Entering Link 1 = C:\G09W\l1.exe PID= 3976. 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 05-Mar-2013 ****************************************** %mem=700MW %chk=H:\Third year computational\Bearpark\Cope rearrangement\chair_transition_fr ozen_bond.chk -------------------------------- # opt=(ts,modredundant) hf/3-21g -------------------------------- 1/5=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.06963 -1.20976 -0.25316 H 1.36199 -2.12977 0.21812 H 0.90054 -1.27641 -1.31066 C 1.443 0.00149 0.30566 C 1.08164 1.20663 -0.25367 H 1.80876 -0.00003 1.31757 H 1.36406 2.12863 0.21945 H 0.89415 1.27377 -1.30762 C -1.07127 -1.20872 0.25336 H -1.36399 -2.12837 -0.21844 H -0.90477 -1.27541 1.31128 C -1.44231 0.00292 -0.30604 C -1.08076 1.2076 0.254 H -1.80518 0.00218 -1.31899 H -1.36086 2.12996 -0.21976 H -0.89429 1.27447 1.30814 The following ModRedundant input section has been read: B 5 13 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 estimate D2E/DX2 ! ! R2 R(1,3) 1.073 estimate D2E/DX2 ! ! R3 R(1,4) 1.3852 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.6014 estimate D2E/DX2 ! ! R6 R(1,11) 2.5199 estimate D2E/DX2 ! ! R7 R(1,12) 2.7898 estimate D2E/DX2 ! ! R8 R(2,9) 2.602 estimate D2E/DX2 ! ! R9 R(3,9) 2.5177 estimate D2E/DX2 ! ! R10 R(3,12) 2.8522 estimate D2E/DX2 ! ! R11 R(4,5) 1.3769 estimate D2E/DX2 ! ! R12 R(4,6) 1.076 estimate D2E/DX2 ! ! R13 R(4,9) 2.7909 estimate D2E/DX2 ! ! R14 R(4,11) 2.8555 estimate D2E/DX2 ! ! R15 R(4,13) 2.7976 estimate D2E/DX2 ! ! R16 R(4,16) 2.844 estimate D2E/DX2 ! ! R17 R(5,7) 1.0741 estimate D2E/DX2 ! ! R18 R(5,8) 1.0726 estimate D2E/DX2 ! ! R19 R(5,12) 2.7968 estimate D2E/DX2 ! ! R20 R(5,13) 2.2212 calc D2E/DXDY, step= 0.0026 ! ! R21 R(5,15) 2.6114 estimate D2E/DX2 ! ! R22 R(5,16) 2.5196 estimate D2E/DX2 ! ! R23 R(7,13) 2.6128 estimate D2E/DX2 ! ! R24 R(8,12) 2.8421 estimate D2E/DX2 ! ! R25 R(8,13) 2.5186 estimate D2E/DX2 ! ! R26 R(9,10) 1.0743 estimate D2E/DX2 ! ! R27 R(9,11) 1.073 estimate D2E/DX2 ! ! R28 R(9,12) 1.3852 estimate D2E/DX2 ! ! R29 R(12,13) 1.3768 estimate D2E/DX2 ! ! R30 R(12,14) 1.076 estimate D2E/DX2 ! ! R31 R(13,15) 1.0741 estimate D2E/DX2 ! ! R32 R(13,16) 1.0726 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9647 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9026 estimate D2E/DX2 ! ! A3 A(2,1,10) 86.9233 estimate D2E/DX2 ! ! A4 A(2,1,11) 85.3289 estimate D2E/DX2 ! ! A5 A(2,1,12) 128.7285 estimate D2E/DX2 ! ! A6 A(3,1,4) 119.6288 estimate D2E/DX2 ! ! A7 A(3,1,10) 81.0141 estimate D2E/DX2 ! ! A8 A(3,1,11) 119.1288 estimate D2E/DX2 ! ! A9 A(4,1,10) 123.7477 estimate D2E/DX2 ! ! A10 A(4,1,12) 82.5449 estimate D2E/DX2 ! ! A11 A(10,1,11) 41.3705 estimate D2E/DX2 ! ! A12 A(10,1,12) 46.4842 estimate D2E/DX2 ! ! A13 A(11,1,12) 46.9704 estimate D2E/DX2 ! ! A14 A(1,4,5) 122.0548 estimate D2E/DX2 ! ! A15 A(1,4,6) 118.0205 estimate D2E/DX2 ! ! A16 A(1,4,13) 97.26 estimate D2E/DX2 ! ! A17 A(1,4,16) 108.1842 estimate D2E/DX2 ! ! A18 A(5,4,6) 118.1956 estimate D2E/DX2 ! ! A19 A(5,4,9) 97.7875 estimate D2E/DX2 ! ! A20 A(5,4,11) 108.5831 estimate D2E/DX2 ! ! A21 A(6,4,9) 108.8595 estimate D2E/DX2 ! ! A22 A(6,4,11) 86.9995 estimate D2E/DX2 ! ! A23 A(6,4,13) 108.9426 estimate D2E/DX2 ! ! A24 A(6,4,16) 87.0475 estimate D2E/DX2 ! ! A25 A(9,4,13) 51.237 estimate D2E/DX2 ! ! A26 A(9,4,16) 57.338 estimate D2E/DX2 ! ! A27 A(11,4,13) 57.1514 estimate D2E/DX2 ! ! A28 A(11,4,16) 53.1525 estimate D2E/DX2 ! ! A29 A(4,5,7) 120.2243 estimate D2E/DX2 ! ! A30 A(4,5,8) 119.9883 estimate D2E/DX2 ! ! A31 A(4,5,12) 82.3997 estimate D2E/DX2 ! ! A32 A(4,5,15) 123.3443 estimate D2E/DX2 ! ! A33 A(7,5,8) 115.1543 estimate D2E/DX2 ! ! A34 A(7,5,12) 127.9504 estimate D2E/DX2 ! ! A35 A(7,5,15) 86.371 estimate D2E/DX2 ! ! A36 A(7,5,16) 84.8392 estimate D2E/DX2 ! ! A37 A(8,5,15) 80.0455 estimate D2E/DX2 ! ! A38 A(8,5,16) 118.0555 estimate D2E/DX2 ! ! A39 A(12,5,15) 46.2386 estimate D2E/DX2 ! ! A40 A(12,5,16) 46.8006 estimate D2E/DX2 ! ! A41 A(15,5,16) 41.3161 estimate D2E/DX2 ! ! A42 A(2,9,3) 41.3812 estimate D2E/DX2 ! ! A43 A(2,9,4) 46.4707 estimate D2E/DX2 ! ! A44 A(2,9,10) 86.8949 estimate D2E/DX2 ! ! A45 A(2,9,11) 81.1559 estimate D2E/DX2 ! ! A46 A(2,9,12) 123.6879 estimate D2E/DX2 ! ! A47 A(3,9,4) 46.9792 estimate D2E/DX2 ! ! A48 A(3,9,10) 85.2712 estimate D2E/DX2 ! ! A49 A(3,9,11) 119.2934 estimate D2E/DX2 ! ! A50 A(4,9,10) 128.6772 estimate D2E/DX2 ! ! A51 A(4,9,12) 82.5063 estimate D2E/DX2 ! ! A52 A(10,9,11) 114.9656 estimate D2E/DX2 ! ! A53 A(10,9,12) 119.8994 estimate D2E/DX2 ! ! A54 A(11,9,12) 119.6107 estimate D2E/DX2 ! ! A55 A(1,12,5) 51.2571 estimate D2E/DX2 ! ! A56 A(1,12,8) 57.3733 estimate D2E/DX2 ! ! A57 A(1,12,13) 97.8269 estimate D2E/DX2 ! ! A58 A(1,12,14) 108.7351 estimate D2E/DX2 ! ! A59 A(3,12,5) 57.204 estimate D2E/DX2 ! ! A60 A(3,12,8) 53.2118 estimate D2E/DX2 ! ! A61 A(3,12,13) 108.6649 estimate D2E/DX2 ! ! A62 A(3,12,14) 86.8539 estimate D2E/DX2 ! ! A63 A(5,12,9) 97.3062 estimate D2E/DX2 ! ! A64 A(5,12,14) 108.8001 estimate D2E/DX2 ! ! A65 A(8,12,9) 108.2549 estimate D2E/DX2 ! ! A66 A(8,12,14) 86.8922 estimate D2E/DX2 ! ! A67 A(9,12,13) 122.0562 estimate D2E/DX2 ! ! A68 A(9,12,14) 118.0298 estimate D2E/DX2 ! ! A69 A(13,12,14) 118.1703 estimate D2E/DX2 ! ! A70 A(4,13,7) 46.2196 estimate D2E/DX2 ! ! A71 A(4,13,8) 46.7962 estimate D2E/DX2 ! ! A72 A(4,13,12) 82.3676 estimate D2E/DX2 ! ! A73 A(4,13,15) 127.8514 estimate D2E/DX2 ! ! A74 A(7,13,8) 41.307 estimate D2E/DX2 ! ! A75 A(7,13,12) 123.2832 estimate D2E/DX2 ! ! A76 A(7,13,15) 86.3002 estimate D2E/DX2 ! ! A77 A(7,13,16) 80.1158 estimate D2E/DX2 ! ! A78 A(8,13,15) 84.7464 estimate D2E/DX2 ! ! A79 A(8,13,16) 118.1258 estimate D2E/DX2 ! ! A80 A(12,13,15) 120.2304 estimate D2E/DX2 ! ! A81 A(12,13,16) 119.9977 estimate D2E/DX2 ! ! A82 A(15,13,16) 115.1699 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.3523 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -14.6117 estimate D2E/DX2 ! ! D3 D(2,1,4,13) -130.6195 estimate D2E/DX2 ! ! D4 D(2,1,4,16) -111.1225 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 28.1255 estimate D2E/DX2 ! ! D6 D(3,1,4,6) -167.1339 estimate D2E/DX2 ! ! D7 D(3,1,4,13) 76.8583 estimate D2E/DX2 ! ! D8 D(3,1,4,16) 96.3553 estimate D2E/DX2 ! ! D9 D(10,1,4,5) -71.3073 estimate D2E/DX2 ! ! D10 D(10,1,4,6) 93.4334 estimate D2E/DX2 ! ! D11 D(10,1,4,13) -22.5744 estimate D2E/DX2 ! ! D12 D(10,1,4,16) -3.0775 estimate D2E/DX2 ! ! D13 D(12,1,4,5) -48.6138 estimate D2E/DX2 ! ! D14 D(12,1,4,6) 116.1269 estimate D2E/DX2 ! ! D15 D(12,1,4,13) 0.1191 estimate D2E/DX2 ! ! D16 D(12,1,4,16) 19.6161 estimate D2E/DX2 ! ! D17 D(2,1,12,5) 146.3164 estimate D2E/DX2 ! ! D18 D(2,1,12,8) 172.3299 estimate D2E/DX2 ! ! D19 D(2,1,12,13) 122.4104 estimate D2E/DX2 ! ! D20 D(2,1,12,14) -114.235 estimate D2E/DX2 ! ! D21 D(4,1,12,5) 23.6636 estimate D2E/DX2 ! ! D22 D(4,1,12,8) 49.6771 estimate D2E/DX2 ! ! D23 D(4,1,12,13) -0.2423 estimate D2E/DX2 ! ! D24 D(4,1,12,14) 123.1122 estimate D2E/DX2 ! ! D25 D(10,1,12,5) 177.4092 estimate D2E/DX2 ! ! D26 D(10,1,12,8) -156.5773 estimate D2E/DX2 ! ! D27 D(10,1,12,13) 153.5033 estimate D2E/DX2 ! ! D28 D(10,1,12,14) -83.1422 estimate D2E/DX2 ! ! D29 D(11,1,12,5) 119.3688 estimate D2E/DX2 ! ! D30 D(11,1,12,8) 145.3823 estimate D2E/DX2 ! ! D31 D(11,1,12,13) 95.4629 estimate D2E/DX2 ! ! D32 D(11,1,12,14) -141.1826 estimate D2E/DX2 ! ! D33 D(1,3,9,12) 115.6581 estimate D2E/DX2 ! ! D34 D(1,4,5,7) 178.2886 estimate D2E/DX2 ! ! D35 D(1,4,5,8) -27.001 estimate D2E/DX2 ! ! D36 D(1,4,5,12) 48.4742 estimate D2E/DX2 ! ! D37 D(1,4,5,15) 71.0927 estimate D2E/DX2 ! ! D38 D(6,4,5,7) 13.5735 estimate D2E/DX2 ! ! D39 D(6,4,5,8) 168.2839 estimate D2E/DX2 ! ! D40 D(6,4,5,12) -116.2409 estimate D2E/DX2 ! ! D41 D(6,4,5,15) -93.6224 estimate D2E/DX2 ! ! D42 D(9,4,5,7) 129.9009 estimate D2E/DX2 ! ! D43 D(9,4,5,8) -75.3887 estimate D2E/DX2 ! ! D44 D(9,4,5,12) 0.0865 estimate D2E/DX2 ! ! D45 D(9,4,5,15) 22.705 estimate D2E/DX2 ! ! D46 D(11,4,5,7) 110.326 estimate D2E/DX2 ! ! D47 D(11,4,5,8) -94.9636 estimate D2E/DX2 ! ! D48 D(11,4,5,12) -19.4885 estimate D2E/DX2 ! ! D49 D(11,4,5,15) 3.1301 estimate D2E/DX2 ! ! D50 D(5,4,9,2) 153.5378 estimate D2E/DX2 ! ! D51 D(5,4,9,3) 95.4794 estimate D2E/DX2 ! ! D52 D(5,4,9,10) 122.4221 estimate D2E/DX2 ! ! D53 D(5,4,9,12) -0.1746 estimate D2E/DX2 ! ! D54 D(6,4,9,2) -83.0506 estimate D2E/DX2 ! ! D55 D(6,4,9,3) -141.1089 estimate D2E/DX2 ! ! D56 D(6,4,9,10) -114.1662 estimate D2E/DX2 ! ! D57 D(6,4,9,12) 123.2371 estimate D2E/DX2 ! ! D58 D(13,4,9,2) 177.414 estimate D2E/DX2 ! ! D59 D(13,4,9,3) 119.3557 estimate D2E/DX2 ! ! D60 D(13,4,9,10) 146.2984 estimate D2E/DX2 ! ! D61 D(13,4,9,12) 23.7017 estimate D2E/DX2 ! ! D62 D(16,4,9,2) -156.5737 estimate D2E/DX2 ! ! D63 D(16,4,9,3) 145.368 estimate D2E/DX2 ! ! D64 D(16,4,9,10) 172.3107 estimate D2E/DX2 ! ! D65 D(16,4,9,12) 49.714 estimate D2E/DX2 ! ! D66 D(9,4,11,1) 54.0715 estimate D2E/DX2 ! ! D67 D(1,4,13,7) -153.7876 estimate D2E/DX2 ! ! D68 D(1,4,13,8) -95.6117 estimate D2E/DX2 ! ! D69 D(1,4,13,12) -0.2414 estimate D2E/DX2 ! ! D70 D(1,4,13,15) -122.8704 estimate D2E/DX2 ! ! D71 D(6,4,13,7) 83.2271 estimate D2E/DX2 ! ! D72 D(6,4,13,8) 141.4031 estimate D2E/DX2 ! ! D73 D(6,4,13,12) -123.2267 estimate D2E/DX2 ! ! D74 D(6,4,13,15) 114.1443 estimate D2E/DX2 ! ! D75 D(9,4,13,7) -177.4085 estimate D2E/DX2 ! ! D76 D(9,4,13,8) -119.2326 estimate D2E/DX2 ! ! D77 D(9,4,13,12) -23.8623 estimate D2E/DX2 ! ! D78 D(9,4,13,15) -146.4913 estimate D2E/DX2 ! ! D79 D(11,4,13,7) 156.5206 estimate D2E/DX2 ! ! D80 D(11,4,13,8) -145.3035 estimate D2E/DX2 ! ! D81 D(11,4,13,12) -49.9332 estimate D2E/DX2 ! ! D82 D(11,4,13,15) -172.5622 estimate D2E/DX2 ! ! D83 D(4,5,12,1) -23.8241 estimate D2E/DX2 ! ! D84 D(4,5,12,3) -49.8968 estimate D2E/DX2 ! ! D85 D(4,5,12,9) -0.174 estimate D2E/DX2 ! ! D86 D(4,5,12,14) -123.139 estimate D2E/DX2 ! ! D87 D(7,5,12,1) -146.5056 estimate D2E/DX2 ! ! D88 D(7,5,12,3) -172.5784 estimate D2E/DX2 ! ! D89 D(7,5,12,9) -122.8556 estimate D2E/DX2 ! ! D90 D(7,5,12,14) 114.1795 estimate D2E/DX2 ! ! D91 D(15,5,12,1) -177.4103 estimate D2E/DX2 ! ! D92 D(15,5,12,3) 156.517 estimate D2E/DX2 ! ! D93 D(15,5,12,9) -153.7602 estimate D2E/DX2 ! ! D94 D(15,5,12,14) 83.2748 estimate D2E/DX2 ! ! D95 D(16,5,12,1) -119.233 estimate D2E/DX2 ! ! D96 D(16,5,12,3) -145.3058 estimate D2E/DX2 ! ! D97 D(16,5,12,9) -95.583 estimate D2E/DX2 ! ! D98 D(16,5,12,14) 141.4521 estimate D2E/DX2 ! ! D99 D(13,5,16,4) 115.5582 estimate D2E/DX2 ! ! D100 D(5,8,12,13) 54.7319 estimate D2E/DX2 ! ! D101 D(2,9,12,5) -22.6138 estimate D2E/DX2 ! ! D102 D(2,9,12,8) -3.1122 estimate D2E/DX2 ! ! D103 D(2,9,12,13) -71.4174 estimate D2E/DX2 ! ! D104 D(2,9,12,14) 93.2566 estimate D2E/DX2 ! ! D105 D(4,9,12,5) 0.0858 estimate D2E/DX2 ! ! D106 D(4,9,12,8) 19.5874 estimate D2E/DX2 ! ! D107 D(4,9,12,13) -48.7177 estimate D2E/DX2 ! ! D108 D(4,9,12,14) 115.9562 estimate D2E/DX2 ! ! D109 D(10,9,12,5) -130.5654 estimate D2E/DX2 ! ! D110 D(10,9,12,8) -111.0638 estimate D2E/DX2 ! ! D111 D(10,9,12,13) -179.3689 estimate D2E/DX2 ! ! D112 D(10,9,12,14) -14.695 estimate D2E/DX2 ! ! D113 D(11,9,12,5) 76.9601 estimate D2E/DX2 ! ! D114 D(11,9,12,8) 96.4617 estimate D2E/DX2 ! ! D115 D(11,9,12,13) 28.1566 estimate D2E/DX2 ! ! D116 D(11,9,12,14) -167.1695 estimate D2E/DX2 ! ! D117 D(1,12,13,4) 0.12 estimate D2E/DX2 ! ! D118 D(1,12,13,7) 22.7478 estimate D2E/DX2 ! ! D119 D(1,12,13,15) 129.797 estimate D2E/DX2 ! ! D120 D(1,12,13,16) -75.4082 estimate D2E/DX2 ! ! D121 D(3,12,13,4) -19.4582 estimate D2E/DX2 ! ! D122 D(3,12,13,7) 3.1695 estimate D2E/DX2 ! ! D123 D(3,12,13,15) 110.2188 estimate D2E/DX2 ! ! D124 D(3,12,13,16) -94.9865 estimate D2E/DX2 ! ! D125 D(9,12,13,4) 48.5807 estimate D2E/DX2 ! ! D126 D(9,12,13,7) 71.2084 estimate D2E/DX2 ! ! D127 D(9,12,13,15) 178.2576 estimate D2E/DX2 ! ! D128 D(9,12,13,16) -26.9476 estimate D2E/DX2 ! ! D129 D(14,12,13,4) -116.0727 estimate D2E/DX2 ! ! D130 D(14,12,13,7) -93.4449 estimate D2E/DX2 ! ! D131 D(14,12,13,15) 13.6043 estimate D2E/DX2 ! ! D132 D(14,12,13,16) 168.399 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069626 -1.209761 -0.253163 2 1 0 1.361990 -2.129766 0.218116 3 1 0 0.900544 -1.276411 -1.310659 4 6 0 1.442999 0.001488 0.305658 5 6 0 1.081644 1.206633 -0.253670 6 1 0 1.808756 -0.000029 1.317573 7 1 0 1.364063 2.128632 0.219451 8 1 0 0.894152 1.273767 -1.307624 9 6 0 -1.071265 -1.208717 0.253362 10 1 0 -1.363986 -2.128371 -0.218438 11 1 0 -0.904775 -1.275412 1.311281 12 6 0 -1.442313 0.002918 -0.306036 13 6 0 -1.080760 1.207603 0.254002 14 1 0 -1.805183 0.002179 -1.318989 15 1 0 -1.360860 2.129962 -0.219764 16 1 0 -0.894285 1.274468 1.308139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.072999 1.810607 0.000000 4 C 1.385212 2.134588 2.130671 0.000000 5 C 2.416424 3.381232 2.704723 1.376881 0.000000 6 H 2.115886 2.438070 3.059673 1.075989 2.110338 7 H 3.384512 4.258399 3.761702 2.130353 1.074098 8 H 2.703810 3.759095 2.550188 2.126642 1.072604 9 C 2.199997 2.601981 2.517692 2.790853 3.275059 10 H 2.601445 2.760711 2.654596 3.562322 4.135771 11 H 2.519931 2.657659 3.183354 2.855485 3.543370 12 C 2.789843 3.561908 2.852179 2.949440 2.796789 13 C 3.274908 4.135982 3.541758 2.797632 2.221198 14 H 3.296863 4.115685 2.992627 3.631827 3.304449 15 H 4.130633 5.074538 4.231710 3.559228 2.611420 16 H 3.530723 4.227025 4.072652 2.844002 2.519552 6 7 8 9 10 6 H 0.000000 7 H 2.436149 0.000000 8 H 3.057894 1.812062 0.000000 9 C 3.299696 4.131570 3.530194 0.000000 10 H 4.117700 5.075044 4.226116 1.074264 0.000000 11 H 2.998314 4.234056 4.073464 1.073014 1.810650 12 C 3.633946 3.559571 2.842060 1.385158 2.134526 13 C 3.307394 2.612785 2.518596 2.416339 3.381145 14 H 4.473479 4.114939 2.983868 2.115937 2.438260 15 H 4.116641 2.760094 2.646051 3.384448 4.258335 16 H 2.988455 2.648579 3.168710 2.703717 3.759039 11 12 13 14 15 11 H 0.000000 12 C 2.130443 0.000000 13 C 2.704473 1.376819 0.000000 14 H 3.059623 1.075987 2.110009 0.000000 15 H 3.761473 2.130351 1.074084 2.435812 0.000000 16 H 2.549904 2.126673 1.072590 3.057819 1.812195 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069626 1.209761 0.253163 2 1 0 1.361990 2.129766 -0.218116 3 1 0 0.900544 1.276411 1.310659 4 6 0 1.442999 -0.001488 -0.305658 5 6 0 1.081644 -1.206633 0.253670 6 1 0 1.808756 0.000029 -1.317573 7 1 0 1.364063 -2.128632 -0.219451 8 1 0 0.894152 -1.273767 1.307624 9 6 0 -1.071265 1.208717 -0.253362 10 1 0 -1.363986 2.128371 0.218438 11 1 0 -0.904775 1.275412 -1.311281 12 6 0 -1.442313 -0.002918 0.306036 13 6 0 -1.080760 -1.207603 -0.254002 14 1 0 -1.805183 -0.002179 1.318989 15 1 0 -1.360860 -2.129962 0.219764 16 1 0 -0.894285 -1.274468 -1.308139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5603884 3.6419155 2.3210478 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4735372530 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) = -231.614781934 A.U. after 12 cycles Convg = 0.2888D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17106 -11.17031 -11.16929 -11.16862 -11.15309 Alpha occ. eigenvalues -- -11.15307 -1.08899 -1.03983 -0.93933 -0.87984 Alpha occ. eigenvalues -- -0.75782 -0.74715 -0.65307 -0.63720 -0.60319 Alpha occ. eigenvalues -- -0.57920 -0.52963 -0.51296 -0.50407 -0.49579 Alpha occ. eigenvalues -- -0.47941 -0.30396 -0.29875 Alpha virt. eigenvalues -- 0.15560 0.17019 0.28187 0.28805 0.31340 Alpha virt. eigenvalues -- 0.31886 0.32721 0.32973 0.37685 0.38193 Alpha virt. eigenvalues -- 0.38749 0.38760 0.41730 0.53980 0.54001 Alpha virt. eigenvalues -- 0.58276 0.58698 0.87454 0.88064 0.88601 Alpha virt. eigenvalues -- 0.93183 0.98261 0.99773 1.06095 1.07126 Alpha virt. eigenvalues -- 1.07196 1.08273 1.11518 1.13342 1.18158 Alpha virt. eigenvalues -- 1.24146 1.30048 1.30393 1.31631 1.33924 Alpha virt. eigenvalues -- 1.34773 1.38100 1.40367 1.41029 1.43298 Alpha virt. eigenvalues -- 1.46188 1.51180 1.60763 1.64618 1.65747 Alpha virt. eigenvalues -- 1.75804 1.85955 1.97025 2.23003 2.26058 Alpha virt. eigenvalues -- 2.65540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300715 0.389481 0.396612 0.434331 -0.105575 -0.040614 2 H 0.389481 0.471555 -0.023643 -0.046011 0.003062 -0.002124 3 H 0.396612 -0.023643 0.470285 -0.051643 0.000650 0.002181 4 C 0.434331 -0.046011 -0.051643 5.271428 0.448123 0.405792 5 C -0.105575 0.003062 0.000650 0.448123 5.301102 -0.040951 6 H -0.040614 -0.002124 0.002181 0.405792 -0.040951 0.463805 7 H 0.003030 -0.000058 -0.000016 -0.046410 0.390133 -0.002129 8 H 0.000542 -0.000015 0.001806 -0.051838 0.397686 0.002194 9 C 0.106010 -0.006822 -0.011813 -0.035899 -0.016655 0.000156 10 H -0.006856 -0.000028 -0.000223 0.000504 0.000123 -0.000007 11 H -0.011707 -0.000221 0.000509 -0.003511 0.000316 0.000250 12 C -0.036033 0.000505 -0.003557 -0.037557 -0.034677 0.000023 13 C -0.016659 0.000123 0.000317 -0.034579 0.086690 0.000100 14 H 0.000158 -0.000007 0.000255 0.000025 0.000100 0.000003 15 H 0.000116 0.000000 -0.000005 0.000477 -0.005892 -0.000007 16 H 0.000312 -0.000005 0.000002 -0.003706 -0.011121 0.000259 7 8 9 10 11 12 1 C 0.003030 0.000542 0.106010 -0.006856 -0.011707 -0.036033 2 H -0.000058 -0.000015 -0.006822 -0.000028 -0.000221 0.000505 3 H -0.000016 0.001806 -0.011813 -0.000223 0.000509 -0.003557 4 C -0.046410 -0.051838 -0.035899 0.000504 -0.003511 -0.037557 5 C 0.390133 0.397686 -0.016655 0.000123 0.000316 -0.034677 6 H -0.002129 0.002194 0.000156 -0.000007 0.000250 0.000023 7 H 0.470341 -0.023539 0.000116 0.000000 -0.000005 0.000478 8 H -0.023539 0.468577 0.000311 -0.000005 0.000002 -0.003742 9 C 0.000116 0.000311 5.300752 0.389474 0.396589 0.434313 10 H 0.000000 -0.000005 0.389474 0.471602 -0.023640 -0.046030 11 H -0.000005 0.000002 0.396589 -0.023640 0.470239 -0.051664 12 C 0.000478 -0.003742 0.434313 -0.046030 -0.051664 5.271654 13 C -0.005853 -0.011184 -0.105623 0.003065 0.000636 0.448150 14 H -0.000007 0.000263 -0.040608 -0.002127 0.002183 0.405793 15 H -0.000049 -0.000242 0.003030 -0.000058 -0.000015 -0.046423 16 H -0.000239 0.000502 0.000540 -0.000015 0.001808 -0.051814 13 14 15 16 1 C -0.016659 0.000158 0.000116 0.000312 2 H 0.000123 -0.000007 0.000000 -0.000005 3 H 0.000317 0.000255 -0.000005 0.000002 4 C -0.034579 0.000025 0.000477 -0.003706 5 C 0.086690 0.000100 -0.005892 -0.011121 6 H 0.000100 0.000003 -0.000007 0.000259 7 H -0.005853 -0.000007 -0.000049 -0.000239 8 H -0.011184 0.000263 -0.000242 0.000502 9 C -0.105623 -0.040608 0.003030 0.000540 10 H 0.003065 -0.002127 -0.000058 -0.000015 11 H 0.000636 0.002183 -0.000015 0.001808 12 C 0.448150 0.405793 -0.046423 -0.051814 13 C 5.301125 -0.041013 0.390139 0.397656 14 H -0.041013 0.463902 -0.002127 0.002196 15 H 0.390139 -0.002127 0.470286 -0.023512 16 H 0.397656 0.002196 -0.023512 0.468447 Mulliken atomic charges: 1 1 C -0.413862 2 H 0.214207 3 H 0.218283 4 C -0.249526 5 C -0.413112 6 H 0.211068 7 H 0.214206 8 H 0.218682 9 C -0.413871 10 H 0.214221 11 H 0.218232 12 C -0.249422 13 C -0.413090 14 H 0.211011 15 H 0.214282 16 H 0.218690 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018628 4 C -0.038458 5 C 0.019776 9 C 0.018582 12 C -0.038411 13 C 0.019883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 596.3138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0030 Z= 0.0002 Tot= 0.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9327 YY= -35.6263 ZZ= -36.6015 XY= -0.0060 XZ= -1.9132 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2125 YY= 3.0938 ZZ= 2.1187 XY= -0.0060 XZ= -1.9132 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0257 YYY= -0.1921 ZZZ= 0.0006 XYY= 0.0008 XXY= 0.1948 XXZ= -0.0234 XZZ= -0.0097 YZZ= -0.0146 YYZ= 0.0030 XYZ= 0.0440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.2905 YYYY= -307.8096 ZZZZ= -87.0906 XXXY= -0.0439 XXXZ= -13.6980 YYYX= -0.0157 YYYZ= -0.0091 ZZZX= -2.6108 ZZZY= -0.0037 XXYY= -116.7289 XXZZ= -79.1008 YYZZ= -68.7592 XXYZ= -0.0086 YYXZ= -4.1485 ZZXY= -0.0038 N-N= 2.274735372530D+02 E-N=-9.932158625700D+02 KE= 2.311104326515D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014470424 0.000046575 0.003386809 2 1 -0.000029724 -0.000029264 -0.000009052 3 1 0.000081365 -0.000005611 -0.000035880 4 6 0.000059747 -0.000038848 -0.000075440 5 6 -0.008541106 -0.000031940 0.001978912 6 1 -0.000117873 0.000016798 0.000037095 7 1 -0.000044389 0.000015178 0.000002466 8 1 0.000027632 0.000011064 -0.000019147 9 6 0.014391991 0.000018308 -0.003377085 10 1 0.000046826 -0.000016611 0.000015961 11 1 0.000022591 -0.000019787 0.000022547 12 6 -0.000087678 0.000028449 0.000055457 13 6 0.008652795 0.000000076 -0.002019006 14 1 0.000049782 -0.000023067 -0.000023581 15 1 -0.000008410 0.000014017 0.000026404 16 1 -0.000033124 0.000014663 0.000033538 ------------------------------------------------------------------- Cartesian Forces: Max 0.014470424 RMS 0.003521592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003057576 RMS 0.000499751 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006935 RMS(Int)= 0.00028413 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069353 -1.209806 -0.253136 2 1 0 1.361870 -2.129903 0.218185 3 1 0 0.900418 -1.276478 -1.310735 4 6 0 1.442934 0.001525 0.305686 5 6 0 1.081642 1.206695 -0.253673 6 1 0 1.808696 0.000003 1.317599 7 1 0 1.364081 2.128691 0.219439 8 1 0 0.894161 1.273825 -1.307642 9 6 0 -1.070992 -1.208755 0.253338 10 1 0 -1.363867 -2.128503 -0.218505 11 1 0 -0.904642 -1.275495 1.311357 12 6 0 -1.442249 0.002957 -0.306065 13 6 0 -1.080759 1.207667 0.254003 14 1 0 -1.805124 0.002212 -1.319016 15 1 0 -1.360879 2.130022 -0.219755 16 1 0 -0.894296 1.274525 1.308155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074377 0.000000 3 H 1.073080 1.810765 0.000000 4 C 1.385341 2.134763 2.130829 0.000000 5 C 2.416533 3.381429 2.704879 1.376898 0.000000 6 H 2.116005 2.438209 3.059823 1.075989 2.110357 7 H 3.384636 4.258594 3.761861 2.130373 1.074097 8 H 2.703904 3.759290 2.550312 2.126670 1.072617 9 C 2.199452 2.601647 2.517413 2.790582 3.274949 10 H 2.601108 2.760497 2.654411 3.562293 4.135855 11 H 2.519644 2.657464 3.183333 2.855393 3.543432 12 C 2.789577 3.561883 2.852088 2.949326 2.796740 13 C 3.274805 4.136072 3.541814 2.797584 2.221196 14 H 3.296620 4.115672 2.992503 3.631741 3.304414 15 H 4.130568 5.074654 4.231778 3.559207 2.611435 16 H 3.530644 4.227109 4.072739 2.843962 2.519571 6 7 8 9 10 6 H 0.000000 7 H 2.436175 0.000000 8 H 3.057922 1.812071 0.000000 9 C 3.299447 4.131498 3.530112 0.000000 10 H 4.117682 5.075155 4.226197 1.074405 0.000000 11 H 2.998188 4.234131 4.073559 1.073095 1.810798 12 C 3.633860 3.559549 2.842020 1.385283 2.134697 13 C 3.307361 2.612800 2.518615 2.416442 3.381337 14 H 4.473415 4.114927 2.983835 2.116055 2.438396 15 H 4.116630 2.760127 2.646087 3.384566 4.258526 16 H 2.988421 2.648616 3.168750 2.703802 3.759227 11 12 13 14 15 11 H 0.000000 12 C 2.130613 0.000000 13 C 2.704645 1.376836 0.000000 14 H 3.059782 1.075987 2.110028 0.000000 15 H 3.761649 2.130371 1.074083 2.435838 0.000000 16 H 2.550043 2.126699 1.072602 3.057846 1.812204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069362 1.209811 0.253136 2 1 0 1.361887 2.129905 -0.218185 3 1 0 0.900428 1.276484 1.310735 4 6 0 1.442935 -0.001524 -0.305686 5 6 0 1.081633 -1.206690 0.253673 6 1 0 1.808696 -0.000004 -1.317599 7 1 0 1.364065 -2.128689 -0.219439 8 1 0 0.894151 -1.273819 1.307643 9 6 0 -1.070982 1.208777 -0.253338 10 1 0 -1.363851 2.128526 0.218505 11 1 0 -0.904632 1.275514 -1.311357 12 6 0 -1.442249 -0.002933 0.306065 13 6 0 -1.080768 -1.207646 -0.254003 14 1 0 -1.805124 -0.002185 1.319016 15 1 0 -1.360895 -2.129999 0.219755 16 1 0 -0.894305 -1.274506 -1.308155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600053 3.6424187 2.3211719 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4726696139 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) = -231.614797194 A.U. after 8 cycles Convg = 0.4096D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014491144 0.000003579 0.003407138 2 1 -0.000054898 0.000056797 -0.000055955 3 1 0.000100337 -0.000001049 0.000020904 4 6 0.000040549 -0.000005918 -0.000127335 5 6 -0.008460900 -0.000107562 0.001987308 6 1 -0.000119502 0.000013442 0.000035338 7 1 -0.000047481 0.000015264 0.000006535 8 1 0.000019482 0.000009866 -0.000006390 9 6 0.014412623 -0.000033568 -0.003398709 10 1 0.000072424 0.000070972 0.000062969 11 1 0.000003274 -0.000012223 -0.000034154 12 6 -0.000068668 0.000064350 0.000108129 13 6 0.008572638 -0.000075377 -0.002027715 14 1 0.000051387 -0.000026892 -0.000021646 15 1 -0.000005269 0.000014444 0.000022374 16 1 -0.000024853 0.000013876 0.000021209 ------------------------------------------------------------------- Cartesian Forces: Max 0.014491144 RMS 0.003518202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003046424 RMS 0.000496920 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006922 RMS(Int)= 0.00028435 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069625 -1.209825 -0.253165 2 1 0 1.362008 -2.129827 0.218106 3 1 0 0.900555 -1.276468 -1.310675 4 6 0 1.442935 0.001449 0.305686 5 6 0 1.081371 1.206671 -0.253647 6 1 0 1.808697 -0.000062 1.317599 7 1 0 1.363944 2.128761 0.219518 8 1 0 0.894018 1.273852 -1.307699 9 6 0 -1.071264 -1.208779 0.253365 10 1 0 -1.364004 -2.128431 -0.218425 11 1 0 -0.904784 -1.275469 1.311299 12 6 0 -1.442247 0.002880 -0.306064 13 6 0 -1.080488 1.207648 0.253976 14 1 0 -1.805122 0.002147 -1.319016 15 1 0 -1.360739 2.130097 -0.219833 16 1 0 -0.894158 1.274539 1.308214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074238 0.000000 3 H 1.073011 1.810616 0.000000 4 C 1.385228 2.134609 2.130697 0.000000 5 C 2.416524 3.381349 2.704806 1.377004 0.000000 6 H 2.115904 2.438096 3.059699 1.075989 2.110455 7 H 3.384703 4.258589 3.761888 2.130522 1.074236 8 H 2.703985 3.759272 2.550330 2.126813 1.072679 9 C 2.199995 2.601996 2.517711 2.790803 3.274950 10 H 2.601460 2.760743 2.654633 3.562300 4.135698 11 H 2.519950 2.657696 3.183394 2.855444 3.543288 12 C 2.789794 3.561887 2.852138 2.949324 2.796517 13 C 3.274806 4.135917 3.541679 2.797365 2.220657 14 H 3.296829 4.115673 2.992593 3.631739 3.304199 15 H 4.130721 5.074652 4.231792 3.559199 2.611085 16 H 3.530780 4.227094 4.072739 2.843910 2.519272 6 7 8 9 10 6 H 0.000000 7 H 2.436284 0.000000 8 H 3.058052 1.812206 0.000000 9 C 3.299661 4.131653 3.530257 0.000000 10 H 4.117687 5.075153 4.226193 1.074263 0.000000 11 H 2.998280 4.234135 4.073559 1.073027 1.810658 12 C 3.633858 3.559538 2.841967 1.385175 2.134547 13 C 3.307151 2.612448 2.518310 2.416445 3.381267 14 H 4.473413 4.114918 2.983743 2.115956 2.438287 15 H 4.116625 2.759878 2.645853 3.384643 4.258529 16 H 2.988330 2.648392 3.168687 2.703875 3.759200 11 12 13 14 15 11 H 0.000000 12 C 2.130471 0.000000 13 C 2.704565 1.376946 0.000000 14 H 3.059651 1.075987 2.110126 0.000000 15 H 3.761667 2.130523 1.074219 2.435949 0.000000 16 H 2.550032 2.126832 1.072666 3.057969 1.812348 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069635 1.209803 0.253165 2 1 0 1.362025 2.129803 -0.218106 3 1 0 0.900565 1.276447 1.310675 4 6 0 1.442934 -0.001473 -0.305686 5 6 0 1.081362 -1.206692 0.253647 6 1 0 1.808696 0.000035 -1.317599 7 1 0 1.363926 -2.128786 -0.219518 8 1 0 0.894008 -1.273873 1.307699 9 6 0 -1.071254 1.208775 -0.253365 10 1 0 -1.363987 2.128429 0.218425 11 1 0 -0.904774 1.275463 -1.311299 12 6 0 -1.442247 -0.002882 0.306064 13 6 0 -1.080498 -1.207652 -0.253976 14 1 0 -1.805122 -0.002145 1.319015 15 1 0 -1.360757 -2.130099 0.219833 16 1 0 -0.894168 -1.274545 -1.308214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600062 3.6424226 2.3211738 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4727101704 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) = -231.614790977 A.U. after 8 cycles Convg = 0.5846D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014390900 0.000120318 0.003394493 2 1 -0.000033029 -0.000029579 -0.000004917 3 1 0.000073094 -0.000004830 -0.000023595 4 6 0.000040103 -0.000068503 -0.000130256 5 6 -0.008557308 0.000014126 0.002005474 6 1 -0.000119655 0.000020862 0.000035136 7 1 -0.000069609 -0.000071276 -0.000043668 8 1 0.000047280 0.000003252 0.000033389 9 6 0.014312464 0.000092219 -0.003384541 10 1 0.000050139 -0.000016571 0.000011786 11 1 0.000030732 -0.000018557 0.000009824 12 6 -0.000068302 0.000001558 0.000109415 13 6 0.008669604 0.000037448 -0.002043147 14 1 0.000051595 -0.000019572 -0.000021837 15 1 0.000016048 -0.000070709 0.000072388 16 1 -0.000052254 0.000009813 -0.000019943 ------------------------------------------------------------------- Cartesian Forces: Max 0.014390900 RMS 0.003510797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003035903 RMS 0.000496364 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02288 0.00438 0.01793 0.01859 0.02073 Eigenvalues --- 0.02539 0.03357 0.03807 0.03861 0.03908 Eigenvalues --- 0.04138 0.04219 0.04423 0.04906 0.04926 Eigenvalues --- 0.05020 0.05090 0.05626 0.05869 0.06213 Eigenvalues --- 0.06535 0.06568 0.06702 0.09442 0.09997 Eigenvalues --- 0.10134 0.10411 0.12301 0.25456 0.25503 Eigenvalues --- 0.25835 0.26739 0.27800 0.28347 0.28809 Eigenvalues --- 0.28951 0.32078 0.32969 0.32988 0.33819 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R4 R20 R5 R8 R23 1 -0.31721 0.30600 -0.24112 -0.24075 0.23477 R21 R6 R9 R25 R22 1 0.23414 -0.16751 -0.16408 0.16075 0.15806 RFO step: Lambda0=1.743915559D-04 Lambda=-5.33075172D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.00855097 RMS(Int)= 0.00011380 Iteration 2 RMS(Cart)= 0.00007734 RMS(Int)= 0.00007798 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00079 0.00000 0.00066 0.00063 2.03065 R2 2.02767 0.00049 0.00000 0.00085 0.00085 2.02853 R3 2.61767 0.00078 0.00000 -0.00029 -0.00041 2.61726 R4 4.15739 -0.00306 0.00000 -0.08737 -0.08736 4.07003 R5 4.91602 -0.00186 0.00000 -0.06275 -0.06274 4.85328 R6 4.76198 -0.00154 0.00000 -0.05241 -0.05241 4.70957 R7 5.27204 -0.00165 0.00000 -0.06452 -0.06446 5.20757 R8 4.91703 -0.00183 0.00000 -0.06246 -0.06245 4.85458 R9 4.75775 -0.00147 0.00000 -0.05123 -0.05123 4.70652 R10 5.38984 -0.00062 0.00000 -0.03436 -0.03434 5.35550 R11 2.60193 0.00051 0.00000 0.00567 0.00555 2.60748 R12 2.03332 -0.00001 0.00000 -0.00125 -0.00125 2.03207 R13 5.27395 -0.00170 0.00000 -0.06508 -0.06503 5.20892 R14 5.39608 -0.00065 0.00000 -0.03535 -0.03533 5.36075 R15 5.28676 -0.00117 0.00000 -0.07539 -0.07535 5.21141 R16 5.37439 -0.00052 0.00000 -0.03426 -0.03427 5.34011 R17 2.02975 0.00047 0.00000 0.00069 0.00063 2.03038 R18 2.02693 0.00032 0.00000 0.00081 0.00084 2.02777 R19 5.28517 -0.00118 0.00000 -0.07591 -0.07588 5.20929 R20 4.19746 -0.00181 0.00000 -0.11460 -0.11462 4.08284 R21 4.93487 -0.00103 0.00000 -0.08370 -0.08365 4.85122 R22 4.76126 -0.00081 0.00000 -0.06468 -0.06468 4.69659 R23 4.93745 -0.00106 0.00000 -0.08419 -0.08414 4.85331 R24 5.37071 -0.00052 0.00000 -0.03492 -0.03493 5.33578 R25 4.75946 -0.00083 0.00000 -0.06567 -0.06570 4.69376 R26 2.03007 0.00079 0.00000 0.00067 0.00064 2.03071 R27 2.02770 0.00051 0.00000 0.00088 0.00087 2.02857 R28 2.61757 0.00077 0.00000 -0.00051 -0.00063 2.61694 R29 2.60181 0.00053 0.00000 0.00589 0.00577 2.60758 R30 2.03332 0.00001 0.00000 -0.00122 -0.00122 2.03210 R31 2.02972 0.00045 0.00000 0.00064 0.00058 2.03030 R32 2.02690 0.00032 0.00000 0.00079 0.00083 2.02773 A1 2.00651 -0.00014 0.00000 -0.00569 -0.00594 2.00057 A2 2.09270 -0.00025 0.00000 -0.00665 -0.00672 2.08598 A3 1.51710 0.00017 0.00000 0.00834 0.00831 1.52541 A4 1.48927 0.00009 0.00000 0.00443 0.00441 1.49368 A5 2.24674 0.00063 0.00000 0.01614 0.01619 2.26293 A6 2.08792 -0.00013 0.00000 -0.00182 -0.00203 2.08589 A7 1.41396 0.00035 0.00000 0.00994 0.00993 1.42389 A8 2.07919 0.00083 0.00000 0.01985 0.01987 2.09906 A9 2.15980 0.00055 0.00000 0.01061 0.01067 2.17048 A10 1.44068 0.00006 0.00000 0.00138 0.00136 1.44204 A11 0.72205 0.00046 0.00000 0.00783 0.00786 0.72991 A12 0.81130 0.00052 0.00000 0.00915 0.00921 0.82051 A13 0.81979 0.00052 0.00000 0.01027 0.01032 0.83011 A14 2.13026 -0.00014 0.00000 -0.00475 -0.00489 2.12537 A15 2.05985 0.00002 0.00000 0.00062 0.00060 2.06045 A16 1.69751 -0.00012 0.00000 0.00004 0.00007 1.69758 A17 1.88817 -0.00012 0.00000 -0.00032 -0.00038 1.88779 A18 2.06290 0.00003 0.00000 -0.00052 -0.00054 2.06236 A19 1.70671 0.00013 0.00000 -0.00614 -0.00612 1.70060 A20 1.89513 0.00019 0.00000 -0.00629 -0.00631 1.88882 A21 1.89996 0.00004 0.00000 0.00137 0.00137 1.90133 A22 1.51843 -0.00013 0.00000 -0.00206 -0.00205 1.51638 A23 1.90141 0.00004 0.00000 0.00071 0.00070 1.90211 A24 1.51927 -0.00008 0.00000 -0.00304 -0.00301 1.51626 A25 0.89425 0.00046 0.00000 0.01250 0.01259 0.90684 A26 1.00074 0.00044 0.00000 0.01158 0.01159 1.01232 A27 0.99748 0.00047 0.00000 0.01238 0.01243 1.00991 A28 0.92769 0.00037 0.00000 0.00950 0.00949 0.93717 A29 2.09831 -0.00013 0.00000 -0.00905 -0.00926 2.08905 A30 2.09419 0.00000 0.00000 -0.00143 -0.00178 2.09241 A31 1.43815 -0.00007 0.00000 0.00473 0.00469 1.44284 A32 2.15276 0.00022 0.00000 0.01722 0.01729 2.17006 A33 2.00982 -0.00013 0.00000 -0.00775 -0.00821 2.00161 A34 2.23316 0.00044 0.00000 0.02006 0.02017 2.25333 A35 1.50746 0.00012 0.00000 0.00952 0.00951 1.51697 A36 1.48072 0.00009 0.00000 0.00525 0.00525 1.48597 A37 1.39706 0.00022 0.00000 0.01343 0.01337 1.41043 A38 2.06046 0.00051 0.00000 0.02646 0.02645 2.08691 A39 0.80702 0.00034 0.00000 0.01231 0.01242 0.81943 A40 0.81682 0.00033 0.00000 0.01309 0.01317 0.82999 A41 0.72110 0.00027 0.00000 0.01035 0.01037 0.73148 A42 0.72224 0.00046 0.00000 0.00789 0.00791 0.73015 A43 0.81107 0.00052 0.00000 0.00924 0.00930 0.82037 A44 1.51660 0.00016 0.00000 0.00820 0.00817 1.52477 A45 1.41644 0.00029 0.00000 0.00908 0.00904 1.42548 A46 2.15876 0.00057 0.00000 0.01090 0.01097 2.16973 A47 0.81994 0.00049 0.00000 0.01007 0.01011 0.83005 A48 1.48826 0.00011 0.00000 0.00462 0.00461 1.49287 A49 2.08206 0.00078 0.00000 0.01909 0.01909 2.10115 A50 2.24584 0.00062 0.00000 0.01609 0.01614 2.26198 A51 1.44001 0.00008 0.00000 0.00162 0.00160 1.44161 A52 2.00653 -0.00021 0.00000 -0.00636 -0.00661 1.99992 A53 2.09264 -0.00026 0.00000 -0.00672 -0.00679 2.08585 A54 2.08760 -0.00003 0.00000 -0.00089 -0.00108 2.08652 A55 0.89461 0.00046 0.00000 0.01250 0.01259 0.90719 A56 1.00135 0.00046 0.00000 0.01198 0.01201 1.01336 A57 1.70740 0.00014 0.00000 -0.00592 -0.00589 1.70151 A58 1.89779 0.00005 0.00000 0.00133 0.00132 1.89911 A59 0.99840 0.00043 0.00000 0.01204 0.01208 1.01047 A60 0.92872 0.00035 0.00000 0.00956 0.00955 0.93827 A61 1.89656 0.00016 0.00000 -0.00642 -0.00646 1.89010 A62 1.51589 -0.00012 0.00000 -0.00205 -0.00204 1.51385 A63 1.69831 -0.00014 0.00000 -0.00020 -0.00017 1.69815 A64 1.89892 0.00005 0.00000 0.00090 0.00089 1.89981 A65 1.88940 -0.00012 0.00000 -0.00014 -0.00019 1.88921 A66 1.51655 -0.00006 0.00000 -0.00292 -0.00289 1.51366 A67 2.13028 -0.00015 0.00000 -0.00472 -0.00486 2.12542 A68 2.06001 0.00003 0.00000 0.00048 0.00046 2.06047 A69 2.06246 0.00003 0.00000 -0.00041 -0.00043 2.06203 A70 0.80668 0.00034 0.00000 0.01222 0.01232 0.81901 A71 0.81675 0.00034 0.00000 0.01333 0.01343 0.83017 A72 1.43759 -0.00008 0.00000 0.00451 0.00447 1.44205 A73 2.23143 0.00045 0.00000 0.02020 0.02031 2.25174 A74 0.72094 0.00027 0.00000 0.01026 0.01029 0.73124 A75 2.15170 0.00022 0.00000 0.01694 0.01701 2.16871 A76 1.50622 0.00014 0.00000 0.00976 0.00975 1.51598 A77 1.39828 0.00024 0.00000 0.01430 0.01427 1.41255 A78 1.47910 0.00010 0.00000 0.00508 0.00507 1.48417 A79 2.06168 0.00052 0.00000 0.02717 0.02720 2.08888 A80 2.09842 -0.00013 0.00000 -0.00894 -0.00914 2.08927 A81 2.09435 -0.00006 0.00000 -0.00255 -0.00293 2.09142 A82 2.01009 -0.00008 0.00000 -0.00689 -0.00736 2.00274 D1 -3.13029 -0.00029 0.00000 0.00220 0.00220 -3.12808 D2 -0.25502 -0.00069 0.00000 -0.01790 -0.01789 -0.27291 D3 -2.27974 -0.00066 0.00000 -0.01903 -0.01902 -2.29876 D4 -1.93945 -0.00053 0.00000 -0.01432 -0.01430 -1.95376 D5 0.49088 0.00097 0.00000 0.03683 0.03679 0.52767 D6 -2.91704 0.00057 0.00000 0.01673 0.01670 -2.90034 D7 1.34143 0.00059 0.00000 0.01560 0.01557 1.35700 D8 1.68172 0.00072 0.00000 0.02031 0.02029 1.70200 D9 -1.24455 0.00019 0.00000 0.01716 0.01714 -1.22741 D10 1.63072 -0.00021 0.00000 -0.00294 -0.00296 1.62776 D11 -0.39400 -0.00018 0.00000 -0.00407 -0.00409 -0.39808 D12 -0.05371 -0.00005 0.00000 0.00064 0.00063 -0.05308 D13 -0.84847 0.00042 0.00000 0.02029 0.02027 -0.82820 D14 2.02680 0.00002 0.00000 0.00019 0.00017 2.02697 D15 0.00208 0.00004 0.00000 -0.00095 -0.00096 0.00112 D16 0.34236 0.00018 0.00000 0.00376 0.00376 0.34612 D17 2.55370 -0.00016 0.00000 -0.00553 -0.00559 2.54811 D18 3.00772 -0.00016 0.00000 -0.00443 -0.00450 3.00322 D19 2.13647 -0.00014 0.00000 0.00014 0.00012 2.13659 D20 -1.99378 -0.00003 0.00000 -0.00274 -0.00277 -1.99654 D21 0.41301 -0.00010 0.00000 -0.00368 -0.00373 0.40928 D22 0.86703 -0.00010 0.00000 -0.00257 -0.00264 0.86439 D23 -0.00423 -0.00009 0.00000 0.00200 0.00199 -0.00224 D24 2.14871 0.00003 0.00000 -0.00088 -0.00090 2.14781 D25 3.09638 0.00006 0.00000 0.00042 0.00040 3.09678 D26 -2.73279 0.00006 0.00000 0.00153 0.00150 -2.73129 D27 2.67914 0.00007 0.00000 0.00609 0.00612 2.68526 D28 -1.45111 0.00019 0.00000 0.00321 0.00323 -1.44787 D29 2.08338 -0.00008 0.00000 -0.00093 -0.00095 2.08243 D30 2.53740 -0.00008 0.00000 0.00018 0.00014 2.53754 D31 1.66614 -0.00006 0.00000 0.00474 0.00476 1.67091 D32 -2.46410 0.00005 0.00000 0.00186 0.00187 -2.46223 D33 2.01862 0.00011 0.00000 -0.00071 -0.00066 2.01796 D34 3.11172 -0.00006 0.00000 0.00598 0.00593 3.11765 D35 -0.47126 -0.00076 0.00000 -0.04300 -0.04296 -0.51422 D36 0.84603 -0.00050 0.00000 -0.01830 -0.01830 0.82773 D37 1.24080 -0.00031 0.00000 -0.01394 -0.01388 1.22692 D38 0.23690 0.00034 0.00000 0.02595 0.02588 0.26278 D39 2.93711 -0.00036 0.00000 -0.02302 -0.02301 2.91410 D40 -2.02879 -0.00010 0.00000 0.00167 0.00165 -2.02714 D41 -1.63402 0.00009 0.00000 0.00603 0.00607 -1.62795 D42 2.26720 0.00048 0.00000 0.02331 0.02325 2.29045 D43 -1.31578 -0.00022 0.00000 -0.02567 -0.02563 -1.34142 D44 0.00151 0.00004 0.00000 -0.00097 -0.00097 0.00054 D45 0.39628 0.00024 0.00000 0.00339 0.00344 0.39972 D46 1.92555 0.00030 0.00000 0.01962 0.01955 1.94510 D47 -1.65743 -0.00040 0.00000 -0.02936 -0.02934 -1.68677 D48 -0.34014 -0.00014 0.00000 -0.00466 -0.00468 -0.34481 D49 0.05463 0.00005 0.00000 -0.00031 -0.00026 0.05437 D50 2.67974 0.00006 0.00000 0.00609 0.00611 2.68585 D51 1.66643 -0.00009 0.00000 0.00459 0.00461 1.67104 D52 2.13667 -0.00015 0.00000 0.00018 0.00017 2.13684 D53 -0.00305 -0.00009 0.00000 0.00199 0.00198 -0.00107 D54 -1.44951 0.00017 0.00000 0.00298 0.00299 -1.44651 D55 -2.46281 0.00002 0.00000 0.00148 0.00149 -2.46132 D56 -1.99258 -0.00004 0.00000 -0.00293 -0.00295 -1.99553 D57 2.15089 0.00002 0.00000 -0.00112 -0.00114 2.14975 D58 3.09646 0.00005 0.00000 0.00045 0.00043 3.09689 D59 2.08315 -0.00010 0.00000 -0.00105 -0.00107 2.08208 D60 2.55339 -0.00016 0.00000 -0.00546 -0.00552 2.54787 D61 0.41367 -0.00010 0.00000 -0.00365 -0.00371 0.40997 D62 -2.73273 0.00006 0.00000 0.00168 0.00165 -2.73108 D63 2.53715 -0.00009 0.00000 0.00019 0.00015 2.53730 D64 3.00739 -0.00016 0.00000 -0.00422 -0.00429 3.00309 D65 0.86767 -0.00009 0.00000 -0.00242 -0.00248 0.86519 D66 0.94373 -0.00043 0.00000 -0.00862 -0.00874 0.93498 D67 -2.68410 -0.00010 0.00000 -0.00433 -0.00435 -2.68845 D68 -1.66874 -0.00007 0.00000 -0.00268 -0.00271 -1.67145 D69 -0.00421 -0.00009 0.00000 0.00198 0.00197 -0.00224 D70 -2.14449 -0.00001 0.00000 0.00309 0.00312 -2.14137 D71 1.45259 -0.00008 0.00000 -0.00531 -0.00532 1.44727 D72 2.46795 -0.00005 0.00000 -0.00367 -0.00368 2.46427 D73 -2.15071 -0.00007 0.00000 0.00099 0.00100 -2.14971 D74 1.99219 0.00001 0.00000 0.00210 0.00215 1.99434 D75 -3.09636 0.00003 0.00000 -0.00137 -0.00135 -3.09771 D76 -2.08100 0.00007 0.00000 0.00027 0.00029 -2.08071 D77 -0.41648 0.00005 0.00000 0.00494 0.00497 -0.41150 D78 -2.55676 0.00013 0.00000 0.00605 0.00612 -2.55064 D79 2.73180 -0.00003 0.00000 -0.00174 -0.00172 2.73008 D80 -2.53602 0.00001 0.00000 -0.00009 -0.00008 -2.53611 D81 -0.87150 -0.00001 0.00000 0.00457 0.00460 -0.86690 D82 -3.01178 0.00007 0.00000 0.00568 0.00575 -3.00603 D83 -0.41581 0.00005 0.00000 0.00491 0.00495 -0.41086 D84 -0.87086 -0.00003 0.00000 0.00443 0.00446 -0.86640 D85 -0.00304 -0.00009 0.00000 0.00198 0.00197 -0.00107 D86 -2.14918 -0.00007 0.00000 0.00120 0.00121 -2.14798 D87 -2.55701 0.00014 0.00000 0.00597 0.00604 -2.55097 D88 -3.01206 0.00006 0.00000 0.00548 0.00555 -3.00651 D89 -2.14423 0.00000 0.00000 0.00303 0.00306 -2.14117 D90 1.99281 0.00002 0.00000 0.00225 0.00229 1.99510 D91 -3.09639 0.00004 0.00000 -0.00138 -0.00136 -3.09776 D92 2.73174 -0.00003 0.00000 -0.00187 -0.00185 2.72988 D93 -2.68362 -0.00009 0.00000 -0.00432 -0.00434 -2.68796 D94 1.45342 -0.00007 0.00000 -0.00510 -0.00511 1.44831 D95 -2.08101 0.00009 0.00000 0.00047 0.00049 -2.08052 D96 -2.53606 0.00001 0.00000 -0.00001 0.00000 -2.53606 D97 -1.66824 -0.00005 0.00000 -0.00246 -0.00249 -1.67072 D98 2.46880 -0.00003 0.00000 -0.00324 -0.00325 2.46555 D99 2.01687 0.00003 0.00000 0.00033 0.00041 2.01728 D100 0.95525 -0.00025 0.00000 -0.01290 -0.01312 0.94213 D101 -0.39469 -0.00020 0.00000 -0.00419 -0.00422 -0.39890 D102 -0.05432 -0.00008 0.00000 0.00035 0.00032 -0.05400 D103 -1.24647 0.00018 0.00000 0.01698 0.01695 -1.22952 D104 1.62763 -0.00021 0.00000 -0.00305 -0.00307 1.62456 D105 0.00150 0.00004 0.00000 -0.00095 -0.00096 0.00053 D106 0.34186 0.00016 0.00000 0.00359 0.00358 0.34544 D107 -0.85028 0.00042 0.00000 0.02022 0.02020 -0.83008 D108 2.02382 0.00003 0.00000 0.00019 0.00018 2.02400 D109 -2.27880 -0.00066 0.00000 -0.01911 -0.01909 -2.29789 D110 -1.93843 -0.00054 0.00000 -0.01457 -0.01455 -1.95298 D111 -3.13058 -0.00028 0.00000 0.00206 0.00207 -3.12851 D112 -0.25648 -0.00068 0.00000 -0.01797 -0.01795 -0.27443 D113 1.34321 0.00058 0.00000 0.01520 0.01518 1.35839 D114 1.68357 0.00070 0.00000 0.01974 0.01972 1.70330 D115 0.49143 0.00096 0.00000 0.03638 0.03635 0.52777 D116 -2.91766 0.00056 0.00000 0.01635 0.01633 -2.90133 D117 0.00209 0.00004 0.00000 -0.00096 -0.00097 0.00113 D118 0.39702 0.00023 0.00000 0.00328 0.00332 0.40035 D119 2.26539 0.00050 0.00000 0.02338 0.02332 2.28871 D120 -1.31612 -0.00021 0.00000 -0.02596 -0.02591 -1.34203 D121 -0.33961 -0.00015 0.00000 -0.00481 -0.00483 -0.34444 D122 0.05532 0.00003 0.00000 -0.00057 -0.00054 0.05478 D123 1.92368 0.00030 0.00000 0.01953 0.01946 1.94314 D124 -1.65783 -0.00041 0.00000 -0.02980 -0.02977 -1.68760 D125 0.84789 -0.00051 0.00000 -0.01839 -0.01840 0.82950 D126 1.24282 -0.00033 0.00000 -0.01416 -0.01411 1.22871 D127 3.11118 -0.00006 0.00000 0.00595 0.00589 3.11708 D128 -0.47032 -0.00077 0.00000 -0.04339 -0.04334 -0.51366 D129 -2.02585 -0.00012 0.00000 0.00154 0.00151 -2.02434 D130 -1.63092 0.00007 0.00000 0.00577 0.00580 -1.62512 D131 0.23744 0.00034 0.00000 0.02588 0.02580 0.26324 D132 2.93912 -0.00037 0.00000 -0.02346 -0.02343 2.91569 Item Value Threshold Converged? Maximum Force 0.003058 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.057186 0.001800 NO RMS Displacement 0.008547 0.001200 NO Predicted change in Energy=-2.077250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046633 -1.209430 -0.249948 2 1 0 1.350525 -2.126913 0.219709 3 1 0 0.891832 -1.279425 -1.309869 4 6 0 1.428521 0.000534 0.305355 5 6 0 1.051389 1.206087 -0.249902 6 1 0 1.794772 -0.000162 1.316387 7 1 0 1.348075 2.125038 0.221170 8 1 0 0.883173 1.278458 -1.307210 9 6 0 -1.048244 -1.208002 0.250262 10 1 0 -1.352623 -2.125155 -0.219802 11 1 0 -0.895383 -1.278781 1.310436 12 6 0 -1.427827 0.002174 -0.305734 13 6 0 -1.050498 1.207454 0.250120 14 1 0 -1.791268 0.001965 -1.317798 15 1 0 -1.344835 2.126736 -0.221685 16 1 0 -0.883895 1.278604 1.307746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074571 0.000000 3 H 1.073450 1.807829 0.000000 4 C 1.384995 2.130598 2.129619 0.000000 5 C 2.415521 3.379187 2.706799 1.379818 0.000000 6 H 2.115525 2.433747 3.057619 1.075325 2.112087 7 H 3.381049 4.251951 3.760666 2.127693 1.074431 8 H 2.708156 3.761177 2.557900 2.128582 1.073050 9 C 2.153769 2.568934 2.490584 2.756439 3.238279 10 H 2.568246 2.738646 2.634594 3.539647 4.108206 11 H 2.492195 2.636876 3.171772 2.836788 3.521243 12 C 2.755730 3.539540 2.834009 2.920986 2.756635 13 C 3.238726 4.108994 3.520054 2.757760 2.160545 14 H 3.265190 4.094742 2.973391 3.605783 3.266652 15 H 4.104864 5.055029 4.217672 3.534121 2.567154 16 H 3.513354 4.215922 4.068001 2.825866 2.485327 6 7 8 9 10 6 H 0.000000 7 H 2.432182 0.000000 8 H 3.057636 1.807976 0.000000 9 C 3.267757 4.105161 3.512631 0.000000 10 H 4.096531 5.054935 4.214953 1.074605 0.000000 11 H 2.978563 4.219667 4.068760 1.073473 1.807497 12 C 3.607828 3.534093 2.823576 1.384825 2.130392 13 C 3.269682 2.568259 2.483829 2.415457 3.379110 14 H 4.449563 4.090396 2.963475 2.115400 2.433649 15 H 4.092247 2.729082 2.619534 3.381002 4.251898 16 H 2.968261 2.622745 3.156030 2.707119 3.760144 11 12 13 14 15 11 H 0.000000 12 C 2.129870 0.000000 13 C 2.707341 1.379873 0.000000 14 H 3.057865 1.075344 2.111944 0.000000 15 H 3.761243 2.127842 1.074390 2.432162 0.000000 16 H 2.557413 2.128016 1.073029 3.057223 1.808577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046846 1.208274 0.253881 2 1 0 1.353338 2.125497 -0.214594 3 1 0 0.888207 1.278353 1.313229 4 6 0 1.429631 -0.002017 -0.300087 5 6 0 1.049312 -1.207246 0.253699 6 1 0 1.799606 -0.001609 -1.309762 7 1 0 1.346860 -2.126449 -0.216334 8 1 0 0.877131 -1.279521 1.310376 9 6 0 -1.046173 1.208865 -0.254048 10 1 0 -1.351412 2.126278 0.214950 11 1 0 -0.889338 1.279563 -1.313646 12 6 0 -1.428951 -0.000984 0.300468 13 6 0 -1.050719 -1.206587 -0.254068 14 1 0 -1.796120 -0.000491 1.311186 15 1 0 -1.347665 -2.125618 0.216591 16 1 0 -0.880286 -1.277832 -1.311076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5668976 3.7538095 2.3657234 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7203706697 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) = -231.616807964 A.U. after 11 cycles Convg = 0.3415D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009827710 0.000091649 0.002777541 2 1 -0.000526435 -0.000304330 0.000131771 3 1 -0.000556623 0.000123315 0.000170823 4 6 0.000746842 -0.000760058 -0.000569912 5 6 -0.007010161 0.000862514 0.001811210 6 1 0.000022354 0.000038908 0.000474365 7 1 -0.000372015 0.000332009 0.000130789 8 1 -0.000175199 -0.000361440 0.000006553 9 6 0.009794227 -0.000159469 -0.002765888 10 1 0.000534961 -0.000284456 -0.000154290 11 1 0.000618912 0.000214140 -0.000177389 12 6 -0.000797884 -0.000533587 0.000527243 13 6 0.007082060 0.000616951 -0.001843083 14 1 -0.000080949 0.000003800 -0.000450961 15 1 0.000325594 0.000348203 -0.000067032 16 1 0.000222026 -0.000228150 -0.000001738 ------------------------------------------------------------------- Cartesian Forces: Max 0.009827710 RMS 0.002583839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002190212 RMS 0.000391896 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 --- -0.02292 0.00534 0.01779 0.01867 0.02063 Eigenvalues --- 0.02496 0.03327 0.03784 0.03824 0.03941 Eigenvalues --- 0.04160 0.04202 0.04435 0.04925 0.04939 Eigenvalues --- 0.04975 0.05126 0.05657 0.05897 0.06188 Eigenvalues --- 0.06607 0.06628 0.06721 0.09479 0.10090 Eigenvalues --- 0.10148 0.10452 0.12415 0.25227 0.25322 Eigenvalues --- 0.25574 0.26601 0.27546 0.28084 0.28579 Eigenvalues --- 0.28700 0.31956 0.32818 0.32831 0.33651 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R4 R20 R5 R23 R8 1 -0.31389 0.31025 -0.23770 0.23742 -0.23727 R21 R6 R25 R22 R9 1 0.23679 -0.16402 0.16365 0.16096 -0.16062 RFO step: Lambda0=3.824312657D-05 Lambda=-3.39750691D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.00859280 RMS(Int)= 0.00010301 Iteration 2 RMS(Cart)= 0.00007295 RMS(Int)= 0.00006881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03065 0.00071 0.00000 0.00119 0.00112 2.03176 R2 2.02853 0.00041 0.00000 0.00127 0.00122 2.02975 R3 2.61726 0.00065 0.00000 0.00226 0.00215 2.61941 R4 4.07003 -0.00219 0.00000 -0.09343 -0.09345 3.97658 R5 4.85328 -0.00142 0.00000 -0.06992 -0.06990 4.78338 R6 4.70957 -0.00130 0.00000 -0.06339 -0.06337 4.64619 R7 5.20757 -0.00100 0.00000 -0.06273 -0.06269 5.14488 R8 4.85458 -0.00142 0.00000 -0.06993 -0.06990 4.78468 R9 4.70652 -0.00127 0.00000 -0.06219 -0.06216 4.64436 R10 5.35550 -0.00055 0.00000 -0.03936 -0.03932 5.31618 R11 2.60748 0.00095 0.00000 0.00672 0.00660 2.61408 R12 2.03207 0.00045 0.00000 0.00065 0.00065 2.03272 R13 5.20892 -0.00102 0.00000 -0.06305 -0.06302 5.14589 R14 5.36075 -0.00059 0.00000 -0.04085 -0.04080 5.31995 R15 5.21141 -0.00061 0.00000 -0.06774 -0.06771 5.14370 R16 5.34011 -0.00034 0.00000 -0.03592 -0.03588 5.30424 R17 2.03038 0.00061 0.00000 0.00148 0.00141 2.03179 R18 2.02777 0.00025 0.00000 0.00141 0.00138 2.02915 R19 5.20929 -0.00060 0.00000 -0.06776 -0.06775 5.14154 R20 4.08284 -0.00156 0.00000 -0.10705 -0.10711 3.97573 R21 4.85122 -0.00096 0.00000 -0.07948 -0.07944 4.77178 R22 4.69659 -0.00080 0.00000 -0.06526 -0.06523 4.63136 R23 4.85331 -0.00096 0.00000 -0.07974 -0.07971 4.77359 R24 5.33578 -0.00035 0.00000 -0.03656 -0.03651 5.29927 R25 4.69376 -0.00081 0.00000 -0.06585 -0.06584 4.62792 R26 2.03071 0.00070 0.00000 0.00117 0.00110 2.03181 R27 2.02857 0.00040 0.00000 0.00125 0.00119 2.02976 R28 2.61694 0.00070 0.00000 0.00227 0.00216 2.61910 R29 2.60758 0.00091 0.00000 0.00673 0.00661 2.61419 R30 2.03210 0.00045 0.00000 0.00064 0.00064 2.03275 R31 2.03030 0.00061 0.00000 0.00149 0.00141 2.03172 R32 2.02773 0.00028 0.00000 0.00142 0.00140 2.02913 A1 2.00057 -0.00006 0.00000 -0.00551 -0.00571 1.99486 A2 2.08598 -0.00012 0.00000 -0.00489 -0.00500 2.08098 A3 1.52541 -0.00005 0.00000 0.00517 0.00513 1.53054 A4 1.49368 -0.00001 0.00000 0.00388 0.00384 1.49752 A5 2.26293 0.00034 0.00000 0.01513 0.01519 2.27812 A6 2.08589 -0.00013 0.00000 -0.00401 -0.00417 2.08172 A7 1.42389 0.00013 0.00000 0.00762 0.00758 1.43147 A8 2.09906 0.00050 0.00000 0.01822 0.01827 2.11733 A9 2.17048 0.00051 0.00000 0.01435 0.01443 2.18491 A10 1.44204 0.00009 0.00000 0.00322 0.00320 1.44524 A11 0.72991 0.00041 0.00000 0.00981 0.00987 0.73978 A12 0.82051 0.00044 0.00000 0.01082 0.01090 0.83142 A13 0.83011 0.00038 0.00000 0.01092 0.01100 0.84111 A14 2.12537 -0.00009 0.00000 -0.00458 -0.00477 2.12060 A15 2.06045 0.00002 0.00000 -0.00002 -0.00004 2.06041 A16 1.69758 -0.00005 0.00000 -0.00225 -0.00222 1.69536 A17 1.88779 -0.00009 0.00000 -0.00340 -0.00345 1.88433 A18 2.06236 -0.00003 0.00000 -0.00104 -0.00107 2.06130 A19 1.70060 0.00006 0.00000 -0.00539 -0.00537 1.69523 A20 1.88882 0.00006 0.00000 -0.00599 -0.00601 1.88281 A21 1.90133 0.00005 0.00000 0.00161 0.00161 1.90294 A22 1.51638 -0.00008 0.00000 -0.00210 -0.00209 1.51428 A23 1.90211 0.00003 0.00000 0.00109 0.00108 1.90319 A24 1.51626 -0.00006 0.00000 -0.00257 -0.00254 1.51372 A25 0.90684 0.00043 0.00000 0.01267 0.01274 0.91958 A26 1.01232 0.00037 0.00000 0.01141 0.01142 1.02375 A27 1.00991 0.00040 0.00000 0.01227 0.01232 1.02223 A28 0.93717 0.00029 0.00000 0.00891 0.00890 0.94607 A29 2.08905 0.00001 0.00000 -0.00609 -0.00628 2.08277 A30 2.09241 -0.00028 0.00000 -0.00556 -0.00581 2.08661 A31 1.44284 -0.00010 0.00000 0.00443 0.00440 1.44724 A32 2.17006 0.00029 0.00000 0.01744 0.01754 2.18759 A33 2.00161 0.00007 0.00000 -0.00599 -0.00634 1.99527 A34 2.25333 0.00033 0.00000 0.01781 0.01789 2.27122 A35 1.51697 -0.00007 0.00000 0.00632 0.00628 1.52325 A36 1.48597 0.00005 0.00000 0.00505 0.00503 1.49100 A37 1.41043 0.00021 0.00000 0.01145 0.01141 1.42184 A38 2.08691 0.00043 0.00000 0.02311 0.02317 2.11008 A39 0.81943 0.00042 0.00000 0.01259 0.01270 0.83213 A40 0.82999 0.00029 0.00000 0.01210 0.01217 0.84216 A41 0.73148 0.00032 0.00000 0.01081 0.01087 0.74235 A42 0.73015 0.00041 0.00000 0.00974 0.00980 0.73995 A43 0.82037 0.00043 0.00000 0.01083 0.01091 0.83128 A44 1.52477 -0.00004 0.00000 0.00518 0.00513 1.52990 A45 1.42548 0.00011 0.00000 0.00694 0.00689 1.43237 A46 2.16973 0.00051 0.00000 0.01449 0.01459 2.18431 A47 0.83005 0.00037 0.00000 0.01084 0.01091 0.84096 A48 1.49287 -0.00001 0.00000 0.00401 0.00398 1.49685 A49 2.10115 0.00048 0.00000 0.01742 0.01747 2.11862 A50 2.26198 0.00034 0.00000 0.01518 0.01523 2.27722 A51 1.44161 0.00009 0.00000 0.00333 0.00332 1.44492 A52 1.99992 -0.00005 0.00000 -0.00552 -0.00572 1.99419 A53 2.08585 -0.00012 0.00000 -0.00480 -0.00492 2.08093 A54 2.08652 -0.00013 0.00000 -0.00386 -0.00400 2.08253 A55 0.90719 0.00042 0.00000 0.01265 0.01272 0.91991 A56 1.01336 0.00036 0.00000 0.01146 0.01149 1.02485 A57 1.70151 0.00005 0.00000 -0.00539 -0.00536 1.69615 A58 1.89911 0.00006 0.00000 0.00165 0.00165 1.90076 A59 1.01047 0.00040 0.00000 0.01213 0.01217 1.02264 A60 0.93827 0.00028 0.00000 0.00883 0.00883 0.94710 A61 1.89010 0.00005 0.00000 -0.00613 -0.00616 1.88395 A62 1.51385 -0.00007 0.00000 -0.00198 -0.00198 1.51187 A63 1.69815 -0.00005 0.00000 -0.00238 -0.00235 1.69579 A64 1.89981 0.00004 0.00000 0.00135 0.00134 1.90115 A65 1.88921 -0.00011 0.00000 -0.00345 -0.00350 1.88571 A66 1.51366 -0.00004 0.00000 -0.00236 -0.00234 1.51133 A67 2.12542 -0.00010 0.00000 -0.00459 -0.00478 2.12065 A68 2.06047 0.00001 0.00000 -0.00022 -0.00025 2.06022 A69 2.06203 -0.00002 0.00000 -0.00084 -0.00086 2.06117 A70 0.81901 0.00043 0.00000 0.01261 0.01271 0.83172 A71 0.83017 0.00029 0.00000 0.01216 0.01224 0.84241 A72 1.44205 -0.00009 0.00000 0.00442 0.00439 1.44644 A73 2.25174 0.00034 0.00000 0.01792 0.01801 2.26975 A74 0.73124 0.00032 0.00000 0.01088 0.01094 0.74217 A75 2.16871 0.00031 0.00000 0.01744 0.01753 2.18623 A76 1.51598 -0.00007 0.00000 0.00644 0.00641 1.52239 A77 1.41255 0.00019 0.00000 0.01182 0.01179 1.42434 A78 1.48417 0.00007 0.00000 0.00509 0.00506 1.48923 A79 2.08888 0.00041 0.00000 0.02356 0.02364 2.11252 A80 2.08927 0.00000 0.00000 -0.00616 -0.00635 2.08292 A81 2.09142 -0.00024 0.00000 -0.00565 -0.00594 2.08549 A82 2.00274 0.00004 0.00000 -0.00601 -0.00635 1.99638 D1 -3.12808 0.00000 0.00000 0.00339 0.00338 -3.12471 D2 -0.27291 -0.00041 0.00000 -0.01928 -0.01927 -0.29218 D3 -2.29876 -0.00042 0.00000 -0.01911 -0.01910 -2.31786 D4 -1.95376 -0.00030 0.00000 -0.01426 -0.01424 -1.96800 D5 0.52767 0.00068 0.00000 0.03600 0.03594 0.56361 D6 -2.90034 0.00027 0.00000 0.01333 0.01329 -2.88705 D7 1.35700 0.00026 0.00000 0.01350 0.01346 1.37046 D8 1.70200 0.00038 0.00000 0.01836 0.01832 1.72032 D9 -1.22741 0.00024 0.00000 0.01845 0.01842 -1.20899 D10 1.62776 -0.00016 0.00000 -0.00422 -0.00423 1.62353 D11 -0.39808 -0.00017 0.00000 -0.00405 -0.00406 -0.40214 D12 -0.05308 -0.00005 0.00000 0.00080 0.00080 -0.05228 D13 -0.82820 0.00043 0.00000 0.02194 0.02192 -0.80629 D14 2.02697 0.00002 0.00000 -0.00073 -0.00074 2.02623 D15 0.00112 0.00001 0.00000 -0.00056 -0.00056 0.00056 D16 0.34612 0.00013 0.00000 0.00429 0.00430 0.35042 D17 2.54811 -0.00003 0.00000 -0.00307 -0.00311 2.54500 D18 3.00322 -0.00004 0.00000 -0.00174 -0.00178 3.00144 D19 2.13659 0.00003 0.00000 0.00312 0.00313 2.13972 D20 -1.99654 0.00006 0.00000 0.00015 0.00015 -1.99639 D21 0.40928 -0.00008 0.00000 -0.00503 -0.00509 0.40418 D22 0.86439 -0.00008 0.00000 -0.00371 -0.00377 0.86062 D23 -0.00224 -0.00002 0.00000 0.00115 0.00114 -0.00110 D24 2.14781 0.00001 0.00000 -0.00182 -0.00184 2.14597 D25 3.09678 0.00008 0.00000 0.00064 0.00064 3.09742 D26 -2.73129 0.00007 0.00000 0.00197 0.00196 -2.72933 D27 2.68526 0.00014 0.00000 0.00683 0.00688 2.69214 D28 -1.44787 0.00017 0.00000 0.00386 0.00390 -1.44398 D29 2.08243 -0.00011 0.00000 -0.00248 -0.00251 2.07992 D30 2.53754 -0.00011 0.00000 -0.00115 -0.00118 2.53635 D31 1.67091 -0.00004 0.00000 0.00371 0.00373 1.67464 D32 -2.46223 -0.00001 0.00000 0.00074 0.00075 -2.46148 D33 2.01796 0.00013 0.00000 0.00124 0.00128 2.01923 D34 3.11765 -0.00015 0.00000 0.00114 0.00113 3.11878 D35 -0.51422 -0.00058 0.00000 -0.04086 -0.04078 -0.55500 D36 0.82773 -0.00048 0.00000 -0.02104 -0.02103 0.80671 D37 1.22692 -0.00030 0.00000 -0.01702 -0.01698 1.20994 D38 0.26278 0.00025 0.00000 0.02368 0.02363 0.28641 D39 2.91410 -0.00018 0.00000 -0.01833 -0.01828 2.89582 D40 -2.02714 -0.00008 0.00000 0.00150 0.00147 -2.02566 D41 -1.62795 0.00010 0.00000 0.00551 0.00552 -1.62243 D42 2.29045 0.00034 0.00000 0.02163 0.02161 2.31206 D43 -1.34142 -0.00009 0.00000 -0.02037 -0.02030 -1.36172 D44 0.00054 0.00001 0.00000 -0.00055 -0.00055 -0.00001 D45 0.39972 0.00019 0.00000 0.00347 0.00350 0.40322 D46 1.94510 0.00018 0.00000 0.01730 0.01727 1.96237 D47 -1.68677 -0.00025 0.00000 -0.02470 -0.02464 -1.71141 D48 -0.34481 -0.00015 0.00000 -0.00488 -0.00489 -0.34970 D49 0.05437 0.00003 0.00000 -0.00086 -0.00084 0.05353 D50 2.68585 0.00015 0.00000 0.00687 0.00692 2.69277 D51 1.67104 -0.00005 0.00000 0.00382 0.00384 1.67488 D52 2.13684 0.00003 0.00000 0.00328 0.00329 2.14013 D53 -0.00107 -0.00002 0.00000 0.00111 0.00110 0.00003 D54 -1.44651 0.00016 0.00000 0.00364 0.00368 -1.44284 D55 -2.46132 -0.00003 0.00000 0.00059 0.00060 -2.46072 D56 -1.99553 0.00004 0.00000 0.00005 0.00005 -1.99548 D57 2.14975 0.00000 0.00000 -0.00212 -0.00215 2.14761 D58 3.09689 0.00007 0.00000 0.00071 0.00070 3.09759 D59 2.08208 -0.00012 0.00000 -0.00234 -0.00237 2.07970 D60 2.54787 -0.00005 0.00000 -0.00289 -0.00293 2.54495 D61 0.40997 -0.00009 0.00000 -0.00506 -0.00512 0.40485 D62 -2.73108 0.00007 0.00000 0.00200 0.00200 -2.72908 D63 2.53730 -0.00012 0.00000 -0.00104 -0.00108 2.53622 D64 3.00309 -0.00005 0.00000 -0.00159 -0.00163 3.00146 D65 0.86519 -0.00009 0.00000 -0.00376 -0.00382 0.86137 D66 0.93498 -0.00038 0.00000 -0.01041 -0.01053 0.92445 D67 -2.68845 -0.00010 0.00000 -0.00574 -0.00579 -2.69424 D68 -1.67145 0.00001 0.00000 -0.00265 -0.00268 -1.67413 D69 -0.00224 -0.00002 0.00000 0.00115 0.00114 -0.00110 D70 -2.14137 -0.00006 0.00000 -0.00102 -0.00102 -2.14240 D71 1.44727 -0.00010 0.00000 -0.00502 -0.00506 1.44221 D72 2.46427 0.00000 0.00000 -0.00193 -0.00194 2.46233 D73 -2.14971 -0.00002 0.00000 0.00187 0.00188 -2.14783 D74 1.99434 -0.00007 0.00000 -0.00030 -0.00029 1.99406 D75 -3.09771 0.00003 0.00000 -0.00100 -0.00100 -3.09872 D76 -2.08071 0.00014 0.00000 0.00209 0.00211 -2.07860 D77 -0.41150 0.00011 0.00000 0.00589 0.00593 -0.40557 D78 -2.55064 0.00007 0.00000 0.00372 0.00377 -2.54687 D79 2.73008 -0.00001 0.00000 -0.00188 -0.00190 2.72818 D80 -2.53611 0.00010 0.00000 0.00121 0.00122 -2.53489 D81 -0.86690 0.00007 0.00000 0.00500 0.00504 -0.86186 D82 -3.00603 0.00003 0.00000 0.00283 0.00287 -3.00316 D83 -0.41086 0.00012 0.00000 0.00587 0.00591 -0.40495 D84 -0.86640 0.00008 0.00000 0.00500 0.00503 -0.86137 D85 -0.00107 -0.00002 0.00000 0.00110 0.00109 0.00003 D86 -2.14798 -0.00002 0.00000 0.00202 0.00202 -2.14595 D87 -2.55097 0.00008 0.00000 0.00357 0.00362 -2.54734 D88 -3.00651 0.00004 0.00000 0.00271 0.00274 -3.00377 D89 -2.14117 -0.00006 0.00000 -0.00119 -0.00119 -2.14237 D90 1.99510 -0.00006 0.00000 -0.00028 -0.00026 1.99484 D91 -3.09776 0.00004 0.00000 -0.00105 -0.00105 -3.09880 D92 2.72988 0.00000 0.00000 -0.00192 -0.00193 2.72795 D93 -2.68796 -0.00009 0.00000 -0.00581 -0.00587 -2.69383 D94 1.44831 -0.00010 0.00000 -0.00490 -0.00494 1.44338 D95 -2.08052 0.00015 0.00000 0.00199 0.00201 -2.07851 D96 -2.53606 0.00010 0.00000 0.00112 0.00113 -2.53493 D97 -1.67072 0.00001 0.00000 -0.00278 -0.00281 -1.67353 D98 2.46555 0.00000 0.00000 -0.00187 -0.00188 2.46367 D99 2.01728 0.00014 0.00000 0.00209 0.00214 2.01942 D100 0.94213 -0.00037 0.00000 -0.01384 -0.01402 0.92811 D101 -0.39890 -0.00017 0.00000 -0.00401 -0.00402 -0.40292 D102 -0.05400 -0.00005 0.00000 0.00086 0.00085 -0.05315 D103 -1.22952 0.00026 0.00000 0.01857 0.01854 -1.21098 D104 1.62456 -0.00015 0.00000 -0.00403 -0.00404 1.62052 D105 0.00053 0.00001 0.00000 -0.00054 -0.00055 -0.00001 D106 0.34544 0.00013 0.00000 0.00432 0.00432 0.34976 D107 -0.83008 0.00043 0.00000 0.02203 0.02201 -0.80807 D108 2.02400 0.00003 0.00000 -0.00057 -0.00057 2.02343 D109 -2.29789 -0.00041 0.00000 -0.01925 -0.01924 -2.31713 D110 -1.95298 -0.00029 0.00000 -0.01439 -0.01438 -1.96736 D111 -3.12851 0.00001 0.00000 0.00333 0.00331 -3.12519 D112 -0.27443 -0.00039 0.00000 -0.01928 -0.01927 -0.29369 D113 1.35839 0.00024 0.00000 0.01285 0.01281 1.37120 D114 1.70330 0.00036 0.00000 0.01771 0.01768 1.72097 D115 0.52777 0.00067 0.00000 0.03543 0.03537 0.56314 D116 -2.90133 0.00026 0.00000 0.01283 0.01279 -2.88854 D117 0.00113 0.00001 0.00000 -0.00056 -0.00057 0.00056 D118 0.40035 0.00020 0.00000 0.00349 0.00351 0.40386 D119 2.28871 0.00036 0.00000 0.02173 0.02170 2.31041 D120 -1.34203 -0.00009 0.00000 -0.02076 -0.02069 -1.36272 D121 -0.34444 -0.00015 0.00000 -0.00489 -0.00490 -0.34934 D122 0.05478 0.00004 0.00000 -0.00084 -0.00083 0.05395 D123 1.94314 0.00020 0.00000 0.01740 0.01736 1.96051 D124 -1.68760 -0.00025 0.00000 -0.02509 -0.02503 -1.71262 D125 0.82950 -0.00049 0.00000 -0.02118 -0.02117 0.80832 D126 1.22871 -0.00031 0.00000 -0.01713 -0.01710 1.21162 D127 3.11708 -0.00014 0.00000 0.00111 0.00109 3.11817 D128 -0.51366 -0.00059 0.00000 -0.04138 -0.04130 -0.55496 D129 -2.02434 -0.00009 0.00000 0.00134 0.00132 -2.02302 D130 -1.62512 0.00009 0.00000 0.00539 0.00540 -1.61972 D131 0.26324 0.00026 0.00000 0.02363 0.02359 0.28683 D132 2.91569 -0.00019 0.00000 -0.01886 -0.01880 2.89689 Item Value Threshold Converged? Maximum Force 0.002190 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.052979 0.001800 NO RMS Displacement 0.008589 0.001200 NO Predicted change in Energy=-1.492254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022278 -1.209690 -0.245462 2 1 0 1.335674 -2.126046 0.221495 3 1 0 0.879271 -1.281293 -1.307583 4 6 0 1.415842 -0.000154 0.305439 5 6 0 1.023413 1.206658 -0.245155 6 1 0 1.782669 -0.000349 1.316627 7 1 0 1.331548 2.124204 0.222993 8 1 0 0.871434 1.280535 -1.305556 9 6 0 -1.023908 -1.208155 0.245734 10 1 0 -1.337886 -2.124193 -0.221517 11 1 0 -0.882142 -1.280596 1.307975 12 6 0 -1.415214 0.001633 -0.305809 13 6 0 -1.022463 1.208130 0.245396 14 1 0 -1.779395 0.001735 -1.317969 15 1 0 -1.328294 2.126010 -0.223522 16 1 0 -0.872481 1.280753 1.306154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075162 0.000000 3 H 1.074095 1.805544 0.000000 4 C 1.386132 2.129059 2.128630 0.000000 5 C 2.416348 3.379672 2.709138 1.383311 0.000000 6 H 2.116795 2.432634 3.056702 1.075669 2.114828 7 H 3.380821 4.250252 3.760935 2.127628 1.075175 8 H 2.710678 3.761941 2.561841 2.128815 1.073782 9 C 2.104318 2.531944 2.457689 2.723089 3.203719 10 H 2.531257 2.710016 2.608794 3.517420 4.082996 11 H 2.458659 2.610351 3.153366 2.815198 3.497110 12 C 2.722556 3.517449 2.813203 2.896292 2.720784 13 C 3.204335 4.083885 3.496508 2.721928 2.103866 14 H 3.235304 4.074439 2.952079 3.583992 3.233961 15 H 4.080755 5.037335 4.202172 3.511504 2.525115 16 H 3.492840 4.202227 4.057627 2.806880 2.450809 6 7 8 9 10 6 H 0.000000 7 H 2.431722 0.000000 8 H 3.057263 1.805532 0.000000 9 C 3.237666 4.080846 3.491762 0.000000 10 H 4.076084 5.037097 4.201001 1.075189 0.000000 11 H 2.956404 4.203602 4.057704 1.074105 1.805188 12 C 3.585911 3.511359 2.804255 1.385967 2.128901 13 C 3.236777 2.526077 2.448988 2.416286 3.379627 14 H 4.430508 4.069079 2.943192 2.116545 2.432428 15 H 4.070818 2.697062 2.593150 3.380755 4.250214 16 H 2.948076 2.596612 3.140425 2.709628 3.760856 11 12 13 14 15 11 H 0.000000 12 C 2.128985 0.000000 13 C 2.709709 1.383372 0.000000 14 H 3.056962 1.075684 2.114816 0.000000 15 H 3.761582 2.127747 1.075137 2.431841 0.000000 16 H 2.561368 2.128177 1.073768 3.056862 1.806139 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022157 1.207732 0.254498 2 1 0 1.341224 2.123562 -0.209641 3 1 0 0.869937 1.279548 1.315324 4 6 0 1.418470 -0.002462 -0.292976 5 6 0 1.019138 -1.208614 0.254089 6 1 0 1.794176 -0.002867 -1.300899 7 1 0 1.329799 -2.126675 -0.211373 8 1 0 0.857711 -1.282263 1.313110 9 6 0 -1.019629 1.209733 -0.254675 10 1 0 -1.336128 2.126296 0.209839 11 1 0 -0.868401 1.281964 -1.315624 12 6 0 -1.417852 0.000604 0.293350 13 6 0 -1.022344 -1.206551 -0.254436 14 1 0 -1.790920 0.001096 1.302267 15 1 0 -1.333867 -2.123917 0.211732 16 1 0 -0.863163 -1.279398 -1.313838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5696176 3.8668330 2.4081233 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 229.8977583232 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) = -231.618278240 A.U. after 11 cycles Convg = 0.4095D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005710685 0.000560333 0.001722798 2 1 -0.000808925 -0.000256215 0.000205233 3 1 -0.000749575 0.000102451 0.000408610 4 6 0.001491667 -0.000841518 -0.000135884 5 6 -0.004828156 0.000584455 0.001179168 6 1 0.000013782 0.000023960 0.000224485 7 1 -0.000558888 0.000191604 0.000113641 8 1 -0.000209445 -0.000328852 0.000208390 9 6 0.005722606 0.000302910 -0.001721599 10 1 0.000808441 -0.000235762 -0.000232112 11 1 0.000771317 0.000204277 -0.000402239 12 6 -0.001543423 -0.000665192 0.000105723 13 6 0.004857746 0.000323258 -0.001210623 14 1 -0.000070586 0.000014701 -0.000203872 15 1 0.000519184 0.000209785 -0.000047685 16 1 0.000294940 -0.000190196 -0.000214034 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722606 RMS 0.001657680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001281581 RMS 0.000257218 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 --- -0.02287 0.00584 0.01764 0.01875 0.02054 Eigenvalues --- 0.02454 0.03293 0.03755 0.03782 0.03970 Eigenvalues --- 0.04173 0.04185 0.04438 0.04930 0.04936 Eigenvalues --- 0.04958 0.05156 0.05698 0.05926 0.06160 Eigenvalues --- 0.06678 0.06698 0.06747 0.09525 0.10168 Eigenvalues --- 0.10185 0.10497 0.12547 0.25024 0.25145 Eigenvalues --- 0.25336 0.26454 0.27300 0.27844 0.28329 Eigenvalues --- 0.28504 0.31831 0.32653 0.32691 0.33491 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R5 1 0.31446 -0.31089 0.24004 0.23940 -0.23435 R8 R25 R22 R6 R9 1 -0.23387 0.16618 0.16352 -0.16099 -0.15765 RFO step: Lambda0=3.671927539D-06 Lambda=-1.68930754D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.00872384 RMS(Int)= 0.00009967 Iteration 2 RMS(Cart)= 0.00007007 RMS(Int)= 0.00006634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03176 0.00043 0.00000 0.00080 0.00069 2.03245 R2 2.02975 0.00019 0.00000 0.00071 0.00063 2.03038 R3 2.61941 0.00022 0.00000 0.00315 0.00307 2.62248 R4 3.97658 -0.00128 0.00000 -0.09724 -0.09727 3.87932 R5 4.78338 -0.00096 0.00000 -0.07623 -0.07620 4.70718 R6 4.64619 -0.00098 0.00000 -0.07144 -0.07141 4.57479 R7 5.14488 -0.00050 0.00000 -0.06060 -0.06058 5.08431 R8 4.78468 -0.00098 0.00000 -0.07645 -0.07641 4.70827 R9 4.64436 -0.00096 0.00000 -0.07036 -0.07032 4.57404 R10 5.31618 -0.00043 0.00000 -0.04270 -0.04265 5.27354 R11 2.61408 0.00066 0.00000 0.00612 0.00602 2.62010 R12 2.03272 0.00022 0.00000 0.00041 0.00041 2.03313 R13 5.14589 -0.00050 0.00000 -0.06080 -0.06078 5.08511 R14 5.31995 -0.00046 0.00000 -0.04434 -0.04428 5.27567 R15 5.14370 -0.00023 0.00000 -0.06112 -0.06110 5.08259 R16 5.30424 -0.00021 0.00000 -0.03647 -0.03641 5.26782 R17 2.03179 0.00035 0.00000 0.00086 0.00077 2.03256 R18 2.02915 0.00006 0.00000 0.00096 0.00091 2.03007 R19 5.14154 -0.00021 0.00000 -0.06073 -0.06073 5.08081 R20 3.97573 -0.00103 0.00000 -0.10008 -0.10014 3.87559 R21 4.77178 -0.00075 0.00000 -0.07639 -0.07637 4.69541 R22 4.63136 -0.00068 0.00000 -0.06534 -0.06531 4.56604 R23 4.77359 -0.00075 0.00000 -0.07658 -0.07656 4.69703 R24 5.29927 -0.00021 0.00000 -0.03657 -0.03650 5.26277 R25 4.62792 -0.00066 0.00000 -0.06538 -0.06536 4.56256 R26 2.03181 0.00041 0.00000 0.00075 0.00065 2.03246 R27 2.02976 0.00017 0.00000 0.00069 0.00061 2.03037 R28 2.61910 0.00028 0.00000 0.00325 0.00316 2.62226 R29 2.61419 0.00062 0.00000 0.00605 0.00596 2.62015 R30 2.03275 0.00022 0.00000 0.00040 0.00040 2.03315 R31 2.03172 0.00036 0.00000 0.00091 0.00082 2.03253 R32 2.02913 0.00010 0.00000 0.00096 0.00092 2.03005 A1 1.99486 -0.00004 0.00000 -0.00541 -0.00557 1.98929 A2 2.08098 -0.00011 0.00000 -0.00460 -0.00473 2.07625 A3 1.53054 -0.00014 0.00000 0.00225 0.00221 1.53275 A4 1.49752 -0.00011 0.00000 0.00237 0.00231 1.49983 A5 2.27812 0.00006 0.00000 0.01326 0.01331 2.29143 A6 2.08172 0.00003 0.00000 -0.00437 -0.00451 2.07721 A7 1.43147 -0.00006 0.00000 0.00527 0.00521 1.43668 A8 2.11733 0.00019 0.00000 0.01665 0.01673 2.13406 A9 2.18491 0.00042 0.00000 0.01762 0.01773 2.20264 A10 1.44524 0.00021 0.00000 0.00573 0.00572 1.45096 A11 0.73978 0.00027 0.00000 0.01119 0.01129 0.75107 A12 0.83142 0.00023 0.00000 0.01157 0.01166 0.84308 A13 0.84111 0.00021 0.00000 0.01142 0.01152 0.85262 A14 2.12060 -0.00020 0.00000 -0.00631 -0.00654 2.11407 A15 2.06041 0.00007 0.00000 0.00012 0.00009 2.06049 A16 1.69536 -0.00014 0.00000 -0.00516 -0.00515 1.69021 A17 1.88433 -0.00015 0.00000 -0.00641 -0.00646 1.87787 A18 2.06130 0.00002 0.00000 -0.00054 -0.00056 2.06074 A19 1.69523 -0.00011 0.00000 -0.00590 -0.00590 1.68934 A20 1.88281 -0.00009 0.00000 -0.00642 -0.00644 1.87637 A21 1.90294 0.00007 0.00000 0.00195 0.00195 1.90489 A22 1.51428 0.00000 0.00000 -0.00181 -0.00180 1.51248 A23 1.90319 0.00005 0.00000 0.00162 0.00162 1.90481 A24 1.51372 0.00001 0.00000 -0.00179 -0.00177 1.51195 A25 0.91958 0.00019 0.00000 0.01174 0.01179 0.93137 A26 1.02375 0.00016 0.00000 0.01065 0.01066 1.03441 A27 1.02223 0.00019 0.00000 0.01146 0.01150 1.03373 A28 0.94607 0.00014 0.00000 0.00824 0.00824 0.95430 A29 2.08277 -0.00002 0.00000 -0.00505 -0.00523 2.07754 A30 2.08661 -0.00018 0.00000 -0.00653 -0.00672 2.07989 A31 1.44724 0.00004 0.00000 0.00536 0.00535 1.45258 A32 2.18759 0.00027 0.00000 0.01777 0.01788 2.20547 A33 1.99527 0.00008 0.00000 -0.00527 -0.00554 1.98973 A34 2.27122 0.00014 0.00000 0.01524 0.01530 2.28652 A35 1.52325 -0.00011 0.00000 0.00383 0.00378 1.52704 A36 1.49100 -0.00002 0.00000 0.00401 0.00398 1.49498 A37 1.42184 0.00010 0.00000 0.00935 0.00931 1.43115 A38 2.11008 0.00024 0.00000 0.02019 0.02027 2.13035 A39 0.83213 0.00026 0.00000 0.01202 0.01212 0.84425 A40 0.84216 0.00018 0.00000 0.01130 0.01137 0.85352 A41 0.74235 0.00021 0.00000 0.01075 0.01082 0.75317 A42 0.73995 0.00027 0.00000 0.01106 0.01116 0.75111 A43 0.83128 0.00022 0.00000 0.01155 0.01165 0.84293 A44 1.52990 -0.00013 0.00000 0.00237 0.00232 1.53222 A45 1.43237 -0.00005 0.00000 0.00476 0.00469 1.43706 A46 2.18431 0.00041 0.00000 0.01771 0.01783 2.20215 A47 0.84096 0.00021 0.00000 0.01142 0.01152 0.85248 A48 1.49685 -0.00011 0.00000 0.00249 0.00243 1.49928 A49 2.11862 0.00019 0.00000 0.01591 0.01599 2.13461 A50 2.27722 0.00006 0.00000 0.01341 0.01346 2.29067 A51 1.44492 0.00020 0.00000 0.00578 0.00578 1.45070 A52 1.99419 -0.00001 0.00000 -0.00506 -0.00523 1.98897 A53 2.08093 -0.00011 0.00000 -0.00446 -0.00460 2.07632 A54 2.08253 -0.00001 0.00000 -0.00465 -0.00476 2.07777 A55 0.91991 0.00018 0.00000 0.01169 0.01174 0.93165 A56 1.02485 0.00014 0.00000 0.01047 0.01049 1.03534 A57 1.69615 -0.00012 0.00000 -0.00607 -0.00606 1.69008 A58 1.90076 0.00009 0.00000 0.00215 0.00215 1.90291 A59 1.02264 0.00020 0.00000 0.01140 0.01144 1.03408 A60 0.94710 0.00013 0.00000 0.00806 0.00806 0.95516 A61 1.88395 -0.00009 0.00000 -0.00662 -0.00664 1.87730 A62 1.51187 0.00002 0.00000 -0.00153 -0.00152 1.51035 A63 1.69579 -0.00013 0.00000 -0.00524 -0.00523 1.69056 A64 1.90115 0.00006 0.00000 0.00192 0.00192 1.90308 A65 1.88571 -0.00017 0.00000 -0.00664 -0.00669 1.87902 A66 1.51133 0.00003 0.00000 -0.00150 -0.00148 1.50985 A67 2.12065 -0.00020 0.00000 -0.00634 -0.00656 2.11408 A68 2.06022 0.00007 0.00000 -0.00001 -0.00004 2.06018 A69 2.06117 0.00003 0.00000 -0.00040 -0.00043 2.06074 A70 0.83172 0.00027 0.00000 0.01210 0.01220 0.84392 A71 0.84241 0.00017 0.00000 0.01126 0.01133 0.85375 A72 1.44644 0.00005 0.00000 0.00551 0.00549 1.45193 A73 2.26975 0.00015 0.00000 0.01538 0.01545 2.28520 A74 0.74217 0.00022 0.00000 0.01087 0.01094 0.75312 A75 2.18623 0.00029 0.00000 0.01797 0.01808 2.20431 A76 1.52239 -0.00012 0.00000 0.00390 0.00387 1.52625 A77 1.42434 0.00006 0.00000 0.00925 0.00921 1.43356 A78 1.48923 0.00001 0.00000 0.00421 0.00418 1.49342 A79 2.11252 0.00021 0.00000 0.02027 0.02035 2.13287 A80 2.08292 -0.00003 0.00000 -0.00518 -0.00535 2.07757 A81 2.08549 -0.00012 0.00000 -0.00612 -0.00634 2.07915 A82 1.99638 0.00003 0.00000 -0.00572 -0.00597 1.99042 D1 -3.12471 0.00019 0.00000 0.00521 0.00516 -3.11955 D2 -0.29218 -0.00017 0.00000 -0.01959 -0.01958 -0.31177 D3 -2.31786 -0.00017 0.00000 -0.01821 -0.01820 -2.33607 D4 -1.96800 -0.00013 0.00000 -0.01384 -0.01383 -1.98183 D5 0.56361 0.00046 0.00000 0.03558 0.03549 0.59911 D6 -2.88705 0.00010 0.00000 0.01079 0.01075 -2.87630 D7 1.37046 0.00010 0.00000 0.01216 0.01213 1.38259 D8 1.72032 0.00014 0.00000 0.01653 0.01651 1.73683 D9 -1.20899 0.00023 0.00000 0.01913 0.01907 -1.18991 D10 1.62353 -0.00014 0.00000 -0.00566 -0.00567 1.61787 D11 -0.40214 -0.00014 0.00000 -0.00428 -0.00429 -0.40643 D12 -0.05228 -0.00010 0.00000 0.00008 0.00009 -0.05219 D13 -0.80629 0.00035 0.00000 0.02319 0.02314 -0.78315 D14 2.02623 -0.00001 0.00000 -0.00160 -0.00160 2.02463 D15 0.00056 -0.00001 0.00000 -0.00023 -0.00022 0.00033 D16 0.35042 0.00003 0.00000 0.00414 0.00415 0.35457 D17 2.54500 0.00003 0.00000 -0.00130 -0.00133 2.54368 D18 3.00144 0.00003 0.00000 0.00004 0.00002 3.00146 D19 2.13972 0.00008 0.00000 0.00477 0.00481 2.14453 D20 -1.99639 0.00008 0.00000 0.00214 0.00216 -1.99424 D21 0.40418 -0.00003 0.00000 -0.00561 -0.00568 0.39850 D22 0.86062 -0.00003 0.00000 -0.00427 -0.00434 0.85628 D23 -0.00110 0.00001 0.00000 0.00046 0.00045 -0.00065 D24 2.14597 0.00002 0.00000 -0.00217 -0.00220 2.14377 D25 3.09742 0.00007 0.00000 0.00085 0.00088 3.09830 D26 -2.72933 0.00007 0.00000 0.00219 0.00222 -2.72711 D27 2.69214 0.00011 0.00000 0.00692 0.00701 2.69915 D28 -1.44398 0.00012 0.00000 0.00430 0.00436 -1.43962 D29 2.07992 -0.00010 0.00000 -0.00367 -0.00371 2.07621 D30 2.53635 -0.00010 0.00000 -0.00233 -0.00237 2.53399 D31 1.67464 -0.00006 0.00000 0.00240 0.00242 1.67706 D32 -2.46148 -0.00005 0.00000 -0.00023 -0.00023 -2.46171 D33 2.01923 0.00012 0.00000 0.00299 0.00302 2.02225 D34 3.11878 -0.00021 0.00000 -0.00313 -0.00310 3.11568 D35 -0.55500 -0.00044 0.00000 -0.03961 -0.03950 -0.59450 D36 0.80671 -0.00039 0.00000 -0.02311 -0.02307 0.78364 D37 1.20994 -0.00025 0.00000 -0.01904 -0.01898 1.19096 D38 0.28641 0.00015 0.00000 0.02156 0.02154 0.30794 D39 2.89582 -0.00008 0.00000 -0.01492 -0.01487 2.88095 D40 -2.02566 -0.00003 0.00000 0.00158 0.00157 -2.02410 D41 -1.62243 0.00011 0.00000 0.00565 0.00565 -1.61678 D42 2.31206 0.00017 0.00000 0.01982 0.01981 2.33187 D43 -1.36172 -0.00005 0.00000 -0.01666 -0.01660 -1.37831 D44 -0.00001 -0.00001 0.00000 -0.00016 -0.00016 -0.00018 D45 0.40322 0.00014 0.00000 0.00391 0.00392 0.40714 D46 1.96237 0.00011 0.00000 0.01553 0.01551 1.97787 D47 -1.71141 -0.00012 0.00000 -0.02095 -0.02090 -1.73231 D48 -0.34970 -0.00007 0.00000 -0.00445 -0.00446 -0.35417 D49 0.05353 0.00007 0.00000 -0.00038 -0.00038 0.05315 D50 2.69277 0.00012 0.00000 0.00693 0.00701 2.69978 D51 1.67488 -0.00005 0.00000 0.00259 0.00261 1.67749 D52 2.14013 0.00007 0.00000 0.00489 0.00493 2.14506 D53 0.00003 0.00001 0.00000 0.00032 0.00031 0.00034 D54 -1.44284 0.00012 0.00000 0.00414 0.00420 -1.43863 D55 -2.46072 -0.00005 0.00000 -0.00019 -0.00019 -2.46092 D56 -1.99548 0.00007 0.00000 0.00211 0.00213 -1.99336 D57 2.14761 0.00001 0.00000 -0.00246 -0.00249 2.14511 D58 3.09759 0.00007 0.00000 0.00091 0.00093 3.09853 D59 2.07970 -0.00010 0.00000 -0.00343 -0.00347 2.07624 D60 2.54495 0.00002 0.00000 -0.00112 -0.00115 2.54380 D61 0.40485 -0.00004 0.00000 -0.00570 -0.00577 0.39908 D62 -2.72908 0.00007 0.00000 0.00215 0.00218 -2.72689 D63 2.53622 -0.00010 0.00000 -0.00218 -0.00222 2.53401 D64 3.00146 0.00002 0.00000 0.00012 0.00010 3.00157 D65 0.86137 -0.00004 0.00000 -0.00445 -0.00452 0.85685 D66 0.92445 -0.00024 0.00000 -0.01168 -0.01179 0.91266 D67 -2.69424 -0.00003 0.00000 -0.00627 -0.00636 -2.70061 D68 -1.67413 0.00006 0.00000 -0.00241 -0.00246 -1.67658 D69 -0.00110 0.00001 0.00000 0.00046 0.00045 -0.00065 D70 -2.14240 -0.00005 0.00000 -0.00355 -0.00358 -2.14598 D71 1.44221 -0.00006 0.00000 -0.00447 -0.00453 1.43768 D72 2.46233 0.00003 0.00000 -0.00061 -0.00063 2.46170 D73 -2.14783 -0.00002 0.00000 0.00226 0.00228 -2.14555 D74 1.99406 -0.00008 0.00000 -0.00175 -0.00175 1.99230 D75 -3.09872 0.00004 0.00000 -0.00058 -0.00060 -3.09932 D76 -2.07860 0.00013 0.00000 0.00328 0.00330 -2.07530 D77 -0.40557 0.00008 0.00000 0.00615 0.00621 -0.39936 D78 -2.54687 0.00002 0.00000 0.00214 0.00218 -2.54469 D79 2.72818 0.00001 0.00000 -0.00183 -0.00187 2.72631 D80 -2.53489 0.00010 0.00000 0.00203 0.00204 -2.53285 D81 -0.86186 0.00006 0.00000 0.00490 0.00495 -0.85691 D82 -3.00316 -0.00001 0.00000 0.00089 0.00091 -3.00224 D83 -0.40495 0.00009 0.00000 0.00609 0.00615 -0.39880 D84 -0.86137 0.00006 0.00000 0.00492 0.00496 -0.85641 D85 0.00003 0.00001 0.00000 0.00032 0.00031 0.00034 D86 -2.14595 -0.00002 0.00000 0.00218 0.00220 -2.14375 D87 -2.54734 0.00003 0.00000 0.00203 0.00207 -2.54527 D88 -3.00377 0.00001 0.00000 0.00087 0.00089 -3.00288 D89 -2.14237 -0.00004 0.00000 -0.00373 -0.00376 -2.14613 D90 1.99484 -0.00008 0.00000 -0.00187 -0.00187 1.99297 D91 -3.09880 0.00004 0.00000 -0.00064 -0.00066 -3.09947 D92 2.72795 0.00002 0.00000 -0.00181 -0.00184 2.72611 D93 -2.69383 -0.00003 0.00000 -0.00641 -0.00649 -2.70032 D94 1.44338 -0.00007 0.00000 -0.00454 -0.00460 1.43877 D95 -2.07851 0.00013 0.00000 0.00306 0.00309 -2.07542 D96 -2.53493 0.00010 0.00000 0.00190 0.00191 -2.53302 D97 -1.67353 0.00005 0.00000 -0.00270 -0.00274 -1.67627 D98 2.46367 0.00002 0.00000 -0.00084 -0.00085 2.46282 D99 2.01942 0.00014 0.00000 0.00330 0.00333 2.02275 D100 0.92811 -0.00030 0.00000 -0.01395 -0.01408 0.91403 D101 -0.40292 -0.00012 0.00000 -0.00413 -0.00413 -0.40705 D102 -0.05315 -0.00008 0.00000 0.00033 0.00033 -0.05282 D103 -1.21098 0.00025 0.00000 0.01950 0.01944 -1.19154 D104 1.62052 -0.00012 0.00000 -0.00524 -0.00525 1.61527 D105 -0.00001 -0.00001 0.00000 -0.00016 -0.00016 -0.00018 D106 0.34976 0.00004 0.00000 0.00430 0.00430 0.35406 D107 -0.80807 0.00036 0.00000 0.02347 0.02341 -0.78466 D108 2.02343 0.00000 0.00000 -0.00128 -0.00128 2.02215 D109 -2.31713 -0.00017 0.00000 -0.01840 -0.01840 -2.33553 D110 -1.96736 -0.00013 0.00000 -0.01394 -0.01394 -1.98130 D111 -3.12519 0.00020 0.00000 0.00523 0.00518 -3.12002 D112 -0.29369 -0.00016 0.00000 -0.01952 -0.01952 -0.31321 D113 1.37120 0.00009 0.00000 0.01147 0.01144 1.38264 D114 1.72097 0.00013 0.00000 0.01593 0.01590 1.73687 D115 0.56314 0.00046 0.00000 0.03510 0.03501 0.59815 D116 -2.88854 0.00010 0.00000 0.01035 0.01032 -2.87822 D117 0.00056 -0.00001 0.00000 -0.00023 -0.00023 0.00033 D118 0.40386 0.00015 0.00000 0.00393 0.00395 0.40780 D119 2.31041 0.00019 0.00000 0.01998 0.01997 2.33037 D120 -1.36272 -0.00006 0.00000 -0.01697 -0.01691 -1.37963 D121 -0.34934 -0.00007 0.00000 -0.00442 -0.00444 -0.35378 D122 0.05395 0.00009 0.00000 -0.00026 -0.00026 0.05369 D123 1.96051 0.00013 0.00000 0.01578 0.01575 1.97626 D124 -1.71262 -0.00012 0.00000 -0.02117 -0.02112 -1.73375 D125 0.80832 -0.00040 0.00000 -0.02336 -0.02331 0.78501 D126 1.21162 -0.00025 0.00000 -0.01920 -0.01914 1.19248 D127 3.11817 -0.00020 0.00000 -0.00316 -0.00312 3.11505 D128 -0.55496 -0.00045 0.00000 -0.04011 -0.04000 -0.59496 D129 -2.02302 -0.00004 0.00000 0.00133 0.00132 -2.02170 D130 -1.61972 0.00011 0.00000 0.00549 0.00549 -1.61423 D131 0.28683 0.00015 0.00000 0.02154 0.02151 0.30834 D132 2.89689 -0.00009 0.00000 -0.01541 -0.01536 2.88152 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.049191 0.001800 NO RMS Displacement 0.008724 0.001200 NO Predicted change in Energy=-8.555350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997098 -1.209260 -0.240110 2 1 0 1.317681 -2.125122 0.223768 3 1 0 0.863829 -1.281896 -1.303765 4 6 0 1.405288 -0.000604 0.306151 5 6 0 0.997472 1.206841 -0.239863 6 1 0 1.772483 -0.000631 1.317435 7 1 0 1.314417 2.123533 0.225002 8 1 0 0.859322 1.280811 -1.302638 9 6 0 -0.998753 -1.207797 0.240257 10 1 0 -1.320003 -2.123337 -0.223810 11 1 0 -0.866066 -1.280957 1.303945 12 6 0 -1.404796 0.001231 -0.306483 13 6 0 -0.996433 1.208236 0.240165 14 1 0 -1.769641 0.001472 -1.318629 15 1 0 -1.311206 2.125286 -0.225438 16 1 0 -0.860347 1.281376 1.303252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075527 0.000000 3 H 1.074430 1.802877 0.000000 4 C 1.387757 2.127918 2.127608 0.000000 5 C 2.416102 3.379270 2.709901 1.386496 0.000000 6 H 2.118478 2.432368 3.055811 1.075884 2.117501 7 H 3.380020 4.248656 3.759934 2.127628 1.075583 8 H 2.710794 3.760370 2.562711 2.127982 1.074265 9 C 2.052845 2.491509 2.420476 2.690923 3.169528 10 H 2.490935 2.675389 2.577488 3.494862 4.057220 11 H 2.420873 2.578400 3.129327 2.791763 3.470627 12 C 2.690499 3.494913 2.790635 2.876090 2.688647 13 C 3.170034 4.057914 3.470599 2.689593 2.050874 14 H 3.206855 4.053757 2.929577 3.566524 3.205240 15 H 4.055575 5.017849 4.183594 3.490178 2.484702 16 H 3.469198 4.184892 4.042237 2.787613 2.416247 6 7 8 9 10 6 H 0.000000 7 H 2.432140 0.000000 8 H 3.056262 1.803046 0.000000 9 C 3.208942 4.055706 3.467872 0.000000 10 H 4.055217 5.017719 4.183485 1.075533 0.000000 11 H 2.932807 4.184397 4.041520 1.074425 1.802692 12 C 3.568222 3.490095 2.784937 1.387640 2.127866 13 C 3.207610 2.485563 2.414401 2.416035 3.379253 14 H 4.415368 4.049364 2.923766 2.118190 2.432204 15 H 4.050817 2.663982 2.566065 3.379933 4.248633 16 H 2.928401 2.569328 3.122166 2.710184 3.759690 11 12 13 14 15 11 H 0.000000 12 C 2.127842 0.000000 13 C 2.710111 1.386524 0.000000 14 H 3.055972 1.075895 2.117539 0.000000 15 H 3.760273 2.127660 1.075570 2.432245 0.000000 16 H 2.562339 2.127544 1.074254 3.056015 1.803428 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 0.996111 1.206816 0.255218 2 1 0 1.325800 2.121923 -0.203740 3 1 0 0.846871 1.279797 1.316726 4 6 0 1.409779 -0.002792 -0.284778 5 6 0 0.990951 -1.209280 0.254983 6 1 0 1.792288 -0.003645 -1.290368 7 1 0 1.312818 -2.126713 -0.205012 8 1 0 0.836508 -1.282893 1.315537 9 6 0 -0.992212 1.209909 -0.255404 10 1 0 -1.318374 2.126199 0.203729 11 1 0 -0.843220 1.282724 -1.316954 12 6 0 -1.409282 0.001835 0.285110 13 6 0 -0.995431 -1.206124 -0.255271 14 1 0 -1.789455 0.002467 1.291598 15 1 0 -1.319341 -2.122433 0.205501 16 1 0 -0.843384 -1.279615 -1.316168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5764369 3.9791515 2.4498062 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 231.0982733530 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) = -231.619109200 A.U. after 11 cycles Convg = 0.5162D-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 -0.002064656 0.000666622 0.000507557 2 1 -0.000805914 -0.000324306 0.000266113 3 1 -0.000548408 0.000043148 0.000342169 4 6 0.001925261 -0.000503575 0.000360694 5 6 -0.002006602 0.000080166 0.000304964 6 1 0.000097322 0.000003862 0.000035044 7 1 -0.000529943 0.000223164 0.000146432 8 1 -0.000138169 -0.000159862 0.000222183 9 6 0.002117352 0.000506490 -0.000511210 10 1 0.000797738 -0.000312066 -0.000282780 11 1 0.000533546 0.000104364 -0.000328292 12 6 -0.001964034 -0.000429549 -0.000378244 13 6 0.001996962 -0.000068732 -0.000345808 14 1 -0.000151682 0.000015603 -0.000016604 15 1 0.000498123 0.000230193 -0.000094206 16 1 0.000243105 -0.000075522 -0.000228014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117352 RMS 0.000788572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000527895 RMS 0.000145782 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 --- -0.02274 0.00652 0.01750 0.01883 0.02046 Eigenvalues --- 0.02413 0.03257 0.03721 0.03741 0.03995 Eigenvalues --- 0.04166 0.04187 0.04434 0.04893 0.04945 Eigenvalues --- 0.04972 0.05177 0.05748 0.05957 0.06131 Eigenvalues --- 0.06755 0.06772 0.06784 0.09576 0.10191 Eigenvalues --- 0.10282 0.10542 0.12697 0.24845 0.24974 Eigenvalues --- 0.25128 0.26302 0.27067 0.27630 0.28091 Eigenvalues --- 0.28323 0.31687 0.32472 0.32562 0.33339 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R5 1 0.31616 -0.31052 0.24063 0.23999 -0.23295 R8 R25 R22 R6 R9 1 -0.23246 0.16694 0.16432 -0.15995 -0.15666 RFO step: Lambda0=1.274590065D-07 Lambda=-3.41958882D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00590434 RMS(Int)= 0.00004864 Iteration 2 RMS(Cart)= 0.00003151 RMS(Int)= 0.00003315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03245 0.00030 0.00000 0.00059 0.00052 2.03297 R2 2.03038 0.00004 0.00000 0.00006 0.00001 2.03039 R3 2.62248 0.00008 0.00000 0.00288 0.00287 2.62535 R4 3.87932 -0.00047 0.00000 -0.06341 -0.06343 3.81589 R5 4.70718 -0.00047 0.00000 -0.05321 -0.05319 4.65399 R6 4.57479 -0.00052 0.00000 -0.05093 -0.05091 4.52387 R7 5.08431 0.00001 0.00000 -0.03513 -0.03513 5.04918 R8 4.70827 -0.00049 0.00000 -0.05353 -0.05351 4.65476 R9 4.57404 -0.00053 0.00000 -0.05044 -0.05042 4.52361 R10 5.27354 -0.00016 0.00000 -0.02865 -0.02861 5.24492 R11 2.62010 0.00037 0.00000 0.00460 0.00458 2.62468 R12 2.03313 0.00007 0.00000 0.00018 0.00018 2.03331 R13 5.08511 0.00001 0.00000 -0.03522 -0.03522 5.04989 R14 5.27567 -0.00018 0.00000 -0.02969 -0.02966 5.24601 R15 5.08259 0.00014 0.00000 -0.03426 -0.03426 5.04834 R16 5.26782 -0.00002 0.00000 -0.02302 -0.02298 5.24484 R17 2.03256 0.00022 0.00000 0.00049 0.00044 2.03300 R18 2.03007 -0.00004 0.00000 0.00028 0.00026 2.03032 R19 5.08081 0.00017 0.00000 -0.03368 -0.03368 5.04712 R20 3.87559 -0.00039 0.00000 -0.06240 -0.06244 3.81315 R21 4.69541 -0.00037 0.00000 -0.04973 -0.04972 4.64568 R22 4.56604 -0.00039 0.00000 -0.04441 -0.04441 4.52164 R23 4.69703 -0.00036 0.00000 -0.04989 -0.04989 4.64714 R24 5.26277 -0.00001 0.00000 -0.02227 -0.02223 5.24054 R25 4.56256 -0.00037 0.00000 -0.04381 -0.04380 4.51875 R26 2.03246 0.00028 0.00000 0.00055 0.00048 2.03295 R27 2.03037 0.00003 0.00000 0.00006 0.00001 2.03038 R28 2.62226 0.00013 0.00000 0.00299 0.00298 2.62524 R29 2.62015 0.00034 0.00000 0.00453 0.00451 2.62466 R30 2.03315 0.00007 0.00000 0.00018 0.00018 2.03333 R31 2.03253 0.00023 0.00000 0.00052 0.00048 2.03301 R32 2.03005 -0.00001 0.00000 0.00028 0.00025 2.03030 A1 1.98929 -0.00001 0.00000 -0.00328 -0.00331 1.98597 A2 2.07625 -0.00008 0.00000 -0.00223 -0.00228 2.07396 A3 1.53275 -0.00021 0.00000 -0.00197 -0.00200 1.53075 A4 1.49983 -0.00016 0.00000 -0.00035 -0.00039 1.49945 A5 2.29143 -0.00013 0.00000 0.00590 0.00590 2.29733 A6 2.07721 0.00011 0.00000 -0.00285 -0.00289 2.07432 A7 1.43668 -0.00015 0.00000 0.00117 0.00113 1.43781 A8 2.13406 -0.00001 0.00000 0.00897 0.00902 2.14308 A9 2.20264 0.00031 0.00000 0.01418 0.01425 2.21690 A10 1.45096 0.00024 0.00000 0.00602 0.00603 1.45698 A11 0.75107 0.00015 0.00000 0.00824 0.00831 0.75938 A12 0.84308 0.00009 0.00000 0.00793 0.00797 0.85105 A13 0.85262 0.00008 0.00000 0.00749 0.00753 0.86016 A14 2.11407 -0.00025 0.00000 -0.00605 -0.00617 2.10789 A15 2.06049 0.00010 0.00000 0.00042 0.00040 2.06090 A16 1.69021 -0.00019 0.00000 -0.00572 -0.00572 1.68449 A17 1.87787 -0.00017 0.00000 -0.00650 -0.00652 1.87135 A18 2.06074 0.00007 0.00000 0.00013 0.00011 2.06085 A19 1.68934 -0.00018 0.00000 -0.00552 -0.00553 1.68381 A20 1.87637 -0.00015 0.00000 -0.00579 -0.00580 1.87057 A21 1.90489 0.00008 0.00000 0.00189 0.00189 1.90678 A22 1.51248 0.00006 0.00000 -0.00047 -0.00047 1.51202 A23 1.90481 0.00006 0.00000 0.00178 0.00178 1.90660 A24 1.51195 0.00007 0.00000 -0.00021 -0.00021 1.51174 A25 0.93137 0.00000 0.00000 0.00659 0.00659 0.93796 A26 1.03441 0.00001 0.00000 0.00612 0.00611 1.04052 A27 1.03373 0.00002 0.00000 0.00662 0.00663 1.04036 A28 0.95430 0.00003 0.00000 0.00480 0.00480 0.95910 A29 2.07754 -0.00005 0.00000 -0.00259 -0.00266 2.07488 A30 2.07989 -0.00004 0.00000 -0.00458 -0.00464 2.07525 A31 1.45258 0.00014 0.00000 0.00524 0.00525 1.45783 A32 2.20547 0.00022 0.00000 0.01321 0.01327 2.21874 A33 1.98973 0.00006 0.00000 -0.00339 -0.00347 1.98626 A34 2.28652 -0.00004 0.00000 0.00774 0.00775 2.29427 A35 1.52704 -0.00015 0.00000 0.00005 0.00003 1.52706 A36 1.49498 -0.00009 0.00000 0.00146 0.00144 1.49642 A37 1.43115 -0.00002 0.00000 0.00458 0.00455 1.43570 A38 2.13035 0.00005 0.00000 0.01146 0.01150 2.14185 A39 0.84425 0.00011 0.00000 0.00770 0.00773 0.85198 A40 0.85352 0.00008 0.00000 0.00703 0.00706 0.86058 A41 0.75317 0.00011 0.00000 0.00725 0.00730 0.76046 A42 0.75111 0.00015 0.00000 0.00814 0.00821 0.75932 A43 0.84293 0.00008 0.00000 0.00792 0.00797 0.85090 A44 1.53222 -0.00020 0.00000 -0.00181 -0.00184 1.53038 A45 1.43706 -0.00013 0.00000 0.00101 0.00097 1.43803 A46 2.20215 0.00030 0.00000 0.01424 0.01431 2.21646 A47 0.85248 0.00009 0.00000 0.00756 0.00760 0.86008 A48 1.49928 -0.00017 0.00000 -0.00026 -0.00029 1.49899 A49 2.13461 0.00000 0.00000 0.00863 0.00867 2.14328 A50 2.29067 -0.00013 0.00000 0.00609 0.00610 2.29677 A51 1.45070 0.00023 0.00000 0.00604 0.00604 1.45675 A52 1.98897 0.00003 0.00000 -0.00288 -0.00292 1.98604 A53 2.07632 -0.00008 0.00000 -0.00214 -0.00220 2.07413 A54 2.07777 0.00006 0.00000 -0.00329 -0.00333 2.07444 A55 0.93165 0.00000 0.00000 0.00653 0.00653 0.93818 A56 1.03534 -0.00001 0.00000 0.00582 0.00582 1.04116 A57 1.69008 -0.00020 0.00000 -0.00576 -0.00577 1.68432 A58 1.90291 0.00009 0.00000 0.00222 0.00222 1.90513 A59 1.03408 0.00003 0.00000 0.00663 0.00663 1.04071 A60 0.95516 0.00002 0.00000 0.00460 0.00460 0.95976 A61 1.87730 -0.00016 0.00000 -0.00599 -0.00600 1.87130 A62 1.51035 0.00008 0.00000 -0.00008 -0.00008 1.51027 A63 1.69056 -0.00019 0.00000 -0.00576 -0.00576 1.68480 A64 1.90308 0.00007 0.00000 0.00204 0.00204 1.90512 A65 1.87902 -0.00019 0.00000 -0.00680 -0.00682 1.87220 A66 1.50985 0.00008 0.00000 0.00010 0.00011 1.50996 A67 2.11408 -0.00025 0.00000 -0.00607 -0.00619 2.10789 A68 2.06018 0.00010 0.00000 0.00045 0.00043 2.06062 A69 2.06074 0.00007 0.00000 0.00011 0.00009 2.06084 A70 0.84392 0.00011 0.00000 0.00780 0.00784 0.85175 A71 0.85375 0.00007 0.00000 0.00694 0.00697 0.86071 A72 1.45193 0.00015 0.00000 0.00546 0.00547 1.45740 A73 2.28520 -0.00003 0.00000 0.00793 0.00795 2.29314 A74 0.75312 0.00011 0.00000 0.00733 0.00737 0.76049 A75 2.20431 0.00024 0.00000 0.01353 0.01359 2.21790 A76 1.52625 -0.00015 0.00000 0.00012 0.00010 1.52636 A77 1.43356 -0.00006 0.00000 0.00407 0.00405 1.43760 A78 1.49342 -0.00006 0.00000 0.00176 0.00174 1.49516 A79 2.13287 0.00001 0.00000 0.01106 0.01110 2.14397 A80 2.07757 -0.00006 0.00000 -0.00269 -0.00276 2.07481 A81 2.07915 0.00002 0.00000 -0.00407 -0.00415 2.07500 A82 1.99042 0.00002 0.00000 -0.00384 -0.00390 1.98651 D1 -3.11955 0.00027 0.00000 0.00678 0.00672 -3.11282 D2 -0.31177 0.00002 0.00000 -0.01171 -0.01172 -0.32349 D3 -2.33607 0.00003 0.00000 -0.01029 -0.01029 -2.34636 D4 -1.98183 0.00000 0.00000 -0.00793 -0.00793 -1.98975 D5 0.59911 0.00025 0.00000 0.02342 0.02337 0.62248 D6 -2.87630 0.00000 0.00000 0.00493 0.00493 -2.87137 D7 1.38259 0.00000 0.00000 0.00636 0.00635 1.38894 D8 1.73683 -0.00002 0.00000 0.00872 0.00872 1.74555 D9 -1.18991 0.00014 0.00000 0.01387 0.01382 -1.17610 D10 1.61787 -0.00011 0.00000 -0.00462 -0.00463 1.61324 D11 -0.40643 -0.00011 0.00000 -0.00320 -0.00320 -0.40963 D12 -0.05219 -0.00013 0.00000 -0.00084 -0.00083 -0.05303 D13 -0.78315 0.00024 0.00000 0.01696 0.01692 -0.76623 D14 2.02463 -0.00001 0.00000 -0.00153 -0.00153 2.02311 D15 0.00033 -0.00001 0.00000 -0.00010 -0.00010 0.00023 D16 0.35457 -0.00004 0.00000 0.00226 0.00226 0.35684 D17 2.54368 0.00007 0.00000 0.00107 0.00107 2.54475 D18 3.00146 0.00006 0.00000 0.00191 0.00191 3.00337 D19 2.14453 0.00007 0.00000 0.00543 0.00546 2.14999 D20 -1.99424 0.00009 0.00000 0.00355 0.00356 -1.99068 D21 0.39850 0.00001 0.00000 -0.00415 -0.00418 0.39432 D22 0.85628 0.00000 0.00000 -0.00331 -0.00334 0.85294 D23 -0.00065 0.00001 0.00000 0.00021 0.00020 -0.00044 D24 2.14377 0.00003 0.00000 -0.00167 -0.00170 2.14207 D25 3.09830 0.00005 0.00000 0.00071 0.00074 3.09904 D26 -2.72711 0.00004 0.00000 0.00155 0.00158 -2.72553 D27 2.69915 0.00005 0.00000 0.00506 0.00513 2.70428 D28 -1.43962 0.00007 0.00000 0.00318 0.00323 -1.43639 D29 2.07621 -0.00008 0.00000 -0.00340 -0.00341 2.07279 D30 2.53399 -0.00009 0.00000 -0.00256 -0.00257 2.53142 D31 1.67706 -0.00008 0.00000 0.00096 0.00098 1.67803 D32 -2.46171 -0.00006 0.00000 -0.00093 -0.00093 -2.46263 D33 2.02225 0.00011 0.00000 0.00343 0.00344 2.02569 D34 3.11568 -0.00023 0.00000 -0.00538 -0.00533 3.11035 D35 -0.59450 -0.00025 0.00000 -0.02656 -0.02649 -0.62099 D36 0.78364 -0.00026 0.00000 -0.01716 -0.01711 0.76653 D37 1.19096 -0.00015 0.00000 -0.01430 -0.01425 1.17671 D38 0.30794 0.00001 0.00000 0.01306 0.01306 0.32100 D39 2.88095 -0.00001 0.00000 -0.00812 -0.00810 2.87285 D40 -2.02410 -0.00001 0.00000 0.00128 0.00128 -2.02282 D41 -1.61678 0.00010 0.00000 0.00414 0.00414 -1.61264 D42 2.33187 0.00002 0.00000 0.01177 0.01178 2.34364 D43 -1.37831 0.00000 0.00000 -0.00940 -0.00938 -1.38770 D44 -0.00018 -0.00001 0.00000 0.00000 0.00000 -0.00017 D45 0.40714 0.00010 0.00000 0.00286 0.00286 0.41000 D46 1.97787 0.00003 0.00000 0.00926 0.00926 1.98713 D47 -1.73231 0.00001 0.00000 -0.01192 -0.01190 -1.74421 D48 -0.35417 0.00001 0.00000 -0.00251 -0.00252 -0.35668 D49 0.05315 0.00011 0.00000 0.00034 0.00034 0.05349 D50 2.69978 0.00005 0.00000 0.00498 0.00505 2.70483 D51 1.67749 -0.00007 0.00000 0.00105 0.00107 1.67857 D52 2.14506 0.00007 0.00000 0.00543 0.00546 2.15052 D53 0.00034 0.00001 0.00000 0.00000 -0.00001 0.00034 D54 -1.43863 0.00007 0.00000 0.00311 0.00316 -1.43548 D55 -2.46092 -0.00005 0.00000 -0.00082 -0.00082 -2.46174 D56 -1.99336 0.00009 0.00000 0.00356 0.00357 -1.98979 D57 2.14511 0.00003 0.00000 -0.00187 -0.00190 2.14322 D58 3.09853 0.00005 0.00000 0.00071 0.00074 3.09927 D59 2.07624 -0.00008 0.00000 -0.00322 -0.00323 2.07300 D60 2.54380 0.00006 0.00000 0.00115 0.00115 2.54495 D61 0.39908 0.00000 0.00000 -0.00427 -0.00431 0.39477 D62 -2.72689 0.00004 0.00000 0.00148 0.00151 -2.72538 D63 2.53401 -0.00009 0.00000 -0.00245 -0.00246 2.53154 D64 3.00157 0.00005 0.00000 0.00192 0.00192 3.00349 D65 0.85685 -0.00001 0.00000 -0.00350 -0.00354 0.85331 D66 0.91266 -0.00013 0.00000 -0.00822 -0.00826 0.90440 D67 -2.70061 0.00001 0.00000 -0.00456 -0.00463 -2.70524 D68 -1.67658 0.00008 0.00000 -0.00142 -0.00146 -1.67804 D69 -0.00065 0.00001 0.00000 0.00021 0.00020 -0.00044 D70 -2.14598 -0.00004 0.00000 -0.00461 -0.00464 -2.15062 D71 1.43768 -0.00003 0.00000 -0.00288 -0.00292 1.43475 D72 2.46170 0.00004 0.00000 0.00026 0.00025 2.46195 D73 -2.14555 -0.00003 0.00000 0.00189 0.00191 -2.14364 D74 1.99230 -0.00008 0.00000 -0.00293 -0.00294 1.98937 D75 -3.09932 0.00002 0.00000 -0.00028 -0.00030 -3.09962 D76 -2.07530 0.00010 0.00000 0.00286 0.00287 -2.07243 D77 -0.39936 0.00003 0.00000 0.00449 0.00453 -0.39483 D78 -2.54469 -0.00002 0.00000 -0.00032 -0.00032 -2.54501 D79 2.72631 0.00001 0.00000 -0.00123 -0.00126 2.72505 D80 -2.53285 0.00009 0.00000 0.00191 0.00191 -2.53094 D81 -0.85691 0.00002 0.00000 0.00354 0.00357 -0.85334 D82 -3.00224 -0.00003 0.00000 -0.00128 -0.00127 -3.00352 D83 -0.39880 0.00003 0.00000 0.00438 0.00442 -0.39438 D84 -0.85641 0.00003 0.00000 0.00352 0.00354 -0.85287 D85 0.00034 0.00001 0.00000 0.00000 -0.00001 0.00034 D86 -2.14375 -0.00004 0.00000 0.00156 0.00158 -2.14217 D87 -2.54527 -0.00002 0.00000 -0.00032 -0.00031 -2.54558 D88 -3.00288 -0.00002 0.00000 -0.00119 -0.00118 -3.00407 D89 -2.14613 -0.00003 0.00000 -0.00470 -0.00473 -2.15086 D90 1.99297 -0.00008 0.00000 -0.00314 -0.00315 1.98982 D91 -3.09947 0.00003 0.00000 -0.00031 -0.00033 -3.09980 D92 2.72611 0.00002 0.00000 -0.00118 -0.00121 2.72490 D93 -2.70032 0.00001 0.00000 -0.00469 -0.00476 -2.70508 D94 1.43877 -0.00004 0.00000 -0.00313 -0.00317 1.43560 D95 -2.07542 0.00009 0.00000 0.00272 0.00273 -2.07268 D96 -2.53302 0.00009 0.00000 0.00185 0.00186 -2.53117 D97 -1.67627 0.00007 0.00000 -0.00166 -0.00169 -1.67797 D98 2.46282 0.00002 0.00000 -0.00010 -0.00011 2.46272 D99 2.02275 0.00012 0.00000 0.00325 0.00326 2.02601 D100 0.91403 -0.00018 0.00000 -0.00935 -0.00939 0.90465 D101 -0.40705 -0.00009 0.00000 -0.00300 -0.00299 -0.41005 D102 -0.05282 -0.00012 0.00000 -0.00055 -0.00055 -0.05337 D103 -1.19154 0.00016 0.00000 0.01434 0.01429 -1.17725 D104 1.61527 -0.00009 0.00000 -0.00412 -0.00412 1.61115 D105 -0.00018 -0.00001 0.00000 0.00000 0.00000 -0.00017 D106 0.35406 -0.00003 0.00000 0.00244 0.00244 0.35650 D107 -0.78466 0.00025 0.00000 0.01734 0.01729 -0.76737 D108 2.02215 0.00000 0.00000 -0.00112 -0.00112 2.02102 D109 -2.33553 0.00003 0.00000 -0.01046 -0.01046 -2.34600 D110 -1.98130 0.00000 0.00000 -0.00802 -0.00802 -1.98932 D111 -3.12002 0.00028 0.00000 0.00688 0.00682 -3.11319 D112 -0.31321 0.00003 0.00000 -0.01158 -0.01159 -0.32480 D113 1.38264 0.00000 0.00000 0.00600 0.00599 1.38863 D114 1.73687 -0.00003 0.00000 0.00844 0.00843 1.74531 D115 0.59815 0.00025 0.00000 0.02334 0.02328 0.62143 D116 -2.87822 0.00000 0.00000 0.00488 0.00486 -2.87336 D117 0.00033 -0.00001 0.00000 -0.00010 -0.00010 0.00023 D118 0.40780 0.00011 0.00000 0.00282 0.00282 0.41063 D119 2.33037 0.00003 0.00000 0.01200 0.01200 2.34238 D120 -1.37963 0.00000 0.00000 -0.00939 -0.00937 -1.38900 D121 -0.35378 0.00001 0.00000 -0.00251 -0.00251 -0.35629 D122 0.05369 0.00013 0.00000 0.00042 0.00041 0.05410 D123 1.97626 0.00005 0.00000 0.00960 0.00959 1.98585 D124 -1.73375 0.00002 0.00000 -0.01179 -0.01178 -1.74552 D125 0.78501 -0.00026 0.00000 -0.01746 -0.01741 0.76760 D126 1.19248 -0.00015 0.00000 -0.01453 -0.01448 1.17799 D127 3.11505 -0.00023 0.00000 -0.00535 -0.00530 3.10974 D128 -0.59496 -0.00026 0.00000 -0.02674 -0.02667 -0.62163 D129 -2.02170 -0.00002 0.00000 0.00094 0.00094 -2.02076 D130 -1.61423 0.00010 0.00000 0.00387 0.00387 -1.61036 D131 0.30834 0.00002 0.00000 0.01305 0.01305 0.32139 D132 2.88152 -0.00001 0.00000 -0.00834 -0.00832 2.87320 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.030707 0.001800 NO RMS Displacement 0.005906 0.001200 NO Predicted change in Energy=-1.785066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980856 -1.208568 -0.235949 2 1 0 1.303261 -2.125155 0.225864 3 1 0 0.851928 -1.281442 -1.300130 4 6 0 1.400893 -0.000853 0.307265 5 6 0 0.981497 1.206742 -0.235806 6 1 0 1.768423 -0.000910 1.318527 7 1 0 1.301925 2.123679 0.226719 8 1 0 0.850996 1.280225 -1.299717 9 6 0 -0.982503 -1.207277 0.235970 10 1 0 -1.305640 -2.123530 -0.225966 11 1 0 -0.853839 -1.280264 1.300168 12 6 0 -1.400551 0.000926 -0.307537 13 6 0 -0.980370 1.207969 0.236126 14 1 0 -1.766110 0.001259 -1.319526 15 1 0 -1.298828 2.125282 -0.227028 16 1 0 -0.851592 1.281100 1.300258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075801 0.000000 3 H 1.074437 1.801169 0.000000 4 C 1.389276 2.128102 2.127203 0.000000 5 C 2.415310 3.379084 2.709361 1.388921 0.000000 6 H 2.120164 2.433661 3.055666 1.075979 2.119817 7 H 3.379500 4.248835 3.758805 2.128360 1.075815 8 H 2.709715 3.758797 2.561667 2.127425 1.074401 9 C 2.019280 2.463193 2.393792 2.672287 3.147596 10 H 2.462787 2.647738 2.553045 3.480721 4.040026 11 H 2.393931 2.553635 3.109854 2.776070 3.451503 12 C 2.671910 3.480709 2.775494 2.868113 2.670822 13 C 3.147843 4.040395 3.451749 2.671464 2.017832 14 H 3.191182 4.041151 2.915445 3.560387 3.190139 15 H 4.038762 5.004218 4.169301 3.477702 2.458389 16 H 3.451992 4.171366 4.028725 2.775451 2.392747 6 7 8 9 10 6 H 0.000000 7 H 2.433833 0.000000 8 H 3.055844 1.801322 0.000000 9 C 3.192937 4.039056 3.450757 0.000000 10 H 4.042380 5.004309 4.170080 1.075789 0.000000 11 H 2.917763 4.169705 4.027650 1.074430 1.801196 12 C 3.561809 3.477771 2.773173 1.389215 2.128139 13 C 3.191997 2.459163 2.391221 2.415248 3.379085 14 H 4.410471 4.038364 2.912969 2.119945 2.433646 15 H 4.039488 2.640039 2.546866 3.379406 4.248818 16 H 2.916910 2.549522 3.107841 2.709589 3.758594 11 12 13 14 15 11 H 0.000000 12 C 2.127218 0.000000 13 C 2.709151 1.388912 0.000000 14 H 3.055705 1.075990 2.119809 0.000000 15 H 3.758735 2.128314 1.075821 2.433800 0.000000 16 H 2.561365 2.127254 1.074387 3.055750 1.801463 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 0.978277 1.206456 0.255974 2 1 0 1.311957 2.122348 -0.199161 3 1 0 0.827682 1.279679 1.317282 4 6 0 1.406915 -0.002156 -0.278456 5 6 0 0.974004 -1.208850 0.255941 6 1 0 1.795123 -0.002928 -1.281961 7 1 0 1.301990 -2.126475 -0.199873 8 1 0 0.821544 -1.281980 1.316952 9 6 0 -0.974982 1.209121 -0.256143 10 1 0 -1.305666 2.126067 0.199027 11 1 0 -0.824354 1.281759 -1.317479 12 6 0 -1.406555 0.001815 0.278717 13 6 0 -0.977762 -1.206125 -0.256159 14 1 0 -1.792808 0.002309 1.282990 15 1 0 -1.307526 -2.122750 0.200398 16 1 0 -0.827319 -1.279605 -1.317421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829998 4.0482492 2.4751032 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 231.8449892921 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) = -231.619285951 A.U. after 11 cycles Convg = 0.4335D-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 0.000279945 0.000667025 -0.000270109 2 1 -0.000580507 -0.000288618 0.000222090 3 1 -0.000133850 -0.000009899 0.000118907 4 6 0.001461948 -0.000182756 0.000447801 5 6 0.000077159 -0.000365096 -0.000267361 6 1 0.000179200 -0.000006683 -0.000085839 7 1 -0.000349809 0.000219958 0.000146739 8 1 0.000041163 -0.000025571 0.000089714 9 6 -0.000216255 0.000629816 0.000272351 10 1 0.000570534 -0.000287129 -0.000224836 11 1 0.000106773 -0.000004183 -0.000108104 12 6 -0.001480693 -0.000183407 -0.000465060 13 6 -0.000100668 -0.000386552 0.000220851 14 1 -0.000229230 0.000006824 0.000103366 15 1 0.000323039 0.000217376 -0.000111787 16 1 0.000051253 -0.000001106 -0.000088721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480693 RMS 0.000403370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000272283 RMS 0.000089402 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02262 0.00726 0.01740 0.01889 0.02041 Eigenvalues --- 0.02389 0.03234 0.03698 0.03714 0.04008 Eigenvalues --- 0.04155 0.04191 0.04426 0.04873 0.04951 Eigenvalues --- 0.04974 0.05184 0.05786 0.05979 0.06109 Eigenvalues --- 0.06804 0.06807 0.06834 0.09614 0.10206 Eigenvalues --- 0.10346 0.10572 0.12800 0.24753 0.24874 Eigenvalues --- 0.25020 0.26206 0.26930 0.27512 0.27959 Eigenvalues --- 0.28213 0.31585 0.32348 0.32487 0.33243 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R5 1 0.31756 -0.31010 0.24118 0.24053 -0.23161 R8 R25 R22 R6 R9 1 -0.23110 0.16760 0.16500 -0.15898 -0.15573 RFO step: Lambda0=1.674882892D-08 Lambda=-1.99063555D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066830 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 0.00016 0.00000 0.00016 0.00016 2.03313 R2 2.03039 -0.00003 0.00000 -0.00018 -0.00017 2.03022 R3 2.62535 -0.00007 0.00000 0.00027 0.00027 2.62562 R4 3.81589 0.00007 0.00000 -0.00003 -0.00003 3.81586 R5 4.65399 -0.00008 0.00000 -0.00284 -0.00284 4.65115 R6 4.52387 -0.00009 0.00000 -0.00211 -0.00211 4.52176 R7 5.04918 0.00022 0.00000 0.00259 0.00259 5.05177 R8 4.65476 -0.00010 0.00000 -0.00295 -0.00295 4.65181 R9 4.52361 -0.00010 0.00000 -0.00225 -0.00225 4.52136 R10 5.24492 0.00004 0.00000 0.00005 0.00005 5.24497 R11 2.62468 0.00005 0.00000 0.00045 0.00045 2.62513 R12 2.03331 -0.00002 0.00000 -0.00005 -0.00005 2.03325 R13 5.04989 0.00022 0.00000 0.00257 0.00257 5.05246 R14 5.24601 0.00004 0.00000 0.00009 0.00009 5.24610 R15 5.04834 0.00026 0.00000 0.00297 0.00297 5.05131 R16 5.24484 0.00008 0.00000 0.00078 0.00078 5.24562 R17 2.03300 0.00012 0.00000 0.00014 0.00014 2.03313 R18 2.03032 -0.00007 0.00000 -0.00014 -0.00014 2.03018 R19 5.04712 0.00027 0.00000 0.00319 0.00319 5.05031 R20 3.81315 0.00007 0.00000 0.00070 0.00070 3.81385 R21 4.64568 -0.00003 0.00000 -0.00102 -0.00102 4.64466 R22 4.52164 -0.00008 0.00000 -0.00131 -0.00131 4.52032 R23 4.64714 -0.00003 0.00000 -0.00114 -0.00114 4.64601 R24 5.24054 0.00010 0.00000 0.00147 0.00147 5.24200 R25 4.51875 -0.00006 0.00000 -0.00081 -0.00081 4.51794 R26 2.03295 0.00015 0.00000 0.00016 0.00016 2.03311 R27 2.03038 -0.00004 0.00000 -0.00017 -0.00017 2.03021 R28 2.62524 -0.00005 0.00000 0.00030 0.00030 2.62553 R29 2.62466 0.00004 0.00000 0.00043 0.00043 2.62510 R30 2.03333 -0.00002 0.00000 -0.00005 -0.00005 2.03327 R31 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R32 2.03030 -0.00005 0.00000 -0.00014 -0.00014 2.03016 A1 1.98597 0.00000 0.00000 0.00017 0.00016 1.98613 A2 2.07396 -0.00005 0.00000 0.00063 0.00063 2.07459 A3 1.53075 -0.00019 0.00000 -0.00253 -0.00253 1.52821 A4 1.49945 -0.00015 0.00000 -0.00148 -0.00148 1.49796 A5 2.29733 -0.00020 0.00000 -0.00220 -0.00221 2.29512 A6 2.07432 0.00012 0.00000 0.00019 0.00019 2.07450 A7 1.43781 -0.00012 0.00000 -0.00110 -0.00110 1.43672 A8 2.14308 -0.00008 0.00000 -0.00096 -0.00096 2.14211 A9 2.21690 0.00016 0.00000 0.00176 0.00176 2.21865 A10 1.45698 0.00019 0.00000 0.00162 0.00162 1.45860 A11 0.75938 0.00004 0.00000 0.00049 0.00049 0.75987 A12 0.85105 -0.00001 0.00000 0.00017 0.00017 0.85122 A13 0.86016 -0.00001 0.00000 -0.00012 -0.00012 0.86004 A14 2.10789 -0.00021 0.00000 -0.00132 -0.00132 2.10657 A15 2.06090 0.00009 0.00000 0.00038 0.00038 2.06128 A16 1.68449 -0.00017 0.00000 -0.00159 -0.00159 1.68290 A17 1.87135 -0.00014 0.00000 -0.00153 -0.00153 1.86981 A18 2.06085 0.00008 0.00000 0.00041 0.00041 2.06126 A19 1.68381 -0.00017 0.00000 -0.00139 -0.00139 1.68242 A20 1.87057 -0.00014 0.00000 -0.00134 -0.00134 1.86923 A21 1.90678 0.00006 0.00000 0.00055 0.00055 1.90734 A22 1.51202 0.00008 0.00000 0.00064 0.00064 1.51266 A23 1.90660 0.00006 0.00000 0.00063 0.00063 1.90723 A24 1.51174 0.00008 0.00000 0.00076 0.00076 1.51251 A25 0.93796 -0.00011 0.00000 -0.00079 -0.00080 0.93716 A26 1.04052 -0.00009 0.00000 -0.00067 -0.00067 1.03985 A27 1.04036 -0.00009 0.00000 -0.00065 -0.00065 1.03971 A28 0.95910 -0.00006 0.00000 -0.00050 -0.00050 0.95860 A29 2.07488 -0.00005 0.00000 0.00047 0.00047 2.07535 A30 2.07525 0.00005 0.00000 -0.00006 -0.00006 2.07518 A31 1.45783 0.00015 0.00000 0.00137 0.00137 1.45920 A32 2.21874 0.00012 0.00000 0.00132 0.00132 2.22006 A33 1.98626 0.00003 0.00000 0.00003 0.00003 1.98629 A34 2.29427 -0.00013 0.00000 -0.00153 -0.00153 2.29274 A35 1.52706 -0.00012 0.00000 -0.00169 -0.00169 1.52538 A36 1.49642 -0.00010 0.00000 -0.00084 -0.00084 1.49558 A37 1.43570 -0.00006 0.00000 -0.00053 -0.00053 1.43517 A38 2.14185 -0.00005 0.00000 -0.00060 -0.00060 2.14125 A39 0.85198 -0.00001 0.00000 -0.00004 -0.00004 0.85194 A40 0.86058 0.00000 0.00000 -0.00022 -0.00022 0.86036 A41 0.76046 0.00002 0.00000 0.00019 0.00019 0.76066 A42 0.75932 0.00004 0.00000 0.00050 0.00050 0.75982 A43 0.85090 -0.00001 0.00000 0.00018 0.00018 0.85108 A44 1.53038 -0.00018 0.00000 -0.00248 -0.00248 1.52790 A45 1.43803 -0.00011 0.00000 -0.00100 -0.00100 1.43703 A46 2.21646 0.00016 0.00000 0.00178 0.00178 2.21823 A47 0.86008 -0.00001 0.00000 -0.00008 -0.00008 0.86000 A48 1.49899 -0.00015 0.00000 -0.00146 -0.00146 1.49753 A49 2.14328 -0.00007 0.00000 -0.00086 -0.00086 2.14241 A50 2.29677 -0.00019 0.00000 -0.00214 -0.00214 2.29463 A51 1.45675 0.00019 0.00000 0.00162 0.00162 1.45836 A52 1.98604 0.00002 0.00000 0.00021 0.00021 1.98625 A53 2.07413 -0.00004 0.00000 0.00061 0.00061 2.07474 A54 2.07444 0.00009 0.00000 0.00007 0.00007 2.07452 A55 0.93818 -0.00011 0.00000 -0.00082 -0.00082 0.93735 A56 1.04116 -0.00010 0.00000 -0.00079 -0.00079 1.04037 A57 1.68432 -0.00018 0.00000 -0.00148 -0.00148 1.68284 A58 1.90513 0.00007 0.00000 0.00073 0.00073 1.90586 A59 1.04071 -0.00008 0.00000 -0.00065 -0.00065 1.04005 A60 0.95976 -0.00006 0.00000 -0.00057 -0.00057 0.95919 A61 1.87130 -0.00014 0.00000 -0.00141 -0.00141 1.86989 A62 1.51027 0.00009 0.00000 0.00082 0.00082 1.51109 A63 1.68480 -0.00017 0.00000 -0.00160 -0.00160 1.68320 A64 1.90512 0.00006 0.00000 0.00073 0.00073 1.90585 A65 1.87220 -0.00016 0.00000 -0.00165 -0.00165 1.87055 A66 1.50996 0.00009 0.00000 0.00091 0.00091 1.51086 A67 2.10789 -0.00021 0.00000 -0.00132 -0.00132 2.10657 A68 2.06062 0.00009 0.00000 0.00045 0.00045 2.06107 A69 2.06084 0.00008 0.00000 0.00036 0.00036 2.06119 A70 0.85175 -0.00001 0.00000 -0.00001 -0.00001 0.85174 A71 0.86071 -0.00002 0.00000 -0.00025 -0.00025 0.86046 A72 1.45740 0.00016 0.00000 0.00145 0.00145 1.45885 A73 2.29314 -0.00013 0.00000 -0.00141 -0.00141 2.29173 A74 0.76049 0.00002 0.00000 0.00018 0.00018 0.76067 A75 2.21790 0.00013 0.00000 0.00145 0.00145 2.21935 A76 1.52636 -0.00012 0.00000 -0.00163 -0.00163 1.52472 A77 1.43760 -0.00009 0.00000 -0.00086 -0.00086 1.43675 A78 1.49516 -0.00008 0.00000 -0.00068 -0.00068 1.49447 A79 2.14397 -0.00008 0.00000 -0.00096 -0.00096 2.14300 A80 2.07481 -0.00005 0.00000 0.00048 0.00048 2.07529 A81 2.07500 0.00009 0.00000 0.00004 0.00004 2.07504 A82 1.98651 0.00001 0.00000 -0.00004 -0.00004 1.98648 D1 -3.11282 0.00022 0.00000 0.00274 0.00274 -3.11008 D2 -0.32349 0.00012 0.00000 0.00118 0.00118 -0.32231 D3 -2.34636 0.00013 0.00000 0.00131 0.00131 -2.34505 D4 -1.98975 0.00007 0.00000 0.00100 0.00100 -1.98875 D5 0.62248 0.00009 0.00000 0.00092 0.00092 0.62340 D6 -2.87137 -0.00001 0.00000 -0.00064 -0.00064 -2.87201 D7 1.38894 -0.00001 0.00000 -0.00052 -0.00052 1.38843 D8 1.74555 -0.00006 0.00000 -0.00082 -0.00082 1.74473 D9 -1.17610 0.00004 0.00000 0.00105 0.00105 -1.17505 D10 1.61324 -0.00007 0.00000 -0.00051 -0.00051 1.61273 D11 -0.40963 -0.00006 0.00000 -0.00038 -0.00039 -0.41002 D12 -0.05303 -0.00011 0.00000 -0.00069 -0.00069 -0.05372 D13 -0.76623 0.00009 0.00000 0.00139 0.00139 -0.76484 D14 2.02311 -0.00001 0.00000 -0.00017 -0.00017 2.02294 D15 0.00023 0.00000 0.00000 -0.00004 -0.00004 0.00019 D16 0.35684 -0.00006 0.00000 -0.00035 -0.00035 0.35649 D17 2.54475 0.00007 0.00000 0.00128 0.00128 2.54603 D18 3.00337 0.00007 0.00000 0.00130 0.00130 3.00467 D19 2.14999 0.00005 0.00000 0.00158 0.00158 2.15157 D20 -1.99068 0.00007 0.00000 0.00152 0.00152 -1.98916 D21 0.39432 0.00003 0.00000 -0.00022 -0.00022 0.39410 D22 0.85294 0.00003 0.00000 -0.00020 -0.00020 0.85273 D23 -0.00044 0.00001 0.00000 0.00008 0.00008 -0.00037 D24 2.14207 0.00004 0.00000 0.00002 0.00002 2.14209 D25 3.09904 0.00002 0.00000 0.00010 0.00010 3.09914 D26 -2.72553 0.00002 0.00000 0.00012 0.00012 -2.72541 D27 2.70428 0.00000 0.00000 0.00040 0.00040 2.70468 D28 -1.43639 0.00003 0.00000 0.00034 0.00034 -1.43605 D29 2.07279 -0.00005 0.00000 -0.00056 -0.00056 2.07223 D30 2.53142 -0.00005 0.00000 -0.00055 -0.00055 2.53087 D31 1.67803 -0.00007 0.00000 -0.00027 -0.00027 1.67777 D32 -2.46263 -0.00004 0.00000 -0.00033 -0.00033 -2.46296 D33 2.02569 0.00008 0.00000 0.00095 0.00095 2.02664 D34 3.11035 -0.00018 0.00000 -0.00223 -0.00223 3.10812 D35 -0.62099 -0.00010 0.00000 -0.00144 -0.00144 -0.62243 D36 0.76653 -0.00010 0.00000 -0.00148 -0.00148 0.76505 D37 1.17671 -0.00005 0.00000 -0.00128 -0.00128 1.17542 D38 0.32100 -0.00007 0.00000 -0.00066 -0.00066 0.32034 D39 2.87285 0.00000 0.00000 0.00013 0.00013 2.87298 D40 -2.02282 0.00000 0.00000 0.00009 0.00009 -2.02273 D41 -1.61264 0.00006 0.00000 0.00029 0.00029 -1.61235 D42 2.34364 -0.00008 0.00000 -0.00074 -0.00074 2.34290 D43 -1.38770 0.00000 0.00000 0.00005 0.00005 -1.38764 D44 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00017 D45 0.41000 0.00005 0.00000 0.00021 0.00021 0.41021 D46 1.98713 -0.00003 0.00000 -0.00050 -0.00050 1.98663 D47 -1.74421 0.00004 0.00000 0.00029 0.00029 -1.74391 D48 -0.35668 0.00004 0.00000 0.00025 0.00025 -0.35644 D49 0.05349 0.00009 0.00000 0.00045 0.00045 0.05394 D50 2.70483 0.00000 0.00000 0.00032 0.00032 2.70515 D51 1.67857 -0.00007 0.00000 -0.00033 -0.00033 1.67823 D52 2.15052 0.00004 0.00000 0.00149 0.00149 2.15200 D53 0.00034 0.00001 0.00000 -0.00002 -0.00002 0.00032 D54 -1.43548 0.00003 0.00000 0.00031 0.00031 -1.43517 D55 -2.46174 -0.00004 0.00000 -0.00035 -0.00035 -2.46209 D56 -1.98979 0.00007 0.00000 0.00147 0.00147 -1.98832 D57 2.14322 0.00003 0.00000 -0.00003 -0.00003 2.14318 D58 3.09927 0.00003 0.00000 0.00007 0.00007 3.09933 D59 2.07300 -0.00004 0.00000 -0.00059 -0.00059 2.07241 D60 2.54495 0.00006 0.00000 0.00123 0.00123 2.54619 D61 0.39477 0.00003 0.00000 -0.00027 -0.00027 0.39450 D62 -2.72538 0.00002 0.00000 0.00009 0.00009 -2.72529 D63 2.53154 -0.00005 0.00000 -0.00057 -0.00057 2.53097 D64 3.00349 0.00006 0.00000 0.00126 0.00125 3.00475 D65 0.85331 0.00003 0.00000 -0.00025 -0.00025 0.85306 D66 0.90440 -0.00004 0.00000 -0.00036 -0.00036 0.90404 D67 -2.70524 0.00003 0.00000 -0.00023 -0.00023 -2.70547 D68 -1.67804 0.00007 0.00000 0.00015 0.00015 -1.67789 D69 -0.00044 0.00001 0.00000 0.00008 0.00008 -0.00037 D70 -2.15062 -0.00002 0.00000 -0.00139 -0.00139 -2.15201 D71 1.43475 -0.00001 0.00000 -0.00011 -0.00011 1.43464 D72 2.46195 0.00003 0.00000 0.00027 0.00027 2.46222 D73 -2.14364 -0.00003 0.00000 0.00020 0.00020 -2.14344 D74 1.98937 -0.00006 0.00000 -0.00127 -0.00127 1.98809 D75 -3.09962 0.00000 0.00000 -0.00003 -0.00003 -3.09965 D76 -2.07243 0.00005 0.00000 0.00036 0.00036 -2.07207 D77 -0.39483 -0.00002 0.00000 0.00029 0.00029 -0.39455 D78 -2.54501 -0.00004 0.00000 -0.00118 -0.00118 -2.54619 D79 2.72505 0.00000 0.00000 -0.00009 -0.00009 2.72496 D80 -2.53094 0.00004 0.00000 0.00030 0.00030 -2.53064 D81 -0.85334 -0.00002 0.00000 0.00022 0.00022 -0.85312 D82 -3.00352 -0.00005 0.00000 -0.00125 -0.00125 -3.00477 D83 -0.39438 -0.00001 0.00000 0.00023 0.00023 -0.39415 D84 -0.85287 -0.00002 0.00000 0.00017 0.00017 -0.85269 D85 0.00034 0.00001 0.00000 -0.00002 -0.00002 0.00032 D86 -2.14217 -0.00004 0.00000 -0.00001 -0.00001 -2.14218 D87 -2.54558 -0.00004 0.00000 -0.00110 -0.00110 -2.54668 D88 -3.00407 -0.00004 0.00000 -0.00116 -0.00116 -3.00522 D89 -2.15086 -0.00002 0.00000 -0.00135 -0.00135 -2.15221 D90 1.98982 -0.00007 0.00000 -0.00134 -0.00134 1.98848 D91 -3.09980 0.00000 0.00000 0.00000 0.00000 -3.09980 D92 2.72490 0.00000 0.00000 -0.00006 -0.00006 2.72484 D93 -2.70508 0.00003 0.00000 -0.00025 -0.00025 -2.70533 D94 1.43560 -0.00002 0.00000 -0.00024 -0.00024 1.43536 D95 -2.07268 0.00005 0.00000 0.00040 0.00040 -2.07229 D96 -2.53117 0.00004 0.00000 0.00034 0.00034 -2.53083 D97 -1.67797 0.00007 0.00000 0.00015 0.00015 -1.67782 D98 2.46272 0.00002 0.00000 0.00016 0.00016 2.46287 D99 2.02601 0.00008 0.00000 0.00077 0.00077 2.02678 D100 0.90465 -0.00006 0.00000 -0.00031 -0.00031 0.90434 D101 -0.41005 -0.00005 0.00000 -0.00033 -0.00033 -0.41037 D102 -0.05337 -0.00010 0.00000 -0.00063 -0.00063 -0.05400 D103 -1.17725 0.00005 0.00000 0.00121 0.00121 -1.17604 D104 1.61115 -0.00005 0.00000 -0.00032 -0.00032 1.61083 D105 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00017 D106 0.35650 -0.00005 0.00000 -0.00030 -0.00030 0.35621 D107 -0.76737 0.00010 0.00000 0.00155 0.00154 -0.76583 D108 2.02102 0.00000 0.00000 0.00002 0.00002 2.02104 D109 -2.34600 0.00012 0.00000 0.00129 0.00129 -2.34471 D110 -1.98932 0.00007 0.00000 0.00098 0.00098 -1.98834 D111 -3.11319 0.00023 0.00000 0.00282 0.00282 -3.11037 D112 -0.32480 0.00013 0.00000 0.00129 0.00129 -0.32350 D113 1.38863 -0.00001 0.00000 -0.00040 -0.00040 1.38822 D114 1.74531 -0.00006 0.00000 -0.00071 -0.00071 1.74460 D115 0.62143 0.00010 0.00000 0.00113 0.00113 0.62256 D116 -2.87336 0.00000 0.00000 -0.00040 -0.00040 -2.87376 D117 0.00023 0.00000 0.00000 -0.00004 -0.00004 0.00019 D118 0.41063 0.00005 0.00000 0.00014 0.00014 0.41077 D119 2.34238 -0.00007 0.00000 -0.00060 -0.00060 2.34178 D120 -1.38900 0.00001 0.00000 0.00027 0.00027 -1.38873 D121 -0.35629 0.00004 0.00000 0.00021 0.00021 -0.35608 D122 0.05410 0.00010 0.00000 0.00039 0.00039 0.05450 D123 1.98585 -0.00002 0.00000 -0.00035 -0.00035 1.98551 D124 -1.74552 0.00005 0.00000 0.00053 0.00053 -1.74500 D125 0.76760 -0.00010 0.00000 -0.00160 -0.00160 0.76600 D126 1.17799 -0.00005 0.00000 -0.00142 -0.00142 1.17657 D127 3.10974 -0.00017 0.00000 -0.00216 -0.00216 3.10758 D128 -0.62163 -0.00009 0.00000 -0.00129 -0.00129 -0.62292 D129 -2.02076 -0.00001 0.00000 -0.00009 -0.00009 -2.02085 D130 -1.61036 0.00005 0.00000 0.00009 0.00009 -1.61027 D131 0.32139 -0.00007 0.00000 -0.00065 -0.00065 0.32074 D132 2.87320 0.00000 0.00000 0.00022 0.00022 2.87342 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.003954 0.001800 NO RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-9.939062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980952 -1.208202 -0.235588 2 1 0 1.301218 -2.125589 0.226322 3 1 0 0.851096 -1.280867 -1.299577 4 6 0 1.402488 -0.000870 0.307677 5 6 0 0.981797 1.206528 -0.235431 6 1 0 1.770290 -0.001000 1.318811 7 1 0 1.300735 2.124088 0.227056 8 1 0 0.850916 1.279757 -1.299240 9 6 0 -0.982571 -1.206977 0.235592 10 1 0 -1.303583 -2.124023 -0.226448 11 1 0 -0.853060 -1.279690 1.299615 12 6 0 -1.402193 0.000857 -0.307924 13 6 0 -0.980642 1.207699 0.235713 14 1 0 -1.768202 0.001184 -1.319721 15 1 0 -1.297718 2.125637 -0.227318 16 1 0 -0.851177 1.280652 1.299700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075886 0.000000 3 H 1.074345 1.801259 0.000000 4 C 1.389417 2.128686 2.127367 0.000000 5 C 2.414730 3.379090 2.708620 1.389157 0.000000 6 H 2.120506 2.434633 3.055967 1.075951 2.120263 7 H 3.379417 4.249677 3.758524 2.128920 1.075887 8 H 2.708912 3.758522 2.560624 2.127538 1.074328 9 C 2.019265 2.461630 2.392600 2.673648 3.147317 10 H 2.461283 2.643859 2.550522 3.480789 4.039259 11 H 2.392814 2.551160 3.108046 2.776116 3.450267 12 C 2.673282 3.480751 2.775519 2.871447 2.672509 13 C 3.147468 4.039528 3.450412 2.673037 2.018203 14 H 3.193087 4.041627 2.916296 3.563945 3.192339 15 H 4.038179 5.003317 4.167902 3.478414 2.457847 16 H 3.450826 4.169823 4.026829 2.775863 2.392053 6 7 8 9 10 6 H 0.000000 7 H 2.434833 0.000000 8 H 3.056105 1.801336 0.000000 9 C 3.194681 4.038508 3.449815 0.000000 10 H 4.042740 5.003458 4.168749 1.075874 0.000000 11 H 2.918455 4.168324 4.025959 1.074340 1.801315 12 C 3.565238 3.478525 2.773949 1.389372 2.128727 13 C 3.194007 2.458561 2.390790 2.414677 3.379092 14 H 4.413931 4.039507 2.914610 2.120345 2.434671 15 H 4.040517 2.637881 2.545812 3.379336 4.249664 16 H 2.918062 2.548073 3.106704 2.708853 3.758405 11 12 13 14 15 11 H 0.000000 12 C 2.127329 0.000000 13 C 2.708371 1.389142 0.000000 14 H 3.055985 1.075962 2.120213 0.000000 15 H 3.758390 2.128873 1.075892 2.434748 0.000000 16 H 2.560343 2.127428 1.074315 3.056033 1.801439 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 0.977568 1.206629 0.256216 2 1 0 1.308897 2.123506 -0.198853 3 1 0 0.825358 1.279559 1.317220 4 6 0 1.408689 -0.001368 -0.277973 5 6 0 0.974807 -1.208099 0.256164 6 1 0 1.797783 -0.001854 -1.281107 7 1 0 1.302080 -2.126166 -0.199446 8 1 0 0.821359 -1.281061 1.316970 9 6 0 -0.975555 1.208304 -0.256365 10 1 0 -1.304892 2.125860 0.198753 11 1 0 -0.823473 1.280753 -1.317415 12 6 0 -1.408378 0.001135 0.278202 13 6 0 -0.977232 -1.206372 -0.256359 14 1 0 -1.795693 0.001423 1.282036 15 1 0 -1.305397 -2.123804 0.199898 16 1 0 -0.825415 -1.279589 -1.317369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5846026 4.0445715 2.4740226 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 231.8171103279 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) = -231.619302853 A.U. after 8 cycles Convg = 0.8412D-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 0.000254050 0.000565027 -0.000182326 2 1 -0.000457392 -0.000200522 0.000152789 3 1 -0.000044165 -0.000003179 0.000053412 4 6 0.000890039 -0.000129107 0.000271002 5 6 0.000099167 -0.000349116 -0.000181876 6 1 0.000169900 -0.000004002 -0.000080714 7 1 -0.000274647 0.000149855 0.000104416 8 1 0.000075296 -0.000027683 0.000038371 9 6 -0.000205633 0.000553650 0.000186031 10 1 0.000449587 -0.000200446 -0.000152782 11 1 0.000027829 -0.000007806 -0.000046246 12 6 -0.000901955 -0.000132756 -0.000291112 13 6 -0.000111696 -0.000351063 0.000142909 14 1 -0.000216703 0.000002161 0.000097600 15 1 0.000248535 0.000147747 -0.000075327 16 1 -0.000002212 -0.000012760 -0.000036147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901955 RMS 0.000280071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164230 RMS 0.000064475 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02248 0.00950 0.01740 0.01878 0.02011 Eigenvalues --- 0.02176 0.02404 0.03237 0.03701 0.03968 Eigenvalues --- 0.04036 0.04178 0.04195 0.04475 0.04950 Eigenvalues --- 0.04960 0.05172 0.05190 0.05787 0.05979 Eigenvalues --- 0.06112 0.06809 0.06838 0.09615 0.10164 Eigenvalues --- 0.10207 0.10561 0.11427 0.24754 0.24879 Eigenvalues --- 0.25034 0.25936 0.26940 0.27527 0.27753 Eigenvalues --- 0.28216 0.31582 0.32338 0.32495 0.33243 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R5 1 0.32145 -0.30557 0.24586 0.24503 -0.22450 R8 R25 R22 R6 R9 1 -0.22390 0.17201 0.17028 -0.15202 -0.14853 RFO step: Lambda0=3.097926965D-08 Lambda=-3.57717119D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166431 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00010 0.00000 0.00022 0.00022 2.03335 R2 2.03022 -0.00002 0.00000 -0.00031 -0.00030 2.02992 R3 2.62562 -0.00011 0.00000 -0.00015 -0.00016 2.62546 R4 3.81586 0.00006 0.00000 0.00156 0.00156 3.81742 R5 4.65115 -0.00006 0.00000 -0.00677 -0.00678 4.64437 R6 4.52176 -0.00004 0.00000 -0.00266 -0.00267 4.51910 R7 5.05177 0.00012 0.00000 0.00647 0.00647 5.05825 R8 4.65181 -0.00007 0.00000 -0.00700 -0.00701 4.64480 R9 4.52136 -0.00005 0.00000 -0.00299 -0.00300 4.51836 R10 5.24497 0.00002 0.00000 0.00115 0.00115 5.24612 R11 2.62513 -0.00003 0.00000 0.00033 0.00033 2.62546 R12 2.03325 -0.00002 0.00000 -0.00016 -0.00016 2.03309 R13 5.05246 0.00012 0.00000 0.00629 0.00630 5.05876 R14 5.24610 0.00002 0.00000 0.00127 0.00127 5.24737 R15 5.05131 0.00015 0.00000 0.00728 0.00729 5.05860 R16 5.24562 0.00005 0.00000 0.00253 0.00253 5.24815 R17 2.03313 0.00007 0.00000 0.00024 0.00024 2.03338 R18 2.03018 -0.00005 0.00000 -0.00023 -0.00023 2.02996 R19 5.05031 0.00016 0.00000 0.00781 0.00782 5.05813 R20 3.81385 0.00007 0.00000 0.00312 0.00312 3.81697 R21 4.64466 -0.00001 0.00000 -0.00192 -0.00192 4.64273 R22 4.52032 -0.00003 0.00000 -0.00114 -0.00114 4.51918 R23 4.64601 -0.00002 0.00000 -0.00240 -0.00240 4.64360 R24 5.24200 0.00006 0.00000 0.00456 0.00456 5.24657 R25 4.51794 -0.00002 0.00000 0.00027 0.00026 4.51820 R26 2.03311 0.00009 0.00000 0.00023 0.00024 2.03334 R27 2.03021 -0.00002 0.00000 -0.00030 -0.00030 2.02991 R28 2.62553 -0.00010 0.00000 -0.00010 -0.00010 2.62543 R29 2.62510 -0.00003 0.00000 0.00033 0.00033 2.62542 R30 2.03327 -0.00002 0.00000 -0.00017 -0.00017 2.03311 R31 2.03314 0.00007 0.00000 0.00023 0.00023 2.03337 R32 2.03016 -0.00003 0.00000 -0.00023 -0.00023 2.02993 A1 1.98613 0.00000 0.00000 0.00043 0.00041 1.98654 A2 2.07459 -0.00003 0.00000 0.00185 0.00187 2.07646 A3 1.52821 -0.00014 0.00000 -0.00688 -0.00689 1.52133 A4 1.49796 -0.00011 0.00000 -0.00412 -0.00411 1.49385 A5 2.29512 -0.00016 0.00000 -0.00624 -0.00625 2.28888 A6 2.07450 0.00008 0.00000 0.00043 0.00043 2.07493 A7 1.43672 -0.00008 0.00000 -0.00210 -0.00209 1.43462 A8 2.14211 -0.00006 0.00000 -0.00204 -0.00205 2.14007 A9 2.21865 0.00011 0.00000 0.00387 0.00387 2.22253 A10 1.45860 0.00014 0.00000 0.00377 0.00377 1.46237 A11 0.75987 0.00002 0.00000 0.00095 0.00095 0.76082 A12 0.85122 -0.00002 0.00000 0.00027 0.00027 0.85149 A13 0.86004 -0.00002 0.00000 -0.00059 -0.00059 0.85945 A14 2.10657 -0.00015 0.00000 -0.00320 -0.00320 2.10337 A15 2.06128 0.00007 0.00000 0.00113 0.00113 2.06241 A16 1.68290 -0.00013 0.00000 -0.00369 -0.00369 1.67921 A17 1.86981 -0.00010 0.00000 -0.00360 -0.00361 1.86621 A18 2.06126 0.00006 0.00000 0.00118 0.00118 2.06244 A19 1.68242 -0.00013 0.00000 -0.00326 -0.00326 1.67916 A20 1.86923 -0.00010 0.00000 -0.00314 -0.00315 1.86608 A21 1.90734 0.00005 0.00000 0.00162 0.00163 1.90897 A22 1.51266 0.00006 0.00000 0.00189 0.00190 1.51456 A23 1.90723 0.00004 0.00000 0.00183 0.00183 1.90906 A24 1.51251 0.00006 0.00000 0.00217 0.00217 1.51468 A25 0.93716 -0.00009 0.00000 -0.00224 -0.00224 0.93493 A26 1.03985 -0.00008 0.00000 -0.00207 -0.00207 1.03778 A27 1.03971 -0.00008 0.00000 -0.00194 -0.00195 1.03777 A28 0.95860 -0.00006 0.00000 -0.00172 -0.00173 0.95687 A29 2.07535 -0.00003 0.00000 0.00127 0.00128 2.07663 A30 2.07518 0.00004 0.00000 -0.00016 -0.00016 2.07502 A31 1.45920 0.00011 0.00000 0.00321 0.00321 1.46241 A32 2.22006 0.00008 0.00000 0.00283 0.00283 2.22288 A33 1.98629 0.00002 0.00000 0.00012 0.00011 1.98640 A34 2.29274 -0.00011 0.00000 -0.00436 -0.00436 2.28838 A35 1.52538 -0.00009 0.00000 -0.00455 -0.00456 1.52082 A36 1.49558 -0.00007 0.00000 -0.00233 -0.00233 1.49325 A37 1.43517 -0.00003 0.00000 -0.00072 -0.00072 1.43446 A38 2.14125 -0.00003 0.00000 -0.00112 -0.00112 2.14013 A39 0.85194 -0.00002 0.00000 -0.00027 -0.00027 0.85166 A40 0.86036 -0.00001 0.00000 -0.00085 -0.00085 0.85951 A41 0.76066 0.00001 0.00000 0.00028 0.00028 0.76094 A42 0.75982 0.00002 0.00000 0.00099 0.00099 0.76081 A43 0.85108 -0.00002 0.00000 0.00032 0.00032 0.85140 A44 1.52790 -0.00013 0.00000 -0.00677 -0.00678 1.52112 A45 1.43703 -0.00007 0.00000 -0.00191 -0.00191 1.43512 A46 2.21823 0.00011 0.00000 0.00397 0.00398 2.22221 A47 0.86000 -0.00002 0.00000 -0.00053 -0.00053 0.85947 A48 1.49753 -0.00011 0.00000 -0.00404 -0.00404 1.49349 A49 2.14241 -0.00005 0.00000 -0.00181 -0.00181 2.14060 A50 2.29463 -0.00015 0.00000 -0.00609 -0.00610 2.28853 A51 1.45836 0.00014 0.00000 0.00382 0.00382 1.46219 A52 1.98625 0.00000 0.00000 0.00042 0.00040 1.98665 A53 2.07474 -0.00003 0.00000 0.00175 0.00177 2.07651 A54 2.07452 0.00007 0.00000 0.00032 0.00032 2.07483 A55 0.93735 -0.00010 0.00000 -0.00232 -0.00232 0.93503 A56 1.04037 -0.00009 0.00000 -0.00234 -0.00234 1.03804 A57 1.68284 -0.00013 0.00000 -0.00348 -0.00348 1.67936 A58 1.90586 0.00006 0.00000 0.00215 0.00215 1.90801 A59 1.04005 -0.00007 0.00000 -0.00202 -0.00202 1.03803 A60 0.95919 -0.00007 0.00000 -0.00195 -0.00196 0.95723 A61 1.86989 -0.00011 0.00000 -0.00339 -0.00340 1.86649 A62 1.51109 0.00006 0.00000 0.00241 0.00242 1.51350 A63 1.68320 -0.00013 0.00000 -0.00377 -0.00377 1.67942 A64 1.90585 0.00005 0.00000 0.00220 0.00220 1.90805 A65 1.87055 -0.00012 0.00000 -0.00392 -0.00393 1.86662 A66 1.51086 0.00007 0.00000 0.00268 0.00269 1.51355 A67 2.10657 -0.00015 0.00000 -0.00320 -0.00320 2.10337 A68 2.06107 0.00007 0.00000 0.00128 0.00128 2.06235 A69 2.06119 0.00006 0.00000 0.00108 0.00109 2.06228 A70 0.85174 -0.00002 0.00000 -0.00019 -0.00019 0.85155 A71 0.86046 -0.00002 0.00000 -0.00092 -0.00092 0.85953 A72 1.45885 0.00012 0.00000 0.00340 0.00340 1.46225 A73 2.29173 -0.00010 0.00000 -0.00395 -0.00396 2.28777 A74 0.76067 0.00001 0.00000 0.00024 0.00024 0.76091 A75 2.21935 0.00009 0.00000 0.00317 0.00318 2.22252 A76 1.52472 -0.00009 0.00000 -0.00432 -0.00432 1.52040 A77 1.43675 -0.00006 0.00000 -0.00162 -0.00162 1.43513 A78 1.49447 -0.00005 0.00000 -0.00185 -0.00185 1.49262 A79 2.14300 -0.00005 0.00000 -0.00214 -0.00215 2.14086 A80 2.07529 -0.00004 0.00000 0.00134 0.00135 2.07664 A81 2.07504 0.00006 0.00000 -0.00003 -0.00003 2.07501 A82 1.98648 0.00000 0.00000 0.00004 0.00003 1.98651 D1 -3.11008 0.00016 0.00000 0.00695 0.00694 -3.10314 D2 -0.32231 0.00010 0.00000 0.00441 0.00441 -0.31790 D3 -2.34505 0.00010 0.00000 0.00418 0.00417 -2.34088 D4 -1.98875 0.00007 0.00000 0.00346 0.00346 -1.98529 D5 0.62340 0.00007 0.00000 0.00190 0.00190 0.62530 D6 -2.87201 0.00001 0.00000 -0.00064 -0.00064 -2.87265 D7 1.38843 0.00001 0.00000 -0.00087 -0.00087 1.38756 D8 1.74473 -0.00003 0.00000 -0.00159 -0.00158 1.74314 D9 -1.17505 0.00002 0.00000 0.00170 0.00169 -1.17335 D10 1.61273 -0.00004 0.00000 -0.00084 -0.00084 1.61188 D11 -0.41002 -0.00004 0.00000 -0.00107 -0.00108 -0.41109 D12 -0.05372 -0.00007 0.00000 -0.00179 -0.00179 -0.05551 D13 -0.76484 0.00006 0.00000 0.00263 0.00263 -0.76221 D14 2.02294 -0.00001 0.00000 0.00009 0.00009 2.02303 D15 0.00019 0.00000 0.00000 -0.00014 -0.00014 0.00005 D16 0.35649 -0.00004 0.00000 -0.00086 -0.00085 0.35564 D17 2.54603 0.00005 0.00000 0.00330 0.00329 2.54932 D18 3.00467 0.00006 0.00000 0.00344 0.00343 3.00809 D19 2.15157 0.00004 0.00000 0.00380 0.00379 2.15536 D20 -1.98916 0.00006 0.00000 0.00409 0.00408 -1.98508 D21 0.39410 0.00002 0.00000 -0.00023 -0.00024 0.39386 D22 0.85273 0.00003 0.00000 -0.00010 -0.00010 0.85264 D23 -0.00037 0.00001 0.00000 0.00027 0.00027 -0.00010 D24 2.14209 0.00003 0.00000 0.00056 0.00055 2.14264 D25 3.09914 0.00002 0.00000 0.00024 0.00024 3.09938 D26 -2.72541 0.00003 0.00000 0.00038 0.00038 -2.72503 D27 2.70468 0.00000 0.00000 0.00074 0.00074 2.70542 D28 -1.43605 0.00002 0.00000 0.00103 0.00103 -1.43502 D29 2.07223 -0.00003 0.00000 -0.00127 -0.00127 2.07097 D30 2.53087 -0.00003 0.00000 -0.00113 -0.00113 2.52974 D31 1.67777 -0.00005 0.00000 -0.00077 -0.00076 1.67700 D32 -2.46296 -0.00003 0.00000 -0.00048 -0.00048 -2.46344 D33 2.02664 0.00005 0.00000 0.00241 0.00242 2.02906 D34 3.10812 -0.00012 0.00000 -0.00547 -0.00546 3.10265 D35 -0.62243 -0.00007 0.00000 -0.00318 -0.00318 -0.62561 D36 0.76505 -0.00006 0.00000 -0.00283 -0.00283 0.76223 D37 1.17542 -0.00003 0.00000 -0.00227 -0.00227 1.17316 D38 0.32034 -0.00006 0.00000 -0.00292 -0.00292 0.31742 D39 2.87298 -0.00001 0.00000 -0.00063 -0.00063 2.87235 D40 -2.02273 0.00000 0.00000 -0.00028 -0.00028 -2.02301 D41 -1.61235 0.00003 0.00000 0.00028 0.00028 -1.61208 D42 2.34290 -0.00007 0.00000 -0.00263 -0.00263 2.34027 D43 -1.38764 -0.00002 0.00000 -0.00034 -0.00034 -1.38799 D44 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00015 D45 0.41021 0.00003 0.00000 0.00056 0.00057 0.41078 D46 1.98663 -0.00004 0.00000 -0.00202 -0.00202 1.98461 D47 -1.74391 0.00001 0.00000 0.00027 0.00026 -1.74365 D48 -0.35644 0.00003 0.00000 0.00062 0.00062 -0.35582 D49 0.05394 0.00006 0.00000 0.00118 0.00117 0.05511 D50 2.70515 0.00000 0.00000 0.00049 0.00049 2.70564 D51 1.67823 -0.00005 0.00000 -0.00103 -0.00103 1.67720 D52 2.15200 0.00004 0.00000 0.00349 0.00348 2.15549 D53 0.00032 0.00001 0.00000 -0.00002 -0.00002 0.00030 D54 -1.43517 0.00002 0.00000 0.00080 0.00080 -1.43437 D55 -2.46209 -0.00003 0.00000 -0.00072 -0.00072 -2.46281 D56 -1.98832 0.00005 0.00000 0.00380 0.00379 -1.98452 D57 2.14318 0.00002 0.00000 0.00029 0.00029 2.14347 D58 3.09933 0.00002 0.00000 0.00010 0.00010 3.09944 D59 2.07241 -0.00003 0.00000 -0.00141 -0.00142 2.07100 D60 2.54619 0.00005 0.00000 0.00311 0.00310 2.54929 D61 0.39450 0.00002 0.00000 -0.00040 -0.00040 0.39410 D62 -2.72529 0.00003 0.00000 0.00029 0.00029 -2.72500 D63 2.53097 -0.00003 0.00000 -0.00123 -0.00123 2.52974 D64 3.00475 0.00006 0.00000 0.00329 0.00329 3.00803 D65 0.85306 0.00003 0.00000 -0.00022 -0.00022 0.85284 D66 0.90404 -0.00002 0.00000 -0.00088 -0.00088 0.90316 D67 -2.70547 0.00002 0.00000 -0.00029 -0.00029 -2.70576 D68 -1.67789 0.00005 0.00000 0.00060 0.00060 -1.67729 D69 -0.00037 0.00001 0.00000 0.00027 0.00027 -0.00010 D70 -2.15201 -0.00002 0.00000 -0.00319 -0.00319 -2.15520 D71 1.43464 -0.00001 0.00000 -0.00041 -0.00041 1.43423 D72 2.46222 0.00002 0.00000 0.00049 0.00049 2.46271 D73 -2.14344 -0.00002 0.00000 0.00015 0.00015 -2.14329 D74 1.98809 -0.00004 0.00000 -0.00331 -0.00330 1.98479 D75 -3.09965 0.00000 0.00000 -0.00011 -0.00011 -3.09976 D76 -2.07207 0.00003 0.00000 0.00079 0.00079 -2.07128 D77 -0.39455 -0.00001 0.00000 0.00045 0.00045 -0.39409 D78 -2.54619 -0.00004 0.00000 -0.00301 -0.00300 -2.54919 D79 2.72496 -0.00001 0.00000 -0.00033 -0.00033 2.72463 D80 -2.53064 0.00002 0.00000 0.00056 0.00056 -2.53008 D81 -0.85312 -0.00002 0.00000 0.00023 0.00023 -0.85289 D82 -3.00477 -0.00005 0.00000 -0.00323 -0.00323 -3.00799 D83 -0.39415 -0.00001 0.00000 0.00028 0.00029 -0.39386 D84 -0.85269 -0.00002 0.00000 0.00003 0.00003 -0.85266 D85 0.00032 0.00001 0.00000 -0.00002 -0.00002 0.00030 D86 -2.14218 -0.00003 0.00000 -0.00040 -0.00040 -2.14258 D87 -2.54668 -0.00003 0.00000 -0.00271 -0.00270 -2.54938 D88 -3.00522 -0.00004 0.00000 -0.00295 -0.00295 -3.00817 D89 -2.15221 -0.00002 0.00000 -0.00301 -0.00301 -2.15522 D90 1.98848 -0.00005 0.00000 -0.00339 -0.00338 1.98510 D91 -3.09980 0.00000 0.00000 -0.00001 -0.00001 -3.09981 D92 2.72484 -0.00001 0.00000 -0.00026 -0.00026 2.72458 D93 -2.70533 0.00002 0.00000 -0.00031 -0.00032 -2.70565 D94 1.43536 -0.00002 0.00000 -0.00070 -0.00070 1.43466 D95 -2.07229 0.00003 0.00000 0.00095 0.00095 -2.07134 D96 -2.53083 0.00002 0.00000 0.00070 0.00070 -2.53013 D97 -1.67782 0.00005 0.00000 0.00065 0.00064 -1.67718 D98 2.46287 0.00002 0.00000 0.00026 0.00026 2.46314 D99 2.02678 0.00006 0.00000 0.00202 0.00203 2.02881 D100 0.90434 -0.00004 0.00000 -0.00082 -0.00082 0.90352 D101 -0.41037 -0.00003 0.00000 -0.00095 -0.00095 -0.41132 D102 -0.05400 -0.00007 0.00000 -0.00170 -0.00170 -0.05570 D103 -1.17604 0.00003 0.00000 0.00211 0.00210 -1.17394 D104 1.61083 -0.00003 0.00000 -0.00027 -0.00027 1.61056 D105 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00015 D106 0.35621 -0.00004 0.00000 -0.00075 -0.00074 0.35547 D107 -0.76583 0.00006 0.00000 0.00307 0.00306 -0.76277 D108 2.02104 0.00000 0.00000 0.00069 0.00069 2.02173 D109 -2.34471 0.00010 0.00000 0.00415 0.00414 -2.34057 D110 -1.98834 0.00007 0.00000 0.00339 0.00339 -1.98495 D111 -3.11037 0.00016 0.00000 0.00720 0.00720 -3.10318 D112 -0.32350 0.00011 0.00000 0.00483 0.00483 -0.31868 D113 1.38822 0.00001 0.00000 -0.00050 -0.00050 1.38773 D114 1.74460 -0.00002 0.00000 -0.00125 -0.00125 1.74335 D115 0.62256 0.00007 0.00000 0.00256 0.00255 0.62512 D116 -2.87376 0.00002 0.00000 0.00018 0.00018 -2.87357 D117 0.00019 0.00000 0.00000 -0.00014 -0.00014 0.00005 D118 0.41077 0.00003 0.00000 0.00032 0.00032 0.41109 D119 2.34178 -0.00006 0.00000 -0.00214 -0.00214 2.33964 D120 -1.38873 -0.00001 0.00000 0.00035 0.00035 -1.38838 D121 -0.35608 0.00003 0.00000 0.00047 0.00047 -0.35562 D122 0.05450 0.00006 0.00000 0.00092 0.00092 0.05542 D123 1.98551 -0.00003 0.00000 -0.00153 -0.00153 1.98397 D124 -1.74500 0.00002 0.00000 0.00095 0.00095 -1.74405 D125 0.76600 -0.00006 0.00000 -0.00321 -0.00320 0.76279 D126 1.17657 -0.00003 0.00000 -0.00275 -0.00275 1.17382 D127 3.10758 -0.00012 0.00000 -0.00521 -0.00521 3.10238 D128 -0.62292 -0.00007 0.00000 -0.00273 -0.00272 -0.62564 D129 -2.02085 -0.00001 0.00000 -0.00087 -0.00087 -2.02172 D130 -1.61027 0.00003 0.00000 -0.00042 -0.00042 -1.61069 D131 0.32074 -0.00006 0.00000 -0.00288 -0.00287 0.31787 D132 2.87342 -0.00001 0.00000 -0.00039 -0.00039 2.87303 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010460 0.001800 NO RMS Displacement 0.001666 0.001200 NO Predicted change in Energy=-1.788734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981586 -1.206949 -0.234924 2 1 0 1.295915 -2.126358 0.227316 3 1 0 0.849928 -1.278997 -1.298573 4 6 0 1.406234 -0.000915 0.308588 5 6 0 0.982875 1.205655 -0.234733 6 1 0 1.775117 -0.001209 1.319236 7 1 0 1.297726 2.124753 0.227802 8 1 0 0.851541 1.278191 -1.298411 9 6 0 -0.983110 -1.205837 0.234911 10 1 0 -1.298241 -2.124881 -0.227500 11 1 0 -0.851993 -1.277945 1.298620 12 6 0 -1.406068 0.000702 -0.308759 13 6 0 -0.981631 1.206739 0.234859 14 1 0 -1.773737 0.000948 -1.319860 15 1 0 -1.294956 2.126225 -0.227938 16 1 0 -0.850838 1.279061 1.298606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 H 1.074185 1.801462 0.000000 4 C 1.389335 2.129856 2.127425 0.000000 5 C 2.412604 3.378431 2.706091 1.389331 0.000000 6 H 2.121064 2.436838 3.056410 1.075865 2.121082 7 H 3.378506 4.251112 3.757108 2.129968 1.076017 8 H 2.706259 3.757162 2.557189 2.127496 1.074206 9 C 2.020093 2.457920 2.391015 2.676981 3.146578 10 H 2.457695 2.633725 2.545063 3.480346 4.036832 11 H 2.391403 2.545782 3.105148 2.776789 3.447634 12 C 2.676708 3.480299 2.776127 2.879264 2.676647 13 C 3.146555 4.036931 3.447450 2.676894 2.019852 14 H 3.198110 4.042518 2.919303 3.572682 3.198082 15 H 4.036427 5.000433 4.164412 3.479800 2.456829 16 H 3.448151 4.165705 4.022637 2.777202 2.391448 6 7 8 9 10 6 H 0.000000 7 H 2.436975 0.000000 8 H 3.056457 1.801409 0.000000 9 C 3.199173 4.036719 3.447813 0.000000 10 H 4.043254 5.000574 4.165251 1.075999 0.000000 11 H 2.920990 4.164889 4.022490 1.074183 1.801522 12 C 3.573557 3.479942 2.776363 1.389319 2.129867 13 C 3.199168 2.457289 2.390929 2.412577 3.378419 14 H 4.422578 4.042239 2.919572 2.121021 2.436903 15 H 4.042904 2.632433 2.544115 3.378478 4.251107 16 H 2.921500 2.545220 3.105252 2.706227 3.757126 11 12 13 14 15 11 H 0.000000 12 C 2.127347 0.000000 13 C 2.705928 1.389314 0.000000 14 H 3.056406 1.075874 2.120971 0.000000 15 H 3.756989 2.129959 1.076015 2.436868 0.000000 16 H 2.557007 2.127464 1.074195 3.056416 1.801462 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 0.976641 1.206433 0.256741 2 1 0 1.301618 2.125693 -0.198378 3 1 0 0.821308 1.278560 1.317185 4 6 0 1.412776 0.000200 -0.277148 5 6 0 0.976859 -1.206171 0.256600 6 1 0 1.804125 0.000311 -1.279311 7 1 0 1.301547 -2.125418 -0.198785 8 1 0 0.821786 -1.278629 1.317081 9 6 0 -0.977080 1.206186 -0.256828 10 1 0 -1.302043 2.125379 0.198426 11 1 0 -0.822221 1.278216 -1.317346 12 6 0 -1.412604 -0.000154 0.277277 13 6 0 -0.976677 -1.206390 -0.256722 14 1 0 -1.802748 -0.000217 1.279920 15 1 0 -1.300662 -2.125727 0.198975 16 1 0 -0.822207 -1.278791 -1.317284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904232 4.0344583 2.4716271 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 231.7640703106 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) = -231.619321429 A.U. after 10 cycles Convg = 0.9056D-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 0.000086630 0.000047274 -0.000069419 2 1 -0.000099971 -0.000033359 0.000001507 3 1 0.000090304 0.000006223 -0.000050473 4 6 -0.000228901 -0.000020802 0.000054450 5 6 0.000034546 0.000003784 -0.000062316 6 1 0.000097144 0.000002026 -0.000032819 7 1 -0.000059743 0.000010560 -0.000001854 8 1 0.000087138 -0.000024180 -0.000037595 9 6 -0.000081170 0.000059175 0.000068162 10 1 0.000097271 -0.000033830 0.000003661 11 1 -0.000078927 -0.000004963 0.000052100 12 6 0.000234404 -0.000013767 -0.000077911 13 6 -0.000020484 0.000016630 0.000045745 14 1 -0.000132202 -0.000006051 0.000046321 15 1 0.000039865 0.000009607 0.000016235 16 1 -0.000065904 -0.000018326 0.000044207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234404 RMS 0.000071828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044370 RMS 0.000012413 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02239 0.00732 0.01740 0.01861 0.01962 Eigenvalues --- 0.02104 0.02408 0.03241 0.03703 0.03959 Eigenvalues --- 0.04024 0.04174 0.04191 0.04511 0.04945 Eigenvalues --- 0.04957 0.05162 0.05182 0.05785 0.05978 Eigenvalues --- 0.06109 0.06816 0.06848 0.09623 0.10172 Eigenvalues --- 0.10209 0.10564 0.11465 0.24785 0.24894 Eigenvalues --- 0.25067 0.25932 0.26969 0.27567 0.27774 Eigenvalues --- 0.28231 0.31578 0.32334 0.32512 0.33251 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R5 1 -0.31611 0.31119 -0.24201 -0.24119 0.22777 R8 R25 R22 R6 R9 1 0.22716 -0.16893 -0.16736 0.15492 0.15126 RFO step: Lambda0=4.857106944D-09 Lambda=-8.82600225D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018004 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00001 0.00000 0.00000 0.00000 2.03335 R2 2.02992 0.00000 0.00000 0.00004 0.00004 2.02996 R3 2.62546 -0.00001 0.00000 -0.00007 -0.00007 2.62539 R4 3.81742 0.00001 0.00000 0.00081 0.00081 3.81823 R5 4.64437 -0.00002 0.00000 -0.00032 -0.00032 4.64405 R6 4.51910 0.00004 0.00000 0.00123 0.00123 4.52033 R7 5.05825 -0.00002 0.00000 0.00040 0.00040 5.05865 R8 4.64480 -0.00002 0.00000 -0.00033 -0.00033 4.64447 R9 4.51836 0.00004 0.00000 0.00127 0.00127 4.51964 R10 5.24612 0.00001 0.00000 0.00072 0.00072 5.24684 R11 2.62546 0.00000 0.00000 -0.00008 -0.00008 2.62537 R12 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 R13 5.05876 -0.00002 0.00000 0.00033 0.00033 5.05909 R14 5.24737 0.00001 0.00000 0.00065 0.00065 5.24802 R15 5.05860 -0.00002 0.00000 0.00049 0.00049 5.05909 R16 5.24815 0.00000 0.00000 0.00047 0.00047 5.24862 R17 2.03338 0.00000 0.00000 -0.00001 -0.00001 2.03337 R18 2.02996 -0.00001 0.00000 0.00003 0.00003 2.02998 R19 5.05813 -0.00001 0.00000 0.00054 0.00054 5.05867 R20 3.81697 0.00000 0.00000 0.00107 0.00107 3.81804 R21 4.64273 -0.00001 0.00000 0.00037 0.00037 4.64311 R22 4.51918 0.00003 0.00000 0.00121 0.00121 4.52039 R23 4.64360 -0.00002 0.00000 0.00021 0.00021 4.64382 R24 5.24657 0.00001 0.00000 0.00075 0.00075 5.24731 R25 4.51820 0.00004 0.00000 0.00139 0.00139 4.51959 R26 2.03334 0.00001 0.00000 0.00001 0.00001 2.03335 R27 2.02991 0.00001 0.00000 0.00004 0.00004 2.02995 R28 2.62543 -0.00001 0.00000 -0.00007 -0.00007 2.62536 R29 2.62542 0.00000 0.00000 -0.00007 -0.00007 2.62535 R30 2.03311 0.00000 0.00000 0.00000 0.00000 2.03311 R31 2.03337 0.00000 0.00000 -0.00001 -0.00001 2.03336 R32 2.02993 0.00000 0.00000 0.00003 0.00003 2.02997 A1 1.98654 0.00000 0.00000 0.00003 0.00003 1.98657 A2 2.07646 0.00002 0.00000 0.00028 0.00028 2.07674 A3 1.52133 -0.00003 0.00000 -0.00075 -0.00075 1.52058 A4 1.49385 -0.00001 0.00000 -0.00045 -0.00045 1.49341 A5 2.28888 -0.00002 0.00000 -0.00068 -0.00068 2.28819 A6 2.07493 -0.00001 0.00000 -0.00002 -0.00002 2.07491 A7 1.43462 0.00002 0.00000 0.00033 0.00033 1.43495 A8 2.14007 0.00002 0.00000 0.00018 0.00018 2.14024 A9 2.22253 0.00000 0.00000 -0.00007 -0.00007 2.22246 A10 1.46237 -0.00001 0.00000 -0.00001 -0.00001 1.46236 A11 0.76082 0.00000 0.00000 -0.00006 -0.00006 0.76075 A12 0.85149 0.00001 0.00000 0.00003 0.00003 0.85152 A13 0.85945 0.00000 0.00000 -0.00013 -0.00013 0.85931 A14 2.10337 0.00001 0.00000 -0.00010 -0.00010 2.10327 A15 2.06241 0.00000 0.00000 0.00017 0.00017 2.06258 A16 1.67921 0.00001 0.00000 0.00001 0.00001 1.67921 A17 1.86621 0.00001 0.00000 -0.00002 -0.00002 1.86618 A18 2.06244 0.00000 0.00000 0.00016 0.00016 2.06260 A19 1.67916 0.00001 0.00000 0.00006 0.00006 1.67923 A20 1.86608 0.00001 0.00000 0.00005 0.00005 1.86613 A21 1.90897 0.00001 0.00000 0.00025 0.00025 1.90922 A22 1.51456 0.00000 0.00000 0.00029 0.00029 1.51485 A23 1.90906 0.00000 0.00000 0.00026 0.00026 1.90932 A24 1.51468 0.00000 0.00000 0.00030 0.00030 1.51498 A25 0.93493 0.00000 0.00000 -0.00014 -0.00014 0.93479 A26 1.03778 0.00000 0.00000 -0.00022 -0.00021 1.03757 A27 1.03777 0.00000 0.00000 -0.00019 -0.00019 1.03757 A28 0.95687 -0.00001 0.00000 -0.00027 -0.00027 0.95660 A29 2.07663 0.00001 0.00000 0.00020 0.00020 2.07683 A30 2.07502 -0.00002 0.00000 -0.00006 -0.00006 2.07497 A31 1.46241 -0.00001 0.00000 -0.00006 -0.00006 1.46236 A32 2.22288 -0.00001 0.00000 -0.00020 -0.00020 2.22268 A33 1.98640 0.00001 0.00000 0.00009 0.00009 1.98649 A34 2.28838 -0.00001 0.00000 -0.00051 -0.00051 2.28787 A35 1.52082 -0.00002 0.00000 -0.00050 -0.00050 1.52032 A36 1.49325 0.00000 0.00000 -0.00025 -0.00025 1.49300 A37 1.43446 0.00003 0.00000 0.00033 0.00033 1.43479 A38 2.14013 0.00002 0.00000 0.00014 0.00014 2.14027 A39 0.85166 0.00001 0.00000 -0.00005 -0.00005 0.85161 A40 0.85951 0.00000 0.00000 -0.00018 -0.00018 0.85933 A41 0.76094 0.00000 0.00000 -0.00011 -0.00011 0.76083 A42 0.76081 0.00000 0.00000 -0.00005 -0.00005 0.76075 A43 0.85140 0.00001 0.00000 0.00005 0.00005 0.85144 A44 1.52112 -0.00003 0.00000 -0.00074 -0.00074 1.52038 A45 1.43512 0.00002 0.00000 0.00029 0.00029 1.43541 A46 2.22221 0.00000 0.00000 -0.00003 -0.00003 2.22218 A47 0.85947 -0.00001 0.00000 -0.00014 -0.00014 0.85933 A48 1.49349 -0.00001 0.00000 -0.00042 -0.00042 1.49307 A49 2.14060 0.00001 0.00000 0.00015 0.00015 2.14075 A50 2.28853 -0.00002 0.00000 -0.00067 -0.00067 2.28787 A51 1.46219 -0.00001 0.00000 0.00002 0.00002 1.46221 A52 1.98665 0.00000 0.00000 -0.00002 -0.00002 1.98664 A53 2.07651 0.00002 0.00000 0.00026 0.00026 2.07676 A54 2.07483 -0.00001 0.00000 0.00003 0.00003 2.07486 A55 0.93503 0.00000 0.00000 -0.00015 -0.00015 0.93488 A56 1.03804 -0.00001 0.00000 -0.00025 -0.00025 1.03779 A57 1.67936 0.00001 0.00000 0.00004 0.00004 1.67940 A58 1.90801 0.00001 0.00000 0.00035 0.00035 1.90837 A59 1.03803 0.00000 0.00000 -0.00024 -0.00024 1.03779 A60 0.95723 -0.00001 0.00000 -0.00032 -0.00032 0.95691 A61 1.86649 0.00000 0.00000 -0.00001 -0.00001 1.86648 A62 1.51350 0.00001 0.00000 0.00040 0.00040 1.51391 A63 1.67942 0.00001 0.00000 -0.00003 -0.00003 1.67940 A64 1.90805 0.00001 0.00000 0.00040 0.00040 1.90844 A65 1.86662 0.00000 0.00000 -0.00008 -0.00008 1.86655 A66 1.51355 0.00001 0.00000 0.00045 0.00045 1.51400 A67 2.10337 0.00001 0.00000 -0.00010 -0.00010 2.10327 A68 2.06235 0.00000 0.00000 0.00015 0.00015 2.06251 A69 2.06228 0.00000 0.00000 0.00020 0.00020 2.06248 A70 0.85155 0.00001 0.00000 -0.00004 -0.00004 0.85152 A71 0.85953 -0.00001 0.00000 -0.00018 -0.00018 0.85935 A72 1.46225 -0.00001 0.00000 -0.00004 -0.00004 1.46221 A73 2.28777 0.00000 0.00000 -0.00040 -0.00040 2.28737 A74 0.76091 0.00000 0.00000 -0.00010 -0.00010 0.76081 A75 2.22252 -0.00001 0.00000 -0.00015 -0.00015 2.22237 A76 1.52040 -0.00001 0.00000 -0.00043 -0.00043 1.51998 A77 1.43513 0.00002 0.00000 0.00022 0.00022 1.43535 A78 1.49262 0.00001 0.00000 -0.00014 -0.00014 1.49248 A79 2.14086 0.00001 0.00000 0.00000 0.00000 2.14086 A80 2.07664 0.00001 0.00000 0.00021 0.00021 2.07686 A81 2.07501 -0.00002 0.00000 -0.00008 -0.00008 2.07494 A82 1.98651 0.00001 0.00000 0.00009 0.00009 1.98660 D1 -3.10314 0.00001 0.00000 0.00035 0.00035 -3.10279 D2 -0.31790 0.00004 0.00000 0.00109 0.00109 -0.31681 D3 -2.34088 0.00002 0.00000 0.00071 0.00071 -2.34017 D4 -1.98529 0.00003 0.00000 0.00069 0.00069 -1.98460 D5 0.62530 0.00000 0.00000 -0.00017 -0.00017 0.62512 D6 -2.87265 0.00003 0.00000 0.00057 0.00057 -2.87208 D7 1.38756 0.00001 0.00000 0.00019 0.00019 1.38774 D8 1.74314 0.00002 0.00000 0.00017 0.00017 1.74331 D9 -1.17335 -0.00002 0.00000 -0.00058 -0.00058 -1.17393 D10 1.61188 0.00001 0.00000 0.00017 0.00017 1.61205 D11 -0.41109 -0.00001 0.00000 -0.00022 -0.00022 -0.41131 D12 -0.05551 0.00000 0.00000 -0.00024 -0.00024 -0.05574 D13 -0.76221 -0.00001 0.00000 -0.00038 -0.00038 -0.76258 D14 2.02303 0.00001 0.00000 0.00037 0.00037 2.02340 D15 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00004 D16 0.35564 0.00000 0.00000 -0.00004 -0.00004 0.35560 D17 2.54932 0.00001 0.00000 0.00025 0.00025 2.54957 D18 3.00809 0.00001 0.00000 0.00028 0.00028 3.00838 D19 2.15536 0.00001 0.00000 0.00010 0.00010 2.15546 D20 -1.98508 0.00002 0.00000 0.00048 0.00048 -1.98461 D21 0.39386 0.00000 0.00000 0.00018 0.00018 0.39404 D22 0.85264 0.00001 0.00000 0.00021 0.00021 0.85284 D23 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D24 2.14264 0.00001 0.00000 0.00040 0.00040 2.14305 D25 3.09938 0.00000 0.00000 -0.00005 -0.00005 3.09933 D26 -2.72503 0.00000 0.00000 -0.00002 -0.00002 -2.72505 D27 2.70542 0.00000 0.00000 -0.00020 -0.00020 2.70522 D28 -1.43502 0.00001 0.00000 0.00018 0.00018 -1.43485 D29 2.07097 0.00000 0.00000 -0.00001 -0.00001 2.07096 D30 2.52974 0.00000 0.00000 0.00002 0.00002 2.52976 D31 1.67700 0.00000 0.00000 -0.00016 -0.00016 1.67684 D32 -2.46344 0.00001 0.00000 0.00021 0.00021 -2.46322 D33 2.02906 0.00001 0.00000 0.00017 0.00017 2.02923 D34 3.10265 0.00000 0.00000 -0.00022 -0.00022 3.10243 D35 -0.62561 0.00000 0.00000 0.00023 0.00023 -0.62538 D36 0.76223 0.00001 0.00000 0.00035 0.00035 0.76258 D37 1.17316 0.00002 0.00000 0.00052 0.00052 1.17367 D38 0.31742 -0.00003 0.00000 -0.00097 -0.00097 0.31645 D39 2.87235 -0.00002 0.00000 -0.00052 -0.00052 2.87183 D40 -2.02301 -0.00001 0.00000 -0.00039 -0.00039 -2.02340 D41 -1.61208 -0.00001 0.00000 -0.00023 -0.00023 -1.61230 D42 2.34027 -0.00001 0.00000 -0.00057 -0.00057 2.33971 D43 -1.38799 -0.00001 0.00000 -0.00011 -0.00011 -1.38810 D44 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D45 0.41078 0.00000 0.00000 0.00017 0.00017 0.41095 D46 1.98461 -0.00002 0.00000 -0.00054 -0.00054 1.98407 D47 -1.74365 -0.00002 0.00000 -0.00008 -0.00008 -1.74374 D48 -0.35582 0.00000 0.00000 0.00004 0.00004 -0.35578 D49 0.05511 0.00000 0.00000 0.00020 0.00020 0.05531 D50 2.70564 0.00000 0.00000 -0.00024 -0.00024 2.70540 D51 1.67720 0.00000 0.00000 -0.00021 -0.00021 1.67699 D52 2.15549 0.00001 0.00000 0.00006 0.00006 2.15555 D53 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00028 D54 -1.43437 0.00000 0.00000 0.00006 0.00006 -1.43431 D55 -2.46281 0.00000 0.00000 0.00009 0.00009 -2.46272 D56 -1.98452 0.00001 0.00000 0.00036 0.00036 -1.98416 D57 2.14347 0.00001 0.00000 0.00028 0.00028 2.14375 D58 3.09944 0.00000 0.00000 -0.00007 -0.00007 3.09937 D59 2.07100 0.00000 0.00000 -0.00004 -0.00004 2.07096 D60 2.54929 0.00001 0.00000 0.00023 0.00023 2.54951 D61 0.39410 0.00000 0.00000 0.00015 0.00015 0.39424 D62 -2.72500 0.00000 0.00000 -0.00003 -0.00003 -2.72503 D63 2.52974 0.00000 0.00000 0.00000 0.00000 2.52974 D64 3.00803 0.00001 0.00000 0.00027 0.00027 3.00830 D65 0.85284 0.00001 0.00000 0.00019 0.00019 0.85303 D66 0.90316 -0.00001 0.00000 -0.00013 -0.00013 0.90302 D67 -2.70576 0.00001 0.00000 0.00024 0.00024 -2.70552 D68 -1.67729 0.00001 0.00000 0.00020 0.00020 -1.67708 D69 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D70 -2.15520 0.00000 0.00000 -0.00005 -0.00005 -2.15525 D71 1.43423 0.00000 0.00000 -0.00004 -0.00004 1.43419 D72 2.46271 0.00000 0.00000 -0.00008 -0.00008 2.46262 D73 -2.14329 -0.00001 0.00000 -0.00026 -0.00026 -2.14355 D74 1.98479 -0.00001 0.00000 -0.00033 -0.00033 1.98446 D75 -3.09976 0.00000 0.00000 0.00006 0.00006 -3.09970 D76 -2.07128 0.00000 0.00000 0.00002 0.00002 -2.07126 D77 -0.39409 0.00000 0.00000 -0.00015 -0.00015 -0.39425 D78 -2.54919 0.00000 0.00000 -0.00023 -0.00023 -2.54942 D79 2.72463 0.00000 0.00000 0.00004 0.00004 2.72467 D80 -2.53008 0.00000 0.00000 0.00000 0.00000 -2.53008 D81 -0.85289 0.00000 0.00000 -0.00018 -0.00018 -0.85307 D82 -3.00799 -0.00001 0.00000 -0.00025 -0.00025 -3.00825 D83 -0.39386 0.00000 0.00000 -0.00018 -0.00018 -0.39404 D84 -0.85266 -0.00001 0.00000 -0.00022 -0.00022 -0.85287 D85 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00028 D86 -2.14258 -0.00001 0.00000 -0.00032 -0.00032 -2.14290 D87 -2.54938 -0.00001 0.00000 -0.00018 -0.00018 -2.54956 D88 -3.00817 -0.00001 0.00000 -0.00022 -0.00022 -3.00839 D89 -2.15522 0.00000 0.00000 -0.00002 -0.00002 -2.15524 D90 1.98510 -0.00001 0.00000 -0.00032 -0.00032 1.98477 D91 -3.09981 0.00000 0.00000 0.00008 0.00008 -3.09973 D92 2.72458 0.00000 0.00000 0.00005 0.00005 2.72463 D93 -2.70565 0.00001 0.00000 0.00024 0.00024 -2.70541 D94 1.43466 0.00000 0.00000 -0.00006 -0.00006 1.43461 D95 -2.07134 0.00000 0.00000 0.00005 0.00005 -2.07129 D96 -2.53013 0.00000 0.00000 0.00001 0.00001 -2.53012 D97 -1.67718 0.00001 0.00000 0.00021 0.00021 -1.67697 D98 2.46314 0.00000 0.00000 -0.00009 -0.00009 2.46305 D99 2.02881 0.00001 0.00000 0.00018 0.00018 2.02899 D100 0.90352 -0.00001 0.00000 -0.00013 -0.00013 0.90338 D101 -0.41132 -0.00001 0.00000 -0.00020 -0.00020 -0.41153 D102 -0.05570 0.00000 0.00000 -0.00023 -0.00023 -0.05594 D103 -1.17394 -0.00002 0.00000 -0.00052 -0.00052 -1.17445 D104 1.61056 0.00001 0.00000 0.00031 0.00031 1.61088 D105 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D106 0.35547 0.00000 0.00000 -0.00002 -0.00002 0.35544 D107 -0.76277 -0.00001 0.00000 -0.00031 -0.00031 -0.76307 D108 2.02173 0.00002 0.00000 0.00053 0.00053 2.02226 D109 -2.34057 0.00002 0.00000 0.00070 0.00070 -2.33986 D110 -1.98495 0.00002 0.00000 0.00067 0.00067 -1.98427 D111 -3.10318 0.00001 0.00000 0.00039 0.00039 -3.10279 D112 -0.31868 0.00004 0.00000 0.00122 0.00122 -0.31746 D113 1.38773 0.00001 0.00000 0.00022 0.00022 1.38795 D114 1.74335 0.00001 0.00000 0.00019 0.00019 1.74354 D115 0.62512 0.00000 0.00000 -0.00010 -0.00010 0.62502 D116 -2.87357 0.00003 0.00000 0.00074 0.00074 -2.87283 D117 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00004 D118 0.41109 0.00000 0.00000 0.00012 0.00012 0.41121 D119 2.33964 -0.00001 0.00000 -0.00045 -0.00045 2.33919 D120 -1.38838 -0.00001 0.00000 -0.00001 -0.00001 -1.38839 D121 -0.35562 0.00000 0.00000 0.00000 0.00000 -0.35561 D122 0.05542 0.00000 0.00000 0.00014 0.00014 0.05556 D123 1.98397 -0.00001 0.00000 -0.00043 -0.00043 1.98354 D124 -1.74405 -0.00001 0.00000 0.00001 0.00001 -1.74404 D125 0.76279 0.00001 0.00000 0.00028 0.00028 0.76307 D126 1.17382 0.00002 0.00000 0.00042 0.00042 1.17424 D127 3.10238 0.00000 0.00000 -0.00015 -0.00015 3.10223 D128 -0.62564 0.00000 0.00000 0.00028 0.00028 -0.62536 D129 -2.02172 -0.00002 0.00000 -0.00054 -0.00054 -2.02226 D130 -1.61069 -0.00002 0.00000 -0.00041 -0.00041 -1.61110 D131 0.31787 -0.00003 0.00000 -0.00098 -0.00098 0.31689 D132 2.87303 -0.00003 0.00000 -0.00054 -0.00054 2.87249 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000992 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-4.388875D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0201 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4577 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3914 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4579 -DE/DX = 0.0 ! ! R9 R(3,9) 2.391 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7761 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.677 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7768 -DE/DX = 0.0 ! ! R15 R(4,13) 2.6769 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7772 -DE/DX = 0.0 ! ! R17 R(5,7) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(5,12) 2.6766 -DE/DX = 0.0 ! ! R20 R(5,13) 2.0199 -DE/DX = 0.0 ! ! R21 R(5,15) 2.4568 -DE/DX = 0.0 ! ! R22 R(5,16) 2.3914 -DE/DX = 0.0 ! ! R23 R(7,13) 2.4573 -DE/DX = 0.0 ! ! R24 R(8,12) 2.7764 -DE/DX = 0.0 ! ! R25 R(8,13) 2.3909 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8204 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9724 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.1656 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.5914 -DE/DX = 0.0 ! ! A5 A(2,1,12) 131.143 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.8849 -DE/DX = 0.0 ! ! A7 A(3,1,10) 82.1977 -DE/DX = 0.0 ! ! A8 A(3,1,11) 122.6167 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.3414 -DE/DX = 0.0 ! ! A10 A(4,1,12) 83.7877 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.5916 -DE/DX = 0.0 ! ! A12 A(10,1,12) 48.7868 -DE/DX = 0.0 ! ! A13 A(11,1,12) 49.2428 -DE/DX = 0.0 ! ! A14 A(1,4,5) 120.5142 -DE/DX = 0.0 ! ! A15 A(1,4,6) 118.1674 -DE/DX = 0.0 ! ! A16 A(1,4,13) 96.2114 -DE/DX = 0.0 ! ! A17 A(1,4,16) 106.9257 -DE/DX = 0.0 ! ! A18 A(5,4,6) 118.1694 -DE/DX = 0.0 ! ! A19 A(5,4,9) 96.2088 -DE/DX = 0.0 ! ! A20 A(5,4,11) 106.9186 -DE/DX = 0.0 ! ! A21 A(6,4,9) 109.3757 -DE/DX = 0.0 ! ! A22 A(6,4,11) 86.7776 -DE/DX = 0.0 ! ! A23 A(6,4,13) 109.381 -DE/DX = 0.0 ! ! A24 A(6,4,16) 86.7847 -DE/DX = 0.0 ! ! A25 A(9,4,13) 53.5673 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4606 -DE/DX = 0.0 ! ! A27 A(11,4,13) 59.4596 -DE/DX = 0.0 ! ! A28 A(11,4,16) 54.8247 -DE/DX = 0.0 ! ! A29 A(4,5,7) 118.9821 -DE/DX = 0.0 ! ! A30 A(4,5,8) 118.8902 -DE/DX = 0.0 ! ! A31 A(4,5,12) 83.7901 -DE/DX = 0.0 ! ! A32 A(4,5,15) 127.3619 -DE/DX = 0.0 ! ! A33 A(7,5,8) 113.8123 -DE/DX = 0.0 ! ! A34 A(7,5,12) 131.1146 -DE/DX = 0.0 ! ! A35 A(7,5,15) 87.1366 -DE/DX = 0.0 ! ! A36 A(7,5,16) 85.557 -DE/DX = 0.0 ! ! A37 A(8,5,15) 82.1884 -DE/DX = 0.0 ! ! A38 A(8,5,16) 122.6205 -DE/DX = 0.0 ! ! A39 A(12,5,15) 48.7968 -DE/DX = 0.0 ! ! A40 A(12,5,16) 49.2462 -DE/DX = 0.0 ! ! A41 A(15,5,16) 43.5986 -DE/DX = 0.0 ! ! A42 A(2,9,3) 43.5911 -DE/DX = 0.0 ! ! A43 A(2,9,4) 48.7814 -DE/DX = 0.0 ! ! A44 A(2,9,10) 87.1539 -DE/DX = 0.0 ! ! A45 A(2,9,11) 82.2264 -DE/DX = 0.0 ! ! A46 A(2,9,12) 127.3232 -DE/DX = 0.0 ! ! A47 A(3,9,4) 49.2441 -DE/DX = 0.0 ! ! A48 A(3,9,10) 85.5707 -DE/DX = 0.0 ! ! A49 A(3,9,11) 122.6474 -DE/DX = 0.0 ! ! A50 A(4,9,10) 131.1232 -DE/DX = 0.0 ! ! A51 A(4,9,12) 83.7772 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8268 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.9751 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.8791 -DE/DX = 0.0 ! ! A55 A(1,12,5) 53.5735 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4751 -DE/DX = 0.0 ! ! A57 A(1,12,13) 96.2201 -DE/DX = 0.0 ! ! A58 A(1,12,14) 109.3211 -DE/DX = 0.0 ! ! A59 A(3,12,5) 59.4747 -DE/DX = 0.0 ! ! A60 A(3,12,8) 54.845 -DE/DX = 0.0 ! ! A61 A(3,12,13) 106.942 -DE/DX = 0.0 ! ! A62 A(3,12,14) 86.7173 -DE/DX = 0.0 ! ! A63 A(5,12,9) 96.2238 -DE/DX = 0.0 ! ! A64 A(5,12,14) 109.3231 -DE/DX = 0.0 ! ! A65 A(8,12,9) 106.9496 -DE/DX = 0.0 ! ! A66 A(8,12,14) 86.7201 -DE/DX = 0.0 ! ! A67 A(9,12,13) 120.5142 -DE/DX = 0.0 ! ! A68 A(9,12,14) 118.164 -DE/DX = 0.0 ! ! A69 A(13,12,14) 118.1598 -DE/DX = 0.0 ! ! A70 A(4,13,7) 48.7903 -DE/DX = 0.0 ! ! A71 A(4,13,8) 49.2477 -DE/DX = 0.0 ! ! A72 A(4,13,12) 83.7808 -DE/DX = 0.0 ! ! A73 A(4,13,15) 131.0797 -DE/DX = 0.0 ! ! A74 A(7,13,8) 43.597 -DE/DX = 0.0 ! ! A75 A(7,13,12) 127.3413 -DE/DX = 0.0 ! ! A76 A(7,13,15) 87.1127 -DE/DX = 0.0 ! ! A77 A(7,13,16) 82.2269 -DE/DX = 0.0 ! ! A78 A(8,13,15) 85.5209 -DE/DX = 0.0 ! ! A79 A(8,13,16) 122.662 -DE/DX = 0.0 ! ! A80 A(12,13,15) 118.9828 -DE/DX = 0.0 ! ! A81 A(12,13,16) 118.8895 -DE/DX = 0.0 ! ! A82 A(15,13,16) 113.8186 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7968 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.2144 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -134.1224 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -113.7489 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 35.8268 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -164.5908 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) 79.5011 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 99.8747 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -67.2282 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) 92.3542 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) -23.5539 -DE/DX = 0.0 ! ! D12 D(10,1,4,16) -3.1803 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -43.6713 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 115.9111 -DE/DX = 0.0 ! ! D15 D(12,1,4,13) 0.003 -DE/DX = 0.0 ! ! D16 D(12,1,4,16) 20.3766 -DE/DX = 0.0 ! ! D17 D(2,1,12,5) 146.0653 -DE/DX = 0.0 ! ! D18 D(2,1,12,8) 172.351 -DE/DX = 0.0 ! ! D19 D(2,1,12,13) 123.4928 -DE/DX = 0.0 ! ! D20 D(2,1,12,14) -113.7369 -DE/DX = 0.0 ! ! D21 D(4,1,12,5) 22.5667 -DE/DX = 0.0 ! ! D22 D(4,1,12,8) 48.8524 -DE/DX = 0.0 ! ! D23 D(4,1,12,13) -0.0058 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) 122.7645 -DE/DX = 0.0 ! ! D25 D(10,1,12,5) 177.5815 -DE/DX = 0.0 ! ! D26 D(10,1,12,8) -156.1327 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) 155.0091 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) -82.2206 -DE/DX = 0.0 ! ! D29 D(11,1,12,5) 118.6576 -DE/DX = 0.0 ! ! D30 D(11,1,12,8) 144.9434 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) 96.0852 -DE/DX = 0.0 ! ! D32 D(11,1,12,14) -141.1445 -DE/DX = 0.0 ! ! D33 D(1,3,9,12) 116.2564 -DE/DX = 0.0 ! ! D34 D(1,4,5,7) 177.7689 -DE/DX = 0.0 ! ! D35 D(1,4,5,8) -35.8446 -DE/DX = 0.0 ! ! D36 D(1,4,5,12) 43.6723 -DE/DX = 0.0 ! ! D37 D(1,4,5,15) 67.2168 -DE/DX = 0.0 ! ! D38 D(6,4,5,7) 18.1869 -DE/DX = 0.0 ! ! D39 D(6,4,5,8) 164.5734 -DE/DX = 0.0 ! ! D40 D(6,4,5,12) -115.9097 -DE/DX = 0.0 ! ! D41 D(6,4,5,15) -92.3652 -DE/DX = 0.0 ! ! D42 D(9,4,5,7) 134.0878 -DE/DX = 0.0 ! ! D43 D(9,4,5,8) -79.5258 -DE/DX = 0.0 ! ! D44 D(9,4,5,12) -0.0088 -DE/DX = 0.0 ! ! D45 D(9,4,5,15) 23.5357 -DE/DX = 0.0 ! ! D46 D(11,4,5,7) 113.7097 -DE/DX = 0.0 ! ! D47 D(11,4,5,8) -99.9038 -DE/DX = 0.0 ! ! D48 D(11,4,5,12) -20.3869 -DE/DX = 0.0 ! ! D49 D(11,4,5,15) 3.1576 -DE/DX = 0.0 ! ! D50 D(5,4,9,2) 155.0217 -DE/DX = 0.0 ! ! D51 D(5,4,9,3) 96.0966 -DE/DX = 0.0 ! ! D52 D(5,4,9,10) 123.5004 -DE/DX = 0.0 ! ! D53 D(5,4,9,12) 0.017 -DE/DX = 0.0 ! ! D54 D(6,4,9,2) -82.1834 -DE/DX = 0.0 ! ! D55 D(6,4,9,3) -141.1085 -DE/DX = 0.0 ! ! D56 D(6,4,9,10) -113.7047 -DE/DX = 0.0 ! ! D57 D(6,4,9,12) 122.812 -DE/DX = 0.0 ! ! D58 D(13,4,9,2) 177.5847 -DE/DX = 0.0 ! ! D59 D(13,4,9,3) 118.6595 -DE/DX = 0.0 ! ! D60 D(13,4,9,10) 146.0634 -DE/DX = 0.0 ! ! D61 D(13,4,9,12) 22.58 -DE/DX = 0.0 ! ! D62 D(16,4,9,2) -156.1312 -DE/DX = 0.0 ! ! D63 D(16,4,9,3) 144.9437 -DE/DX = 0.0 ! ! D64 D(16,4,9,10) 172.3475 -DE/DX = 0.0 ! ! D65 D(16,4,9,12) 48.8641 -DE/DX = 0.0 ! ! D66 D(9,4,11,1) 51.747 -DE/DX = 0.0 ! ! D67 D(1,4,13,7) -155.0288 -DE/DX = 0.0 ! ! D68 D(1,4,13,8) -96.1015 -DE/DX = 0.0 ! ! D69 D(1,4,13,12) -0.0058 -DE/DX = 0.0 ! ! D70 D(1,4,13,15) -123.4839 -DE/DX = 0.0 ! ! D71 D(6,4,13,7) 82.1752 -DE/DX = 0.0 ! ! D72 D(6,4,13,8) 141.1026 -DE/DX = 0.0 ! ! D73 D(6,4,13,12) -122.8017 -DE/DX = 0.0 ! ! D74 D(6,4,13,15) 113.7202 -DE/DX = 0.0 ! ! D75 D(9,4,13,7) -177.603 -DE/DX = 0.0 ! ! D76 D(9,4,13,8) -118.6756 -DE/DX = 0.0 ! ! D77 D(9,4,13,12) -22.5799 -DE/DX = 0.0 ! ! D78 D(9,4,13,15) -146.0581 -DE/DX = 0.0 ! ! D79 D(11,4,13,7) 156.1098 -DE/DX = 0.0 ! ! D80 D(11,4,13,8) -144.9629 -DE/DX = 0.0 ! ! D81 D(11,4,13,12) -48.8672 -DE/DX = 0.0 ! ! D82 D(11,4,13,15) -172.3453 -DE/DX = 0.0 ! ! D83 D(4,5,12,1) -22.5666 -DE/DX = 0.0 ! ! D84 D(4,5,12,3) -48.8536 -DE/DX = 0.0 ! ! D85 D(4,5,12,9) 0.017 -DE/DX = 0.0 ! ! D86 D(4,5,12,14) -122.7605 -DE/DX = 0.0 ! ! D87 D(7,5,12,1) -146.0685 -DE/DX = 0.0 ! ! D88 D(7,5,12,3) -172.3555 -DE/DX = 0.0 ! ! D89 D(7,5,12,9) -123.4849 -DE/DX = 0.0 ! ! D90 D(7,5,12,14) 113.7376 -DE/DX = 0.0 ! ! D91 D(15,5,12,1) -177.606 -DE/DX = 0.0 ! ! D92 D(15,5,12,3) 156.1069 -DE/DX = 0.0 ! ! D93 D(15,5,12,9) -155.0224 -DE/DX = 0.0 ! ! D94 D(15,5,12,14) 82.2001 -DE/DX = 0.0 ! ! D95 D(16,5,12,1) -118.6788 -DE/DX = 0.0 ! ! D96 D(16,5,12,3) -144.9658 -DE/DX = 0.0 ! ! D97 D(16,5,12,9) -96.0951 -DE/DX = 0.0 ! ! D98 D(16,5,12,14) 141.1273 -DE/DX = 0.0 ! ! D99 D(13,5,16,4) 116.242 -DE/DX = 0.0 ! ! D100 D(5,8,12,13) 51.7677 -DE/DX = 0.0 ! ! D101 D(2,9,12,5) -23.5671 -DE/DX = 0.0 ! ! D102 D(2,9,12,8) -3.1916 -DE/DX = 0.0 ! ! D103 D(2,9,12,13) -67.2616 -DE/DX = 0.0 ! ! D104 D(2,9,12,14) 92.2785 -DE/DX = 0.0 ! ! D105 D(4,9,12,5) -0.0088 -DE/DX = 0.0 ! ! D106 D(4,9,12,8) 20.3667 -DE/DX = 0.0 ! ! D107 D(4,9,12,13) -43.7033 -DE/DX = 0.0 ! ! D108 D(4,9,12,14) 115.8367 -DE/DX = 0.0 ! ! D109 D(10,9,12,5) -134.1045 -DE/DX = 0.0 ! ! D110 D(10,9,12,8) -113.729 -DE/DX = 0.0 ! ! D111 D(10,9,12,13) -177.7989 -DE/DX = 0.0 ! ! D112 D(10,9,12,14) -18.2589 -DE/DX = 0.0 ! ! D113 D(11,9,12,5) 79.511 -DE/DX = 0.0 ! ! D114 D(11,9,12,8) 99.8865 -DE/DX = 0.0 ! ! D115 D(11,9,12,13) 35.8165 -DE/DX = 0.0 ! ! D116 D(11,9,12,14) -164.6435 -DE/DX = 0.0 ! ! D117 D(1,12,13,4) 0.003 -DE/DX = 0.0 ! ! D118 D(1,12,13,7) 23.5535 -DE/DX = 0.0 ! ! D119 D(1,12,13,15) 134.0515 -DE/DX = 0.0 ! ! D120 D(1,12,13,16) -79.5483 -DE/DX = 0.0 ! ! D121 D(3,12,13,4) -20.3753 -DE/DX = 0.0 ! ! D122 D(3,12,13,7) 3.1752 -DE/DX = 0.0 ! ! D123 D(3,12,13,15) 113.6732 -DE/DX = 0.0 ! ! D124 D(3,12,13,16) -99.9266 -DE/DX = 0.0 ! ! D125 D(9,12,13,4) 43.7047 -DE/DX = 0.0 ! ! D126 D(9,12,13,7) 67.2552 -DE/DX = 0.0 ! ! D127 D(9,12,13,15) 177.7532 -DE/DX = 0.0 ! ! D128 D(9,12,13,16) -35.8466 -DE/DX = 0.0 ! ! D129 D(14,12,13,4) -115.8362 -DE/DX = 0.0 ! ! D130 D(14,12,13,7) -92.2857 -DE/DX = 0.0 ! ! D131 D(14,12,13,15) 18.2123 -DE/DX = 0.0 ! ! D132 D(14,12,13,16) 164.6125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981586 -1.206949 -0.234924 2 1 0 1.295915 -2.126358 0.227316 3 1 0 0.849928 -1.278997 -1.298573 4 6 0 1.406234 -0.000915 0.308588 5 6 0 0.982875 1.205655 -0.234733 6 1 0 1.775117 -0.001209 1.319236 7 1 0 1.297726 2.124753 0.227802 8 1 0 0.851541 1.278191 -1.298411 9 6 0 -0.983110 -1.205837 0.234911 10 1 0 -1.298241 -2.124881 -0.227500 11 1 0 -0.851993 -1.277945 1.298620 12 6 0 -1.406068 0.000702 -0.308759 13 6 0 -0.981631 1.206739 0.234859 14 1 0 -1.773737 0.000948 -1.319860 15 1 0 -1.294956 2.126225 -0.227938 16 1 0 -0.850838 1.279061 1.298606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 H 1.074185 1.801462 0.000000 4 C 1.389335 2.129856 2.127425 0.000000 5 C 2.412604 3.378431 2.706091 1.389331 0.000000 6 H 2.121064 2.436838 3.056410 1.075865 2.121082 7 H 3.378506 4.251112 3.757108 2.129968 1.076017 8 H 2.706259 3.757162 2.557189 2.127496 1.074206 9 C 2.020093 2.457920 2.391015 2.676981 3.146578 10 H 2.457695 2.633725 2.545063 3.480346 4.036832 11 H 2.391403 2.545782 3.105148 2.776789 3.447634 12 C 2.676708 3.480299 2.776127 2.879264 2.676647 13 C 3.146555 4.036931 3.447450 2.676894 2.019852 14 H 3.198110 4.042518 2.919303 3.572682 3.198082 15 H 4.036427 5.000433 4.164412 3.479800 2.456829 16 H 3.448151 4.165705 4.022637 2.777202 2.391448 6 7 8 9 10 6 H 0.000000 7 H 2.436975 0.000000 8 H 3.056457 1.801409 0.000000 9 C 3.199173 4.036719 3.447813 0.000000 10 H 4.043254 5.000574 4.165251 1.075999 0.000000 11 H 2.920990 4.164889 4.022490 1.074183 1.801522 12 C 3.573557 3.479942 2.776363 1.389319 2.129867 13 C 3.199168 2.457289 2.390929 2.412577 3.378419 14 H 4.422578 4.042239 2.919572 2.121021 2.436903 15 H 4.042904 2.632433 2.544115 3.378478 4.251107 16 H 2.921500 2.545220 3.105252 2.706227 3.757126 11 12 13 14 15 11 H 0.000000 12 C 2.127347 0.000000 13 C 2.705928 1.389314 0.000000 14 H 3.056406 1.075874 2.120971 0.000000 15 H 3.756989 2.129959 1.076015 2.436868 0.000000 16 H 2.557007 2.127464 1.074195 3.056416 1.801462 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 0.976641 1.206433 0.256741 2 1 0 1.301618 2.125693 -0.198378 3 1 0 0.821308 1.278560 1.317185 4 6 0 1.412776 0.000200 -0.277148 5 6 0 0.976859 -1.206171 0.256600 6 1 0 1.804125 0.000311 -1.279311 7 1 0 1.301547 -2.125418 -0.198785 8 1 0 0.821786 -1.278629 1.317081 9 6 0 -0.977080 1.206186 -0.256828 10 1 0 -1.302043 2.125379 0.198426 11 1 0 -0.822221 1.278216 -1.317346 12 6 0 -1.412604 -0.000154 0.277277 13 6 0 -0.976677 -1.206390 -0.256722 14 1 0 -1.802748 -0.000217 1.279920 15 1 0 -1.300662 -2.125727 0.198975 16 1 0 -0.822207 -1.278791 -1.317284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904232 4.0344583 2.4716271 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10057 -1.03224 -0.95530 -0.87206 Alpha occ. eigenvalues -- -0.76463 -0.74767 -0.65466 -0.63082 -0.60691 Alpha occ. eigenvalues -- -0.57225 -0.52886 -0.50788 -0.50742 -0.50296 Alpha occ. eigenvalues -- -0.47913 -0.33722 -0.28109 Alpha virt. eigenvalues -- 0.14398 0.20687 0.28005 0.28798 0.30965 Alpha virt. eigenvalues -- 0.32789 0.33099 0.34117 0.37748 0.38024 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53001 0.53986 Alpha virt. eigenvalues -- 0.57297 0.57362 0.87990 0.88833 0.89386 Alpha virt. eigenvalues -- 0.93593 0.97950 0.98268 1.06936 1.07132 Alpha virt. eigenvalues -- 1.07499 1.09163 1.12111 1.14720 1.20020 Alpha virt. eigenvalues -- 1.26130 1.28951 1.29568 1.31542 1.33171 Alpha virt. eigenvalues -- 1.34301 1.38366 1.40644 1.41953 1.43381 Alpha virt. eigenvalues -- 1.45944 1.48835 1.61261 1.62709 1.67707 Alpha virt. eigenvalues -- 1.77702 1.95877 2.00072 2.28257 2.30790 Alpha virt. eigenvalues -- 2.75368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373357 0.387663 0.397054 0.438453 -0.112747 -0.042448 2 H 0.387663 0.471772 -0.024076 -0.044522 0.003387 -0.002385 3 H 0.397054 -0.024076 0.474405 -0.049683 0.000552 0.002276 4 C 0.438453 -0.044522 -0.049683 5.303477 0.438389 0.407702 5 C -0.112747 0.003387 0.000552 0.438389 5.373460 -0.042445 6 H -0.042448 -0.002385 0.002276 0.407702 -0.042445 0.468925 7 H 0.003386 -0.000062 -0.000042 -0.044505 0.387648 -0.002384 8 H 0.000550 -0.000042 0.001851 -0.049668 0.397053 0.002276 9 C 0.093256 -0.010512 -0.021084 -0.055790 -0.018428 0.000217 10 H -0.010533 -0.000289 -0.000567 0.001081 0.000187 -0.000016 11 H -0.021046 -0.000566 0.000965 -0.006378 0.000463 0.000401 12 C -0.055844 0.001082 -0.006400 -0.052659 -0.055861 0.000011 13 C -0.018431 0.000187 0.000462 -0.055812 0.093281 0.000220 14 H 0.000217 -0.000016 0.000403 0.000012 0.000222 0.000004 15 H 0.000187 0.000000 -0.000011 0.001084 -0.010564 -0.000017 16 H 0.000461 -0.000011 -0.000005 -0.006374 -0.021040 0.000400 7 8 9 10 11 12 1 C 0.003386 0.000550 0.093256 -0.010533 -0.021046 -0.055844 2 H -0.000062 -0.000042 -0.010512 -0.000289 -0.000566 0.001082 3 H -0.000042 0.001851 -0.021084 -0.000567 0.000965 -0.006400 4 C -0.044505 -0.049668 -0.055790 0.001081 -0.006378 -0.052659 5 C 0.387648 0.397053 -0.018428 0.000187 0.000463 -0.055861 6 H -0.002384 0.002276 0.000217 -0.000016 0.000401 0.000011 7 H 0.471784 -0.024084 0.000186 0.000000 -0.000011 0.001085 8 H -0.024084 0.474403 0.000461 -0.000011 -0.000005 -0.006396 9 C 0.000186 0.000461 5.373361 0.387665 0.397037 0.438453 10 H 0.000000 -0.000011 0.387665 0.471751 -0.024065 -0.044520 11 H -0.000011 -0.000005 0.397037 -0.024065 0.474366 -0.049689 12 C 0.001085 -0.006396 0.438453 -0.044520 -0.049689 5.303562 13 C -0.010537 -0.021089 -0.112767 0.003388 0.000548 0.438406 14 H -0.000017 0.000403 -0.042464 -0.002385 0.002278 0.407699 15 H -0.000291 -0.000569 0.003387 -0.000062 -0.000042 -0.044510 16 H -0.000567 0.000965 0.000545 -0.000042 0.001853 -0.049662 13 14 15 16 1 C -0.018431 0.000217 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000462 0.000403 -0.000011 -0.000005 4 C -0.055812 0.000012 0.001084 -0.006374 5 C 0.093281 0.000222 -0.010564 -0.021040 6 H 0.000220 0.000004 -0.000017 0.000400 7 H -0.010537 -0.000017 -0.000291 -0.000567 8 H -0.021089 0.000403 -0.000569 0.000965 9 C -0.112767 -0.042464 0.003387 0.000545 10 H 0.003388 -0.002385 -0.000062 -0.000042 11 H 0.000548 0.002278 -0.000042 0.001853 12 C 0.438406 0.407699 -0.044510 -0.049662 13 C 5.373485 -0.042471 0.387648 0.397036 14 H -0.042471 0.469001 -0.002385 0.002277 15 H 0.387648 -0.002385 0.471779 -0.024074 16 H 0.397036 0.002277 -0.024074 0.474347 Mulliken atomic charges: 1 1 C -0.433535 2 H 0.218391 3 H 0.223898 4 C -0.224807 5 C -0.433556 6 H 0.207264 7 H 0.218411 8 H 0.223903 9 C -0.433524 10 H 0.218419 11 H 0.223891 12 C -0.224756 13 C -0.433552 14 H 0.207222 15 H 0.218440 16 H 0.223892 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008755 4 C -0.017543 5 C 0.008758 9 C 0.008785 12 C -0.017535 13 C 0.008780 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3813 YY= -35.6425 ZZ= -36.8786 XY= -0.0015 XZ= -2.0297 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4138 YY= 3.3250 ZZ= 2.0889 XY= -0.0015 XZ= -2.0297 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0127 YYY= -0.0031 ZZZ= 0.0003 XYY= 0.0001 XXY= 0.0061 XXZ= -0.0082 XZZ= -0.0029 YZZ= -0.0021 YYZ= 0.0014 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6425 YYYY= -308.2993 ZZZZ= -86.4758 XXXY= -0.0104 XXXZ= -13.2267 YYYX= -0.0053 YYYZ= -0.0023 ZZZX= -2.6672 ZZZY= -0.0001 XXYY= -111.4566 XXZZ= -73.4799 YYZZ= -68.8259 XXYZ= -0.0006 YYXZ= -4.0355 ZZXY= 0.0007 N-N= 2.317640703106D+02 E-N=-1.001868440492D+03 KE= 2.312270921818D+02 1|1|UNPC-CHWS-273|FTS|RHF|3-21G|C6H10|CWJ10|05-Mar-2013|0||# opt=(ts,m odredundant) hf/3-21g||Title Card Required||0,1|C,0.9815859129,-1.2069 494069,-0.2349244152|H,1.2959150191,-2.1263582573,0.2273163138|H,0.849 9277591,-1.2789974757,-1.2985732492|C,1.4062335207,-0.000914765,0.3085 877069|C,0.9828745574,1.205654687,-0.2347334844|H,1.7751171336,-0.0012 094172,1.3192356642|H,1.2977263697,2.1247532088,0.2278019168|H,0.85154 12201,1.2781912759,-1.2984106807|C,-0.9831101957,-1.2058369125,0.23491 06203|H,-1.2982410547,-2.1248810157,-0.2275000601|H,-0.8519926134,-1.2 77944897,1.2986198829|C,-1.4060684172,0.000702261,-0.3087589785|C,-0.9 81631073,1.2067392467,0.2348593209|H,-1.7737373405,0.0009478357,-1.319 8596417|H,-1.2949563484,2.1262247645,-0.2279384208|H,-0.8508383597,1.2 790613577,1.2986059546||Version=EM64W-G09RevC.01|State=1-A|HF=-231.619 3214|RMSD=9.056e-009|RMSF=7.183e-005|Dipole=0.0001425,0.0002112,0.0000 173|Quadrupole=-4.0896127,2.4720248,1.6175879,0.0039845,1.38303,-0.000 9071|PG=C01 [X(C6H10)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 13:17:41 2013.