976 11 H 2.463582 2.568454 2.609693 3.471305 4.006518 12 C 2.666219 2.726419 3.468080 2.877844 3.569419 13 H 3.152215 2.824542 3.985919 3.552939 4.404157 14 C 3.151770 3.406850 4.052875 2.693793 3.223005 15 H 4.024304 4.098396 4.999572 3.486515 4.065097 16 H 3.474306 4.005893 4.213043 2.805876 2.961015 6 7 8 9 10 6 C 0.000000 7 H 1.075511 0.000000 8 H 1.074375 1.803424 0.000000 9 C 3.156968 4.033449 3.472699 0.000000 10 H 3.424699 4.121651 4.015955 1.074600 0.000000 11 H 4.051605 5.002923 4.202719 1.075671 1.805895 12 C 2.690153 3.488349 2.792192 1.387592 2.126771 13 H 3.204682 4.053465 2.928146 2.119130 3.059876 14 C 2.039810 2.472173 2.399272 2.407261 2.687234 15 H 2.465806 2.648074 2.532822 3.374620 3.742273 16 H 2.407657 2.549714 3.110040 2.696191 2.530393 11 12 13 14 15 11 H 0.000000 12 C 2.133995 0.000000 13 H 2.444877 1.077036 0.000000 14 C 3.377931 1.388769 2.125128 0.000000 15 H 4.254784 2.130591 2.444503 1.075594 0.000000 16 H 3.747433 2.127291 3.061348 1.074483 1.804852 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 0.951685 -1.220052 0.278201 2 1 0 0.766498 -1.247269 1.336196 3 1 0 1.249475 -2.165088 -0.139526 4 6 0 1.411453 -0.039855 -0.287267 5 1 0 1.790601 -0.069748 -1.293475 6 6 0 1.018051 1.184975 0.236994 7 1 0 1.351720 2.091011 -0.236807 8 1 0 0.876275 1.272735 1.298352 9 6 0 -1.009751 -1.178581 -0.280762 10 1 0 -0.840573 -1.219920 -1.341155 11 1 0 -1.343455 -2.106103 0.149832 12 6 0 -1.407339 0.022366 0.289383 13 1 0 -1.764129 0.006932 1.305487 14 6 0 -0.964890 1.227907 -0.239377 15 1 0 -1.252452 2.146749 0.240141 16 1 0 -0.829214 1.310145 -1.302083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5954970 4.0060114 2.4708515 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 231.5932150603 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) = -231.618999220 A.U. after 13 cycles Convg = 0.2167D-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 0.000538644 0.000485941 0.001647733 2 1 -0.000022301 0.000785890 -0.000954924 3 1 0.000653539 0.000150691 -0.000196323 4 6 -0.000686347 -0.000762310 -0.000652960 5 1 -0.000078170 -0.000199287 -0.000559262 6 6 0.000465752 0.000555282 0.002155195 7 1 0.000065335 -0.000087628 -0.000161495 8 1 0.000268704 0.000032839 -0.000380135 9 6 -0.001607925 -0.000872805 -0.001705305 10 1 -0.000668747 0.000084548 0.000566236 11 1 0.000061536 -0.000161066 0.000200564 12 6 0.000723760 0.000697686 0.000696139 13 1 0.001294671 0.000053837 0.000972952 14 6 -0.001110897 -0.000472010 -0.002049521 15 1 0.000377423 -0.000047517 0.000234907 16 1 -0.000274976 -0.000244092 0.000186198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155195 RMS 0.000787547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000783967 RMS 0.000145118 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 --- -0.02401 0.00303 0.00429 0.00602 0.00715 Eigenvalues --- 0.00825 0.00858 0.00929 0.00983 0.00996 Eigenvalues --- 0.01058 0.01079 0.01173 0.01220 0.01414 Eigenvalues --- 0.01554 0.01747 0.01829 0.02122 0.02617 Eigenvalues --- 0.03241 0.03512 0.03736 0.04652 0.05549 Eigenvalues --- 0.05882 0.05945 0.07093 0.15213 0.21049 Eigenvalues --- 0.22681 0.24650 0.25694 0.26340 0.26706 Eigenvalues --- 0.28329 0.31447 0.31721 0.31831 0.32791 Eigenvalues --- 0.33324 0.40473 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R25 R9 1 0.30232 -0.30171 0.18871 -0.18344 0.17888 R24 R27 R23 R11 R6 1 -0.17522 -0.16807 -0.16795 0.16201 0.15467 RFO step: Lambda0=1.211212386D-06 Lambda=-4.86044721D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01141097 RMS(Int)= 0.00023439 Iteration 2 RMS(Cart)= 0.00010394 RMS(Int)= 0.00015375 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03037 -0.00011 0.00000 0.00041 0.00061 2.03098 R2 2.03202 0.00006 0.00000 0.00020 0.00019 2.03221 R3 2.62121 0.00008 0.00000 0.00440 0.00472 2.62593 R4 3.85495 -0.00022 0.00000 -0.03718 -0.03720 3.81775 R5 4.56458 -0.00028 0.00000 -0.03740 -0.03738 4.52720 R6 4.65550 -0.00007 0.00000 -0.00866 -0.00864 4.64686 R7 5.03842 0.00006 0.00000 0.01113 0.01098 5.04940 R8 5.95682 -0.00005 0.00000 0.06763 0.06708 6.02390 R9 4.54098 -0.00017 0.00000 -0.01821 -0.01821 4.52277 R10 5.15218 0.00037 0.00000 0.06397 0.06383 5.21601 R11 4.66623 0.00001 0.00000 -0.01576 -0.01545 4.65077 R12 2.03275 -0.00003 0.00000 0.00035 0.00035 2.03310 R13 2.62517 0.00000 0.00000 0.00027 0.00041 2.62558 R14 5.05620 -0.00003 0.00000 -0.00432 -0.00472 5.05148 R15 5.20099 0.00010 0.00000 0.02383 0.02371 5.22470 R16 5.43834 0.00005 0.00000 0.00551 0.00550 5.44384 R17 5.09053 -0.00007 0.00000 -0.01994 -0.01984 5.07069 R18 5.30234 -0.00006 0.00000 -0.02880 -0.02878 5.27355 R19 2.03242 0.00015 0.00000 0.00094 0.00092 2.03335 R20 2.03027 -0.00013 0.00000 0.00046 0.00052 2.03079 R21 5.08365 -0.00010 0.00000 -0.01384 -0.01386 5.06979 R22 3.85468 -0.00032 0.00000 -0.03087 -0.03081 3.82388 R23 4.65970 -0.00005 0.00000 -0.01459 -0.01450 4.64520 R24 4.54981 -0.00030 0.00000 -0.02740 -0.02733 4.52248 R25 4.67173 -0.00011 0.00000 -0.02401 -0.02394 4.64779 R26 5.27648 0.00010 0.00000 -0.00476 -0.00484 5.27163 R27 4.53397 -0.00022 0.00000 -0.01243 -0.01241 4.52156 R28 2.03070 -0.00016 0.00000 -0.00040 -0.00034 2.03036 R29 2.03272 -0.00006 0.00000 -0.00002 0.00013 2.03285 R30 2.62217 -0.00019 0.00000 0.00378 0.00422 2.62639 R31 2.03530 -0.00078 0.00000 -0.00004 0.00038 2.03568 R32 2.62439 0.00001 0.00000 0.00072 0.00087 2.62526 R33 2.03258 0.00005 0.00000 0.00089 0.00087 2.03345 R34 2.03048 -0.00015 0.00000 0.00016 0.00018 2.03066 A1 1.99106 -0.00005 0.00000 -0.00711 -0.00749 1.98357 A2 2.07158 -0.00004 0.00000 -0.00084 -0.00103 2.07055 A3 2.13208 0.00004 0.00000 0.01137 0.01093 2.14301 A4 1.45214 0.00003 0.00000 -0.00451 -0.00427 1.44787 A5 1.09331 0.00033 0.00000 0.03465 0.03473 1.12804 A6 2.09164 -0.00003 0.00000 -0.00903 -0.00896 2.08268 A7 1.51586 0.00004 0.00000 -0.00640 -0.00610 1.50977 A8 1.49239 0.00013 0.00000 0.02112 0.02125 1.51364 A9 2.28656 0.00004 0.00000 0.00871 0.00850 2.29506 A10 2.35645 0.00006 0.00000 0.01522 0.01477 2.37123 A11 2.20629 0.00004 0.00000 0.01252 0.01201 2.21830 A12 1.65815 -0.00012 0.00000 -0.01012 -0.00996 1.64819 A13 0.72724 -0.00021 0.00000 -0.01345 -0.01346 0.71378 A14 0.75806 -0.00005 0.00000 0.00147 0.00139 0.75945 A15 0.85831 -0.00008 0.00000 0.00105 0.00110 0.85941 A16 1.13646 -0.00023 0.00000 -0.00888 -0.00887 1.12760 A17 0.85466 -0.00004 0.00000 -0.00116 -0.00109 0.85357 A18 0.86889 -0.00010 0.00000 -0.00969 -0.00952 0.85938 A19 2.06522 -0.00003 0.00000 -0.00233 -0.00223 2.06299 A20 2.09725 0.00004 0.00000 0.00490 0.00471 2.10196 A21 1.67175 0.00000 0.00000 0.00268 0.00256 1.67430 A22 1.86724 -0.00006 0.00000 -0.00190 -0.00204 1.86519 A23 2.06841 -0.00004 0.00000 -0.00456 -0.00452 2.06390 A24 1.88536 0.00011 0.00000 0.01750 0.01747 1.90283 A25 1.48901 0.00015 0.00000 0.01824 0.01828 1.50729 A26 2.13326 0.00002 0.00000 0.00539 0.00535 2.13861 A27 1.91840 0.00004 0.00000 -0.00108 -0.00109 1.91731 A28 1.52731 0.00006 0.00000 -0.00303 -0.00301 1.52430 A29 1.68913 -0.00009 0.00000 -0.00635 -0.00639 1.68275 A30 1.86589 -0.00010 0.00000 -0.00156 -0.00168 1.86421 A31 0.92977 0.00001 0.00000 0.00422 0.00425 0.93401 A32 1.02747 0.00000 0.00000 0.00805 0.00805 1.03553 A33 0.77351 -0.00009 0.00000 -0.00238 -0.00230 0.77121 A34 1.03185 0.00000 0.00000 0.00433 0.00436 1.03621 A35 0.94515 0.00002 0.00000 0.00856 0.00858 0.95373 A36 0.76684 -0.00005 0.00000 0.00173 0.00175 0.76858 A37 2.08134 -0.00002 0.00000 -0.00461 -0.00464 2.07670 A38 2.07397 -0.00004 0.00000 0.00135 0.00133 2.07530 A39 2.22074 0.00011 0.00000 0.00491 0.00481 2.22555 A40 1.99032 -0.00007 0.00000 -0.00434 -0.00437 1.98595 A41 2.28149 0.00005 0.00000 0.00338 0.00340 2.28489 A42 1.52843 0.00001 0.00000 -0.00270 -0.00265 1.52578 A43 1.48331 0.00006 0.00000 0.00266 0.00268 1.48599 A44 1.41554 0.00008 0.00000 0.01076 0.01074 1.42628 A45 2.12469 0.00007 0.00000 0.01207 0.01207 2.13676 A46 0.84781 0.00004 0.00000 0.00225 0.00223 0.85004 A47 0.85421 -0.00003 0.00000 0.00377 0.00383 0.85803 A48 0.75840 -0.00001 0.00000 0.00238 0.00239 0.76079 A49 0.75799 -0.00001 0.00000 0.00120 0.00111 0.75910 A50 0.85649 0.00000 0.00000 0.00257 0.00268 0.85916 A51 2.14901 -0.00001 0.00000 -0.00199 -0.00240 2.14660 A52 1.50606 0.00007 0.00000 0.00004 0.00029 1.50635 A53 0.85294 0.00002 0.00000 0.00026 0.00035 0.85329 A54 1.46764 -0.00006 0.00000 -0.01640 -0.01621 1.45143 A55 1.48715 0.00011 0.00000 0.02449 0.02448 1.51164 A56 2.19498 0.00019 0.00000 0.02184 0.02132 2.21630 A57 2.27664 0.00012 0.00000 0.01541 0.01528 2.29192 A58 1.99400 -0.00013 0.00000 -0.00882 -0.00917 1.98483 A59 2.07586 -0.00008 0.00000 -0.00402 -0.00406 2.07180 A60 2.08624 0.00005 0.00000 -0.00513 -0.00534 2.08090 A61 0.93179 0.00003 0.00000 0.00263 0.00266 0.93445 A62 1.03161 0.00001 0.00000 0.00482 0.00485 1.03646 A63 1.69212 -0.00003 0.00000 -0.00909 -0.00904 1.68307 A64 0.77546 -0.00004 0.00000 -0.00396 -0.00395 0.77152 A65 1.03547 0.00001 0.00000 0.00153 0.00153 1.03700 A66 0.94924 0.00003 0.00000 0.00550 0.00550 0.95474 A67 1.46583 0.00026 0.00000 0.03795 0.03797 1.50380 A68 1.87172 -0.00008 0.00000 -0.00637 -0.00648 1.86524 A69 0.76845 -0.00004 0.00000 0.00031 0.00035 0.76880 A70 2.10971 0.00017 0.00000 0.02519 0.02516 2.13487 A71 1.67871 -0.00002 0.00000 -0.00330 -0.00356 1.67515 A72 1.89994 0.00012 0.00000 0.01447 0.01445 1.91439 A73 1.87728 -0.00009 0.00000 -0.01026 -0.01049 1.86679 A74 1.50719 0.00015 0.00000 0.01389 0.01400 1.52119 A75 2.06027 0.00001 0.00000 0.00246 0.00272 2.06298 A76 2.09853 0.00011 0.00000 0.00326 0.00283 2.10136 A77 2.06824 -0.00012 0.00000 -0.00440 -0.00428 2.06395 A78 0.84689 0.00004 0.00000 0.00301 0.00302 0.84991 A79 0.85428 -0.00001 0.00000 0.00378 0.00381 0.85808 A80 2.27288 0.00012 0.00000 0.01027 0.01028 2.28316 A81 0.75789 0.00002 0.00000 0.00240 0.00240 0.76029 A82 2.21582 0.00013 0.00000 0.00908 0.00898 2.22480 A83 1.52259 0.00006 0.00000 0.00186 0.00192 1.52451 A84 1.42628 0.00002 0.00000 0.00119 0.00120 1.42748 A85 1.47412 0.00014 0.00000 0.00984 0.00987 1.48398 A86 2.13597 0.00003 0.00000 0.00156 0.00154 2.13751 A87 2.07904 0.00007 0.00000 -0.00262 -0.00278 2.07625 A88 2.07514 -0.00013 0.00000 0.00011 0.00014 2.07528 A89 1.99249 -0.00008 0.00000 -0.00531 -0.00526 1.98723 D1 2.92032 -0.00024 0.00000 -0.03808 -0.03804 2.88228 D2 -0.56800 -0.00035 0.00000 -0.04538 -0.04544 -0.61344 D3 -1.33249 -0.00020 0.00000 -0.03851 -0.03853 -1.37102 D4 -1.67881 -0.00021 0.00000 -0.04365 -0.04362 -1.72242 D5 0.33313 0.00000 0.00000 -0.00245 -0.00255 0.33059 D6 3.12800 -0.00011 0.00000 -0.00975 -0.00995 3.11805 D7 2.36351 0.00003 0.00000 -0.00288 -0.00304 2.36047 D8 2.01719 0.00003 0.00000 -0.00802 -0.00813 2.00906 D9 -1.55382 -0.00020 0.00000 -0.03606 -0.03623 -1.59005 D10 1.24105 -0.00031 0.00000 -0.04336 -0.04363 1.19742 D11 0.47656 -0.00017 0.00000 -0.03649 -0.03672 0.43984 D12 0.13024 -0.00017 0.00000 -0.04163 -0.04181 0.08843 D13 -2.29039 0.00009 0.00000 -0.00364 -0.00342 -2.29380 D14 0.50448 -0.00002 0.00000 -0.01094 -0.01082 0.49366 D15 -0.26001 0.00012 0.00000 -0.00407 -0.00391 -0.26392 D16 -0.60633 0.00012 0.00000 -0.00921 -0.00899 -0.61533 D17 -2.58390 0.00010 0.00000 0.01820 0.01824 -2.56566 D18 -3.04247 0.00014 0.00000 0.01925 0.01927 -3.02320 D19 -2.21084 0.00002 0.00000 0.02673 0.02664 -2.18420 D20 -2.02409 -0.00012 0.00000 -0.02599 -0.02600 -2.05009 D21 -2.48266 -0.00009 0.00000 -0.02494 -0.02496 -2.50763 D22 -1.65103 -0.00020 0.00000 -0.01746 -0.01760 -1.66863 D23 -3.04766 -0.00012 0.00000 -0.02810 -0.02794 -3.07560 D24 2.77696 -0.00008 0.00000 -0.02706 -0.02691 2.75005 D25 -2.67460 -0.00019 0.00000 -0.01958 -0.01954 -2.69414 D26 -2.07922 0.00012 0.00000 0.02829 0.02811 -2.05110 D27 -3.09931 0.00003 0.00000 0.00385 0.00396 -3.09535 D28 0.61361 0.00029 0.00000 0.01958 0.01964 0.63324 D29 -1.15516 0.00012 0.00000 -0.00068 -0.00064 -1.15579 D30 -0.30507 -0.00008 0.00000 -0.00302 -0.00300 -0.30807 D31 -2.87534 0.00018 0.00000 0.01271 0.01268 -2.86266 D32 1.63908 0.00001 0.00000 -0.00755 -0.00759 1.63149 D33 -2.30840 -0.00014 0.00000 -0.01813 -0.01806 -2.32646 D34 1.40452 0.00012 0.00000 -0.00241 -0.00238 1.40214 D35 -0.36424 -0.00005 0.00000 -0.02266 -0.02266 -0.38690 D36 -1.94387 -0.00018 0.00000 -0.02225 -0.02220 -1.96607 D37 1.76905 0.00008 0.00000 -0.00653 -0.00652 1.76253 D38 0.00028 -0.00009 0.00000 -0.02678 -0.02680 -0.02651 D39 2.48889 -0.00014 0.00000 -0.01838 -0.01855 2.47034 D40 1.46368 -0.00012 0.00000 -0.01868 -0.01862 1.44506 D41 1.93698 -0.00002 0.00000 0.02049 0.02041 1.95739 D42 -1.64809 -0.00019 0.00000 -0.02021 -0.02041 -1.66849 D43 -2.67329 -0.00017 0.00000 -0.02051 -0.02048 -2.69377 D44 -2.20000 -0.00007 0.00000 0.01866 0.01856 -2.18144 D45 -2.01788 -0.00018 0.00000 -0.03114 -0.03117 -2.04905 D46 -3.04308 -0.00015 0.00000 -0.03144 -0.03124 -3.07433 D47 -2.56979 -0.00005 0.00000 0.00773 0.00779 -2.56200 D48 -2.47609 -0.00015 0.00000 -0.03064 -0.03067 -2.50676 D49 2.78189 -0.00012 0.00000 -0.03094 -0.03074 2.75115 D50 -3.02800 -0.00002 0.00000 0.00823 0.00829 -3.01971 D51 -0.86417 -0.00012 0.00000 -0.02072 -0.02070 -0.88486 D52 2.42356 -0.00005 0.00000 -0.00324 -0.00323 2.42033 D53 -2.43087 0.00008 0.00000 0.00932 0.00934 -2.42153 D54 3.09273 0.00015 0.00000 0.02865 0.02880 3.12153 D55 1.75349 -0.00020 0.00000 -0.03411 -0.03407 1.71942 D56 -3.10094 -0.00008 0.00000 -0.02155 -0.02150 -3.12244 D57 2.42266 0.00000 0.00000 -0.00221 -0.00205 2.42061 D58 -3.10467 -0.00004 0.00000 -0.01902 -0.01902 -3.12368 D59 -1.67591 0.00008 0.00000 -0.00646 -0.00644 -1.68235 D60 -2.43549 0.00016 0.00000 0.01287 0.01301 -2.42248 D61 2.70026 0.00013 0.00000 0.00961 0.00952 2.70978 D62 1.67115 0.00012 0.00000 0.00958 0.00951 1.68066 D63 2.11211 0.00018 0.00000 0.02456 0.02452 2.13664 D64 -1.43695 0.00011 0.00000 0.00795 0.00790 -1.42905 D65 -2.46605 0.00010 0.00000 0.00792 0.00789 -2.45816 D66 -2.02509 0.00016 0.00000 0.02290 0.02290 -2.00219 D67 3.13472 -0.00001 0.00000 -0.01620 -0.01613 3.11859 D68 2.10561 -0.00002 0.00000 -0.01623 -0.01614 2.08948 D69 2.54658 0.00003 0.00000 -0.00126 -0.00113 2.54545 D70 -2.68423 -0.00005 0.00000 -0.01914 -0.01908 -2.70331 D71 2.56985 -0.00006 0.00000 -0.01917 -0.01909 2.55076 D72 3.01081 -0.00001 0.00000 -0.00420 -0.00408 3.00674 D73 2.55090 -0.00002 0.00000 -0.00517 -0.00508 2.54581 D74 3.01744 -0.00007 0.00000 -0.00985 -0.00982 3.00762 D75 2.11318 0.00014 0.00000 0.02318 0.02303 2.13620 D76 -2.03264 0.00018 0.00000 0.02935 0.02940 -2.00324 D77 3.13535 0.00000 0.00000 -0.01707 -0.01703 3.11832 D78 -2.68129 -0.00005 0.00000 -0.02176 -0.02177 -2.70306 D79 2.69764 0.00016 0.00000 0.01127 0.01108 2.70872 D80 -1.44818 0.00020 0.00000 0.01744 0.01745 -1.43073 D81 2.10594 0.00002 0.00000 -0.01746 -0.01740 2.08854 D82 2.57248 -0.00003 0.00000 -0.02214 -0.02214 2.55035 D83 1.66822 0.00018 0.00000 0.01088 0.01071 1.67893 D84 -2.47759 0.00022 0.00000 0.01705 0.01708 -2.46051 D85 -2.00389 -0.00005 0.00000 -0.01047 -0.01048 -2.01437 D86 -0.92821 -0.00001 0.00000 0.01182 0.01179 -0.91641 D87 0.48399 -0.00022 0.00000 -0.04117 -0.04161 0.44237 D88 0.13699 -0.00022 0.00000 -0.04556 -0.04587 0.09112 D89 -1.52698 -0.00035 0.00000 -0.05722 -0.05759 -1.58457 D90 1.25577 -0.00040 0.00000 -0.05408 -0.05456 1.20121 D91 -1.34281 -0.00021 0.00000 -0.03045 -0.03051 -1.37332 D92 -1.68980 -0.00021 0.00000 -0.03484 -0.03477 -1.72458 D93 2.92941 -0.00034 0.00000 -0.04650 -0.04649 2.88292 D94 -0.57103 -0.00038 0.00000 -0.04335 -0.04346 -0.61449 D95 2.34869 0.00015 0.00000 0.00789 0.00774 2.35643 D96 2.00170 0.00014 0.00000 0.00350 0.00348 2.00518 D97 0.33773 0.00001 0.00000 -0.00815 -0.00824 0.32949 D98 3.12048 -0.00003 0.00000 -0.00501 -0.00521 3.11527 D99 -0.37125 0.00008 0.00000 -0.01732 -0.01738 -0.38863 D100 -2.29972 -0.00019 0.00000 -0.02546 -0.02539 -2.32510 D101 1.41053 0.00010 0.00000 -0.00891 -0.00895 1.40158 D102 -0.00444 0.00005 0.00000 -0.02331 -0.02337 -0.02781 D103 -1.93290 -0.00023 0.00000 -0.03145 -0.03138 -1.96428 D104 1.77734 0.00006 0.00000 -0.01490 -0.01493 1.76240 D105 -1.17108 0.00029 0.00000 0.01213 0.01215 -1.15894 D106 -3.09955 0.00002 0.00000 0.00399 0.00414 -3.09541 D107 0.61070 0.00031 0.00000 0.02054 0.02058 0.63128 D108 1.61005 0.00028 0.00000 0.01668 0.01660 1.62665 D109 -0.31841 0.00000 0.00000 0.00855 0.00859 -0.30983 D110 -2.89135 0.00029 0.00000 0.02509 0.02503 -2.86633 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.064405 0.001800 NO RMS Displacement 0.011404 0.001200 NO Predicted change in Energy=-2.634957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.234770 0.290063 -0.489627 2 1 0 -1.211592 -0.157313 -0.462081 3 1 0 -0.248422 1.342719 -0.709192 4 6 0 0.838858 -0.480830 -0.918562 5 1 0 1.754561 0.021588 -1.176557 6 6 0 0.893612 -1.837408 -0.623396 7 1 0 1.756061 -2.403265 -0.929605 8 1 0 -0.018612 -2.405478 -0.619859 9 6 0 0.058692 0.321730 1.508959 10 1 0 0.983604 0.868147 1.490457 11 1 0 -0.784863 0.909371 1.825668 12 6 0 0.090896 -1.035252 1.807592 13 1 0 -0.835331 -1.522405 2.062976 14 6 0 1.153341 -1.823395 1.383325 15 1 0 1.133938 -2.879229 1.590037 16 1 0 2.141283 -1.400843 1.371626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074749 0.000000 3 H 1.075397 1.799682 0.000000 4 C 1.389583 2.125414 2.133388 0.000000 5 H 2.121649 3.056231 2.444537 1.075871 0.000000 6 C 2.411903 2.698264 3.380061 1.389397 2.122048 7 H 3.378018 3.750979 4.254284 2.130056 2.437396 8 H 2.707328 2.549969 3.756297 2.128085 3.056911 9 C 2.020264 2.393346 2.461083 2.673130 3.190306 10 H 2.395693 3.111729 2.565455 2.764790 2.902413 11 H 2.459011 2.560021 2.626989 3.478495 4.031152 12 C 2.672028 2.760193 3.479092 2.880755 3.576288 13 H 3.187710 2.894989 4.029679 3.574543 4.425611 14 C 3.146666 3.431364 4.045719 2.683294 3.212230 15 H 4.030233 4.137817 5.002221 3.483168 4.056347 16 H 3.459632 4.018784 4.191375 2.790645 2.943824 6 7 8 9 10 6 C 0.000000 7 H 1.076000 0.000000 8 H 1.074648 1.801503 0.000000 9 C 3.147365 4.031533 3.460564 0.000000 10 H 3.434603 4.141923 4.021751 1.074418 0.000000 11 H 4.044748 5.002138 4.189984 1.075737 1.800427 12 C 2.682817 3.483745 2.789628 1.389828 2.126130 13 H 3.210150 4.055462 2.940145 2.122981 3.057947 14 C 2.023508 2.459506 2.392706 2.411556 2.699015 15 H 2.458136 2.638593 2.537016 3.377702 3.751712 16 H 2.393195 2.539470 3.104907 2.706160 2.550031 11 12 13 14 15 11 H 0.000000 12 C 2.132801 0.000000 13 H 2.443849 1.077235 0.000000 14 C 3.379394 1.389230 2.123049 0.000000 15 H 4.253329 2.129676 2.437758 1.076054 0.000000 16 H 3.755738 2.127865 3.058263 1.074577 1.802240 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 0.970312 -1.207585 0.265659 2 1 0 0.806637 -1.262477 1.326452 3 1 0 1.296221 -2.135596 -0.169150 4 6 0 1.413388 -0.008240 -0.278580 5 1 0 1.805399 -0.018631 -1.280437 6 6 0 0.984708 1.204205 0.247380 7 1 0 1.308215 2.118380 -0.218887 8 1 0 0.838163 1.287235 1.308746 9 6 0 -0.978614 -1.201471 -0.266427 10 1 0 -0.818340 -1.258712 -1.327280 11 1 0 -1.308512 -2.126777 0.171964 12 6 0 -1.412842 0.000771 0.279175 13 1 0 -1.801643 -0.007081 1.283769 14 6 0 -0.977216 1.210014 -0.248007 15 1 0 -1.293764 2.126266 0.219082 16 1 0 -0.830798 1.291226 -1.309460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913170 4.0287982 2.4709179 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 231.7070323308 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) = -231.619282190 A.U. after 12 cycles Convg = 0.2615D-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 -0.000869809 -0.000822507 0.000463273 2 1 0.000172815 0.000263956 -0.000092081 3 1 0.000681547 0.000449353 0.000177423 4 6 0.000251479 -0.000354830 0.000183038 5 1 -0.000014768 -0.000043013 -0.000046018 6 6 -0.000384514 0.000226658 -0.000395444 7 1 -0.000020690 0.000002734 -0.000031397 8 1 0.000199573 0.000281156 0.000177645 9 6 0.000270136 -0.000011933 -0.000407885 10 1 -0.000118355 0.000067821 0.000027012 11 1 -0.000422994 -0.000242226 -0.000143037 12 6 -0.000447112 -0.000439176 -0.000087805 13 1 0.000928859 0.000461664 -0.000127103 14 6 -0.000088010 0.000129284 0.000348276 15 1 0.000155732 0.000073660 0.000061680 16 1 -0.000293889 -0.000042601 -0.000107577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928859 RMS 0.000337773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000721947 RMS 0.000084608 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 --- -0.02405 0.00232 0.00429 0.00595 0.00704 Eigenvalues --- 0.00824 0.00857 0.00951 0.00978 0.00991 Eigenvalues --- 0.01055 0.01079 0.01170 0.01220 0.01414 Eigenvalues --- 0.01568 0.01743 0.01827 0.02116 0.02614 Eigenvalues --- 0.03232 0.03497 0.03722 0.04636 0.05519 Eigenvalues --- 0.05851 0.05904 0.07015 0.15152 0.20985 Eigenvalues --- 0.22634 0.24542 0.25642 0.26306 0.26653 Eigenvalues --- 0.28262 0.31377 0.31651 0.31717 0.32646 Eigenvalues --- 0.33270 0.40472 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R9 R25 1 0.30641 -0.29913 0.19289 0.18181 -0.18071 R24 R27 R23 R11 R6 1 -0.17230 -0.16707 -0.16657 0.16386 0.15602 RFO step: Lambda0=2.770690766D-06 Lambda=-6.23533815D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00610180 RMS(Int)= 0.00005963 Iteration 2 RMS(Cart)= 0.00002952 RMS(Int)= 0.00003516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03098 -0.00015 0.00000 -0.00054 -0.00052 2.03046 R2 2.03221 0.00031 0.00000 0.00042 0.00044 2.03264 R3 2.62593 0.00002 0.00000 -0.00055 -0.00045 2.62548 R4 3.81775 -0.00009 0.00000 -0.00200 -0.00202 3.81573 R5 4.52720 -0.00006 0.00000 -0.00515 -0.00512 4.52208 R6 4.64686 -0.00006 0.00000 -0.00500 -0.00500 4.64185 R7 5.04940 -0.00002 0.00000 0.00558 0.00555 5.05495 R8 6.02390 -0.00038 0.00000 0.01757 0.01751 6.04141 R9 4.52277 -0.00011 0.00000 -0.00087 -0.00084 4.52193 R10 5.21601 0.00004 0.00000 0.02550 0.02548 5.24149 R11 4.65077 0.00000 0.00000 -0.00972 -0.00968 4.64109 R12 2.03310 -0.00002 0.00000 -0.00001 -0.00001 2.03309 R13 2.62558 -0.00023 0.00000 0.00044 0.00047 2.62605 R14 5.05148 -0.00007 0.00000 0.00298 0.00290 5.05439 R15 5.22470 0.00000 0.00000 0.01636 0.01633 5.24103 R16 5.44384 0.00001 0.00000 -0.00288 -0.00288 5.44095 R17 5.07069 -0.00002 0.00000 -0.00973 -0.00974 5.06095 R18 5.27355 -0.00011 0.00000 -0.02022 -0.02023 5.25333 R19 2.03335 -0.00003 0.00000 0.00015 0.00016 2.03351 R20 2.03079 -0.00021 0.00000 -0.00070 -0.00070 2.03009 R21 5.06979 -0.00004 0.00000 -0.00841 -0.00844 5.06135 R22 3.82388 0.00013 0.00000 -0.00713 -0.00713 3.81675 R23 4.64520 0.00009 0.00000 -0.00134 -0.00132 4.64388 R24 4.52248 -0.00002 0.00000 -0.00660 -0.00658 4.51590 R25 4.64779 0.00008 0.00000 -0.00545 -0.00545 4.64235 R26 5.27163 -0.00014 0.00000 -0.01660 -0.01662 5.25501 R27 4.52156 -0.00003 0.00000 -0.00467 -0.00465 4.51691 R28 2.03036 -0.00002 0.00000 0.00014 0.00014 2.03049 R29 2.03285 0.00016 0.00000 -0.00009 -0.00005 2.03280 R30 2.62639 -0.00002 0.00000 -0.00102 -0.00094 2.62546 R31 2.03568 -0.00072 0.00000 -0.00215 -0.00211 2.03357 R32 2.62526 -0.00019 0.00000 0.00077 0.00081 2.62608 R33 2.03345 -0.00009 0.00000 0.00008 0.00008 2.03353 R34 2.03066 -0.00018 0.00000 -0.00046 -0.00046 2.03020 A1 1.98357 0.00006 0.00000 0.00130 0.00132 1.98490 A2 2.07055 0.00005 0.00000 0.00395 0.00398 2.07453 A3 2.14301 0.00003 0.00000 0.00014 0.00001 2.14301 A4 1.44787 -0.00004 0.00000 -0.00780 -0.00776 1.44011 A5 1.12804 0.00016 0.00000 0.01257 0.01259 1.14063 A6 2.08268 -0.00010 0.00000 -0.00425 -0.00430 2.07838 A7 1.50977 -0.00012 0.00000 -0.01385 -0.01380 1.49596 A8 1.51364 -0.00002 0.00000 0.00306 0.00318 1.51682 A9 2.29506 -0.00007 0.00000 -0.00648 -0.00657 2.28850 A10 2.37123 -0.00001 0.00000 0.00032 0.00016 2.37139 A11 2.21830 0.00005 0.00000 0.00316 0.00303 2.22133 A12 1.64819 -0.00005 0.00000 -0.00635 -0.00633 1.64185 A13 0.71378 -0.00007 0.00000 -0.00443 -0.00439 0.70939 A14 0.75945 0.00004 0.00000 0.00086 0.00086 0.76031 A15 0.85941 0.00001 0.00000 0.00021 0.00023 0.85965 A16 1.12760 -0.00008 0.00000 -0.00299 -0.00296 1.12464 A17 0.85357 0.00001 0.00000 -0.00117 -0.00115 0.85242 A18 0.85938 -0.00002 0.00000 -0.00427 -0.00423 0.85515 A19 2.06299 0.00003 0.00000 -0.00026 -0.00024 2.06274 A20 2.10196 -0.00005 0.00000 0.00137 0.00134 2.10330 A21 1.67430 -0.00005 0.00000 0.00377 0.00374 1.67804 A22 1.86519 -0.00006 0.00000 0.00160 0.00156 1.86675 A23 2.06390 0.00002 0.00000 -0.00119 -0.00118 2.06271 A24 1.90283 0.00001 0.00000 0.00510 0.00509 1.90792 A25 1.50729 0.00001 0.00000 0.00574 0.00576 1.51305 A26 2.13861 0.00000 0.00000 -0.00026 -0.00026 2.13835 A27 1.91731 0.00000 0.00000 -0.00472 -0.00473 1.91258 A28 1.52430 0.00003 0.00000 -0.00588 -0.00588 1.51842 A29 1.68275 -0.00001 0.00000 -0.00224 -0.00226 1.68049 A30 1.86421 0.00001 0.00000 0.00163 0.00158 1.86578 A31 0.93401 -0.00004 0.00000 0.00105 0.00106 0.93508 A32 1.03553 -0.00005 0.00000 0.00239 0.00240 1.03793 A33 0.77121 0.00000 0.00000 -0.00039 -0.00038 0.77084 A34 1.03621 -0.00002 0.00000 0.00169 0.00171 1.03792 A35 0.95373 -0.00002 0.00000 0.00316 0.00318 0.95691 A36 0.76858 -0.00005 0.00000 0.00174 0.00175 0.77033 A37 2.07670 -0.00004 0.00000 -0.00087 -0.00088 2.07582 A38 2.07530 0.00002 0.00000 0.00033 0.00034 2.07564 A39 2.22555 -0.00002 0.00000 -0.00180 -0.00186 2.22369 A40 1.98595 0.00003 0.00000 0.00078 0.00078 1.98674 A41 2.28489 -0.00005 0.00000 0.00220 0.00219 2.28708 A42 1.52578 0.00000 0.00000 -0.00283 -0.00281 1.52298 A43 1.48599 0.00001 0.00000 0.00362 0.00363 1.48962 A44 1.42628 0.00001 0.00000 0.00494 0.00495 1.43123 A45 2.13676 -0.00006 0.00000 0.00270 0.00268 2.13944 A46 0.85004 -0.00006 0.00000 0.00101 0.00101 0.85105 A47 0.85803 -0.00006 0.00000 0.00163 0.00164 0.85967 A48 0.76079 -0.00006 0.00000 0.00050 0.00050 0.76129 A49 0.75910 0.00006 0.00000 0.00131 0.00131 0.76041 A50 0.85916 0.00001 0.00000 0.00055 0.00059 0.85975 A51 2.14660 -0.00001 0.00000 -0.00338 -0.00350 2.14311 A52 1.50635 -0.00007 0.00000 -0.01001 -0.00998 1.49637 A53 0.85329 0.00004 0.00000 -0.00076 -0.00075 0.85254 A54 1.45143 -0.00008 0.00000 -0.01136 -0.01133 1.44011 A55 1.51164 -0.00002 0.00000 0.00542 0.00552 1.51716 A56 2.21630 0.00011 0.00000 0.00555 0.00541 2.22171 A57 2.29192 -0.00003 0.00000 -0.00284 -0.00291 2.28901 A58 1.98483 0.00001 0.00000 -0.00014 -0.00015 1.98468 A59 2.07180 0.00005 0.00000 0.00259 0.00263 2.07443 A60 2.08090 -0.00007 0.00000 -0.00263 -0.00265 2.07825 A61 0.93445 -0.00005 0.00000 0.00067 0.00069 0.93514 A62 1.03646 -0.00006 0.00000 0.00155 0.00157 1.03803 A63 1.68307 0.00000 0.00000 -0.00274 -0.00274 1.68033 A64 0.77152 -0.00001 0.00000 -0.00070 -0.00069 0.77083 A65 1.03700 -0.00004 0.00000 0.00110 0.00111 1.03811 A66 0.95474 -0.00003 0.00000 0.00247 0.00249 0.95723 A67 1.50380 0.00008 0.00000 0.00980 0.00982 1.51362 A68 1.86524 0.00001 0.00000 0.00061 0.00057 1.86581 A69 0.76880 -0.00006 0.00000 0.00141 0.00142 0.77022 A70 2.13487 0.00004 0.00000 0.00396 0.00395 2.13881 A71 1.67515 -0.00008 0.00000 0.00272 0.00267 1.67781 A72 1.91439 0.00002 0.00000 -0.00131 -0.00132 1.91306 A73 1.86679 -0.00010 0.00000 -0.00011 -0.00017 1.86663 A74 1.52119 0.00005 0.00000 -0.00217 -0.00216 1.51903 A75 2.06298 0.00006 0.00000 0.00012 0.00016 2.06315 A76 2.10136 -0.00003 0.00000 0.00144 0.00138 2.10274 A77 2.06395 -0.00002 0.00000 -0.00095 -0.00094 2.06301 A78 0.84991 -0.00007 0.00000 0.00139 0.00140 0.85131 A79 0.85808 -0.00008 0.00000 0.00156 0.00157 0.85965 A80 2.28316 -0.00003 0.00000 0.00493 0.00492 2.28807 A81 0.76029 -0.00004 0.00000 0.00099 0.00099 0.76127 A82 2.22480 -0.00002 0.00000 -0.00062 -0.00067 2.22413 A83 1.52451 0.00002 0.00000 -0.00083 -0.00080 1.52371 A84 1.42748 -0.00001 0.00000 0.00312 0.00314 1.43061 A85 1.48398 0.00006 0.00000 0.00649 0.00651 1.49049 A86 2.13751 -0.00007 0.00000 0.00116 0.00114 2.13864 A87 2.07625 -0.00001 0.00000 -0.00081 -0.00083 2.07542 A88 2.07528 0.00002 0.00000 0.00025 0.00027 2.07555 A89 1.98723 0.00000 0.00000 -0.00029 -0.00028 1.98695 D1 2.88228 -0.00004 0.00000 -0.01051 -0.01051 2.87177 D2 -0.61344 -0.00004 0.00000 -0.01100 -0.01101 -0.62445 D3 -1.37102 -0.00007 0.00000 -0.01382 -0.01383 -1.38485 D4 -1.72242 -0.00003 0.00000 -0.01671 -0.01672 -1.73914 D5 0.33059 -0.00010 0.00000 -0.01279 -0.01279 0.31780 D6 3.11805 -0.00009 0.00000 -0.01327 -0.01329 3.10476 D7 2.36047 -0.00012 0.00000 -0.01609 -0.01611 2.34436 D8 2.00906 -0.00009 0.00000 -0.01898 -0.01899 1.99007 D9 -1.59005 -0.00001 0.00000 -0.01593 -0.01595 -1.60600 D10 1.19742 -0.00001 0.00000 -0.01641 -0.01645 1.18097 D11 0.43984 -0.00004 0.00000 -0.01923 -0.01927 0.42057 D12 0.08843 -0.00001 0.00000 -0.02212 -0.02215 0.06628 D13 -2.29380 0.00010 0.00000 -0.00037 -0.00034 -2.29415 D14 0.49366 0.00011 0.00000 -0.00085 -0.00084 0.49282 D15 -0.26392 0.00008 0.00000 -0.00367 -0.00366 -0.26758 D16 -0.61533 0.00011 0.00000 -0.00656 -0.00655 -0.62187 D17 -2.56566 0.00015 0.00000 0.01268 0.01263 -2.55303 D18 -3.02320 0.00017 0.00000 0.01208 0.01203 -3.01117 D19 -2.18420 0.00017 0.00000 0.02059 0.02053 -2.16367 D20 -2.05009 -0.00002 0.00000 -0.01462 -0.01461 -2.06470 D21 -2.50763 0.00000 0.00000 -0.01522 -0.01521 -2.52284 D22 -1.66863 0.00000 0.00000 -0.00671 -0.00671 -1.67534 D23 -3.07560 -0.00006 0.00000 -0.01628 -0.01626 -3.09185 D24 2.75005 -0.00004 0.00000 -0.01689 -0.01686 2.73319 D25 -2.69414 -0.00004 0.00000 -0.00837 -0.00836 -2.70250 D26 -2.05110 0.00003 0.00000 0.01637 0.01633 -2.03477 D27 -3.09535 0.00002 0.00000 -0.00417 -0.00415 -3.09951 D28 0.63324 -0.00002 0.00000 -0.00487 -0.00486 0.62839 D29 -1.15579 -0.00004 0.00000 -0.01105 -0.01103 -1.16682 D30 -0.30807 0.00002 0.00000 -0.00447 -0.00447 -0.31254 D31 -2.86266 -0.00001 0.00000 -0.00517 -0.00517 -2.86783 D32 1.63149 -0.00003 0.00000 -0.01135 -0.01134 1.62015 D33 -2.32646 0.00001 0.00000 -0.00867 -0.00864 -2.33510 D34 1.40214 -0.00002 0.00000 -0.00937 -0.00935 1.39279 D35 -0.38690 -0.00004 0.00000 -0.01555 -0.01552 -0.40242 D36 -1.96607 -0.00001 0.00000 -0.01180 -0.01179 -1.97786 D37 1.76253 -0.00004 0.00000 -0.01249 -0.01250 1.75003 D38 -0.02651 -0.00006 0.00000 -0.01867 -0.01867 -0.04518 D39 2.47034 -0.00003 0.00000 -0.00682 -0.00683 2.46351 D40 1.44506 -0.00008 0.00000 -0.00875 -0.00874 1.43632 D41 1.95739 0.00010 0.00000 0.01771 0.01768 1.97507 D42 -1.66849 -0.00001 0.00000 -0.00741 -0.00743 -1.67592 D43 -2.69377 -0.00006 0.00000 -0.00934 -0.00934 -2.70311 D44 -2.18144 0.00012 0.00000 0.01712 0.01708 -2.16436 D45 -2.04905 -0.00005 0.00000 -0.01605 -0.01606 -2.06511 D46 -3.07433 -0.00010 0.00000 -0.01798 -0.01797 -3.09229 D47 -2.56200 0.00008 0.00000 0.00847 0.00846 -2.55354 D48 -2.50676 -0.00002 0.00000 -0.01668 -0.01668 -2.52344 D49 2.75115 -0.00008 0.00000 -0.01861 -0.01859 2.73256 D50 -3.01971 0.00010 0.00000 0.00785 0.00784 -3.01188 D51 -0.88486 -0.00002 0.00000 -0.01287 -0.01287 -0.89773 D52 2.42033 -0.00002 0.00000 -0.00121 -0.00121 2.41912 D53 -2.42153 -0.00001 0.00000 0.00235 0.00236 -2.41917 D54 3.12153 0.00007 0.00000 0.01371 0.01372 3.13525 D55 1.71942 -0.00007 0.00000 -0.01606 -0.01606 1.70336 D56 -3.12244 -0.00005 0.00000 -0.01250 -0.01249 -3.13493 D57 2.42061 0.00003 0.00000 -0.00115 -0.00112 2.41949 D58 -3.12368 -0.00005 0.00000 -0.01190 -0.01190 -3.13558 D59 -1.68235 -0.00004 0.00000 -0.00834 -0.00833 -1.69069 D60 -2.42248 0.00004 0.00000 0.00301 0.00303 -2.41945 D61 2.70978 -0.00001 0.00000 -0.00180 -0.00181 2.70797 D62 1.68066 -0.00001 0.00000 -0.00174 -0.00174 1.67892 D63 2.13664 0.00003 0.00000 0.01136 0.01137 2.14800 D64 -1.42905 0.00000 0.00000 -0.00191 -0.00192 -1.43097 D65 -2.45816 -0.00001 0.00000 -0.00185 -0.00185 -2.46001 D66 -2.00219 0.00004 0.00000 0.01125 0.01126 -1.99093 D67 3.11859 0.00000 0.00000 -0.01188 -0.01187 3.10672 D68 2.08948 -0.00001 0.00000 -0.01182 -0.01180 2.07768 D69 2.54545 0.00004 0.00000 0.00128 0.00131 2.54676 D70 -2.70331 0.00000 0.00000 -0.01370 -0.01369 -2.71700 D71 2.55076 -0.00001 0.00000 -0.01364 -0.01363 2.53714 D72 3.00674 0.00004 0.00000 -0.00054 -0.00052 3.00622 D73 2.54581 0.00002 0.00000 0.00066 0.00068 2.54649 D74 3.00762 -0.00001 0.00000 -0.00181 -0.00180 3.00582 D75 2.13620 0.00003 0.00000 0.01137 0.01136 2.14756 D76 -2.00324 0.00006 0.00000 0.01239 0.01239 -1.99086 D77 3.11832 -0.00001 0.00000 -0.01208 -0.01207 3.10625 D78 -2.70306 -0.00004 0.00000 -0.01455 -0.01455 -2.71761 D79 2.70872 0.00000 0.00000 -0.00137 -0.00139 2.70732 D80 -1.43073 0.00003 0.00000 -0.00036 -0.00037 -1.43110 D81 2.08854 0.00002 0.00000 -0.01149 -0.01147 2.07707 D82 2.55035 -0.00001 0.00000 -0.01395 -0.01395 2.53640 D83 1.67893 0.00002 0.00000 -0.00077 -0.00079 1.67814 D84 -2.46051 0.00006 0.00000 0.00024 0.00024 -2.46028 D85 -2.01437 -0.00004 0.00000 -0.00902 -0.00902 -2.02339 D86 -0.91641 -0.00002 0.00000 0.00818 0.00817 -0.90824 D87 0.44237 -0.00007 0.00000 -0.02150 -0.02158 0.42079 D88 0.09112 -0.00004 0.00000 -0.02434 -0.02440 0.06672 D89 -1.58457 -0.00006 0.00000 -0.02174 -0.02179 -1.60636 D90 1.20121 -0.00005 0.00000 -0.02002 -0.02010 1.18111 D91 -1.37332 -0.00008 0.00000 -0.01145 -0.01148 -1.38481 D92 -1.72458 -0.00004 0.00000 -0.01429 -0.01430 -1.73888 D93 2.88292 -0.00007 0.00000 -0.01169 -0.01169 2.87123 D94 -0.61449 -0.00006 0.00000 -0.00997 -0.01000 -0.62448 D95 2.35643 -0.00007 0.00000 -0.01110 -0.01114 2.34529 D96 2.00518 -0.00004 0.00000 -0.01394 -0.01396 1.99122 D97 0.32949 -0.00006 0.00000 -0.01134 -0.01135 0.31814 D98 3.11527 -0.00005 0.00000 -0.00962 -0.00965 3.10562 D99 -0.38863 0.00000 0.00000 -0.01404 -0.01404 -0.40267 D100 -2.32510 0.00000 0.00000 -0.01138 -0.01136 -2.33646 D101 1.40158 -0.00001 0.00000 -0.00972 -0.00971 1.39187 D102 -0.02781 -0.00003 0.00000 -0.01776 -0.01778 -0.04559 D103 -1.96428 -0.00004 0.00000 -0.01510 -0.01510 -1.97938 D104 1.76240 -0.00005 0.00000 -0.01344 -0.01346 1.74895 D105 -1.15894 0.00003 0.00000 -0.00804 -0.00803 -1.16697 D106 -3.09541 0.00002 0.00000 -0.00538 -0.00535 -3.10076 D107 0.63128 0.00001 0.00000 -0.00372 -0.00371 0.62757 D108 1.62665 0.00006 0.00000 -0.00610 -0.00612 1.62053 D109 -0.30983 0.00005 0.00000 -0.00344 -0.00343 -0.31326 D110 -2.86633 0.00004 0.00000 -0.00178 -0.00179 -2.86812 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.038410 0.001800 NO RMS Displacement 0.006101 0.001200 NO Predicted change in Energy=-3.043517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230126 0.293463 -0.490539 2 1 0 -1.212371 -0.141596 -0.470107 3 1 0 -0.228096 1.347760 -0.703685 4 6 0 0.838954 -0.484025 -0.918165 5 1 0 1.757344 0.013041 -1.176952 6 6 0 0.888022 -1.840665 -0.621111 7 1 0 1.746530 -2.410742 -0.930850 8 1 0 -0.026696 -2.403934 -0.611740 9 6 0 0.051853 0.318836 1.508709 10 1 0 0.970970 0.875238 1.495732 11 1 0 -0.799578 0.897160 1.821385 12 6 0 0.093247 -1.037421 1.807203 13 1 0 -0.827895 -1.529478 2.066843 14 6 0 1.158654 -1.820894 1.380315 15 1 0 1.146612 -2.875769 1.592640 16 1 0 2.143831 -1.392775 1.362085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074476 0.000000 3 H 1.075629 1.800426 0.000000 4 C 1.389347 2.127428 2.130736 0.000000 5 H 2.121282 3.056591 2.438735 1.075865 0.000000 6 C 2.412842 2.705788 3.379141 1.389648 2.121534 7 H 3.378426 3.757180 4.251715 2.129810 2.436269 8 H 2.707771 2.558136 3.758221 2.128215 3.056801 9 C 2.019195 2.392901 2.455961 2.674666 3.196090 10 H 2.392983 3.108931 2.549210 2.773432 2.916334 11 H 2.456362 2.549577 2.627853 3.478160 4.038507 12 C 2.674965 2.773676 3.478061 2.879229 3.574615 13 H 3.196974 2.917217 4.039069 3.575141 4.425498 14 C 3.146317 3.444687 4.038131 2.678141 3.203336 15 H 4.034733 4.158777 5.000112 3.481269 4.048315 16 H 3.451273 4.023242 4.171808 2.779941 2.927866 6 7 8 9 10 6 C 0.000000 7 H 1.076086 0.000000 8 H 1.074277 1.801724 0.000000 9 C 3.146230 4.034101 3.451949 0.000000 10 H 3.444421 4.157818 4.023648 1.074490 0.000000 11 H 4.038498 4.999967 4.173088 1.075713 1.800381 12 C 2.678353 3.480846 2.780832 1.389333 2.127364 13 H 3.204108 4.048513 2.929403 2.121729 3.056917 14 C 2.019737 2.456624 2.390246 2.412456 2.705120 15 H 2.457438 2.635176 2.541372 3.378024 3.756367 16 H 2.389713 2.540011 3.103163 2.706933 2.556824 11 12 13 14 15 11 H 0.000000 12 C 2.130714 0.000000 13 H 2.439185 1.076121 0.000000 14 C 3.378911 1.389661 2.121939 0.000000 15 H 4.251467 2.129586 2.436400 1.076098 0.000000 16 H 3.757448 2.128216 3.057210 1.074334 1.801909 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 0.975980 -1.205637 0.259838 2 1 0 0.820090 -1.274351 1.320722 3 1 0 1.300464 -2.126987 -0.190498 4 6 0 1.412618 -0.000972 -0.277204 5 1 0 1.805380 -0.003766 -1.278810 6 6 0 0.977202 1.207196 0.253703 7 1 0 1.300342 2.124699 -0.206439 8 1 0 0.824601 1.283773 1.314325 9 6 0 -0.975187 -1.205931 -0.259871 10 1 0 -0.819354 -1.274202 -1.320807 11 1 0 -1.299707 -2.127633 0.189919 12 6 0 -1.412681 -0.001717 0.277450 13 1 0 -1.806000 -0.004675 1.279112 14 6 0 -0.977750 1.206516 -0.253742 15 1 0 -1.302390 2.123804 0.205800 16 1 0 -0.824520 1.282608 -1.314366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899164 4.0349646 2.4717506 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 231.7574806718 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) = -231.619317510 A.U. after 11 cycles Convg = 0.3667D-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 -0.000270263 -0.000264128 0.000072376 2 1 0.000162055 -0.000014745 0.000074731 3 1 0.000204026 0.000273434 -0.000082403 4 6 0.000029085 -0.000318074 0.000039876 5 1 -0.000002643 -0.000002665 0.000038123 6 6 -0.000090422 0.000234098 -0.000134436 7 1 -0.000109081 -0.000050945 -0.000005406 8 1 -0.000003117 0.000087413 -0.000079388 9 6 0.000248651 0.000157131 0.000020372 10 1 -0.000089223 -0.000147634 -0.000101030 11 1 -0.000308850 -0.000041740 0.000040099 12 6 0.000198693 -0.000232570 -0.000069862 13 1 0.000174375 0.000100183 -0.000092548 14 6 -0.000175846 0.000166060 0.000224302 15 1 0.000137808 0.000046313 -0.000076592 16 1 -0.000105249 0.000007868 0.000131787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318074 RMS 0.000148275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000201330 RMS 0.000039499 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 --- -0.02400 0.00149 0.00431 0.00620 0.00712 Eigenvalues --- 0.00824 0.00856 0.00952 0.00985 0.00994 Eigenvalues --- 0.01055 0.01077 0.01170 0.01229 0.01414 Eigenvalues --- 0.01568 0.01743 0.01826 0.02113 0.02613 Eigenvalues --- 0.03229 0.03496 0.03720 0.04633 0.05514 Eigenvalues --- 0.05851 0.05898 0.07005 0.15140 0.20965 Eigenvalues --- 0.22631 0.24513 0.25624 0.26306 0.26644 Eigenvalues --- 0.28242 0.31368 0.31632 0.31709 0.32616 Eigenvalues --- 0.33252 0.40472 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R9 R25 1 0.30803 -0.29736 0.19530 0.18312 -0.17914 R24 R27 R23 R11 R6 1 -0.17063 -0.16621 -0.16600 0.16541 0.15675 RFO step: Lambda0=5.895598719D-07 Lambda=-1.38727682D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00351348 RMS(Int)= 0.00001743 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00001012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 -0.00010 0.00000 -0.00033 -0.00032 2.03015 R2 2.03264 0.00020 0.00000 0.00095 0.00096 2.03360 R3 2.62548 0.00000 0.00000 -0.00067 -0.00065 2.62483 R4 3.81573 -0.00001 0.00000 0.00429 0.00428 3.82001 R5 4.52208 -0.00005 0.00000 -0.00036 -0.00035 4.52173 R6 4.64185 0.00006 0.00000 0.00270 0.00270 4.64456 R7 5.05495 0.00000 0.00000 0.00463 0.00462 5.05957 R8 6.04141 -0.00010 0.00000 0.00539 0.00538 6.04679 R9 4.52193 -0.00004 0.00000 0.00024 0.00024 4.52217 R10 5.24149 -0.00003 0.00000 0.00996 0.00995 5.25144 R11 4.64109 0.00008 0.00000 0.00397 0.00398 4.64507 R12 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03305 R13 2.62605 -0.00018 0.00000 -0.00059 -0.00057 2.62548 R14 5.05439 -0.00001 0.00000 0.00538 0.00536 5.05975 R15 5.24103 -0.00005 0.00000 0.00963 0.00963 5.25065 R16 5.44095 -0.00003 0.00000 -0.00163 -0.00163 5.43933 R17 5.06095 -0.00004 0.00000 -0.00444 -0.00445 5.05650 R18 5.25333 -0.00003 0.00000 -0.00177 -0.00177 5.25156 R19 2.03351 -0.00006 0.00000 -0.00004 -0.00004 2.03347 R20 2.03009 -0.00006 0.00000 0.00005 0.00006 2.03015 R21 5.06135 -0.00005 0.00000 -0.00573 -0.00574 5.05562 R22 3.81675 0.00008 0.00000 -0.00134 -0.00135 3.81541 R23 4.64388 0.00001 0.00000 -0.00682 -0.00681 4.63708 R24 4.51590 0.00005 0.00000 0.00970 0.00969 4.52560 R25 4.64235 0.00003 0.00000 -0.00312 -0.00311 4.63923 R26 5.25501 -0.00004 0.00000 -0.00517 -0.00517 5.24984 R27 4.51691 0.00005 0.00000 0.00779 0.00778 4.52469 R28 2.03049 -0.00010 0.00000 -0.00033 -0.00032 2.03017 R29 2.03280 0.00017 0.00000 0.00057 0.00058 2.03338 R30 2.62546 0.00004 0.00000 -0.00072 -0.00070 2.62476 R31 2.03357 -0.00014 0.00000 -0.00063 -0.00063 2.03295 R32 2.62608 -0.00018 0.00000 -0.00069 -0.00068 2.62540 R33 2.03353 -0.00006 0.00000 -0.00036 -0.00035 2.03318 R34 2.03020 -0.00009 0.00000 -0.00033 -0.00031 2.02989 A1 1.98490 0.00005 0.00000 0.00196 0.00197 1.98686 A2 2.07453 -0.00003 0.00000 0.00083 0.00084 2.07537 A3 2.14301 -0.00001 0.00000 -0.00256 -0.00258 2.14044 A4 1.44011 -0.00001 0.00000 -0.00563 -0.00562 1.43449 A5 1.14063 0.00002 0.00000 0.00333 0.00334 1.14397 A6 2.07838 -0.00002 0.00000 -0.00210 -0.00211 2.07627 A7 1.49596 0.00000 0.00000 -0.00435 -0.00433 1.49163 A8 1.51682 -0.00001 0.00000 0.00409 0.00412 1.52094 A9 2.28850 -0.00001 0.00000 -0.00129 -0.00131 2.28718 A10 2.37139 0.00001 0.00000 0.00279 0.00276 2.37414 A11 2.22133 0.00003 0.00000 0.00088 0.00085 2.22218 A12 1.64185 -0.00003 0.00000 -0.00429 -0.00429 1.63757 A13 0.70939 0.00000 0.00000 -0.00142 -0.00141 0.70798 A14 0.76031 0.00002 0.00000 0.00027 0.00028 0.76059 A15 0.85965 -0.00002 0.00000 -0.00062 -0.00061 0.85904 A16 1.12464 -0.00003 0.00000 -0.00123 -0.00122 1.12342 A17 0.85242 0.00003 0.00000 -0.00098 -0.00097 0.85144 A18 0.85515 0.00002 0.00000 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A37 2.07582 0.00000 0.00000 0.00097 0.00097 2.07679 A38 2.07564 -0.00001 0.00000 -0.00221 -0.00221 2.07343 A39 2.22369 -0.00001 0.00000 -0.00037 -0.00040 2.22329 A40 1.98674 0.00000 0.00000 -0.00016 -0.00016 1.98658 A41 2.28708 -0.00003 0.00000 -0.00013 -0.00014 2.28694 A42 1.52298 -0.00001 0.00000 -0.00489 -0.00488 1.51810 A43 1.48962 0.00003 0.00000 0.00318 0.00319 1.49281 A44 1.43123 0.00003 0.00000 0.00802 0.00804 1.43927 A45 2.13944 -0.00002 0.00000 0.00452 0.00449 2.14393 A46 0.85105 -0.00004 0.00000 0.00165 0.00166 0.85271 A47 0.85967 -0.00005 0.00000 -0.00083 -0.00083 0.85885 A48 0.76129 -0.00004 0.00000 -0.00049 -0.00049 0.76080 A49 0.76041 0.00003 0.00000 0.00024 0.00024 0.76066 A50 0.85975 -0.00002 0.00000 -0.00065 -0.00064 0.85911 A51 2.14311 -0.00001 0.00000 -0.00299 -0.00300 2.14010 A52 1.49637 0.00000 0.00000 -0.00472 -0.00471 1.49167 A53 0.85254 0.00003 0.00000 -0.00142 -0.00141 0.85113 A54 1.44011 -0.00001 0.00000 -0.00607 -0.00606 1.43405 A55 1.51716 -0.00002 0.00000 0.00355 0.00358 1.52073 A56 2.22171 0.00003 0.00000 0.00040 0.00036 2.22207 A57 2.28901 -0.00001 0.00000 -0.00203 -0.00205 2.28697 A58 1.98468 0.00006 0.00000 0.00173 0.00173 1.98641 A59 2.07443 -0.00004 0.00000 0.00049 0.00050 2.07493 A60 2.07825 -0.00001 0.00000 -0.00081 -0.00081 2.07744 A61 0.93514 -0.00003 0.00000 -0.00002 -0.00001 0.93513 A62 1.03803 -0.00004 0.00000 -0.00077 -0.00077 1.03726 A63 1.68033 0.00001 0.00000 -0.00122 -0.00123 1.67910 A64 0.77083 -0.00002 0.00000 -0.00051 -0.00051 0.77032 A65 1.03811 -0.00004 0.00000 -0.00011 -0.00011 1.03800 A66 0.95723 -0.00004 0.00000 -0.00079 -0.00078 0.95645 A67 1.51362 0.00001 0.00000 0.00144 0.00145 1.51506 A68 1.86581 -0.00001 0.00000 0.00078 0.00076 1.86657 A69 0.77022 -0.00004 0.00000 -0.00013 -0.00013 0.77009 A70 2.13881 -0.00002 0.00000 -0.00241 -0.00242 2.13639 A71 1.67781 -0.00003 0.00000 0.00278 0.00277 1.68058 A72 1.91306 -0.00001 0.00000 -0.00522 -0.00522 1.90784 A73 1.86663 -0.00004 0.00000 -0.00012 -0.00015 1.86648 A74 1.51903 0.00000 0.00000 -0.00552 -0.00552 1.51351 A75 2.06315 0.00000 0.00000 -0.00065 -0.00064 2.06251 A76 2.10274 0.00000 0.00000 0.00111 0.00110 2.10384 A77 2.06301 0.00000 0.00000 -0.00087 -0.00087 2.06214 A78 0.85131 -0.00005 0.00000 0.00086 0.00087 0.85218 A79 0.85965 -0.00005 0.00000 -0.00071 -0.00071 0.85894 A80 2.28807 -0.00005 0.00000 -0.00244 -0.00246 2.28562 A81 0.76127 -0.00003 0.00000 -0.00036 -0.00037 0.76091 A82 2.22413 -0.00002 0.00000 -0.00151 -0.00154 2.22259 A83 1.52371 -0.00002 0.00000 -0.00661 -0.00660 1.51712 A84 1.43061 0.00004 0.00000 0.00914 0.00915 1.43977 A85 1.49049 0.00001 0.00000 0.00130 0.00132 1.49180 A86 2.13864 0.00000 0.00000 0.00612 0.00609 2.14474 A87 2.07542 0.00002 0.00000 0.00268 0.00268 2.07810 A88 2.07555 -0.00001 0.00000 -0.00240 -0.00239 2.07315 A89 1.98695 -0.00001 0.00000 -0.00086 -0.00086 1.98610 D1 2.87177 0.00002 0.00000 -0.00076 -0.00076 2.87101 D2 -0.62445 0.00002 0.00000 -0.00215 -0.00215 -0.62660 D3 -1.38485 0.00000 0.00000 -0.00493 -0.00493 -1.38978 D4 -1.73914 0.00001 0.00000 -0.00683 -0.00682 -1.74596 D5 0.31780 -0.00001 0.00000 -0.00268 -0.00268 0.31511 D6 3.10476 -0.00001 0.00000 -0.00406 -0.00407 3.10069 D7 2.34436 -0.00003 0.00000 -0.00684 -0.00685 2.33751 D8 1.99007 -0.00002 0.00000 -0.00874 -0.00874 1.98133 D9 -1.60600 0.00000 0.00000 -0.00758 -0.00758 -1.61358 D10 1.18097 0.00000 0.00000 -0.00896 -0.00897 1.17199 D11 0.42057 -0.00002 0.00000 -0.01174 -0.01175 0.40881 D12 0.06628 -0.00001 0.00000 -0.01364 -0.01364 0.05264 D13 -2.29415 0.00002 0.00000 0.00045 0.00046 -2.29369 D14 0.49282 0.00002 0.00000 -0.00093 -0.00094 0.49188 D15 -0.26758 0.00000 0.00000 -0.00372 -0.00371 -0.27130 D16 -0.62187 0.00001 0.00000 -0.00561 -0.00560 -0.62747 D17 -2.55303 0.00005 0.00000 0.00551 0.00551 -2.54752 D18 -3.01117 0.00005 0.00000 0.00462 0.00461 -3.00656 D19 -2.16367 0.00006 0.00000 0.01143 0.01143 -2.15225 D20 -2.06470 0.00000 0.00000 -0.00835 -0.00836 -2.07305 D21 -2.52284 -0.00001 0.00000 -0.00924 -0.00925 -2.53209 D22 -1.67534 0.00000 0.00000 -0.00243 -0.00244 -1.67778 D23 -3.09185 -0.00003 0.00000 -0.00952 -0.00952 -3.10137 D24 2.73319 -0.00003 0.00000 -0.01041 -0.01041 2.72278 D25 -2.70250 -0.00002 0.00000 -0.00360 -0.00360 -2.70610 D26 -2.03477 -0.00001 0.00000 0.00822 0.00822 -2.02655 D27 -3.09951 0.00000 0.00000 -0.00259 -0.00258 -3.10208 D28 0.62839 0.00002 0.00000 0.00001 0.00001 0.62840 D29 -1.16682 -0.00001 0.00000 -0.00942 -0.00942 -1.17624 D30 -0.31254 0.00000 0.00000 -0.00395 -0.00395 -0.31648 D31 -2.86783 0.00001 0.00000 -0.00135 -0.00135 -2.86918 D32 1.62015 -0.00002 0.00000 -0.01078 -0.01079 1.60936 D33 -2.33510 0.00001 0.00000 -0.00428 -0.00427 -2.33938 D34 1.39279 0.00003 0.00000 -0.00168 -0.00168 1.39111 D35 -0.40242 -0.00001 0.00000 -0.01111 -0.01112 -0.41354 D36 -1.97786 -0.00001 0.00000 -0.00627 -0.00626 -1.98413 D37 1.75003 0.00001 0.00000 -0.00367 -0.00367 1.74636 D38 -0.04518 -0.00002 0.00000 -0.01310 -0.01311 -0.05829 D39 2.46351 0.00000 0.00000 -0.00147 -0.00147 2.46204 D40 1.43632 -0.00003 0.00000 -0.00282 -0.00281 1.43351 D41 1.97507 0.00005 0.00000 0.01131 0.01130 1.98638 D42 -1.67592 0.00001 0.00000 -0.00234 -0.00235 -1.67827 D43 -2.70311 -0.00003 0.00000 -0.00369 -0.00369 -2.70680 D44 -2.16436 0.00005 0.00000 0.01044 0.01043 -2.15393 D45 -2.06511 0.00000 0.00000 -0.00834 -0.00834 -2.07345 D46 -3.09229 -0.00003 0.00000 -0.00969 -0.00969 -3.10198 D47 -2.55354 0.00005 0.00000 0.00444 0.00443 -2.54911 D48 -2.52344 0.00001 0.00000 -0.00895 -0.00896 -2.53240 D49 2.73256 -0.00003 0.00000 -0.01030 -0.01030 2.72226 D50 -3.01188 0.00005 0.00000 0.00383 0.00382 -3.00806 D51 -0.89773 0.00001 0.00000 -0.00724 -0.00724 -0.90497 D52 2.41912 0.00000 0.00000 0.00034 0.00034 2.41946 D53 -2.41917 -0.00002 0.00000 -0.00041 -0.00042 -2.41959 D54 3.13525 0.00002 0.00000 0.00851 0.00850 -3.13943 D55 1.70336 -0.00002 0.00000 -0.00783 -0.00783 1.69553 D56 -3.13493 -0.00004 0.00000 -0.00858 -0.00859 3.13967 D57 2.41949 0.00000 0.00000 0.00034 0.00034 2.41983 D58 -3.13558 -0.00003 0.00000 -0.00836 -0.00836 3.13924 D59 -1.69069 -0.00006 0.00000 -0.00911 -0.00912 -1.69981 D60 -2.41945 -0.00001 0.00000 -0.00019 -0.00020 -2.41965 D61 2.70797 0.00000 0.00000 -0.00249 -0.00249 2.70548 D62 1.67892 0.00000 0.00000 -0.00192 -0.00191 1.67701 D63 2.14800 0.00005 0.00000 0.00937 0.00937 2.15738 D64 -1.43097 -0.00001 0.00000 -0.00335 -0.00335 -1.43432 D65 -2.46001 -0.00001 0.00000 -0.00278 -0.00277 -2.46278 D66 -1.99093 0.00003 0.00000 0.00851 0.00851 -1.98242 D67 3.10672 0.00001 0.00000 -0.00829 -0.00829 3.09843 D68 2.07768 0.00001 0.00000 -0.00772 -0.00771 2.06996 D69 2.54676 0.00005 0.00000 0.00358 0.00357 2.55033 D70 -2.71700 0.00000 0.00000 -0.00913 -0.00913 -2.72614 D71 2.53714 0.00000 0.00000 -0.00856 -0.00855 2.52858 D72 3.00622 0.00004 0.00000 0.00273 0.00273 3.00895 D73 2.54649 0.00004 0.00000 0.00278 0.00278 2.54927 D74 3.00582 0.00003 0.00000 0.00192 0.00192 3.00774 D75 2.14756 0.00004 0.00000 0.00867 0.00867 2.15624 D76 -1.99086 0.00002 0.00000 0.00745 0.00745 -1.98341 D77 3.10625 0.00001 0.00000 -0.00801 -0.00802 3.09823 D78 -2.71761 0.00000 0.00000 -0.00887 -0.00888 -2.72648 D79 2.70732 0.00001 0.00000 -0.00212 -0.00212 2.70520 D80 -1.43110 -0.00001 0.00000 -0.00334 -0.00335 -1.43444 D81 2.07707 0.00001 0.00000 -0.00695 -0.00695 2.07012 D82 2.53640 0.00000 0.00000 -0.00781 -0.00781 2.52859 D83 1.67814 0.00001 0.00000 -0.00106 -0.00105 1.67709 D84 -2.46028 0.00000 0.00000 -0.00228 -0.00228 -2.46255 D85 -2.02339 -0.00002 0.00000 -0.00754 -0.00754 -2.03093 D86 -0.90824 0.00000 0.00000 0.00778 0.00778 -0.90046 D87 0.42079 -0.00004 0.00000 -0.01249 -0.01250 0.40829 D88 0.06672 -0.00003 0.00000 -0.01469 -0.01468 0.05204 D89 -1.60636 -0.00001 0.00000 -0.00780 -0.00780 -1.61416 D90 1.18111 -0.00001 0.00000 -0.00927 -0.00928 1.17184 D91 -1.38481 0.00000 0.00000 -0.00436 -0.00437 -1.38917 D92 -1.73888 0.00000 0.00000 -0.00656 -0.00655 -1.74543 D93 2.87123 0.00002 0.00000 0.00033 0.00033 2.87156 D94 -0.62448 0.00002 0.00000 -0.00114 -0.00115 -0.62563 D95 2.34529 -0.00004 0.00000 -0.00752 -0.00753 2.33776 D96 1.99122 -0.00004 0.00000 -0.00971 -0.00971 1.98150 D97 0.31814 -0.00002 0.00000 -0.00283 -0.00283 0.31531 D98 3.10562 -0.00002 0.00000 -0.00430 -0.00431 3.10130 D99 -0.40267 0.00000 0.00000 -0.01046 -0.01045 -0.41312 D100 -2.33646 0.00002 0.00000 -0.00173 -0.00172 -2.33818 D101 1.39187 0.00003 0.00000 -0.00040 -0.00040 1.39147 D102 -0.04559 -0.00001 0.00000 -0.01239 -0.01239 -0.05798 D103 -1.97938 0.00001 0.00000 -0.00366 -0.00365 -1.98303 D104 1.74895 0.00002 0.00000 -0.00233 -0.00233 1.74662 D105 -1.16697 0.00000 0.00000 -0.00913 -0.00912 -1.17609 D106 -3.10076 0.00002 0.00000 -0.00040 -0.00039 -3.10115 D107 0.62757 0.00003 0.00000 0.00093 0.00093 0.62850 D108 1.62053 0.00000 0.00000 -0.01055 -0.01055 1.60998 D109 -0.31326 0.00002 0.00000 -0.00182 -0.00182 -0.31508 D110 -2.86812 0.00002 0.00000 -0.00049 -0.00050 -2.86861 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.019080 0.001800 NO RMS Displacement 0.003514 0.001200 NO Predicted change in Energy=-6.689616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227503 0.295200 -0.491928 2 1 0 -1.211728 -0.134998 -0.472764 3 1 0 -0.218000 1.350141 -0.704242 4 6 0 0.838731 -0.486300 -0.918226 5 1 0 1.759124 0.007480 -1.176108 6 6 0 0.883528 -1.842468 -0.619761 7 1 0 1.738767 -2.416895 -0.930437 8 1 0 -0.034167 -2.400935 -0.610495 9 6 0 0.048651 0.317620 1.510457 10 1 0 0.965071 0.878156 1.498901 11 1 0 -0.807366 0.890866 1.821012 12 6 0 0.095333 -1.038491 1.807107 13 1 0 -0.824115 -1.533989 2.064823 14 6 0 1.162741 -1.818325 1.379719 15 1 0 1.156502 -2.873428 1.590198 16 1 0 2.145687 -1.385435 1.363505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074307 0.000000 3 H 1.076136 1.801865 0.000000 4 C 1.389003 2.127494 2.129551 0.000000 5 H 2.120748 3.056297 2.436065 1.075846 0.000000 6 C 2.412542 2.706872 3.378351 1.389346 2.120967 7 H 3.378456 3.757916 4.250960 2.130120 2.436876 8 H 2.705658 2.557360 3.756749 2.126612 3.055532 9 C 2.021462 2.393028 2.458066 2.677502 3.199927 10 H 2.392796 3.106831 2.544850 2.778526 2.923058 11 H 2.457794 2.545057 2.633475 3.479892 4.043510 12 C 2.677409 2.778942 3.480031 2.878367 3.572370 13 H 3.199821 2.923485 4.043922 3.572296 4.421865 14 C 3.146876 3.450128 4.035903 2.675785 3.197107 15 H 4.036201 4.166932 4.999224 3.477291 4.039212 16 H 3.449521 4.025880 4.164849 2.779006 2.922204 6 7 8 9 10 6 C 0.000000 7 H 1.076066 0.000000 8 H 1.074307 1.801641 0.000000 9 C 3.146558 4.036338 3.449034 0.000000 10 H 3.449229 4.166251 4.024981 1.074318 0.000000 11 H 4.035791 4.999454 4.164855 1.076020 1.801513 12 C 2.675316 3.477789 2.778097 1.388964 2.127199 13 H 3.196591 4.039736 2.921120 2.120731 3.056125 14 C 2.019025 2.454977 2.394363 2.412582 2.706342 15 H 2.453836 2.626985 2.546368 3.378829 3.757575 16 H 2.394842 2.547874 3.111218 2.705467 2.556566 11 12 13 14 15 11 H 0.000000 12 C 2.130135 0.000000 13 H 2.437138 1.075789 0.000000 14 C 3.378723 1.389302 2.120804 0.000000 15 H 4.252054 2.130756 2.437665 1.075910 0.000000 16 H 3.756511 2.126288 3.055101 1.074169 1.801111 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 0.979468 -1.205116 0.255679 2 1 0 0.826529 -1.279191 1.316461 3 1 0 1.304285 -2.123273 -0.202089 4 6 0 1.412198 0.002198 -0.277674 5 1 0 1.802686 0.003648 -1.280152 6 6 0 0.974429 1.207420 0.257192 7 1 0 1.296223 2.127678 -0.198322 8 1 0 0.823381 1.278166 1.318472 9 6 0 -0.976263 -1.207671 -0.255610 10 1 0 -0.822838 -1.280712 -1.316405 11 1 0 -1.298134 -2.127235 0.201140 12 6 0 -1.412061 -0.001530 0.277799 13 1 0 -1.802485 -0.001014 1.280241 14 6 0 -0.977968 1.204910 -0.257202 15 1 0 -1.300695 2.124817 0.197993 16 1 0 -0.827774 1.275849 -1.318451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900787 4.0348491 2.4718503 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 231.7674090641 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) = -231.619319920 A.U. after 10 cycles Convg = 0.6911D-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 0.000034179 0.000017076 -0.000452294 2 1 0.000061429 0.000004122 0.000077004 3 1 -0.000078517 -0.000091197 0.000066581 4 6 0.000115341 0.000425202 0.000045406 5 1 0.000012871 0.000028727 -0.000015410 6 6 0.000173805 -0.000149087 0.000204559 7 1 -0.000077115 0.000012312 -0.000083420 8 1 0.000059370 -0.000092971 0.000245523 9 6 0.000207183 -0.000027450 0.000340533 10 1 -0.000034552 -0.000030037 -0.000071013 11 1 0.000010424 -0.000046761 -0.000012533 12 6 -0.000530208 0.000061897 0.000135307 13 1 -0.000090745 -0.000002969 0.000008326 14 6 0.000071093 -0.000083793 -0.000408756 15 1 -0.000070814 -0.000007911 0.000231427 16 1 0.000136256 -0.000017160 -0.000311240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530208 RMS 0.000173576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000168786 RMS 0.000039664 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 --- -0.02464 0.00067 0.00431 0.00668 0.00709 Eigenvalues --- 0.00838 0.00856 0.00964 0.00981 0.01015 Eigenvalues --- 0.01055 0.01139 0.01183 0.01219 0.01415 Eigenvalues --- 0.01570 0.01744 0.01827 0.02117 0.02622 Eigenvalues --- 0.03229 0.03497 0.03727 0.04629 0.05519 Eigenvalues --- 0.05855 0.05898 0.07025 0.15154 0.20957 Eigenvalues --- 0.22631 0.24502 0.25616 0.26317 0.26645 Eigenvalues --- 0.28248 0.31360 0.31622 0.31719 0.32614 Eigenvalues --- 0.33246 0.40472 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R25 R9 1 0.30539 -0.29803 0.18720 -0.18196 0.17806 R23 R11 R24 R27 R6 1 -0.17035 0.16427 -0.16349 -0.15972 0.15635 RFO step: Lambda0=3.213885496D-06 Lambda=-1.11420299D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00203384 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03015 -0.00001 0.00000 -0.00035 -0.00035 2.02980 R2 2.03360 -0.00009 0.00000 -0.00020 -0.00020 2.03340 R3 2.62483 -0.00007 0.00000 0.00171 0.00172 2.62655 R4 3.82001 0.00007 0.00000 -0.00707 -0.00707 3.81294 R5 4.52173 0.00001 0.00000 -0.00917 -0.00917 4.51256 R6 4.64456 0.00003 0.00000 -0.00348 -0.00348 4.64108 R7 5.05957 0.00002 0.00000 -0.00061 -0.00061 5.05896 R8 6.04679 0.00006 0.00000 0.00628 0.00627 6.05306 R9 4.52217 0.00002 0.00000 -0.00793 -0.00793 4.51424 R10 5.25144 -0.00004 0.00000 0.00022 0.00023 5.25167 R11 4.64507 0.00000 0.00000 -0.00618 -0.00618 4.63890 R12 2.03305 0.00003 0.00000 0.00005 0.00005 2.03310 R13 2.62548 0.00017 0.00000 -0.00042 -0.00042 2.62506 R14 5.05975 0.00002 0.00000 -0.00204 -0.00204 5.05770 R15 5.25065 -0.00003 0.00000 -0.00205 -0.00205 5.24860 R16 5.43933 0.00008 0.00000 0.00024 0.00024 5.43957 R17 5.05650 0.00003 0.00000 -0.00187 -0.00188 5.05462 R18 5.25156 -0.00001 0.00000 -0.01621 -0.01621 5.23535 R19 2.03347 -0.00001 0.00000 0.00005 0.00005 2.03352 R20 2.03015 0.00008 0.00000 -0.00015 -0.00014 2.03001 R21 5.05562 0.00006 0.00000 0.00081 0.00080 5.05641 R22 3.81541 -0.00010 0.00000 0.00245 0.00245 3.81785 R23 4.63708 0.00001 0.00000 0.00874 0.00874 4.64581 R24 4.52560 -0.00010 0.00000 -0.00991 -0.00990 4.51569 R25 4.63923 -0.00004 0.00000 0.00457 0.00457 4.64380 R26 5.24984 0.00001 0.00000 -0.01158 -0.01158 5.23827 R27 4.52469 -0.00012 0.00000 -0.00810 -0.00809 4.51660 R28 2.03017 -0.00001 0.00000 -0.00020 -0.00020 2.02997 R29 2.03338 -0.00004 0.00000 0.00007 0.00007 2.03345 R30 2.62476 -0.00008 0.00000 0.00176 0.00176 2.62652 R31 2.03295 0.00004 0.00000 0.00028 0.00028 2.03323 R32 2.62540 0.00017 0.00000 -0.00025 -0.00025 2.62515 R33 2.03318 0.00005 0.00000 0.00049 0.00050 2.03367 R34 2.02989 0.00015 0.00000 0.00059 0.00061 2.03049 A1 1.98686 0.00000 0.00000 -0.00008 -0.00008 1.98678 A2 2.07537 0.00003 0.00000 -0.00032 -0.00032 2.07505 A3 2.14044 -0.00003 0.00000 -0.00001 -0.00001 2.14042 A4 1.43449 -0.00002 0.00000 -0.00210 -0.00210 1.43239 A5 1.14397 -0.00003 0.00000 0.00124 0.00125 1.14521 A6 2.07627 -0.00001 0.00000 -0.00013 -0.00013 2.07614 A7 1.49163 0.00000 0.00000 -0.00145 -0.00145 1.49018 A8 1.52094 0.00000 0.00000 0.00121 0.00121 1.52215 A9 2.28718 -0.00002 0.00000 0.00032 0.00032 2.28750 A10 2.37414 -0.00003 0.00000 0.00038 0.00037 2.37452 A11 2.22218 -0.00001 0.00000 0.00164 0.00163 2.22381 A12 1.63757 0.00005 0.00000 -0.00053 -0.00053 1.63704 A13 0.70798 -0.00001 0.00000 -0.00099 -0.00099 0.70699 A14 0.76059 -0.00001 0.00000 0.00112 0.00112 0.76171 A15 0.85904 -0.00001 0.00000 0.00112 0.00112 0.86016 A16 1.12342 -0.00001 0.00000 0.00007 0.00007 1.12349 A17 0.85144 -0.00004 0.00000 0.00018 0.00018 0.85163 A18 0.85346 -0.00004 0.00000 -0.00091 -0.00091 0.85255 A19 2.06240 0.00002 0.00000 0.00067 0.00067 2.06307 A20 2.10368 -0.00003 0.00000 -0.00034 -0.00035 2.10333 A21 1.68048 0.00001 0.00000 -0.00041 -0.00042 1.68006 A22 1.86613 0.00006 0.00000 0.00098 0.00098 1.86711 A23 2.06226 0.00001 0.00000 0.00050 0.00050 2.06276 A24 1.90929 0.00002 0.00000 0.00326 0.00326 1.91255 A25 1.51500 0.00002 0.00000 0.00311 0.00311 1.51812 A26 2.13644 0.00002 0.00000 0.00227 0.00227 2.13871 A27 1.90788 0.00001 0.00000 0.00075 0.00075 1.90863 A28 1.51373 -0.00002 0.00000 -0.00037 -0.00036 1.51337 A29 1.67874 -0.00003 0.00000 0.00062 0.00061 1.67935 A30 1.86606 -0.00003 0.00000 0.00196 0.00195 1.86802 A31 0.93504 0.00000 0.00000 0.00042 0.00042 0.93545 A32 1.03696 0.00004 0.00000 0.00274 0.00274 1.03970 A33 0.77026 -0.00001 0.00000 0.00047 0.00047 0.77074 A34 1.03777 0.00000 0.00000 0.00063 0.00063 1.03841 A35 0.95603 0.00004 0.00000 0.00262 0.00262 0.95866 A36 0.76985 0.00007 0.00000 0.00208 0.00208 0.77193 A37 2.07679 -0.00001 0.00000 -0.00017 -0.00017 2.07662 A38 2.07343 0.00005 0.00000 0.00377 0.00376 2.07719 A39 2.22329 0.00000 0.00000 -0.00299 -0.00299 2.22030 A40 1.98658 -0.00003 0.00000 0.00003 0.00003 1.98661 A41 2.28694 0.00006 0.00000 0.00142 0.00142 2.28836 A42 1.51810 0.00003 0.00000 0.00123 0.00123 1.51933 A43 1.49281 -0.00002 0.00000 0.00098 0.00098 1.49379 A44 1.43927 -0.00007 0.00000 -0.00475 -0.00474 1.43452 A45 2.14393 0.00000 0.00000 -0.00432 -0.00432 2.13961 A46 0.85271 0.00002 0.00000 -0.00138 -0.00138 0.85133 A47 0.85885 0.00008 0.00000 0.00176 0.00175 0.86060 A48 0.76080 0.00004 0.00000 0.00041 0.00041 0.76121 A49 0.76066 -0.00002 0.00000 0.00109 0.00109 0.76175 A50 0.85911 -0.00001 0.00000 0.00101 0.00101 0.86012 A51 2.14010 -0.00003 0.00000 -0.00100 -0.00100 2.13911 A52 1.49167 -0.00001 0.00000 -0.00010 -0.00009 1.49157 A53 0.85113 -0.00004 0.00000 0.00097 0.00097 0.85210 A54 1.43405 -0.00001 0.00000 -0.00282 -0.00282 1.43122 A55 1.52073 0.00001 0.00000 0.00246 0.00246 1.52319 A56 2.22207 -0.00002 0.00000 0.00273 0.00273 2.22480 A57 2.28697 -0.00002 0.00000 0.00209 0.00208 2.28905 A58 1.98641 0.00001 0.00000 0.00033 0.00032 1.98674 A59 2.07493 0.00004 0.00000 0.00029 0.00029 2.07522 A60 2.07744 -0.00004 0.00000 -0.00195 -0.00195 2.07549 A61 0.93513 0.00000 0.00000 0.00013 0.00013 0.93526 A62 1.03726 0.00003 0.00000 0.00200 0.00200 1.03926 A63 1.67910 -0.00004 0.00000 -0.00045 -0.00046 1.67864 A64 0.77032 -0.00001 0.00000 0.00014 0.00014 0.77046 A65 1.03800 0.00001 0.00000 -0.00008 -0.00008 1.03792 A66 0.95645 0.00003 0.00000 0.00167 0.00167 0.95812 A67 1.51506 0.00001 0.00000 0.00423 0.00423 1.51929 A68 1.86657 -0.00004 0.00000 0.00036 0.00036 1.86693 A69 0.77009 0.00005 0.00000 0.00155 0.00154 0.77164 A70 2.13639 0.00002 0.00000 0.00352 0.00352 2.13991 A71 1.68058 0.00001 0.00000 -0.00106 -0.00106 1.67952 A72 1.90784 0.00001 0.00000 0.00175 0.00175 1.90959 A73 1.86648 0.00005 0.00000 -0.00023 -0.00024 1.86624 A74 1.51351 0.00000 0.00000 0.00112 0.00113 1.51464 A75 2.06251 0.00002 0.00000 0.00068 0.00068 2.06319 A76 2.10384 -0.00004 0.00000 -0.00092 -0.00092 2.10292 A77 2.06214 0.00002 0.00000 0.00086 0.00086 2.06300 A78 0.85218 0.00003 0.00000 -0.00025 -0.00025 0.85193 A79 0.85894 0.00007 0.00000 0.00170 0.00170 0.86064 A80 2.28562 0.00008 0.00000 0.00420 0.00420 2.28982 A81 0.76091 0.00002 0.00000 0.00021 0.00021 0.76111 A82 2.22259 0.00001 0.00000 -0.00110 -0.00111 2.22148 A83 1.51712 0.00005 0.00000 0.00315 0.00315 1.52027 A84 1.43977 -0.00007 0.00000 -0.00589 -0.00588 1.43388 A85 1.49180 0.00000 0.00000 0.00307 0.00307 1.49487 A86 2.14474 -0.00003 0.00000 -0.00607 -0.00607 2.13867 A87 2.07810 -0.00005 0.00000 -0.00257 -0.00258 2.07552 A88 2.07315 0.00007 0.00000 0.00405 0.00404 2.07719 A89 1.98610 -0.00002 0.00000 0.00083 0.00084 1.98694 D1 2.87101 0.00000 0.00000 -0.00296 -0.00296 2.86805 D2 -0.62660 0.00001 0.00000 -0.00029 -0.00029 -0.62689 D3 -1.38978 0.00003 0.00000 -0.00207 -0.00208 -1.39186 D4 -1.74596 0.00002 0.00000 -0.00260 -0.00259 -1.74855 D5 0.31511 -0.00003 0.00000 -0.00196 -0.00196 0.31315 D6 3.10069 -0.00002 0.00000 0.00071 0.00071 3.10140 D7 2.33751 0.00000 0.00000 -0.00107 -0.00108 2.33643 D8 1.98133 -0.00001 0.00000 -0.00160 -0.00159 1.97974 D9 -1.61358 -0.00001 0.00000 -0.00511 -0.00511 -1.61869 D10 1.17199 0.00000 0.00000 -0.00244 -0.00244 1.16955 D11 0.40881 0.00002 0.00000 -0.00422 -0.00423 0.40458 D12 0.05264 0.00001 0.00000 -0.00475 -0.00475 0.04789 D13 -2.29369 -0.00001 0.00000 -0.00177 -0.00176 -2.29545 D14 0.49188 -0.00001 0.00000 0.00090 0.00091 0.49279 D15 -0.27130 0.00002 0.00000 -0.00088 -0.00088 -0.27218 D16 -0.62747 0.00001 0.00000 -0.00141 -0.00140 -0.62887 D17 -2.54752 -0.00003 0.00000 -0.00006 -0.00007 -2.54759 D18 -3.00656 -0.00003 0.00000 0.00009 0.00009 -3.00647 D19 -2.15225 -0.00003 0.00000 0.00278 0.00278 -2.14947 D20 -2.07305 0.00001 0.00000 -0.00275 -0.00275 -2.07580 D21 -2.53209 0.00001 0.00000 -0.00260 -0.00259 -2.53468 D22 -1.67778 0.00001 0.00000 0.00010 0.00010 -1.67768 D23 -3.10137 0.00000 0.00000 -0.00368 -0.00368 -3.10505 D24 2.72278 0.00000 0.00000 -0.00353 -0.00352 2.71926 D25 -2.70610 0.00000 0.00000 -0.00083 -0.00083 -2.70693 D26 -2.02655 -0.00003 0.00000 0.00150 0.00150 -2.02505 D27 -3.10208 -0.00005 0.00000 -0.00165 -0.00165 -3.10374 D28 0.62840 -0.00005 0.00000 -0.00828 -0.00829 0.62011 D29 -1.17624 0.00000 0.00000 -0.00255 -0.00255 -1.17879 D30 -0.31648 -0.00004 0.00000 0.00105 0.00105 -0.31543 D31 -2.86918 -0.00004 0.00000 -0.00558 -0.00559 -2.87477 D32 1.60936 0.00001 0.00000 0.00015 0.00015 1.60951 D33 -2.33938 -0.00004 0.00000 -0.00345 -0.00345 -2.34282 D34 1.39111 -0.00004 0.00000 -0.01008 -0.01008 1.38103 D35 -0.41354 0.00001 0.00000 -0.00435 -0.00434 -0.41788 D36 -1.98413 -0.00005 0.00000 -0.00394 -0.00395 -1.98807 D37 1.74636 -0.00005 0.00000 -0.01057 -0.01058 1.73577 D38 -0.05829 0.00000 0.00000 -0.00484 -0.00484 -0.06313 D39 2.46204 0.00000 0.00000 -0.00136 -0.00136 2.46067 D40 1.43351 0.00001 0.00000 -0.00193 -0.00193 1.43158 D41 1.98638 -0.00001 0.00000 0.00286 0.00285 1.98923 D42 -1.67827 0.00000 0.00000 0.00066 0.00066 -1.67760 D43 -2.70680 0.00001 0.00000 0.00009 0.00010 -2.70670 D44 -2.15393 0.00000 0.00000 0.00488 0.00488 -2.14905 D45 -2.07345 0.00001 0.00000 -0.00256 -0.00256 -2.07601 D46 -3.10198 0.00002 0.00000 -0.00313 -0.00313 -3.10511 D47 -2.54911 0.00000 0.00000 0.00166 0.00166 -2.54745 D48 -2.53240 -0.00001 0.00000 -0.00270 -0.00269 -2.53509 D49 2.72226 0.00000 0.00000 -0.00326 -0.00325 2.71900 D50 -3.00806 -0.00001 0.00000 0.00152 0.00153 -3.00653 D51 -0.90497 0.00000 0.00000 -0.00193 -0.00193 -0.90690 D52 2.41946 0.00000 0.00000 0.00009 0.00009 2.41955 D53 -2.41959 0.00003 0.00000 0.00140 0.00140 -2.41819 D54 -3.13943 -0.00003 0.00000 0.00324 0.00325 -3.13618 D55 1.69553 0.00003 0.00000 -0.00373 -0.00373 1.69180 D56 3.13967 0.00006 0.00000 -0.00242 -0.00242 3.13725 D57 2.41983 0.00000 0.00000 -0.00058 -0.00057 2.41925 D58 3.13924 0.00005 0.00000 -0.00159 -0.00159 3.13765 D59 -1.69981 0.00007 0.00000 -0.00029 -0.00028 -1.70008 D60 -2.41965 0.00001 0.00000 0.00156 0.00156 -2.41808 D61 2.70548 -0.00005 0.00000 -0.00133 -0.00133 2.70415 D62 1.67701 -0.00002 0.00000 -0.00089 -0.00088 1.67613 D63 2.15738 -0.00006 0.00000 0.00186 0.00186 2.15924 D64 -1.43432 -0.00002 0.00000 -0.00051 -0.00051 -1.43483 D65 -2.46278 0.00001 0.00000 -0.00008 -0.00007 -2.46286 D66 -1.98242 -0.00003 0.00000 0.00267 0.00267 -1.97974 D67 3.09843 -0.00003 0.00000 -0.00421 -0.00421 3.09422 D68 2.06996 0.00000 0.00000 -0.00378 -0.00377 2.06619 D69 2.55033 -0.00005 0.00000 -0.00103 -0.00102 2.54931 D70 -2.72614 -0.00003 0.00000 -0.00429 -0.00429 -2.73043 D71 2.52858 -0.00001 0.00000 -0.00386 -0.00385 2.52473 D72 3.00895 -0.00005 0.00000 -0.00111 -0.00111 3.00784 D73 2.54927 -0.00001 0.00000 0.00068 0.00068 2.54995 D74 3.00774 -0.00002 0.00000 0.00065 0.00065 3.00839 D75 2.15624 -0.00004 0.00000 0.00390 0.00390 2.16014 D76 -1.98341 -0.00001 0.00000 0.00477 0.00477 -1.97864 D77 3.09823 -0.00002 0.00000 -0.00386 -0.00386 3.09437 D78 -2.72648 -0.00002 0.00000 -0.00388 -0.00389 -2.73037 D79 2.70520 -0.00004 0.00000 -0.00063 -0.00064 2.70456 D80 -1.43444 -0.00001 0.00000 0.00023 0.00023 -1.43422 D81 2.07012 -0.00002 0.00000 -0.00422 -0.00421 2.06591 D82 2.52859 -0.00002 0.00000 -0.00425 -0.00424 2.52435 D83 1.67709 -0.00004 0.00000 -0.00100 -0.00099 1.67610 D84 -2.46255 -0.00001 0.00000 -0.00013 -0.00012 -2.46268 D85 -2.03093 0.00005 0.00000 -0.00102 -0.00102 -2.03195 D86 -0.90046 -0.00001 0.00000 -0.00069 -0.00069 -0.90115 D87 0.40829 0.00004 0.00000 -0.00391 -0.00392 0.40437 D88 0.05204 0.00005 0.00000 -0.00413 -0.00414 0.04790 D89 -1.61416 0.00002 0.00000 -0.00558 -0.00559 -1.61975 D90 1.17184 0.00002 0.00000 -0.00345 -0.00345 1.16838 D91 -1.38917 0.00003 0.00000 -0.00208 -0.00208 -1.39126 D92 -1.74543 0.00004 0.00000 -0.00230 -0.00230 -1.74773 D93 2.87156 0.00000 0.00000 -0.00375 -0.00375 2.86781 D94 -0.62563 0.00000 0.00000 -0.00161 -0.00162 -0.62724 D95 2.33776 0.00000 0.00000 0.00026 0.00026 2.33802 D96 1.98150 0.00000 0.00000 0.00004 0.00004 1.98155 D97 0.31531 -0.00003 0.00000 -0.00140 -0.00141 0.31390 D98 3.10130 -0.00003 0.00000 0.00073 0.00073 3.10203 D99 -0.41312 -0.00002 0.00000 -0.00484 -0.00484 -0.41796 D100 -2.33818 -0.00006 0.00000 -0.00608 -0.00607 -2.34425 D101 1.39147 -0.00005 0.00000 -0.01057 -0.01058 1.38089 D102 -0.05798 -0.00003 0.00000 -0.00537 -0.00537 -0.06335 D103 -1.98303 -0.00006 0.00000 -0.00661 -0.00660 -1.98964 D104 1.74662 -0.00005 0.00000 -0.01110 -0.01111 1.73551 D105 -1.17609 -0.00003 0.00000 -0.00192 -0.00192 -1.17801 D106 -3.10115 -0.00006 0.00000 -0.00315 -0.00315 -3.10430 D107 0.62850 -0.00005 0.00000 -0.00765 -0.00765 0.62085 D108 1.60998 -0.00003 0.00000 0.00018 0.00018 1.61016 D109 -0.31508 -0.00007 0.00000 -0.00106 -0.00105 -0.31613 D110 -2.86861 -0.00005 0.00000 -0.00555 -0.00556 -2.87417 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.015964 0.001800 NO RMS Displacement 0.002033 0.001200 NO Predicted change in Energy=-3.976034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225277 0.296876 -0.490584 2 1 0 -1.209926 -0.131957 -0.473102 3 1 0 -0.214177 1.351877 -0.701973 4 6 0 0.840731 -0.486172 -0.917567 5 1 0 1.761596 0.006154 -1.176651 6 6 0 0.882781 -1.842586 -0.620863 7 1 0 1.736581 -2.418379 -0.933061 8 1 0 -0.034737 -2.401041 -0.604482 9 6 0 0.046055 0.316886 1.508708 10 1 0 0.961386 0.879018 1.498189 11 1 0 -0.811251 0.887833 1.820069 12 6 0 0.094334 -1.039812 1.806787 13 1 0 -0.824017 -1.536428 2.066879 14 6 0 1.163159 -1.817657 1.379754 15 1 0 1.157959 -2.872153 1.594603 16 1 0 2.146059 -1.384262 1.355057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074121 0.000000 3 H 1.076028 1.801572 0.000000 4 C 1.389910 2.127959 2.130196 0.000000 5 H 2.121997 3.056795 2.437205 1.075872 0.000000 6 C 2.412895 2.706937 3.378534 1.389123 2.121098 7 H 3.378946 3.757817 4.251316 2.129838 2.436867 8 H 2.707033 2.558724 3.758470 2.128659 3.057577 9 C 2.017718 2.388832 2.454799 2.676420 3.201685 10 H 2.387944 3.102040 2.538948 2.777441 2.925235 11 H 2.455955 2.541170 2.632970 3.480171 4.046879 12 C 2.677088 2.779062 3.479832 2.878495 3.574173 13 H 3.203140 2.927962 4.047314 3.575100 4.425544 14 C 3.145976 3.450535 4.034425 2.674789 3.196814 15 H 4.037832 4.170246 4.999945 3.479158 4.040901 16 H 3.443232 4.021575 4.157950 2.770428 2.913866 6 7 8 9 10 6 C 0.000000 7 H 1.076095 0.000000 8 H 1.074234 1.801620 0.000000 9 C 3.146189 4.037547 3.443723 0.000000 10 H 3.450173 4.169500 4.021477 1.074213 0.000000 11 H 4.035230 5.000221 4.159100 1.076058 1.801645 12 C 2.675739 3.479108 2.771971 1.389897 2.128127 13 H 3.198569 4.041552 2.916623 2.122111 3.057033 14 C 2.020322 2.457395 2.390081 2.412639 2.706805 15 H 2.458458 2.632451 2.545672 3.378414 3.757555 16 H 2.389601 2.544122 3.103144 2.706941 2.558589 11 12 13 14 15 11 H 0.000000 12 C 2.129807 0.000000 13 H 2.436826 1.075938 0.000000 14 C 3.378143 1.389168 2.121344 0.000000 15 H 4.250426 2.129271 2.436275 1.076173 0.000000 16 H 3.758236 2.128916 3.057973 1.074492 1.802094 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 0.975087 -1.207919 0.254682 2 1 0 0.821775 -1.282901 1.315158 3 1 0 1.297838 -2.126222 -0.203999 4 6 0 1.412129 -0.000344 -0.276929 5 1 0 1.805561 0.001711 -1.278282 6 6 0 0.977659 1.204970 0.259836 7 1 0 1.303685 2.125076 -0.193034 8 1 0 0.817779 1.275816 1.319740 9 6 0 -0.977328 -1.205838 -0.254494 10 1 0 -0.823060 -1.281259 -1.314893 11 1 0 -1.303363 -2.123225 0.203767 12 6 0 -1.412618 0.002527 0.276722 13 1 0 -1.807274 0.005377 1.277662 14 6 0 -0.974714 1.206793 -0.259719 15 1 0 -1.300295 2.127187 0.193075 16 1 0 -0.813933 1.277309 -1.319771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897952 4.0369640 2.4723675 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 231.7776307224 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) = -231.619317096 A.U. after 10 cycles Convg = 0.8501D-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 0.000138562 -0.000100215 0.000399299 2 1 -0.000070210 -0.000051828 -0.000203942 3 1 -0.000089494 -0.000030118 -0.000071781 4 6 -0.000388449 -0.000297801 -0.000125216 5 1 -0.000031828 -0.000014801 0.000025954 6 6 0.000109282 0.000163738 -0.000333545 7 1 -0.000054000 -0.000000911 0.000084770 8 1 -0.000023626 0.000169772 -0.000271469 9 6 -0.000044880 -0.000051107 -0.000289216 10 1 0.000034261 -0.000043230 0.000252145 11 1 0.000080406 0.000097577 -0.000023178 12 6 0.000522737 0.000156953 -0.000072153 13 1 0.000088002 0.000039529 -0.000035765 14 6 -0.000097848 -0.000089588 0.000536487 15 1 0.000119276 0.000067482 -0.000193387 16 1 -0.000292190 -0.000015451 0.000320996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536487 RMS 0.000194060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239811 RMS 0.000049116 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 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02616 -0.00064 0.00430 0.00705 0.00749 Eigenvalues --- 0.00843 0.00857 0.00937 0.00982 0.01046 Eigenvalues --- 0.01071 0.01143 0.01197 0.01415 0.01456 Eigenvalues --- 0.01574 0.01746 0.01831 0.02149 0.02651 Eigenvalues --- 0.03237 0.03496 0.03740 0.04627 0.05539 Eigenvalues --- 0.05872 0.05940 0.07163 0.15163 0.20950 Eigenvalues --- 0.22634 0.24492 0.25616 0.26349 0.26642 Eigenvalues --- 0.28312 0.31354 0.31606 0.31710 0.32600 Eigenvalues --- 0.33250 0.40474 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R9 R25 1 0.31465 -0.29032 0.19927 0.18439 -0.18098 R23 R11 R6 R27 R24 1 -0.17885 0.17440 0.16177 -0.14492 -0.14022 RFO step: Lambda0=1.959246272D-06 Lambda=-6.38536228D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.02992816 RMS(Int)= 0.00122782 Iteration 2 RMS(Cart)= 0.00063054 RMS(Int)= 0.00066108 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00066108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02980 -0.00001 0.00000 0.00172 0.00202 2.03181 R2 2.03340 0.00000 0.00000 -0.00013 0.00010 2.03350 R3 2.62655 -0.00007 0.00000 0.00694 0.00828 2.63483 R4 3.81294 -0.00002 0.00000 -0.01632 -0.01642 3.79652 R5 4.51256 0.00005 0.00000 -0.02908 -0.02825 4.48431 R6 4.64108 -0.00002 0.00000 -0.00029 0.00002 4.64110 R7 5.05896 -0.00004 0.00000 -0.03924 -0.04007 5.01889 R8 6.05306 -0.00009 0.00000 -0.09092 -0.09189 5.96116 R9 4.51424 0.00005 0.00000 -0.02908 -0.02834 4.48590 R10 5.25167 0.00003 0.00000 -0.12469 -0.12554 5.12613 R11 4.63890 0.00000 0.00000 -0.00654 -0.00581 4.63308 R12 2.03310 -0.00004 0.00000 0.00020 0.00020 2.03330 R13 2.62506 -0.00019 0.00000 0.00091 0.00219 2.62726 R14 5.05770 -0.00005 0.00000 -0.03450 -0.03576 5.02194 R15 5.24860 0.00004 0.00000 -0.11832 -0.11934 5.12927 R16 5.43957 -0.00009 0.00000 -0.00041 -0.00031 5.43926 R17 5.05462 0.00002 0.00000 0.02775 0.02703 5.08165 R18 5.23535 0.00001 0.00000 0.09021 0.08990 5.32525 R19 2.03352 -0.00008 0.00000 0.00072 0.00112 2.03465 R20 2.03001 -0.00012 0.00000 0.00133 0.00163 2.03164 R21 5.05641 -0.00002 0.00000 0.03311 0.03227 5.08868 R22 3.81785 0.00015 0.00000 0.00517 0.00499 3.82284 R23 4.64581 0.00002 0.00000 -0.00686 -0.00645 4.63936 R24 4.51569 0.00008 0.00000 -0.00349 -0.00324 4.51245 R25 4.64380 0.00005 0.00000 0.00559 0.00591 4.64972 R26 5.23827 -0.00001 0.00000 0.07991 0.07955 5.31781 R27 4.51660 0.00012 0.00000 -0.02039 -0.02012 4.49648 R28 2.02997 -0.00006 0.00000 0.00449 0.00464 2.03461 R29 2.03345 0.00000 0.00000 0.00031 0.00069 2.03414 R30 2.62652 -0.00001 0.00000 0.00576 0.00727 2.63380 R31 2.03323 -0.00004 0.00000 0.00066 0.00127 2.03450 R32 2.62515 -0.00017 0.00000 -0.00010 0.00117 2.62631 R33 2.03367 -0.00010 0.00000 0.00056 0.00087 2.03454 R34 2.03049 -0.00024 0.00000 0.00419 0.00451 2.03501 A1 1.98678 -0.00001 0.00000 -0.00055 -0.00041 1.98638 A2 2.07505 -0.00004 0.00000 0.00356 0.00377 2.07882 A3 2.14042 0.00002 0.00000 0.00129 0.00020 2.14062 A4 1.43239 0.00005 0.00000 0.01869 0.01938 1.45177 A5 1.14521 0.00004 0.00000 -0.05428 -0.05398 1.09123 A6 2.07614 0.00003 0.00000 0.00657 0.00621 2.08235 A7 1.49018 0.00004 0.00000 0.02976 0.03072 1.52090 A8 1.52215 -0.00001 0.00000 -0.02290 -0.02144 1.50071 A9 2.28750 0.00001 0.00000 0.01493 0.01400 2.30151 A10 2.37452 0.00001 0.00000 -0.00869 -0.01045 2.36407 A11 2.22381 0.00001 0.00000 -0.01200 -0.01437 2.20944 A12 1.63704 -0.00002 0.00000 0.02963 0.02996 1.66699 A13 0.70699 0.00000 0.00000 0.01879 0.01959 0.72658 A14 0.76171 -0.00002 0.00000 0.00342 0.00342 0.76513 A15 0.86016 -0.00003 0.00000 0.01071 0.01127 0.87144 A16 1.12349 -0.00003 0.00000 0.02235 0.02304 1.14653 A17 0.85163 0.00002 0.00000 0.00627 0.00663 0.85826 A18 0.85255 0.00002 0.00000 0.01589 0.01659 0.86914 A19 2.06307 -0.00003 0.00000 -0.00132 -0.00103 2.06204 A20 2.10333 0.00005 0.00000 -0.00179 -0.00261 2.10072 A21 1.68006 -0.00001 0.00000 -0.01567 -0.01633 1.66373 A22 1.86711 -0.00008 0.00000 0.00176 0.00050 1.86760 A23 2.06276 -0.00003 0.00000 0.00312 0.00345 2.06621 A24 1.91255 -0.00003 0.00000 -0.02512 -0.02525 1.88730 A25 1.51812 -0.00001 0.00000 -0.03281 -0.03255 1.48556 A26 2.13871 -0.00003 0.00000 0.00194 0.00169 2.14040 A27 1.90863 -0.00001 0.00000 0.02592 0.02576 1.93439 A28 1.51337 0.00004 0.00000 0.02976 0.03016 1.54352 A29 1.67935 0.00004 0.00000 0.01483 0.01405 1.69341 A30 1.86802 0.00000 0.00000 0.00493 0.00371 1.87173 A31 0.93545 -0.00002 0.00000 0.00044 0.00080 0.93626 A32 1.03970 -0.00008 0.00000 -0.00003 0.00024 1.03993 A33 0.77074 -0.00002 0.00000 0.01142 0.01170 0.78243 A34 1.03841 -0.00004 0.00000 0.00770 0.00805 1.04646 A35 0.95866 -0.00008 0.00000 0.00611 0.00654 0.96520 A36 0.77193 -0.00009 0.00000 -0.00270 -0.00246 0.76947 A37 2.07662 0.00005 0.00000 -0.01147 -0.01172 2.06490 A38 2.07719 -0.00011 0.00000 0.01493 0.01544 2.09263 A39 2.22030 -0.00002 0.00000 0.01187 0.00971 2.23002 A40 1.98661 0.00004 0.00000 -0.00194 -0.00199 1.98462 A41 2.28836 -0.00005 0.00000 -0.00698 -0.00803 2.28033 A42 1.51933 -0.00003 0.00000 0.02902 0.03015 1.54948 A43 1.49379 0.00006 0.00000 -0.03231 -0.03152 1.46228 A44 1.43452 0.00008 0.00000 -0.04632 -0.04560 1.38893 A45 2.13961 -0.00003 0.00000 -0.01971 -0.02161 2.11800 A46 0.85133 -0.00003 0.00000 -0.00608 -0.00583 0.84551 A47 0.86060 -0.00011 0.00000 0.00004 0.00053 0.86113 A48 0.76121 -0.00007 0.00000 0.00153 0.00162 0.76282 A49 0.76175 -0.00001 0.00000 0.00312 0.00313 0.76488 A50 0.86012 -0.00003 0.00000 0.00899 0.00956 0.86968 A51 2.13911 0.00005 0.00000 -0.00030 -0.00125 2.13785 A52 1.49157 0.00002 0.00000 0.03296 0.03360 1.52517 A53 0.85210 0.00000 0.00000 0.00753 0.00786 0.85996 A54 1.43122 0.00007 0.00000 0.01799 0.01885 1.45007 A55 1.52319 -0.00002 0.00000 -0.01998 -0.01877 1.50442 A56 2.22480 -0.00001 0.00000 -0.01307 -0.01552 2.20927 A57 2.28905 -0.00001 0.00000 0.01792 0.01694 2.30599 A58 1.98674 -0.00002 0.00000 0.00046 0.00049 1.98722 A59 2.07522 -0.00006 0.00000 0.00676 0.00707 2.08228 A60 2.07549 0.00005 0.00000 0.00216 0.00184 2.07733 A61 0.93526 -0.00003 0.00000 0.00161 0.00195 0.93720 A62 1.03926 -0.00007 0.00000 0.00370 0.00397 1.04323 A63 1.67864 0.00004 0.00000 0.01313 0.01245 1.69110 A64 0.77046 -0.00002 0.00000 0.01086 0.01107 0.78153 A65 1.03792 -0.00004 0.00000 0.00835 0.00864 1.04655 A66 0.95812 -0.00007 0.00000 0.00972 0.01007 0.96819 A67 1.51929 -0.00002 0.00000 -0.04143 -0.04113 1.47816 A68 1.86693 0.00002 0.00000 0.00349 0.00240 1.86933 A69 0.77164 -0.00007 0.00000 -0.00146 -0.00120 0.77044 A70 2.13991 -0.00003 0.00000 -0.00812 -0.00838 2.13153 A71 1.67952 -0.00002 0.00000 -0.01370 -0.01465 1.66488 A72 1.90959 -0.00001 0.00000 0.01841 0.01825 1.92784 A73 1.86624 -0.00007 0.00000 0.00680 0.00521 1.87145 A74 1.51464 0.00001 0.00000 0.02210 0.02270 1.53734 A75 2.06319 -0.00001 0.00000 -0.00320 -0.00269 2.06049 A76 2.10292 0.00005 0.00000 -0.00460 -0.00560 2.09731 A77 2.06300 -0.00003 0.00000 0.00512 0.00536 2.06837 A78 0.85193 -0.00005 0.00000 -0.00627 -0.00594 0.84599 A79 0.86064 -0.00010 0.00000 0.00252 0.00298 0.86362 A80 2.28982 -0.00008 0.00000 -0.01331 -0.01433 2.27549 A81 0.76111 -0.00004 0.00000 0.00099 0.00105 0.76216 A82 2.22148 -0.00004 0.00000 0.01311 0.01104 2.23252 A83 1.52027 -0.00004 0.00000 0.02307 0.02419 1.54446 A84 1.43388 0.00009 0.00000 -0.03640 -0.03556 1.39832 A85 1.49487 0.00004 0.00000 -0.04072 -0.03999 1.45488 A86 2.13867 0.00001 0.00000 -0.00908 -0.01116 2.12751 A87 2.07552 0.00008 0.00000 -0.01109 -0.01144 2.06408 A88 2.07719 -0.00012 0.00000 0.01135 0.01180 2.08899 A89 1.98694 0.00004 0.00000 -0.00130 -0.00122 1.98572 D1 2.86805 -0.00002 0.00000 0.04990 0.05015 2.91820 D2 -0.62689 -0.00003 0.00000 0.05054 0.05025 -0.57664 D3 -1.39186 -0.00005 0.00000 0.07026 0.06997 -1.32189 D4 -1.74855 -0.00003 0.00000 0.08584 0.08602 -1.66253 D5 0.31315 0.00004 0.00000 0.03256 0.03236 0.34552 D6 3.10140 0.00003 0.00000 0.03320 0.03247 3.13387 D7 2.33643 0.00001 0.00000 0.05292 0.05219 2.38862 D8 1.97974 0.00003 0.00000 0.06850 0.06824 2.04798 D9 -1.61869 0.00002 0.00000 0.07156 0.07108 -1.54761 D10 1.16955 0.00001 0.00000 0.07220 0.07119 1.24074 D11 0.40458 -0.00001 0.00000 0.09192 0.09091 0.49549 D12 0.04789 0.00001 0.00000 0.10750 0.10696 0.15485 D13 -2.29545 0.00002 0.00000 0.00355 0.00423 -2.29122 D14 0.49279 0.00000 0.00000 0.00419 0.00434 0.49713 D15 -0.27218 -0.00001 0.00000 0.02391 0.02406 -0.24812 D16 -0.62887 0.00001 0.00000 0.03949 0.04011 -0.58876 D17 -2.54759 0.00000 0.00000 -0.02750 -0.02796 -2.57555 D18 -3.00647 -0.00001 0.00000 -0.01982 -0.02027 -3.02673 D19 -2.14947 -0.00002 0.00000 -0.07425 -0.07451 -2.22398 D20 -2.07580 -0.00001 0.00000 0.07156 0.07119 -2.00462 D21 -2.53468 -0.00001 0.00000 0.07925 0.07888 -2.45580 D22 -1.67768 -0.00002 0.00000 0.02481 0.02463 -1.65304 D23 -3.10505 0.00001 0.00000 0.07514 0.07515 -3.02991 D24 2.71926 0.00001 0.00000 0.08282 0.08284 2.80210 D25 -2.70693 0.00000 0.00000 0.02839 0.02859 -2.67833 D26 -2.02505 0.00001 0.00000 -0.06025 -0.06011 -2.08515 D27 -3.10374 0.00004 0.00000 0.02792 0.02863 -3.07511 D28 0.62011 0.00004 0.00000 0.02575 0.02611 0.64622 D29 -1.17879 0.00003 0.00000 0.07098 0.07160 -1.10719 D30 -0.31543 0.00002 0.00000 0.02768 0.02784 -0.28759 D31 -2.87477 0.00003 0.00000 0.02551 0.02532 -2.84945 D32 1.60951 0.00001 0.00000 0.07074 0.07082 1.68033 D33 -2.34282 0.00005 0.00000 0.04693 0.04763 -2.29519 D34 1.38103 0.00005 0.00000 0.04476 0.04511 1.42613 D35 -0.41788 0.00004 0.00000 0.08999 0.09060 -0.32728 D36 -1.98807 0.00005 0.00000 0.06281 0.06325 -1.92483 D37 1.73577 0.00005 0.00000 0.06065 0.06073 1.79650 D38 -0.06313 0.00004 0.00000 0.10587 0.10622 0.04309 D39 2.46067 0.00000 0.00000 0.02082 0.02078 2.48145 D40 1.43158 0.00000 0.00000 0.02453 0.02485 1.45642 D41 1.98923 -0.00002 0.00000 -0.07374 -0.07407 1.91516 D42 -1.67760 -0.00002 0.00000 0.02260 0.02233 -1.65528 D43 -2.70670 -0.00002 0.00000 0.02631 0.02639 -2.68031 D44 -2.14905 -0.00004 0.00000 -0.07196 -0.07252 -2.22157 D45 -2.07601 0.00000 0.00000 0.07090 0.07057 -2.00544 D46 -3.10511 0.00000 0.00000 0.07462 0.07464 -3.03047 D47 -2.54745 -0.00002 0.00000 -0.02366 -0.02427 -2.57173 D48 -2.53509 0.00003 0.00000 0.07686 0.07664 -2.45845 D49 2.71900 0.00003 0.00000 0.08058 0.08071 2.79971 D50 -3.00653 0.00000 0.00000 -0.01770 -0.01820 -3.02473 D51 -0.90690 0.00002 0.00000 0.04651 0.04608 -0.86081 D52 2.41955 0.00001 0.00000 -0.00841 -0.00859 2.41096 D53 -2.41819 -0.00003 0.00000 -0.00043 -0.00055 -2.41873 D54 -3.13618 0.00001 0.00000 -0.07302 -0.07267 3.07433 D55 1.69180 0.00001 0.00000 0.05569 0.05527 1.74707 D56 3.13725 -0.00003 0.00000 0.06367 0.06331 -3.08262 D57 2.41925 0.00001 0.00000 -0.00893 -0.00882 2.41044 D58 3.13765 -0.00002 0.00000 0.05816 0.05790 -3.08764 D59 -1.70008 -0.00006 0.00000 0.06614 0.06594 -1.63415 D60 -2.41808 -0.00002 0.00000 -0.00645 -0.00619 -2.42427 D61 2.70415 0.00004 0.00000 0.02303 0.02296 2.72711 D62 1.67613 0.00003 0.00000 0.01991 0.02020 1.69633 D63 2.15924 0.00008 0.00000 -0.07753 -0.07690 2.08234 D64 -1.43483 0.00000 0.00000 0.02316 0.02281 -1.41202 D65 -2.46286 -0.00001 0.00000 0.02004 0.02006 -2.44280 D66 -1.97974 0.00004 0.00000 -0.07740 -0.07705 -2.05679 D67 3.09422 0.00003 0.00000 0.07251 0.07233 -3.11664 D68 2.06619 0.00002 0.00000 0.06939 0.06957 2.13577 D69 2.54931 0.00007 0.00000 -0.02805 -0.02753 2.52178 D70 -2.73043 0.00003 0.00000 0.07938 0.07892 -2.65151 D71 2.52473 0.00002 0.00000 0.07626 0.07617 2.60090 D72 3.00784 0.00007 0.00000 -0.02118 -0.02094 2.98691 D73 2.54995 0.00004 0.00000 -0.02990 -0.02957 2.52038 D74 3.00839 0.00005 0.00000 -0.02323 -0.02315 2.98524 D75 2.16014 0.00005 0.00000 -0.08111 -0.08070 2.07944 D76 -1.97864 0.00002 0.00000 -0.08482 -0.08453 -2.06317 D77 3.09437 0.00001 0.00000 0.07168 0.07155 -3.11727 D78 -2.73037 0.00002 0.00000 0.07834 0.07797 -2.65241 D79 2.70456 0.00002 0.00000 0.02047 0.02042 2.72498 D80 -1.43422 -0.00001 0.00000 0.01676 0.01659 -1.41763 D81 2.06591 0.00004 0.00000 0.06665 0.06678 2.13269 D82 2.52435 0.00004 0.00000 0.07332 0.07319 2.59755 D83 1.67610 0.00004 0.00000 0.01544 0.01565 1.69175 D84 -2.46268 0.00001 0.00000 0.01173 0.01182 -2.45086 D85 -2.03195 -0.00005 0.00000 0.06461 0.06435 -1.96759 D86 -0.90115 0.00001 0.00000 -0.05690 -0.05691 -0.95806 D87 0.40437 -0.00002 0.00000 0.09592 0.09499 0.49936 D88 0.04790 -0.00002 0.00000 0.11302 0.11273 0.16063 D89 -1.61975 0.00001 0.00000 0.08400 0.08367 -1.53608 D90 1.16838 0.00001 0.00000 0.07659 0.07570 1.24408 D91 -1.39126 -0.00006 0.00000 0.07314 0.07271 -1.31855 D92 -1.74773 -0.00006 0.00000 0.09023 0.09045 -1.65728 D93 2.86781 -0.00003 0.00000 0.06121 0.06139 2.92920 D94 -0.62724 -0.00003 0.00000 0.05381 0.05342 -0.57383 D95 2.33802 -0.00001 0.00000 0.05588 0.05504 2.39305 D96 1.98155 0.00000 0.00000 0.07297 0.07277 2.05432 D97 0.31390 0.00003 0.00000 0.04395 0.04372 0.35762 D98 3.10203 0.00002 0.00000 0.03655 0.03574 3.13777 D99 -0.41796 0.00005 0.00000 0.08642 0.08683 -0.33113 D100 -2.34425 0.00006 0.00000 0.05099 0.05163 -2.29263 D101 1.38089 0.00005 0.00000 0.05333 0.05367 1.43457 D102 -0.06335 0.00006 0.00000 0.10194 0.10208 0.03873 D103 -1.98964 0.00007 0.00000 0.06651 0.06688 -1.92276 D104 1.73551 0.00005 0.00000 0.06885 0.06893 1.80443 D105 -1.17801 0.00004 0.00000 0.06548 0.06602 -1.11198 D106 -3.10430 0.00005 0.00000 0.03005 0.03082 -3.07348 D107 0.62085 0.00004 0.00000 0.03239 0.03287 0.65371 D108 1.61016 0.00004 0.00000 0.05643 0.05640 1.66657 D109 -0.31613 0.00005 0.00000 0.02100 0.02121 -0.29493 D110 -2.87417 0.00004 0.00000 0.02334 0.02325 -2.85092 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.152074 0.001800 NO RMS Displacement 0.029917 0.001200 NO Predicted change in Energy=-1.669668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252955 0.279859 -0.480643 2 1 0 -1.219588 -0.186957 -0.419540 3 1 0 -0.291712 1.331020 -0.707609 4 6 0 0.837348 -0.472577 -0.915524 5 1 0 1.743484 0.047999 -1.171744 6 6 0 0.914257 -1.830331 -0.626598 7 1 0 1.799440 -2.366318 -0.923967 8 1 0 0.022595 -2.430941 -0.632979 9 6 0 0.076523 0.331263 1.500520 10 1 0 1.011071 0.862604 1.441272 11 1 0 -0.748552 0.937270 1.833218 12 6 0 0.083084 -1.028575 1.806011 13 1 0 -0.853954 -1.495870 2.056387 14 6 0 1.134243 -1.834044 1.384362 15 1 0 1.077485 -2.890952 1.581495 16 1 0 2.138486 -1.445251 1.387102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075188 0.000000 3 H 1.076083 1.802274 0.000000 4 C 1.394290 2.135080 2.137982 0.000000 5 H 2.125359 3.066074 2.450222 1.075979 0.000000 6 C 2.415904 2.701268 3.384534 1.390284 2.124365 7 H 3.378035 3.757472 4.253239 2.124134 2.427643 8 H 2.729025 2.573722 3.775806 2.139824 3.065432 9 C 2.009031 2.373833 2.451723 2.657496 3.162276 10 H 2.372997 3.088695 2.556237 2.714291 2.833348 11 H 2.455964 2.561382 2.611426 3.472511 4.003853 12 C 2.655883 2.712629 3.467917 2.878333 3.575327 13 H 3.154511 2.824387 3.993382 3.569299 4.421657 14 C 3.141839 3.392268 4.053063 2.689092 3.232172 15 H 4.009555 4.073362 4.993971 3.484438 4.081827 16 H 3.490483 4.015461 4.242801 2.818003 2.988898 6 7 8 9 10 6 C 0.000000 7 H 1.076689 0.000000 8 H 1.075097 1.801674 0.000000 9 C 3.146255 4.015410 3.490630 0.000000 10 H 3.396669 4.079438 4.015849 1.076668 0.000000 11 H 4.058971 5.000802 4.245190 1.076421 1.804292 12 C 2.692814 3.491162 2.814065 1.393745 2.137931 13 H 3.230611 4.084200 2.979159 2.124427 3.069053 14 C 2.022960 2.460525 2.379435 2.412637 2.700059 15 H 2.455043 2.659661 2.495656 3.375078 3.756761 16 H 2.387888 2.510847 3.086957 2.724070 2.569084 11 12 13 14 15 11 H 0.000000 12 C 2.134691 0.000000 13 H 2.445625 1.076612 0.000000 14 C 3.380321 1.389786 2.125772 0.000000 15 H 4.248889 2.123132 2.429451 1.076633 0.000000 16 H 3.769670 2.138640 3.066791 1.076880 1.803763 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 0.928390 -1.228280 0.289542 2 1 0 0.724727 -1.257950 1.344848 3 1 0 1.238707 -2.173856 -0.119778 4 6 0 1.411582 -0.048540 -0.275067 5 1 0 1.806645 -0.089071 -1.275073 6 6 0 1.017823 1.185246 0.230517 7 1 0 1.361323 2.074991 -0.269104 8 1 0 0.877617 1.310620 1.289034 9 6 0 -0.994561 -1.176608 -0.289934 10 1 0 -0.790665 -1.219016 -1.346268 11 1 0 -1.360663 -2.101988 0.120338 12 6 0 -1.412427 0.026358 0.276448 13 1 0 -1.800462 0.005551 1.280484 14 6 0 -0.951049 1.234929 -0.231480 15 1 0 -1.242514 2.142665 0.268719 16 1 0 -0.813262 1.349424 -1.293354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5805598 4.0448496 2.4758428 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 231.7207395633 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) = -231.618775976 A.U. after 12 cycles Convg = 0.5400D-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 0.001503703 -0.001484290 0.001707657 2 1 0.000763902 0.000282553 -0.002837296 3 1 0.000538435 -0.000077834 0.000098206 4 6 -0.004914575 -0.001530527 0.000744644 5 1 -0.000343639 -0.000259573 -0.000253295 6 6 0.001145956 0.001457094 -0.001453107 7 1 -0.000629262 -0.000584964 0.000191301 8 1 -0.000045757 0.001944951 -0.000680291 9 6 0.000245573 -0.000912209 -0.001585487 10 1 -0.001404849 -0.001491921 0.003201739 11 1 -0.000038266 -0.000119715 -0.000766504 12 6 0.003926394 0.003011856 -0.001486010 13 1 0.000993053 0.000195663 0.000514454 14 6 -0.000198369 -0.000926991 0.002316173 15 1 0.001108108 0.000134391 -0.000025435 16 1 -0.002650405 0.000361513 0.000313253 ------------------------------------------------------------------- Cartesian Forces: Max 0.004914575 RMS 0.001551063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001956560 RMS 0.000437053 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 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02578 0.00130 0.00411 0.00583 0.00722 Eigenvalues --- 0.00842 0.00861 0.00883 0.00981 0.01045 Eigenvalues --- 0.01073 0.01162 0.01254 0.01417 0.01525 Eigenvalues --- 0.01582 0.01751 0.01831 0.02145 0.02682 Eigenvalues --- 0.03247 0.03500 0.03747 0.04645 0.05552 Eigenvalues --- 0.05853 0.05961 0.07335 0.15249 0.21016 Eigenvalues --- 0.22609 0.24581 0.25689 0.26308 0.26650 Eigenvalues --- 0.28398 0.31391 0.31644 0.31721 0.32716 Eigenvalues --- 0.33324 0.40476 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R25 R23 1 0.31185 -0.29531 0.19054 -0.18371 -0.18272 R9 R11 R6 R27 R24 1 0.17832 0.17507 0.16371 -0.14801 -0.14293 RFO step: Lambda0=1.615561967D-05 Lambda=-9.05040067D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01713801 RMS(Int)= 0.00039918 Iteration 2 RMS(Cart)= 0.00021265 RMS(Int)= 0.00021539 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03181 -0.00105 0.00000 -0.00276 -0.00263 2.02919 R2 2.03350 -0.00018 0.00000 -0.00060 -0.00052 2.03298 R3 2.63483 -0.00196 0.00000 -0.01117 -0.01081 2.62401 R4 3.79652 0.00024 0.00000 0.01309 0.01307 3.80959 R5 4.48431 0.00030 0.00000 0.03648 0.03690 4.52122 R6 4.64110 -0.00005 0.00000 -0.00338 -0.00334 4.63776 R7 5.01889 -0.00056 0.00000 0.02353 0.02322 5.04211 R8 5.96116 -0.00062 0.00000 0.05834 0.05794 6.01910 R9 4.48590 0.00040 0.00000 0.03737 0.03774 4.52363 R10 5.12613 0.00018 0.00000 0.09029 0.08988 5.21601 R11 4.63308 0.00007 0.00000 0.00474 0.00498 4.63807 R12 2.03330 -0.00035 0.00000 -0.00017 -0.00017 2.03313 R13 2.62726 -0.00108 0.00000 -0.00172 -0.00141 2.62585 R14 5.02194 -0.00078 0.00000 0.01889 0.01838 5.04032 R15 5.12927 0.00007 0.00000 0.08197 0.08152 5.21079 R16 5.43926 -0.00096 0.00000 -0.00143 -0.00136 5.43791 R17 5.08165 0.00002 0.00000 -0.01198 -0.01206 5.06959 R18 5.32525 -0.00046 0.00000 -0.04793 -0.04790 5.27736 R19 2.03465 -0.00035 0.00000 -0.00122 -0.00106 2.03359 R20 2.03164 -0.00114 0.00000 -0.00240 -0.00225 2.02939 R21 5.08868 -0.00025 0.00000 -0.01849 -0.01867 5.07001 R22 3.82284 0.00081 0.00000 -0.00649 -0.00655 3.81629 R23 4.63936 0.00056 0.00000 0.00922 0.00927 4.64863 R24 4.51245 -0.00003 0.00000 -0.00450 -0.00448 4.50797 R25 4.64972 0.00030 0.00000 -0.00622 -0.00621 4.64351 R26 5.31781 -0.00052 0.00000 -0.03613 -0.03610 5.28171 R27 4.49648 0.00041 0.00000 0.01580 0.01586 4.51234 R28 2.03461 -0.00177 0.00000 -0.00593 -0.00583 2.02878 R29 2.03414 -0.00023 0.00000 -0.00141 -0.00126 2.03288 R30 2.63380 -0.00123 0.00000 -0.00981 -0.00939 2.62440 R31 2.03450 -0.00026 0.00000 -0.00149 -0.00124 2.03326 R32 2.62631 -0.00067 0.00000 -0.00075 -0.00043 2.62588 R33 2.03454 -0.00039 0.00000 -0.00078 -0.00068 2.03387 R34 2.03501 -0.00186 0.00000 -0.00568 -0.00555 2.02946 A1 1.98638 0.00011 0.00000 0.00048 0.00052 1.98689 A2 2.07882 -0.00048 0.00000 -0.00671 -0.00677 2.07205 A3 2.14062 -0.00004 0.00000 0.00820 0.00807 2.14869 A4 1.45177 0.00052 0.00000 0.00045 0.00071 1.45248 A5 1.09123 0.00051 0.00000 0.04099 0.04107 1.13230 A6 2.08235 0.00006 0.00000 -0.00427 -0.00442 2.07793 A7 1.52090 0.00035 0.00000 -0.01557 -0.01524 1.50566 A8 1.50071 -0.00001 0.00000 0.00986 0.01038 1.51108 A9 2.30151 -0.00024 0.00000 -0.00931 -0.00965 2.29185 A10 2.36407 -0.00014 0.00000 0.00481 0.00417 2.36823 A11 2.20944 0.00013 0.00000 0.00916 0.00845 2.21789 A12 1.66699 0.00003 0.00000 -0.01658 -0.01644 1.65055 A13 0.72658 -0.00022 0.00000 -0.01373 -0.01345 0.71313 A14 0.76513 -0.00038 0.00000 -0.00423 -0.00424 0.76089 A15 0.87144 -0.00073 0.00000 -0.01180 -0.01161 0.85983 A16 1.14653 -0.00074 0.00000 -0.01959 -0.01934 1.12719 A17 0.85826 -0.00016 0.00000 -0.00402 -0.00392 0.85434 A18 0.86914 -0.00015 0.00000 -0.01072 -0.01049 0.85865 A19 2.06204 -0.00019 0.00000 -0.00082 -0.00072 2.06132 A20 2.10072 0.00048 0.00000 0.00425 0.00402 2.10474 A21 1.66373 0.00012 0.00000 0.01056 0.01038 1.67411 A22 1.86760 -0.00033 0.00000 0.00032 -0.00005 1.86755 A23 2.06621 -0.00030 0.00000 -0.00358 -0.00350 2.06271 A24 1.88730 -0.00013 0.00000 0.01343 0.01338 1.90069 A25 1.48556 0.00022 0.00000 0.01895 0.01901 1.50457 A26 2.14040 -0.00026 0.00000 -0.00144 -0.00150 2.13889 A27 1.93439 -0.00018 0.00000 -0.01287 -0.01293 1.92146 A28 1.54352 0.00016 0.00000 -0.01488 -0.01473 1.52879 A29 1.69341 0.00012 0.00000 -0.00815 -0.00835 1.68506 A30 1.87173 -0.00037 0.00000 -0.00702 -0.00729 1.86443 A31 0.93626 -0.00019 0.00000 -0.00063 -0.00055 0.93571 A32 1.03993 -0.00055 0.00000 -0.00191 -0.00186 1.03807 A33 0.78243 -0.00060 0.00000 -0.01063 -0.01057 0.77187 A34 1.04646 -0.00059 0.00000 -0.00799 -0.00786 1.03860 A35 0.96520 -0.00071 0.00000 -0.00822 -0.00803 0.95717 A36 0.76947 -0.00051 0.00000 -0.00060 -0.00056 0.76891 A37 2.06490 0.00056 0.00000 0.00957 0.00945 2.07435 A38 2.09263 -0.00090 0.00000 -0.01797 -0.01782 2.07481 A39 2.23002 -0.00012 0.00000 -0.00246 -0.00299 2.22703 A40 1.98462 0.00030 0.00000 0.00237 0.00236 1.98698 A41 2.28033 -0.00022 0.00000 0.00549 0.00516 2.28549 A42 1.54948 -0.00027 0.00000 -0.01698 -0.01661 1.53287 A43 1.46228 0.00048 0.00000 0.01876 0.01898 1.48126 A44 1.38893 0.00057 0.00000 0.03198 0.03219 1.42112 A45 2.11800 -0.00013 0.00000 0.01888 0.01817 2.13618 A46 0.84551 -0.00006 0.00000 0.00350 0.00352 0.84903 A47 0.86113 -0.00069 0.00000 -0.00214 -0.00201 0.85912 A48 0.76282 -0.00042 0.00000 -0.00147 -0.00141 0.76142 A49 0.76488 -0.00025 0.00000 -0.00397 -0.00398 0.76090 A50 0.86968 -0.00068 0.00000 -0.00974 -0.00956 0.86012 A51 2.13785 0.00030 0.00000 0.00937 0.00931 2.14716 A52 1.52517 0.00019 0.00000 -0.01935 -0.01918 1.50599 A53 0.85996 -0.00034 0.00000 -0.00605 -0.00595 0.85401 A54 1.45007 0.00069 0.00000 0.00053 0.00089 1.45096 A55 1.50442 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-0.00517 1.86628 A74 1.53734 0.00009 0.00000 -0.00722 -0.00691 1.53043 A75 2.06049 -0.00002 0.00000 0.00154 0.00170 2.06219 A76 2.09731 0.00036 0.00000 0.00694 0.00664 2.10395 A77 2.06837 -0.00031 0.00000 -0.00543 -0.00540 2.06297 A78 0.84599 -0.00016 0.00000 0.00377 0.00384 0.84983 A79 0.86362 -0.00072 0.00000 -0.00521 -0.00511 0.85852 A80 2.27549 -0.00021 0.00000 0.01337 0.01307 2.28855 A81 0.76216 -0.00028 0.00000 -0.00073 -0.00069 0.76147 A82 2.23252 -0.00036 0.00000 -0.00404 -0.00454 2.22798 A83 1.54446 -0.00014 0.00000 -0.00954 -0.00917 1.53529 A84 1.39832 0.00051 0.00000 0.01972 0.01998 1.41830 A85 1.45488 0.00056 0.00000 0.02936 0.02955 1.48443 A86 2.12751 -0.00004 0.00000 0.00634 0.00546 2.13298 A87 2.06408 0.00061 0.00000 0.00883 0.00863 2.07271 A88 2.08899 -0.00085 0.00000 -0.01307 -0.01295 2.07604 A89 1.98572 0.00028 0.00000 0.00125 0.00134 1.98706 D1 2.91820 -0.00056 0.00000 -0.04066 -0.04056 2.87764 D2 -0.57664 -0.00064 0.00000 -0.04185 -0.04191 -0.61855 D3 -1.32189 -0.00077 0.00000 -0.04950 -0.04956 -1.37145 D4 -1.66253 -0.00063 0.00000 -0.05857 -0.05845 -1.72098 D5 0.34552 0.00001 0.00000 -0.02073 -0.02080 0.32472 D6 3.13387 -0.00007 0.00000 -0.02192 -0.02215 3.11171 D7 2.38862 -0.00019 0.00000 -0.02957 -0.02980 2.35881 D8 2.04798 -0.00006 0.00000 -0.03864 -0.03869 2.00928 D9 -1.54761 -0.00014 0.00000 -0.03910 -0.03929 -1.58690 D10 1.24074 -0.00022 0.00000 -0.04029 -0.04064 1.20010 D11 0.49549 -0.00034 0.00000 -0.04794 -0.04829 0.44720 D12 0.15485 -0.00021 0.00000 -0.05701 -0.05718 0.09767 D13 -2.29122 0.00014 0.00000 -0.00143 -0.00123 -2.29245 D14 0.49713 0.00006 0.00000 -0.00262 -0.00258 0.49455 D15 -0.24812 -0.00007 0.00000 -0.01027 -0.01023 -0.25835 D16 -0.58876 0.00007 0.00000 -0.01934 -0.01912 -0.60788 D17 -2.57555 0.00001 0.00000 0.01917 0.01902 -2.55653 D18 -3.02673 0.00001 0.00000 0.01414 0.01399 -3.01274 D19 -2.22398 -0.00007 0.00000 0.04020 0.04011 -2.18387 D20 -2.00462 -0.00032 0.00000 -0.03889 -0.03902 -2.04364 D21 -2.45580 -0.00032 0.00000 -0.04391 -0.04405 -2.49985 D22 -1.65304 -0.00041 0.00000 -0.01786 -0.01794 -1.67098 D23 -3.02991 -0.00022 0.00000 -0.04072 -0.04070 -3.07060 D24 2.80210 -0.00023 0.00000 -0.04574 -0.04573 2.75638 D25 -2.67833 -0.00031 0.00000 -0.01969 -0.01961 -2.69794 D26 -2.08515 -0.00003 0.00000 0.03194 0.03205 -2.05310 D27 -3.07511 0.00008 0.00000 -0.01667 -0.01649 -3.09160 D28 0.64622 0.00007 0.00000 -0.00635 -0.00627 0.63995 D29 -1.10719 0.00014 0.00000 -0.03516 -0.03501 -1.14220 D30 -0.28759 0.00002 0.00000 -0.01731 -0.01729 -0.30488 D31 -2.84945 0.00001 0.00000 -0.00699 -0.00707 -2.85652 D32 1.68033 0.00008 0.00000 -0.03580 -0.03581 1.64452 D33 -2.29519 0.00022 0.00000 -0.02673 -0.02655 -2.32175 D34 1.42613 0.00021 0.00000 -0.01640 -0.01634 1.40980 D35 -0.32728 0.00028 0.00000 -0.04522 -0.04507 -0.37235 D36 -1.92483 0.00007 0.00000 -0.03465 -0.03454 -1.95937 D37 1.79650 0.00006 0.00000 -0.02432 -0.02433 1.77218 D38 0.04309 0.00012 0.00000 -0.05314 -0.05306 -0.00997 D39 2.48145 -0.00007 0.00000 -0.01403 -0.01403 2.46742 D40 1.45642 -0.00021 0.00000 -0.01611 -0.01600 1.44043 D41 1.91516 -0.00002 0.00000 0.03762 0.03749 1.95265 D42 -1.65528 -0.00039 0.00000 -0.01701 -0.01711 -1.67239 D43 -2.68031 -0.00053 0.00000 -0.01909 -0.01907 -2.69938 D44 -2.22157 -0.00034 0.00000 0.03463 0.03441 -2.18715 D45 -2.00544 -0.00024 0.00000 -0.03939 -0.03948 -2.04492 D46 -3.03047 -0.00038 0.00000 -0.04147 -0.04144 -3.07191 D47 -2.57173 -0.00018 0.00000 0.01225 0.01204 -2.55969 D48 -2.45845 -0.00004 0.00000 -0.04267 -0.04272 -2.50117 D49 2.79971 -0.00018 0.00000 -0.04475 -0.04468 2.75503 D50 -3.02473 0.00001 0.00000 0.00898 0.00880 -3.01593 D51 -0.86081 0.00014 0.00000 -0.01989 -0.02007 -0.88089 D52 2.41096 0.00019 0.00000 0.00645 0.00632 2.41728 D53 -2.41873 -0.00015 0.00000 -0.00184 -0.00188 -2.42061 D54 3.07433 0.00009 0.00000 0.03814 0.03830 3.11262 D55 1.74707 0.00033 0.00000 -0.02399 -0.02432 1.72276 D56 -3.08262 -0.00001 0.00000 -0.03228 -0.03251 -3.11513 D57 2.41044 0.00023 0.00000 0.00770 0.00766 2.41810 D58 -3.08764 0.00013 0.00000 -0.02760 -0.02775 -3.11539 D59 -1.63415 -0.00020 0.00000 -0.03590 -0.03595 -1.67010 D60 -2.42427 0.00003 0.00000 0.00409 0.00423 -2.42005 D61 2.72711 0.00022 0.00000 -0.01080 -0.01081 2.71631 D62 1.69633 0.00016 0.00000 -0.01072 -0.01063 1.68570 D63 2.08234 0.00050 0.00000 0.04204 0.04227 2.12461 D64 -1.41202 0.00000 0.00000 -0.01089 -0.01097 -1.42300 D65 -2.44280 -0.00006 0.00000 -0.01081 -0.01080 -2.45360 D66 -2.05679 0.00028 0.00000 0.04195 0.04210 -2.01469 D67 -3.11664 0.00010 0.00000 -0.03672 -0.03675 3.12980 D68 2.13577 0.00004 0.00000 -0.03664 -0.03657 2.09919 D69 2.52178 0.00038 0.00000 0.01612 0.01633 2.53810 D70 -2.65151 -0.00007 0.00000 -0.04033 -0.04055 -2.69206 D71 2.60090 -0.00012 0.00000 -0.04025 -0.04038 2.56052 D72 2.98691 0.00021 0.00000 0.01251 0.01252 2.99943 D73 2.52038 0.00031 0.00000 0.01827 0.01837 2.53875 D74 2.98524 0.00028 0.00000 0.01452 0.01444 2.99968 D75 2.07944 0.00043 0.00000 0.04566 0.04578 2.12522 D76 -2.06317 0.00033 0.00000 0.05009 0.05018 -2.01299 D77 -3.11727 -0.00006 0.00000 -0.03668 -0.03665 3.12927 D78 -2.65241 -0.00009 0.00000 -0.04043 -0.04058 -2.69299 D79 2.72498 0.00006 0.00000 -0.00928 -0.00925 2.71573 D80 -1.41763 -0.00004 0.00000 -0.00486 -0.00484 -1.42247 D81 2.13269 0.00016 0.00000 -0.03406 -0.03402 2.09866 D82 2.59755 0.00013 0.00000 -0.03781 -0.03795 2.55960 D83 1.69175 0.00027 0.00000 -0.00667 -0.00662 1.68513 D84 -2.45086 0.00017 0.00000 -0.00224 -0.00221 -2.45307 D85 -1.96759 -0.00030 0.00000 -0.03592 -0.03603 -2.00363 D86 -0.95806 0.00002 0.00000 0.03342 0.03341 -0.92465 D87 0.49936 -0.00047 0.00000 -0.05271 -0.05301 0.44635 D88 0.16063 -0.00044 0.00000 -0.06372 -0.06373 0.09690 D89 -1.53608 -0.00030 0.00000 -0.05301 -0.05314 -1.58922 D90 1.24408 -0.00027 0.00000 -0.04488 -0.04517 1.19891 D91 -1.31855 -0.00087 0.00000 -0.05115 -0.05125 -1.36980 D92 -1.65728 -0.00085 0.00000 -0.06217 -0.06197 -1.71925 D93 2.92920 -0.00070 0.00000 -0.05146 -0.05138 2.87782 D94 -0.57383 -0.00067 0.00000 -0.04333 -0.04341 -0.61723 D95 2.39305 -0.00033 0.00000 -0.03266 -0.03293 2.36013 D96 2.05432 -0.00031 0.00000 -0.04368 -0.04365 2.01068 D97 0.35762 -0.00016 0.00000 -0.03297 -0.03306 0.32456 D98 3.13777 -0.00013 0.00000 -0.02483 -0.02509 3.11269 D99 -0.33113 0.00031 0.00000 -0.04166 -0.04161 -0.37274 D100 -2.29263 0.00021 0.00000 -0.03256 -0.03241 -2.32503 D101 1.43457 0.00003 0.00000 -0.02759 -0.02746 1.40710 D102 0.03873 0.00022 0.00000 -0.04949 -0.04952 -0.01079 D103 -1.92276 0.00012 0.00000 -0.04039 -0.04032 -1.96308 D104 1.80443 -0.00006 0.00000 -0.03542 -0.03538 1.76905 D105 -1.11198 0.00019 0.00000 -0.03017 -0.03006 -1.14204 D106 -3.07348 0.00009 0.00000 -0.02108 -0.02085 -3.09433 D107 0.65371 -0.00009 0.00000 -0.01610 -0.01591 0.63781 D108 1.66657 0.00028 0.00000 -0.02057 -0.02063 1.64593 D109 -0.29493 0.00017 0.00000 -0.01147 -0.01143 -0.30636 D110 -2.85092 0.00000 0.00000 -0.00649 -0.00649 -2.85741 Item Value Threshold Converged? Maximum Force 0.001957 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.085682 0.001800 NO RMS Displacement 0.017157 0.001200 NO Predicted change in Energy=-5.173206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238848 0.287912 -0.487564 2 1 0 -1.214855 -0.159067 -0.461773 3 1 0 -0.248636 1.341320 -0.705729 4 6 0 0.835481 -0.479805 -0.917155 5 1 0 1.748657 0.026512 -1.176556 6 6 0 0.898089 -1.836256 -0.622301 7 1 0 1.765464 -2.394743 -0.928581 8 1 0 -0.009959 -2.409603 -0.622968 9 6 0 0.060841 0.322611 1.505682 10 1 0 0.986066 0.866747 1.484416 11 1 0 -0.781867 0.911024 1.823270 12 6 0 0.091805 -1.032690 1.807168 13 1 0 -0.833142 -1.515675 2.069621 14 6 0 1.149563 -1.826911 1.381454 15 1 0 1.122826 -2.881851 1.593004 16 1 0 2.139771 -1.411326 1.369772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073799 0.000000 3 H 1.075806 1.801182 0.000000 4 C 1.388569 2.124647 2.129908 0.000000 5 H 2.119721 3.054138 2.437124 1.075888 0.000000 6 C 2.413063 2.702455 3.379191 1.389539 2.121454 7 H 3.377633 3.754792 4.250227 2.128846 2.433978 8 H 2.710593 2.557864 3.759420 2.127307 3.055134 9 C 2.015948 2.393802 2.454360 2.667223 3.182891 10 H 2.392524 3.111912 2.558602 2.757431 2.892804 11 H 2.454199 2.560077 2.620177 3.472772 4.023042 12 C 2.668168 2.760193 3.473683 2.877616 3.573468 13 H 3.185170 2.897247 4.025746 3.574655 4.425120 14 C 3.145376 3.430694 4.043387 2.682712 3.215199 15 H 4.028688 4.135264 5.000026 3.486157 4.064567 16 H 3.463371 4.021967 4.193954 2.792658 2.950277 6 7 8 9 10 6 C 0.000000 7 H 1.076129 0.000000 8 H 1.073908 1.801596 0.000000 9 C 3.144838 4.026834 3.464268 0.000000 10 H 3.428152 4.131264 4.020896 1.073582 0.000000 11 H 4.043589 4.998967 4.196008 1.075754 1.800657 12 C 2.682933 3.484343 2.794961 1.388774 2.124084 13 H 3.216578 4.063832 2.954111 2.120501 3.054164 14 C 2.019495 2.457240 2.387829 2.412715 2.700579 15 H 2.459949 2.647385 2.533131 3.376983 3.752664 16 H 2.385517 2.527774 3.096596 2.710528 2.556129 11 12 13 14 15 11 H 0.000000 12 C 2.131099 0.000000 13 H 2.439710 1.075956 0.000000 14 C 3.379631 1.389558 2.121688 0.000000 15 H 4.250503 2.127973 2.432984 1.076275 0.000000 16 H 3.759645 2.128108 3.055959 1.073945 1.801792 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 0.977029 -1.199869 0.269596 2 1 0 0.815175 -1.256309 1.329626 3 1 0 1.309523 -2.124073 -0.169328 4 6 0 1.411882 0.000698 -0.275988 5 1 0 1.806010 -0.010760 -1.277021 6 6 0 0.974383 1.213049 0.243260 7 1 0 1.292162 2.125683 -0.230205 8 1 0 0.830655 1.301378 1.303836 9 6 0 -0.965473 -1.208523 -0.269529 10 1 0 -0.801770 -1.261787 -1.329219 11 1 0 -1.288924 -2.136917 0.167176 12 6 0 -1.412214 -0.012186 0.276268 13 1 0 -1.807805 -0.026992 1.276753 14 6 0 -0.985621 1.203965 -0.243220 15 1 0 -1.314975 2.113050 0.229494 16 1 0 -0.839973 1.293926 -1.303433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917239 4.0395060 2.4731617 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 231.8349196262 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) = -231.619261507 A.U. after 12 cycles Convg = 0.5090D-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 -0.000201278 0.000286283 0.000056075 2 1 -0.000472995 0.000131295 0.000192107 3 1 0.000092701 0.000158751 0.000067715 4 6 0.001291396 -0.000691959 -0.000378335 5 1 0.000080004 -0.000034292 0.000084576 6 6 -0.000468433 0.000234244 -0.000484792 7 1 -0.000213608 -0.000138695 -0.000019720 8 1 -0.000257559 -0.000130414 0.000089452 9 6 -0.000184354 0.000197444 -0.000090493 10 1 0.000288865 0.000587081 -0.000096753 11 1 -0.000274514 -0.000097965 0.000008736 12 6 -0.000116223 -0.001082757 0.000205614 13 1 0.000044519 -0.000024694 -0.000108710 14 6 -0.000089350 0.000299378 0.000609226 15 1 0.000317233 0.000119656 -0.000246611 16 1 0.000163595 0.000186644 0.000111913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291396 RMS 0.000352876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000501173 RMS 0.000087630 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02520 0.00119 0.00425 0.00582 0.00728 Eigenvalues --- 0.00844 0.00865 0.00869 0.00982 0.01057 Eigenvalues --- 0.01067 0.01165 0.01358 0.01416 0.01522 Eigenvalues --- 0.01575 0.01750 0.01830 0.02139 0.02687 Eigenvalues --- 0.03241 0.03496 0.03737 0.04645 0.05538 Eigenvalues --- 0.05863 0.05944 0.07401 0.15330 0.20986 Eigenvalues --- 0.22630 0.24537 0.25734 0.26333 0.26649 Eigenvalues --- 0.28451 0.31394 0.31651 0.31710 0.32645 Eigenvalues --- 0.33287 0.40476 Eigenvectors required to have negative eigenvalues: R4 R22 R5 R23 R25 1 0.31400 -0.29339 0.18934 -0.18898 -0.18332 R11 R9 R6 R27 R24 1 0.18049 0.17436 0.16847 -0.14584 -0.13584 RFO step: Lambda0=5.485806841D-06 Lambda=-1.52837217D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01366242 RMS(Int)= 0.00026053 Iteration 2 RMS(Cart)= 0.00013041 RMS(Int)= 0.00014896 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02919 0.00031 0.00000 0.00217 0.00228 2.03146 R2 2.03298 0.00014 0.00000 0.00020 0.00025 2.03323 R3 2.62401 0.00050 0.00000 0.00185 0.00218 2.62620 R4 3.80959 -0.00013 0.00000 0.01220 0.01214 3.82173 R5 4.52122 0.00001 0.00000 -0.00616 -0.00611 4.51511 R6 4.63776 -0.00005 0.00000 0.00827 0.00833 4.64609 R7 5.04211 0.00012 0.00000 0.02319 0.02303 5.06514 R8 6.01910 0.00005 0.00000 0.04219 0.04201 6.06111 R9 4.52363 -0.00004 0.00000 -0.00176 -0.00170 4.52193 R10 5.21601 0.00016 0.00000 0.04696 0.04691 5.26292 R11 4.63807 -0.00006 0.00000 0.00058 0.00071 4.63878 R12 2.03313 0.00003 0.00000 -0.00002 -0.00002 2.03311 R13 2.62585 -0.00015 0.00000 0.00030 0.00057 2.62642 R14 5.04032 0.00018 0.00000 0.02218 0.02191 5.06223 R15 5.21079 0.00022 0.00000 0.04125 0.04122 5.25201 R16 5.43791 0.00015 0.00000 0.00429 0.00424 5.44215 R17 5.06959 -0.00002 0.00000 -0.01704 -0.01728 5.05231 R18 5.27736 -0.00004 0.00000 -0.03135 -0.03144 5.24592 R19 2.03359 -0.00008 0.00000 -0.00069 -0.00067 2.03292 R20 2.02939 0.00014 0.00000 0.00087 0.00094 2.03034 R21 5.07001 0.00000 0.00000 -0.01460 -0.01481 5.05520 R22 3.81629 0.00011 0.00000 -0.00710 -0.00713 3.80916 R23 4.64863 -0.00005 0.00000 -0.01661 -0.01649 4.63214 R24 4.50797 0.00015 0.00000 0.01273 0.01278 4.52076 R25 4.64351 0.00004 0.00000 -0.00624 -0.00612 4.63739 R26 5.28171 -0.00003 0.00000 -0.03252 -0.03266 5.24905 R27 4.51234 0.00011 0.00000 0.00692 0.00699 4.51933 R28 2.02878 0.00042 0.00000 0.00326 0.00334 2.03211 R29 2.03288 0.00015 0.00000 0.00065 0.00075 2.03363 R30 2.62440 0.00032 0.00000 0.00076 0.00110 2.62550 R31 2.03326 -0.00011 0.00000 -0.00060 -0.00048 2.03278 R32 2.62588 -0.00015 0.00000 0.00080 0.00104 2.62692 R33 2.03387 -0.00011 0.00000 -0.00132 -0.00124 2.03262 R34 2.02946 0.00009 0.00000 0.00043 0.00052 2.02998 A1 1.98689 -0.00006 0.00000 -0.00168 -0.00166 1.98523 A2 2.07205 0.00010 0.00000 0.00841 0.00850 2.08055 A3 2.14869 0.00004 0.00000 -0.00869 -0.00926 2.13943 A4 1.45248 -0.00012 0.00000 -0.02361 -0.02339 1.42909 A5 1.13230 -0.00001 0.00000 0.01600 0.01616 1.14846 A6 2.07793 0.00001 0.00000 -0.00178 -0.00190 2.07603 A7 1.50566 -0.00012 0.00000 -0.02323 -0.02305 1.48261 A8 1.51108 -0.00002 0.00000 0.00831 0.00866 1.51975 A9 2.29185 0.00004 0.00000 -0.01001 -0.01018 2.28168 A10 2.36823 0.00005 0.00000 0.00199 0.00161 2.36984 A11 2.21789 0.00002 0.00000 0.00467 0.00410 2.22198 A12 1.65055 -0.00008 0.00000 -0.01462 -0.01457 1.63598 A13 0.71313 0.00004 0.00000 -0.00800 -0.00781 0.70532 A14 0.76089 0.00010 0.00000 0.00030 0.00032 0.76121 A15 0.85983 0.00016 0.00000 0.00097 0.00107 0.86090 A16 1.12719 0.00014 0.00000 -0.00424 -0.00410 1.12309 A17 0.85434 0.00008 0.00000 -0.00434 -0.00425 0.85009 A18 0.85865 0.00006 0.00000 -0.00863 -0.00848 0.85018 A19 2.06132 0.00003 0.00000 0.00076 0.00082 2.06214 A20 2.10474 -0.00008 0.00000 -0.00067 -0.00079 2.10395 A21 1.67411 -0.00006 0.00000 0.00782 0.00768 1.68178 A22 1.86755 -0.00005 0.00000 -0.00030 -0.00057 1.86698 A23 2.06271 0.00005 0.00000 -0.00042 -0.00038 2.06233 A24 1.90069 0.00003 0.00000 0.01038 0.01034 1.91103 A25 1.50457 -0.00004 0.00000 0.01163 0.01179 1.51636 A26 2.13889 0.00003 0.00000 -0.00195 -0.00200 2.13690 A27 1.92146 0.00000 0.00000 -0.01372 -0.01372 1.90774 A28 1.52879 -0.00002 0.00000 -0.01568 -0.01559 1.51320 A29 1.68506 0.00001 0.00000 -0.00743 -0.00758 1.67747 A30 1.86443 0.00012 0.00000 0.00379 0.00345 1.86788 A31 0.93571 0.00001 0.00000 -0.00032 -0.00024 0.93547 A32 1.03807 0.00002 0.00000 -0.00044 -0.00038 1.03769 A33 0.77187 0.00013 0.00000 -0.00019 -0.00013 0.77174 A34 1.03860 0.00009 0.00000 0.00211 0.00215 1.04075 A35 0.95717 0.00007 0.00000 0.00207 0.00209 0.95926 A36 0.76891 -0.00001 0.00000 0.00122 0.00128 0.77019 A37 2.07435 -0.00008 0.00000 0.00037 0.00035 2.07470 A38 2.07481 0.00014 0.00000 0.00025 0.00031 2.07512 A39 2.22703 -0.00001 0.00000 -0.00252 -0.00307 2.22396 A40 1.98698 -0.00003 0.00000 -0.00157 -0.00157 1.98542 A41 2.28549 -0.00003 0.00000 0.00428 0.00411 2.28961 A42 1.53287 -0.00001 0.00000 -0.01353 -0.01336 1.51951 A43 1.48126 -0.00001 0.00000 0.01378 0.01393 1.49518 A44 1.42112 -0.00003 0.00000 0.01833 0.01854 1.43966 A45 2.13618 -0.00003 0.00000 0.00865 0.00837 2.14454 A46 0.84903 -0.00005 0.00000 0.00419 0.00428 0.85331 A47 0.85912 -0.00001 0.00000 0.00024 0.00033 0.85945 A48 0.76142 -0.00002 0.00000 -0.00017 -0.00018 0.76124 A49 0.76090 0.00008 0.00000 0.00012 0.00013 0.76103 A50 0.86012 0.00017 0.00000 0.00052 0.00064 0.86076 A51 2.14716 0.00001 0.00000 -0.01253 -0.01304 2.13412 A52 1.50599 -0.00010 0.00000 -0.01901 -0.01883 1.48715 A53 0.85401 0.00012 0.00000 -0.00261 -0.00255 0.85146 A54 1.45096 -0.00013 0.00000 -0.02645 -0.02626 1.42470 A55 1.51096 -0.00002 0.00000 0.01192 0.01224 1.52320 A56 2.21864 0.00005 0.00000 0.00664 0.00611 2.22475 A57 2.29193 0.00008 0.00000 -0.00496 -0.00524 2.28670 A58 1.98639 -0.00007 0.00000 -0.00070 -0.00069 1.98569 A59 2.07112 0.00012 0.00000 0.00946 0.00956 2.08069 A60 2.07964 -0.00002 0.00000 -0.00517 -0.00526 2.07438 A61 0.93564 0.00003 0.00000 -0.00060 -0.00051 0.93513 A62 1.03740 0.00006 0.00000 0.00047 0.00055 1.03795 A63 1.68478 0.00004 0.00000 -0.00822 -0.00836 1.67642 A64 0.77173 0.00014 0.00000 -0.00082 -0.00075 0.77098 A65 1.03875 0.00009 0.00000 0.00082 0.00089 1.03964 A66 0.95693 0.00009 0.00000 0.00217 0.00223 0.95915 A67 1.50639 -0.00005 0.00000 0.01470 0.01482 1.52121 A68 1.86442 0.00012 0.00000 0.00173 0.00141 1.86583 A69 0.76830 0.00002 0.00000 0.00214 0.00220 0.77051 A70 2.14045 0.00003 0.00000 0.00142 0.00136 2.14181 A71 1.67339 -0.00003 0.00000 0.00735 0.00715 1.68053 A72 1.92280 0.00000 0.00000 -0.01092 -0.01093 1.91187 A73 1.86628 -0.00001 0.00000 0.00020 -0.00009 1.86619 A74 1.53043 -0.00003 0.00000 -0.01300 -0.01293 1.51750 A75 2.06219 0.00000 0.00000 0.00056 0.00067 2.06286 A76 2.10395 -0.00004 0.00000 -0.00052 -0.00072 2.10323 A77 2.06297 0.00004 0.00000 0.00010 0.00014 2.06311 A78 0.84983 -0.00007 0.00000 0.00242 0.00249 0.85232 A79 0.85852 0.00003 0.00000 0.00190 0.00200 0.86052 A80 2.28855 -0.00008 0.00000 -0.00132 -0.00158 2.28697 A81 0.76147 -0.00001 0.00000 -0.00033 -0.00033 0.76114 A82 2.22798 -0.00002 0.00000 -0.00302 -0.00350 2.22448 A83 1.53529 -0.00004 0.00000 -0.01843 -0.01825 1.51704 A84 1.41830 0.00002 0.00000 0.02215 0.02228 1.44058 A85 1.48443 -0.00006 0.00000 0.00789 0.00809 1.49252 A86 2.13298 0.00003 0.00000 0.01307 0.01282 2.14580 A87 2.07271 -0.00002 0.00000 0.00532 0.00530 2.07801 A88 2.07604 0.00007 0.00000 -0.00341 -0.00332 2.07272 A89 1.98706 -0.00002 0.00000 -0.00221 -0.00222 1.98484 D1 2.87764 0.00007 0.00000 -0.00955 -0.00950 2.86814 D2 -0.61855 0.00008 0.00000 -0.01062 -0.01069 -0.62924 D3 -1.37145 0.00005 0.00000 -0.02059 -0.02063 -1.39208 D4 -1.72098 0.00003 0.00000 -0.02813 -0.02809 -1.74907 D5 0.32472 0.00000 0.00000 -0.01801 -0.01805 0.30667 D6 3.11171 0.00001 0.00000 -0.01909 -0.01925 3.09247 D7 2.35881 -0.00002 0.00000 -0.02906 -0.02918 2.32963 D8 2.00928 -0.00004 0.00000 -0.03659 -0.03664 1.97264 D9 -1.58690 0.00000 0.00000 -0.03286 -0.03288 -1.61978 D10 1.20010 0.00001 0.00000 -0.03393 -0.03408 1.16602 D11 0.44720 -0.00002 0.00000 -0.04391 -0.04402 0.40319 D12 0.09767 -0.00004 0.00000 -0.05144 -0.05148 0.04619 D13 -2.29245 0.00000 0.00000 -0.00095 -0.00083 -2.29328 D14 0.49455 0.00002 0.00000 -0.00203 -0.00203 0.49252 D15 -0.25835 -0.00002 0.00000 -0.01200 -0.01197 -0.27032 D16 -0.60788 -0.00004 0.00000 -0.01954 -0.01943 -0.62731 D17 -2.55653 0.00004 0.00000 0.01312 0.01301 -2.54352 D18 -3.01274 0.00002 0.00000 0.01051 0.01039 -3.00235 D19 -2.18387 0.00009 0.00000 0.03642 0.03626 -2.14761 D20 -2.04364 0.00001 0.00000 -0.03348 -0.03351 -2.07715 D21 -2.49985 -0.00001 0.00000 -0.03610 -0.03613 -2.53597 D22 -1.67098 0.00006 0.00000 -0.01019 -0.01026 -1.68124 D23 -3.07060 -0.00001 0.00000 -0.03551 -0.03545 -3.10606 D24 2.75638 -0.00003 0.00000 -0.03812 -0.03807 2.71830 D25 -2.69794 0.00004 0.00000 -0.01221 -0.01220 -2.71014 D26 -2.05310 0.00010 0.00000 0.03372 0.03360 -2.01950 D27 -3.09160 0.00001 0.00000 -0.01394 -0.01377 -3.10537 D28 0.63995 -0.00003 0.00000 -0.01168 -0.01160 0.62835 D29 -1.14220 -0.00010 0.00000 -0.03679 -0.03671 -1.17891 D30 -0.30488 0.00002 0.00000 -0.01478 -0.01473 -0.31960 D31 -2.85652 -0.00002 0.00000 -0.01252 -0.01256 -2.86907 D32 1.64452 -0.00009 0.00000 -0.03763 -0.03767 1.60685 D33 -2.32175 -0.00004 0.00000 -0.02223 -0.02204 -2.34379 D34 1.40980 -0.00008 0.00000 -0.01996 -0.01987 1.38993 D35 -0.37235 -0.00015 0.00000 -0.04507 -0.04498 -0.41733 D36 -1.95937 -0.00002 0.00000 -0.03057 -0.03055 -1.98992 D37 1.77218 -0.00005 0.00000 -0.02831 -0.02838 1.74380 D38 -0.00997 -0.00013 0.00000 -0.05342 -0.05349 -0.06346 D39 2.46742 0.00000 0.00000 -0.00930 -0.00932 2.45810 D40 1.44043 0.00003 0.00000 -0.01045 -0.01040 1.43003 D41 1.95265 0.00008 0.00000 0.04029 0.04025 1.99290 D42 -1.67239 0.00007 0.00000 -0.00963 -0.00974 -1.68213 D43 -2.69938 0.00010 0.00000 -0.01079 -0.01083 -2.71020 D44 -2.18715 0.00015 0.00000 0.03996 0.03982 -2.14733 D45 -2.04492 -0.00001 0.00000 -0.03370 -0.03374 -2.07866 D46 -3.07191 0.00001 0.00000 -0.03486 -0.03483 -3.10674 D47 -2.55969 0.00007 0.00000 0.01589 0.01582 -2.54387 D48 -2.50117 -0.00003 0.00000 -0.03665 -0.03671 -2.53788 D49 2.75503 0.00000 0.00000 -0.03780 -0.03779 2.71723 D50 -3.01593 0.00005 0.00000 0.01294 0.01286 -3.00308 D51 -0.88089 -0.00006 0.00000 -0.03185 -0.03187 -0.91276 D52 2.41728 -0.00003 0.00000 -0.00023 -0.00023 2.41705 D53 -2.42061 -0.00002 0.00000 0.00226 0.00224 -2.41837 D54 3.11262 0.00008 0.00000 0.03358 0.03359 -3.13697 D55 1.72276 -0.00014 0.00000 -0.03526 -0.03518 1.68757 D56 -3.11513 -0.00013 0.00000 -0.03276 -0.03271 3.13534 D57 2.41810 -0.00003 0.00000 -0.00145 -0.00136 2.41674 D58 -3.11539 -0.00014 0.00000 -0.03266 -0.03267 3.13512 D59 -1.67010 -0.00013 0.00000 -0.03016 -0.03020 -1.70030 D60 -2.42005 -0.00003 0.00000 0.00115 0.00114 -2.41890 D61 2.71631 -0.00003 0.00000 -0.01115 -0.01112 2.70519 D62 1.68570 -0.00004 0.00000 -0.00855 -0.00844 1.67726 D63 2.12461 0.00009 0.00000 0.03646 0.03650 2.16111 D64 -1.42300 -0.00003 0.00000 -0.01129 -0.01133 -1.43433 D65 -2.45360 -0.00004 0.00000 -0.00870 -0.00865 -2.46226 D66 -2.01469 0.00009 0.00000 0.03632 0.03629 -1.97840 D67 3.12980 -0.00006 0.00000 -0.03380 -0.03377 3.09603 D68 2.09919 -0.00007 0.00000 -0.03120 -0.03109 2.06810 D69 2.53810 0.00006 0.00000 0.01382 0.01385 2.55195 D70 -2.69206 -0.00002 0.00000 -0.03753 -0.03750 -2.72956 D71 2.56052 -0.00003 0.00000 -0.03493 -0.03482 2.52569 D72 2.99943 0.00010 0.00000 0.01009 0.01012 3.00955 D73 2.53875 0.00003 0.00000 0.00956 0.00965 2.54840 D74 2.99968 0.00006 0.00000 0.00569 0.00577 3.00545 D75 2.12522 0.00006 0.00000 0.03272 0.03278 2.15800 D76 -2.01299 0.00004 0.00000 0.03311 0.03316 -1.97983 D77 3.12927 -0.00004 0.00000 -0.03352 -0.03356 3.09571 D78 -2.69299 -0.00002 0.00000 -0.03740 -0.03744 -2.73043 D79 2.71573 -0.00001 0.00000 -0.01037 -0.01043 2.70531 D80 -1.42247 -0.00003 0.00000 -0.00997 -0.01005 -1.43252 D81 2.09866 -0.00005 0.00000 -0.03116 -0.03109 2.06757 D82 2.55960 -0.00002 0.00000 -0.03504 -0.03497 2.52463 D83 1.68513 -0.00002 0.00000 -0.00801 -0.00796 1.67718 D84 -2.45307 -0.00004 0.00000 -0.00761 -0.00758 -2.46065 D85 -2.00363 -0.00008 0.00000 -0.02937 -0.02938 -2.03301 D86 -0.92465 0.00001 0.00000 0.02568 0.02563 -0.89902 D87 0.44635 0.00000 0.00000 -0.04351 -0.04368 0.40267 D88 0.09690 -0.00002 0.00000 -0.05061 -0.05070 0.04619 D89 -1.58922 0.00002 0.00000 -0.03543 -0.03549 -1.62471 D90 1.19891 0.00003 0.00000 -0.03496 -0.03516 1.16375 D91 -1.36980 0.00004 0.00000 -0.01850 -0.01856 -1.38836 D92 -1.71925 0.00002 0.00000 -0.02559 -0.02559 -1.74483 D93 2.87782 0.00006 0.00000 -0.01041 -0.01037 2.86745 D94 -0.61723 0.00007 0.00000 -0.00995 -0.01004 -0.62728 D95 2.36013 0.00000 0.00000 -0.02483 -0.02498 2.33515 D96 2.01068 -0.00002 0.00000 -0.03192 -0.03201 1.97867 D97 0.32456 0.00002 0.00000 -0.01675 -0.01679 0.30777 D98 3.11269 0.00003 0.00000 -0.01628 -0.01646 3.09623 D99 -0.37274 -0.00010 0.00000 -0.04274 -0.04262 -0.41536 D100 -2.32503 0.00001 0.00000 -0.01701 -0.01683 -2.34187 D101 1.40710 -0.00003 0.00000 -0.01574 -0.01567 1.39144 D102 -0.01079 -0.00008 0.00000 -0.05120 -0.05121 -0.06200 D103 -1.96308 0.00003 0.00000 -0.02547 -0.02542 -1.98850 D104 1.76905 -0.00001 0.00000 -0.02420 -0.02425 1.74480 D105 -1.14204 -0.00006 0.00000 -0.03329 -0.03316 -1.17520 D106 -3.09433 0.00005 0.00000 -0.00756 -0.00738 -3.10171 D107 0.63781 0.00001 0.00000 -0.00629 -0.00621 0.63160 D108 1.64593 -0.00007 0.00000 -0.03273 -0.03273 1.61321 D109 -0.30636 0.00004 0.00000 -0.00700 -0.00694 -0.31330 D110 -2.85741 0.00001 0.00000 -0.00573 -0.00577 -2.86318 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.070746 0.001800 NO RMS Displacement 0.013664 0.001200 NO Predicted change in Energy=-8.125723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226006 0.296199 -0.493365 2 1 0 -1.213850 -0.127404 -0.474476 3 1 0 -0.211199 1.351936 -0.700354 4 6 0 0.839937 -0.487611 -0.918499 5 1 0 1.760905 0.004949 -1.176782 6 6 0 0.883210 -1.843978 -0.618408 7 1 0 1.737213 -2.418292 -0.931670 8 1 0 -0.034254 -2.403005 -0.608344 9 6 0 0.046635 0.316737 1.510441 10 1 0 0.960066 0.884010 1.495712 11 1 0 -0.812521 0.885897 1.820291 12 6 0 0.095366 -1.039472 1.808157 13 1 0 -0.822260 -1.535314 2.071291 14 6 0 1.163125 -1.818528 1.377623 15 1 0 1.159146 -2.873140 1.589118 16 1 0 2.145742 -1.384785 1.361027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075004 0.000000 3 H 1.075939 1.801326 0.000000 4 C 1.389723 2.131887 2.129884 0.000000 5 H 2.121250 3.059398 2.435273 1.075876 0.000000 6 C 2.413784 2.713854 3.379100 1.389841 2.121476 7 H 3.378580 3.763770 4.250228 2.129039 2.435721 8 H 2.708448 2.566657 3.760234 2.128178 3.056790 9 C 2.022373 2.392902 2.454736 2.678816 3.202671 10 H 2.389291 3.103306 2.532493 2.779242 2.925118 11 H 2.458607 2.540433 2.632952 3.481108 4.047350 12 C 2.680355 2.785019 3.479288 2.879860 3.574171 13 H 3.207401 2.935385 4.048657 3.577629 4.426639 14 C 3.146800 3.455456 4.032195 2.673568 3.194901 15 H 4.037337 4.174757 4.997079 3.475743 4.036795 16 H 3.448139 4.029508 4.158619 2.776021 2.918893 6 7 8 9 10 6 C 0.000000 7 H 1.075774 0.000000 8 H 1.074408 1.800797 0.000000 9 C 3.146514 4.037617 3.448593 0.000000 10 H 3.452148 4.171491 4.027430 1.075347 0.000000 11 H 4.034226 4.999210 4.161832 1.076150 1.802060 12 C 2.675098 3.479003 2.777680 1.389357 2.131927 13 H 3.199748 4.043307 2.924771 2.121232 3.059592 14 C 2.015723 2.454002 2.391526 2.413203 2.712727 15 H 2.451222 2.625913 2.544420 3.379229 3.763580 16 H 2.392282 2.547841 3.109273 2.706244 2.563474 11 12 13 14 15 11 H 0.000000 12 C 2.128721 0.000000 13 H 2.434206 1.075703 0.000000 14 C 3.378320 1.390107 2.122061 0.000000 15 H 4.251032 2.131183 2.438901 1.075617 0.000000 16 H 3.757425 2.126783 3.055515 1.074218 1.800166 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 0.975950 -1.209512 0.255128 2 1 0 0.822144 -1.290424 1.315991 3 1 0 1.292949 -2.127504 -0.207957 4 6 0 1.412637 -0.002094 -0.276639 5 1 0 1.804590 -0.000875 -1.278577 6 6 0 0.977263 1.204269 0.258895 7 1 0 1.305672 2.122685 -0.194922 8 1 0 0.824462 1.276229 1.319944 9 6 0 -0.981121 -1.204380 -0.254617 10 1 0 -0.823206 -1.285266 -1.315226 11 1 0 -1.307165 -2.120430 0.206518 12 6 0 -1.413627 0.004480 0.276335 13 1 0 -1.810420 0.007461 1.276177 14 6 0 -0.970926 1.208799 -0.258483 15 1 0 -1.291275 2.130553 0.193952 16 1 0 -0.818809 1.278200 -1.319608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5871833 4.0350515 2.4706415 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 231.7203864789 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) = -231.619310194 A.U. after 11 cycles Convg = 0.5769D-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 0.000345439 -0.000468345 -0.000775652 2 1 0.000820626 -0.000227480 -0.000067491 3 1 -0.000065753 0.000027856 -0.000285077 4 6 -0.001412584 0.001117081 0.000357828 5 1 -0.000026603 0.000000881 0.000058448 6 6 0.000065321 -0.000244551 0.000623446 7 1 0.000168039 -0.000198193 -0.000003980 8 1 0.000007128 0.000137230 0.000046457 9 6 0.000299169 -0.000211432 0.000936587 10 1 -0.000534740 -0.000913292 0.000233908 11 1 0.000135948 0.000121870 -0.000038978 12 6 0.000138816 0.001038462 -0.000259683 13 1 -0.000139774 -0.000001042 -0.000193396 14 6 0.000229045 0.000044012 -0.000758036 15 1 -0.000130972 -0.000252114 0.000370576 16 1 0.000100895 0.000029056 -0.000244957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412584 RMS 0.000457218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000768671 RMS 0.000127758 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 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02774 0.00156 0.00414 0.00622 0.00726 Eigenvalues --- 0.00848 0.00863 0.00881 0.01006 0.01056 Eigenvalues --- 0.01093 0.01180 0.01364 0.01418 0.01537 Eigenvalues --- 0.01600 0.01753 0.01836 0.02213 0.02687 Eigenvalues --- 0.03251 0.03504 0.03738 0.04660 0.05549 Eigenvalues --- 0.05862 0.06006 0.07471 0.15385 0.20960 Eigenvalues --- 0.22625 0.24488 0.25723 0.26381 0.26664 Eigenvalues --- 0.28456 0.31385 0.31637 0.31714 0.32604 Eigenvalues --- 0.33264 0.40477 Eigenvectors required to have negative eigenvalues: R4 R22 R23 R25 R11 1 0.30806 -0.30021 -0.19655 -0.19462 0.17813 R5 R9 R6 R27 R24 1 0.17221 0.16968 0.16878 -0.13813 -0.13253 RFO step: Lambda0=1.786941613D-05 Lambda=-4.29292190D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288318 RMS(Int)= 0.00001599 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00001030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03146 -0.00049 0.00000 -0.00153 -0.00152 2.02994 R2 2.03323 -0.00005 0.00000 0.00011 0.00012 2.03335 R3 2.62620 -0.00077 0.00000 -0.00098 -0.00096 2.62524 R4 3.82173 0.00032 0.00000 -0.00407 -0.00408 3.81765 R5 4.51511 0.00007 0.00000 0.00534 0.00533 4.52044 R6 4.64609 0.00020 0.00000 -0.00302 -0.00303 4.64306 R7 5.06514 -0.00012 0.00000 -0.00689 -0.00689 5.05825 R8 6.06111 -0.00007 0.00000 -0.01455 -0.01456 6.04655 R9 4.52193 0.00007 0.00000 -0.00154 -0.00153 4.52040 R10 5.26292 -0.00029 0.00000 -0.01515 -0.01514 5.24779 R11 4.63878 0.00028 0.00000 0.00478 0.00478 4.64356 R12 2.03311 -0.00004 0.00000 -0.00005 -0.00005 2.03306 R13 2.62642 0.00030 0.00000 -0.00111 -0.00112 2.62530 R14 5.06223 -0.00016 0.00000 -0.00395 -0.00398 5.05825 R15 5.25201 -0.00027 0.00000 -0.00427 -0.00426 5.24775 R16 5.44215 -0.00018 0.00000 -0.00169 -0.00170 5.44045 R17 5.05231 0.00002 0.00000 0.00611 0.00611 5.05842 R18 5.24592 0.00007 0.00000 0.00147 0.00148 5.24740 R19 2.03292 0.00024 0.00000 0.00044 0.00044 2.03336 R20 2.03034 -0.00008 0.00000 -0.00035 -0.00035 2.02999 R21 5.05520 -0.00006 0.00000 0.00295 0.00295 5.05815 R22 3.80916 -0.00017 0.00000 0.00899 0.00899 3.81815 R23 4.63214 0.00007 0.00000 0.01151 0.01151 4.64365 R24 4.52076 -0.00011 0.00000 -0.00009 -0.00009 4.52066 R25 4.63739 -0.00005 0.00000 0.00588 0.00588 4.64327 R26 5.24905 -0.00003 0.00000 -0.00199 -0.00200 5.24705 R27 4.51933 -0.00009 0.00000 0.00130 0.00130 4.52063 R28 2.03211 -0.00067 0.00000 -0.00225 -0.00224 2.02987 R29 2.03363 -0.00014 0.00000 -0.00034 -0.00033 2.03330 R30 2.62550 -0.00043 0.00000 -0.00020 -0.00019 2.62531 R31 2.03278 0.00013 0.00000 0.00026 0.00027 2.03306 R32 2.62692 0.00019 0.00000 -0.00169 -0.00169 2.62523 R33 2.03262 0.00026 0.00000 0.00074 0.00074 2.03337 R34 2.02998 0.00006 0.00000 -0.00001 -0.00001 2.02997 A1 1.98523 0.00014 0.00000 0.00134 0.00134 1.98657 A2 2.08055 -0.00016 0.00000 -0.00595 -0.00594 2.07460 A3 2.13943 -0.00012 0.00000 0.00161 0.00154 2.14096 A4 1.42909 0.00013 0.00000 0.00657 0.00660 1.43568 A5 1.14846 -0.00005 0.00000 -0.00564 -0.00563 1.14283 A6 2.07603 -0.00002 0.00000 0.00083 0.00080 2.07683 A7 1.48261 0.00020 0.00000 0.01063 0.01064 1.49324 A8 1.51975 0.00003 0.00000 0.00048 0.00051 1.52026 A9 2.28168 -0.00006 0.00000 0.00631 0.00630 2.28798 A10 2.36984 -0.00005 0.00000 0.00378 0.00374 2.37359 A11 2.22198 -0.00001 0.00000 0.00050 0.00047 2.22245 A12 1.63598 0.00009 0.00000 0.00296 0.00296 1.63894 A13 0.70532 -0.00004 0.00000 0.00283 0.00284 0.70816 A14 0.76121 -0.00015 0.00000 -0.00042 -0.00042 0.76079 A15 0.86090 -0.00027 0.00000 -0.00167 -0.00167 0.85923 A16 1.12309 -0.00023 0.00000 0.00047 0.00047 1.12356 A17 0.85009 -0.00010 0.00000 0.00162 0.00163 0.85172 A18 0.85018 -0.00007 0.00000 0.00347 0.00348 0.85366 A19 2.06214 -0.00003 0.00000 0.00067 0.00067 2.06281 A20 2.10395 0.00007 0.00000 -0.00077 -0.00077 2.10318 A21 1.68178 0.00010 0.00000 -0.00236 -0.00237 1.67942 A22 1.86698 0.00011 0.00000 -0.00064 -0.00065 1.86633 A23 2.06233 -0.00004 0.00000 0.00050 0.00050 2.06282 A24 1.91103 -0.00003 0.00000 -0.00116 -0.00117 1.90987 A25 1.51636 0.00009 0.00000 -0.00089 -0.00087 1.51549 A26 2.13690 -0.00004 0.00000 0.00092 0.00092 2.13781 A27 1.90774 -0.00004 0.00000 0.00196 0.00196 1.90970 A28 1.51320 -0.00005 0.00000 0.00209 0.00209 1.51529 A29 1.67747 -0.00005 0.00000 0.00192 0.00193 1.67940 A30 1.86788 -0.00021 0.00000 -0.00155 -0.00156 1.86632 A31 0.93547 -0.00002 0.00000 -0.00056 -0.00056 0.93491 A32 1.03769 0.00000 0.00000 -0.00003 -0.00003 1.03766 A33 0.77174 -0.00021 0.00000 -0.00143 -0.00143 0.77031 A34 1.04075 -0.00016 0.00000 -0.00322 -0.00322 1.03753 A35 0.95926 -0.00011 0.00000 -0.00277 -0.00277 0.95648 A36 0.77019 0.00005 0.00000 0.00021 0.00021 0.77040 A37 2.07470 0.00012 0.00000 0.00244 0.00244 2.07714 A38 2.07512 -0.00013 0.00000 -0.00042 -0.00043 2.07469 A39 2.22396 0.00003 0.00000 -0.00170 -0.00171 2.22225 A40 1.98542 0.00000 0.00000 0.00118 0.00117 1.98659 A41 2.28961 0.00003 0.00000 -0.00205 -0.00204 2.28757 A42 1.51951 -0.00006 0.00000 0.00021 0.00021 1.51972 A43 1.49518 -0.00003 0.00000 -0.00222 -0.00222 1.49296 A44 1.43966 0.00004 0.00000 -0.00397 -0.00397 1.43568 A45 2.14454 0.00009 0.00000 -0.00369 -0.00370 2.14085 A46 0.85331 0.00010 0.00000 -0.00165 -0.00165 0.85166 A47 0.85945 0.00006 0.00000 -0.00016 -0.00016 0.85930 A48 0.76124 0.00006 0.00000 -0.00048 -0.00048 0.76075 A49 0.76103 -0.00010 0.00000 -0.00026 -0.00026 0.76078 A50 0.86076 -0.00028 0.00000 -0.00150 -0.00150 0.85926 A51 2.13412 -0.00001 0.00000 0.00697 0.00691 2.14103 A52 1.48715 0.00014 0.00000 0.00582 0.00584 1.49299 A53 0.85146 -0.00018 0.00000 0.00014 0.00014 0.85160 A54 1.42470 0.00018 0.00000 0.01102 0.01104 1.43573 A55 1.52320 0.00000 0.00000 -0.00320 -0.00317 1.52003 A56 2.22475 -0.00009 0.00000 -0.00237 -0.00239 2.22235 A57 2.28670 -0.00016 0.00000 0.00100 0.00098 2.28768 A58 1.98569 0.00014 0.00000 0.00086 0.00086 1.98655 A59 2.08069 -0.00021 0.00000 -0.00621 -0.00621 2.07447 A60 2.07438 0.00005 0.00000 0.00274 0.00273 2.07711 A61 0.93513 -0.00005 0.00000 -0.00023 -0.00022 0.93491 A62 1.03795 -0.00006 0.00000 -0.00031 -0.00031 1.03764 A63 1.67642 -0.00008 0.00000 0.00306 0.00307 1.67949 A64 0.77098 -0.00022 0.00000 -0.00065 -0.00065 0.77033 A65 1.03964 -0.00016 0.00000 -0.00207 -0.00208 1.03757 A66 0.95915 -0.00014 0.00000 -0.00266 -0.00266 0.95649 A67 1.52121 0.00005 0.00000 -0.00571 -0.00570 1.51551 A68 1.86583 -0.00019 0.00000 0.00062 0.00061 1.86644 A69 0.77051 0.00003 0.00000 -0.00008 -0.00008 0.77042 A70 2.14181 -0.00008 0.00000 -0.00395 -0.00396 2.13785 A71 1.68053 0.00009 0.00000 -0.00109 -0.00110 1.67944 A72 1.91187 -0.00008 0.00000 -0.00215 -0.00215 1.90972 A73 1.86619 0.00007 0.00000 0.00015 0.00014 1.86633 A74 1.51750 -0.00006 0.00000 -0.00223 -0.00222 1.51527 A75 2.06286 -0.00001 0.00000 -0.00006 -0.00006 2.06280 A76 2.10323 0.00004 0.00000 0.00006 0.00005 2.10328 A77 2.06311 -0.00004 0.00000 -0.00035 -0.00034 2.06277 A78 0.85232 0.00014 0.00000 -0.00063 -0.00063 0.85169 A79 0.86052 0.00002 0.00000 -0.00125 -0.00125 0.85927 A80 2.28697 0.00011 0.00000 0.00079 0.00079 2.28776 A81 0.76114 0.00004 0.00000 -0.00033 -0.00034 0.76080 A82 2.22448 0.00004 0.00000 -0.00228 -0.00228 2.22219 A83 1.51704 -0.00001 0.00000 0.00286 0.00286 1.51990 A84 1.44058 -0.00002 0.00000 -0.00490 -0.00490 1.43569 A85 1.49252 0.00006 0.00000 0.00063 0.00063 1.49315 A86 2.14580 0.00000 0.00000 -0.00491 -0.00491 2.14088 A87 2.07801 0.00002 0.00000 -0.00097 -0.00097 2.07704 A88 2.07272 -0.00002 0.00000 0.00204 0.00203 2.07474 A89 1.98484 -0.00001 0.00000 0.00172 0.00172 1.98656 D1 2.86814 -0.00004 0.00000 0.00246 0.00246 2.87061 D2 -0.62924 -0.00005 0.00000 0.00384 0.00384 -0.62541 D3 -1.39208 -0.00003 0.00000 0.00353 0.00353 -1.38854 D4 -1.74907 -0.00004 0.00000 0.00481 0.00482 -1.74425 D5 0.30667 0.00000 0.00000 0.00906 0.00906 0.31572 D6 3.09247 -0.00001 0.00000 0.01043 0.01043 3.10290 D7 2.32963 0.00001 0.00000 0.01013 0.01013 2.33976 D8 1.97264 0.00000 0.00000 0.01141 0.01141 1.98405 D9 -1.61978 -0.00001 0.00000 0.00704 0.00704 -1.61273 D10 1.16602 -0.00002 0.00000 0.00841 0.00842 1.17444 D11 0.40319 0.00000 0.00000 0.00811 0.00812 0.41130 D12 0.04619 -0.00001 0.00000 0.00939 0.00940 0.05559 D13 -2.29328 -0.00001 0.00000 -0.00118 -0.00118 -2.29446 D14 0.49252 -0.00002 0.00000 0.00020 0.00019 0.49271 D15 -0.27032 0.00000 0.00000 -0.00011 -0.00011 -0.27043 D16 -0.62731 -0.00001 0.00000 0.00118 0.00118 -0.62614 D17 -2.54352 -0.00009 0.00000 -0.00612 -0.00613 -2.54966 D18 -3.00235 -0.00009 0.00000 -0.00621 -0.00622 -3.00857 D19 -2.14761 -0.00009 0.00000 -0.00756 -0.00758 -2.15519 D20 -2.07715 -0.00007 0.00000 0.00593 0.00594 -2.07121 D21 -2.53597 -0.00008 0.00000 0.00585 0.00585 -2.53013 D22 -1.68124 -0.00008 0.00000 0.00450 0.00449 -1.67674 D23 -3.10606 -0.00005 0.00000 0.00645 0.00646 -3.09960 D24 2.71830 -0.00005 0.00000 0.00636 0.00637 2.72467 D25 -2.71014 -0.00005 0.00000 0.00501 0.00501 -2.70513 D26 -2.01950 -0.00012 0.00000 -0.00969 -0.00971 -2.02922 D27 -3.10537 -0.00004 0.00000 0.00281 0.00282 -3.10255 D28 0.62835 -0.00002 0.00000 -0.00336 -0.00336 0.62499 D29 -1.17891 0.00001 0.00000 0.00414 0.00413 -1.17478 D30 -0.31960 -0.00005 0.00000 0.00422 0.00423 -0.31538 D31 -2.86907 -0.00003 0.00000 -0.00195 -0.00195 -2.87102 D32 1.60685 0.00001 0.00000 0.00555 0.00554 1.61239 D33 -2.34379 0.00004 0.00000 0.00418 0.00418 -2.33960 D34 1.38993 0.00005 0.00000 -0.00200 -0.00199 1.38794 D35 -0.41733 0.00009 0.00000 0.00550 0.00550 -0.41183 D36 -1.98992 -0.00002 0.00000 0.00598 0.00597 -1.98394 D37 1.74380 0.00000 0.00000 -0.00019 -0.00020 1.74360 D38 -0.06346 0.00004 0.00000 0.00730 0.00729 -0.05617 D39 2.45810 0.00004 0.00000 0.00431 0.00431 2.46241 D40 1.43003 -0.00004 0.00000 0.00398 0.00398 1.43401 D41 1.99290 -0.00007 0.00000 -0.00916 -0.00916 1.98374 D42 -1.68213 -0.00004 0.00000 0.00540 0.00539 -1.67674 D43 -2.71020 -0.00012 0.00000 0.00507 0.00506 -2.70514 D44 -2.14733 -0.00016 0.00000 -0.00807 -0.00808 -2.15541 D45 -2.07866 0.00001 0.00000 0.00746 0.00746 -2.07121 D46 -3.10674 -0.00007 0.00000 0.00713 0.00713 -3.09961 D47 -2.54387 -0.00011 0.00000 -0.00602 -0.00601 -2.54988 D48 -2.53788 0.00000 0.00000 0.00780 0.00780 -2.53007 D49 2.71723 -0.00008 0.00000 0.00747 0.00747 2.72471 D50 -3.00308 -0.00011 0.00000 -0.00567 -0.00567 -3.00875 D51 -0.91276 0.00009 0.00000 0.00993 0.00993 -0.90283 D52 2.41705 0.00008 0.00000 0.00261 0.00261 2.41966 D53 -2.41837 0.00003 0.00000 -0.00126 -0.00126 -2.41963 D54 -3.13697 -0.00006 0.00000 -0.00441 -0.00440 -3.14138 D55 1.68757 0.00020 0.00000 0.00994 0.00995 1.69752 D56 3.13534 0.00015 0.00000 0.00608 0.00608 3.14142 D57 2.41674 0.00006 0.00000 0.00293 0.00294 2.41968 D58 3.13512 0.00016 0.00000 0.00634 0.00635 3.14146 D59 -1.70030 0.00011 0.00000 0.00248 0.00248 -1.69782 D60 -2.41890 0.00002 0.00000 -0.00067 -0.00066 -2.41957 D61 2.70519 -0.00001 0.00000 -0.00015 -0.00015 2.70504 D62 1.67726 0.00000 0.00000 -0.00061 -0.00060 1.67665 D63 2.16111 -0.00009 0.00000 -0.00541 -0.00541 2.15569 D64 -1.43433 0.00000 0.00000 0.00015 0.00015 -1.43418 D65 -2.46226 0.00001 0.00000 -0.00031 -0.00031 -2.46256 D66 -1.97840 -0.00009 0.00000 -0.00511 -0.00512 -1.98352 D67 3.09603 0.00001 0.00000 0.00308 0.00309 3.09912 D68 2.06810 0.00003 0.00000 0.00263 0.00264 2.07073 D69 2.55195 -0.00007 0.00000 -0.00218 -0.00218 2.54978 D70 -2.72956 -0.00006 0.00000 0.00438 0.00438 -2.72518 D71 2.52569 -0.00004 0.00000 0.00392 0.00392 2.52962 D72 3.00955 -0.00014 0.00000 -0.00088 -0.00089 3.00866 D73 2.54840 -0.00002 0.00000 0.00152 0.00152 2.54992 D74 3.00545 -0.00005 0.00000 0.00335 0.00335 3.00880 D75 2.15800 -0.00002 0.00000 -0.00213 -0.00214 2.15586 D76 -1.97983 -0.00001 0.00000 -0.00352 -0.00352 -1.98335 D77 3.09571 -0.00001 0.00000 0.00344 0.00344 3.09915 D78 -2.73043 -0.00004 0.00000 0.00527 0.00527 -2.72516 D79 2.70531 -0.00001 0.00000 -0.00021 -0.00022 2.70509 D80 -1.43252 0.00000 0.00000 -0.00160 -0.00160 -1.43412 D81 2.06757 -0.00003 0.00000 0.00324 0.00325 2.07083 D82 2.52463 -0.00006 0.00000 0.00508 0.00508 2.52971 D83 1.67718 -0.00003 0.00000 -0.00041 -0.00041 1.67677 D84 -2.46065 -0.00002 0.00000 -0.00179 -0.00179 -2.46244 D85 -2.03301 0.00008 0.00000 0.00348 0.00349 -2.02952 D86 -0.89902 0.00003 0.00000 -0.00375 -0.00375 -0.90276 D87 0.40267 -0.00006 0.00000 0.00851 0.00850 0.41117 D88 0.04619 -0.00006 0.00000 0.00923 0.00922 0.05541 D89 -1.62471 -0.00003 0.00000 0.01182 0.01181 -1.61290 D90 1.16375 -0.00005 0.00000 0.01064 0.01063 1.17438 D91 -1.38836 -0.00006 0.00000 -0.00020 -0.00021 -1.38856 D92 -1.74483 -0.00006 0.00000 0.00052 0.00052 -1.74432 D93 2.86745 -0.00003 0.00000 0.00311 0.00311 2.87056 D94 -0.62728 -0.00005 0.00000 0.00193 0.00192 -0.62535 D95 2.33515 -0.00009 0.00000 0.00434 0.00433 2.33948 D96 1.97867 -0.00009 0.00000 0.00506 0.00506 1.98373 D97 0.30777 -0.00005 0.00000 0.00765 0.00765 0.31542 D98 3.09623 -0.00007 0.00000 0.00647 0.00646 3.10269 D99 -0.41536 0.00001 0.00000 0.00353 0.00353 -0.41183 D100 -2.34187 -0.00003 0.00000 0.00214 0.00214 -2.33973 D101 1.39144 -0.00001 0.00000 -0.00348 -0.00349 1.38795 D102 -0.06200 -0.00002 0.00000 0.00584 0.00583 -0.05617 D103 -1.98850 -0.00007 0.00000 0.00445 0.00444 -1.98406 D104 1.74480 -0.00005 0.00000 -0.00117 -0.00118 1.74362 D105 -1.17520 -0.00007 0.00000 0.00040 0.00039 -1.17481 D106 -3.10171 -0.00011 0.00000 -0.00100 -0.00100 -3.10270 D107 0.63160 -0.00009 0.00000 -0.00662 -0.00662 0.62498 D108 1.61321 -0.00008 0.00000 -0.00073 -0.00073 1.61247 D109 -0.31330 -0.00013 0.00000 -0.00212 -0.00212 -0.31542 D110 -2.86318 -0.00011 0.00000 -0.00774 -0.00775 -2.87093 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.017992 0.001800 NO RMS Displacement 0.002883 0.001200 NO Predicted change in Energy=-1.261784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227533 0.294994 -0.491308 2 1 0 -1.210885 -0.136925 -0.472159 3 1 0 -0.220210 1.349747 -0.703965 4 6 0 0.839553 -0.485411 -0.918177 5 1 0 1.759391 0.009049 -1.176751 6 6 0 0.884602 -1.841728 -0.620866 7 1 0 1.739739 -2.416012 -0.931875 8 1 0 -0.032558 -2.400867 -0.609031 9 6 0 0.049041 0.317717 1.509757 10 1 0 0.966092 0.876926 1.498369 11 1 0 -0.806186 0.891796 1.820801 12 6 0 0.094393 -1.038586 1.807103 13 1 0 -0.825343 -1.533217 2.065704 14 6 0 1.161643 -1.818852 1.380399 15 1 0 1.154578 -2.873653 1.592870 16 1 0 2.144938 -1.386780 1.360889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074199 0.000000 3 H 1.076001 1.801490 0.000000 4 C 1.389217 2.127127 2.129974 0.000000 5 H 2.121194 3.056190 2.437174 1.075850 0.000000 6 C 2.412304 2.705464 3.378317 1.389251 2.121235 7 H 3.378434 3.756562 4.251386 2.130198 2.437472 8 H 2.705465 2.555899 3.756505 2.127233 3.056318 9 C 2.020215 2.392093 2.457264 2.676712 3.199672 10 H 2.392112 3.106462 2.545810 2.776989 2.922122 11 H 2.457002 2.545529 2.632020 3.479534 4.043111 12 C 2.676708 2.777009 3.479738 2.878961 3.573953 13 H 3.199695 2.922161 4.043357 3.573979 4.424133 14 C 3.146656 3.448150 4.036596 2.676800 3.199615 15 H 4.036626 4.165266 5.000260 3.479698 4.043088 16 H 3.447843 4.022904 4.164869 2.776804 2.921746 6 7 8 9 10 6 C 0.000000 7 H 1.076006 0.000000 8 H 1.074225 1.801526 0.000000 9 C 3.146573 4.036497 3.447698 0.000000 10 H 3.448025 4.165100 4.022731 1.074163 0.000000 11 H 4.036416 5.000055 4.164638 1.075977 1.801431 12 C 2.676658 3.479435 2.776622 1.389256 2.127055 13 H 3.199492 4.042828 2.921563 2.121222 3.056125 14 C 2.020479 2.457114 2.392215 2.412373 2.705434 15 H 2.457312 2.631765 2.545817 3.378456 3.756501 16 H 2.392233 2.545638 3.106517 2.705598 2.555963 11 12 13 14 15 11 H 0.000000 12 C 2.130165 0.000000 13 H 2.437424 1.075848 0.000000 14 C 3.378448 1.389213 2.121166 0.000000 15 H 4.251488 2.130108 2.437299 1.076011 0.000000 16 H 3.756669 2.127224 3.056269 1.074214 1.801504 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 0.977999 -1.205356 0.256610 2 1 0 0.824071 -1.277400 1.317279 3 1 0 1.302886 -2.124496 -0.198811 4 6 0 1.412483 0.001196 -0.277599 5 1 0 1.804495 0.001614 -1.279487 6 6 0 0.975989 1.206948 0.256867 7 1 0 1.298917 2.126888 -0.198343 8 1 0 0.821542 1.278498 1.317521 9 6 0 -0.975939 -1.207020 -0.256607 10 1 0 -0.821938 -1.278707 -1.317254 11 1 0 -1.298932 -2.126821 0.198771 12 6 0 -1.412439 -0.001143 0.277583 13 1 0 -1.804488 -0.001363 1.279454 14 6 0 -0.978090 1.205352 -0.256856 15 1 0 -1.302773 2.124665 0.198383 16 1 0 -0.823793 1.277255 -1.317497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909005 4.0339294 2.4717204 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 231.7645969004 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) = -231.619322431 A.U. after 11 cycles Convg = 0.2639D-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 -0.000038529 0.000042528 0.000004369 2 1 -0.000038650 0.000000024 0.000009927 3 1 -0.000016921 0.000002290 0.000027138 4 6 0.000095332 -0.000068245 -0.000015534 5 1 0.000005117 -0.000001973 0.000005160 6 6 0.000005198 0.000009382 -0.000034262 7 1 -0.000012689 0.000006169 -0.000003210 8 1 -0.000002588 -0.000014685 0.000000955 9 6 0.000007066 0.000011105 -0.000031722 10 1 0.000042654 0.000053987 -0.000012198 11 1 -0.000007005 0.000002208 0.000007325 12 6 -0.000055751 -0.000052675 0.000036210 13 1 -0.000007709 -0.000004552 -0.000009433 14 6 0.000001611 -0.000000098 0.000035362 15 1 0.000002577 0.000012614 -0.000013865 16 1 0.000020288 0.000001921 -0.000006224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095332 RMS 0.000027875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057814 RMS 0.000007954 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 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02873 0.00135 0.00420 0.00614 0.00724 Eigenvalues --- 0.00843 0.00850 0.00883 0.01008 0.01057 Eigenvalues --- 0.01099 0.01181 0.01395 0.01434 0.01548 Eigenvalues --- 0.01605 0.01756 0.01839 0.02227 0.02665 Eigenvalues --- 0.03251 0.03505 0.03744 0.04662 0.05554 Eigenvalues --- 0.05871 0.06023 0.07551 0.15423 0.20974 Eigenvalues --- 0.22637 0.24505 0.25747 0.26391 0.26674 Eigenvalues --- 0.28490 0.31379 0.31649 0.31714 0.32623 Eigenvalues --- 0.33267 0.40477 Eigenvectors required to have negative eigenvalues: R4 R22 R23 R25 R11 1 0.30854 -0.29882 -0.20031 -0.19499 0.17860 R5 R9 R6 R27 D6 1 0.17244 0.16925 0.16852 -0.13296 -0.13259 RFO step: Lambda0=2.752294087D-08 Lambda=-1.59783785D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019717 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02994 0.00002 0.00000 0.00009 0.00009 2.03003 R2 2.03335 0.00000 0.00000 -0.00006 -0.00006 2.03329 R3 2.62524 0.00006 0.00000 0.00012 0.00012 2.62536 R4 3.81765 -0.00001 0.00000 0.00057 0.00057 3.81822 R5 4.52044 0.00000 0.00000 0.00055 0.00055 4.52099 R6 4.64306 -0.00001 0.00000 0.00047 0.00047 4.64353 R7 5.05825 0.00001 0.00000 0.00007 0.00007 5.05831 R8 6.04655 0.00001 0.00000 -0.00070 -0.00070 6.04585 R9 4.52040 0.00000 0.00000 0.00051 0.00051 4.52091 R10 5.24779 0.00001 0.00000 -0.00047 -0.00047 5.24732 R11 4.64356 -0.00001 0.00000 -0.00041 -0.00041 4.64315 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.62530 -0.00001 0.00000 0.00001 0.00001 2.62531 R14 5.05825 0.00002 0.00000 0.00012 0.00012 5.05838 R15 5.24775 0.00002 0.00000 -0.00022 -0.00022 5.24753 R16 5.44045 0.00001 0.00000 0.00019 0.00019 5.44064 R17 5.05842 0.00000 0.00000 0.00000 0.00000 5.05842 R18 5.24740 0.00000 0.00000 0.00032 0.00032 5.24772 R19 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R20 2.02999 0.00001 0.00000 0.00002 0.00002 2.03002 R21 5.05815 0.00001 0.00000 0.00045 0.00045 5.05860 R22 3.81815 0.00000 0.00000 0.00002 0.00002 3.81817 R23 4.64365 0.00000 0.00000 -0.00038 -0.00038 4.64327 R24 4.52066 0.00001 0.00000 0.00008 0.00008 4.52074 R25 4.64327 0.00000 0.00000 0.00027 0.00027 4.64355 R26 5.24705 0.00001 0.00000 0.00088 0.00088 5.24794 R27 4.52063 0.00000 0.00000 0.00015 0.00015 4.52078 R28 2.02987 0.00004 0.00000 0.00017 0.00017 2.03005 R29 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R30 2.62531 0.00002 0.00000 -0.00001 -0.00001 2.62530 R31 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R32 2.62523 0.00001 0.00000 0.00015 0.00015 2.62538 R33 2.03337 -0.00001 0.00000 -0.00004 -0.00004 2.03333 R34 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 A1 1.98657 -0.00001 0.00000 -0.00011 -0.00011 1.98646 A2 2.07460 0.00000 0.00000 0.00013 0.00013 2.07474 A3 2.14096 0.00001 0.00000 -0.00002 -0.00002 2.14094 A4 1.43568 0.00000 0.00000 0.00012 0.00012 1.43580 A5 1.14283 0.00000 0.00000 -0.00038 -0.00038 1.14246 A6 2.07683 0.00001 0.00000 0.00041 0.00041 2.07724 A7 1.49324 -0.00001 0.00000 -0.00031 -0.00031 1.49293 A8 1.52026 -0.00001 0.00000 -0.00069 -0.00069 1.51957 A9 2.28798 0.00000 0.00000 -0.00050 -0.00050 2.28748 A10 2.37359 0.00000 0.00000 -0.00064 -0.00064 2.37295 A11 2.22245 0.00000 0.00000 -0.00026 -0.00026 2.22219 A12 1.63894 -0.00001 0.00000 0.00015 0.00015 1.63909 A13 0.70816 0.00000 0.00000 0.00018 0.00018 0.70833 A14 0.76079 0.00001 0.00000 -0.00006 -0.00006 0.76073 A15 0.85923 0.00002 0.00000 0.00007 0.00008 0.85930 A16 1.12356 0.00002 0.00000 0.00020 0.00020 1.12376 A17 0.85172 0.00001 0.00000 -0.00007 -0.00007 0.85165 A18 0.85366 0.00001 0.00000 0.00006 0.00006 0.85372 A19 2.06281 0.00000 0.00000 0.00003 0.00003 2.06284 A20 2.10318 0.00000 0.00000 -0.00005 -0.00005 2.10314 A21 1.67942 0.00000 0.00000 -0.00003 -0.00003 1.67939 A22 1.86633 0.00000 0.00000 0.00008 0.00008 1.86641 A23 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A24 1.90987 0.00000 0.00000 -0.00037 -0.00037 1.90950 A25 1.51549 -0.00001 0.00000 -0.00041 -0.00041 1.51507 A26 2.13781 0.00000 0.00000 -0.00020 -0.00020 2.13762 A27 1.90970 0.00000 0.00000 -0.00006 -0.00006 1.90964 A28 1.51529 0.00000 0.00000 -0.00006 -0.00006 1.51523 A29 1.67940 0.00000 0.00000 0.00009 0.00009 1.67949 A30 1.86632 0.00001 0.00000 0.00010 0.00010 1.86642 A31 0.93491 0.00000 0.00000 -0.00004 -0.00004 0.93487 A32 1.03766 0.00001 0.00000 -0.00008 -0.00008 1.03758 A33 0.77031 0.00001 0.00000 0.00011 0.00011 0.77041 A34 1.03753 0.00001 0.00000 0.00007 0.00007 1.03760 A35 0.95648 0.00001 0.00000 0.00001 0.00001 0.95650 A36 0.77040 0.00000 0.00000 0.00001 0.00001 0.77040 A37 2.07714 -0.00001 0.00000 -0.00012 -0.00012 2.07702 A38 2.07469 0.00001 0.00000 0.00007 0.00007 2.07476 A39 2.22225 0.00000 0.00000 0.00003 0.00003 2.22228 A40 1.98659 0.00000 0.00000 -0.00008 -0.00008 1.98651 A41 2.28757 0.00000 0.00000 0.00012 0.00012 2.28768 A42 1.51972 0.00000 0.00000 0.00024 0.00024 1.51996 A43 1.49296 0.00000 0.00000 0.00001 0.00001 1.49297 A44 1.43568 0.00000 0.00000 -0.00008 -0.00008 1.43560 A45 2.14085 0.00000 0.00000 0.00005 0.00005 2.14090 A46 0.85166 0.00000 0.00000 0.00001 0.00001 0.85166 A47 0.85930 0.00000 0.00000 -0.00001 -0.00001 0.85929 A48 0.76075 0.00000 0.00000 0.00003 0.00003 0.76078 A49 0.76078 0.00001 0.00000 -0.00002 -0.00003 0.76075 A50 0.85926 0.00002 0.00000 0.00003 0.00003 0.85929 A51 2.14103 0.00000 0.00000 -0.00005 -0.00005 2.14098 A52 1.49299 -0.00001 0.00000 0.00011 0.00011 1.49310 A53 0.85160 0.00001 0.00000 0.00014 0.00014 0.85174 A54 1.43573 -0.00001 0.00000 0.00011 0.00011 1.43584 A55 1.52003 0.00000 0.00000 -0.00028 -0.00028 1.51974 A56 2.22235 0.00001 0.00000 -0.00012 -0.00012 2.22223 A57 2.28768 0.00001 0.00000 0.00001 0.00001 2.28769 A58 1.98655 -0.00001 0.00000 -0.00006 -0.00006 1.98650 A59 2.07447 0.00001 0.00000 0.00034 0.00034 2.07481 A60 2.07711 0.00000 0.00000 -0.00011 -0.00011 2.07700 A61 0.93491 0.00001 0.00000 -0.00004 -0.00004 0.93487 A62 1.03764 0.00001 0.00000 -0.00007 -0.00007 1.03757 A63 1.67949 0.00000 0.00000 -0.00006 -0.00006 1.67943 A64 0.77033 0.00001 0.00000 0.00008 0.00008 0.77042 A65 1.03757 0.00001 0.00000 0.00002 0.00002 1.03759 A66 0.95649 0.00001 0.00000 -0.00001 -0.00001 0.95648 A67 1.51551 -0.00001 0.00000 -0.00051 -0.00051 1.51499 A68 1.86644 0.00001 0.00000 -0.00009 -0.00009 1.86635 A69 0.77042 0.00000 0.00000 -0.00005 -0.00005 0.77037 A70 2.13785 0.00000 0.00000 -0.00031 -0.00031 2.13754 A71 1.67944 0.00000 0.00000 -0.00004 -0.00004 1.67940 A72 1.90972 0.00000 0.00000 -0.00012 -0.00012 1.90960 A73 1.86633 0.00000 0.00000 0.00009 0.00009 1.86642 A74 1.51527 0.00000 0.00000 -0.00007 -0.00007 1.51520 A75 2.06280 0.00000 0.00000 0.00001 0.00001 2.06281 A76 2.10328 0.00000 0.00000 -0.00019 -0.00019 2.10309 A77 2.06277 0.00000 0.00000 0.00009 0.00009 2.06286 A78 0.85169 -0.00001 0.00000 -0.00005 -0.00005 0.85164 A79 0.85927 0.00000 0.00000 0.00002 0.00002 0.85929 A80 2.28776 0.00000 0.00000 -0.00023 -0.00023 2.28753 A81 0.76080 0.00000 0.00000 -0.00006 -0.00006 0.76074 A82 2.22219 0.00000 0.00000 0.00012 0.00012 2.22231 A83 1.51990 0.00000 0.00000 -0.00007 -0.00007 1.51983 A84 1.43569 0.00000 0.00000 -0.00010 -0.00010 1.43559 A85 1.49315 0.00000 0.00000 -0.00032 -0.00032 1.49283 A86 2.14088 0.00000 0.00000 -0.00003 -0.00003 2.14085 A87 2.07704 0.00000 0.00000 0.00002 0.00002 2.07706 A88 2.07474 0.00001 0.00000 0.00002 0.00002 2.07477 A89 1.98656 0.00000 0.00000 -0.00003 -0.00003 1.98653 D1 2.87061 0.00001 0.00000 0.00059 0.00059 2.87119 D2 -0.62541 0.00001 0.00000 0.00053 0.00053 -0.62488 D3 -1.38854 0.00001 0.00000 0.00051 0.00051 -1.38803 D4 -1.74425 0.00000 0.00000 0.00058 0.00058 -1.74368 D5 0.31572 0.00000 0.00000 -0.00018 -0.00018 0.31555 D6 3.10290 0.00000 0.00000 -0.00024 -0.00024 3.10266 D7 2.33976 0.00000 0.00000 -0.00025 -0.00025 2.33951 D8 1.98405 0.00000 0.00000 -0.00019 -0.00019 1.98386 D9 -1.61273 0.00000 0.00000 0.00069 0.00069 -1.61205 D10 1.17444 0.00000 0.00000 0.00063 0.00062 1.17506 D11 0.41130 0.00000 0.00000 0.00061 0.00061 0.41191 D12 0.05559 0.00000 0.00000 0.00068 0.00068 0.05627 D13 -2.29446 0.00000 0.00000 0.00021 0.00021 -2.29425 D14 0.49271 0.00000 0.00000 0.00015 0.00015 0.49286 D15 -0.27043 0.00000 0.00000 0.00013 0.00013 -0.27029 D16 -0.62614 0.00000 0.00000 0.00020 0.00020 -0.62594 D17 -2.54966 0.00000 0.00000 -0.00045 -0.00045 -2.55011 D18 -3.00857 0.00000 0.00000 -0.00041 -0.00041 -3.00898 D19 -2.15519 0.00000 0.00000 -0.00072 -0.00072 -2.15591 D20 -2.07121 0.00001 0.00000 0.00043 0.00043 -2.07079 D21 -2.53013 0.00001 0.00000 0.00047 0.00047 -2.52966 D22 -1.67674 0.00001 0.00000 0.00016 0.00016 -1.67658 D23 -3.09960 0.00001 0.00000 0.00052 0.00052 -3.09908 D24 2.72467 0.00001 0.00000 0.00056 0.00056 2.72524 D25 -2.70513 0.00001 0.00000 0.00026 0.00026 -2.70487 D26 -2.02922 0.00000 0.00000 -0.00040 -0.00040 -2.02962 D27 -3.10255 0.00000 0.00000 -0.00016 -0.00016 -3.10271 D28 0.62499 0.00000 0.00000 0.00008 0.00008 0.62508 D29 -1.17478 0.00000 0.00000 0.00011 0.00011 -1.17466 D30 -0.31538 0.00000 0.00000 -0.00022 -0.00022 -0.31560 D31 -2.87102 0.00000 0.00000 0.00003 0.00003 -2.87099 D32 1.61239 0.00000 0.00000 0.00006 0.00006 1.61245 D33 -2.33960 0.00000 0.00000 0.00016 0.00016 -2.33944 D34 1.38794 -0.00001 0.00000 0.00041 0.00041 1.38835 D35 -0.41183 -0.00001 0.00000 0.00044 0.00044 -0.41140 D36 -1.98394 0.00000 0.00000 0.00022 0.00022 -1.98373 D37 1.74360 0.00000 0.00000 0.00046 0.00046 1.74406 D38 -0.05617 0.00000 0.00000 0.00049 0.00049 -0.05568 D39 2.46241 0.00000 0.00000 0.00028 0.00028 2.46269 D40 1.43401 0.00001 0.00000 0.00039 0.00039 1.43440 D41 1.98374 0.00000 0.00000 -0.00018 -0.00018 1.98356 D42 -1.67674 0.00000 0.00000 0.00019 0.00019 -1.67655 D43 -2.70514 0.00001 0.00000 0.00030 0.00030 -2.70484 D44 -2.15541 0.00001 0.00000 -0.00027 -0.00027 -2.15568 D45 -2.07121 0.00000 0.00000 0.00045 0.00045 -2.07076 D46 -3.09961 0.00001 0.00000 0.00056 0.00056 -3.09905 D47 -2.54988 0.00000 0.00000 -0.00001 -0.00001 -2.54989 D48 -2.53007 0.00000 0.00000 0.00042 0.00042 -2.52965 D49 2.72471 0.00001 0.00000 0.00054 0.00054 2.72525 D50 -3.00875 0.00000 0.00000 -0.00003 -0.00003 -3.00878 D51 -0.90283 0.00000 0.00000 0.00015 0.00015 -0.90268 D52 2.41966 0.00000 0.00000 0.00000 0.00000 2.41966 D53 -2.41963 0.00000 0.00000 -0.00004 -0.00004 -2.41966 D54 -3.14138 0.00000 0.00000 -0.00044 -0.00044 3.14137 D55 1.69752 -0.00001 0.00000 0.00039 0.00039 1.69792 D56 3.14142 -0.00001 0.00000 0.00035 0.00035 -3.14141 D57 2.41968 0.00000 0.00000 -0.00005 -0.00005 2.41963 D58 3.14146 -0.00001 0.00000 0.00031 0.00031 -3.14141 D59 -1.69782 0.00000 0.00000 0.00027 0.00027 -1.69755 D60 -2.41957 0.00000 0.00000 -0.00013 -0.00013 -2.41970 D61 2.70504 0.00000 0.00000 -0.00005 -0.00005 2.70499 D62 1.67665 0.00000 0.00000 0.00002 0.00002 1.67667 D63 2.15569 0.00000 0.00000 -0.00035 -0.00035 2.15535 D64 -1.43418 0.00000 0.00000 -0.00005 -0.00005 -1.43423 D65 -2.46256 0.00000 0.00000 0.00002 0.00002 -2.46255 D66 -1.98352 0.00000 0.00000 -0.00035 -0.00035 -1.98387 D67 3.09912 0.00000 0.00000 0.00038 0.00038 3.09950 D68 2.07073 0.00000 0.00000 0.00045 0.00045 2.07118 D69 2.54978 0.00000 0.00000 0.00008 0.00008 2.54986 D70 -2.72518 0.00000 0.00000 0.00040 0.00040 -2.72478 D71 2.52962 0.00000 0.00000 0.00046 0.00046 2.53008 D72 3.00866 0.00000 0.00000 0.00010 0.00010 3.00876 D73 2.54992 0.00000 0.00000 -0.00011 -0.00011 2.54981 D74 3.00880 0.00000 0.00000 -0.00007 -0.00007 3.00873 D75 2.15586 0.00000 0.00000 -0.00058 -0.00058 2.15528 D76 -1.98335 0.00000 0.00000 -0.00063 -0.00063 -1.98398 D77 3.09915 0.00000 0.00000 0.00036 0.00036 3.09951 D78 -2.72516 0.00000 0.00000 0.00040 0.00040 -2.72476 D79 2.70509 0.00000 0.00000 -0.00012 -0.00012 2.70497 D80 -1.43412 0.00000 0.00000 -0.00017 -0.00017 -1.43428 D81 2.07083 0.00000 0.00000 0.00032 0.00032 2.07114 D82 2.52971 0.00000 0.00000 0.00036 0.00036 2.53006 D83 1.67677 0.00000 0.00000 -0.00016 -0.00016 1.67661 D84 -2.46244 0.00000 0.00000 -0.00021 -0.00021 -2.46265 D85 -2.02952 0.00000 0.00000 0.00029 0.00029 -2.02923 D86 -0.90276 0.00000 0.00000 -0.00017 -0.00017 -0.90293 D87 0.41117 0.00001 0.00000 0.00085 0.00085 0.41202 D88 0.05541 0.00001 0.00000 0.00099 0.00099 0.05640 D89 -1.61290 0.00001 0.00000 0.00102 0.00102 -1.61188 D90 1.17438 0.00001 0.00000 0.00075 0.00075 1.17513 D91 -1.38856 0.00001 0.00000 0.00048 0.00048 -1.38808 D92 -1.74432 0.00001 0.00000 0.00061 0.00061 -1.74370 D93 2.87056 0.00001 0.00000 0.00064 0.00064 2.87120 D94 -0.62535 0.00001 0.00000 0.00038 0.00038 -0.62497 D95 2.33948 0.00001 0.00000 0.00020 0.00020 2.33968 D96 1.98373 0.00001 0.00000 0.00033 0.00033 1.98405 D97 0.31542 0.00000 0.00000 0.00036 0.00036 0.31577 D98 3.10269 0.00000 0.00000 0.00009 0.00009 3.10278 D99 -0.41183 0.00000 0.00000 0.00042 0.00042 -0.41141 D100 -2.33973 0.00000 0.00000 0.00040 0.00040 -2.33932 D101 1.38795 0.00000 0.00000 0.00038 0.00038 1.38834 D102 -0.05617 0.00000 0.00000 0.00048 0.00048 -0.05569 D103 -1.98406 0.00000 0.00000 0.00046 0.00046 -1.98360 D104 1.74362 0.00000 0.00000 0.00044 0.00044 1.74406 D105 -1.17481 0.00000 0.00000 0.00013 0.00013 -1.17468 D106 -3.10270 0.00000 0.00000 0.00011 0.00011 -3.10259 D107 0.62498 0.00000 0.00000 0.00009 0.00009 0.62507 D108 1.61247 0.00000 0.00000 -0.00015 -0.00015 1.61232 D109 -0.31542 0.00000 0.00000 -0.00017 -0.00017 -0.31559 D110 -2.87093 0.00000 0.00000 -0.00019 -0.00019 -2.87112 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001200 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-6.612629D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,9) 2.0202 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3921 -DE/DX = 0.0 ! ! R6 R(1,11) 2.457 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(1,13) 3.1997 -DE/DX = 0.0 ! ! R9 R(2,9) 2.3921 -DE/DX = 0.0 ! ! R10 R(2,12) 2.777 -DE/DX = 0.0 ! ! R11 R(3,9) 2.4573 -DE/DX = 0.0 ! ! R12 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(4,9) 2.6767 -DE/DX = 0.0 ! ! R15 R(4,10) 2.777 -DE/DX = 0.0 ! ! R16 R(4,12) 2.879 -DE/DX = 0.0 ! ! R17 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R18 R(4,16) 2.7768 -DE/DX = 0.0 ! ! R19 R(6,7) 1.076 -DE/DX = 0.0 ! ! R20 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R21 R(6,12) 2.6767 -DE/DX = 0.0 ! ! R22 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R23 R(6,15) 2.4573 -DE/DX = 0.0 ! ! R24 R(6,16) 2.3922 -DE/DX = 0.0 ! ! R25 R(7,14) 2.4571 -DE/DX = 0.0 ! ! R26 R(8,12) 2.7766 -DE/DX = 0.0 ! ! R27 R(8,14) 2.3922 -DE/DX = 0.0 ! ! R28 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,11) 1.076 -DE/DX = 0.0 ! ! R30 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R31 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R32 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R33 R(14,15) 1.076 -DE/DX = 0.0 ! ! R34 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8221 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8659 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6682 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2586 -DE/DX = 0.0 ! ! A5 A(2,1,13) 65.4796 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.9934 -DE/DX = 0.0 ! ! A7 A(3,1,10) 85.5565 -DE/DX = 0.0 ! ! A8 A(3,1,11) 87.1044 -DE/DX = 0.0 ! ! A9 A(3,1,12) 131.0916 -DE/DX = 0.0 ! ! A10 A(3,1,13) 135.9966 -DE/DX = 0.0 ! ! A11 A(4,1,11) 127.3372 -DE/DX = 0.0 ! ! A12 A(4,1,13) 93.9045 -DE/DX = 0.0 ! ! A13 A(9,1,13) 40.5744 -DE/DX = 0.0 ! ! A14 A(10,1,11) 43.5903 -DE/DX = 0.0 ! ! A15 A(10,1,12) 49.23 -DE/DX = 0.0 ! ! A16 A(10,1,13) 64.3753 -DE/DX = 0.0 ! ! A17 A(11,1,12) 48.7997 -DE/DX = 0.0 ! ! A18 A(11,1,13) 48.9109 -DE/DX = 0.0 ! ! A19 A(1,4,5) 118.1902 -DE/DX = 0.0 ! ! A20 A(1,4,6) 120.5035 -DE/DX = 0.0 ! ! A21 A(1,4,14) 96.2235 -DE/DX = 0.0 ! ! A22 A(1,4,16) 106.9329 -DE/DX = 0.0 ! ! A23 A(5,4,6) 118.1911 -DE/DX = 0.0 ! ! A24 A(5,4,9) 109.4272 -DE/DX = 0.0 ! ! A25 A(5,4,10) 86.831 -DE/DX = 0.0 ! ! A26 A(5,4,12) 122.4877 -DE/DX = 0.0 ! ! A27 A(5,4,14) 109.4178 -DE/DX = 0.0 ! ! A28 A(5,4,16) 86.8195 -DE/DX = 0.0 ! ! A29 A(6,4,9) 96.2224 -DE/DX = 0.0 ! ! A30 A(6,4,10) 106.9323 -DE/DX = 0.0 ! ! A31 A(9,4,14) 53.5663 -DE/DX = 0.0 ! ! A32 A(9,4,16) 59.4534 -DE/DX = 0.0 ! ! A33 A(10,4,12) 44.1355 -DE/DX = 0.0 ! ! A34 A(10,4,14) 59.4461 -DE/DX = 0.0 ! ! A35 A(10,4,16) 54.8025 -DE/DX = 0.0 ! ! A36 A(12,4,16) 44.1405 -DE/DX = 0.0 ! ! A37 A(4,6,7) 119.0111 -DE/DX = 0.0 ! ! A38 A(4,6,8) 118.8709 -DE/DX = 0.0 ! ! A39 A(4,6,15) 127.3256 -DE/DX = 0.0 ! ! A40 A(7,6,8) 113.8231 -DE/DX = 0.0 ! ! A41 A(7,6,12) 131.0679 -DE/DX = 0.0 ! ! A42 A(7,6,15) 87.0735 -DE/DX = 0.0 ! ! A43 A(7,6,16) 85.5405 -DE/DX = 0.0 ! ! A44 A(8,6,15) 82.2585 -DE/DX = 0.0 ! ! A45 A(8,6,16) 122.6615 -DE/DX = 0.0 ! ! A46 A(12,6,15) 48.7964 -DE/DX = 0.0 ! ! A47 A(12,6,16) 49.234 -DE/DX = 0.0 ! ! A48 A(15,6,16) 43.5879 -DE/DX = 0.0 ! ! A49 A(2,9,3) 43.5893 -DE/DX = 0.0 ! ! A50 A(2,9,4) 49.2319 -DE/DX = 0.0 ! ! A51 A(2,9,10) 122.6719 -DE/DX = 0.0 ! ! A52 A(2,9,11) 85.542 -DE/DX = 0.0 ! ! A53 A(3,9,4) 48.7929 -DE/DX = 0.0 ! ! A54 A(3,9,10) 82.2615 -DE/DX = 0.0 ! ! A55 A(3,9,11) 87.0912 -DE/DX = 0.0 ! ! A56 A(3,9,12) 127.3315 -DE/DX = 0.0 ! ! A57 A(4,9,11) 131.0743 -DE/DX = 0.0 ! ! A58 A(10,9,11) 113.8212 -DE/DX = 0.0 ! ! A59 A(10,9,12) 118.8586 -DE/DX = 0.0 ! ! A60 A(11,9,12) 119.0099 -DE/DX = 0.0 ! ! A61 A(1,12,6) 53.5662 -DE/DX = 0.0 ! ! A62 A(1,12,8) 59.4526 -DE/DX = 0.0 ! ! A63 A(1,12,14) 96.2277 -DE/DX = 0.0 ! ! A64 A(2,12,4) 44.1369 -DE/DX = 0.0 ! ! A65 A(2,12,6) 59.4482 -DE/DX = 0.0 ! ! A66 A(2,12,8) 54.8028 -DE/DX = 0.0 ! ! A67 A(2,12,13) 86.8321 -DE/DX = 0.0 ! ! A68 A(2,12,14) 106.9394 -DE/DX = 0.0 ! ! A69 A(4,12,8) 44.1421 -DE/DX = 0.0 ! ! A70 A(4,12,13) 122.4899 -DE/DX = 0.0 ! ! A71 A(6,12,9) 96.2247 -DE/DX = 0.0 ! ! A72 A(6,12,13) 109.4187 -DE/DX = 0.0 ! ! A73 A(8,12,9) 106.9328 -DE/DX = 0.0 ! ! A74 A(8,12,13) 86.8188 -DE/DX = 0.0 ! ! A75 A(9,12,13) 118.1898 -DE/DX = 0.0 ! ! A76 A(9,12,14) 120.5091 -DE/DX = 0.0 ! ! A77 A(13,12,14) 118.1881 -DE/DX = 0.0 ! ! A78 A(4,14,7) 48.7985 -DE/DX = 0.0 ! ! A79 A(4,14,8) 49.2325 -DE/DX = 0.0 ! ! A80 A(4,14,15) 131.079 -DE/DX = 0.0 ! ! A81 A(7,14,8) 43.5907 -DE/DX = 0.0 ! ! A82 A(7,14,12) 127.3223 -DE/DX = 0.0 ! ! A83 A(7,14,15) 87.0837 -DE/DX = 0.0 ! ! A84 A(7,14,16) 82.2587 -DE/DX = 0.0 ! ! A85 A(8,14,15) 85.5515 -DE/DX = 0.0 ! ! A86 A(8,14,16) 122.6636 -DE/DX = 0.0 ! ! A87 A(12,14,15) 119.0055 -DE/DX = 0.0 ! ! A88 A(12,14,16) 118.8741 -DE/DX = 0.0 ! ! A89 A(15,14,16) 113.8215 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4736 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8332 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -79.5578 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -99.9383 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.0896 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7828 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 134.0583 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 113.6778 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -92.4029 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 67.2904 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) 23.5658 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) 3.1853 -DE/DX = 0.0 ! ! D13 D(13,1,4,5) -131.4631 -DE/DX = 0.0 ! ! D14 D(13,1,4,6) 28.2301 -DE/DX = 0.0 ! ! D15 D(13,1,4,14) -15.4944 -DE/DX = 0.0 ! ! D16 D(13,1,4,16) -35.8749 -DE/DX = 0.0 ! ! D17 D(3,1,12,6) -146.0846 -DE/DX = 0.0 ! ! D18 D(3,1,12,8) -172.3783 -DE/DX = 0.0 ! ! D19 D(3,1,12,14) -123.4832 -DE/DX = 0.0 ! ! D20 D(10,1,12,6) -118.6718 -DE/DX = 0.0 ! ! D21 D(10,1,12,8) -144.9655 -DE/DX = 0.0 ! ! D22 D(10,1,12,14) -96.0704 -DE/DX = 0.0 ! ! D23 D(11,1,12,6) -177.594 -DE/DX = 0.0 ! ! D24 D(11,1,12,8) 156.1123 -DE/DX = 0.0 ! ! D25 D(11,1,12,14) -154.9926 -DE/DX = 0.0 ! ! D26 D(1,2,9,12) -116.2655 -DE/DX = 0.0 ! ! D27 D(1,4,6,7) -177.7629 -DE/DX = 0.0 ! ! D28 D(1,4,6,8) 35.8095 -DE/DX = 0.0 ! ! D29 D(1,4,6,15) -67.3098 -DE/DX = 0.0 ! ! D30 D(5,4,6,7) -18.0699 -DE/DX = 0.0 ! ! D31 D(5,4,6,8) -164.4974 -DE/DX = 0.0 ! ! D32 D(5,4,6,15) 92.3832 -DE/DX = 0.0 ! ! D33 D(9,4,6,7) -134.0495 -DE/DX = 0.0 ! ! D34 D(9,4,6,8) 79.523 -DE/DX = 0.0 ! ! D35 D(9,4,6,15) -23.5964 -DE/DX = 0.0 ! ! D36 D(10,4,6,7) -113.6717 -DE/DX = 0.0 ! ! D37 D(10,4,6,8) 99.9008 -DE/DX = 0.0 ! ! D38 D(10,4,6,15) -3.2185 -DE/DX = 0.0 ! ! D39 D(5,4,9,2) 141.0857 -DE/DX = 0.0 ! ! D40 D(5,4,9,3) 82.1626 -DE/DX = 0.0 ! ! D41 D(5,4,9,11) 113.6598 -DE/DX = 0.0 ! ! D42 D(6,4,9,2) -96.07 -DE/DX = 0.0 ! ! D43 D(6,4,9,3) -154.9931 -DE/DX = 0.0 ! ! D44 D(6,4,9,11) -123.4959 -DE/DX = 0.0 ! ! D45 D(14,4,9,2) -118.6714 -DE/DX = 0.0 ! ! D46 D(14,4,9,3) -177.5945 -DE/DX = 0.0 ! ! D47 D(14,4,9,11) -146.0973 -DE/DX = 0.0 ! ! D48 D(16,4,9,2) -144.9626 -DE/DX = 0.0 ! ! D49 D(16,4,9,3) 156.1143 -DE/DX = 0.0 ! ! D50 D(16,4,9,11) -172.3885 -DE/DX = 0.0 ! ! D51 D(9,4,10,1) -51.7282 -DE/DX = 0.0 ! ! D52 D(5,4,12,2) 138.636 -DE/DX = 0.0 ! ! D53 D(5,4,12,8) -138.6344 -DE/DX = 0.0 ! ! D54 D(5,4,12,13) 180.0125 -DE/DX = 0.0 ! ! D55 D(10,4,12,2) 97.2608 -DE/DX = 0.0 ! ! D56 D(10,4,12,8) -180.0096 -DE/DX = 0.0 ! ! D57 D(10,4,12,13) 138.6373 -DE/DX = 0.0 ! ! D58 D(16,4,12,2) -180.0074 -DE/DX = 0.0 ! ! D59 D(16,4,12,8) -97.2778 -DE/DX = 0.0 ! ! D60 D(16,4,12,13) -138.631 -DE/DX = 0.0 ! ! D61 D(1,4,14,7) 154.9873 -DE/DX = 0.0 ! ! D62 D(1,4,14,8) 96.0652 -DE/DX = 0.0 ! ! D63 D(1,4,14,15) 123.5122 -DE/DX = 0.0 ! ! D64 D(5,4,14,7) -82.1723 -DE/DX = 0.0 ! ! D65 D(5,4,14,8) -141.0944 -DE/DX = 0.0 ! ! D66 D(5,4,14,15) -113.6473 -DE/DX = 0.0 ! ! D67 D(9,4,14,7) 177.5665 -DE/DX = 0.0 ! ! D68 D(9,4,14,8) 118.6444 -DE/DX = 0.0 ! ! D69 D(9,4,14,15) 146.0914 -DE/DX = 0.0 ! ! D70 D(10,4,14,7) -156.1414 -DE/DX = 0.0 ! ! D71 D(10,4,14,8) 144.9365 -DE/DX = 0.0 ! ! D72 D(10,4,14,15) 172.3835 -DE/DX = 0.0 ! ! D73 D(7,6,12,1) 146.0995 -DE/DX = 0.0 ! ! D74 D(7,6,12,2) 172.3915 -DE/DX = 0.0 ! ! D75 D(7,6,12,9) 123.5218 -DE/DX = 0.0 ! ! D76 D(7,6,12,13) -113.6374 -DE/DX = 0.0 ! ! D77 D(15,6,12,1) 177.568 -DE/DX = 0.0 ! ! D78 D(15,6,12,2) -156.14 -DE/DX = 0.0 ! ! D79 D(15,6,12,9) 154.9903 -DE/DX = 0.0 ! ! D80 D(15,6,12,13) -82.1689 -DE/DX = 0.0 ! ! D81 D(16,6,12,1) 118.6495 -DE/DX = 0.0 ! ! D82 D(16,6,12,2) 144.9415 -DE/DX = 0.0 ! ! D83 D(16,6,12,9) 96.0718 -DE/DX = 0.0 ! ! D84 D(16,6,12,13) -141.0874 -DE/DX = 0.0 ! ! D85 D(14,6,16,4) -116.2829 -DE/DX = 0.0 ! ! D86 D(6,8,12,14) -51.7245 -DE/DX = 0.0 ! ! D87 D(3,9,12,6) 23.5582 -DE/DX = 0.0 ! ! D88 D(3,9,12,8) 3.175 -DE/DX = 0.0 ! ! D89 D(3,9,12,13) -92.4121 -DE/DX = 0.0 ! ! D90 D(3,9,12,14) 67.287 -DE/DX = 0.0 ! ! D91 D(10,9,12,6) -79.5589 -DE/DX = 0.0 ! ! D92 D(10,9,12,8) -99.942 -DE/DX = 0.0 ! ! D93 D(10,9,12,13) 164.4708 -DE/DX = 0.0 ! ! D94 D(10,9,12,14) -35.83 -DE/DX = 0.0 ! ! D95 D(11,9,12,6) 134.0423 -DE/DX = 0.0 ! ! D96 D(11,9,12,8) 113.6591 -DE/DX = 0.0 ! ! D97 D(11,9,12,13) 18.072 -DE/DX = 0.0 ! ! D98 D(11,9,12,14) 177.7711 -DE/DX = 0.0 ! ! D99 D(1,12,14,7) -23.5963 -DE/DX = 0.0 ! ! D100 D(1,12,14,15) -134.0564 -DE/DX = 0.0 ! ! D101 D(1,12,14,16) 79.5239 -DE/DX = 0.0 ! ! D102 D(2,12,14,7) -3.2182 -DE/DX = 0.0 ! ! D103 D(2,12,14,15) -113.6784 -DE/DX = 0.0 ! ! D104 D(2,12,14,16) 99.9019 -DE/DX = 0.0 ! ! D105 D(9,12,14,7) -67.3116 -DE/DX = 0.0 ! ! D106 D(9,12,14,15) -177.7718 -DE/DX = 0.0 ! ! D107 D(9,12,14,16) 35.8086 -DE/DX = 0.0 ! ! D108 D(13,12,14,7) 92.3879 -DE/DX = 0.0 ! ! D109 D(13,12,14,15) -18.0723 -DE/DX = 0.0 ! ! D110 D(13,12,14,16) -164.492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227533 0.294994 -0.491308 2 1 0 -1.210885 -0.136925 -0.472159 3 1 0 -0.220210 1.349747 -0.703965 4 6 0 0.839553 -0.485411 -0.918177 5 1 0 1.759391 0.009049 -1.176751 6 6 0 0.884602 -1.841728 -0.620866 7 1 0 1.739739 -2.416012 -0.931875 8 1 0 -0.032558 -2.400867 -0.609031 9 6 0 0.049041 0.317717 1.509757 10 1 0 0.966092 0.876926 1.498369 11 1 0 -0.806186 0.891796 1.820801 12 6 0 0.094393 -1.038586 1.807103 13 1 0 -0.825343 -1.533217 2.065704 14 6 0 1.161643 -1.818852 1.380399 15 1 0 1.154578 -2.873653 1.592870 16 1 0 2.144938 -1.386780 1.360889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074199 0.000000 3 H 1.076001 1.801490 0.000000 4 C 1.389217 2.127127 2.129974 0.000000 5 H 2.121194 3.056190 2.437174 1.075850 0.000000 6 C 2.412304 2.705464 3.378317 1.389251 2.121235 7 H 3.378434 3.756562 4.251386 2.130198 2.437472 8 H 2.705465 2.555899 3.756505 2.127233 3.056318 9 C 2.020215 2.392093 2.457264 2.676712 3.199672 10 H 2.392112 3.106462 2.545810 2.776989 2.922122 11 H 2.457002 2.545529 2.632020 3.479534 4.043111 12 C 2.676708 2.777009 3.479738 2.878961 3.573953 13 H 3.199695 2.922161 4.043357 3.573979 4.424133 14 C 3.146656 3.448150 4.036596 2.676800 3.199615 15 H 4.036626 4.165266 5.000260 3.479698 4.043088 16 H 3.447843 4.022904 4.164869 2.776804 2.921746 6 7 8 9 10 6 C 0.000000 7 H 1.076006 0.000000 8 H 1.074225 1.801526 0.000000 9 C 3.146573 4.036497 3.447698 0.000000 10 H 3.448025 4.165100 4.022731 1.074163 0.000000 11 H 4.036416 5.000055 4.164638 1.075977 1.801431 12 C 2.676658 3.479435 2.776622 1.389256 2.127055 13 H 3.199492 4.042828 2.921563 2.121222 3.056125 14 C 2.020479 2.457114 2.392215 2.412373 2.705434 15 H 2.457312 2.631765 2.545817 3.378456 3.756501 16 H 2.392233 2.545638 3.106517 2.705598 2.555963 11 12 13 14 15 11 H 0.000000 12 C 2.130165 0.000000 13 H 2.437424 1.075848 0.000000 14 C 3.378448 1.389213 2.121166 0.000000 15 H 4.251488 2.130108 2.437299 1.076011 0.000000 16 H 3.756669 2.127224 3.056269 1.074214 1.801504 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 0.977999 -1.205356 0.256610 2 1 0 0.824071 -1.277400 1.317279 3 1 0 1.302886 -2.124496 -0.198811 4 6 0 1.412483 0.001196 -0.277599 5 1 0 1.804495 0.001614 -1.279487 6 6 0 0.975989 1.206948 0.256867 7 1 0 1.298917 2.126888 -0.198343 8 1 0 0.821542 1.278498 1.317521 9 6 0 -0.975939 -1.207020 -0.256607 10 1 0 -0.821938 -1.278707 -1.317254 11 1 0 -1.298932 -2.126821 0.198771 12 6 0 -1.412439 -0.001143 0.277583 13 1 0 -1.804488 -0.001363 1.279454 14 6 0 -0.978090 1.205352 -0.256856 15 1 0 -1.302773 2.124665 0.198383 16 1 0 -0.823793 1.277255 -1.317497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909005 4.0339294 2.4717204 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03226 -0.95524 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50792 -0.50756 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33714 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28002 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34114 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41867 0.53028 0.53985 Alpha virt. eigenvalues -- 0.57310 0.57358 0.88003 0.88842 0.89367 Alpha virt. eigenvalues -- 0.93598 0.97947 0.98265 1.06960 1.07134 Alpha virt. eigenvalues -- 1.07491 1.09167 1.12134 1.14697 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28955 1.29579 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34295 1.38374 1.40629 1.41955 1.43383 Alpha virt. eigenvalues -- 1.45969 1.48858 1.61269 1.62733 1.67692 Alpha virt. eigenvalues -- 1.77728 1.95851 2.00058 2.28242 2.30818 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373199 0.397091 0.387656 0.438343 -0.042386 -0.112862 2 H 0.397091 0.474402 -0.024071 -0.049748 0.002276 0.000554 3 H 0.387656 -0.024071 0.471776 -0.044503 -0.002382 0.003388 4 C 0.438343 -0.049748 -0.044503 5.303824 0.407696 0.438520 5 H -0.042386 0.002276 -0.002382 0.407696 0.468742 -0.042377 6 C -0.112862 0.000554 0.003388 0.438520 -0.042377 5.373172 7 H 0.003385 -0.000042 -0.000062 -0.044476 -0.002378 0.387642 8 H 0.000556 0.001856 -0.000042 -0.049742 0.002275 0.397091 9 C 0.093410 -0.021020 -0.010549 -0.055830 0.000218 -0.018451 10 H -0.021011 0.000959 -0.000563 -0.006387 0.000397 0.000460 11 H -0.010557 -0.000564 -0.000292 0.001084 -0.000016 0.000187 12 C -0.055820 -0.006389 0.001084 -0.052662 0.000010 -0.055822 13 H 0.000218 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C -0.018442 0.000461 0.000187 -0.055800 0.000216 0.093227 15 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010539 16 H 0.000461 -0.000005 -0.000011 -0.006392 0.000398 -0.021004 7 8 9 10 11 12 1 C 0.003385 0.000556 0.093410 -0.021011 -0.010557 -0.055820 2 H -0.000042 0.001856 -0.021020 0.000959 -0.000564 -0.006389 3 H -0.000062 -0.000042 -0.010549 -0.000563 -0.000292 0.001084 4 C -0.044476 -0.049742 -0.055830 -0.006387 0.001084 -0.052662 5 H -0.002378 0.002275 0.000218 0.000397 -0.000016 0.000010 6 C 0.387642 0.397091 -0.018451 0.000460 0.000187 -0.055822 7 H 0.471741 -0.024072 0.000187 -0.000011 0.000000 0.001084 8 H -0.024072 0.474387 0.000461 -0.000005 -0.000011 -0.006395 9 C 0.000187 0.000461 5.373185 0.397091 0.387651 0.438368 10 H -0.000011 -0.000005 0.397091 0.474404 -0.024072 -0.049764 11 H 0.000000 -0.000011 0.387651 -0.024072 0.471740 -0.044474 12 C 0.001084 -0.006395 0.438368 -0.049764 -0.044474 5.303824 13 H -0.000016 0.000398 -0.042380 0.002276 -0.002379 0.407690 14 C -0.010546 -0.021004 -0.112837 0.000555 0.003385 0.438504 15 H -0.000292 -0.000562 0.003385 -0.000042 -0.000062 -0.044489 16 H -0.000563 0.000959 0.000557 0.001856 -0.000042 -0.049739 13 14 15 16 1 C 0.000218 -0.018442 0.000187 0.000461 2 H 0.000397 0.000461 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055800 0.001083 -0.006392 5 H 0.000004 0.000216 -0.000016 0.000398 6 C 0.000216 0.093227 -0.010539 -0.021004 7 H -0.000016 -0.010546 -0.000292 -0.000563 8 H 0.000398 -0.021004 -0.000562 0.000959 9 C -0.042380 -0.112837 0.003385 0.000557 10 H 0.002276 0.000555 -0.000042 0.001856 11 H -0.002379 0.003385 -0.000062 -0.000042 12 C 0.407690 0.438504 -0.044489 -0.049739 13 H 0.468749 -0.042387 -0.002380 0.002275 14 C -0.042387 5.373151 0.387650 0.397090 15 H -0.002380 0.387650 0.471748 -0.024074 16 H 0.002275 0.397090 -0.024074 0.474381 Mulliken atomic charges: 1 1 C -0.433429 2 H 0.223853 3 H 0.218400 4 C -0.225021 5 H 0.207325 6 C -0.433403 7 H 0.218419 8 H 0.223850 9 C -0.433446 10 H 0.223856 11 H 0.218423 12 C -0.225010 13 H 0.207326 14 C -0.433411 15 H 0.218414 16 H 0.223853 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008825 4 C -0.017696 6 C 0.008866 9 C 0.008833 12 C -0.017684 14 C 0.008856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3724 YY= -35.6425 ZZ= -36.8773 XY= -0.0083 XZ= -2.0255 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4084 YY= 3.3216 ZZ= 2.0868 XY= -0.0083 XZ= -2.0255 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0039 ZZZ= -0.0001 XYY= -0.0006 XXY= -0.0018 XXZ= -0.0005 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6193 YYYY= -308.2164 ZZZZ= -86.4899 XXXY= -0.0585 XXXZ= -13.2396 YYYX= -0.0173 YYYZ= -0.0123 ZZZX= -2.6523 ZZZY= -0.0031 XXYY= -111.4735 XXZZ= -73.4594 YYZZ= -68.8238 XXYZ= -0.0036 YYXZ= -4.0269 ZZXY= -0.0024 N-N= 2.317645969004D+02 E-N=-1.001870618052D+03 KE= 2.312274530844D+02 1|1|UNPC-CHWS-271|FTS|RHF|3-21G|C6H10|KM1710|29-Nov-2012|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,-0.2275333526,0.2949943985,-0.4913077086|H,-1.2108853364,-0.1369 253654,-0.47215914|H,-0.2202102069,1.349746597,-0.7039651489|C,0.83955 28798,-0.4854110556,-0.918177058|H,1.7593912022,0.0090488218,-1.176750 5688|C,0.8846022926,-1.8417276227,-0.6208656385|H,1.7397392225,-2.4160 119207,-0.9318753221|H,-0.0325579613,-2.4008668423,-0.6090308072|C,0.0 490409544,0.3177173714,1.5097572294|H,0.9660923049,0.8769259865,1.4983 690757|H,-0.8061856057,0.8917959177,1.8208011965|C,0.0943926099,-1.038 5863686,1.8071031087|H,-0.8253430297,-1.5332172169,2.0657044805|C,1.16 16430527,-1.8188515256,1.3803994359|H,1.1545781498,-2.8736528812,1.592 8696912|H,2.1449382539,-1.386780254,1.3608893444||Version=EM64W-G09Rev C.01|State=1-A|HF=-231.6193224|RMSD=2.639e-009|RMSF=2.787e-005|Dipole= 0.0000675,-0.0001488,0.0000468|Quadrupole=1.9414615,2.3533898,-4.29485 13,-0.225233,-0.822725,-0.0191784|PG=C01 [X(C6H10)]||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 14:24:09 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\km1710\Desktop\M3\Allyl\KM_CH_OP1.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2275333526,0.2949943985,-0.4913077086 H,0,-1.2108853364,-0.1369253654,-0.47215914 H,0,-0.2202102069,1.349746597,-0.7039651489 C,0,0.8395528798,-0.4854110556,-0.918177058 H,0,1.7593912022,0.0090488218,-1.1767505688 C,0,0.8846022926,-1.8417276227,-0.6208656385 H,0,1.7397392225,-2.4160119207,-0.9318753221 H,0,-0.0325579613,-2.4008668423,-0.6090308072 C,0,0.0490409544,0.3177173714,1.5097572294 H,0,0.9660923049,0.8769259865,1.4983690757 H,0,-0.8061856057,0.8917959177,1.8208011965 C,0,0.0943926099,-1.0385863686,1.8071031087 H,0,-0.8253430297,-1.5332172169,2.0657044805 C,0,1.1616430527,-1.8188515256,1.3803994359 H,0,1.1545781498,-2.8736528812,1.5928696912 H,0,2.1449382539,-1.386780254,1.3608893444 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0202 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3921 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.457 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6767 calculate D2E/DX2 analytically ! ! R8 R(1,13) 3.1997 calculate D2E/DX2 analytically ! ! R9 R(2,9) 2.3921 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.777 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.4573 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.6767 calculate D2E/DX2 analytically ! ! R15 R(4,10) 2.777 calculate D2E/DX2 analytically ! ! R16 R(4,12) 2.879 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.6768 calculate D2E/DX2 analytically ! ! R18 R(4,16) 2.7768 calculate D2E/DX2 analytically ! ! R19 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R20 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R21 R(6,12) 2.6767 calculate D2E/DX2 analytically ! ! R22 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R23 R(6,15) 2.4573 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.3922 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.4571 calculate D2E/DX2 analytically ! ! R26 R(8,12) 2.7766 calculate D2E/DX2 analytically ! ! R27 R(8,14) 2.3922 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R30 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R32 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R33 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R34 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8221 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8659 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.6682 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.2586 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 65.4796 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 118.9934 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 85.5565 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 87.1044 calculate D2E/DX2 analytically ! ! A9 A(3,1,12) 131.0916 calculate D2E/DX2 analytically ! ! A10 A(3,1,13) 135.9966 calculate D2E/DX2 analytically ! ! A11 A(4,1,11) 127.3372 calculate D2E/DX2 analytically ! ! A12 A(4,1,13) 93.9045 calculate D2E/DX2 analytically ! ! A13 A(9,1,13) 40.5744 calculate D2E/DX2 analytically ! ! A14 A(10,1,11) 43.5903 calculate D2E/DX2 analytically ! ! A15 A(10,1,12) 49.23 calculate D2E/DX2 analytically ! ! A16 A(10,1,13) 64.3753 calculate D2E/DX2 analytically ! ! A17 A(11,1,12) 48.7997 calculate D2E/DX2 analytically ! ! A18 A(11,1,13) 48.9109 calculate D2E/DX2 analytically ! ! A19 A(1,4,5) 118.1902 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 120.5035 calculate D2E/DX2 analytically ! ! A21 A(1,4,14) 96.2235 calculate D2E/DX2 analytically ! ! A22 A(1,4,16) 106.9329 calculate D2E/DX2 analytically ! ! A23 A(5,4,6) 118.1911 calculate D2E/DX2 analytically ! ! A24 A(5,4,9) 109.4272 calculate D2E/DX2 analytically ! ! A25 A(5,4,10) 86.831 calculate D2E/DX2 analytically ! ! A26 A(5,4,12) 122.4877 calculate D2E/DX2 analytically ! ! A27 A(5,4,14) 109.4178 calculate D2E/DX2 analytically ! ! A28 A(5,4,16) 86.8195 calculate D2E/DX2 analytically ! ! A29 A(6,4,9) 96.2224 calculate D2E/DX2 analytically ! ! A30 A(6,4,10) 106.9323 calculate D2E/DX2 analytically ! ! A31 A(9,4,14) 53.5663 calculate D2E/DX2 analytically ! ! A32 A(9,4,16) 59.4534 calculate D2E/DX2 analytically ! ! A33 A(10,4,12) 44.1355 calculate D2E/DX2 analytically ! ! A34 A(10,4,14) 59.4461 calculate D2E/DX2 analytically ! ! A35 A(10,4,16) 54.8025 calculate D2E/DX2 analytically ! ! A36 A(12,4,16) 44.1405 calculate D2E/DX2 analytically ! ! A37 A(4,6,7) 119.0111 calculate D2E/DX2 analytically ! ! A38 A(4,6,8) 118.8709 calculate D2E/DX2 analytically ! ! A39 A(4,6,15) 127.3256 calculate D2E/DX2 analytically ! ! A40 A(7,6,8) 113.8231 calculate D2E/DX2 analytically ! ! A41 A(7,6,12) 131.0679 calculate D2E/DX2 analytically ! ! A42 A(7,6,15) 87.0735 calculate D2E/DX2 analytically ! ! A43 A(7,6,16) 85.5405 calculate D2E/DX2 analytically ! ! A44 A(8,6,15) 82.2585 calculate D2E/DX2 analytically ! ! A45 A(8,6,16) 122.6615 calculate D2E/DX2 analytically ! ! A46 A(12,6,15) 48.7964 calculate D2E/DX2 analytically ! ! A47 A(12,6,16) 49.234 calculate D2E/DX2 analytically ! ! A48 A(15,6,16) 43.5879 calculate D2E/DX2 analytically ! ! A49 A(2,9,3) 43.5893 calculate D2E/DX2 analytically ! ! A50 A(2,9,4) 49.2319 calculate D2E/DX2 analytically ! ! A51 A(2,9,10) 122.6719 calculate D2E/DX2 analytically ! ! A52 A(2,9,11) 85.542 calculate D2E/DX2 analytically ! ! A53 A(3,9,4) 48.7929 calculate D2E/DX2 analytically ! ! A54 A(3,9,10) 82.2615 calculate D2E/DX2 analytically ! ! A55 A(3,9,11) 87.0912 calculate D2E/DX2 analytically ! ! A56 A(3,9,12) 127.3315 calculate D2E/DX2 analytically ! ! A57 A(4,9,11) 131.0743 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 113.8212 calculate D2E/DX2 analytically ! ! A59 A(10,9,12) 118.8586 calculate D2E/DX2 analytically ! ! A60 A(11,9,12) 119.0099 calculate D2E/DX2 analytically ! ! A61 A(1,12,6) 53.5662 calculate D2E/DX2 analytically ! ! A62 A(1,12,8) 59.4526 calculate D2E/DX2 analytically ! ! A63 A(1,12,14) 96.2277 calculate D2E/DX2 analytically ! ! A64 A(2,12,4) 44.1369 calculate D2E/DX2 analytically ! ! A65 A(2,12,6) 59.4482 calculate D2E/DX2 analytically ! ! A66 A(2,12,8) 54.8028 calculate D2E/DX2 analytically ! ! A67 A(2,12,13) 86.8321 calculate D2E/DX2 analytically ! ! A68 A(2,12,14) 106.9394 calculate D2E/DX2 analytically ! ! A69 A(4,12,8) 44.1421 calculate D2E/DX2 analytically ! ! A70 A(4,12,13) 122.4899 calculate D2E/DX2 analytically ! ! A71 A(6,12,9) 96.2247 calculate D2E/DX2 analytically ! ! A72 A(6,12,13) 109.4187 calculate D2E/DX2 analytically ! ! A73 A(8,12,9) 106.9328 calculate D2E/DX2 analytically ! ! A74 A(8,12,13) 86.8188 calculate D2E/DX2 analytically ! ! A75 A(9,12,13) 118.1898 calculate D2E/DX2 analytically ! ! A76 A(9,12,14) 120.5091 calculate D2E/DX2 analytically ! ! A77 A(13,12,14) 118.1881 calculate D2E/DX2 analytically ! ! A78 A(4,14,7) 48.7985 calculate D2E/DX2 analytically ! ! A79 A(4,14,8) 49.2325 calculate D2E/DX2 analytically ! ! A80 A(4,14,15) 131.079 calculate D2E/DX2 analytically ! ! A81 A(7,14,8) 43.5907 calculate D2E/DX2 analytically ! ! A82 A(7,14,12) 127.3223 calculate D2E/DX2 analytically ! ! A83 A(7,14,15) 87.0837 calculate D2E/DX2 analytically ! ! A84 A(7,14,16) 82.2587 calculate D2E/DX2 analytically ! ! A85 A(8,14,15) 85.5515 calculate D2E/DX2 analytically ! ! A86 A(8,14,16) 122.6636 calculate D2E/DX2 analytically ! ! A87 A(12,14,15) 119.0055 calculate D2E/DX2 analytically ! ! A88 A(12,14,16) 118.8741 calculate D2E/DX2 analytically ! ! A89 A(15,14,16) 113.8215 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4736 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8332 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -79.5578 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -99.9383 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 18.0896 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 177.7828 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) 134.0583 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 113.6778 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -92.4029 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 67.2904 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) 23.5658 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) 3.1853 calculate D2E/DX2 analytically ! ! D13 D(13,1,4,5) -131.4631 calculate D2E/DX2 analytically ! ! D14 D(13,1,4,6) 28.2301 calculate D2E/DX2 analytically ! ! D15 D(13,1,4,14) -15.4944 calculate D2E/DX2 analytically ! ! D16 D(13,1,4,16) -35.8749 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,6) -146.0846 calculate D2E/DX2 analytically ! ! D18 D(3,1,12,8) -172.3783 calculate D2E/DX2 analytically ! ! D19 D(3,1,12,14) -123.4832 calculate D2E/DX2 analytically ! ! D20 D(10,1,12,6) -118.6718 calculate D2E/DX2 analytically ! ! D21 D(10,1,12,8) -144.9655 calculate D2E/DX2 analytically ! ! D22 D(10,1,12,14) -96.0704 calculate D2E/DX2 analytically ! ! D23 D(11,1,12,6) -177.594 calculate D2E/DX2 analytically ! ! D24 D(11,1,12,8) 156.1123 calculate D2E/DX2 analytically ! ! D25 D(11,1,12,14) -154.9926 calculate D2E/DX2 analytically ! ! D26 D(1,2,9,12) -116.2655 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,7) -177.7629 calculate D2E/DX2 analytically ! ! D28 D(1,4,6,8) 35.8095 calculate D2E/DX2 analytically ! ! D29 D(1,4,6,15) -67.3098 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,7) -18.0699 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,8) -164.4974 calculate D2E/DX2 analytically ! ! D32 D(5,4,6,15) 92.3832 calculate D2E/DX2 analytically ! ! D33 D(9,4,6,7) -134.0495 calculate D2E/DX2 analytically ! ! D34 D(9,4,6,8) 79.523 calculate D2E/DX2 analytically ! ! D35 D(9,4,6,15) -23.5964 calculate D2E/DX2 analytically ! ! D36 D(10,4,6,7) -113.6717 calculate D2E/DX2 analytically ! ! D37 D(10,4,6,8) 99.9008 calculate D2E/DX2 analytically ! ! D38 D(10,4,6,15) -3.2185 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,2) 141.0857 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,3) 82.1626 calculate D2E/DX2 analytically ! ! D41 D(5,4,9,11) 113.6598 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,2) -96.07 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,3) -154.9931 calculate D2E/DX2 analytically ! ! D44 D(6,4,9,11) -123.4959 calculate D2E/DX2 analytically ! ! D45 D(14,4,9,2) -118.6714 calculate D2E/DX2 analytically ! ! D46 D(14,4,9,3) -177.5945 calculate D2E/DX2 analytically ! ! D47 D(14,4,9,11) -146.0973 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,2) -144.9626 calculate D2E/DX2 analytically ! ! D49 D(16,4,9,3) 156.1143 calculate D2E/DX2 analytically ! ! D50 D(16,4,9,11) -172.3885 calculate D2E/DX2 analytically ! ! D51 D(9,4,10,1) -51.7282 calculate D2E/DX2 analytically ! ! D52 D(5,4,12,2) 138.636 calculate D2E/DX2 analytically ! ! D53 D(5,4,12,8) -138.6344 calculate D2E/DX2 analytically ! ! D54 D(5,4,12,13) -179.9875 calculate D2E/DX2 analytically ! ! D55 D(10,4,12,2) 97.2608 calculate D2E/DX2 analytically ! ! D56 D(10,4,12,8) 179.9904 calculate D2E/DX2 analytically ! ! D57 D(10,4,12,13) 138.6373 calculate D2E/DX2 analytically ! ! D58 D(16,4,12,2) 179.9926 calculate D2E/DX2 analytically ! ! D59 D(16,4,12,8) -97.2778 calculate D2E/DX2 analytically ! ! D60 D(16,4,12,13) -138.631 calculate D2E/DX2 analytically ! ! D61 D(1,4,14,7) 154.9873 calculate D2E/DX2 analytically ! ! D62 D(1,4,14,8) 96.0652 calculate D2E/DX2 analytically ! ! D63 D(1,4,14,15) 123.5122 calculate D2E/DX2 analytically ! ! D64 D(5,4,14,7) -82.1723 calculate D2E/DX2 analytically ! ! D65 D(5,4,14,8) -141.0944 calculate D2E/DX2 analytically ! ! D66 D(5,4,14,15) -113.6473 calculate D2E/DX2 analytically ! ! D67 D(9,4,14,7) 177.5665 calculate D2E/DX2 analytically ! ! D68 D(9,4,14,8) 118.6444 calculate D2E/DX2 analytically ! ! D69 D(9,4,14,15) 146.0914 calculate D2E/DX2 analytically ! ! D70 D(10,4,14,7) -156.1414 calculate D2E/DX2 analytically ! ! D71 D(10,4,14,8) 144.9365 calculate D2E/DX2 analytically ! ! D72 D(10,4,14,15) 172.3835 calculate D2E/DX2 analytically ! ! D73 D(7,6,12,1) 146.0995 calculate D2E/DX2 analytically ! ! D74 D(7,6,12,2) 172.3915 calculate D2E/DX2 analytically ! ! D75 D(7,6,12,9) 123.5218 calculate D2E/DX2 analytically ! ! D76 D(7,6,12,13) -113.6374 calculate D2E/DX2 analytically ! ! D77 D(15,6,12,1) 177.568 calculate D2E/DX2 analytically ! ! D78 D(15,6,12,2) -156.14 calculate D2E/DX2 analytically ! ! D79 D(15,6,12,9) 154.9903 calculate D2E/DX2 analytically ! ! D80 D(15,6,12,13) -82.1689 calculate D2E/DX2 analytically ! ! D81 D(16,6,12,1) 118.6495 calculate D2E/DX2 analytically ! ! D82 D(16,6,12,2) 144.9415 calculate D2E/DX2 analytically ! ! D83 D(16,6,12,9) 96.0718 calculate D2E/DX2 analytically ! ! D84 D(16,6,12,13) -141.0874 calculate D2E/DX2 analytically ! ! D85 D(14,6,16,4) -116.2829 calculate D2E/DX2 analytically ! ! D86 D(6,8,12,14) -51.7245 calculate D2E/DX2 analytically ! ! D87 D(3,9,12,6) 23.5582 calculate D2E/DX2 analytically ! ! D88 D(3,9,12,8) 3.175 calculate D2E/DX2 analytically ! ! D89 D(3,9,12,13) -92.4121 calculate D2E/DX2 analytically ! ! D90 D(3,9,12,14) 67.287 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,6) -79.5589 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,8) -99.942 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,13) 164.4708 calculate D2E/DX2 analytically ! ! D94 D(10,9,12,14) -35.83 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,6) 134.0423 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,8) 113.6591 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,13) 18.072 calculate D2E/DX2 analytically ! ! D98 D(11,9,12,14) 177.7711 calculate D2E/DX2 analytically ! ! D99 D(1,12,14,7) -23.5963 calculate D2E/DX2 analytically ! ! D100 D(1,12,14,15) -134.0564 calculate D2E/DX2 analytically ! ! D101 D(1,12,14,16) 79.5239 calculate D2E/DX2 analytically ! ! D102 D(2,12,14,7) -3.2182 calculate D2E/DX2 analytically ! ! D103 D(2,12,14,15) -113.6784 calculate D2E/DX2 analytically ! ! D104 D(2,12,14,16) 99.9019 calculate D2E/DX2 analytically ! ! D105 D(9,12,14,7) -67.3116 calculate D2E/DX2 analytically ! ! D106 D(9,12,14,15) -177.7718 calculate D2E/DX2 analytically ! ! D107 D(9,12,14,16) 35.8086 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,7) 92.3879 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,15) -18.0723 calculate D2E/DX2 analytically ! ! D110 D(13,12,14,16) -164.492 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 -0.227533 0.294994 -0.491308 2 1 0 -1.210885 -0.136925 -0.472159 3 1 0 -0.220210 1.349747 -0.703965 4 6 0 0.839553 -0.485411 -0.918177 5 1 0 1.759391 0.009049 -1.176751 6 6 0 0.884602 -1.841728 -0.620866 7 1 0 1.739739 -2.416012 -0.931875 8 1 0 -0.032558 -2.400867 -0.609031 9 6 0 0.049041 0.317717 1.509757 10 1 0 0.966092 0.876926 1.498369 11 1 0 -0.806186 0.891796 1.820801 12 6 0 0.094393 -1.038586 1.807103 13 1 0 -0.825343 -1.533217 2.065704 14 6 0 1.161643 -1.818852 1.380399 15 1 0 1.154578 -2.873653 1.592870 16 1 0 2.144938 -1.386780 1.360889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074199 0.000000 3 H 1.076001 1.801490 0.000000 4 C 1.389217 2.127127 2.129974 0.000000 5 H 2.121194 3.056190 2.437174 1.075850 0.000000 6 C 2.412304 2.705464 3.378317 1.389251 2.121235 7 H 3.378434 3.756562 4.251386 2.130198 2.437472 8 H 2.705465 2.555899 3.756505 2.127233 3.056318 9 C 2.020215 2.392093 2.457264 2.676712 3.199672 10 H 2.392112 3.106462 2.545810 2.776989 2.922122 11 H 2.457002 2.545529 2.632020 3.479534 4.043111 12 C 2.676708 2.777009 3.479738 2.878961 3.573953 13 H 3.199695 2.922161 4.043357 3.573979 4.424133 14 C 3.146656 3.448150 4.036596 2.676800 3.199615 15 H 4.036626 4.165266 5.000260 3.479698 4.043088 16 H 3.447843 4.022904 4.164869 2.776804 2.921746 6 7 8 9 10 6 C 0.000000 7 H 1.076006 0.000000 8 H 1.074225 1.801526 0.000000 9 C 3.146573 4.036497 3.447698 0.000000 10 H 3.448025 4.165100 4.022731 1.074163 0.000000 11 H 4.036416 5.000055 4.164638 1.075977 1.801431 12 C 2.676658 3.479435 2.776622 1.389256 2.127055 13 H 3.199492 4.042828 2.921563 2.121222 3.056125 14 C 2.020479 2.457114 2.392215 2.412373 2.705434 15 H 2.457312 2.631765 2.545817 3.378456 3.756501 16 H 2.392233 2.545638 3.106517 2.705598 2.555963 11 12 13 14 15 11 H 0.000000 12 C 2.130165 0.000000 13 H 2.437424 1.075848 0.000000 14 C 3.378448 1.389213 2.121166 0.000000 15 H 4.251488 2.130108 2.437299 1.076011 0.000000 16 H 3.756669 2.127224 3.056269 1.074214 1.801504 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 0.977999 -1.205356 0.256610 2 1 0 0.824071 -1.277400 1.317279 3 1 0 1.302886 -2.124496 -0.198811 4 6 0 1.412483 0.001196 -0.277599 5 1 0 1.804495 0.001614 -1.279487 6 6 0 0.975989 1.206948 0.256867 7 1 0 1.298917 2.126888 -0.198343 8 1 0 0.821542 1.278498 1.317521 9 6 0 -0.975939 -1.207020 -0.256607 10 1 0 -0.821938 -1.278707 -1.317254 11 1 0 -1.298932 -2.126821 0.198771 12 6 0 -1.412439 -0.001143 0.277583 13 1 0 -1.804488 -0.001363 1.279454 14 6 0 -0.978090 1.205352 -0.256856 15 1 0 -1.302773 2.124665 0.198383 16 1 0 -0.823793 1.277255 -1.317497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909005 4.0339294 2.4717204 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 231.7645969004 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\km1710\Desktop\M3\Allyl\KM_CH_OP1.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) = -231.619322431 A.U. after 1 cycles Convg = 0.7270D-09 -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= 7.11D-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= 4.70D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.58D-10 6.37D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.58D-11 2.96D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.53D-12 5.32D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.86D-14 8.03D-08. Inverted reduced A of dimension 31 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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03226 -0.95524 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50792 -0.50756 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33714 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28002 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34114 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41867 0.53028 0.53985 Alpha virt. eigenvalues -- 0.57310 0.57358 0.88003 0.88842 0.89367 Alpha virt. eigenvalues -- 0.93598 0.97947 0.98265 1.06960 1.07134 Alpha virt. eigenvalues -- 1.07491 1.09167 1.12134 1.14697 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28955 1.29579 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34295 1.38374 1.40629 1.41955 1.43383 Alpha virt. eigenvalues -- 1.45969 1.48858 1.61269 1.62733 1.67692 Alpha virt. eigenvalues -- 1.77728 1.95851 2.00058 2.28242 2.30818 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373199 0.397091 0.387656 0.438343 -0.042386 -0.112862 2 H 0.397091 0.474402 -0.024071 -0.049748 0.002276 0.000554 3 H 0.387656 -0.024071 0.471776 -0.044503 -0.002382 0.003388 4 C 0.438343 -0.049748 -0.044503 5.303824 0.407696 0.438520 5 H -0.042386 0.002276 -0.002382 0.407696 0.468742 -0.042377 6 C -0.112862 0.000554 0.003388 0.438520 -0.042377 5.373172 7 H 0.003385 -0.000042 -0.000062 -0.044476 -0.002378 0.387642 8 H 0.000556 0.001856 -0.000042 -0.049742 0.002275 0.397091 9 C 0.093410 -0.021020 -0.010549 -0.055830 0.000218 -0.018451 10 H -0.021011 0.000959 -0.000563 -0.006387 0.000397 0.000460 11 H -0.010557 -0.000564 -0.000292 0.001084 -0.000016 0.000187 12 C -0.055820 -0.006389 0.001084 -0.052662 0.000010 -0.055822 13 H 0.000218 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C -0.018442 0.000461 0.000187 -0.055800 0.000216 0.093227 15 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010539 16 H 0.000461 -0.000005 -0.000011 -0.006392 0.000398 -0.021004 7 8 9 10 11 12 1 C 0.003385 0.000556 0.093410 -0.021011 -0.010557 -0.055820 2 H -0.000042 0.001856 -0.021020 0.000959 -0.000564 -0.006389 3 H -0.000062 -0.000042 -0.010549 -0.000563 -0.000292 0.001084 4 C -0.044476 -0.049742 -0.055830 -0.006387 0.001084 -0.052662 5 H -0.002378 0.002275 0.000218 0.000397 -0.000016 0.000010 6 C 0.387642 0.397091 -0.018451 0.000460 0.000187 -0.055822 7 H 0.471741 -0.024072 0.000187 -0.000011 0.000000 0.001084 8 H -0.024072 0.474387 0.000461 -0.000005 -0.000011 -0.006395 9 C 0.000187 0.000461 5.373185 0.397091 0.387651 0.438368 10 H -0.000011 -0.000005 0.397091 0.474404 -0.024072 -0.049764 11 H 0.000000 -0.000011 0.387651 -0.024072 0.471740 -0.044474 12 C 0.001084 -0.006395 0.438368 -0.049764 -0.044474 5.303824 13 H -0.000016 0.000398 -0.042380 0.002276 -0.002379 0.407690 14 C -0.010546 -0.021004 -0.112837 0.000555 0.003385 0.438504 15 H -0.000292 -0.000562 0.003385 -0.000042 -0.000062 -0.044489 16 H -0.000563 0.000959 0.000557 0.001856 -0.000042 -0.049739 13 14 15 16 1 C 0.000218 -0.018442 0.000187 0.000461 2 H 0.000397 0.000461 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055800 0.001083 -0.006392 5 H 0.000004 0.000216 -0.000016 0.000398 6 C 0.000216 0.093227 -0.010539 -0.021004 7 H -0.000016 -0.010546 -0.000292 -0.000563 8 H 0.000398 -0.021004 -0.000562 0.000959 9 C -0.042380 -0.112837 0.003385 0.000557 10 H 0.002276 0.000555 -0.000042 0.001856 11 H -0.002379 0.003385 -0.000062 -0.000042 12 C 0.407690 0.438504 -0.044489 -0.049739 13 H 0.468749 -0.042387 -0.002380 0.002275 14 C -0.042387 5.373151 0.387650 0.397090 15 H -0.002380 0.387650 0.471748 -0.024074 16 H 0.002275 0.397090 -0.024074 0.474381 Mulliken atomic charges: 1 1 C -0.433429 2 H 0.223853 3 H 0.218400 4 C -0.225021 5 H 0.207325 6 C -0.433403 7 H 0.218419 8 H 0.223850 9 C -0.433446 10 H 0.223856 11 H 0.218423 12 C -0.225010 13 H 0.207326 14 C -0.433411 15 H 0.218414 16 H 0.223853 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008825 4 C -0.017696 6 C 0.008866 9 C 0.008833 12 C -0.017684 14 C 0.008856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084332 2 H -0.009742 3 H 0.017984 4 C -0.212520 5 H 0.027437 6 C 0.084185 7 H 0.018061 8 H -0.009719 9 C 0.084143 10 H -0.009731 11 H 0.018032 12 C -0.212457 13 H 0.027424 14 C 0.084245 15 H 0.018047 16 H -0.009720 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092573 2 H 0.000000 3 H 0.000000 4 C -0.185084 5 H 0.000000 6 C 0.092527 7 H 0.000000 8 H 0.000000 9 C 0.092444 10 H 0.000000 11 H 0.000000 12 C -0.185033 13 H 0.000000 14 C 0.092572 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3724 YY= -35.6425 ZZ= -36.8773 XY= -0.0083 XZ= -2.0255 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4084 YY= 3.3216 ZZ= 2.0868 XY= -0.0083 XZ= -2.0255 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0039 ZZZ= -0.0001 XYY= -0.0006 XXY= -0.0018 XXZ= -0.0005 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6193 YYYY= -308.2164 ZZZZ= -86.4899 XXXY= -0.0585 XXXZ= -13.2396 YYYX= -0.0173 YYYZ= -0.0123 ZZZX= -2.6523 ZZZY= -0.0031 XXYY= -111.4735 XXZZ= -73.4594 YYZZ= -68.8238 XXYZ= -0.0036 YYXZ= -4.0269 ZZXY= -0.0024 N-N= 2.317645969004D+02 E-N=-1.001870618094D+03 KE= 2.312274531023D+02 Exact polarizability: 64.162 -0.008 70.936 -5.805 -0.005 49.758 Approx polarizability: 63.868 -0.007 69.186 -7.400 -0.006 45.872 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 --- -817.9747 -6.9936 -4.8064 -3.1250 0.0005 0.0008 Low frequencies --- 0.0010 209.4110 396.0283 ****** 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 -- -817.9747 209.4110 396.0283 Red. masses -- 9.8826 2.2188 6.7657 Frc consts -- 3.8958 0.0573 0.6252 IR Inten -- 5.8615 1.5742 0.0000 Raman Activ -- 0.0001 0.0000 16.8945 Depolar (P) -- 0.2847 0.3426 0.3842 Depolar (U) -- 0.4432 0.5104 0.5551 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 1 -0.20 0.04 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 3 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 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 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 11 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.24 -0.01 -0.02 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 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 0.04 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2107 421.8965 496.9818 Red. masses -- 4.3760 1.9979 1.8037 Frc consts -- 0.4531 0.2095 0.2625 IR Inten -- 0.0001 6.3572 0.0000 Raman Activ -- 17.2134 0.0004 3.8806 Depolar (P) -- 0.7500 0.7457 0.5421 Depolar (U) -- 0.8571 0.8543 0.7031 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 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 3 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.25 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 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 16 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.0329 574.7871 876.2052 Red. masses -- 1.5773 2.6372 1.6032 Frc consts -- 0.2591 0.5133 0.7252 IR Inten -- 1.2927 0.0000 171.8038 Raman Activ -- 0.0000 36.2113 0.0001 Depolar (P) -- 0.7161 0.7495 0.7026 Depolar (U) -- 0.8346 0.8568 0.8253 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 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 3 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 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 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.11 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 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 -- 876.6431 905.2963 909.6042 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5580 IR Inten -- 0.0011 30.2281 0.0002 Raman Activ -- 9.7544 0.0000 0.7399 Depolar (P) -- 0.7222 0.3409 0.7500 Depolar (U) -- 0.8387 0.5084 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 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.19 0.07 3 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 4 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.25 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 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 11 1 0.31 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 12 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 15 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 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 -- 1019.1431 1087.2117 1097.1074 Red. masses -- 1.2973 1.9467 1.2730 Frc consts -- 0.7939 1.3557 0.9028 IR Inten -- 3.4799 0.0000 38.4180 Raman Activ -- 0.0000 36.4223 0.0000 Depolar (P) -- 0.0771 0.1282 0.3096 Depolar (U) -- 0.1431 0.2273 0.4728 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 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 3 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 8 1 0.24 0.29 0.10 -0.03 0.09 -0.01 -0.24 -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 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 11 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4503 1135.3946 1137.3040 Red. masses -- 1.0524 1.7028 1.0262 Frc consts -- 0.7605 1.2933 0.7821 IR Inten -- 0.0001 4.2857 2.7797 Raman Activ -- 3.5577 0.0000 0.0000 Depolar (P) -- 0.7500 0.7382 0.7181 Depolar (U) -- 0.8571 0.8494 0.8359 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 -0.02 0.01 -0.01 2 1 -0.23 -0.25 -0.02 0.03 0.02 0.04 -0.35 -0.18 -0.08 3 1 0.25 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 -0.32 0.27 0.10 -0.23 0.12 0.05 8 1 0.23 -0.25 0.02 0.05 -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 1 -0.23 0.25 -0.02 0.05 -0.02 0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 -0.32 0.27 0.10 -0.23 0.12 0.05 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.02 0.01 -0.01 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 0.03 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9587 1221.9228 1247.3514 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0052 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9871 12.6271 7.7128 Depolar (P) -- 0.6651 0.0862 0.7500 Depolar (U) -- 0.7989 0.1588 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 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.07 -0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 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 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.07 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 -- 1267.1366 1367.9345 1391.6001 Red. masses -- 1.3423 1.4593 1.8721 Frc consts -- 1.2699 1.6089 2.1360 IR Inten -- 6.1913 2.9408 0.0000 Raman Activ -- 0.0000 0.0000 23.8925 Depolar (P) -- 0.3380 0.0668 0.2108 Depolar (U) -- 0.5053 0.1252 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 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 3 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 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 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 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 -- 1411.9801 1414.4875 1575.2814 Red. masses -- 1.3652 1.9619 1.4004 Frc consts -- 1.6036 2.3127 2.0474 IR Inten -- 0.0001 1.1736 4.9148 Raman Activ -- 26.0977 0.0026 0.0000 Depolar (P) -- 0.7500 0.7495 0.1970 Depolar (U) -- 0.8571 0.8568 0.3291 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 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.20 -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 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 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 -- 1605.9867 1677.7298 1679.4330 Red. masses -- 1.2437 1.4328 1.2232 Frc consts -- 1.8900 2.3762 2.0328 IR Inten -- 0.0000 0.1987 11.5316 Raman Activ -- 18.3107 0.0006 0.0009 Depolar (P) -- 0.7500 0.7474 0.7472 Depolar (U) -- 0.8571 0.8554 0.8553 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 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 3 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.31 8 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.32 -0.04 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.35 0.03 0.07 0.32 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.30 -0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 -0.07 -0.15 0.33 16 1 0.08 -0.26 -0.02 0.11 -0.33 -0.03 0.08 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6780 1732.0774 3299.2280 Red. masses -- 1.2186 2.5193 1.0605 Frc consts -- 2.0281 4.4531 6.8010 IR Inten -- 0.0006 0.0000 18.2410 Raman Activ -- 18.7569 3.3220 1.6923 Depolar (P) -- 0.7470 0.7500 0.7422 Depolar (U) -- 0.8552 0.8571 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 0.02 -0.01 2 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.03 -0.01 0.19 3 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.09 -0.26 -0.13 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 6 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 -0.01 -0.03 -0.01 7 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.13 0.38 -0.19 8 1 -0.07 -0.33 0.05 0.04 0.32 -0.06 -0.05 0.01 0.31 9 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.02 -0.01 10 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.03 0.01 0.19 11 1 -0.06 0.15 0.32 0.03 -0.02 -0.22 0.08 0.25 -0.13 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.25 14 6 0.01 0.06 -0.03 0.02 0.12 -0.03 -0.01 0.03 -0.01 15 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.13 -0.37 -0.19 16 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.31 34 35 36 A A A Frequencies -- 3299.8149 3304.0319 3306.1831 Red. masses -- 1.0590 1.0635 1.0571 Frc consts -- 6.7937 6.8404 6.8081 IR Inten -- 0.6476 0.0934 42.1666 Raman Activ -- 47.3261 148.0094 0.2909 Depolar (P) -- 0.7493 0.2727 0.4013 Depolar (U) -- 0.8567 0.4285 0.5728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 0.03 -0.02 2 1 0.06 0.02 -0.37 0.04 0.01 -0.20 -0.06 -0.02 0.34 3 1 -0.13 0.38 0.20 -0.09 0.27 0.14 0.11 -0.32 -0.17 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.02 0.00 -0.05 0.14 0.00 -0.36 -0.01 0.00 0.02 6 6 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 7 1 0.09 0.26 -0.13 -0.11 -0.31 0.16 -0.10 -0.30 0.15 8 1 -0.04 0.01 0.27 0.04 -0.01 -0.24 0.05 -0.01 -0.32 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 1 0.06 -0.01 -0.35 -0.04 0.01 0.22 0.06 -0.02 -0.35 11 1 -0.12 -0.37 0.19 0.10 0.29 -0.15 -0.12 -0.33 0.17 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.02 0.00 -0.05 -0.15 0.00 0.36 0.01 0.00 -0.02 14 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.09 -0.26 -0.14 0.11 -0.31 -0.16 0.10 -0.30 -0.16 16 1 -0.04 -0.01 0.27 -0.04 -0.01 0.24 -0.05 -0.01 0.33 37 38 39 A A A Frequencies -- 3316.9541 3319.5672 3372.6837 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0505 7.0345 7.4701 IR Inten -- 26.6687 0.0072 6.1290 Raman Activ -- 0.0556 321.1399 0.0947 Depolar (P) -- 0.1857 0.1400 0.6288 Depolar (U) -- 0.3132 0.2456 0.7721 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 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.36 3 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.14 8 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.37 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.21 -0.04 0.02 0.27 0.06 -0.03 -0.35 11 1 -0.02 -0.08 0.04 0.04 0.13 -0.07 0.09 0.28 -0.13 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.01 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 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 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.37 40 41 42 A A A Frequencies -- 3378.2974 3378.7033 3383.2098 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4944 7.4898 7.5002 IR Inten -- 0.0085 0.0553 43.2730 Raman Activ -- 123.4611 93.6620 0.1346 Depolar (P) -- 0.6488 0.7460 0.7304 Depolar (U) -- 0.7870 0.8546 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.05 -0.01 0.02 0.03 0.01 -0.02 -0.04 2 1 0.07 0.03 -0.42 0.04 0.02 -0.29 -0.06 -0.03 0.37 3 1 0.11 -0.33 -0.16 0.07 -0.21 -0.10 -0.09 0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 -0.01 0.00 0.03 -0.06 0.00 0.16 6 6 -0.01 -0.02 0.03 0.01 0.02 -0.05 0.01 0.02 -0.04 7 1 0.08 0.23 -0.11 -0.11 -0.33 0.16 -0.09 -0.26 0.12 8 1 0.05 -0.02 -0.28 -0.07 0.03 0.43 -0.05 0.03 0.35 9 6 0.01 0.02 -0.03 -0.01 -0.02 0.05 0.01 0.02 -0.04 10 1 -0.05 0.02 0.29 0.06 -0.03 -0.42 -0.06 0.03 0.38 11 1 -0.08 -0.24 0.11 0.11 0.32 -0.15 -0.09 -0.28 0.14 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.15 0.01 0.00 -0.02 -0.07 0.00 0.16 14 6 0.01 -0.02 -0.05 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.11 0.32 0.15 -0.08 0.24 0.12 -0.09 0.26 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.11268 447.39038 730.15589 X 0.99990 -0.00058 -0.01382 Y 0.00058 1.00000 -0.00001 Z 0.01382 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19360 0.11862 Rotational constants (GHZ): 4.59090 4.03393 2.47172 1 imaginary frequencies ignored. Zero-point vibrational energy 400718.7 (Joules/Mol) 95.77407 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.30 569.80 603.15 607.01 715.05 (Kelvin) 759.72 826.99 1260.66 1261.29 1302.52 1308.72 1466.32 1564.25 1578.49 1593.37 1633.58 1636.32 1676.11 1758.07 1794.66 1823.12 1968.15 2002.20 2031.52 2035.13 2266.48 2310.65 2413.88 2416.33 2418.12 2492.07 4746.85 4747.69 4753.76 4756.85 4772.35 4776.11 4852.53 4860.61 4861.19 4867.68 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158930 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.849 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.888 7.781 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.423 0.886 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811265D-57 -57.090837 -131.456511 Total V=0 0.129409D+14 13.111963 30.191410 Vib (Bot) 0.216376D-69 -69.664791 -160.409108 Vib (Bot) 1 0.948675D+00 -0.022882 -0.052688 Vib (Bot) 2 0.451364D+00 -0.345473 -0.795481 Vib (Bot) 3 0.419110D+00 -0.377672 -0.869623 Vib (Bot) 4 0.415587D+00 -0.381338 -0.878064 Vib (Bot) 5 0.331587D+00 -0.479402 -1.103864 Vib (Bot) 6 0.303432D+00 -0.517939 -1.192599 Vib (Bot) 7 0.266493D+00 -0.574314 -1.322406 Vib (V=0) 0.345151D+01 0.538009 1.238812 Vib (V=0) 1 0.157237D+01 0.196556 0.452586 Vib (V=0) 2 0.117359D+01 0.069518 0.160071 Vib (V=0) 3 0.115242D+01 0.061611 0.141865 Vib (V=0) 4 0.115016D+01 0.060760 0.139904 Vib (V=0) 5 0.109996D+01 0.041376 0.095272 Vib (V=0) 6 0.108487D+01 0.035377 0.081458 Vib (V=0) 7 0.106659D+01 0.027996 0.064462 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128279D+06 5.108156 11.761964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038531 0.000042525 0.000004374 2 1 -0.000038649 0.000000025 0.000009927 3 1 -0.000016920 0.000002292 0.000027136 4 6 0.000095327 -0.000068247 -0.000015537 5 1 0.000005121 -0.000001970 0.000005159 6 6 0.000005194 0.000009381 -0.000034259 7 1 -0.000012687 0.000006169 -0.000003210 8 1 -0.000002586 -0.000014683 0.000000953 9 6 0.000007063 0.000011103 -0.000031717 10 1 0.000042656 0.000053989 -0.000012197 11 1 -0.000007004 0.000002208 0.000007324 12 6 -0.000055754 -0.000052678 0.000036207 13 1 -0.000007705 -0.000004550 -0.000009436 14 6 0.000001607 -0.000000100 0.000035366 15 1 0.000002578 0.000012615 -0.000013866 16 1 0.000020290 0.000001921 -0.000006225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095327 RMS 0.000027874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057814 RMS 0.000007954 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 --- -0.02848 0.00161 0.00518 0.00600 0.00631 Eigenvalues --- 0.00744 0.00805 0.00859 0.01185 0.01345 Eigenvalues --- 0.01485 0.01583 0.01614 0.01672 0.01710 Eigenvalues --- 0.01977 0.02080 0.02172 0.02243 0.02494 Eigenvalues --- 0.03046 0.03429 0.03755 0.04745 0.06248 Eigenvalues --- 0.06583 0.06720 0.08313 0.19173 0.23042 Eigenvalues --- 0.23560 0.25047 0.25639 0.26127 0.27314 Eigenvalues --- 0.27570 0.29512 0.29944 0.32001 0.32364 Eigenvalues --- 0.33098 0.38983 Eigenvectors required to have negative eigenvalues: R22 R4 R23 R25 R11 1 -0.31026 0.30104 -0.20506 -0.20219 0.19934 R6 R27 R9 R5 D101 1 0.19545 -0.12536 0.12443 0.12390 0.12211 Angle between quadratic step and forces= 74.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011289 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 2.02994 0.00002 0.00000 0.00008 0.00008 2.03002 R2 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R3 2.62524 0.00006 0.00000 0.00010 0.00010 2.62534 R4 3.81765 -0.00001 0.00000 0.00041 0.00041 3.81806 R5 4.52044 0.00000 0.00000 0.00026 0.00026 4.52070 R6 4.64306 -0.00001 0.00000 0.00025 0.00025 4.64331 R7 5.05825 0.00001 0.00000 0.00010 0.00010 5.05834 R8 6.04655 0.00001 0.00000 -0.00035 -0.00035 6.04620 R9 4.52040 0.00000 0.00000 0.00030 0.00030 4.52070 R10 5.24779 0.00001 0.00000 -0.00026 -0.00026 5.24753 R11 4.64356 -0.00001 0.00000 -0.00025 -0.00025 4.64331 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.62530 -0.00001 0.00000 0.00003 0.00003 2.62534 R14 5.05825 0.00002 0.00000 0.00009 0.00009 5.05834 R15 5.24775 0.00002 0.00000 -0.00022 -0.00022 5.24753 R16 5.44045 0.00001 0.00000 0.00010 0.00010 5.44054 R17 5.05842 0.00000 0.00000 -0.00008 -0.00008 5.05834 R18 5.24740 0.00000 0.00000 0.00013 0.00013 5.24753 R19 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R20 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R21 5.05815 0.00001 0.00000 0.00019 0.00019 5.05834 R22 3.81815 0.00000 0.00000 -0.00009 -0.00009 3.81806 R23 4.64365 0.00000 0.00000 -0.00034 -0.00034 4.64331 R24 4.52066 0.00001 0.00000 0.00004 0.00004 4.52070 R25 4.64327 0.00000 0.00000 0.00004 0.00004 4.64331 R26 5.24705 0.00001 0.00000 0.00048 0.00048 5.24753 R27 4.52063 0.00000 0.00000 0.00007 0.00007 4.52070 R28 2.02987 0.00004 0.00000 0.00015 0.00015 2.03002 R29 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R30 2.62531 0.00002 0.00000 0.00002 0.00002 2.62534 R31 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.62523 0.00001 0.00000 0.00010 0.00010 2.62534 R33 2.03337 -0.00001 0.00000 -0.00004 -0.00004 2.03333 R34 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 A1 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A2 2.07460 0.00000 0.00000 0.00014 0.00014 2.07474 A3 2.14096 0.00001 0.00000 -0.00005 -0.00005 2.14092 A4 1.43568 0.00000 0.00000 0.00000 0.00000 1.43568 A5 1.14283 0.00000 0.00000 -0.00024 -0.00024 1.14259 A6 2.07683 0.00001 0.00000 0.00025 0.00025 2.07707 A7 1.49324 -0.00001 0.00000 -0.00027 -0.00027 1.49297 A8 1.52026 -0.00001 0.00000 -0.00045 -0.00045 1.51981 A9 2.28798 0.00000 0.00000 -0.00035 -0.00035 2.28763 A10 2.37359 0.00000 0.00000 -0.00041 -0.00041 2.37318 A11 2.22245 0.00000 0.00000 -0.00018 -0.00018 2.22228 A12 1.63894 -0.00001 0.00000 0.00005 0.00005 1.63899 A13 0.70816 0.00000 0.00000 0.00011 0.00011 0.70827 A14 0.76079 0.00001 0.00000 -0.00002 -0.00002 0.76077 A15 0.85923 0.00002 0.00000 0.00007 0.00007 0.85930 A16 1.12356 0.00002 0.00000 0.00015 0.00015 1.12371 A17 0.85172 0.00001 0.00000 -0.00003 -0.00003 0.85169 A18 0.85366 0.00001 0.00000 0.00005 0.00005 0.85371 A19 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A20 2.10318 0.00000 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-2.70513 0.00001 0.00000 0.00017 0.00017 -2.70496 D26 -2.02922 0.00000 0.00000 -0.00019 -0.00019 -2.02941 D27 -3.10255 0.00000 0.00000 -0.00014 -0.00014 -3.10268 D28 0.62499 0.00000 0.00000 0.00004 0.00004 0.62503 D29 -1.17478 0.00000 0.00000 -0.00004 -0.00004 -1.17482 D30 -0.31538 0.00000 0.00000 -0.00019 -0.00019 -0.31556 D31 -2.87102 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D32 1.61239 0.00000 0.00000 -0.00009 -0.00009 1.61230 D33 -2.33960 0.00000 0.00000 0.00008 0.00008 -2.33952 D34 1.38794 -0.00001 0.00000 0.00025 0.00025 1.38819 D35 -0.41183 -0.00001 0.00000 0.00018 0.00018 -0.41166 D36 -1.98394 0.00000 0.00000 0.00011 0.00011 -1.98384 D37 1.74360 0.00000 0.00000 0.00028 0.00028 1.74388 D38 -0.05617 0.00000 0.00000 0.00020 0.00020 -0.05597 D39 2.46241 0.00000 0.00000 0.00017 0.00017 2.46258 D40 1.43401 0.00001 0.00000 0.00024 0.00024 1.43425 D41 1.98374 0.00000 0.00000 -0.00008 -0.00008 1.98366 D42 -1.67674 0.00000 0.00000 0.00011 0.00011 -1.67663 D43 -2.70514 0.00001 0.00000 0.00018 0.00018 -2.70496 D44 -2.15541 0.00001 0.00000 -0.00014 -0.00014 -2.15555 D45 -2.07121 0.00000 0.00000 0.00024 0.00024 -2.07097 D46 -3.09961 0.00001 0.00000 0.00031 0.00031 -3.09930 D47 -2.54988 0.00000 0.00000 -0.00002 -0.00002 -2.54989 D48 -2.53007 0.00000 0.00000 0.00021 0.00021 -2.52986 D49 2.72471 0.00001 0.00000 0.00028 0.00028 2.72499 D50 -3.00875 0.00000 0.00000 -0.00004 -0.00004 -3.00879 D51 -0.90283 0.00000 0.00000 0.00001 0.00001 -0.90281 D52 2.41966 0.00000 0.00000 -0.00001 -0.00001 2.41965 D53 -2.41963 0.00000 0.00000 -0.00002 -0.00002 -2.41965 D54 -3.14138 0.00000 0.00000 -0.00022 -0.00022 3.14159 D55 1.69752 -0.00001 0.00000 0.00018 0.00018 1.69770 D56 3.14142 -0.00001 0.00000 0.00017 0.00017 -3.14159 D57 2.41968 0.00000 0.00000 -0.00003 -0.00003 2.41965 D58 3.14146 -0.00001 0.00000 0.00013 0.00013 -3.14159 D59 -1.69782 0.00000 0.00000 0.00012 0.00012 -1.69770 D60 -2.41957 0.00000 0.00000 -0.00008 -0.00008 -2.41965 D61 2.70504 0.00000 0.00000 -0.00007 -0.00007 2.70496 D62 1.67665 0.00000 0.00000 -0.00002 -0.00002 1.67663 D63 2.15569 0.00000 0.00000 -0.00014 -0.00014 2.15555 D64 -1.43418 0.00000 0.00000 -0.00007 -0.00007 -1.43425 D65 -2.46256 0.00000 0.00000 -0.00002 -0.00002 -2.46258 D66 -1.98352 0.00000 0.00000 -0.00014 -0.00014 -1.98366 D67 3.09912 0.00000 0.00000 0.00018 0.00018 3.09930 D68 2.07073 0.00000 0.00000 0.00024 0.00024 2.07097 D69 2.54978 0.00000 0.00000 0.00012 0.00012 2.54989 D70 -2.72518 0.00000 0.00000 0.00019 0.00019 -2.72499 D71 2.52962 0.00000 0.00000 0.00025 0.00025 2.52987 D72 3.00866 0.00000 0.00000 0.00013 0.00013 3.00879 D73 2.54992 0.00000 0.00000 -0.00002 -0.00002 2.54989 D74 3.00880 0.00000 0.00000 -0.00001 -0.00001 3.00879 D75 2.15586 0.00000 0.00000 -0.00031 -0.00031 2.15555 D76 -1.98335 0.00000 0.00000 -0.00031 -0.00031 -1.98366 D77 3.09915 0.00000 0.00000 0.00016 0.00016 3.09930 D78 -2.72516 0.00000 0.00000 0.00017 0.00017 -2.72499 D79 2.70509 0.00000 0.00000 -0.00013 -0.00013 2.70496 D80 -1.43412 0.00000 0.00000 -0.00013 -0.00013 -1.43425 D81 2.07083 0.00000 0.00000 0.00015 0.00015 2.07097 D82 2.52971 0.00000 0.00000 0.00016 0.00016 2.52987 D83 1.67677 0.00000 0.00000 -0.00014 -0.00014 1.67663 D84 -2.46244 0.00000 0.00000 -0.00014 -0.00014 -2.46258 D85 -2.02952 0.00000 0.00000 0.00011 0.00011 -2.02941 D86 -0.90276 0.00000 0.00000 -0.00005 -0.00005 -0.90281 D87 0.41117 0.00001 0.00000 0.00049 0.00049 0.41166 D88 0.05541 0.00001 0.00000 0.00056 0.00056 0.05597 D89 -1.61290 0.00001 0.00000 0.00059 0.00059 -1.61230 D90 1.17438 0.00001 0.00000 0.00044 0.00044 1.17482 D91 -1.38856 0.00001 0.00000 0.00037 0.00037 -1.38819 D92 -1.74432 0.00001 0.00000 0.00044 0.00044 -1.74388 D93 2.87056 0.00001 0.00000 0.00048 0.00048 2.87103 D94 -0.62535 0.00001 0.00000 0.00032 0.00032 -0.62503 D95 2.33948 0.00001 0.00000 0.00004 0.00004 2.33952 D96 1.98373 0.00001 0.00000 0.00011 0.00011 1.98384 D97 0.31542 0.00000 0.00000 0.00015 0.00015 0.31556 D98 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10268 D99 -0.41183 0.00000 0.00000 0.00018 0.00018 -0.41166 D100 -2.33973 0.00000 0.00000 0.00020 0.00020 -2.33952 D101 1.38795 0.00000 0.00000 0.00024 0.00024 1.38819 D102 -0.05617 0.00000 0.00000 0.00020 0.00020 -0.05597 D103 -1.98406 0.00000 0.00000 0.00022 0.00022 -1.98384 D104 1.74362 0.00000 0.00000 0.00026 0.00026 1.74388 D105 -1.17481 0.00000 0.00000 -0.00001 -0.00001 -1.17482 D106 -3.10270 0.00000 0.00000 0.00002 0.00002 -3.10268 D107 0.62498 0.00000 0.00000 0.00005 0.00005 0.62503 D108 1.61247 0.00000 0.00000 -0.00017 -0.00017 1.61230 D109 -0.31542 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D110 -2.87093 0.00000 0.00000 -0.00011 -0.00011 -2.87103 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000640 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-4.691304D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,9) 2.0202 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3921 -DE/DX = 0.0 ! ! R6 R(1,11) 2.457 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(1,13) 3.1997 -DE/DX = 0.0 ! ! R9 R(2,9) 2.3921 -DE/DX = 0.0 ! ! R10 R(2,12) 2.777 -DE/DX = 0.0 ! ! R11 R(3,9) 2.4573 -DE/DX = 0.0 ! ! R12 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(4,9) 2.6767 -DE/DX = 0.0 ! ! R15 R(4,10) 2.777 -DE/DX = 0.0 ! ! R16 R(4,12) 2.879 -DE/DX = 0.0 ! ! R17 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R18 R(4,16) 2.7768 -DE/DX = 0.0 ! ! R19 R(6,7) 1.076 -DE/DX = 0.0 ! ! R20 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R21 R(6,12) 2.6767 -DE/DX = 0.0 ! ! R22 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R23 R(6,15) 2.4573 -DE/DX = 0.0 ! ! R24 R(6,16) 2.3922 -DE/DX = 0.0 ! ! R25 R(7,14) 2.4571 -DE/DX = 0.0 ! ! R26 R(8,12) 2.7766 -DE/DX = 0.0 ! ! R27 R(8,14) 2.3922 -DE/DX = 0.0 ! ! R28 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,11) 1.076 -DE/DX = 0.0 ! ! R30 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R31 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R32 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R33 R(14,15) 1.076 -DE/DX = 0.0 ! ! R34 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8221 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8659 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6682 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2586 -DE/DX = 0.0 ! ! A5 A(2,1,13) 65.4796 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.9934 -DE/DX = 0.0 ! ! A7 A(3,1,10) 85.5565 -DE/DX = 0.0 ! ! A8 A(3,1,11) 87.1044 -DE/DX = 0.0 ! ! A9 A(3,1,12) 131.0916 -DE/DX = 0.0 ! ! A10 A(3,1,13) 135.9966 -DE/DX = 0.0 ! ! A11 A(4,1,11) 127.3372 -DE/DX = 0.0 ! ! A12 A(4,1,13) 93.9045 -DE/DX = 0.0 ! ! A13 A(9,1,13) 40.5744 -DE/DX = 0.0 ! ! A14 A(10,1,11) 43.5903 -DE/DX = 0.0 ! ! A15 A(10,1,12) 49.23 -DE/DX = 0.0 ! ! A16 A(10,1,13) 64.3753 -DE/DX = 0.0 ! ! A17 A(11,1,12) 48.7997 -DE/DX = 0.0 ! ! A18 A(11,1,13) 48.9109 -DE/DX = 0.0 ! ! A19 A(1,4,5) 118.1902 -DE/DX = 0.0 ! ! A20 A(1,4,6) 120.5035 -DE/DX = 0.0 ! ! A21 A(1,4,14) 96.2235 -DE/DX = 0.0 ! ! A22 A(1,4,16) 106.9329 -DE/DX = 0.0 ! ! A23 A(5,4,6) 118.1911 -DE/DX = 0.0 ! ! A24 A(5,4,9) 109.4272 -DE/DX = 0.0 ! ! A25 A(5,4,10) 86.831 -DE/DX = 0.0 ! ! A26 A(5,4,12) 122.4877 -DE/DX = 0.0 ! ! A27 A(5,4,14) 109.4178 -DE/DX = 0.0 ! ! A28 A(5,4,16) 86.8195 -DE/DX = 0.0 ! ! A29 A(6,4,9) 96.2224 -DE/DX = 0.0 ! ! A30 A(6,4,10) 106.9323 -DE/DX = 0.0 ! ! A31 A(9,4,14) 53.5663 -DE/DX = 0.0 ! ! A32 A(9,4,16) 59.4534 -DE/DX = 0.0 ! ! A33 A(10,4,12) 44.1355 -DE/DX = 0.0 ! ! A34 A(10,4,14) 59.4461 -DE/DX = 0.0 ! ! A35 A(10,4,16) 54.8025 -DE/DX = 0.0 ! ! A36 A(12,4,16) 44.1405 -DE/DX = 0.0 ! ! A37 A(4,6,7) 119.0111 -DE/DX = 0.0 ! ! A38 A(4,6,8) 118.8709 -DE/DX = 0.0 ! ! A39 A(4,6,15) 127.3256 -DE/DX = 0.0 ! ! A40 A(7,6,8) 113.8231 -DE/DX = 0.0 ! ! A41 A(7,6,12) 131.0679 -DE/DX = 0.0 ! ! A42 A(7,6,15) 87.0735 -DE/DX = 0.0 ! ! A43 A(7,6,16) 85.5405 -DE/DX = 0.0 ! ! A44 A(8,6,15) 82.2585 -DE/DX = 0.0 ! ! A45 A(8,6,16) 122.6615 -DE/DX = 0.0 ! ! A46 A(12,6,15) 48.7964 -DE/DX = 0.0 ! ! A47 A(12,6,16) 49.234 -DE/DX = 0.0 ! ! A48 A(15,6,16) 43.5879 -DE/DX = 0.0 ! ! A49 A(2,9,3) 43.5893 -DE/DX = 0.0 ! ! A50 A(2,9,4) 49.2319 -DE/DX = 0.0 ! ! A51 A(2,9,10) 122.6719 -DE/DX = 0.0 ! ! A52 A(2,9,11) 85.542 -DE/DX = 0.0 ! ! A53 A(3,9,4) 48.7929 -DE/DX = 0.0 ! ! A54 A(3,9,10) 82.2615 -DE/DX = 0.0 ! ! A55 A(3,9,11) 87.0912 -DE/DX = 0.0 ! ! A56 A(3,9,12) 127.3315 -DE/DX = 0.0 ! ! A57 A(4,9,11) 131.0743 -DE/DX = 0.0 ! ! A58 A(10,9,11) 113.8212 -DE/DX = 0.0 ! ! A59 A(10,9,12) 118.8586 -DE/DX = 0.0 ! ! A60 A(11,9,12) 119.0099 -DE/DX = 0.0 ! ! A61 A(1,12,6) 53.5662 -DE/DX = 0.0 ! ! A62 A(1,12,8) 59.4526 -DE/DX = 0.0 ! ! A63 A(1,12,14) 96.2277 -DE/DX = 0.0 ! ! A64 A(2,12,4) 44.1369 -DE/DX = 0.0 ! ! A65 A(2,12,6) 59.4482 -DE/DX = 0.0 ! ! A66 A(2,12,8) 54.8028 -DE/DX = 0.0 ! ! A67 A(2,12,13) 86.8321 -DE/DX = 0.0 ! ! A68 A(2,12,14) 106.9394 -DE/DX = 0.0 ! ! A69 A(4,12,8) 44.1421 -DE/DX = 0.0 ! ! A70 A(4,12,13) 122.4899 -DE/DX = 0.0 ! ! A71 A(6,12,9) 96.2247 -DE/DX = 0.0 ! ! A72 A(6,12,13) 109.4187 -DE/DX = 0.0 ! ! A73 A(8,12,9) 106.9328 -DE/DX = 0.0 ! ! A74 A(8,12,13) 86.8188 -DE/DX = 0.0 ! ! A75 A(9,12,13) 118.1898 -DE/DX = 0.0 ! ! A76 A(9,12,14) 120.5091 -DE/DX = 0.0 ! ! A77 A(13,12,14) 118.1881 -DE/DX = 0.0 ! ! A78 A(4,14,7) 48.7985 -DE/DX = 0.0 ! ! A79 A(4,14,8) 49.2325 -DE/DX = 0.0 ! ! A80 A(4,14,15) 131.079 -DE/DX = 0.0 ! ! A81 A(7,14,8) 43.5907 -DE/DX = 0.0 ! ! A82 A(7,14,12) 127.3223 -DE/DX = 0.0 ! ! A83 A(7,14,15) 87.0837 -DE/DX = 0.0 ! ! A84 A(7,14,16) 82.2587 -DE/DX = 0.0 ! ! A85 A(8,14,15) 85.5515 -DE/DX = 0.0 ! ! A86 A(8,14,16) 122.6636 -DE/DX = 0.0 ! ! A87 A(12,14,15) 119.0055 -DE/DX = 0.0 ! ! A88 A(12,14,16) 118.8741 -DE/DX = 0.0 ! ! A89 A(15,14,16) 113.8215 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4736 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8332 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -79.5578 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -99.9383 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.0896 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7828 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 134.0583 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 113.6778 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -92.4029 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 67.2904 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) 23.5658 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) 3.1853 -DE/DX = 0.0 ! ! D13 D(13,1,4,5) -131.4631 -DE/DX = 0.0 ! ! D14 D(13,1,4,6) 28.2301 -DE/DX = 0.0 ! ! D15 D(13,1,4,14) -15.4944 -DE/DX = 0.0 ! ! D16 D(13,1,4,16) -35.8749 -DE/DX = 0.0 ! ! D17 D(3,1,12,6) -146.0846 -DE/DX = 0.0 ! ! D18 D(3,1,12,8) -172.3783 -DE/DX = 0.0 ! ! D19 D(3,1,12,14) -123.4832 -DE/DX = 0.0 ! ! D20 D(10,1,12,6) -118.6718 -DE/DX = 0.0 ! ! D21 D(10,1,12,8) -144.9655 -DE/DX = 0.0 ! ! D22 D(10,1,12,14) -96.0704 -DE/DX = 0.0 ! ! D23 D(11,1,12,6) -177.594 -DE/DX = 0.0 ! ! D24 D(11,1,12,8) 156.1123 -DE/DX = 0.0 ! ! D25 D(11,1,12,14) -154.9926 -DE/DX = 0.0 ! ! D26 D(1,2,9,12) -116.2655 -DE/DX = 0.0 ! ! D27 D(1,4,6,7) -177.7629 -DE/DX = 0.0 ! ! D28 D(1,4,6,8) 35.8095 -DE/DX = 0.0 ! ! D29 D(1,4,6,15) -67.3098 -DE/DX = 0.0 ! ! D30 D(5,4,6,7) -18.0699 -DE/DX = 0.0 ! ! D31 D(5,4,6,8) -164.4974 -DE/DX = 0.0 ! ! D32 D(5,4,6,15) 92.3832 -DE/DX = 0.0 ! ! D33 D(9,4,6,7) -134.0495 -DE/DX = 0.0 ! ! D34 D(9,4,6,8) 79.523 -DE/DX = 0.0 ! ! D35 D(9,4,6,15) -23.5964 -DE/DX = 0.0 ! ! D36 D(10,4,6,7) -113.6717 -DE/DX = 0.0 ! ! D37 D(10,4,6,8) 99.9008 -DE/DX = 0.0 ! ! D38 D(10,4,6,15) -3.2185 -DE/DX = 0.0 ! ! D39 D(5,4,9,2) 141.0857 -DE/DX = 0.0 ! ! D40 D(5,4,9,3) 82.1626 -DE/DX = 0.0 ! ! D41 D(5,4,9,11) 113.6598 -DE/DX = 0.0 ! ! D42 D(6,4,9,2) -96.07 -DE/DX = 0.0 ! ! D43 D(6,4,9,3) -154.9931 -DE/DX = 0.0 ! ! D44 D(6,4,9,11) -123.4959 -DE/DX = 0.0 ! ! D45 D(14,4,9,2) -118.6714 -DE/DX = 0.0 ! ! D46 D(14,4,9,3) -177.5945 -DE/DX = 0.0 ! ! D47 D(14,4,9,11) -146.0973 -DE/DX = 0.0 ! ! D48 D(16,4,9,2) -144.9626 -DE/DX = 0.0 ! ! D49 D(16,4,9,3) 156.1143 -DE/DX = 0.0 ! ! D50 D(16,4,9,11) -172.3885 -DE/DX = 0.0 ! ! D51 D(9,4,10,1) -51.7282 -DE/DX = 0.0 ! ! D52 D(5,4,12,2) 138.636 -DE/DX = 0.0 ! ! D53 D(5,4,12,8) -138.6344 -DE/DX = 0.0 ! ! D54 D(5,4,12,13) 180.0125 -DE/DX = 0.0 ! ! D55 D(10,4,12,2) 97.2608 -DE/DX = 0.0 ! ! D56 D(10,4,12,8) -180.0096 -DE/DX = 0.0 ! ! D57 D(10,4,12,13) 138.6373 -DE/DX = 0.0 ! ! D58 D(16,4,12,2) -180.0074 -DE/DX = 0.0 ! ! D59 D(16,4,12,8) -97.2778 -DE/DX = 0.0 ! ! D60 D(16,4,12,13) -138.631 -DE/DX = 0.0 ! ! D61 D(1,4,14,7) 154.9873 -DE/DX = 0.0 ! ! D62 D(1,4,14,8) 96.0652 -DE/DX = 0.0 ! ! D63 D(1,4,14,15) 123.5122 -DE/DX = 0.0 ! ! D64 D(5,4,14,7) -82.1723 -DE/DX = 0.0 ! ! D65 D(5,4,14,8) -141.0944 -DE/DX = 0.0 ! ! D66 D(5,4,14,15) -113.6473 -DE/DX = 0.0 ! ! D67 D(9,4,14,7) 177.5665 -DE/DX = 0.0 ! ! D68 D(9,4,14,8) 118.6444 -DE/DX = 0.0 ! ! D69 D(9,4,14,15) 146.0914 -DE/DX = 0.0 ! ! D70 D(10,4,14,7) -156.1414 -DE/DX = 0.0 ! ! D71 D(10,4,14,8) 144.9365 -DE/DX = 0.0 ! ! D72 D(10,4,14,15) 172.3835 -DE/DX = 0.0 ! ! D73 D(7,6,12,1) 146.0995 -DE/DX = 0.0 ! ! D74 D(7,6,12,2) 172.3915 -DE/DX = 0.0 ! ! D75 D(7,6,12,9) 123.5218 -DE/DX = 0.0 ! ! D76 D(7,6,12,13) -113.6374 -DE/DX = 0.0 ! ! D77 D(15,6,12,1) 177.568 -DE/DX = 0.0 ! ! D78 D(15,6,12,2) -156.14 -DE/DX = 0.0 ! ! D79 D(15,6,12,9) 154.9903 -DE/DX = 0.0 ! ! D80 D(15,6,12,13) -82.1689 -DE/DX = 0.0 ! ! D81 D(16,6,12,1) 118.6495 -DE/DX = 0.0 ! ! D82 D(16,6,12,2) 144.9415 -DE/DX = 0.0 ! ! D83 D(16,6,12,9) 96.0718 -DE/DX = 0.0 ! ! D84 D(16,6,12,13) -141.0874 -DE/DX = 0.0 ! ! D85 D(14,6,16,4) -116.2829 -DE/DX = 0.0 ! ! D86 D(6,8,12,14) -51.7245 -DE/DX = 0.0 ! ! D87 D(3,9,12,6) 23.5582 -DE/DX = 0.0 ! ! D88 D(3,9,12,8) 3.175 -DE/DX = 0.0 ! ! D89 D(3,9,12,13) -92.4121 -DE/DX = 0.0 ! ! D90 D(3,9,12,14) 67.287 -DE/DX = 0.0 ! ! D91 D(10,9,12,6) -79.5589 -DE/DX = 0.0 ! ! D92 D(10,9,12,8) -99.942 -DE/DX = 0.0 ! ! D93 D(10,9,12,13) 164.4708 -DE/DX = 0.0 ! ! D94 D(10,9,12,14) -35.83 -DE/DX = 0.0 ! ! D95 D(11,9,12,6) 134.0423 -DE/DX = 0.0 ! ! D96 D(11,9,12,8) 113.6591 -DE/DX = 0.0 ! ! D97 D(11,9,12,13) 18.072 -DE/DX = 0.0 ! ! D98 D(11,9,12,14) 177.7711 -DE/DX = 0.0 ! ! D99 D(1,12,14,7) -23.5963 -DE/DX = 0.0 ! ! D100 D(1,12,14,15) -134.0564 -DE/DX = 0.0 ! ! D101 D(1,12,14,16) 79.5239 -DE/DX = 0.0 ! ! D102 D(2,12,14,7) -3.2182 -DE/DX = 0.0 ! ! D103 D(2,12,14,15) -113.6784 -DE/DX = 0.0 ! ! D104 D(2,12,14,16) 99.9019 -DE/DX = 0.0 ! ! D105 D(9,12,14,7) -67.3116 -DE/DX = 0.0 ! ! D106 D(9,12,14,15) -177.7718 -DE/DX = 0.0 ! ! D107 D(9,12,14,16) 35.8086 -DE/DX = 0.0 ! ! D108 D(13,12,14,7) 92.3879 -DE/DX = 0.0 ! ! D109 D(13,12,14,15) -18.0723 -DE/DX = 0.0 ! ! D110 D(13,12,14,16) -164.492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RHF|3-21G|C6H10|KM1710|29-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,-0.2275333526,0.2949943985,-0.4913077086|H,-1.2108853364,- 0.1369253654,-0.47215914|H,-0.2202102069,1.349746597,-0.7039651489|C,0 .8395528798,-0.4854110556,-0.918177058|H,1.7593912022,0.0090488218,-1. 1767505688|C,0.8846022926,-1.8417276227,-0.6208656385|H,1.7397392225,- 2.4160119207,-0.9318753221|H,-0.0325579613,-2.4008668423,-0.6090308072 |C,0.0490409544,0.3177173714,1.5097572294|H,0.9660923049,0.8769259865, 1.4983690757|H,-0.8061856057,0.8917959177,1.8208011965|C,0.0943926099, -1.0385863686,1.8071031087|H,-0.8253430297,-1.5332172169,2.0657044805| C,1.1616430527,-1.8188515256,1.3803994359|H,1.1545781498,-2.8736528812 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 14:24:19 2012.