Entering Link 1 = C:\G09W\l1.exe PID= 3848. 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 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\CHAIR_TS_OPT_FREQ_2.chk --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.75045 0.22121 -2.419 C 1.91432 -0.5271 -2.30206 H -0.18785 -0.2387 -2.65965 H 0.7573 1.28508 -2.27214 C 3.15931 0.00536 -1.99431 H 1.8472 -1.58879 -2.46096 H 4.02933 -0.61658 -1.91621 H 3.28662 1.05844 -1.82622 C 0.27659 0.00587 -0.33065 C 1.48439 0.62534 -0.03786 H -0.62651 0.57118 -0.45182 H 0.21242 -1.06023 -0.4435 C 2.68753 -0.04681 0.13211 H 1.4881 1.69605 0.06467 H 3.5943 0.47895 0.35838 H 2.74393 -1.11555 0.0424 The following ModRedundant input section has been read: B 1 9 D B 5 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 estimate D2E/DX2 ! ! R2 R(1,3) 1.0723 estimate D2E/DX2 ! ! R3 R(1,4) 1.074 estimate D2E/DX2 ! ! R4 R(1,9) 2.1522 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.5242 estimate D2E/DX2 ! ! R6 R(1,11) 2.4266 estimate D2E/DX2 ! ! R7 R(1,12) 2.4154 estimate D2E/DX2 ! ! R8 R(2,5) 1.3886 estimate D2E/DX2 ! ! R9 R(2,6) 1.0756 estimate D2E/DX2 ! ! R10 R(2,9) 2.6178 estimate D2E/DX2 ! ! R11 R(2,10) 2.5767 estimate D2E/DX2 ! ! R12 R(2,12) 2.5758 estimate D2E/DX2 ! ! R13 R(2,13) 2.5988 estimate D2E/DX2 ! ! R14 R(2,16) 2.5556 estimate D2E/DX2 ! ! R15 R(3,9) 2.3874 estimate D2E/DX2 ! ! R16 R(4,9) 2.3742 estimate D2E/DX2 ! ! R17 R(4,10) 2.4405 estimate D2E/DX2 ! ! R18 R(5,7) 1.0723 estimate D2E/DX2 ! ! R19 R(5,8) 1.074 estimate D2E/DX2 ! ! R20 R(5,10) 2.649 estimate D2E/DX2 ! ! R21 R(5,13) 2.1787 calc D2E/DXDY, step= 0.0026 ! ! R22 R(5,15) 2.439 estimate D2E/DX2 ! ! R23 R(5,16) 2.3616 estimate D2E/DX2 ! ! R24 R(7,13) 2.5141 estimate D2E/DX2 ! ! R25 R(8,10) 2.5756 estimate D2E/DX2 ! ! R26 R(8,13) 2.3271 estimate D2E/DX2 ! ! R27 R(9,10) 1.3886 estimate D2E/DX2 ! ! R28 R(9,11) 1.0723 estimate D2E/DX2 ! ! R29 R(9,12) 1.074 estimate D2E/DX2 ! ! R30 R(10,13) 1.3886 estimate D2E/DX2 ! ! R31 R(10,14) 1.0756 estimate D2E/DX2 ! ! R32 R(13,15) 1.0723 estimate D2E/DX2 ! ! R33 R(13,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4111 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1287 estimate D2E/DX2 ! ! A3 A(2,1,11) 119.0164 estimate D2E/DX2 ! ! A4 A(3,1,4) 117.4601 estimate D2E/DX2 ! ! A5 A(3,1,10) 122.3292 estimate D2E/DX2 ! ! A6 A(3,1,11) 75.36 estimate D2E/DX2 ! ! A7 A(3,1,12) 76.1779 estimate D2E/DX2 ! ! A8 A(4,1,11) 75.5167 estimate D2E/DX2 ! ! A9 A(4,1,12) 114.5269 estimate D2E/DX2 ! ! A10 A(10,1,11) 51.4774 estimate D2E/DX2 ! ! A11 A(10,1,12) 51.5519 estimate D2E/DX2 ! ! A12 A(11,1,12) 44.527 estimate D2E/DX2 ! ! A13 A(1,2,5) 124.2972 estimate D2E/DX2 ! ! A14 A(1,2,6) 117.8514 estimate D2E/DX2 ! ! A15 A(1,2,13) 103.2178 estimate D2E/DX2 ! ! A16 A(1,2,16) 118.2569 estimate D2E/DX2 ! ! A17 A(5,2,6) 117.8514 estimate D2E/DX2 ! ! A18 A(5,2,9) 108.4175 estimate D2E/DX2 ! ! A19 A(5,2,12) 120.786 estimate D2E/DX2 ! ! A20 A(6,2,9) 105.8534 estimate D2E/DX2 ! ! A21 A(6,2,10) 124.1153 estimate D2E/DX2 ! ! A22 A(6,2,12) 82.014 estimate D2E/DX2 ! ! A23 A(6,2,13) 109.8378 estimate D2E/DX2 ! ! A24 A(6,2,16) 85.9001 estimate D2E/DX2 ! ! A25 A(9,2,13) 56.16 estimate D2E/DX2 ! ! A26 A(9,2,16) 63.8385 estimate D2E/DX2 ! ! A27 A(10,2,12) 49.3305 estimate D2E/DX2 ! ! A28 A(10,2,16) 49.5362 estimate D2E/DX2 ! ! A29 A(12,2,13) 63.8323 estimate D2E/DX2 ! ! A30 A(12,2,16) 60.3236 estimate D2E/DX2 ! ! A31 A(2,5,7) 121.4112 estimate D2E/DX2 ! ! A32 A(2,5,8) 121.1288 estimate D2E/DX2 ! ! A33 A(2,5,15) 116.6245 estimate D2E/DX2 ! ! A34 A(7,5,8) 117.46 estimate D2E/DX2 ! ! A35 A(7,5,10) 126.509 estimate D2E/DX2 ! ! A36 A(7,5,15) 84.1261 estimate D2E/DX2 ! ! A37 A(7,5,16) 78.732 estimate D2E/DX2 ! ! A38 A(8,5,15) 68.7456 estimate D2E/DX2 ! ! A39 A(8,5,16) 110.5651 estimate D2E/DX2 ! ! A40 A(10,5,15) 49.827 estimate D2E/DX2 ! ! A41 A(10,5,16) 50.4263 estimate D2E/DX2 ! ! A42 A(15,5,16) 44.8966 estimate D2E/DX2 ! ! A43 A(2,9,3) 50.6679 estimate D2E/DX2 ! ! A44 A(2,9,4) 50.7423 estimate D2E/DX2 ! ! A45 A(2,9,11) 123.3077 estimate D2E/DX2 ! ! A46 A(3,9,4) 45.3195 estimate D2E/DX2 ! ! A47 A(3,9,10) 114.8721 estimate D2E/DX2 ! ! A48 A(3,9,11) 77.287 estimate D2E/DX2 ! ! A49 A(3,9,12) 77.5363 estimate D2E/DX2 ! ! A50 A(4,9,11) 78.1161 estimate D2E/DX2 ! ! A51 A(4,9,12) 117.4525 estimate D2E/DX2 ! ! A52 A(10,9,11) 121.4111 estimate D2E/DX2 ! ! A53 A(10,9,12) 121.1287 estimate D2E/DX2 ! ! A54 A(11,9,12) 117.4601 estimate D2E/DX2 ! ! A55 A(1,10,5) 56.6115 estimate D2E/DX2 ! ! A56 A(1,10,8) 64.8743 estimate D2E/DX2 ! ! A57 A(1,10,13) 106.8511 estimate D2E/DX2 ! ! A58 A(1,10,14) 104.4949 estimate D2E/DX2 ! ! A59 A(2,10,4) 50.6651 estimate D2E/DX2 ! ! A60 A(2,10,8) 49.3327 estimate D2E/DX2 ! ! A61 A(2,10,14) 121.8971 estimate D2E/DX2 ! ! A62 A(4,10,5) 64.8803 estimate D2E/DX2 ! ! A63 A(4,10,8) 61.7927 estimate D2E/DX2 ! ! A64 A(4,10,13) 120.0693 estimate D2E/DX2 ! ! A65 A(4,10,14) 79.5837 estimate D2E/DX2 ! ! A66 A(5,10,9) 106.8469 estimate D2E/DX2 ! ! A67 A(5,10,14) 107.529 estimate D2E/DX2 ! ! A68 A(8,10,9) 122.4951 estimate D2E/DX2 ! ! A69 A(8,10,14) 84.0526 estimate D2E/DX2 ! ! A70 A(9,10,13) 124.2972 estimate D2E/DX2 ! ! A71 A(9,10,14) 117.8514 estimate D2E/DX2 ! ! A72 A(13,10,14) 117.8514 estimate D2E/DX2 ! ! A73 A(2,13,7) 49.7432 estimate D2E/DX2 ! ! A74 A(2,13,8) 51.4027 estimate D2E/DX2 ! ! A75 A(2,13,15) 122.6742 estimate D2E/DX2 ! ! A76 A(7,13,8) 44.3258 estimate D2E/DX2 ! ! A77 A(7,13,10) 118.1904 estimate D2E/DX2 ! ! A78 A(7,13,15) 80.3124 estimate D2E/DX2 ! ! A79 A(7,13,16) 71.24 estimate D2E/DX2 ! ! A80 A(8,13,15) 74.158 estimate D2E/DX2 ! ! A81 A(8,13,16) 112.8806 estimate D2E/DX2 ! ! A82 A(10,13,15) 121.4112 estimate D2E/DX2 ! ! A83 A(10,13,16) 121.1288 estimate D2E/DX2 ! ! A84 A(15,13,16) 117.46 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9588 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0028 estimate D2E/DX2 ! ! D3 D(3,1,2,13) -121.2202 estimate D2E/DX2 ! ! D4 D(3,1,2,16) -101.078 estimate D2E/DX2 ! ! D5 D(4,1,2,5) 0.0137 estimate D2E/DX2 ! ! D6 D(4,1,2,6) -179.9424 estimate D2E/DX2 ! ! D7 D(4,1,2,13) 58.8346 estimate D2E/DX2 ! ! D8 D(4,1,2,16) 78.9769 estimate D2E/DX2 ! ! D9 D(11,1,2,5) -90.0369 estimate D2E/DX2 ! ! D10 D(11,1,2,6) 90.0071 estimate D2E/DX2 ! ! D11 D(11,1,2,13) -31.2159 estimate D2E/DX2 ! ! D12 D(11,1,2,16) -11.0737 estimate D2E/DX2 ! ! D13 D(3,1,10,5) 145.4981 estimate D2E/DX2 ! ! D14 D(3,1,10,8) 171.0173 estimate D2E/DX2 ! ! D15 D(3,1,10,13) 121.5373 estimate D2E/DX2 ! ! D16 D(3,1,10,14) -112.8367 estimate D2E/DX2 ! ! D17 D(11,1,10,5) 173.1052 estimate D2E/DX2 ! ! D18 D(11,1,10,8) -161.3757 estimate D2E/DX2 ! ! D19 D(11,1,10,13) 149.1443 estimate D2E/DX2 ! ! D20 D(11,1,10,14) -85.2296 estimate D2E/DX2 ! ! D21 D(12,1,10,5) 115.2101 estimate D2E/DX2 ! ! D22 D(12,1,10,8) 140.7292 estimate D2E/DX2 ! ! D23 D(12,1,10,13) 91.2492 estimate D2E/DX2 ! ! D24 D(12,1,10,14) -143.1248 estimate D2E/DX2 ! ! D25 D(1,2,5,7) -179.9549 estimate D2E/DX2 ! ! D26 D(1,2,5,8) -0.0139 estimate D2E/DX2 ! ! D27 D(1,2,5,15) 80.1415 estimate D2E/DX2 ! ! D28 D(6,2,5,7) 0.0012 estimate D2E/DX2 ! ! D29 D(6,2,5,8) 179.9421 estimate D2E/DX2 ! ! D30 D(6,2,5,15) -99.9024 estimate D2E/DX2 ! ! D31 D(9,2,5,7) 120.1069 estimate D2E/DX2 ! ! D32 D(9,2,5,8) -59.9521 estimate D2E/DX2 ! ! D33 D(9,2,5,15) 20.2033 estimate D2E/DX2 ! ! D34 D(12,2,5,7) 97.5805 estimate D2E/DX2 ! ! D35 D(12,2,5,8) -82.4785 estimate D2E/DX2 ! ! D36 D(12,2,5,15) -2.3231 estimate D2E/DX2 ! ! D37 D(5,2,9,3) 149.1674 estimate D2E/DX2 ! ! D38 D(5,2,9,4) 89.4563 estimate D2E/DX2 ! ! D39 D(5,2,9,11) 120.6722 estimate D2E/DX2 ! ! D40 D(6,2,9,3) -83.5005 estimate D2E/DX2 ! ! D41 D(6,2,9,4) -143.2116 estimate D2E/DX2 ! ! D42 D(6,2,9,11) -111.9957 estimate D2E/DX2 ! ! D43 D(13,2,9,3) 172.9472 estimate D2E/DX2 ! ! D44 D(13,2,9,4) 113.236 estimate D2E/DX2 ! ! D45 D(13,2,9,11) 144.4519 estimate D2E/DX2 ! ! D46 D(16,2,9,3) -160.6561 estimate D2E/DX2 ! ! D47 D(16,2,9,4) 139.6327 estimate D2E/DX2 ! ! D48 D(16,2,9,11) 170.8487 estimate D2E/DX2 ! ! D49 D(6,2,10,4) -137.0227 estimate D2E/DX2 ! ! D50 D(6,2,10,8) 138.8084 estimate D2E/DX2 ! ! D51 D(6,2,10,14) -175.2675 estimate D2E/DX2 ! ! D52 D(12,2,10,4) -100.4698 estimate D2E/DX2 ! ! D53 D(12,2,10,8) 175.3613 estimate D2E/DX2 ! ! D54 D(12,2,10,14) -138.7146 estimate D2E/DX2 ! ! D55 D(16,2,10,4) 176.7148 estimate D2E/DX2 ! ! D56 D(16,2,10,8) 92.5459 estimate D2E/DX2 ! ! D57 D(16,2,10,14) 138.47 estimate D2E/DX2 ! ! D58 D(9,2,12,1) 53.6085 estimate D2E/DX2 ! ! D59 D(1,2,13,7) -150.8132 estimate D2E/DX2 ! ! D60 D(1,2,13,8) -92.3809 estimate D2E/DX2 ! ! D61 D(1,2,13,15) -114.4263 estimate D2E/DX2 ! ! D62 D(6,2,13,7) 82.681 estimate D2E/DX2 ! ! D63 D(6,2,13,8) 141.1132 estimate D2E/DX2 ! ! D64 D(6,2,13,15) 119.0678 estimate D2E/DX2 ! ! D65 D(9,2,13,7) 178.8674 estimate D2E/DX2 ! ! D66 D(9,2,13,8) -122.7003 estimate D2E/DX2 ! ! D67 D(9,2,13,15) -144.7457 estimate D2E/DX2 ! ! D68 D(12,2,13,7) 152.6926 estimate D2E/DX2 ! ! D69 D(12,2,13,8) -148.8751 estimate D2E/DX2 ! ! D70 D(12,2,13,15) -170.9206 estimate D2E/DX2 ! ! D71 D(1,4,9,10) 115.1209 estimate D2E/DX2 ! ! D72 D(7,5,10,1) -143.4546 estimate D2E/DX2 ! ! D73 D(7,5,10,4) -170.4969 estimate D2E/DX2 ! ! D74 D(7,5,10,9) -112.1381 estimate D2E/DX2 ! ! D75 D(7,5,10,14) 120.4498 estimate D2E/DX2 ! ! D76 D(15,5,10,1) 178.8768 estimate D2E/DX2 ! ! D77 D(15,5,10,4) 151.8345 estimate D2E/DX2 ! ! D78 D(15,5,10,9) -149.8067 estimate D2E/DX2 ! ! D79 D(15,5,10,14) 82.7812 estimate D2E/DX2 ! ! D80 D(16,5,10,1) -121.4521 estimate D2E/DX2 ! ! D81 D(16,5,10,4) -148.4944 estimate D2E/DX2 ! ! D82 D(16,5,10,9) -90.1356 estimate D2E/DX2 ! ! D83 D(16,5,10,14) 142.4523 estimate D2E/DX2 ! ! D84 D(13,5,16,2) 108.9067 estimate D2E/DX2 ! ! D85 D(5,8,10,13) 62.2579 estimate D2E/DX2 ! ! D86 D(3,9,10,5) -31.1205 estimate D2E/DX2 ! ! D87 D(3,9,10,8) -11.4587 estimate D2E/DX2 ! ! D88 D(3,9,10,13) -90.1051 estimate D2E/DX2 ! ! D89 D(3,9,10,14) 89.9388 estimate D2E/DX2 ! ! D90 D(11,9,10,5) -121.0565 estimate D2E/DX2 ! ! D91 D(11,9,10,8) -101.3947 estimate D2E/DX2 ! ! D92 D(11,9,10,13) 179.9588 estimate D2E/DX2 ! ! D93 D(11,9,10,14) 0.0028 estimate D2E/DX2 ! ! D94 D(12,9,10,5) 58.9983 estimate D2E/DX2 ! ! D95 D(12,9,10,8) 78.6602 estimate D2E/DX2 ! ! D96 D(12,9,10,13) 0.0137 estimate D2E/DX2 ! ! D97 D(12,9,10,14) -179.9424 estimate D2E/DX2 ! ! D98 D(1,10,13,7) 21.1731 estimate D2E/DX2 ! ! D99 D(1,10,13,15) 117.1195 estimate D2E/DX2 ! ! D100 D(1,10,13,16) -62.9395 estimate D2E/DX2 ! ! D101 D(4,10,13,7) -1.9525 estimate D2E/DX2 ! ! D102 D(4,10,13,15) 93.994 estimate D2E/DX2 ! ! D103 D(4,10,13,16) -86.0651 estimate D2E/DX2 ! ! D104 D(9,10,13,7) 84.0987 estimate D2E/DX2 ! ! D105 D(9,10,13,15) -179.9549 estimate D2E/DX2 ! ! D106 D(9,10,13,16) -0.0139 estimate D2E/DX2 ! ! D107 D(14,10,13,7) -95.9453 estimate D2E/DX2 ! ! D108 D(14,10,13,15) 0.0012 estimate D2E/DX2 ! ! D109 D(14,10,13,16) 179.9421 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 0.750454 0.221214 -2.418999 2 6 0 1.914320 -0.527104 -2.302062 3 1 0 -0.187850 -0.238699 -2.659648 4 1 0 0.757304 1.285079 -2.272141 5 6 0 3.159310 0.005365 -1.994310 6 1 0 1.847201 -1.588794 -2.460962 7 1 0 4.029332 -0.616575 -1.916209 8 1 0 3.286625 1.058437 -1.826218 9 6 0 0.276592 0.005867 -0.330647 10 6 0 1.484385 0.625341 -0.037860 11 1 0 -0.626508 0.571177 -0.451816 12 1 0 0.212425 -1.060233 -0.443500 13 6 0 2.687530 -0.046812 0.132106 14 1 0 1.488101 1.696047 0.064672 15 1 0 3.594296 0.478945 0.358384 16 1 0 2.743930 -1.115548 0.042397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388610 0.000000 3 H 1.072309 2.151781 0.000000 4 H 1.073976 2.150253 1.834496 0.000000 5 C 2.455512 1.388609 3.421363 2.735780 0.000000 6 H 2.116776 1.075611 2.450237 3.079395 2.116775 7 H 3.421363 2.151781 4.298850 3.801202 1.072309 8 H 2.735780 2.150253 3.801203 2.578309 1.073977 9 C 2.152239 2.617765 2.387418 2.374209 3.328339 10 C 2.524241 2.576739 3.227492 2.440474 2.649045 11 H 2.426583 3.329480 2.392246 2.395448 4.126966 12 H 2.415403 2.575835 2.397175 3.023460 3.496376 13 C 3.214380 2.598790 4.012296 3.358588 2.178748 14 H 2.981254 3.274980 3.738177 2.482670 3.144957 15 H 3.983430 3.303396 4.891641 3.951966 2.438987 16 H 3.437928 2.555584 4.082309 3.881595 2.361602 6 7 8 9 10 6 H 0.000000 7 H 2.450237 0.000000 8 H 3.079395 1.834497 0.000000 9 C 3.089984 4.121226 3.522064 0.000000 10 C 3.302340 3.398132 2.575628 1.388610 0.000000 11 H 3.849854 5.023151 4.176004 1.072309 2.151781 12 H 2.649910 4.115153 3.981379 1.073976 2.150253 13 C 3.131751 2.514092 2.327127 2.455512 1.388609 14 H 4.159082 3.966102 2.686391 2.116776 1.075611 15 H 3.908529 2.561873 2.280999 3.421363 2.151781 16 H 2.700906 2.395281 2.917611 2.735780 2.150253 11 12 13 14 15 11 H 0.000000 12 H 1.834496 0.000000 13 C 3.421363 2.735780 0.000000 14 H 2.450237 3.079395 2.116775 0.000000 15 H 4.298850 3.801202 1.072309 2.450237 0.000000 16 H 3.801203 2.578309 1.073977 3.079395 1.834497 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 -0.685783 -1.405765 -0.315034 2 6 0 0.509168 -1.141672 0.341154 3 1 0 -1.487921 -1.924713 0.171909 4 1 0 -0.840553 -1.097585 -1.332136 5 6 0 1.585459 -0.476303 -0.230787 6 1 0 0.607807 -1.474970 1.359055 7 1 0 2.488352 -0.297564 0.319379 8 1 0 1.544273 -0.121645 -1.243677 9 6 0 -1.563098 0.457525 0.309945 10 6 0 -0.530327 1.113484 -0.346820 11 1 0 -2.481966 0.220982 -0.189630 12 1 0 -1.470854 0.168451 1.340163 13 6 0 0.682100 1.449419 0.240890 14 1 0 -0.679542 1.379429 -1.378298 15 1 0 1.448666 1.957539 -0.310506 16 1 0 0.886624 1.209951 1.267657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4640992 4.1559673 2.5242846 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4519016545 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) = -231.570174392 A.U. after 14 cycles Convg = 0.1482D-08 -V/T = 2.0015 ********************************************************************** 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 -- -11.17592 -11.17108 -11.17017 -11.16512 -11.15405 Alpha occ. eigenvalues -- -11.15254 -1.10287 -1.02508 -0.95725 -0.86980 Alpha occ. eigenvalues -- -0.76408 -0.75633 -0.65518 -0.63779 -0.61756 Alpha occ. eigenvalues -- -0.58123 -0.54208 -0.51713 -0.50207 -0.49957 Alpha occ. eigenvalues -- -0.48525 -0.28979 -0.28236 Alpha virt. eigenvalues -- 0.14267 0.18701 0.26788 0.27684 0.28257 Alpha virt. eigenvalues -- 0.29264 0.33314 0.34345 0.36809 0.37190 Alpha virt. eigenvalues -- 0.38599 0.39234 0.42570 0.52829 0.55657 Alpha virt. eigenvalues -- 0.57550 0.60994 0.89365 0.89777 0.91579 Alpha virt. eigenvalues -- 0.94301 0.96273 1.00261 1.03742 1.05341 Alpha virt. eigenvalues -- 1.06189 1.08804 1.13775 1.15280 1.19035 Alpha virt. eigenvalues -- 1.22704 1.29295 1.30751 1.32379 1.34696 Alpha virt. eigenvalues -- 1.35993 1.37201 1.41866 1.42382 1.43070 Alpha virt. eigenvalues -- 1.48901 1.55596 1.61482 1.64313 1.72490 Alpha virt. eigenvalues -- 1.79311 1.84809 2.17026 2.17109 2.26985 Alpha virt. eigenvalues -- 2.78215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.388930 0.453233 0.391638 0.400745 -0.094604 -0.038952 2 C 0.453233 5.352397 -0.045901 -0.049865 0.463999 0.405140 3 H 0.391638 -0.045901 0.452501 -0.020095 0.002367 -0.001282 4 H 0.400745 -0.049865 -0.020095 0.460027 0.001828 0.001834 5 C -0.094604 0.463999 0.002367 0.001828 5.355618 -0.038319 6 H -0.038952 0.405140 -0.001282 0.001834 -0.038319 0.453847 7 H 0.002371 -0.046491 -0.000044 0.000007 0.392160 -0.001329 8 H 0.001960 -0.050541 0.000003 0.001325 0.401120 0.001824 9 C 0.049218 -0.058495 -0.007832 -0.018398 -0.012883 0.000286 10 C -0.074115 -0.104708 0.000979 -0.007242 -0.053022 0.000849 11 H -0.007532 0.001118 -0.001032 -0.000466 0.000065 -0.000005 12 H -0.014817 -0.003988 -0.000677 0.001156 0.000423 0.000714 13 C -0.018843 -0.061584 0.000143 0.000665 0.034858 0.000654 14 H 0.000094 0.000961 -0.000003 0.000816 0.000567 0.000003 15 H 0.000149 0.000980 0.000000 -0.000006 -0.006870 -0.000011 16 H 0.000602 -0.005424 -0.000004 0.000017 -0.015677 0.000500 7 8 9 10 11 12 1 C 0.002371 0.001960 0.049218 -0.074115 -0.007532 -0.014817 2 C -0.046491 -0.050541 -0.058495 -0.104708 0.001118 -0.003988 3 H -0.000044 0.000003 -0.007832 0.000979 -0.001032 -0.000677 4 H 0.000007 0.001325 -0.018398 -0.007242 -0.000466 0.001156 5 C 0.392160 0.401120 -0.012883 -0.053022 0.000065 0.000423 6 H -0.001329 0.001824 0.000286 0.000849 -0.000005 0.000714 7 H 0.454995 -0.020747 0.000050 0.001058 0.000000 -0.000001 8 H -0.020747 0.458827 0.000412 -0.005243 -0.000002 0.000013 9 C 0.000050 0.000412 5.367260 0.450295 0.391109 0.397945 10 C 0.001058 -0.005243 0.450295 5.366879 -0.046554 -0.049301 11 H 0.000000 -0.000002 0.391109 -0.046554 0.452519 -0.020139 12 H -0.000001 0.000013 0.397945 -0.049301 -0.020139 0.454074 13 C -0.004700 -0.017324 -0.094258 0.467683 0.002372 0.001766 14 H -0.000007 0.000608 -0.039737 0.404800 -0.001241 0.001824 15 H -0.000535 -0.001198 0.002392 -0.047023 -0.000045 0.000004 16 H -0.000730 0.001196 0.001798 -0.050898 0.000004 0.001342 13 14 15 16 1 C -0.018843 0.000094 0.000149 0.000602 2 C -0.061584 0.000961 0.000980 -0.005424 3 H 0.000143 -0.000003 0.000000 -0.000004 4 H 0.000665 0.000816 -0.000006 0.000017 5 C 0.034858 0.000567 -0.006870 -0.015677 6 H 0.000654 0.000003 -0.000011 0.000500 7 H -0.004700 -0.000007 -0.000535 -0.000730 8 H -0.017324 0.000608 -0.001198 0.001196 9 C -0.094258 -0.039737 0.002392 0.001798 10 C 0.467683 0.404800 -0.047023 -0.050898 11 H 0.002372 -0.001241 -0.000045 0.000004 12 H 0.001766 0.001824 0.000004 0.001342 13 C 5.370820 -0.037914 0.393524 0.401545 14 H -0.037914 0.453900 -0.001336 0.001840 15 H 0.393524 -0.001336 0.457322 -0.020533 16 H 0.401545 0.001840 -0.020533 0.459220 Mulliken atomic charges: 1 1 C -0.440079 2 C -0.250830 3 H 0.229239 4 H 0.227653 5 C -0.431630 6 H 0.214245 7 H 0.223942 8 H 0.227767 9 C -0.429161 10 C -0.254438 11 H 0.229828 12 H 0.229660 13 C -0.439407 14 H 0.214824 15 H 0.223185 16 H 0.225203 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016813 2 C -0.036585 5 C 0.020078 9 C 0.030327 10 C -0.039615 13 C 0.008981 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 562.7402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1632 Y= -0.0625 Z= 0.0168 Tot= 0.1756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5440 YY= -45.3063 ZZ= -36.5547 XY= 4.1805 XZ= 0.9525 YZ= -2.4754 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9243 YY= -5.8379 ZZ= 2.9136 XY= 4.1805 XZ= 0.9525 YZ= -2.4754 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5226 YYY= -0.5711 ZZZ= 0.1307 XYY= -0.1089 XXY= -0.1687 XXZ= 0.2394 XZZ= -0.0547 YZZ= 0.2103 YYZ= 0.2009 XYZ= -0.2527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -326.2665 YYYY= -370.5180 ZZZZ= -91.4067 XXXY= 16.3120 XXXZ= 7.1658 YYYX= 18.3137 YYYZ= -12.1488 ZZZX= 1.9563 ZZZY= -5.2322 XXYY= -116.8320 XXZZ= -71.7411 YYZZ= -71.7410 XXYZ= -4.9266 YYXZ= 0.1096 ZZXY= 1.9858 N-N= 2.324519016545D+02 E-N=-1.003125324703D+03 KE= 2.312297845433D+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 0.006113847 -0.016589816 0.035433733 2 6 0.018949070 0.009181389 -0.071066268 3 1 0.002634489 0.001768462 -0.012586319 4 1 0.001618601 -0.000922020 -0.018578175 5 6 -0.030895553 -0.008029524 0.026144664 6 1 -0.000217586 -0.000302422 0.000714907 7 1 0.000961154 0.001173436 -0.006654807 8 1 0.004511613 -0.000931028 -0.019703929 9 6 0.026593416 0.012849401 -0.033272665 10 6 -0.005585435 -0.009516780 0.077937838 11 1 -0.001762658 -0.001194708 0.010579542 12 1 -0.003781929 0.001294125 0.015148887 13 6 -0.014166264 0.010609710 -0.031503361 14 1 -0.000097674 0.000304454 -0.000719692 15 1 -0.002373743 -0.001291175 0.009794195 16 1 -0.002501347 0.001596496 0.018331450 ------------------------------------------------------------------- Cartesian Forces: Max 0.077937838 RMS 0.020427760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014637273 RMS 0.003408361 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006774 RMS(Int)= 0.00029752 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750368 0.221210 -2.418746 2 6 0 1.914334 -0.527124 -2.302002 3 1 0 -0.187985 -0.238730 -2.659524 4 1 0 0.757213 1.285155 -2.272037 5 6 0 3.159356 0.005363 -1.994303 6 1 0 1.847226 -1.588814 -2.460908 7 1 0 4.029376 -0.616571 -1.916224 8 1 0 3.286673 1.058441 -1.826217 9 6 0 0.276641 0.005874 -0.330907 10 6 0 1.484423 0.625355 -0.037910 11 1 0 -0.626567 0.571223 -0.451974 12 1 0 0.212361 -1.060307 -0.443642 13 6 0 2.687576 -0.046814 0.132117 14 1 0 1.488145 1.696060 0.064635 15 1 0 3.594332 0.478941 0.358414 16 1 0 2.743976 -1.115555 0.042415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388686 0.000000 3 H 1.072392 2.151915 0.000000 4 H 1.074035 2.150392 1.834604 0.000000 5 C 2.455599 1.388632 3.421518 2.735927 0.000000 6 H 2.116851 1.075611 2.450358 3.079529 2.116791 7 H 3.421448 2.151797 4.298999 3.801345 1.072304 8 H 2.735853 2.150280 3.801355 2.578434 1.073982 9 C 2.151710 2.617507 2.387083 2.373920 3.328203 10 C 2.523995 2.576654 3.227452 2.440388 2.649012 11 H 2.426242 3.329437 2.391998 2.395240 4.127007 12 H 2.415113 2.575752 2.396955 3.023423 3.496424 13 C 3.214267 2.598757 4.012348 3.358631 2.178753 14 H 2.981053 3.274928 3.738163 2.482568 3.144937 15 H 3.983362 3.303389 4.891720 3.952025 2.439008 16 H 3.437837 2.555552 4.082363 3.881665 2.361614 6 7 8 9 10 6 H 0.000000 7 H 2.450249 0.000000 8 H 3.079415 1.834497 0.000000 9 C 3.089769 4.121128 3.521952 0.000000 10 C 3.302285 3.398122 2.575599 1.388647 0.000000 11 H 3.849835 5.023215 4.176047 1.072409 2.151896 12 H 2.649805 4.115216 3.981457 1.074050 2.150399 13 C 3.131730 2.514111 2.327140 2.455560 1.388631 14 H 4.159051 3.966097 2.686370 2.116820 1.075611 15 H 3.908525 2.561911 2.281028 3.421408 2.151796 16 H 2.700881 2.395309 2.917630 2.735821 2.150277 11 12 13 14 15 11 H 0.000000 12 H 1.834601 0.000000 13 C 3.421502 2.735938 0.000000 14 H 2.450337 3.079534 2.116789 0.000000 15 H 4.298980 3.801356 1.072304 2.450247 0.000000 16 H 3.801342 2.578445 1.073981 3.079413 1.834497 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 -0.687235 -1.404900 -0.315030 2 6 0 0.508113 -1.142104 0.341121 3 1 0 -1.489858 -1.923268 0.171914 4 1 0 -0.841722 -1.096661 -1.332218 5 6 0 1.585047 -0.477745 -0.230841 6 1 0 0.606476 -1.475543 1.359002 7 1 0 2.488118 -0.299884 0.319306 8 1 0 1.544171 -0.123006 -1.243722 9 6 0 -1.562578 0.458712 0.309939 10 6 0 -0.529271 1.113947 -0.346784 11 1 0 -2.481805 0.223119 -0.189640 12 1 0 -1.470705 0.169580 1.340252 13 6 0 0.683474 1.448794 0.240943 14 1 0 -0.678257 1.380091 -1.378244 15 1 0 1.450485 1.956248 -0.310438 16 1 0 0.887795 1.209095 1.267701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4640293 4.1564002 2.5244282 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4536541771 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) = -231.570176199 A.U. after 10 cycles Convg = 0.2773D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006061447 -0.016581397 0.035445544 2 6 0.019013001 0.009207812 -0.071060692 3 1 0.002693152 0.001795018 -0.012581435 4 1 0.001622644 -0.000967567 -0.018590349 5 6 -0.030957705 -0.008050186 0.026070844 6 1 -0.000220904 -0.000300193 0.000713027 7 1 0.000962552 0.001168964 -0.006650922 8 1 0.004509428 -0.000937926 -0.019697691 9 6 0.026505516 0.012828123 -0.033312705 10 6 -0.005499882 -0.009539133 0.077969983 11 1 -0.001698052 -0.001232258 0.010594891 12 1 -0.003770895 0.001350151 0.015161647 13 6 -0.014248629 0.010640334 -0.031457408 14 1 -0.000101116 0.000302862 -0.000719275 15 1 -0.002370172 -0.001287367 0.009789077 16 1 -0.002500385 0.001602761 0.018325463 ------------------------------------------------------------------- Cartesian Forces: Max 0.077969983 RMS 0.020430429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014683935 RMS 0.003412111 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006888 RMS(Int)= 0.00029721 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750504 0.221208 -2.418986 2 6 0 1.914361 -0.527094 -2.302111 3 1 0 -0.187806 -0.238707 -2.659617 4 1 0 0.757350 1.285069 -2.272123 5 6 0 3.159359 0.005341 -1.994573 6 1 0 1.847246 -1.588785 -2.461000 7 1 0 4.029261 -0.616542 -1.916371 8 1 0 3.286553 1.058368 -1.826359 9 6 0 0.276640 0.005867 -0.330639 10 6 0 1.484401 0.625328 -0.037799 11 1 0 -0.626457 0.571181 -0.451828 12 1 0 0.212475 -1.060226 -0.443499 13 6 0 2.687448 -0.046794 0.132361 14 1 0 1.488125 1.696035 0.064726 15 1 0 3.594157 0.478922 0.358508 16 1 0 2.743829 -1.115467 0.042498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388589 0.000000 3 H 1.072311 2.151763 0.000000 4 H 1.073972 2.150235 1.834493 0.000000 5 C 2.455465 1.388555 3.421310 2.735761 0.000000 6 H 2.116763 1.075611 2.450224 3.079381 2.116703 7 H 3.421212 2.151650 4.298701 3.801064 1.072186 8 H 2.735615 2.150103 3.801039 2.578171 1.073937 9 C 2.152234 2.617801 2.387398 2.374195 3.328475 10 C 2.524277 2.576830 3.227502 2.440505 2.649308 11 H 2.426564 3.329492 2.392210 2.395419 4.127062 12 H 2.415388 2.575866 2.397143 3.023435 3.496483 13 C 3.214491 2.599040 4.012364 3.358672 2.179281 14 H 2.981279 3.275042 3.738184 2.482698 3.145185 15 H 3.983372 3.303434 4.891555 3.951906 2.439327 16 H 3.437870 2.555659 4.082232 3.881513 2.361892 6 7 8 9 10 6 H 0.000000 7 H 2.450115 0.000000 8 H 3.079253 1.834405 0.000000 9 C 3.090010 4.121177 3.522004 0.000000 10 C 3.302403 3.398174 2.575699 1.388587 0.000000 11 H 3.849862 5.023075 4.175923 1.072312 2.151761 12 H 2.649937 4.115102 3.981294 1.073969 2.150228 13 C 3.131964 2.514434 2.327422 2.455430 1.388533 14 H 4.159124 3.966124 2.686478 2.116761 1.075611 15 H 3.908547 2.562115 2.281232 3.421201 2.151642 16 H 2.700999 2.395502 2.917659 2.735624 2.150110 11 12 13 14 15 11 H 0.000000 12 H 1.834493 0.000000 13 C 3.421277 2.735718 0.000000 14 H 2.450221 3.079375 2.116697 0.000000 15 H 4.298690 3.801048 1.072213 2.450111 0.000000 16 H 3.801048 2.578178 1.073926 3.079258 1.834392 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 -0.684355 -1.406436 -0.314998 2 6 0 0.510330 -1.141199 0.341172 3 1 0 -1.485995 -1.926146 0.171958 4 1 0 -0.839421 -1.098435 -1.332104 5 6 0 1.586026 -0.474992 -0.230783 6 1 0 0.609289 -1.474357 1.359087 7 1 0 2.488591 -0.295266 0.319361 8 1 0 1.544364 -0.120323 -1.243608 9 6 0 -1.563521 0.456002 0.309909 10 6 0 -0.531433 1.113003 -0.346838 11 1 0 -2.482143 0.218516 -0.189677 12 1 0 -1.471001 0.167045 1.340129 13 6 0 0.680515 1.450324 0.240888 14 1 0 -0.680890 1.378765 -1.378329 15 1 0 1.446562 1.959040 -0.310493 16 1 0 0.885269 1.210947 1.267577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4641905 4.1555207 2.5241331 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4503614581 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. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.570179214 A.U. after 8 cycles Convg = 0.8525D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006034056 -0.016557804 0.035484383 2 6 0.019021019 0.009143502 -0.071041609 3 1 0.002636764 0.001771310 -0.012592525 4 1 0.001620695 -0.000916650 -0.018582864 5 6 -0.030985032 -0.008004287 0.026113793 6 1 -0.000223676 -0.000304495 0.000714987 7 1 0.001036952 0.001121720 -0.006645464 8 1 0.004524714 -0.000902198 -0.019686334 9 6 0.026533681 0.012827164 -0.033348564 10 6 -0.005523089 -0.009484124 0.077941356 11 1 -0.001763076 -0.001197978 0.010584712 12 1 -0.003783276 0.001286704 0.015154424 13 6 -0.014226841 0.010610214 -0.031498266 14 1 -0.000101668 0.000306531 -0.000721773 15 1 -0.002309186 -0.001256246 0.009802763 16 1 -0.002492039 0.001556636 0.018320980 ------------------------------------------------------------------- Cartesian Forces: Max 0.077941356 RMS 0.020430161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014629225 RMS 0.003405157 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 --- -0.02078 0.00920 0.02022 0.02031 0.02502 Eigenvalues --- 0.02869 0.03572 0.03827 0.03913 0.04180 Eigenvalues --- 0.04254 0.04396 0.04737 0.04786 0.04908 Eigenvalues --- 0.05264 0.05294 0.05577 0.05803 0.06180 Eigenvalues --- 0.06329 0.06577 0.06733 0.08381 0.08824 Eigenvalues --- 0.09396 0.09965 0.10196 0.25021 0.25939 Eigenvalues --- 0.26481 0.26973 0.28745 0.28902 0.29712 Eigenvalues --- 0.29785 0.31762 0.32121 0.32451 0.32878 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R6 R22 1 0.31518 -0.30557 -0.23681 0.22838 -0.22243 R15 R7 R16 R23 R26 1 0.22085 0.17731 0.16876 -0.16006 -0.15726 RFO step: Lambda0=3.028349502D-04 Lambda=-2.30218771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.01254041 RMS(Int)= 0.00049795 Iteration 2 RMS(Cart)= 0.00024335 RMS(Int)= 0.00042010 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00042010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62409 -0.01025 0.00000 -0.02421 -0.02414 2.59995 R2 2.02637 -0.00204 0.00000 -0.00287 -0.00286 2.02351 R3 2.02952 -0.00159 0.00000 -0.00111 -0.00129 2.02823 R4 4.06714 -0.00037 0.00000 -0.00113 -0.00047 4.06667 R5 4.77012 0.00308 0.00000 0.06560 0.06558 4.83570 R6 4.58558 0.00308 0.00000 0.03630 0.03633 4.62191 R7 4.56445 -0.00064 0.00000 0.01346 0.01333 4.57778 R8 2.62409 -0.01430 0.00000 -0.01967 -0.01871 2.60538 R9 2.03261 0.00021 0.00000 0.00003 0.00003 2.03264 R10 4.94686 -0.00057 0.00000 0.03054 0.03076 4.97762 R11 4.86933 0.01167 0.00000 0.10881 0.10847 4.97780 R12 4.86762 0.00283 0.00000 0.06666 0.06645 4.93407 R13 4.91100 0.00091 0.00000 0.03140 0.03112 4.94212 R14 4.82935 0.00442 0.00000 0.09354 0.09280 4.92215 R15 4.51157 0.00470 0.00000 0.05101 0.05104 4.56261 R16 4.48660 -0.00053 0.00000 0.01852 0.01853 4.50513 R17 4.61183 0.00629 0.00000 0.10498 0.10472 4.71654 R18 2.02637 -0.00158 0.00000 -0.00066 -0.00075 2.02562 R19 2.02952 -0.00255 0.00000 -0.00270 -0.00203 2.02749 R20 5.00597 -0.00208 0.00000 0.00222 0.00210 5.00807 R21 4.11724 0.00097 0.00000 -0.06053 -0.05972 4.05752 R22 4.60902 0.00425 0.00000 -0.00382 -0.00346 4.60556 R23 4.46278 0.00124 0.00000 -0.00321 -0.00341 4.45937 R24 4.75094 0.00254 0.00000 -0.02400 -0.02365 4.72729 R25 4.86723 0.00285 0.00000 0.07291 0.07219 4.93942 R26 4.39763 0.00231 0.00000 0.00486 0.00432 4.40196 R27 2.62409 -0.01090 0.00000 -0.02500 -0.02468 2.59941 R28 2.02637 -0.00136 0.00000 -0.00087 -0.00088 2.02549 R29 2.02952 -0.00123 0.00000 -0.00028 -0.00027 2.02925 R30 2.62409 -0.01464 0.00000 -0.02114 -0.02063 2.60346 R31 2.03261 0.00023 0.00000 0.00017 0.00017 2.03279 R32 2.02637 -0.00238 0.00000 -0.00271 -0.00274 2.02363 R33 2.02952 -0.00248 0.00000 -0.00367 -0.00330 2.02622 A1 2.11902 -0.00112 0.00000 0.00217 0.00152 2.12054 A2 2.11410 0.00326 0.00000 0.01274 0.01189 2.12598 A3 2.07723 0.00190 0.00000 0.01669 0.01667 2.09390 A4 2.05007 -0.00214 0.00000 -0.01497 -0.01564 2.03442 A5 2.13505 0.00014 0.00000 0.01456 0.01439 2.14944 A6 1.31528 0.00319 0.00000 0.02778 0.02767 1.34295 A7 1.32955 0.00218 0.00000 0.02240 0.02240 1.35196 A8 1.31802 -0.00023 0.00000 0.00663 0.00665 1.32466 A9 1.99887 -0.00008 0.00000 0.00865 0.00819 2.00706 A10 0.89845 -0.00355 0.00000 -0.01588 -0.01585 0.88260 A11 0.89975 -0.00187 0.00000 -0.01008 -0.01027 0.88948 A12 0.77714 -0.00141 0.00000 -0.00890 -0.00903 0.76811 A13 2.16940 -0.00324 0.00000 -0.00514 -0.00660 2.16280 A14 2.05690 0.00137 0.00000 0.00080 0.00063 2.05753 A15 1.80149 -0.00551 0.00000 -0.02064 -0.02073 1.78076 A16 2.06397 -0.00561 0.00000 -0.02845 -0.02834 2.03563 A17 2.05689 0.00188 0.00000 0.00439 0.00411 2.06100 A18 1.89224 -0.00589 0.00000 -0.04686 -0.04701 1.84524 A19 2.10811 -0.00526 0.00000 -0.05003 -0.04997 2.05814 A20 1.84749 0.00114 0.00000 0.00588 0.00573 1.85322 A21 2.16622 -0.00102 0.00000 -0.00978 -0.00977 2.15646 A22 1.43141 0.00145 0.00000 0.00977 0.00964 1.44106 A23 1.91703 0.00075 0.00000 0.00066 0.00047 1.91750 A24 1.49924 0.00152 0.00000 0.00615 0.00599 1.50523 A25 0.98018 -0.00607 0.00000 -0.01704 -0.01716 0.96302 A26 1.11419 -0.00557 0.00000 -0.01914 -0.01901 1.09518 A27 0.86098 -0.00287 0.00000 -0.01787 -0.01772 0.84326 A28 0.86457 -0.00397 0.00000 -0.02003 -0.01973 0.84484 A29 1.11408 -0.00526 0.00000 -0.01671 -0.01674 1.09734 A30 1.05285 -0.00480 0.00000 -0.01614 -0.01593 1.03692 A31 2.11902 -0.00238 0.00000 -0.00624 -0.00774 2.11128 A32 2.11410 0.00492 0.00000 0.02323 0.02119 2.13528 A33 2.03548 0.00264 0.00000 0.04206 0.04194 2.07743 A34 2.05006 -0.00254 0.00000 -0.01704 -0.01829 2.03177 A35 2.20800 -0.00172 0.00000 0.01181 0.01157 2.21957 A36 1.46828 0.00184 0.00000 0.01564 0.01566 1.48394 A37 1.37413 0.00076 0.00000 0.01174 0.01173 1.38587 A38 1.19984 0.00066 0.00000 0.02405 0.02365 1.22348 A39 1.92973 0.00006 0.00000 0.02925 0.02830 1.95803 A40 0.86965 -0.00410 0.00000 -0.00618 -0.00648 0.86316 A41 0.88010 -0.00235 0.00000 -0.00082 -0.00105 0.87905 A42 0.78359 -0.00207 0.00000 -0.00363 -0.00394 0.77965 A43 0.88432 -0.00319 0.00000 -0.01291 -0.01297 0.87135 A44 0.88562 -0.00153 0.00000 -0.00722 -0.00748 0.87814 A45 2.15212 -0.00022 0.00000 0.01074 0.01048 2.16260 A46 0.79098 -0.00169 0.00000 -0.01111 -0.01128 0.77970 A47 2.00490 0.00305 0.00000 0.02946 0.02949 2.03439 A48 1.34891 0.00243 0.00000 0.02116 0.02098 1.36989 A49 1.35326 -0.00031 0.00000 0.00513 0.00497 1.35823 A50 1.36338 0.00143 0.00000 0.01488 0.01493 1.37831 A51 2.04993 -0.00030 0.00000 0.00520 0.00453 2.05446 A52 2.11902 -0.00114 0.00000 0.00164 0.00081 2.11983 A53 2.11410 0.00379 0.00000 0.01516 0.01417 2.12826 A54 2.05007 -0.00266 0.00000 -0.01686 -0.01744 2.03263 A55 0.98806 -0.00604 0.00000 -0.01739 -0.01748 0.97058 A56 1.13227 -0.00558 0.00000 -0.01935 -0.01915 1.11312 A57 1.86490 -0.00509 0.00000 -0.03796 -0.03799 1.82691 A58 1.82378 0.00107 0.00000 0.00471 0.00454 1.82832 A59 0.88427 -0.00348 0.00000 -0.02340 -0.02303 0.86124 A60 0.86102 -0.00352 0.00000 -0.01578 -0.01566 0.84536 A61 2.12751 -0.00088 0.00000 -0.00914 -0.00909 2.11842 A62 1.13237 -0.00554 0.00000 -0.01882 -0.01883 1.11355 A63 1.07849 -0.00504 0.00000 -0.01795 -0.01765 1.06083 A64 2.09560 -0.00481 0.00000 -0.04316 -0.04305 2.05256 A65 1.38900 0.00181 0.00000 0.01235 0.01215 1.40115 A66 1.86483 -0.00631 0.00000 -0.03134 -0.03153 1.83330 A67 1.87673 0.00085 0.00000 0.00304 0.00287 1.87960 A68 2.13794 -0.00646 0.00000 -0.03874 -0.03869 2.09926 A69 1.46700 0.00139 0.00000 0.00548 0.00541 1.47241 A70 2.16940 -0.00300 0.00000 -0.00342 -0.00499 2.16440 A71 2.05690 0.00144 0.00000 0.00049 0.00024 2.05714 A72 2.05689 0.00156 0.00000 0.00297 0.00281 2.05970 A73 0.86818 -0.00418 0.00000 -0.00690 -0.00717 0.86102 A74 0.89715 -0.00259 0.00000 -0.00296 -0.00317 0.89398 A75 2.14107 -0.00099 0.00000 0.01966 0.01949 2.16056 A76 0.77363 -0.00191 0.00000 -0.00264 -0.00289 0.77074 A77 2.06281 0.00193 0.00000 0.03216 0.03205 2.09486 A78 1.40172 0.00264 0.00000 0.02493 0.02503 1.42674 A79 1.24337 0.00009 0.00000 0.02087 0.02062 1.26400 A80 1.29430 0.00168 0.00000 0.02070 0.02074 1.31504 A81 1.97014 -0.00060 0.00000 0.02557 0.02487 1.99501 A82 2.11902 -0.00193 0.00000 -0.00502 -0.00654 2.11249 A83 2.11410 0.00413 0.00000 0.01682 0.01530 2.12940 A84 2.05006 -0.00221 0.00000 -0.01185 -0.01322 2.03684 D1 3.14087 0.00075 0.00000 0.02217 0.02199 -3.12032 D2 0.00005 -0.00483 0.00000 -0.04556 -0.04565 -0.04560 D3 -2.11569 -0.00240 0.00000 -0.03119 -0.03108 -2.14678 D4 -1.76414 -0.00408 0.00000 -0.03580 -0.03575 -1.79989 D5 0.00024 0.00808 0.00000 0.09531 0.09533 0.09557 D6 -3.14059 0.00250 0.00000 0.02759 0.02769 -3.11290 D7 1.02686 0.00492 0.00000 0.04195 0.04225 1.06911 D8 1.37841 0.00324 0.00000 0.03735 0.03759 1.41600 D9 -1.57144 0.00542 0.00000 0.06958 0.06950 -1.50194 D10 1.57092 -0.00016 0.00000 0.00185 0.00185 1.57277 D11 -0.54482 0.00226 0.00000 0.01622 0.01642 -0.52840 D12 -0.19327 0.00058 0.00000 0.01161 0.01175 -0.18152 D13 2.53942 0.00110 0.00000 0.00608 0.00617 2.54559 D14 2.98481 0.00178 0.00000 0.00816 0.00815 2.99296 D15 2.12123 0.00099 0.00000 0.01879 0.01858 2.13980 D16 -1.96937 0.00069 0.00000 0.00460 0.00453 -1.96484 D17 3.02126 0.00049 0.00000 0.00533 0.00550 3.02676 D18 -2.81654 0.00117 0.00000 0.00741 0.00748 -2.80906 D19 2.60306 0.00038 0.00000 0.01805 0.01790 2.62096 D20 -1.48754 0.00009 0.00000 0.00385 0.00386 -1.48368 D21 2.01079 0.00001 0.00000 0.00596 0.00617 2.01697 D22 2.45619 0.00069 0.00000 0.00804 0.00815 2.46434 D23 1.59260 -0.00010 0.00000 0.01868 0.01858 1.61118 D24 -2.49800 -0.00039 0.00000 0.00448 0.00453 -2.49347 D25 -3.14081 -0.00175 0.00000 -0.00423 -0.00439 3.13799 D26 -0.00024 -0.00879 0.00000 -0.11205 -0.11284 -0.11309 D27 1.39873 -0.00460 0.00000 -0.05083 -0.05060 1.34814 D28 0.00002 0.00382 0.00000 0.06349 0.06338 0.06340 D29 3.14058 -0.00322 0.00000 -0.04432 -0.04507 3.09551 D30 -1.74363 0.00098 0.00000 0.01689 0.01717 -1.72645 D31 2.09626 0.00190 0.00000 0.03665 0.03679 2.13305 D32 -1.04636 -0.00514 0.00000 -0.07116 -0.07167 -1.11803 D33 0.35261 -0.00095 0.00000 -0.00995 -0.00942 0.34319 D34 1.70310 0.00377 0.00000 0.04866 0.04823 1.75133 D35 -1.43952 -0.00327 0.00000 -0.05916 -0.06023 -1.49975 D36 -0.04055 0.00093 0.00000 0.00206 0.00202 -0.03853 D37 2.60346 0.00034 0.00000 0.02021 0.01984 2.62330 D38 1.56131 0.00044 0.00000 0.02604 0.02577 1.58708 D39 2.10613 0.00120 0.00000 0.02201 0.02174 2.12786 D40 -1.45736 -0.00025 0.00000 0.00066 0.00055 -1.45681 D41 -2.49951 -0.00015 0.00000 0.00649 0.00649 -2.49303 D42 -1.95469 0.00061 0.00000 0.00245 0.00245 -1.95224 D43 3.01850 0.00034 0.00000 0.00573 0.00588 3.02438 D44 1.97634 0.00045 0.00000 0.01157 0.01181 1.98815 D45 2.52116 0.00120 0.00000 0.00753 0.00778 2.52894 D46 -2.80398 0.00085 0.00000 0.00442 0.00454 -2.79943 D47 2.43705 0.00095 0.00000 0.01026 0.01048 2.44753 D48 2.98187 0.00171 0.00000 0.00622 0.00644 2.98832 D49 -2.39150 -0.00129 0.00000 -0.00240 -0.00214 -2.39364 D50 2.42266 0.00101 0.00000 -0.00517 -0.00527 2.41739 D51 -3.05900 -0.00040 0.00000 -0.00374 -0.00377 -3.06277 D52 -1.75353 -0.00164 0.00000 0.00548 0.00583 -1.74770 D53 3.06063 0.00065 0.00000 0.00271 0.00270 3.06333 D54 -2.42103 -0.00076 0.00000 0.00414 0.00420 -2.41683 D55 3.08425 0.00048 0.00000 0.00135 0.00139 3.08564 D56 1.61523 0.00278 0.00000 -0.00142 -0.00174 1.61349 D57 2.41676 0.00137 0.00000 0.00001 -0.00024 2.41651 D58 0.93565 0.00050 0.00000 0.00376 0.00434 0.93998 D59 -2.63219 -0.00129 0.00000 -0.01604 -0.01609 -2.64828 D60 -1.61235 -0.00087 0.00000 -0.01530 -0.01548 -1.62783 D61 -1.99712 -0.00152 0.00000 -0.01211 -0.01215 -2.00927 D62 1.44306 0.00008 0.00000 -0.00453 -0.00444 1.43862 D63 2.46289 0.00050 0.00000 -0.00378 -0.00382 2.45907 D64 2.07813 -0.00015 0.00000 -0.00059 -0.00050 2.07763 D65 3.12183 -0.00074 0.00000 -0.00261 -0.00256 3.11926 D66 -2.14152 -0.00032 0.00000 -0.00186 -0.00195 -2.14347 D67 -2.52629 -0.00098 0.00000 0.00133 0.00138 -2.52491 D68 2.66499 -0.00156 0.00000 -0.00217 -0.00214 2.66285 D69 -2.59836 -0.00114 0.00000 -0.00143 -0.00152 -2.59988 D70 -2.98313 -0.00179 0.00000 0.00176 0.00181 -2.98132 D71 2.00924 0.00104 0.00000 0.00153 0.00125 2.01049 D72 -2.50376 -0.00117 0.00000 -0.00356 -0.00366 -2.50741 D73 -2.97573 -0.00164 0.00000 0.00032 0.00017 -2.97557 D74 -1.95718 -0.00213 0.00000 -0.02033 -0.02037 -1.97755 D75 2.10225 -0.00045 0.00000 -0.00311 -0.00308 2.09917 D76 3.12199 -0.00063 0.00000 -0.00312 -0.00309 3.11890 D77 2.65001 -0.00110 0.00000 0.00076 0.00073 2.65075 D78 -2.61462 -0.00158 0.00000 -0.01989 -0.01980 -2.63442 D79 1.44480 0.00010 0.00000 -0.00267 -0.00251 1.44229 D80 -2.11974 -0.00044 0.00000 -0.00489 -0.00506 -2.12480 D81 -2.59172 -0.00091 0.00000 -0.00101 -0.00124 -2.59296 D82 -1.57316 -0.00140 0.00000 -0.02166 -0.02178 -1.59494 D83 2.48626 0.00028 0.00000 -0.00444 -0.00448 2.48178 D84 1.90078 0.00091 0.00000 0.00705 0.00704 1.90783 D85 1.08660 0.00021 0.00000 -0.01592 -0.01513 1.07147 D86 -0.54316 0.00218 0.00000 0.01454 0.01458 -0.52858 D87 -0.19999 0.00056 0.00000 0.01185 0.01174 -0.18825 D88 -1.57263 0.00500 0.00000 0.06301 0.06303 -1.50960 D89 1.56973 -0.00076 0.00000 -0.00617 -0.00618 1.56355 D90 -2.11284 -0.00222 0.00000 -0.03085 -0.03086 -2.14369 D91 -1.76967 -0.00384 0.00000 -0.03353 -0.03369 -1.80336 D92 3.14087 0.00060 0.00000 0.01762 0.01760 -3.12471 D93 0.00005 -0.00517 0.00000 -0.05156 -0.05161 -0.05156 D94 1.02972 0.00541 0.00000 0.04587 0.04623 1.07595 D95 1.37288 0.00378 0.00000 0.04318 0.04340 1.41628 D96 0.00024 0.00822 0.00000 0.09433 0.09469 0.09493 D97 -3.14059 0.00246 0.00000 0.02516 0.02548 -3.11511 D98 0.36954 -0.00126 0.00000 -0.00994 -0.00968 0.35986 D99 2.04412 0.00235 0.00000 0.04141 0.04142 2.08555 D100 -1.09850 -0.00440 0.00000 -0.06202 -0.06230 -1.16080 D101 -0.03408 0.00078 0.00000 0.00376 0.00349 -0.03059 D102 1.64050 0.00439 0.00000 0.05511 0.05459 1.69510 D103 -1.50212 -0.00236 0.00000 -0.04832 -0.04913 -1.55125 D104 1.46780 -0.00554 0.00000 -0.05857 -0.05852 1.40928 D105 -3.14081 -0.00193 0.00000 -0.00721 -0.00741 3.13497 D106 -0.00024 -0.00868 0.00000 -0.11064 -0.11113 -0.11138 D107 -1.67456 0.00022 0.00000 0.01061 0.01079 -1.66377 D108 0.00002 0.00383 0.00000 0.06197 0.06189 0.06191 D109 3.14058 -0.00292 0.00000 -0.04147 -0.04183 3.09875 Item Value Threshold Converged? Maximum Force 0.014639 0.000450 NO RMS Force 0.003408 0.000300 NO Maximum Displacement 0.066712 0.001800 NO RMS Displacement 0.012625 0.001200 NO Predicted change in Energy=-1.311302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757400 0.209049 -2.422965 2 6 0 1.916206 -0.527232 -2.333616 3 1 0 -0.175948 -0.246188 -2.684155 4 1 0 0.753859 1.275404 -2.301167 5 6 0 3.138649 0.002205 -1.978417 6 1 0 1.851200 -1.589007 -2.492927 7 1 0 4.011913 -0.616703 -1.920442 8 1 0 3.290498 1.055685 -1.843347 9 6 0 0.294137 0.015155 -0.330395 10 6 0 1.483389 0.624833 -0.004648 11 1 0 -0.613225 0.576784 -0.430947 12 1 0 0.210243 -1.050967 -0.427650 13 6 0 2.682603 -0.041927 0.119276 14 1 0 1.487421 1.695429 0.099974 15 1 0 3.582373 0.482056 0.369475 16 1 0 2.746728 -1.110868 0.065139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375836 0.000000 3 H 1.070794 2.139854 0.000000 4 H 1.073294 2.145134 1.823859 0.000000 5 C 2.431205 1.378709 3.397988 2.722577 0.000000 6 H 2.105778 1.075627 2.439070 3.073399 2.110499 7 H 3.395033 2.137921 4.273023 3.786811 1.071913 8 H 2.733008 2.152827 3.797115 2.586970 1.072903 9 C 2.151990 2.634044 2.414429 2.384012 3.287460 10 C 2.558944 2.634137 3.269838 2.495888 2.650154 11 H 2.445808 3.352167 2.438327 2.419651 4.098947 12 H 2.422458 2.610999 2.426650 3.036048 3.477012 13 C 3.198810 2.615256 4.009023 3.363623 2.147147 14 H 3.017860 3.323618 3.779954 2.545587 3.148534 15 H 3.981548 3.331887 4.896935 3.970166 2.437158 16 H 3.448227 2.604692 4.104671 3.907073 2.359800 6 7 8 9 10 6 H 0.000000 7 H 2.437580 0.000000 8 H 3.080248 1.822982 0.000000 9 C 3.110358 4.092597 3.514243 0.000000 10 C 3.350807 3.406628 2.613827 1.375550 0.000000 11 H 3.875023 5.003489 4.178908 1.071841 2.140054 12 H 2.692136 4.107275 3.991259 1.073831 2.146658 13 C 3.147744 2.501575 2.329415 2.431097 1.377694 14 H 4.200357 3.975058 2.727060 2.105342 1.075704 15 H 3.934413 2.575945 2.304522 3.394158 2.136840 16 H 2.752142 2.405706 2.938019 2.727559 2.147919 11 12 13 14 15 11 H 0.000000 12 H 1.824194 0.000000 13 C 3.398240 2.725777 0.000000 14 H 2.438434 3.074454 2.108848 0.000000 15 H 4.272317 3.789041 1.070861 2.435924 0.000000 16 H 3.792566 2.584606 1.072231 3.076097 1.824372 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 -0.480918 -1.486980 -0.310229 2 6 0 0.672572 -1.092496 0.327554 3 1 0 -1.192910 -2.128498 0.167393 4 1 0 -0.680991 -1.224067 -1.331409 5 6 0 1.610371 -0.249702 -0.230182 6 1 0 0.821049 -1.414012 1.343209 7 1 0 2.492143 0.029825 0.311427 8 1 0 1.552028 0.079527 -1.249654 9 6 0 -1.594618 0.248241 0.306001 10 6 0 -0.689331 1.063362 -0.332882 11 1 0 -2.485246 -0.090974 -0.184467 12 1 0 -1.484157 -0.023470 1.338999 13 6 0 0.479815 1.514169 0.239754 14 1 0 -0.877144 1.313767 -1.362038 15 1 0 1.154331 2.143261 -0.304318 16 1 0 0.713543 1.335076 1.270761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5054444 4.1405827 2.5221480 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8672226904 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) = -231.585809109 A.U. after 14 cycles Convg = 0.2319D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002301336 -0.009546259 0.028552009 2 6 0.011661554 0.003392564 -0.058256204 3 1 0.001142646 0.000532438 -0.010812486 4 1 0.002676012 -0.000742852 -0.015488769 5 6 -0.014512575 -0.004048417 0.027370182 6 1 0.000288946 -0.000239624 0.000417935 7 1 0.001542243 0.000559171 -0.005588366 8 1 0.001982888 -0.000245915 -0.017797700 9 6 0.013361487 0.007394145 -0.028943061 10 6 -0.008339592 -0.002358913 0.062222792 11 1 -0.001791655 -0.000265778 0.008672185 12 1 -0.001758015 0.001236223 0.013139461 13 6 0.000308075 0.004309751 -0.028261179 14 1 0.000101601 0.000225141 -0.000171139 15 1 -0.000737020 -0.000659745 0.009098851 16 1 -0.003625259 0.000458069 0.015845489 ------------------------------------------------------------------- Cartesian Forces: Max 0.062222792 RMS 0.016194946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009253420 RMS 0.002196214 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 --- -0.01978 0.00805 0.01509 0.01985 0.02003 Eigenvalues --- 0.02815 0.03283 0.03553 0.03882 0.03915 Eigenvalues --- 0.04160 0.04249 0.04727 0.04777 0.04990 Eigenvalues --- 0.05164 0.05295 0.05667 0.05948 0.06105 Eigenvalues --- 0.06325 0.06510 0.06813 0.08061 0.08952 Eigenvalues --- 0.09445 0.09967 0.10405 0.25197 0.25922 Eigenvalues --- 0.26519 0.27031 0.28513 0.28834 0.29287 Eigenvalues --- 0.29657 0.32019 0.32082 0.32542 0.32848 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R24 R15 1 0.32027 -0.29925 0.23468 -0.23131 0.22800 R22 R7 R16 R23 R26 1 -0.21438 0.18047 0.17246 -0.15578 -0.15285 RFO step: Lambda0=7.664356477D-08 Lambda=-2.37264721D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.01231291 RMS(Int)= 0.00046408 Iteration 2 RMS(Cart)= 0.00026040 RMS(Int)= 0.00039040 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59995 -0.00362 0.00000 -0.00174 -0.00157 2.59838 R2 2.02351 -0.00023 0.00000 0.00208 0.00217 2.02568 R3 2.02823 -0.00144 0.00000 -0.00231 -0.00234 2.02589 R4 4.06667 -0.00072 0.00000 -0.03694 -0.03679 4.02988 R5 4.83570 0.00373 0.00000 0.06075 0.06061 4.89632 R6 4.62191 0.00211 0.00000 0.01197 0.01173 4.63363 R7 4.57778 -0.00031 0.00000 -0.00581 -0.00601 4.57177 R8 2.60538 -0.00457 0.00000 -0.00372 -0.00331 2.60207 R9 2.03264 0.00016 0.00000 0.00015 0.00015 2.03279 R10 4.97762 0.00124 0.00000 0.02629 0.02621 5.00383 R11 4.97780 0.00925 0.00000 0.12099 0.12103 5.09882 R12 4.93407 0.00256 0.00000 0.05988 0.06017 4.99424 R13 4.94212 0.00280 0.00000 0.05156 0.05127 4.99338 R14 4.92215 0.00447 0.00000 0.09378 0.09393 5.01608 R15 4.56261 0.00351 0.00000 0.03053 0.03036 4.59297 R16 4.50513 0.00013 0.00000 0.00265 0.00234 4.50747 R17 4.71654 0.00529 0.00000 0.10062 0.10084 4.81739 R18 2.02562 0.00000 0.00000 0.00255 0.00260 2.02822 R19 2.02749 -0.00224 0.00000 -0.00343 -0.00317 2.02432 R20 5.00807 0.00089 0.00000 0.02532 0.02503 5.03310 R21 4.05752 -0.00044 0.00000 -0.03402 -0.03395 4.02357 R22 4.60556 0.00286 0.00000 0.02205 0.02203 4.62759 R23 4.45937 0.00110 0.00000 0.01639 0.01614 4.47552 R24 4.72729 0.00120 0.00000 -0.00206 -0.00211 4.72518 R25 4.93942 0.00308 0.00000 0.07251 0.07286 5.01228 R26 4.40196 0.00161 0.00000 0.02348 0.02321 4.42517 R27 2.59941 -0.00393 0.00000 -0.00280 -0.00214 2.59727 R28 2.02549 -0.00027 0.00000 0.00165 0.00173 2.02722 R29 2.02925 -0.00139 0.00000 -0.00228 -0.00216 2.02709 R30 2.60346 -0.00442 0.00000 -0.00342 -0.00335 2.60011 R31 2.03279 0.00021 0.00000 0.00040 0.00040 2.03318 R32 2.02363 -0.00021 0.00000 0.00241 0.00248 2.02612 R33 2.02622 -0.00180 0.00000 -0.00290 -0.00283 2.02340 A1 2.12054 -0.00077 0.00000 -0.00162 -0.00298 2.11756 A2 2.12598 0.00076 0.00000 0.00083 -0.00064 2.12534 A3 2.09390 0.00154 0.00000 0.02637 0.02639 2.12029 A4 2.03442 -0.00035 0.00000 -0.00516 -0.00628 2.02814 A5 2.14944 0.00089 0.00000 0.02593 0.02574 2.17517 A6 1.34295 0.00230 0.00000 0.03180 0.03187 1.37482 A7 1.35196 0.00222 0.00000 0.03134 0.03140 1.38336 A8 1.32466 0.00075 0.00000 0.01797 0.01805 1.34272 A9 2.00706 0.00043 0.00000 0.01965 0.01951 2.02657 A10 0.88260 -0.00170 0.00000 -0.00858 -0.00876 0.87384 A11 0.88948 -0.00126 0.00000 -0.00681 -0.00709 0.88239 A12 0.76811 -0.00062 0.00000 -0.00237 -0.00255 0.76556 A13 2.16280 -0.00189 0.00000 -0.00856 -0.01021 2.15259 A14 2.05753 0.00075 0.00000 0.00212 0.00192 2.05945 A15 1.78076 -0.00296 0.00000 -0.02715 -0.02730 1.75346 A16 2.03563 -0.00365 0.00000 -0.03980 -0.03980 1.99583 A17 2.06100 0.00090 0.00000 0.00251 0.00228 2.06328 A18 1.84524 -0.00371 0.00000 -0.03960 -0.03982 1.80541 A19 2.05814 -0.00395 0.00000 -0.04643 -0.04656 2.01159 A20 1.85322 0.00078 0.00000 0.00730 0.00727 1.86049 A21 2.15646 -0.00040 0.00000 -0.00664 -0.00666 2.14980 A22 1.44106 0.00123 0.00000 0.01133 0.01130 1.45236 A23 1.91750 0.00039 0.00000 0.00120 0.00111 1.91862 A24 1.50523 0.00104 0.00000 0.00726 0.00722 1.51245 A25 0.96302 -0.00260 0.00000 -0.01170 -0.01191 0.95111 A26 1.09518 -0.00292 0.00000 -0.01823 -0.01826 1.07692 A27 0.84326 -0.00190 0.00000 -0.01689 -0.01691 0.82635 A28 0.84484 -0.00229 0.00000 -0.02094 -0.02080 0.82404 A29 1.09734 -0.00276 0.00000 -0.01638 -0.01651 1.08083 A30 1.03692 -0.00288 0.00000 -0.02017 -0.02014 1.01678 A31 2.11128 -0.00129 0.00000 -0.00602 -0.00720 2.10408 A32 2.13528 0.00096 0.00000 0.00124 -0.00069 2.13459 A33 2.07743 0.00237 0.00000 0.03662 0.03665 2.11408 A34 2.03177 -0.00021 0.00000 -0.00417 -0.00522 2.02655 A35 2.21957 -0.00024 0.00000 0.01101 0.01083 2.23040 A36 1.48394 0.00096 0.00000 0.01260 0.01270 1.49664 A37 1.38587 0.00116 0.00000 0.01760 0.01768 1.40354 A38 1.22348 0.00168 0.00000 0.03071 0.03074 1.25422 A39 1.95803 0.00098 0.00000 0.02761 0.02747 1.98550 A40 0.86316 -0.00155 0.00000 -0.00613 -0.00636 0.85680 A41 0.87905 -0.00130 0.00000 -0.00585 -0.00611 0.87294 A42 0.77965 -0.00084 0.00000 -0.00434 -0.00456 0.77509 A43 0.87135 -0.00143 0.00000 -0.00585 -0.00609 0.86526 A44 0.87814 -0.00102 0.00000 -0.00401 -0.00433 0.87381 A45 2.16260 0.00053 0.00000 0.02012 0.01987 2.18247 A46 0.77970 -0.00077 0.00000 -0.00446 -0.00470 0.77500 A47 2.03439 0.00250 0.00000 0.03972 0.03975 2.07414 A48 1.36989 0.00168 0.00000 0.02350 0.02349 1.39338 A49 1.35823 0.00061 0.00000 0.01521 0.01519 1.37342 A50 1.37831 0.00156 0.00000 0.02210 0.02219 1.40051 A51 2.05446 0.00016 0.00000 0.01478 0.01455 2.06901 A52 2.11983 -0.00083 0.00000 -0.00210 -0.00358 2.11625 A53 2.12826 0.00095 0.00000 0.00240 0.00077 2.12903 A54 2.03263 -0.00050 0.00000 -0.00664 -0.00761 2.02502 A55 0.97058 -0.00267 0.00000 -0.01250 -0.01270 0.95788 A56 1.11312 -0.00312 0.00000 -0.01992 -0.01994 1.09318 A57 1.82691 -0.00316 0.00000 -0.03166 -0.03176 1.79515 A58 1.82832 0.00077 0.00000 0.00681 0.00671 1.83504 A59 0.86124 -0.00226 0.00000 -0.02185 -0.02168 0.83956 A60 0.84536 -0.00223 0.00000 -0.01872 -0.01874 0.82662 A61 2.11842 -0.00026 0.00000 -0.00543 -0.00542 2.11300 A62 1.11355 -0.00297 0.00000 -0.01867 -0.01879 1.09476 A63 1.06083 -0.00316 0.00000 -0.02318 -0.02313 1.03771 A64 2.05256 -0.00359 0.00000 -0.04032 -0.04037 2.01219 A65 1.40115 0.00147 0.00000 0.01410 0.01399 1.41514 A66 1.83330 -0.00375 0.00000 -0.03919 -0.03939 1.79391 A67 1.87960 0.00059 0.00000 0.00454 0.00444 1.88404 A68 2.09926 -0.00457 0.00000 -0.05236 -0.05242 2.04684 A69 1.47241 0.00114 0.00000 0.00797 0.00799 1.48040 A70 2.16440 -0.00181 0.00000 -0.00822 -0.00997 2.15443 A71 2.05714 0.00077 0.00000 0.00169 0.00138 2.05852 A72 2.05970 0.00077 0.00000 0.00237 0.00220 2.06190 A73 0.86102 -0.00167 0.00000 -0.00706 -0.00726 0.85375 A74 0.89398 -0.00168 0.00000 -0.00963 -0.00987 0.88411 A75 2.16056 0.00043 0.00000 0.02060 0.02049 2.18105 A76 0.77074 -0.00075 0.00000 -0.00265 -0.00284 0.76790 A77 2.09486 0.00172 0.00000 0.02714 0.02716 2.12202 A78 1.42674 0.00175 0.00000 0.02375 0.02390 1.45065 A79 1.26400 0.00120 0.00000 0.02590 0.02596 1.28996 A80 1.31504 0.00218 0.00000 0.03027 0.03038 1.34541 A81 1.99501 0.00050 0.00000 0.02365 0.02352 2.01853 A82 2.11249 -0.00105 0.00000 -0.00494 -0.00620 2.10628 A83 2.12940 0.00076 0.00000 -0.00058 -0.00203 2.12736 A84 2.03684 -0.00021 0.00000 -0.00277 -0.00394 2.03290 D1 -3.12032 0.00056 0.00000 0.00881 0.00858 -3.11174 D2 -0.04560 -0.00375 0.00000 -0.06164 -0.06163 -0.10724 D3 -2.14678 -0.00248 0.00000 -0.04428 -0.04422 -2.19100 D4 -1.79989 -0.00323 0.00000 -0.04713 -0.04710 -1.84699 D5 0.09557 0.00654 0.00000 0.10766 0.10741 0.20298 D6 -3.11290 0.00223 0.00000 0.03721 0.03720 -3.07570 D7 1.06911 0.00350 0.00000 0.05457 0.05461 1.12372 D8 1.41600 0.00275 0.00000 0.05172 0.05173 1.46773 D9 -1.50194 0.00412 0.00000 0.06671 0.06664 -1.43530 D10 1.57277 -0.00019 0.00000 -0.00374 -0.00357 1.56920 D11 -0.52840 0.00108 0.00000 0.01362 0.01384 -0.51456 D12 -0.18152 0.00033 0.00000 0.01077 0.01096 -0.17056 D13 2.54559 0.00057 0.00000 0.00515 0.00527 2.55086 D14 2.99296 0.00077 0.00000 0.00704 0.00712 3.00008 D15 2.13980 0.00076 0.00000 0.01446 0.01456 2.15436 D16 -1.96484 0.00045 0.00000 0.00469 0.00465 -1.96019 D17 3.02676 0.00028 0.00000 0.00452 0.00475 3.03151 D18 -2.80906 0.00048 0.00000 0.00640 0.00660 -2.80246 D19 2.62096 0.00047 0.00000 0.01383 0.01404 2.63501 D20 -1.48368 0.00016 0.00000 0.00405 0.00413 -1.47955 D21 2.01697 -0.00021 0.00000 0.00084 0.00105 2.01801 D22 2.46434 0.00000 0.00000 0.00272 0.00290 2.46723 D23 1.61118 -0.00002 0.00000 0.01015 0.01034 1.62151 D24 -2.49347 -0.00033 0.00000 0.00038 0.00043 -2.49304 D25 3.13799 -0.00114 0.00000 -0.01491 -0.01474 3.12326 D26 -0.11309 -0.00727 0.00000 -0.11589 -0.11565 -0.22874 D27 1.34814 -0.00328 0.00000 -0.05487 -0.05455 1.29358 D28 0.06340 0.00319 0.00000 0.05569 0.05563 0.11904 D29 3.09551 -0.00294 0.00000 -0.04530 -0.04528 3.05023 D30 -1.72645 0.00105 0.00000 0.01573 0.01582 -1.71064 D31 2.13305 0.00193 0.00000 0.03649 0.03655 2.16959 D32 -1.11803 -0.00420 0.00000 -0.06450 -0.06437 -1.18240 D33 0.34319 -0.00022 0.00000 -0.00347 -0.00327 0.33992 D34 1.75133 0.00294 0.00000 0.04385 0.04356 1.79489 D35 -1.49975 -0.00319 0.00000 -0.05713 -0.05736 -1.55711 D36 -0.03853 0.00079 0.00000 0.00390 0.00374 -0.03479 D37 2.62330 0.00052 0.00000 0.01608 0.01609 2.63939 D38 1.58708 0.00042 0.00000 0.01758 0.01766 1.60473 D39 2.12786 0.00090 0.00000 0.01782 0.01794 2.14580 D40 -1.45681 -0.00008 0.00000 0.00074 0.00071 -1.45610 D41 -2.49303 -0.00018 0.00000 0.00224 0.00228 -2.49075 D42 -1.95224 0.00031 0.00000 0.00248 0.00256 -1.94968 D43 3.02438 0.00030 0.00000 0.00556 0.00574 3.03012 D44 1.98815 0.00021 0.00000 0.00706 0.00731 1.99547 D45 2.52894 0.00069 0.00000 0.00730 0.00760 2.53654 D46 -2.79943 0.00036 0.00000 0.00398 0.00419 -2.79525 D47 2.44753 0.00027 0.00000 0.00549 0.00576 2.45329 D48 2.98832 0.00075 0.00000 0.00572 0.00604 2.99436 D49 -2.39364 -0.00079 0.00000 -0.00404 -0.00393 -2.39757 D50 2.41739 0.00055 0.00000 -0.00035 -0.00038 2.41702 D51 -3.06277 -0.00029 0.00000 -0.00511 -0.00515 -3.06792 D52 -1.74770 -0.00093 0.00000 0.00306 0.00320 -1.74450 D53 3.06333 0.00040 0.00000 0.00675 0.00675 3.07008 D54 -2.41683 -0.00044 0.00000 0.00199 0.00197 -2.41486 D55 3.08564 0.00024 0.00000 0.00458 0.00458 3.09022 D56 1.61349 0.00157 0.00000 0.00826 0.00813 1.62162 D57 2.41651 0.00073 0.00000 0.00351 0.00335 2.41987 D58 0.93998 -0.00072 0.00000 -0.01202 -0.01153 0.92845 D59 -2.64828 -0.00079 0.00000 -0.01689 -0.01699 -2.66527 D60 -1.62783 -0.00027 0.00000 -0.01266 -0.01275 -1.64058 D61 -2.00927 -0.00100 0.00000 -0.01869 -0.01872 -2.02799 D62 1.43862 -0.00011 0.00000 -0.00375 -0.00380 1.43481 D63 2.45907 0.00041 0.00000 0.00048 0.00044 2.45950 D64 2.07763 -0.00032 0.00000 -0.00555 -0.00554 2.07209 D65 3.11926 -0.00013 0.00000 0.00124 0.00119 3.12045 D66 -2.14347 0.00039 0.00000 0.00547 0.00543 -2.13804 D67 -2.52491 -0.00034 0.00000 -0.00055 -0.00055 -2.52546 D68 2.66285 -0.00040 0.00000 0.00039 0.00029 2.66314 D69 -2.59988 0.00012 0.00000 0.00462 0.00452 -2.59536 D70 -2.98132 -0.00060 0.00000 -0.00141 -0.00145 -2.98277 D71 2.01049 0.00164 0.00000 0.01427 0.01404 2.02453 D72 -2.50741 -0.00056 0.00000 -0.00523 -0.00536 -2.51278 D73 -2.97557 -0.00061 0.00000 -0.00299 -0.00319 -2.97876 D74 -1.97755 -0.00144 0.00000 -0.02627 -0.02627 -2.00382 D75 2.09917 -0.00047 0.00000 -0.00758 -0.00760 2.09156 D76 3.11890 -0.00007 0.00000 0.00148 0.00138 3.12028 D77 2.65075 -0.00012 0.00000 0.00373 0.00356 2.65430 D78 -2.63442 -0.00095 0.00000 -0.01956 -0.01952 -2.65394 D79 1.44229 0.00002 0.00000 -0.00087 -0.00085 1.44144 D80 -2.12480 0.00013 0.00000 0.00120 0.00105 -2.12375 D81 -2.59296 0.00008 0.00000 0.00345 0.00322 -2.58973 D82 -1.59494 -0.00074 0.00000 -0.01984 -0.01986 -1.61480 D83 2.48178 0.00022 0.00000 -0.00115 -0.00119 2.48059 D84 1.90783 0.00182 0.00000 0.01883 0.01877 1.92660 D85 1.07147 -0.00140 0.00000 -0.02480 -0.02424 1.04723 D86 -0.52858 0.00097 0.00000 0.01188 0.01185 -0.51673 D87 -0.18825 0.00024 0.00000 0.01084 0.01074 -0.17751 D88 -1.50960 0.00385 0.00000 0.06178 0.06163 -1.44797 D89 1.56355 -0.00065 0.00000 -0.01117 -0.01106 1.55249 D90 -2.14369 -0.00234 0.00000 -0.04242 -0.04250 -2.18619 D91 -1.80336 -0.00307 0.00000 -0.04347 -0.04361 -1.84697 D92 -3.12471 0.00054 0.00000 0.00748 0.00728 -3.11743 D93 -0.05156 -0.00396 0.00000 -0.06547 -0.06541 -0.11697 D94 1.07595 0.00385 0.00000 0.05818 0.05816 1.13411 D95 1.41628 0.00312 0.00000 0.05714 0.05705 1.47333 D96 0.09493 0.00673 0.00000 0.10808 0.10793 0.20286 D97 -3.11511 0.00223 0.00000 0.03513 0.03524 -3.07986 D98 0.35986 -0.00046 0.00000 -0.00432 -0.00439 0.35547 D99 2.08555 0.00239 0.00000 0.04336 0.04327 2.12882 D100 -1.16080 -0.00347 0.00000 -0.05387 -0.05385 -1.21465 D101 -0.03059 0.00067 0.00000 0.00487 0.00446 -0.02613 D102 1.69510 0.00352 0.00000 0.05256 0.05212 1.74721 D103 -1.55125 -0.00234 0.00000 -0.04468 -0.04501 -1.59625 D104 1.40928 -0.00410 0.00000 -0.06452 -0.06428 1.34500 D105 3.13497 -0.00124 0.00000 -0.01683 -0.01663 3.11834 D106 -0.11138 -0.00711 0.00000 -0.11407 -0.11375 -0.22513 D107 -1.66377 0.00041 0.00000 0.00856 0.00857 -1.65520 D108 0.06191 0.00327 0.00000 0.05624 0.05623 0.11814 D109 3.09875 -0.00260 0.00000 -0.04099 -0.04090 3.05786 Item Value Threshold Converged? Maximum Force 0.009253 0.000450 NO RMS Force 0.002196 0.000300 NO Maximum Displacement 0.073629 0.001800 NO RMS Displacement 0.012367 0.001200 NO Predicted change in Energy=-1.258771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755098 0.198822 -2.418479 2 6 0 1.919383 -0.530804 -2.366248 3 1 0 -0.173063 -0.252669 -2.707846 4 1 0 0.753701 1.266964 -2.326962 5 6 0 3.126641 -0.001796 -1.967890 6 1 0 1.857483 -1.592695 -2.526542 7 1 0 4.005274 -0.616897 -1.927829 8 1 0 3.284655 1.053068 -1.868834 9 6 0 0.306059 0.023777 -0.341135 10 6 0 1.482955 0.628415 0.030819 11 1 0 -0.607013 0.581912 -0.415914 12 1 0 0.213248 -1.042416 -0.413827 13 6 0 2.684094 -0.037484 0.114489 14 1 0 1.487640 1.698874 0.138937 15 1 0 3.580254 0.483088 0.389189 16 1 0 2.741037 -1.106451 0.091258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375005 0.000000 3 H 1.071943 2.138312 0.000000 4 H 1.072056 2.142972 1.820233 0.000000 5 C 2.422291 1.376957 3.390947 2.714688 0.000000 6 H 2.106292 1.075704 2.439603 3.071778 2.110406 7 H 3.386706 2.133206 4.266098 3.779018 1.073290 8 H 2.725895 2.149428 3.790080 2.580962 1.071223 9 C 2.132519 2.647915 2.430494 2.385249 3.256175 10 C 2.591019 2.698181 3.319486 2.549252 2.663401 11 H 2.452014 3.380032 2.477457 2.443961 4.085281 12 H 2.419277 2.642837 2.456717 3.047197 3.462060 13 C 3.192614 2.642386 4.021843 3.374713 2.129184 14 H 3.054037 3.381392 3.830225 2.608807 3.165015 15 H 3.993157 3.373263 4.921418 3.997667 2.448815 16 H 3.456366 2.654396 4.129880 3.928154 2.368342 6 7 8 9 10 6 H 0.000000 7 H 2.433854 0.000000 8 H 3.077249 1.819768 0.000000 9 C 3.129841 4.075814 3.502191 0.000000 10 C 3.407887 3.427710 2.652383 1.374417 0.000000 11 H 3.906074 4.999623 4.180676 1.072757 2.137686 12 H 2.733108 4.105208 3.992699 1.072690 2.145120 13 C 3.174431 2.500460 2.341698 2.422064 1.375920 14 H 4.251586 3.996598 2.770825 2.105363 1.075915 15 H 3.972191 2.599842 2.347536 3.385955 2.132654 16 H 2.805348 2.432010 2.966649 2.719098 2.143871 11 12 13 14 15 11 H 0.000000 12 H 1.819691 0.000000 13 C 3.390629 2.719207 0.000000 14 H 2.437834 3.073156 2.108800 0.000000 15 H 4.265110 3.782687 1.072174 2.433063 0.000000 16 H 3.783812 2.578552 1.070735 3.072966 1.821999 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 -0.123984 -1.555889 -0.305600 2 6 0 0.932378 -0.931767 0.315052 3 1 0 -0.644419 -2.367973 0.162085 4 1 0 -0.367965 -1.365823 -1.332076 5 6 0 1.607845 0.136110 -0.232119 6 1 0 1.160918 -1.213210 1.327820 7 1 0 2.416331 0.600619 0.299419 8 1 0 1.492642 0.421368 -1.258215 9 6 0 -1.592637 -0.134516 0.302999 10 6 0 -0.941287 0.902804 -0.320484 11 1 0 -2.400093 -0.653102 -0.176470 12 1 0 -1.436389 -0.362482 1.339475 13 6 0 0.116590 1.580434 0.240648 14 1 0 -1.189760 1.110124 -1.346581 15 1 0 0.606349 2.369897 -0.294554 16 1 0 0.368954 1.477532 1.276118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5244377 4.1018391 2.5062438 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5807757188 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) = -231.598498440 A.U. after 14 cycles Convg = 0.8510D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005107011 -0.007522062 0.023827923 2 6 0.008378017 0.002388888 -0.043429352 3 1 0.001385356 0.000615142 -0.008757148 4 1 0.002593856 -0.000064465 -0.012721850 5 6 -0.008500533 -0.003957773 0.022853356 6 1 0.000356715 -0.000013158 -0.000007215 7 1 0.000976675 0.001097114 -0.004356952 8 1 0.001427123 0.000608812 -0.014572625 9 6 0.007649618 0.006112475 -0.024793749 10 6 -0.006588006 -0.001333354 0.046496171 11 1 -0.001131604 -0.000358681 0.007115667 12 1 -0.001004066 0.000504033 0.010934861 13 6 0.003414897 0.003652497 -0.023154552 14 1 0.000012504 -0.000072236 0.000389124 15 1 -0.000813843 -0.001181849 0.007259021 16 1 -0.003049698 -0.000475382 0.012917320 ------------------------------------------------------------------- Cartesian Forces: Max 0.046496171 RMS 0.012574134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006775468 RMS 0.001626903 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 --- -0.01931 0.00806 0.01482 0.01944 0.01976 Eigenvalues --- 0.02740 0.03134 0.03521 0.03904 0.03942 Eigenvalues --- 0.04142 0.04255 0.04714 0.04804 0.04995 Eigenvalues --- 0.05125 0.05319 0.05738 0.06047 0.06130 Eigenvalues --- 0.06368 0.06433 0.06904 0.08128 0.09090 Eigenvalues --- 0.09531 0.09973 0.10639 0.25264 0.25920 Eigenvalues --- 0.26492 0.26984 0.28291 0.28707 0.29042 Eigenvalues --- 0.29467 0.31998 0.32284 0.32562 0.32845 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R24 R15 1 0.32184 -0.29950 0.23603 -0.23222 0.22848 R22 R7 R16 R23 R26 1 -0.21501 0.18179 0.17385 -0.15622 -0.15368 RFO step: Lambda0=9.151511345D-07 Lambda=-1.78944542D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.01252576 RMS(Int)= 0.00057163 Iteration 2 RMS(Cart)= 0.00031212 RMS(Int)= 0.00045639 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00045639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59838 -0.00126 0.00000 0.00269 0.00275 2.60113 R2 2.02568 -0.00025 0.00000 0.00155 0.00175 2.02743 R3 2.02589 -0.00080 0.00000 -0.00101 -0.00098 2.02492 R4 4.02988 -0.00109 0.00000 -0.04303 -0.04322 3.98666 R5 4.89632 0.00302 0.00000 0.05521 0.05499 4.95131 R6 4.63363 0.00129 0.00000 0.00978 0.00937 4.64301 R7 4.57177 -0.00016 0.00000 -0.00561 -0.00572 4.56606 R8 2.60207 -0.00173 0.00000 0.00238 0.00271 2.60478 R9 2.03279 -0.00001 0.00000 -0.00039 -0.00039 2.03239 R10 5.00383 0.00125 0.00000 0.02208 0.02184 5.02567 R11 5.09882 0.00678 0.00000 0.11560 0.11574 5.21456 R12 4.99424 0.00209 0.00000 0.05494 0.05560 5.04984 R13 4.99338 0.00241 0.00000 0.04322 0.04283 5.03622 R14 5.01608 0.00373 0.00000 0.08803 0.08850 5.10459 R15 4.59297 0.00234 0.00000 0.02914 0.02879 4.62176 R16 4.50747 0.00030 0.00000 0.00442 0.00406 4.51153 R17 4.81739 0.00425 0.00000 0.09706 0.09761 4.91500 R18 2.02822 -0.00021 0.00000 0.00114 0.00129 2.02951 R19 2.02432 -0.00120 0.00000 -0.00127 -0.00097 2.02335 R20 5.03310 0.00121 0.00000 0.02064 0.02017 5.05327 R21 4.02357 -0.00083 0.00000 -0.04482 -0.04508 3.97850 R22 4.62759 0.00184 0.00000 0.01565 0.01540 4.64299 R23 4.47552 0.00101 0.00000 0.01456 0.01430 4.48982 R24 4.72518 0.00047 0.00000 -0.01058 -0.01085 4.71434 R25 5.01228 0.00274 0.00000 0.06986 0.07063 5.08291 R26 4.42517 0.00136 0.00000 0.02228 0.02213 4.44730 R27 2.59727 -0.00135 0.00000 0.00221 0.00276 2.60003 R28 2.02722 -0.00025 0.00000 0.00127 0.00144 2.02866 R29 2.02709 -0.00084 0.00000 -0.00121 -0.00108 2.02601 R30 2.60011 -0.00156 0.00000 0.00297 0.00299 2.60310 R31 2.03318 -0.00003 0.00000 -0.00038 -0.00038 2.03281 R32 2.02612 -0.00027 0.00000 0.00155 0.00171 2.02783 R33 2.02340 -0.00083 0.00000 -0.00065 -0.00051 2.02289 A1 2.11756 -0.00061 0.00000 -0.00537 -0.00692 2.11064 A2 2.12534 -0.00027 0.00000 -0.00743 -0.00909 2.11625 A3 2.12029 0.00117 0.00000 0.02589 0.02599 2.14628 A4 2.02814 0.00017 0.00000 -0.00207 -0.00349 2.02465 A5 2.17517 0.00115 0.00000 0.02996 0.02986 2.20503 A6 1.37482 0.00190 0.00000 0.03480 0.03500 1.40982 A7 1.38336 0.00203 0.00000 0.03648 0.03665 1.42001 A8 1.34272 0.00106 0.00000 0.02390 0.02413 1.36685 A9 2.02657 0.00073 0.00000 0.02406 0.02406 2.05063 A10 0.87384 -0.00095 0.00000 -0.00770 -0.00792 0.86592 A11 0.88239 -0.00085 0.00000 -0.00758 -0.00792 0.87447 A12 0.76556 -0.00028 0.00000 -0.00095 -0.00116 0.76440 A13 2.15259 -0.00122 0.00000 -0.01241 -0.01402 2.13857 A14 2.05945 0.00039 0.00000 0.00213 0.00197 2.06142 A15 1.75346 -0.00186 0.00000 -0.02601 -0.02624 1.72722 A16 1.99583 -0.00252 0.00000 -0.03954 -0.03971 1.95612 A17 2.06328 0.00046 0.00000 0.00249 0.00231 2.06559 A18 1.80541 -0.00242 0.00000 -0.03901 -0.03928 1.76613 A19 2.01159 -0.00285 0.00000 -0.04775 -0.04799 1.96360 A20 1.86049 0.00060 0.00000 0.00887 0.00888 1.86937 A21 2.14980 -0.00013 0.00000 -0.00378 -0.00382 2.14597 A22 1.45236 0.00092 0.00000 0.01245 0.01251 1.46487 A23 1.91862 0.00031 0.00000 0.00269 0.00266 1.92128 A24 1.51245 0.00070 0.00000 0.00767 0.00777 1.52022 A25 0.95111 -0.00129 0.00000 -0.00917 -0.00944 0.94167 A26 1.07692 -0.00169 0.00000 -0.01712 -0.01727 1.05965 A27 0.82635 -0.00127 0.00000 -0.01666 -0.01680 0.80955 A28 0.82404 -0.00143 0.00000 -0.01920 -0.01923 0.80481 A29 1.08083 -0.00167 0.00000 -0.01623 -0.01645 1.06438 A30 1.01678 -0.00195 0.00000 -0.02234 -0.02243 0.99435 A31 2.10408 -0.00080 0.00000 -0.00705 -0.00837 2.09572 A32 2.13459 -0.00028 0.00000 -0.00883 -0.01101 2.12358 A33 2.11408 0.00171 0.00000 0.03643 0.03653 2.15061 A34 2.02655 0.00023 0.00000 -0.00246 -0.00374 2.02281 A35 2.23040 0.00022 0.00000 0.01402 0.01384 2.24424 A36 1.49664 0.00073 0.00000 0.01234 0.01253 1.50917 A37 1.40354 0.00111 0.00000 0.02097 0.02108 1.42463 A38 1.25422 0.00176 0.00000 0.03780 0.03803 1.29225 A39 1.98550 0.00120 0.00000 0.03372 0.03378 2.01928 A40 0.85680 -0.00083 0.00000 -0.00432 -0.00458 0.85222 A41 0.87294 -0.00077 0.00000 -0.00526 -0.00559 0.86735 A42 0.77509 -0.00046 0.00000 -0.00320 -0.00344 0.77164 A43 0.86526 -0.00079 0.00000 -0.00532 -0.00559 0.85967 A44 0.87381 -0.00067 0.00000 -0.00458 -0.00494 0.86887 A45 2.18247 0.00083 0.00000 0.02354 0.02338 2.20585 A46 0.77500 -0.00042 0.00000 -0.00355 -0.00381 0.77119 A47 2.07414 0.00185 0.00000 0.03875 0.03886 2.11300 A48 1.39338 0.00143 0.00000 0.02603 0.02615 1.41953 A49 1.37342 0.00094 0.00000 0.02074 0.02093 1.39435 A50 1.40051 0.00149 0.00000 0.02647 0.02667 1.42717 A51 2.06901 0.00047 0.00000 0.01822 0.01823 2.08724 A52 2.11625 -0.00066 0.00000 -0.00571 -0.00735 2.10890 A53 2.12903 -0.00025 0.00000 -0.00745 -0.00924 2.11979 A54 2.02502 0.00017 0.00000 -0.00217 -0.00338 2.02164 A55 0.95788 -0.00137 0.00000 -0.01021 -0.01047 0.94741 A56 1.09318 -0.00191 0.00000 -0.01966 -0.01981 1.07337 A57 1.79515 -0.00207 0.00000 -0.03218 -0.03234 1.76281 A58 1.83504 0.00064 0.00000 0.00915 0.00909 1.84412 A59 0.83956 -0.00149 0.00000 -0.02086 -0.02083 0.81873 A60 0.82662 -0.00147 0.00000 -0.01812 -0.01828 0.80834 A61 2.11300 0.00001 0.00000 -0.00165 -0.00169 2.11131 A62 1.09476 -0.00182 0.00000 -0.01844 -0.01864 1.07612 A63 1.03771 -0.00219 0.00000 -0.02586 -0.02591 1.01180 A64 2.01219 -0.00261 0.00000 -0.04257 -0.04272 1.96946 A65 1.41514 0.00112 0.00000 0.01570 0.01570 1.43084 A66 1.79391 -0.00250 0.00000 -0.03806 -0.03832 1.75558 A67 1.88404 0.00053 0.00000 0.00666 0.00659 1.89063 A68 2.04684 -0.00330 0.00000 -0.05272 -0.05295 1.99388 A69 1.48040 0.00087 0.00000 0.00932 0.00948 1.48988 A70 2.15443 -0.00122 0.00000 -0.01255 -0.01429 2.14015 A71 2.05852 0.00039 0.00000 0.00159 0.00137 2.05989 A72 2.06190 0.00043 0.00000 0.00261 0.00248 2.06438 A73 0.85375 -0.00089 0.00000 -0.00483 -0.00507 0.84868 A74 0.88411 -0.00110 0.00000 -0.00922 -0.00955 0.87456 A75 2.18105 0.00078 0.00000 0.02501 0.02491 2.20596 A76 0.76790 -0.00037 0.00000 -0.00110 -0.00133 0.76657 A77 2.12202 0.00127 0.00000 0.02845 0.02855 2.15057 A78 1.45065 0.00137 0.00000 0.02448 0.02474 1.47538 A79 1.28996 0.00135 0.00000 0.03199 0.03218 1.32214 A80 1.34541 0.00196 0.00000 0.03527 0.03544 1.38085 A81 2.01853 0.00083 0.00000 0.02926 0.02921 2.04774 A82 2.10628 -0.00068 0.00000 -0.00657 -0.00806 2.09822 A83 2.12736 -0.00022 0.00000 -0.00825 -0.00997 2.11739 A84 2.03290 0.00011 0.00000 -0.00260 -0.00404 2.02886 D1 -3.11174 0.00013 0.00000 0.00424 0.00397 -3.10777 D2 -0.10724 -0.00300 0.00000 -0.06303 -0.06294 -0.17018 D3 -2.19100 -0.00226 0.00000 -0.04888 -0.04872 -2.23972 D4 -1.84699 -0.00255 0.00000 -0.04948 -0.04943 -1.89642 D5 0.20298 0.00511 0.00000 0.10969 0.10913 0.31212 D6 -3.07570 0.00198 0.00000 0.04242 0.04222 -3.03348 D7 1.12372 0.00272 0.00000 0.05656 0.05644 1.18016 D8 1.46773 0.00243 0.00000 0.05597 0.05574 1.52347 D9 -1.43530 0.00308 0.00000 0.06523 0.06510 -1.37020 D10 1.56920 -0.00006 0.00000 -0.00204 -0.00181 1.56739 D11 -0.51456 0.00068 0.00000 0.01211 0.01241 -0.50215 D12 -0.17056 0.00040 0.00000 0.01151 0.01171 -0.15885 D13 2.55086 0.00031 0.00000 0.00481 0.00490 2.55577 D14 3.00008 0.00048 0.00000 0.00798 0.00801 3.00809 D15 2.15436 0.00056 0.00000 0.01394 0.01410 2.16846 D16 -1.96019 0.00035 0.00000 0.00558 0.00554 -1.95465 D17 3.03151 0.00014 0.00000 0.00399 0.00425 3.03575 D18 -2.80246 0.00031 0.00000 0.00715 0.00735 -2.79511 D19 2.63501 0.00040 0.00000 0.01312 0.01344 2.64845 D20 -1.47955 0.00018 0.00000 0.00476 0.00488 -1.47466 D21 2.01801 -0.00030 0.00000 -0.00174 -0.00153 2.01648 D22 2.46723 -0.00013 0.00000 0.00143 0.00157 2.46881 D23 1.62151 -0.00005 0.00000 0.00740 0.00766 1.62918 D24 -2.49304 -0.00026 0.00000 -0.00097 -0.00089 -2.49393 D25 3.12326 -0.00069 0.00000 -0.01170 -0.01142 3.11183 D26 -0.22874 -0.00559 0.00000 -0.11817 -0.11747 -0.34621 D27 1.29358 -0.00241 0.00000 -0.05153 -0.05115 1.24244 D28 0.11904 0.00246 0.00000 0.05574 0.05567 0.17471 D29 3.05023 -0.00244 0.00000 -0.05073 -0.05037 2.99986 D30 -1.71064 0.00074 0.00000 0.01591 0.01595 -1.69469 D31 2.16959 0.00171 0.00000 0.03983 0.03986 2.20945 D32 -1.18240 -0.00319 0.00000 -0.06663 -0.06619 -1.24859 D33 0.33992 -0.00001 0.00000 0.00000 0.00013 0.34005 D34 1.79489 0.00218 0.00000 0.04452 0.04428 1.83916 D35 -1.55711 -0.00273 0.00000 -0.06195 -0.06177 -1.61887 D36 -0.03479 0.00046 0.00000 0.00469 0.00455 -0.03023 D37 2.63939 0.00043 0.00000 0.01445 0.01457 2.65396 D38 1.60473 0.00030 0.00000 0.01465 0.01482 1.61955 D39 2.14580 0.00068 0.00000 0.01699 0.01720 2.16300 D40 -1.45610 -0.00003 0.00000 0.00094 0.00096 -1.45514 D41 -2.49075 -0.00015 0.00000 0.00114 0.00120 -2.48954 D42 -1.94968 0.00022 0.00000 0.00348 0.00358 -1.94610 D43 3.03012 0.00017 0.00000 0.00479 0.00499 3.03511 D44 1.99547 0.00005 0.00000 0.00500 0.00524 2.00070 D45 2.53654 0.00042 0.00000 0.00733 0.00761 2.54415 D46 -2.79525 0.00022 0.00000 0.00456 0.00474 -2.79050 D47 2.45329 0.00010 0.00000 0.00477 0.00499 2.45828 D48 2.99436 0.00047 0.00000 0.00710 0.00737 3.00173 D49 -2.39757 -0.00058 0.00000 -0.00622 -0.00615 -2.40372 D50 2.41702 0.00045 0.00000 0.00265 0.00264 2.41965 D51 -3.06792 -0.00021 0.00000 -0.00518 -0.00522 -3.07314 D52 -1.74450 -0.00073 0.00000 -0.00219 -0.00210 -1.74660 D53 3.07008 0.00031 0.00000 0.00668 0.00669 3.07677 D54 -2.41486 -0.00035 0.00000 -0.00115 -0.00117 -2.41603 D55 3.09022 0.00016 0.00000 0.00399 0.00399 3.09421 D56 1.62162 0.00120 0.00000 0.01286 0.01278 1.63440 D57 2.41987 0.00054 0.00000 0.00503 0.00492 2.42479 D58 0.92845 -0.00102 0.00000 -0.01786 -0.01744 0.91101 D59 -2.66527 -0.00056 0.00000 -0.01439 -0.01462 -2.67989 D60 -1.64058 -0.00012 0.00000 -0.00904 -0.00926 -1.64984 D61 -2.02799 -0.00085 0.00000 -0.01991 -0.02002 -2.04801 D62 1.43481 -0.00010 0.00000 -0.00327 -0.00338 1.43143 D63 2.45950 0.00034 0.00000 0.00208 0.00198 2.46148 D64 2.07209 -0.00039 0.00000 -0.00878 -0.00878 2.06331 D65 3.12045 0.00008 0.00000 0.00350 0.00338 3.12383 D66 -2.13804 0.00052 0.00000 0.00885 0.00874 -2.12930 D67 -2.52546 -0.00020 0.00000 -0.00202 -0.00202 -2.52748 D68 2.66314 -0.00011 0.00000 0.00135 0.00120 2.66434 D69 -2.59536 0.00033 0.00000 0.00670 0.00656 -2.58880 D70 -2.98277 -0.00039 0.00000 -0.00417 -0.00420 -2.98697 D71 2.02453 0.00149 0.00000 0.01856 0.01840 2.04293 D72 -2.51278 -0.00040 0.00000 -0.00701 -0.00713 -2.51991 D73 -2.97876 -0.00044 0.00000 -0.00621 -0.00638 -2.98514 D74 -2.00382 -0.00117 0.00000 -0.02740 -0.02749 -2.03131 D75 2.09156 -0.00050 0.00000 -0.01139 -0.01141 2.08016 D76 3.12028 0.00013 0.00000 0.00377 0.00361 3.12389 D77 2.65430 0.00009 0.00000 0.00457 0.00437 2.65867 D78 -2.65394 -0.00064 0.00000 -0.01662 -0.01675 -2.67069 D79 1.44144 0.00003 0.00000 -0.00061 -0.00066 1.44078 D80 -2.12375 0.00027 0.00000 0.00398 0.00378 -2.11997 D81 -2.58973 0.00023 0.00000 0.00478 0.00453 -2.58520 D82 -1.61480 -0.00050 0.00000 -0.01641 -0.01658 -1.63137 D83 2.48059 0.00017 0.00000 -0.00040 -0.00049 2.48009 D84 1.92660 0.00158 0.00000 0.02312 0.02312 1.94972 D85 1.04723 -0.00155 0.00000 -0.03178 -0.03127 1.01596 D86 -0.51673 0.00058 0.00000 0.01018 0.01026 -0.50646 D87 -0.17751 0.00033 0.00000 0.01148 0.01141 -0.16610 D88 -1.44797 0.00293 0.00000 0.06175 0.06148 -1.38649 D89 1.55249 -0.00036 0.00000 -0.00826 -0.00811 1.54438 D90 -2.18619 -0.00213 0.00000 -0.04644 -0.04638 -2.23257 D91 -1.84697 -0.00238 0.00000 -0.04514 -0.04524 -1.89221 D92 -3.11743 0.00021 0.00000 0.00513 0.00484 -3.11259 D93 -0.11697 -0.00307 0.00000 -0.06489 -0.06476 -0.18173 D94 1.13411 0.00292 0.00000 0.05914 0.05887 1.19298 D95 1.47333 0.00267 0.00000 0.06044 0.06002 1.53334 D96 0.20286 0.00527 0.00000 0.11071 0.11009 0.31296 D97 -3.07986 0.00198 0.00000 0.04070 0.04050 -3.03937 D98 0.35547 -0.00019 0.00000 -0.00149 -0.00163 0.35385 D99 2.12882 0.00213 0.00000 0.04828 0.04813 2.17695 D100 -1.21465 -0.00264 0.00000 -0.05660 -0.05640 -1.27105 D101 -0.02613 0.00038 0.00000 0.00516 0.00475 -0.02138 D102 1.74721 0.00270 0.00000 0.05492 0.05451 1.80172 D103 -1.59625 -0.00207 0.00000 -0.04996 -0.05003 -1.64628 D104 1.34500 -0.00305 0.00000 -0.06190 -0.06158 1.28342 D105 3.11834 -0.00073 0.00000 -0.01214 -0.01182 3.10652 D106 -0.22513 -0.00550 0.00000 -0.11701 -0.11636 -0.34148 D107 -1.65520 0.00025 0.00000 0.00833 0.00828 -1.64693 D108 0.11814 0.00256 0.00000 0.05809 0.05804 0.17617 D109 3.05786 -0.00221 0.00000 -0.04679 -0.04650 3.01135 Item Value Threshold Converged? Maximum Force 0.006775 0.000450 NO RMS Force 0.001627 0.000300 NO Maximum Displacement 0.074584 0.001800 NO RMS Displacement 0.012629 0.001200 NO Predicted change in Energy=-9.790830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751315 0.188811 -2.412197 2 6 0 1.921928 -0.535113 -2.396700 3 1 0 -0.169582 -0.258641 -2.732788 4 1 0 0.758532 1.258747 -2.354053 5 6 0 3.115231 -0.005416 -1.954652 6 1 0 1.863482 -1.596625 -2.559396 7 1 0 3.999605 -0.614410 -1.934010 8 1 0 3.274047 1.051896 -1.897317 9 6 0 0.316801 0.032743 -0.353688 10 6 0 1.482224 0.632742 0.064439 11 1 0 -0.601410 0.586977 -0.400153 12 1 0 0.221130 -1.034223 -0.396913 13 6 0 2.686991 -0.033798 0.106470 14 1 0 1.487306 1.702393 0.178405 15 1 0 3.578749 0.480929 0.408671 16 1 0 2.731097 -1.103304 0.117072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376459 0.000000 3 H 1.072867 2.136307 0.000000 4 H 1.071540 2.138514 1.818600 0.000000 5 C 2.415609 1.378389 3.385205 2.704008 0.000000 6 H 2.108640 1.075497 2.440003 3.068588 2.112945 7 H 3.380120 2.130049 4.259899 3.766923 1.073972 8 H 2.715546 2.143876 3.778108 2.564997 1.070710 9 C 2.109648 2.659472 2.445729 2.387399 3.224244 10 C 2.620120 2.759427 3.368607 2.600907 2.674077 11 H 2.456974 3.407716 2.518479 2.473549 4.071955 12 H 2.416253 2.672260 2.492087 3.062175 3.443953 13 C 3.184349 2.665051 4.033851 3.382869 2.105330 14 H 3.089309 3.438967 3.881492 2.672317 3.180673 15 H 4.004623 3.412844 4.946283 4.023837 2.456964 16 H 3.462123 2.701230 4.153203 3.946740 2.375911 6 7 8 9 10 6 H 0.000000 7 H 2.432874 0.000000 8 H 3.072898 1.817789 0.000000 9 C 3.148366 4.059467 3.488089 0.000000 10 C 3.464094 3.447666 2.689760 1.375878 0.000000 11 H 3.937785 4.996538 4.180529 1.073521 2.135292 12 H 2.773076 4.100706 3.990415 1.072119 2.140556 13 C 3.198036 2.494719 2.353408 2.415362 1.377500 14 H 4.303554 4.017651 2.814998 2.107352 1.075716 15 H 4.008465 2.620123 2.395084 3.379699 2.130014 16 H 2.856502 2.460705 2.999574 2.709436 2.139231 11 12 13 14 15 11 H 0.000000 12 H 1.817931 0.000000 13 C 3.384614 2.708268 0.000000 14 H 2.437543 3.069733 2.111582 0.000000 15 H 4.259011 3.770711 1.073080 2.432926 0.000000 16 H 3.772291 2.562984 1.070467 3.069644 1.820258 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 0.472828 -1.484979 -0.300011 2 6 0 1.247010 -0.520157 0.303646 3 1 0 0.333806 -2.445835 0.156577 4 1 0 0.199095 -1.411870 -1.333414 5 6 0 1.416260 0.737794 -0.233819 6 1 0 1.576456 -0.692929 1.312758 7 1 0 2.007225 1.469521 0.284595 8 1 0 1.227619 0.936996 -1.268784 9 6 0 -1.404094 -0.730923 0.299304 10 6 0 -1.245523 0.492953 -0.308989 11 1 0 -1.980484 -1.506883 -0.167715 12 1 0 -1.190827 -0.869868 1.340770 13 6 0 -0.486889 1.502748 0.240825 14 1 0 -1.565803 0.594721 -1.330865 15 1 0 -0.363077 2.431392 -0.282429 16 1 0 -0.241564 1.510137 1.282775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5481794 4.0644198 2.4925747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2846075502 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) = -231.608281268 A.U. after 14 cycles Convg = 0.4615D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004966948 -0.005974175 0.018078960 2 6 0.005439613 0.002209373 -0.029366188 3 1 0.001129147 0.000834488 -0.006408987 4 1 0.001766875 0.000241244 -0.009836961 5 6 -0.005108811 -0.003299273 0.017563622 6 1 0.000386761 -0.000049146 -0.000290809 7 1 0.000927919 0.001380731 -0.003063450 8 1 0.001363961 0.000796352 -0.011057652 9 6 0.004474415 0.005233962 -0.018836015 10 6 -0.004918159 -0.001494134 0.031486612 11 1 -0.000816070 -0.000678721 0.005287056 12 1 -0.000996198 0.000135859 0.008291887 13 6 0.003815308 0.002951072 -0.017877494 14 1 0.000024650 -0.000049230 0.000810461 15 1 -0.000470419 -0.001520928 0.005353439 16 1 -0.002052045 -0.000717476 0.009865519 ------------------------------------------------------------------- Cartesian Forces: Max 0.031486612 RMS 0.009020034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004400388 RMS 0.001154579 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 --- -0.01872 0.00837 0.01449 0.01900 0.01952 Eigenvalues --- 0.02649 0.03023 0.03478 0.03896 0.03991 Eigenvalues --- 0.04127 0.04281 0.04685 0.04828 0.04877 Eigenvalues --- 0.05239 0.05348 0.05788 0.06013 0.06315 Eigenvalues --- 0.06369 0.06468 0.07002 0.08228 0.09220 Eigenvalues --- 0.09628 0.09958 0.10840 0.25282 0.25857 Eigenvalues --- 0.26402 0.26856 0.28027 0.28543 0.28785 Eigenvalues --- 0.29231 0.31883 0.32422 0.32558 0.32853 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R24 R15 1 0.32296 -0.30111 0.23814 -0.23408 0.23019 R22 R7 R16 R23 R26 1 -0.21625 0.18337 0.17572 -0.15668 -0.15437 RFO step: Lambda0=3.984519053D-07 Lambda=-1.18757548D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.01256736 RMS(Int)= 0.00067477 Iteration 2 RMS(Cart)= 0.00035524 RMS(Int)= 0.00052464 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00052464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60113 -0.00012 0.00000 0.00652 0.00655 2.60768 R2 2.02743 -0.00015 0.00000 0.00167 0.00197 2.02940 R3 2.02492 -0.00034 0.00000 0.00036 0.00051 2.02543 R4 3.98666 -0.00115 0.00000 -0.05547 -0.05584 3.93082 R5 4.95131 0.00209 0.00000 0.04499 0.04465 4.99596 R6 4.64301 0.00074 0.00000 0.00259 0.00206 4.64507 R7 4.56606 -0.00002 0.00000 -0.00904 -0.00906 4.55700 R8 2.60478 -0.00016 0.00000 0.00606 0.00627 2.61105 R9 2.03239 0.00007 0.00000 -0.00013 -0.00013 2.03226 R10 5.02567 0.00093 0.00000 0.01422 0.01382 5.03950 R11 5.21456 0.00440 0.00000 0.10477 0.10493 5.31949 R12 5.04984 0.00171 0.00000 0.05468 0.05552 5.10536 R13 5.03622 0.00168 0.00000 0.03356 0.03312 5.06933 R14 5.10459 0.00289 0.00000 0.08451 0.08515 5.18974 R15 4.62176 0.00144 0.00000 0.02129 0.02082 4.64258 R16 4.51153 0.00038 0.00000 0.00241 0.00209 4.51362 R17 4.91500 0.00326 0.00000 0.09689 0.09756 5.01257 R18 2.02951 -0.00006 0.00000 0.00123 0.00146 2.03098 R19 2.02335 -0.00054 0.00000 0.00056 0.00091 2.02426 R20 5.05327 0.00101 0.00000 0.01539 0.01482 5.06810 R21 3.97850 -0.00106 0.00000 -0.05179 -0.05220 3.92630 R22 4.64299 0.00103 0.00000 0.01099 0.01061 4.65360 R23 4.48982 0.00081 0.00000 0.01497 0.01477 4.50459 R24 4.71434 0.00004 0.00000 -0.01551 -0.01590 4.69844 R25 5.08291 0.00236 0.00000 0.07174 0.07272 5.15563 R26 4.44730 0.00109 0.00000 0.02381 0.02374 4.47103 R27 2.60003 -0.00015 0.00000 0.00623 0.00673 2.60677 R28 2.02866 -0.00019 0.00000 0.00121 0.00149 2.03015 R29 2.02601 -0.00038 0.00000 0.00000 0.00019 2.02620 R30 2.60310 -0.00005 0.00000 0.00656 0.00653 2.60962 R31 2.03281 0.00004 0.00000 -0.00019 -0.00019 2.03262 R32 2.02783 -0.00010 0.00000 0.00184 0.00209 2.02992 R33 2.02289 -0.00028 0.00000 0.00096 0.00118 2.02407 A1 2.11064 -0.00039 0.00000 -0.00780 -0.00956 2.10108 A2 2.11625 -0.00064 0.00000 -0.01323 -0.01515 2.10110 A3 2.14628 0.00080 0.00000 0.02687 0.02696 2.17324 A4 2.02465 0.00015 0.00000 -0.00512 -0.00697 2.01768 A5 2.20503 0.00108 0.00000 0.03390 0.03383 2.23886 A6 1.40982 0.00141 0.00000 0.03669 0.03697 1.44678 A7 1.42001 0.00161 0.00000 0.03935 0.03959 1.45960 A8 1.36685 0.00107 0.00000 0.02925 0.02960 1.39645 A9 2.05063 0.00080 0.00000 0.02957 0.02966 2.08029 A10 0.86592 -0.00047 0.00000 -0.00565 -0.00592 0.86000 A11 0.87447 -0.00052 0.00000 -0.00690 -0.00730 0.86716 A12 0.76440 -0.00013 0.00000 -0.00036 -0.00062 0.76379 A13 2.13857 -0.00068 0.00000 -0.01396 -0.01552 2.12305 A14 2.06142 0.00015 0.00000 0.00135 0.00125 2.06267 A15 1.72722 -0.00102 0.00000 -0.02496 -0.02523 1.70199 A16 1.95612 -0.00158 0.00000 -0.03911 -0.03938 1.91674 A17 2.06559 0.00017 0.00000 0.00151 0.00141 2.06700 A18 1.76613 -0.00144 0.00000 -0.03607 -0.03637 1.72976 A19 1.96360 -0.00187 0.00000 -0.04550 -0.04582 1.91779 A20 1.86937 0.00043 0.00000 0.01026 0.01029 1.87966 A21 2.14597 -0.00001 0.00000 -0.00183 -0.00190 2.14407 A22 1.46487 0.00063 0.00000 0.01347 0.01360 1.47847 A23 1.92128 0.00021 0.00000 0.00354 0.00353 1.92480 A24 1.52022 0.00044 0.00000 0.00794 0.00812 1.52834 A25 0.94167 -0.00050 0.00000 -0.00634 -0.00666 0.93501 A26 1.05965 -0.00087 0.00000 -0.01474 -0.01498 1.04467 A27 0.80955 -0.00079 0.00000 -0.01584 -0.01607 0.79348 A28 0.80481 -0.00082 0.00000 -0.01757 -0.01772 0.78708 A29 1.06438 -0.00089 0.00000 -0.01455 -0.01484 1.04953 A30 0.99435 -0.00118 0.00000 -0.02149 -0.02164 0.97271 A31 2.09572 -0.00040 0.00000 -0.00716 -0.00852 2.08719 A32 2.12358 -0.00077 0.00000 -0.01600 -0.01827 2.10531 A33 2.15061 0.00115 0.00000 0.03456 0.03468 2.18528 A34 2.02281 0.00019 0.00000 -0.00546 -0.00694 2.01587 A35 2.24424 0.00042 0.00000 0.01604 0.01583 2.26007 A36 1.50917 0.00047 0.00000 0.01181 0.01205 1.52121 A37 1.42463 0.00092 0.00000 0.02319 0.02331 1.44794 A38 1.29225 0.00159 0.00000 0.04323 0.04359 1.33584 A39 2.01928 0.00120 0.00000 0.03827 0.03843 2.05770 A40 0.85222 -0.00031 0.00000 -0.00277 -0.00305 0.84917 A41 0.86735 -0.00041 0.00000 -0.00503 -0.00541 0.86194 A42 0.77164 -0.00023 0.00000 -0.00338 -0.00365 0.76799 A43 0.85967 -0.00037 0.00000 -0.00358 -0.00389 0.85578 A44 0.86887 -0.00040 0.00000 -0.00391 -0.00433 0.86455 A45 2.20585 0.00087 0.00000 0.02762 0.02748 2.23333 A46 0.77119 -0.00023 0.00000 -0.00312 -0.00344 0.76776 A47 2.11300 0.00127 0.00000 0.03898 0.03908 2.15209 A48 1.41953 0.00109 0.00000 0.02813 0.02831 1.44784 A49 1.39435 0.00095 0.00000 0.02529 0.02562 1.41997 A50 1.42717 0.00124 0.00000 0.02967 0.02993 1.45710 A51 2.08724 0.00057 0.00000 0.02278 0.02290 2.11014 A52 2.10890 -0.00042 0.00000 -0.00764 -0.00949 2.09941 A53 2.11979 -0.00068 0.00000 -0.01424 -0.01622 2.10357 A54 2.02164 0.00020 0.00000 -0.00440 -0.00596 2.01568 A55 0.94741 -0.00056 0.00000 -0.00752 -0.00782 0.93959 A56 1.07337 -0.00105 0.00000 -0.01782 -0.01805 1.05532 A57 1.76281 -0.00124 0.00000 -0.03057 -0.03074 1.73207 A58 1.84412 0.00050 0.00000 0.01154 0.01148 1.85560 A59 0.81873 -0.00091 0.00000 -0.01924 -0.01934 0.79939 A60 0.80834 -0.00088 0.00000 -0.01734 -0.01759 0.79075 A61 2.11131 0.00014 0.00000 0.00142 0.00134 2.11265 A62 1.07612 -0.00098 0.00000 -0.01678 -0.01706 1.05907 A63 1.01180 -0.00136 0.00000 -0.02538 -0.02550 0.98630 A64 1.96946 -0.00173 0.00000 -0.04169 -0.04193 1.92754 A65 1.43084 0.00080 0.00000 0.01746 0.01752 1.44836 A66 1.75558 -0.00147 0.00000 -0.03639 -0.03668 1.71890 A67 1.89063 0.00040 0.00000 0.00800 0.00794 1.89857 A68 1.99388 -0.00214 0.00000 -0.05220 -0.05252 1.94136 A69 1.48988 0.00061 0.00000 0.01055 0.01079 1.50067 A70 2.14015 -0.00071 0.00000 -0.01438 -0.01609 2.12406 A71 2.05989 0.00014 0.00000 0.00091 0.00078 2.06067 A72 2.06438 0.00017 0.00000 0.00153 0.00145 2.06583 A73 0.84868 -0.00033 0.00000 -0.00279 -0.00304 0.84565 A74 0.87456 -0.00063 0.00000 -0.00872 -0.00913 0.86544 A75 2.20596 0.00086 0.00000 0.02785 0.02775 2.23371 A76 0.76657 -0.00015 0.00000 -0.00114 -0.00140 0.76517 A77 2.15057 0.00092 0.00000 0.02858 0.02870 2.17928 A78 1.47538 0.00094 0.00000 0.02417 0.02448 1.49986 A79 1.32214 0.00127 0.00000 0.03658 0.03686 1.35900 A80 1.38085 0.00156 0.00000 0.03803 0.03824 1.41909 A81 2.04774 0.00091 0.00000 0.03302 0.03301 2.08075 A82 2.09822 -0.00036 0.00000 -0.00736 -0.00897 2.08925 A83 2.11739 -0.00063 0.00000 -0.01398 -0.01585 2.10154 A84 2.02886 0.00005 0.00000 -0.00658 -0.00826 2.02060 D1 -3.10777 -0.00010 0.00000 -0.00134 -0.00155 -3.10931 D2 -0.17018 -0.00218 0.00000 -0.06464 -0.06445 -0.23463 D3 -2.23972 -0.00180 0.00000 -0.05230 -0.05204 -2.29176 D4 -1.89642 -0.00184 0.00000 -0.05149 -0.05143 -1.94784 D5 0.31212 0.00368 0.00000 0.11204 0.11128 0.42340 D6 -3.03348 0.00160 0.00000 0.04874 0.04838 -2.98510 D7 1.18016 0.00198 0.00000 0.06108 0.06079 1.24095 D8 1.52347 0.00194 0.00000 0.06189 0.06140 1.58487 D9 -1.37020 0.00213 0.00000 0.06303 0.06294 -1.30726 D10 1.56739 0.00005 0.00000 -0.00026 0.00003 1.56742 D11 -0.50215 0.00043 0.00000 0.01208 0.01244 -0.48971 D12 -0.15885 0.00039 0.00000 0.01288 0.01306 -0.14579 D13 2.55577 0.00022 0.00000 0.00547 0.00555 2.56132 D14 3.00809 0.00033 0.00000 0.00864 0.00859 3.01668 D15 2.16846 0.00048 0.00000 0.01425 0.01443 2.18289 D16 -1.95465 0.00030 0.00000 0.00654 0.00648 -1.94817 D17 3.03575 0.00009 0.00000 0.00469 0.00497 3.04073 D18 -2.79511 0.00020 0.00000 0.00786 0.00801 -2.78710 D19 2.64845 0.00034 0.00000 0.01346 0.01385 2.66230 D20 -1.47466 0.00017 0.00000 0.00576 0.00590 -1.46876 D21 2.01648 -0.00020 0.00000 -0.00074 -0.00048 2.01601 D22 2.46881 -0.00009 0.00000 0.00242 0.00256 2.47137 D23 1.62918 0.00006 0.00000 0.00803 0.00840 1.63758 D24 -2.49393 -0.00012 0.00000 0.00032 0.00045 -2.49348 D25 3.11183 -0.00033 0.00000 -0.00972 -0.00943 3.10241 D26 -0.34621 -0.00395 0.00000 -0.11793 -0.11695 -0.46315 D27 1.24244 -0.00159 0.00000 -0.04847 -0.04807 1.19437 D28 0.17471 0.00176 0.00000 0.05375 0.05365 0.22836 D29 2.99986 -0.00187 0.00000 -0.05446 -0.05387 2.94599 D30 -1.69469 0.00049 0.00000 0.01500 0.01501 -1.67968 D31 2.20945 0.00137 0.00000 0.04186 0.04182 2.25127 D32 -1.24859 -0.00226 0.00000 -0.06635 -0.06570 -1.31429 D33 0.34005 0.00010 0.00000 0.00311 0.00318 0.34323 D34 1.83916 0.00153 0.00000 0.04457 0.04438 1.88354 D35 -1.61887 -0.00209 0.00000 -0.06364 -0.06314 -1.68202 D36 -0.03023 0.00027 0.00000 0.00582 0.00574 -0.02449 D37 2.65396 0.00035 0.00000 0.01376 0.01395 2.66791 D38 1.61955 0.00029 0.00000 0.01449 0.01477 1.63432 D39 2.16300 0.00056 0.00000 0.01698 0.01724 2.18024 D40 -1.45514 0.00000 0.00000 0.00172 0.00175 -1.45339 D41 -2.48954 -0.00005 0.00000 0.00246 0.00257 -2.48698 D42 -1.94610 0.00021 0.00000 0.00494 0.00504 -1.94105 D43 3.03511 0.00011 0.00000 0.00521 0.00539 3.04050 D44 2.00070 0.00006 0.00000 0.00595 0.00621 2.00692 D45 2.54415 0.00032 0.00000 0.00843 0.00869 2.55284 D46 -2.79050 0.00013 0.00000 0.00527 0.00540 -2.78510 D47 2.45828 0.00008 0.00000 0.00600 0.00622 2.46450 D48 3.00173 0.00034 0.00000 0.00849 0.00869 3.01042 D49 -2.40372 -0.00039 0.00000 -0.00643 -0.00638 -2.41010 D50 2.41965 0.00030 0.00000 0.00360 0.00354 2.42320 D51 -3.07314 -0.00017 0.00000 -0.00635 -0.00639 -3.07953 D52 -1.74660 -0.00046 0.00000 -0.00233 -0.00222 -1.74883 D53 3.07677 0.00023 0.00000 0.00770 0.00770 3.08447 D54 -2.41603 -0.00024 0.00000 -0.00224 -0.00223 -2.41826 D55 3.09421 0.00010 0.00000 0.00437 0.00435 3.09857 D56 1.63440 0.00078 0.00000 0.01440 0.01428 1.64868 D57 2.42479 0.00031 0.00000 0.00446 0.00435 2.42913 D58 0.91101 -0.00088 0.00000 -0.01993 -0.01953 0.89148 D59 -2.67989 -0.00039 0.00000 -0.01393 -0.01418 -2.69407 D60 -1.64984 -0.00013 0.00000 -0.00970 -0.00999 -1.65982 D61 -2.04801 -0.00072 0.00000 -0.02289 -0.02299 -2.07100 D62 1.43143 -0.00009 0.00000 -0.00330 -0.00343 1.42800 D63 2.46148 0.00018 0.00000 0.00093 0.00077 2.46225 D64 2.06331 -0.00042 0.00000 -0.01226 -0.01224 2.05107 D65 3.12383 0.00018 0.00000 0.00550 0.00535 3.12918 D66 -2.12930 0.00044 0.00000 0.00973 0.00955 -2.11976 D67 -2.52748 -0.00016 0.00000 -0.00346 -0.00346 -2.53094 D68 2.66434 0.00006 0.00000 0.00298 0.00284 2.66718 D69 -2.58880 0.00033 0.00000 0.00721 0.00704 -2.58176 D70 -2.98697 -0.00027 0.00000 -0.00598 -0.00597 -2.99294 D71 2.04293 0.00104 0.00000 0.01761 0.01750 2.06043 D72 -2.51991 -0.00030 0.00000 -0.00842 -0.00852 -2.52844 D73 -2.98514 -0.00033 0.00000 -0.00832 -0.00841 -2.99354 D74 -2.03131 -0.00095 0.00000 -0.03014 -0.03024 -2.06155 D75 2.08016 -0.00052 0.00000 -0.01554 -0.01553 2.06463 D76 3.12389 0.00021 0.00000 0.00568 0.00549 3.12938 D77 2.65867 0.00019 0.00000 0.00578 0.00560 2.66427 D78 -2.67069 -0.00044 0.00000 -0.01604 -0.01623 -2.68692 D79 1.44078 0.00000 0.00000 -0.00144 -0.00152 1.43926 D80 -2.11997 0.00025 0.00000 0.00482 0.00457 -2.11541 D81 -2.58520 0.00023 0.00000 0.00492 0.00469 -2.58052 D82 -1.63137 -0.00040 0.00000 -0.01691 -0.01715 -1.64852 D83 2.48009 0.00003 0.00000 -0.00230 -0.00244 2.47766 D84 1.94972 0.00113 0.00000 0.02320 0.02322 1.97294 D85 1.01596 -0.00134 0.00000 -0.03411 -0.03362 0.98234 D86 -0.50646 0.00036 0.00000 0.01040 0.01058 -0.49589 D87 -0.16610 0.00035 0.00000 0.01303 0.01296 -0.15315 D88 -1.38649 0.00206 0.00000 0.06126 0.06101 -1.32548 D89 1.54438 -0.00010 0.00000 -0.00466 -0.00444 1.53993 D90 -2.23257 -0.00172 0.00000 -0.04972 -0.04956 -2.28213 D91 -1.89221 -0.00173 0.00000 -0.04709 -0.04718 -1.93939 D92 -3.11259 -0.00001 0.00000 0.00114 0.00087 -3.11172 D93 -0.18173 -0.00218 0.00000 -0.06478 -0.06458 -0.24631 D94 1.19298 0.00206 0.00000 0.06206 0.06158 1.25456 D95 1.53334 0.00205 0.00000 0.06469 0.06396 1.59731 D96 0.31296 0.00376 0.00000 0.11291 0.11202 0.42497 D97 -3.03937 0.00160 0.00000 0.04699 0.04656 -2.99280 D98 0.35385 -0.00003 0.00000 0.00087 0.00067 0.35452 D99 2.17695 0.00171 0.00000 0.05117 0.05096 2.22791 D100 -1.27105 -0.00191 0.00000 -0.05761 -0.05727 -1.32832 D101 -0.02138 0.00021 0.00000 0.00544 0.00510 -0.01628 D102 1.80172 0.00195 0.00000 0.05574 0.05538 1.85711 D103 -1.64628 -0.00167 0.00000 -0.05304 -0.05285 -1.69913 D104 1.28342 -0.00205 0.00000 -0.05932 -0.05898 1.22444 D105 3.10652 -0.00031 0.00000 -0.00901 -0.00869 3.09783 D106 -0.34148 -0.00393 0.00000 -0.11780 -0.11692 -0.45841 D107 -1.64693 0.00012 0.00000 0.00684 0.00675 -1.64018 D108 0.17617 0.00186 0.00000 0.05715 0.05703 0.23321 D109 3.01135 -0.00176 0.00000 -0.05164 -0.05120 2.96015 Item Value Threshold Converged? Maximum Force 0.004400 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.074871 0.001800 NO RMS Displacement 0.012696 0.001200 NO Predicted change in Energy=-6.808442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745822 0.178803 -2.402352 2 6 0 1.924382 -0.538636 -2.424068 3 1 0 -0.166143 -0.263862 -2.756824 4 1 0 0.763697 1.250291 -2.383118 5 6 0 3.104819 -0.008337 -1.939854 6 1 0 1.870075 -1.599700 -2.590609 7 1 0 3.995838 -0.609306 -1.939621 8 1 0 3.263069 1.051044 -1.928717 9 6 0 0.326521 0.042278 -0.369530 10 6 0 1.481552 0.636038 0.095456 11 1 0 -0.596650 0.591505 -0.385043 12 1 0 0.228443 -1.025410 -0.378168 13 6 0 2.690783 -0.030890 0.096058 14 1 0 1.487304 1.704630 0.218025 15 1 0 3.577953 0.475784 0.427857 16 1 0 2.719981 -1.100525 0.143696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379925 0.000000 3 H 1.073910 2.134601 0.000000 4 H 1.071809 2.132868 1.815741 0.000000 5 C 2.411181 1.381706 3.381113 2.694714 0.000000 6 H 2.112453 1.075426 2.440958 3.064241 2.116722 7 H 3.376069 2.128524 4.255495 3.755200 1.074746 8 H 2.705857 2.136478 3.764868 2.548145 1.071193 9 C 2.080101 2.666787 2.456749 2.388504 3.191774 10 C 2.643748 2.814952 3.414706 2.652536 2.681921 11 H 2.458066 3.433722 2.557798 2.505363 4.059325 12 H 2.411459 2.701642 2.528568 3.079795 3.427367 13 C 3.173152 2.682575 4.044161 3.391371 2.077708 14 H 3.121589 3.493413 3.931739 2.737878 3.194848 15 H 4.014878 3.449177 4.970667 4.052343 2.462577 16 H 3.466460 2.746290 4.176450 3.967136 2.383727 6 7 8 9 10 6 H 0.000000 7 H 2.433831 0.000000 8 H 3.066753 1.814892 0.000000 9 C 3.164150 4.043963 3.474476 0.000000 10 C 3.516307 3.466130 2.728243 1.379441 0.000000 11 H 3.968707 4.994959 4.182289 1.074307 2.133492 12 H 2.814190 4.099335 3.990592 1.072219 2.134247 13 C 3.217593 2.486307 2.365968 2.410779 1.380954 14 H 4.353566 4.037633 2.861646 2.110936 1.075614 15 H 4.041735 2.637613 2.446124 3.375731 2.128631 16 H 2.906534 2.491851 3.036296 2.701490 2.133467 11 12 13 14 15 11 H 0.000000 12 H 1.815279 0.000000 13 C 3.380244 2.697606 0.000000 14 H 2.438362 3.064849 2.115483 0.000000 15 H 4.254587 3.757989 1.074188 2.434113 0.000000 16 H 3.760661 2.546713 1.071093 3.064949 1.817034 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 0.832420 -1.312987 -0.292522 2 6 0 1.368353 -0.184106 0.292796 3 1 0 0.983922 -2.279039 0.151408 4 1 0 0.581529 -1.316266 -1.334548 5 6 0 1.158215 1.075390 -0.235051 6 1 0 1.742454 -0.262075 1.298038 7 1 0 1.560994 1.935537 0.267936 8 1 0 0.959943 1.203032 -1.279968 9 6 0 -1.148139 -1.066725 0.293619 10 6 0 -1.362254 0.161050 -0.297634 11 1 0 -1.534955 -1.960921 -0.159065 12 1 0 -0.932152 -1.136290 1.341552 13 6 0 -0.848981 1.324824 0.240152 14 1 0 -1.711945 0.178911 -1.314661 15 1 0 -1.001206 2.258636 -0.268477 16 1 0 -0.646264 1.393793 1.289623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5723801 4.0363015 2.4818477 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0297186222 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) = -231.615029457 A.U. after 14 cycles Convg = 0.7083D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003491622 -0.004108149 0.011691443 2 6 0.003144275 0.001694652 -0.016300704 3 1 0.000720129 0.000854234 -0.003860426 4 1 0.000705306 0.000296263 -0.006700405 5 6 -0.002882406 -0.002233042 0.011128103 6 1 0.000351247 -0.000083076 -0.000376808 7 1 0.000767675 0.001426211 -0.001753088 8 1 0.001361965 0.000635335 -0.007083874 9 6 0.002296394 0.003903748 -0.012052576 10 6 -0.002914409 -0.001366347 0.017618502 11 1 -0.000576290 -0.000810651 0.003336907 12 1 -0.001156273 -0.000027816 0.005319615 13 6 0.002688423 0.002096520 -0.011638266 14 1 0.000050110 -0.000014592 0.001002090 15 1 -0.000176463 -0.001599672 0.003259204 16 1 -0.000888062 -0.000663617 0.006410281 ------------------------------------------------------------------- Cartesian Forces: Max 0.017618502 RMS 0.005464510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002365770 RMS 0.000710351 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01801 0.00879 0.01436 0.01851 0.01932 Eigenvalues --- 0.02547 0.02915 0.03427 0.03867 0.04041 Eigenvalues --- 0.04111 0.04324 0.04641 0.04724 0.04862 Eigenvalues --- 0.05372 0.05410 0.05809 0.06010 0.06315 Eigenvalues --- 0.06515 0.06627 0.07106 0.08335 0.09332 Eigenvalues --- 0.09725 0.09925 0.10994 0.25246 0.25747 Eigenvalues --- 0.26250 0.26673 0.27720 0.28355 0.28521 Eigenvalues --- 0.28956 0.31742 0.32346 0.32613 0.32895 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R24 R15 1 0.32449 -0.30279 0.24072 -0.23646 0.23247 R22 R7 R16 R23 R26 1 -0.21826 0.18533 0.17792 -0.15772 -0.15572 RFO step: Lambda0=3.636848276D-07 Lambda=-5.93960251D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.01245572 RMS(Int)= 0.00074173 Iteration 2 RMS(Cart)= 0.00038306 RMS(Int)= 0.00057430 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00057430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60768 0.00039 0.00000 0.00925 0.00927 2.61695 R2 2.02940 -0.00005 0.00000 0.00198 0.00236 2.03176 R3 2.02543 -0.00003 0.00000 0.00178 0.00207 2.02750 R4 3.93082 -0.00097 0.00000 -0.06681 -0.06723 3.86359 R5 4.99596 0.00115 0.00000 0.03310 0.03265 5.02861 R6 4.64507 0.00034 0.00000 -0.00430 -0.00488 4.64019 R7 4.55700 0.00005 0.00000 -0.01214 -0.01213 4.54487 R8 2.61105 0.00043 0.00000 0.00880 0.00895 2.61999 R9 2.03226 0.00012 0.00000 0.00017 0.00017 2.03243 R10 5.03950 0.00054 0.00000 0.00605 0.00556 5.04506 R11 5.31949 0.00230 0.00000 0.09004 0.09019 5.40968 R12 5.10536 0.00129 0.00000 0.05770 0.05858 5.16394 R13 5.06933 0.00085 0.00000 0.01907 0.01862 5.08795 R14 5.18974 0.00189 0.00000 0.07893 0.07962 5.26935 R15 4.64258 0.00067 0.00000 0.01168 0.01117 4.65376 R16 4.51362 0.00037 0.00000 0.00116 0.00088 4.51450 R17 5.01257 0.00223 0.00000 0.09923 0.09990 5.11247 R18 2.03098 0.00000 0.00000 0.00120 0.00147 2.03245 R19 2.02426 -0.00010 0.00000 0.00221 0.00269 2.02695 R20 5.06810 0.00062 0.00000 0.00651 0.00592 5.07402 R21 3.92630 -0.00094 0.00000 -0.06287 -0.06330 3.86300 R22 4.65360 0.00039 0.00000 0.00102 0.00059 4.65419 R23 4.50459 0.00057 0.00000 0.01229 0.01211 4.51670 R24 4.69844 -0.00020 0.00000 -0.02468 -0.02509 4.67335 R25 5.15563 0.00177 0.00000 0.07399 0.07499 5.23062 R26 4.47103 0.00078 0.00000 0.02242 0.02231 4.49334 R27 2.60677 0.00038 0.00000 0.00908 0.00950 2.61626 R28 2.03015 -0.00011 0.00000 0.00140 0.00176 2.03190 R29 2.02620 -0.00003 0.00000 0.00126 0.00153 2.02773 R30 2.60962 0.00052 0.00000 0.00938 0.00935 2.61898 R31 2.03262 0.00010 0.00000 0.00011 0.00011 2.03273 R32 2.02992 -0.00004 0.00000 0.00194 0.00225 2.03217 R33 2.02407 0.00006 0.00000 0.00246 0.00279 2.02687 A1 2.10108 -0.00019 0.00000 -0.01009 -0.01194 2.08914 A2 2.10110 -0.00059 0.00000 -0.01696 -0.01907 2.08203 A3 2.17324 0.00045 0.00000 0.02747 0.02752 2.20077 A4 2.01768 -0.00005 0.00000 -0.01223 -0.01448 2.00320 A5 2.23886 0.00080 0.00000 0.03631 0.03625 2.27511 A6 1.44678 0.00086 0.00000 0.03757 0.03788 1.48466 A7 1.45960 0.00101 0.00000 0.03942 0.03970 1.49930 A8 1.39645 0.00084 0.00000 0.03322 0.03367 1.43012 A9 2.08029 0.00069 0.00000 0.03472 0.03485 2.11514 A10 0.86000 -0.00015 0.00000 -0.00364 -0.00395 0.85606 A11 0.86716 -0.00023 0.00000 -0.00575 -0.00620 0.86097 A12 0.76379 -0.00006 0.00000 -0.00076 -0.00108 0.76270 A13 2.12305 -0.00029 0.00000 -0.01490 -0.01639 2.10666 A14 2.06267 0.00001 0.00000 0.00053 0.00049 2.06316 A15 1.70199 -0.00043 0.00000 -0.02284 -0.02315 1.67883 A16 1.91674 -0.00079 0.00000 -0.03697 -0.03731 1.87943 A17 2.06700 0.00001 0.00000 0.00063 0.00059 2.06759 A18 1.72976 -0.00066 0.00000 -0.03302 -0.03331 1.69645 A19 1.91779 -0.00095 0.00000 -0.04204 -0.04238 1.87541 A20 1.87966 0.00026 0.00000 0.01162 0.01163 1.89129 A21 2.14407 0.00002 0.00000 -0.00036 -0.00047 2.14360 A22 1.47847 0.00036 0.00000 0.01466 0.01481 1.49328 A23 1.92480 0.00010 0.00000 0.00369 0.00367 1.92847 A24 1.52834 0.00021 0.00000 0.00754 0.00777 1.53611 A25 0.93501 -0.00005 0.00000 -0.00326 -0.00361 0.93140 A26 1.04467 -0.00029 0.00000 -0.01119 -0.01150 1.03317 A27 0.79348 -0.00038 0.00000 -0.01467 -0.01495 0.77853 A28 0.78708 -0.00036 0.00000 -0.01528 -0.01553 0.77156 A29 1.04953 -0.00032 0.00000 -0.01171 -0.01205 1.03748 A30 0.97271 -0.00051 0.00000 -0.01822 -0.01842 0.95429 A31 2.08719 -0.00013 0.00000 -0.00766 -0.00903 2.07816 A32 2.10531 -0.00067 0.00000 -0.01965 -0.02196 2.08335 A33 2.18528 0.00061 0.00000 0.03262 0.03270 2.21799 A34 2.01587 -0.00004 0.00000 -0.01229 -0.01395 2.00192 A35 2.26007 0.00040 0.00000 0.01801 0.01779 2.27786 A36 1.52121 0.00024 0.00000 0.01093 0.01122 1.53243 A37 1.44794 0.00060 0.00000 0.02411 0.02423 1.47217 A38 1.33584 0.00116 0.00000 0.04782 0.04822 1.38405 A39 2.05770 0.00093 0.00000 0.04298 0.04316 2.10086 A40 0.84917 -0.00003 0.00000 -0.00072 -0.00104 0.84813 A41 0.86194 -0.00014 0.00000 -0.00376 -0.00418 0.85776 A42 0.76799 -0.00012 0.00000 -0.00374 -0.00406 0.76393 A43 0.85578 -0.00009 0.00000 -0.00190 -0.00222 0.85356 A44 0.86455 -0.00017 0.00000 -0.00300 -0.00347 0.86108 A45 2.23333 0.00072 0.00000 0.03113 0.03100 2.26434 A46 0.76776 -0.00012 0.00000 -0.00358 -0.00397 0.76379 A47 2.15209 0.00072 0.00000 0.03840 0.03847 2.19055 A48 1.44784 0.00071 0.00000 0.03016 0.03036 1.47820 A49 1.41997 0.00071 0.00000 0.02799 0.02841 1.44838 A50 1.45710 0.00085 0.00000 0.03125 0.03155 1.48865 A51 2.11014 0.00049 0.00000 0.02651 0.02665 2.13680 A52 2.09941 -0.00019 0.00000 -0.00932 -0.01130 2.08811 A53 2.10357 -0.00063 0.00000 -0.01875 -0.02083 2.08274 A54 2.01568 0.00000 0.00000 -0.01057 -0.01245 2.00323 A55 0.93959 -0.00010 0.00000 -0.00463 -0.00496 0.93462 A56 1.05532 -0.00042 0.00000 -0.01468 -0.01497 1.04035 A57 1.73207 -0.00060 0.00000 -0.02931 -0.02949 1.70258 A58 1.85560 0.00036 0.00000 0.01426 0.01417 1.86977 A59 0.79939 -0.00044 0.00000 -0.01734 -0.01754 0.78185 A60 0.79075 -0.00042 0.00000 -0.01575 -0.01605 0.77470 A61 2.11265 0.00018 0.00000 0.00439 0.00427 2.11692 A62 1.05907 -0.00039 0.00000 -0.01418 -0.01453 1.04454 A63 0.98630 -0.00065 0.00000 -0.02245 -0.02260 0.96369 A64 1.92754 -0.00093 0.00000 -0.04026 -0.04055 1.88699 A65 1.44836 0.00052 0.00000 0.01980 0.01990 1.46826 A66 1.71890 -0.00068 0.00000 -0.03305 -0.03337 1.68554 A67 1.89857 0.00026 0.00000 0.00874 0.00866 1.90723 A68 1.94136 -0.00112 0.00000 -0.04931 -0.04968 1.89169 A69 1.50067 0.00037 0.00000 0.01144 0.01174 1.51241 A70 2.12406 -0.00031 0.00000 -0.01532 -0.01699 2.10707 A71 2.06067 0.00001 0.00000 0.00028 0.00028 2.06095 A72 2.06583 0.00002 0.00000 0.00026 0.00024 2.06607 A73 0.84565 -0.00003 0.00000 -0.00021 -0.00047 0.84518 A74 0.86544 -0.00027 0.00000 -0.00683 -0.00728 0.85816 A75 2.23371 0.00068 0.00000 0.03037 0.03026 2.26396 A76 0.76517 -0.00007 0.00000 -0.00162 -0.00193 0.76324 A77 2.17928 0.00055 0.00000 0.02921 0.02933 2.20861 A78 1.49986 0.00052 0.00000 0.02303 0.02336 1.52322 A79 1.35900 0.00093 0.00000 0.04043 0.04075 1.39975 A80 1.41909 0.00100 0.00000 0.03884 0.03906 1.45815 A81 2.08075 0.00073 0.00000 0.03668 0.03668 2.11743 A82 2.08925 -0.00013 0.00000 -0.00843 -0.01016 2.07909 A83 2.10154 -0.00055 0.00000 -0.01729 -0.01926 2.08228 A84 2.02060 -0.00014 0.00000 -0.01396 -0.01585 2.00475 D1 -3.10931 -0.00020 0.00000 -0.00503 -0.00514 -3.11446 D2 -0.23463 -0.00133 0.00000 -0.06380 -0.06350 -0.29813 D3 -2.29176 -0.00117 0.00000 -0.05307 -0.05268 -2.34444 D4 -1.94784 -0.00112 0.00000 -0.05128 -0.05117 -1.99901 D5 0.42340 0.00225 0.00000 0.11391 0.11299 0.53639 D6 -2.98510 0.00111 0.00000 0.05514 0.05464 -2.93046 D7 1.24095 0.00127 0.00000 0.06587 0.06545 1.30641 D8 1.58487 0.00132 0.00000 0.06766 0.06696 1.65183 D9 -1.30726 0.00122 0.00000 0.06134 0.06125 -1.24601 D10 1.56742 0.00008 0.00000 0.00257 0.00290 1.57032 D11 -0.48971 0.00025 0.00000 0.01330 0.01371 -0.47600 D12 -0.14579 0.00029 0.00000 0.01508 0.01522 -0.13057 D13 2.56132 0.00017 0.00000 0.00593 0.00598 2.56730 D14 3.01668 0.00020 0.00000 0.00826 0.00812 3.02480 D15 2.18289 0.00035 0.00000 0.01396 0.01415 2.19704 D16 -1.94817 0.00024 0.00000 0.00636 0.00628 -1.94188 D17 3.04073 0.00005 0.00000 0.00665 0.00692 3.04764 D18 -2.78710 0.00009 0.00000 0.00898 0.00906 -2.77804 D19 2.66230 0.00024 0.00000 0.01467 0.01509 2.67739 D20 -1.46876 0.00012 0.00000 0.00708 0.00722 -1.46154 D21 2.01601 -0.00004 0.00000 0.00318 0.00351 2.01951 D22 2.47137 -0.00001 0.00000 0.00551 0.00565 2.47702 D23 1.63758 0.00014 0.00000 0.01120 0.01168 1.64926 D24 -2.49348 0.00003 0.00000 0.00361 0.00381 -2.48967 D25 3.10241 -0.00009 0.00000 -0.00699 -0.00673 3.09567 D26 -0.46315 -0.00234 0.00000 -0.11656 -0.11546 -0.57861 D27 1.19437 -0.00084 0.00000 -0.04371 -0.04326 1.15111 D28 0.22836 0.00105 0.00000 0.05195 0.05179 0.28015 D29 2.94599 -0.00121 0.00000 -0.05763 -0.05694 2.88905 D30 -1.67968 0.00030 0.00000 0.01522 0.01526 -1.66441 D31 2.25127 0.00092 0.00000 0.04396 0.04382 2.29509 D32 -1.31429 -0.00134 0.00000 -0.06562 -0.06490 -1.37919 D33 0.34323 0.00017 0.00000 0.00723 0.00729 0.35053 D34 1.88354 0.00094 0.00000 0.04580 0.04559 1.92914 D35 -1.68202 -0.00131 0.00000 -0.06378 -0.06313 -1.74515 D36 -0.02449 0.00019 0.00000 0.00908 0.00907 -0.01543 D37 2.66791 0.00021 0.00000 0.01367 0.01388 2.68179 D38 1.63432 0.00026 0.00000 0.01629 0.01667 1.65099 D39 2.18024 0.00038 0.00000 0.01611 0.01640 2.19664 D40 -1.45339 0.00001 0.00000 0.00287 0.00288 -1.45051 D41 -2.48698 0.00005 0.00000 0.00550 0.00567 -2.48131 D42 -1.94105 0.00017 0.00000 0.00532 0.00540 -1.93565 D43 3.04050 0.00006 0.00000 0.00674 0.00687 3.04738 D44 2.00692 0.00011 0.00000 0.00936 0.00966 2.01658 D45 2.55284 0.00023 0.00000 0.00918 0.00940 2.56223 D46 -2.78510 0.00006 0.00000 0.00657 0.00661 -2.77849 D47 2.46450 0.00010 0.00000 0.00920 0.00940 2.47390 D48 3.01042 0.00022 0.00000 0.00902 0.00913 3.01955 D49 -2.41010 -0.00019 0.00000 -0.00556 -0.00548 -2.41558 D50 2.42320 0.00012 0.00000 0.00268 0.00257 2.42576 D51 -3.07953 -0.00015 0.00000 -0.00876 -0.00880 -3.08834 D52 -1.74883 -0.00015 0.00000 0.00106 0.00124 -1.74759 D53 3.08447 0.00016 0.00000 0.00929 0.00928 3.09375 D54 -2.41826 -0.00011 0.00000 -0.00215 -0.00208 -2.42035 D55 3.09857 0.00006 0.00000 0.00526 0.00524 3.10381 D56 1.64868 0.00037 0.00000 0.01350 0.01329 1.66197 D57 2.42913 0.00010 0.00000 0.00206 0.00192 2.43105 D58 0.89148 -0.00054 0.00000 -0.01856 -0.01819 0.87328 D59 -2.69407 -0.00022 0.00000 -0.01333 -0.01355 -2.70762 D60 -1.65982 -0.00017 0.00000 -0.01194 -0.01227 -1.67209 D61 -2.07100 -0.00056 0.00000 -0.02627 -0.02634 -2.09735 D62 1.42800 -0.00004 0.00000 -0.00325 -0.00337 1.42463 D63 2.46225 0.00001 0.00000 -0.00187 -0.00210 2.46015 D64 2.05107 -0.00038 0.00000 -0.01619 -0.01617 2.03490 D65 3.12918 0.00020 0.00000 0.00807 0.00790 3.13708 D66 -2.11976 0.00026 0.00000 0.00946 0.00918 -2.11058 D67 -2.53094 -0.00014 0.00000 -0.00487 -0.00490 -2.53583 D68 2.66718 0.00016 0.00000 0.00613 0.00604 2.67322 D69 -2.58176 0.00021 0.00000 0.00751 0.00732 -2.57444 D70 -2.99294 -0.00018 0.00000 -0.00681 -0.00676 -2.99970 D71 2.06043 0.00050 0.00000 0.01240 0.01231 2.07274 D72 -2.52844 -0.00022 0.00000 -0.00925 -0.00935 -2.53778 D73 -2.99354 -0.00022 0.00000 -0.00901 -0.00900 -3.00255 D74 -2.06155 -0.00069 0.00000 -0.03294 -0.03300 -2.09455 D75 2.06463 -0.00047 0.00000 -0.02003 -0.02000 2.04463 D76 3.12938 0.00022 0.00000 0.00810 0.00788 3.13726 D77 2.66427 0.00022 0.00000 0.00834 0.00822 2.67249 D78 -2.68692 -0.00025 0.00000 -0.01558 -0.01578 -2.70270 D79 1.43926 -0.00002 0.00000 -0.00268 -0.00277 1.43649 D80 -2.11541 0.00014 0.00000 0.00509 0.00477 -2.11064 D81 -2.58052 0.00015 0.00000 0.00533 0.00511 -2.57540 D82 -1.64852 -0.00032 0.00000 -0.01860 -0.01889 -1.66741 D83 2.47766 -0.00010 0.00000 -0.00569 -0.00588 2.47178 D84 1.97294 0.00059 0.00000 0.02119 0.02122 1.99416 D85 0.98234 -0.00087 0.00000 -0.03461 -0.03411 0.94823 D86 -0.49589 0.00022 0.00000 0.01246 0.01274 -0.48315 D87 -0.15315 0.00028 0.00000 0.01574 0.01568 -0.13747 D88 -1.32548 0.00124 0.00000 0.06205 0.06184 -1.26364 D89 1.53993 0.00009 0.00000 0.00099 0.00126 1.54119 D90 -2.28213 -0.00116 0.00000 -0.05102 -0.05073 -2.33286 D91 -1.93939 -0.00109 0.00000 -0.04774 -0.04779 -1.98718 D92 -3.11172 -0.00013 0.00000 -0.00143 -0.00163 -3.11335 D93 -0.24631 -0.00129 0.00000 -0.06249 -0.06221 -0.30852 D94 1.25456 0.00124 0.00000 0.06459 0.06401 1.31858 D95 1.59731 0.00130 0.00000 0.06787 0.06695 1.66426 D96 0.42497 0.00226 0.00000 0.11418 0.11312 0.53809 D97 -2.99280 0.00111 0.00000 0.05313 0.05253 -2.94027 D98 0.35452 0.00007 0.00000 0.00398 0.00379 0.35832 D99 2.22791 0.00116 0.00000 0.05390 0.05359 2.28150 D100 -1.32832 -0.00116 0.00000 -0.05851 -0.05808 -1.38640 D101 -0.01628 0.00014 0.00000 0.00750 0.00726 -0.00902 D102 1.85711 0.00122 0.00000 0.05742 0.05705 1.91416 D103 -1.69913 -0.00110 0.00000 -0.05499 -0.05461 -1.75374 D104 1.22444 -0.00113 0.00000 -0.05514 -0.05475 1.16969 D105 3.09783 -0.00005 0.00000 -0.00522 -0.00495 3.09288 D106 -0.45841 -0.00237 0.00000 -0.11763 -0.11662 -0.57502 D107 -1.64018 0.00003 0.00000 0.00610 0.00601 -1.63417 D108 0.23321 0.00111 0.00000 0.05602 0.05581 0.28902 D109 2.96015 -0.00121 0.00000 -0.05640 -0.05586 2.90430 Item Value Threshold Converged? Maximum Force 0.002366 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.074236 0.001800 NO RMS Displacement 0.012592 0.001200 NO Predicted change in Energy=-3.635788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739082 0.168538 -2.389030 2 6 0 1.927043 -0.540755 -2.447475 3 1 0 -0.162393 -0.269201 -2.778515 4 1 0 0.766072 1.240778 -2.415454 5 6 0 3.095228 -0.009556 -1.922701 6 1 0 1.878007 -1.601375 -2.618995 7 1 0 3.993646 -0.600444 -1.943908 8 1 0 3.254854 1.050416 -1.961263 9 6 0 0.335004 0.052696 -0.388184 10 6 0 1.481026 0.637507 0.123071 11 1 0 -0.592539 0.596292 -0.370808 12 1 0 0.231211 -1.014866 -0.357812 13 6 0 2.695189 -0.029453 0.081889 14 1 0 1.488277 1.704748 0.257309 15 1 0 3.577442 0.466680 0.445104 16 1 0 2.710296 -1.098297 0.169959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384833 0.000000 3 H 1.075161 2.132855 0.000000 4 H 1.072905 2.126672 1.809391 0.000000 5 C 2.408444 1.386440 3.378154 2.689072 0.000000 6 H 2.117221 1.075518 2.442001 3.058703 2.121400 7 H 3.373671 2.127908 4.251936 3.745623 1.075525 8 H 2.699963 2.128688 3.753248 2.537038 1.072618 9 C 2.044526 2.669729 2.462662 2.388971 3.158711 10 C 2.661027 2.862680 3.455741 2.705402 2.685055 11 H 2.455485 3.457414 2.594447 2.538062 4.046609 12 H 2.405042 2.732640 2.563346 3.099661 3.414984 13 C 3.157689 2.692427 4.050329 3.401720 2.044213 14 H 3.150293 3.542690 3.979625 2.807224 3.205242 15 H 4.022125 3.479332 4.991954 4.084828 2.462890 16 H 3.469723 2.788422 4.199195 3.991946 2.390136 6 7 8 9 10 6 H 0.000000 7 H 2.435885 0.000000 8 H 3.059464 1.808717 0.000000 9 C 3.177000 4.028962 3.463459 0.000000 10 C 3.562178 3.481119 2.767925 1.384468 0.000000 11 H 3.998460 4.993988 4.187864 1.075237 2.131967 12 H 2.858125 4.104067 3.997357 1.073026 2.126881 13 C 3.230093 2.473029 2.377775 2.407944 1.385902 14 H 4.399485 4.054152 2.910499 2.115650 1.075675 15 H 4.068615 2.649406 2.497080 3.373300 2.127874 16 H 2.953651 2.522553 3.074998 2.697836 2.127515 11 12 13 14 15 11 H 0.000000 12 H 1.809576 0.000000 13 C 3.377225 2.689901 0.000000 14 H 2.439877 3.058577 2.120110 0.000000 15 H 4.251029 3.746587 1.075380 2.435712 0.000000 16 H 3.751370 2.536014 1.072572 3.059089 1.810192 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 0.970448 -1.207633 -0.282820 2 6 0 1.405611 -0.020741 0.282584 3 1 0 1.273018 -2.145197 0.147760 4 1 0 0.761630 -1.242478 -1.334630 5 6 0 1.002371 1.200146 -0.236115 6 1 0 1.797146 -0.048108 1.283929 7 1 0 1.321618 2.105249 0.249298 8 1 0 0.832585 1.293194 -1.291114 9 6 0 -0.993499 -1.191943 0.285293 10 6 0 -1.399883 0.001739 -0.286305 11 1 0 -1.303952 -2.123837 -0.152117 12 1 0 -0.803793 -1.231651 1.340670 13 6 0 -0.985803 1.215543 0.238999 14 1 0 -1.764995 -0.019643 -1.297894 15 1 0 -1.279835 2.125949 -0.252070 16 1 0 -0.828898 1.303851 1.296351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5950009 4.0232841 2.4755270 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 231.8739969048 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) = -231.618585139 A.U. after 14 cycles Convg = 0.3143D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001454153 -0.001765934 0.004376704 2 6 0.001090346 0.000734150 -0.004559932 3 1 0.000226974 0.000451230 -0.001152673 4 1 -0.000240140 0.000194501 -0.003113651 5 6 -0.000814878 -0.000793640 0.004052702 6 1 0.000284274 -0.000089695 -0.000259461 7 1 0.000530401 0.000993625 -0.000466136 8 1 0.000994959 0.000361451 -0.002748343 9 6 0.000296111 0.001977446 -0.004494696 10 6 -0.000864931 -0.000627576 0.005080390 11 1 -0.000287949 -0.000544200 0.001278501 12 1 -0.001103081 -0.000105095 0.002012825 13 6 0.001042491 0.000889978 -0.004540799 14 1 0.000085558 -0.000011388 0.000954890 15 1 0.000127313 -0.001186487 0.001087736 16 1 0.000086707 -0.000478367 0.002491944 ------------------------------------------------------------------- Cartesian Forces: Max 0.005080390 RMS 0.001921553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001087003 RMS 0.000283727 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01717 0.00915 0.01436 0.01799 0.01925 Eigenvalues --- 0.02437 0.02804 0.03373 0.03815 0.04046 Eigenvalues --- 0.04119 0.04373 0.04582 0.04614 0.04826 Eigenvalues --- 0.05498 0.05535 0.05818 0.06033 0.06299 Eigenvalues --- 0.06711 0.06832 0.07217 0.08443 0.09425 Eigenvalues --- 0.09802 0.09898 0.11100 0.25162 0.25589 Eigenvalues --- 0.26030 0.26460 0.27369 0.28146 0.28245 Eigenvalues --- 0.28651 0.31582 0.32205 0.32602 0.32952 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R24 R15 1 0.32602 -0.30449 0.24378 -0.23914 0.23542 R22 R7 R16 R23 R26 1 -0.22074 0.18776 0.18068 -0.15916 -0.15758 RFO step: Lambda0=1.806290520D-07 Lambda=-1.10012970D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00711448 RMS(Int)= 0.00023514 Iteration 2 RMS(Cart)= 0.00012102 RMS(Int)= 0.00018213 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61695 0.00052 0.00000 0.00728 0.00731 2.62426 R2 2.03176 0.00001 0.00000 0.00124 0.00137 2.03313 R3 2.02750 0.00012 0.00000 0.00193 0.00210 2.02960 R4 3.86359 -0.00050 0.00000 -0.04562 -0.04573 3.81787 R5 5.02861 0.00036 0.00000 0.00928 0.00910 5.03772 R6 4.64019 0.00009 0.00000 -0.00784 -0.00802 4.63217 R7 4.54487 0.00007 0.00000 -0.01031 -0.01030 4.53457 R8 2.61999 0.00056 0.00000 0.00658 0.00661 2.62660 R9 2.03243 0.00012 0.00000 0.00031 0.00031 2.03274 R10 5.04506 0.00024 0.00000 -0.00177 -0.00194 5.04311 R11 5.40968 0.00053 0.00000 0.03721 0.03726 5.44694 R12 5.16394 0.00073 0.00000 0.03734 0.03755 5.20149 R13 5.08795 0.00016 0.00000 -0.00236 -0.00246 5.08549 R14 5.26935 0.00074 0.00000 0.03559 0.03578 5.30514 R15 4.65376 0.00005 0.00000 -0.00321 -0.00335 4.65041 R16 4.51450 0.00027 0.00000 -0.00042 -0.00050 4.51400 R17 5.11247 0.00109 0.00000 0.06004 0.06018 5.17265 R18 2.03245 0.00007 0.00000 0.00071 0.00080 2.03324 R19 2.02695 0.00011 0.00000 0.00217 0.00238 2.02933 R20 5.07402 0.00027 0.00000 -0.00335 -0.00350 5.07052 R21 3.86300 -0.00052 0.00000 -0.04304 -0.04315 3.81986 R22 4.65419 -0.00006 0.00000 -0.00877 -0.00888 4.64530 R23 4.51670 0.00027 0.00000 0.00336 0.00331 4.52002 R24 4.67335 -0.00022 0.00000 -0.02124 -0.02134 4.65201 R25 5.23062 0.00093 0.00000 0.04114 0.04139 5.27201 R26 4.49334 0.00037 0.00000 0.01031 0.01024 4.50358 R27 2.61626 0.00054 0.00000 0.00722 0.00732 2.62359 R28 2.03190 -0.00004 0.00000 0.00086 0.00100 2.03290 R29 2.02773 0.00019 0.00000 0.00150 0.00162 2.02935 R30 2.61898 0.00062 0.00000 0.00702 0.00704 2.62602 R31 2.03273 0.00011 0.00000 0.00029 0.00029 2.03302 R32 2.03217 0.00002 0.00000 0.00114 0.00124 2.03342 R33 2.02687 0.00021 0.00000 0.00231 0.00245 2.02932 A1 2.08914 0.00004 0.00000 -0.00663 -0.00718 2.08196 A2 2.08203 -0.00026 0.00000 -0.01005 -0.01079 2.07124 A3 2.20077 0.00012 0.00000 0.01612 0.01610 2.21686 A4 2.00320 -0.00018 0.00000 -0.01356 -0.01437 1.98883 A5 2.27511 0.00035 0.00000 0.02069 0.02066 2.29577 A6 1.48466 0.00025 0.00000 0.02088 0.02095 1.50561 A7 1.49930 0.00029 0.00000 0.01893 0.01904 1.51834 A8 1.43012 0.00040 0.00000 0.01984 0.02001 1.45013 A9 2.11514 0.00040 0.00000 0.02304 0.02306 2.13821 A10 0.85606 0.00006 0.00000 -0.00029 -0.00038 0.85568 A11 0.86097 0.00003 0.00000 -0.00163 -0.00177 0.85919 A12 0.76270 -0.00003 0.00000 -0.00103 -0.00116 0.76154 A13 2.10666 0.00004 0.00000 -0.00764 -0.00806 2.09860 A14 2.06316 -0.00005 0.00000 -0.00028 -0.00026 2.06291 A15 1.67883 0.00002 0.00000 -0.01042 -0.01052 1.66831 A16 1.87943 -0.00010 0.00000 -0.01803 -0.01815 1.86128 A17 2.06759 -0.00007 0.00000 -0.00047 -0.00047 2.06712 A18 1.69645 -0.00004 0.00000 -0.01531 -0.01538 1.68108 A19 1.87541 -0.00011 0.00000 -0.01902 -0.01913 1.85627 A20 1.89129 0.00008 0.00000 0.00786 0.00785 1.89913 A21 2.14360 0.00002 0.00000 0.00062 0.00057 2.14417 A22 1.49328 0.00009 0.00000 0.00960 0.00964 1.50292 A23 1.92847 -0.00001 0.00000 0.00131 0.00129 1.92977 A24 1.53611 0.00000 0.00000 0.00286 0.00294 1.53905 A25 0.93140 0.00019 0.00000 0.00093 0.00082 0.93222 A26 1.03317 0.00013 0.00000 -0.00248 -0.00259 1.03059 A27 0.77853 -0.00002 0.00000 -0.00691 -0.00701 0.77152 A28 0.77156 0.00000 0.00000 -0.00620 -0.00630 0.76526 A29 1.03748 0.00011 0.00000 -0.00341 -0.00353 1.03396 A30 0.95429 0.00006 0.00000 -0.00585 -0.00592 0.94837 A31 2.07816 0.00008 0.00000 -0.00405 -0.00444 2.07372 A32 2.08335 -0.00026 0.00000 -0.01087 -0.01155 2.07180 A33 2.21799 0.00012 0.00000 0.01576 0.01575 2.23373 A34 2.00192 -0.00019 0.00000 -0.01256 -0.01307 1.98886 A35 2.27786 0.00022 0.00000 0.01106 0.01099 2.28885 A36 1.53243 0.00000 0.00000 0.00442 0.00453 1.53696 A37 1.47217 0.00019 0.00000 0.01327 0.01329 1.48547 A38 1.38405 0.00052 0.00000 0.02917 0.02928 1.41333 A39 2.10086 0.00047 0.00000 0.02682 0.02685 2.12771 A40 0.84813 0.00012 0.00000 0.00146 0.00136 0.84949 A41 0.85776 0.00006 0.00000 -0.00057 -0.00070 0.85707 A42 0.76393 -0.00003 0.00000 -0.00234 -0.00245 0.76148 A43 0.85356 0.00009 0.00000 0.00043 0.00034 0.85390 A44 0.86108 0.00001 0.00000 -0.00056 -0.00071 0.86038 A45 2.26434 0.00041 0.00000 0.01971 0.01967 2.28401 A46 0.76379 -0.00005 0.00000 -0.00252 -0.00267 0.76111 A47 2.19055 0.00020 0.00000 0.02097 0.02096 2.21151 A48 1.47820 0.00028 0.00000 0.01870 0.01873 1.49693 A49 1.44838 0.00026 0.00000 0.01528 0.01543 1.46381 A50 1.48865 0.00035 0.00000 0.01682 0.01694 1.50559 A51 2.13680 0.00023 0.00000 0.01658 0.01658 2.15338 A52 2.08811 0.00003 0.00000 -0.00566 -0.00628 2.08184 A53 2.08274 -0.00025 0.00000 -0.01149 -0.01215 2.07059 A54 2.00323 -0.00017 0.00000 -0.01197 -0.01264 1.99059 A55 0.93462 0.00016 0.00000 -0.00009 -0.00019 0.93444 A56 1.04035 0.00005 0.00000 -0.00484 -0.00494 1.03541 A57 1.70258 -0.00009 0.00000 -0.01535 -0.01538 1.68720 A58 1.86977 0.00020 0.00000 0.01104 0.01099 1.88076 A59 0.78185 -0.00006 0.00000 -0.00804 -0.00814 0.77372 A60 0.77470 -0.00005 0.00000 -0.00696 -0.00706 0.76764 A61 2.11692 0.00016 0.00000 0.00510 0.00504 2.12196 A62 1.04454 0.00004 0.00000 -0.00525 -0.00538 1.03916 A63 0.96369 -0.00003 0.00000 -0.00864 -0.00870 0.95499 A64 1.88699 -0.00021 0.00000 -0.02048 -0.02058 1.86641 A65 1.46826 0.00025 0.00000 0.01406 0.01410 1.48236 A66 1.68554 -0.00004 0.00000 -0.01470 -0.01480 1.67073 A67 1.90723 0.00011 0.00000 0.00497 0.00493 1.91216 A68 1.89169 -0.00021 0.00000 -0.02397 -0.02409 1.86760 A69 1.51241 0.00015 0.00000 0.00660 0.00670 1.51911 A70 2.10707 0.00003 0.00000 -0.00775 -0.00824 2.09883 A71 2.06095 -0.00004 0.00000 -0.00018 -0.00012 2.06083 A72 2.06607 -0.00006 0.00000 -0.00100 -0.00097 2.06510 A73 0.84518 0.00014 0.00000 0.00222 0.00215 0.84733 A74 0.85816 0.00002 0.00000 -0.00152 -0.00166 0.85650 A75 2.26396 0.00034 0.00000 0.01803 0.01799 2.28195 A76 0.76324 -0.00002 0.00000 -0.00137 -0.00148 0.76176 A77 2.20861 0.00019 0.00000 0.01663 0.01664 2.22525 A78 1.52322 0.00009 0.00000 0.01035 0.01046 1.53368 A79 1.39975 0.00039 0.00000 0.02420 0.02428 1.42403 A80 1.45815 0.00034 0.00000 0.02091 0.02097 1.47913 A81 2.11743 0.00034 0.00000 0.02218 0.02217 2.13959 A82 2.07909 0.00006 0.00000 -0.00458 -0.00513 2.07396 A83 2.08228 -0.00021 0.00000 -0.00993 -0.01054 2.07174 A84 2.00475 -0.00024 0.00000 -0.01400 -0.01456 1.99019 D1 -3.11446 -0.00015 0.00000 -0.00388 -0.00388 -3.11833 D2 -0.29813 -0.00044 0.00000 -0.03285 -0.03273 -0.33086 D3 -2.34444 -0.00042 0.00000 -0.02744 -0.02729 -2.37173 D4 -1.99901 -0.00036 0.00000 -0.02566 -0.02562 -2.02464 D5 0.53639 0.00080 0.00000 0.06571 0.06542 0.60182 D6 -2.93046 0.00051 0.00000 0.03674 0.03657 -2.89389 D7 1.30641 0.00052 0.00000 0.04215 0.04201 1.34842 D8 1.65183 0.00059 0.00000 0.04393 0.04368 1.69551 D9 -1.24601 0.00036 0.00000 0.03413 0.03412 -1.21189 D10 1.57032 0.00007 0.00000 0.00516 0.00527 1.57558 D11 -0.47600 0.00009 0.00000 0.01057 0.01071 -0.46529 D12 -0.13057 0.00015 0.00000 0.01235 0.01237 -0.11820 D13 2.56730 0.00009 0.00000 0.00258 0.00256 2.56985 D14 3.02480 0.00005 0.00000 0.00276 0.00268 3.02748 D15 2.19704 0.00016 0.00000 0.00528 0.00534 2.20238 D16 -1.94188 0.00012 0.00000 0.00117 0.00113 -1.94075 D17 3.04764 0.00003 0.00000 0.00722 0.00728 3.05492 D18 -2.77804 -0.00001 0.00000 0.00741 0.00739 -2.77064 D19 2.67739 0.00009 0.00000 0.00992 0.01006 2.68745 D20 -1.46154 0.00006 0.00000 0.00581 0.00585 -1.45568 D21 2.01951 0.00012 0.00000 0.00773 0.00785 2.02737 D22 2.47702 0.00008 0.00000 0.00792 0.00797 2.48499 D23 1.64926 0.00018 0.00000 0.01044 0.01063 1.65989 D24 -2.48967 0.00014 0.00000 0.00633 0.00643 -2.48324 D25 3.09567 0.00004 0.00000 -0.00228 -0.00223 3.09344 D26 -0.57861 -0.00076 0.00000 -0.06236 -0.06205 -0.64066 D27 1.15111 -0.00015 0.00000 -0.01901 -0.01885 1.13226 D28 0.28015 0.00033 0.00000 0.02672 0.02666 0.30681 D29 2.88905 -0.00047 0.00000 -0.03335 -0.03316 2.85589 D30 -1.66441 0.00013 0.00000 0.01000 0.01004 -1.65438 D31 2.29509 0.00037 0.00000 0.02589 0.02582 2.32091 D32 -1.37919 -0.00042 0.00000 -0.03418 -0.03401 -1.41320 D33 0.35053 0.00018 0.00000 0.00917 0.00919 0.35972 D34 1.92914 0.00035 0.00000 0.02719 0.02711 1.95624 D35 -1.74515 -0.00045 0.00000 -0.03289 -0.03271 -1.77786 D36 -0.01543 0.00016 0.00000 0.01046 0.01048 -0.00494 D37 2.68179 0.00007 0.00000 0.00831 0.00838 2.69016 D38 1.65099 0.00018 0.00000 0.01179 0.01196 1.66295 D39 2.19664 0.00014 0.00000 0.00586 0.00595 2.20259 D40 -1.45051 0.00000 0.00000 0.00334 0.00332 -1.44719 D41 -2.48131 0.00012 0.00000 0.00682 0.00691 -2.47440 D42 -1.93565 0.00007 0.00000 0.00088 0.00090 -1.93476 D43 3.04738 0.00004 0.00000 0.00694 0.00694 3.05431 D44 2.01658 0.00015 0.00000 0.01042 0.01052 2.02710 D45 2.56223 0.00010 0.00000 0.00448 0.00451 2.56674 D46 -2.77849 0.00000 0.00000 0.00641 0.00638 -2.77211 D47 2.47390 0.00012 0.00000 0.00990 0.00996 2.48386 D48 3.01955 0.00007 0.00000 0.00396 0.00395 3.02350 D49 -2.41558 0.00000 0.00000 -0.00159 -0.00154 -2.41712 D50 2.42576 -0.00005 0.00000 -0.00045 -0.00049 2.42527 D51 -3.08834 -0.00013 0.00000 -0.00873 -0.00874 -3.09707 D52 -1.74759 0.00015 0.00000 0.00697 0.00706 -1.74053 D53 3.09375 0.00011 0.00000 0.00811 0.00811 3.10186 D54 -2.42035 0.00003 0.00000 -0.00017 -0.00013 -2.42048 D55 3.10381 0.00004 0.00000 0.00516 0.00516 3.10896 D56 1.66197 -0.00001 0.00000 0.00630 0.00620 1.66817 D57 2.43105 -0.00009 0.00000 -0.00198 -0.00204 2.42901 D58 0.87328 -0.00010 0.00000 -0.00660 -0.00653 0.86675 D59 -2.70762 -0.00005 0.00000 -0.00680 -0.00682 -2.71443 D60 -1.67209 -0.00016 0.00000 -0.00902 -0.00910 -1.68119 D61 -2.09735 -0.00032 0.00000 -0.01876 -0.01876 -2.11611 D62 1.42463 0.00000 0.00000 -0.00157 -0.00159 1.42304 D63 2.46015 -0.00011 0.00000 -0.00380 -0.00387 2.45628 D64 2.03490 -0.00027 0.00000 -0.01353 -0.01354 2.02136 D65 3.13708 0.00016 0.00000 0.00779 0.00773 -3.13837 D66 -2.11058 0.00005 0.00000 0.00556 0.00545 -2.10513 D67 -2.53583 -0.00010 0.00000 -0.00418 -0.00421 -2.54005 D68 2.67322 0.00019 0.00000 0.00794 0.00793 2.68115 D69 -2.57444 0.00008 0.00000 0.00571 0.00565 -2.56879 D70 -2.99970 -0.00007 0.00000 -0.00402 -0.00401 -3.00371 D71 2.07274 -0.00002 0.00000 -0.00089 -0.00092 2.07182 D72 -2.53778 -0.00011 0.00000 -0.00523 -0.00526 -2.54305 D73 -3.00255 -0.00007 0.00000 -0.00426 -0.00422 -3.00677 D74 -2.09455 -0.00035 0.00000 -0.02135 -0.02133 -2.11589 D75 2.04463 -0.00033 0.00000 -0.01574 -0.01572 2.02891 D76 3.13726 0.00018 0.00000 0.00781 0.00773 -3.13820 D77 2.67249 0.00022 0.00000 0.00878 0.00878 2.68127 D78 -2.70270 -0.00007 0.00000 -0.00831 -0.00834 -2.71103 D79 1.43649 -0.00004 0.00000 -0.00270 -0.00273 1.43376 D80 -2.11064 0.00004 0.00000 0.00408 0.00395 -2.10669 D81 -2.57540 0.00008 0.00000 0.00505 0.00500 -2.57041 D82 -1.66741 -0.00020 0.00000 -0.01204 -0.01211 -1.67952 D83 2.47178 -0.00018 0.00000 -0.00643 -0.00650 2.46527 D84 1.99416 0.00007 0.00000 0.00975 0.00975 2.00391 D85 0.94823 -0.00031 0.00000 -0.01935 -0.01922 0.92901 D86 -0.48315 0.00012 0.00000 0.01149 0.01164 -0.47150 D87 -0.13747 0.00017 0.00000 0.01371 0.01371 -0.12376 D88 -1.26364 0.00047 0.00000 0.03758 0.03758 -1.22606 D89 1.54119 0.00021 0.00000 0.00782 0.00793 1.54913 D90 -2.33286 -0.00048 0.00000 -0.02746 -0.02733 -2.36019 D91 -1.98718 -0.00042 0.00000 -0.02525 -0.02527 -2.01245 D92 -3.11335 -0.00013 0.00000 -0.00138 -0.00140 -3.11475 D93 -0.30852 -0.00039 0.00000 -0.03113 -0.03104 -0.33956 D94 1.31858 0.00042 0.00000 0.03913 0.03896 1.35754 D95 1.66426 0.00048 0.00000 0.04134 0.04103 1.70528 D96 0.53809 0.00077 0.00000 0.06521 0.06490 0.60299 D97 -2.94027 0.00052 0.00000 0.03546 0.03526 -2.90501 D98 0.35832 0.00013 0.00000 0.00645 0.00642 0.36473 D99 2.28150 0.00049 0.00000 0.03199 0.03187 2.31337 D100 -1.38640 -0.00039 0.00000 -0.03131 -0.03118 -1.41758 D101 -0.00902 0.00012 0.00000 0.00853 0.00851 -0.00051 D102 1.91416 0.00048 0.00000 0.03408 0.03396 1.94812 D103 -1.75374 -0.00039 0.00000 -0.02922 -0.02909 -1.78283 D104 1.16969 -0.00028 0.00000 -0.02611 -0.02597 1.14372 D105 3.09288 0.00008 0.00000 -0.00057 -0.00052 3.09236 D106 -0.57502 -0.00080 0.00000 -0.06387 -0.06357 -0.63859 D107 -1.63417 -0.00003 0.00000 0.00358 0.00359 -1.63058 D108 0.28902 0.00033 0.00000 0.02912 0.02904 0.31806 D109 2.90430 -0.00055 0.00000 -0.03418 -0.03401 2.87029 Item Value Threshold Converged? Maximum Force 0.001087 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.041441 0.001800 NO RMS Displacement 0.007145 0.001200 NO Predicted change in Energy=-5.930474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734076 0.161966 -2.379050 2 6 0 1.929267 -0.540852 -2.456846 3 1 0 -0.160642 -0.274445 -2.787165 4 1 0 0.761955 1.234048 -2.437153 5 6 0 3.091457 -0.008003 -1.911578 6 1 0 1.884833 -1.601318 -2.631564 7 1 0 3.994860 -0.591448 -1.944987 8 1 0 3.253934 1.051409 -1.978363 9 6 0 0.337790 0.059977 -0.400596 10 6 0 1.481149 0.636863 0.135524 11 1 0 -0.591195 0.601215 -0.364281 12 1 0 0.225365 -1.006605 -0.345900 13 6 0 2.698293 -0.030579 0.071071 14 1 0 1.490674 1.703006 0.279239 15 1 0 3.578323 0.457114 0.452596 16 1 0 2.707309 -1.098641 0.182241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388700 0.000000 3 H 1.075887 2.132558 0.000000 4 H 1.074017 2.124447 1.802566 0.000000 5 C 2.409287 1.389939 3.378430 2.691746 0.000000 6 H 2.120654 1.075681 2.443106 3.055806 2.124376 7 H 3.374722 2.128669 4.251817 3.745175 1.075946 8 H 2.702100 2.125790 3.751183 2.540434 1.073878 9 C 2.020328 2.668701 2.460891 2.388707 3.141714 10 C 2.665845 2.882396 3.473913 2.737250 2.683201 11 H 2.451240 3.469276 2.611996 2.555052 4.040693 12 H 2.399592 2.752508 2.577758 3.111558 3.415118 13 C 3.146158 2.691123 4.049999 3.411725 2.021381 14 H 3.164450 3.565589 4.004996 2.851269 3.207762 15 H 4.024310 3.490011 5.001109 4.109283 2.458189 16 H 3.470301 2.807358 4.209728 4.010868 2.391890 6 7 8 9 10 6 H 0.000000 7 H 2.437917 0.000000 8 H 3.055826 1.802516 0.000000 9 C 3.182839 4.022892 3.460662 0.000000 10 C 3.581786 3.486548 2.789827 1.388342 0.000000 11 H 4.015275 4.995295 4.194396 1.075765 2.132062 12 H 2.886481 4.115644 4.009063 1.073885 2.123618 13 C 3.230042 2.461737 2.383194 2.408868 1.389630 14 H 4.421164 4.059883 2.937760 2.119165 1.075828 15 H 4.076407 2.649791 2.523486 3.374420 2.128610 16 H 2.974331 2.537741 3.096728 2.701244 2.125471 11 12 13 14 15 11 H 0.000000 12 H 1.803384 0.000000 13 C 3.377784 2.691071 0.000000 14 H 2.441770 3.055127 2.122968 0.000000 15 H 4.251227 3.744649 1.076039 2.437330 0.000000 16 H 3.750777 2.539183 1.073870 3.055951 1.803366 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 0.996284 -1.181323 -0.275465 2 6 0 1.415738 0.021552 0.277379 3 1 0 1.346068 -2.105997 0.148990 4 1 0 0.816905 -1.227487 -1.333390 5 6 0 0.954420 1.227303 -0.237674 6 1 0 1.813893 0.010229 1.276596 7 1 0 1.258712 2.144024 0.236341 8 1 0 0.807342 1.312683 -1.298000 9 6 0 -0.946337 -1.220448 0.278085 10 6 0 -1.411652 -0.037404 -0.279932 11 1 0 -1.248003 -2.159311 -0.151802 12 1 0 -0.778174 -1.258308 1.338046 13 6 0 -1.009498 1.187278 0.239200 14 1 0 -1.786729 -0.066129 -1.287849 15 1 0 -1.347471 2.089851 -0.239335 16 1 0 -0.876279 1.278706 1.300845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6002309 4.0303130 2.4748006 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 231.8405506151 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) = -231.619172712 A.U. after 12 cycles Convg = 0.5573D-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 0.000014367 -0.000276545 -0.000059193 2 6 0.000118948 0.000281553 0.000865809 3 1 -0.000020566 -0.000214162 0.000294612 4 1 -0.000420336 0.000046978 -0.000748068 5 6 -0.000011242 0.000047869 -0.000195069 6 1 0.000215387 -0.000052257 -0.000042423 7 1 0.000272806 0.000332975 0.000163976 8 1 0.000335652 0.000200477 -0.000238692 9 6 -0.000418367 0.000546561 -0.000042805 10 6 0.000324861 -0.000079271 -0.000778284 11 1 -0.000033040 0.000046925 0.000154836 12 1 -0.000682831 -0.000135115 0.000033775 13 6 -0.000264883 0.000087909 -0.000146647 14 1 0.000093535 -0.000049895 0.000732493 15 1 0.000194085 -0.000486865 -0.000050216 16 1 0.000281624 -0.000297138 0.000055894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865809 RMS 0.000326261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298526 RMS 0.000092892 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01667 0.00924 0.01367 0.01769 0.01981 Eigenvalues --- 0.02375 0.02758 0.03345 0.03775 0.04012 Eigenvalues --- 0.04147 0.04398 0.04540 0.04567 0.04789 Eigenvalues --- 0.05555 0.05616 0.05819 0.06054 0.06304 Eigenvalues --- 0.06824 0.06954 0.07277 0.08498 0.09473 Eigenvalues --- 0.09806 0.09923 0.11136 0.25090 0.25478 Eigenvalues --- 0.25864 0.26348 0.27151 0.27999 0.28093 Eigenvalues --- 0.28467 0.31494 0.32104 0.32565 0.32969 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R24 R15 1 0.32699 -0.30510 0.24557 -0.24043 0.23732 R22 R7 R16 R23 R26 1 -0.22212 0.18929 0.18243 -0.16008 -0.15890 RFO step: Lambda0=4.790130757D-10 Lambda=-4.35047469D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190851 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62426 0.00017 0.00000 0.00109 0.00110 2.62536 R2 2.03313 0.00004 0.00000 0.00015 0.00015 2.03328 R3 2.02960 0.00009 0.00000 0.00043 0.00044 2.03004 R4 3.81787 -0.00004 0.00000 -0.00374 -0.00374 3.81412 R5 5.03772 0.00002 0.00000 -0.00039 -0.00040 5.03732 R6 4.63217 0.00008 0.00000 0.00036 0.00036 4.63254 R7 4.53457 0.00002 0.00000 -0.00044 -0.00044 4.53413 R8 2.62660 0.00016 0.00000 0.00060 0.00060 2.62720 R9 2.03274 0.00005 0.00000 0.00014 0.00014 2.03288 R10 5.04311 0.00005 0.00000 0.00081 0.00080 5.04392 R11 5.44694 -0.00018 0.00000 -0.00190 -0.00190 5.44504 R12 5.20149 0.00022 0.00000 0.00908 0.00907 5.21056 R13 5.08549 -0.00014 0.00000 -0.00537 -0.00537 5.08012 R14 5.30514 -0.00002 0.00000 -0.00335 -0.00335 5.30179 R15 4.65041 -0.00012 0.00000 -0.00291 -0.00291 4.64750 R16 4.51400 0.00014 0.00000 0.00255 0.00254 4.51655 R17 5.17265 0.00030 0.00000 0.01171 0.01171 5.18436 R18 2.03324 0.00008 0.00000 0.00015 0.00015 2.03339 R19 2.02933 0.00009 0.00000 0.00045 0.00046 2.02979 R20 5.07052 0.00005 0.00000 -0.00143 -0.00143 5.06908 R21 3.81986 -0.00006 0.00000 -0.00352 -0.00352 3.81634 R22 4.64530 -0.00010 0.00000 -0.00303 -0.00302 4.64228 R23 4.52002 0.00006 0.00000 0.00044 0.00044 4.52046 R24 4.65201 -0.00005 0.00000 -0.00275 -0.00274 4.64926 R25 5.27201 0.00021 0.00000 0.00270 0.00270 5.27471 R26 4.50358 0.00012 0.00000 0.00244 0.00244 4.50603 R27 2.62359 0.00025 0.00000 0.00122 0.00123 2.62481 R28 2.03290 -0.00001 0.00000 0.00015 0.00015 2.03305 R29 2.02935 0.00021 0.00000 0.00044 0.00045 2.02980 R30 2.62602 0.00019 0.00000 0.00067 0.00067 2.62669 R31 2.03302 0.00005 0.00000 0.00014 0.00014 2.03316 R32 2.03342 0.00001 0.00000 0.00007 0.00007 2.03349 R33 2.02932 0.00016 0.00000 0.00047 0.00047 2.02979 A1 2.08196 0.00009 0.00000 -0.00036 -0.00036 2.08160 A2 2.07124 0.00002 0.00000 0.00040 0.00039 2.07163 A3 2.21686 -0.00003 0.00000 0.00151 0.00151 2.21837 A4 1.98883 -0.00011 0.00000 -0.00296 -0.00296 1.98587 A5 2.29577 0.00000 0.00000 0.00048 0.00047 2.29624 A6 1.50561 -0.00005 0.00000 0.00171 0.00171 1.50732 A7 1.51834 -0.00014 0.00000 -0.00200 -0.00199 1.51635 A8 1.45013 0.00004 0.00000 0.00093 0.00093 1.45106 A9 2.13821 0.00011 0.00000 0.00305 0.00303 2.14124 A10 0.85568 0.00006 0.00000 0.00028 0.00028 0.85595 A11 0.85919 0.00011 0.00000 0.00044 0.00044 0.85963 A12 0.76154 -0.00001 0.00000 -0.00058 -0.00058 0.76096 A13 2.09860 0.00012 0.00000 0.00088 0.00088 2.09948 A14 2.06291 -0.00003 0.00000 -0.00024 -0.00023 2.06267 A15 1.66831 0.00012 0.00000 0.00087 0.00087 1.66918 A16 1.86128 0.00014 0.00000 0.00029 0.00029 1.86157 A17 2.06712 -0.00006 0.00000 -0.00062 -0.00062 2.06650 A18 1.68108 0.00014 0.00000 0.00050 0.00050 1.68158 A19 1.85627 0.00020 0.00000 0.00139 0.00138 1.85765 A20 1.89913 0.00000 0.00000 0.00167 0.00167 1.90080 A21 2.14417 -0.00001 0.00000 0.00011 0.00011 2.14428 A22 1.50292 -0.00004 0.00000 0.00199 0.00200 1.50492 A23 1.92977 -0.00006 0.00000 -0.00114 -0.00114 1.92863 A24 1.53905 -0.00009 0.00000 -0.00150 -0.00150 1.53755 A25 0.93222 0.00012 0.00000 0.00108 0.00108 0.93331 A26 1.03059 0.00016 0.00000 0.00159 0.00159 1.03218 A27 0.77152 0.00010 0.00000 -0.00012 -0.00012 0.77140 A28 0.76526 0.00010 0.00000 0.00073 0.00073 0.76598 A29 1.03396 0.00016 0.00000 0.00102 0.00102 1.03497 A30 0.94837 0.00020 0.00000 0.00171 0.00171 0.95008 A31 2.07372 0.00010 0.00000 0.00062 0.00062 2.07435 A32 2.07180 0.00006 0.00000 0.00067 0.00067 2.07247 A33 2.23373 -0.00009 0.00000 -0.00095 -0.00095 2.23278 A34 1.98886 -0.00012 0.00000 -0.00235 -0.00235 1.98651 A35 2.28885 0.00001 0.00000 0.00059 0.00059 2.28943 A36 1.53696 -0.00008 0.00000 -0.00143 -0.00143 1.53553 A37 1.48547 -0.00006 0.00000 0.00078 0.00078 1.48624 A38 1.41333 0.00006 0.00000 0.00357 0.00357 1.41690 A39 2.12771 0.00009 0.00000 0.00307 0.00307 2.13078 A40 0.84949 0.00006 0.00000 0.00071 0.00071 0.85021 A41 0.85707 0.00008 0.00000 0.00054 0.00054 0.85761 A42 0.76148 0.00000 0.00000 -0.00037 -0.00037 0.76110 A43 0.85390 0.00007 0.00000 0.00029 0.00029 0.85419 A44 0.86038 0.00004 0.00000 0.00014 0.00014 0.86052 A45 2.28401 0.00011 0.00000 0.00219 0.00218 2.28619 A46 0.76111 0.00000 0.00000 -0.00058 -0.00058 0.76053 A47 2.21151 -0.00003 0.00000 0.00137 0.00136 2.21287 A48 1.49693 0.00006 0.00000 0.00327 0.00327 1.50020 A49 1.46381 -0.00010 0.00000 -0.00084 -0.00083 1.46298 A50 1.50559 0.00003 0.00000 -0.00006 -0.00005 1.50554 A51 2.15338 -0.00004 0.00000 0.00089 0.00087 2.15425 A52 2.08184 0.00007 0.00000 -0.00007 -0.00007 2.08176 A53 2.07059 0.00008 0.00000 0.00008 0.00008 2.07067 A54 1.99059 -0.00015 0.00000 -0.00269 -0.00270 1.98789 A55 0.93444 0.00009 0.00000 0.00076 0.00077 0.93520 A56 1.03541 0.00011 0.00000 0.00093 0.00093 1.03634 A57 1.68720 0.00005 0.00000 -0.00104 -0.00104 1.68616 A58 1.88076 0.00012 0.00000 0.00353 0.00353 1.88429 A59 0.77372 0.00005 0.00000 -0.00023 -0.00023 0.77349 A60 0.76764 0.00006 0.00000 0.00031 0.00031 0.76796 A61 2.12196 0.00011 0.00000 0.00220 0.00220 2.12416 A62 1.03916 0.00009 0.00000 0.00042 0.00042 1.03958 A63 0.95499 0.00012 0.00000 0.00093 0.00093 0.95593 A64 1.86641 0.00007 0.00000 -0.00053 -0.00053 1.86587 A65 1.48236 0.00011 0.00000 0.00400 0.00400 1.48636 A66 1.67073 0.00012 0.00000 0.00125 0.00125 1.67198 A67 1.91216 0.00004 0.00000 0.00025 0.00025 1.91241 A68 1.86760 0.00011 0.00000 0.00010 0.00010 1.86770 A69 1.51911 0.00003 0.00000 0.00031 0.00031 1.51942 A70 2.09883 0.00010 0.00000 0.00089 0.00089 2.09972 A71 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 A72 2.06510 -0.00004 0.00000 -0.00063 -0.00063 2.06448 A73 0.84733 0.00009 0.00000 0.00112 0.00112 0.84846 A74 0.85650 0.00008 0.00000 0.00089 0.00089 0.85738 A75 2.28195 0.00004 0.00000 0.00118 0.00117 2.28313 A76 0.76176 0.00000 0.00000 -0.00042 -0.00042 0.76134 A77 2.22525 0.00001 0.00000 0.00100 0.00100 2.22625 A78 1.53368 -0.00009 0.00000 -0.00155 -0.00155 1.53213 A79 1.42403 -0.00001 0.00000 0.00221 0.00221 1.42623 A80 1.47913 -0.00003 0.00000 0.00110 0.00110 1.48023 A81 2.13959 0.00001 0.00000 0.00163 0.00163 2.14122 A82 2.07396 0.00008 0.00000 0.00067 0.00067 2.07463 A83 2.07174 0.00009 0.00000 0.00061 0.00061 2.07235 A84 1.99019 -0.00015 0.00000 -0.00281 -0.00281 1.98738 D1 -3.11833 -0.00002 0.00000 0.00054 0.00054 -3.11779 D2 -0.33086 0.00005 0.00000 0.00049 0.00049 -0.33036 D3 -2.37173 0.00006 0.00000 0.00138 0.00138 -2.37035 D4 -2.02464 0.00010 0.00000 0.00220 0.00221 -2.02243 D5 0.60182 0.00002 0.00000 0.00692 0.00693 0.60874 D6 -2.89389 0.00010 0.00000 0.00688 0.00688 -2.88702 D7 1.34842 0.00010 0.00000 0.00776 0.00777 1.35618 D8 1.69551 0.00014 0.00000 0.00859 0.00859 1.70410 D9 -1.21189 -0.00002 0.00000 0.00407 0.00407 -1.20782 D10 1.57558 0.00005 0.00000 0.00403 0.00403 1.57961 D11 -0.46529 0.00006 0.00000 0.00491 0.00491 -0.46038 D12 -0.11820 0.00009 0.00000 0.00574 0.00574 -0.11246 D13 2.56985 0.00000 0.00000 -0.00151 -0.00152 2.56834 D14 3.02748 -0.00003 0.00000 -0.00188 -0.00188 3.02560 D15 2.20238 -0.00003 0.00000 -0.00355 -0.00354 2.19884 D16 -1.94075 -0.00001 0.00000 -0.00350 -0.00349 -1.94425 D17 3.05492 0.00005 0.00000 0.00425 0.00425 3.05917 D18 -2.77064 0.00002 0.00000 0.00389 0.00389 -2.76676 D19 2.68745 0.00001 0.00000 0.00222 0.00222 2.68967 D20 -1.45568 0.00003 0.00000 0.00227 0.00227 -1.45342 D21 2.02737 0.00014 0.00000 0.00542 0.00542 2.03279 D22 2.48499 0.00011 0.00000 0.00506 0.00506 2.49005 D23 1.65989 0.00011 0.00000 0.00339 0.00339 1.66329 D24 -2.48324 0.00013 0.00000 0.00344 0.00344 -2.47980 D25 3.09344 0.00003 0.00000 0.00047 0.00046 3.09391 D26 -0.64066 0.00005 0.00000 -0.00222 -0.00222 -0.64288 D27 1.13226 0.00013 0.00000 0.00291 0.00291 1.13517 D28 0.30681 -0.00005 0.00000 0.00043 0.00043 0.30725 D29 2.85589 -0.00003 0.00000 -0.00225 -0.00225 2.85364 D30 -1.65438 0.00005 0.00000 0.00288 0.00288 -1.65150 D31 2.32091 0.00001 0.00000 0.00252 0.00252 2.32343 D32 -1.41320 0.00003 0.00000 -0.00016 -0.00016 -1.41336 D33 0.35972 0.00011 0.00000 0.00497 0.00497 0.36469 D34 1.95624 0.00000 0.00000 0.00338 0.00338 1.95962 D35 -1.77786 0.00002 0.00000 0.00069 0.00069 -1.77717 D36 -0.00494 0.00010 0.00000 0.00582 0.00582 0.00088 D37 2.69016 0.00001 0.00000 0.00170 0.00170 2.69187 D38 1.66295 0.00007 0.00000 0.00273 0.00273 1.66568 D39 2.20259 -0.00006 0.00000 -0.00386 -0.00386 2.19873 D40 -1.44719 0.00001 0.00000 0.00184 0.00184 -1.44535 D41 -2.47440 0.00007 0.00000 0.00287 0.00287 -2.47153 D42 -1.93476 -0.00006 0.00000 -0.00372 -0.00372 -1.93848 D43 3.05431 0.00006 0.00000 0.00422 0.00421 3.05853 D44 2.02710 0.00012 0.00000 0.00524 0.00524 2.03234 D45 2.56674 -0.00001 0.00000 -0.00135 -0.00135 2.56539 D46 -2.77211 0.00005 0.00000 0.00413 0.00412 -2.76799 D47 2.48386 0.00010 0.00000 0.00515 0.00515 2.48901 D48 3.02350 -0.00002 0.00000 -0.00144 -0.00144 3.02207 D49 -2.41712 0.00003 0.00000 0.00043 0.00043 -2.41669 D50 2.42527 -0.00008 0.00000 -0.00108 -0.00108 2.42419 D51 -3.09707 -0.00012 0.00000 -0.00444 -0.00444 -3.10152 D52 -1.74053 0.00019 0.00000 0.00531 0.00531 -1.73521 D53 3.10186 0.00009 0.00000 0.00380 0.00380 3.10567 D54 -2.42048 0.00005 0.00000 0.00044 0.00044 -2.42004 D55 3.10896 0.00004 0.00000 0.00296 0.00296 3.11192 D56 1.66817 -0.00007 0.00000 0.00145 0.00145 1.66962 D57 2.42901 -0.00011 0.00000 -0.00192 -0.00192 2.42709 D58 0.86675 0.00015 0.00000 0.00309 0.00308 0.86983 D59 -2.71443 0.00001 0.00000 0.00020 0.00021 -2.71423 D60 -1.68119 -0.00008 0.00000 -0.00139 -0.00139 -1.68257 D61 -2.11611 -0.00011 0.00000 -0.00481 -0.00481 -2.12092 D62 1.42304 0.00001 0.00000 0.00043 0.00044 1.42347 D63 2.45628 -0.00008 0.00000 -0.00116 -0.00116 2.45512 D64 2.02136 -0.00012 0.00000 -0.00458 -0.00458 2.01678 D65 -3.13837 0.00007 0.00000 0.00364 0.00363 -3.13474 D66 -2.10513 -0.00001 0.00000 0.00204 0.00204 -2.10309 D67 -2.54005 -0.00005 0.00000 -0.00138 -0.00138 -2.54143 D68 2.68115 0.00010 0.00000 0.00448 0.00448 2.68563 D69 -2.56879 0.00001 0.00000 0.00289 0.00289 -2.56591 D70 -3.00371 -0.00003 0.00000 -0.00054 -0.00054 -3.00425 D71 2.07182 -0.00020 0.00000 -0.00596 -0.00596 2.06585 D72 -2.54305 -0.00002 0.00000 -0.00043 -0.00043 -2.54348 D73 -3.00677 0.00000 0.00000 0.00029 0.00030 -3.00647 D74 -2.11589 -0.00011 0.00000 -0.00428 -0.00428 -2.12017 D75 2.02891 -0.00017 0.00000 -0.00493 -0.00493 2.02398 D76 -3.13820 0.00009 0.00000 0.00373 0.00373 -3.13447 D77 2.68127 0.00012 0.00000 0.00446 0.00446 2.68573 D78 -2.71103 0.00001 0.00000 -0.00012 -0.00012 -2.71115 D79 1.43376 -0.00005 0.00000 -0.00077 -0.00077 1.43299 D80 -2.10669 0.00002 0.00000 0.00259 0.00258 -2.10410 D81 -2.57041 0.00004 0.00000 0.00331 0.00331 -2.56709 D82 -1.67952 -0.00006 0.00000 -0.00126 -0.00126 -1.68078 D83 2.46527 -0.00013 0.00000 -0.00191 -0.00191 2.46336 D84 2.00391 -0.00012 0.00000 0.00058 0.00058 2.00449 D85 0.92901 0.00000 0.00000 -0.00250 -0.00250 0.92651 D86 -0.47150 0.00010 0.00000 0.00605 0.00605 -0.46545 D87 -0.12376 0.00012 0.00000 0.00672 0.00673 -0.11703 D88 -1.22606 0.00009 0.00000 0.00658 0.00658 -1.21947 D89 1.54913 0.00022 0.00000 0.00713 0.00714 1.55626 D90 -2.36019 -0.00003 0.00000 0.00006 0.00006 -2.36013 D91 -2.01245 -0.00001 0.00000 0.00074 0.00074 -2.01171 D92 -3.11475 -0.00005 0.00000 0.00059 0.00060 -3.11415 D93 -0.33956 0.00009 0.00000 0.00115 0.00115 -0.33841 D94 1.35754 0.00001 0.00000 0.00594 0.00594 1.36348 D95 1.70528 0.00003 0.00000 0.00662 0.00662 1.71190 D96 0.60299 0.00000 0.00000 0.00647 0.00647 0.60946 D97 -2.90501 0.00013 0.00000 0.00703 0.00702 -2.89799 D98 0.36473 0.00010 0.00000 0.00437 0.00437 0.36911 D99 2.31337 0.00006 0.00000 0.00357 0.00357 2.31694 D100 -1.41758 0.00003 0.00000 -0.00011 -0.00011 -1.41770 D101 -0.00051 0.00011 0.00000 0.00529 0.00529 0.00478 D102 1.94812 0.00006 0.00000 0.00449 0.00449 1.95261 D103 -1.78283 0.00004 0.00000 0.00080 0.00081 -1.78202 D104 1.14372 0.00009 0.00000 0.00174 0.00174 1.14546 D105 3.09236 0.00004 0.00000 0.00093 0.00093 3.09329 D106 -0.63859 0.00002 0.00000 -0.00275 -0.00275 -0.64135 D107 -1.63058 -0.00005 0.00000 0.00106 0.00106 -1.62952 D108 0.31806 -0.00010 0.00000 0.00026 0.00026 0.31831 D109 2.87029 -0.00012 0.00000 -0.00343 -0.00343 2.86686 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.011127 0.001800 NO RMS Displacement 0.001909 0.001200 NO Predicted change in Energy=-2.180381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733228 0.160244 -2.378116 2 6 0 1.930386 -0.540358 -2.456041 3 1 0 -0.160544 -0.278558 -2.785945 4 1 0 0.757821 1.232275 -2.442572 5 6 0 3.092357 -0.006000 -1.910979 6 1 0 1.887912 -1.600965 -2.630837 7 1 0 3.997015 -0.587607 -1.945002 8 1 0 3.255042 1.053545 -1.979032 9 6 0 0.336537 0.062154 -0.401570 10 6 0 1.481625 0.636142 0.135651 11 1 0 -0.591459 0.605154 -0.363971 12 1 0 0.219477 -1.004019 -0.344036 13 6 0 2.698504 -0.032367 0.069589 14 1 0 1.492733 1.701928 0.282407 15 1 0 3.579260 0.452808 0.452757 16 1 0 2.707553 -1.100667 0.180883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389282 0.000000 3 H 1.075965 2.132924 0.000000 4 H 1.074249 2.125398 1.801088 0.000000 5 C 2.410674 1.390255 3.379530 2.695547 0.000000 6 H 2.121089 1.075753 2.443152 3.056108 2.124335 7 H 3.376266 2.129401 4.252998 3.748589 1.076025 8 H 2.704959 2.126682 3.753909 2.546158 1.074119 9 C 2.018346 2.669125 2.459354 2.390053 3.142850 10 C 2.665634 2.881390 3.474064 2.743447 2.682442 11 H 2.451432 3.471118 2.613922 2.556251 4.041936 12 H 2.399360 2.757310 2.575583 3.113628 3.421227 13 C 3.144944 2.688283 4.048313 3.417092 2.019520 14 H 3.167337 3.566299 4.008795 2.861150 3.207298 15 H 4.024840 3.488018 5.001022 4.117161 2.456588 16 H 3.469342 2.805584 4.207602 4.015792 2.392124 6 7 8 9 10 6 H 0.000000 7 H 2.438355 0.000000 8 H 3.056193 1.801406 0.000000 9 C 3.184707 4.025353 3.462501 0.000000 10 C 3.580945 3.486239 2.791257 1.388990 0.000000 11 H 4.019069 4.997643 4.195837 1.075844 2.132665 12 H 2.893004 4.123867 4.015150 1.074122 2.124440 13 C 3.226431 2.460284 2.384488 2.410355 1.389986 14 H 4.421794 4.058911 2.939429 2.119781 1.075900 15 H 4.072737 2.646929 2.525787 3.376053 2.129375 16 H 2.971175 2.538766 3.099291 2.704278 2.126370 11 12 13 14 15 11 H 0.000000 12 H 1.802069 0.000000 13 C 3.379092 2.694581 0.000000 14 H 2.442248 3.055448 2.122959 0.000000 15 H 4.252664 3.747715 1.076078 2.437809 0.000000 16 H 3.753688 2.544682 1.074120 3.056245 1.801963 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 0.983766 -1.191879 -0.273359 2 6 0 1.415119 0.008432 0.277360 3 1 0 1.324545 -2.118957 0.153366 4 1 0 0.809752 -1.240499 -1.332305 5 6 0 0.965902 1.218486 -0.239152 6 1 0 1.813331 -0.005095 1.276604 7 1 0 1.279673 2.133058 0.233009 8 1 0 0.821172 1.305428 -1.299918 9 6 0 -0.958394 -1.212493 0.275560 10 6 0 -1.411769 -0.022700 -0.279542 11 1 0 -1.270846 -2.147118 -0.156052 12 1 0 -0.794468 -1.256218 1.336198 13 6 0 -0.995702 1.197319 0.240557 14 1 0 -1.789447 -0.045399 -1.286719 15 1 0 -1.325355 2.104459 -0.235225 16 1 0 -0.861890 1.287347 1.302500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956752 4.0339854 2.4743995 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 231.8147832617 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) = -231.619208609 A.U. after 11 cycles Convg = 0.4163D-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 0.000122828 -0.000162524 -0.000312869 2 6 0.000120823 0.000314769 0.000754670 3 1 0.000055255 -0.000391776 0.000310888 4 1 -0.000246063 -0.000035811 -0.000373501 5 6 -0.000174690 0.000117284 -0.000469074 6 1 0.000178412 -0.000019737 0.000060682 7 1 0.000130106 0.000158299 0.000145217 8 1 0.000081011 0.000117818 -0.000049533 9 6 -0.000142550 0.000348909 0.000183651 10 6 0.000345165 -0.000056363 -0.000736473 11 1 0.000085934 0.000225887 0.000099772 12 1 -0.000434009 -0.000062836 -0.000165202 13 6 -0.000401707 -0.000032092 0.000205693 14 1 0.000084217 -0.000083634 0.000584733 15 1 0.000086986 -0.000251686 -0.000055690 16 1 0.000108283 -0.000186506 -0.000182964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754670 RMS 0.000270280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186198 RMS 0.000060546 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01668 0.00442 0.01058 0.01767 0.02004 Eigenvalues --- 0.02372 0.02700 0.03303 0.03758 0.03987 Eigenvalues --- 0.04144 0.04392 0.04535 0.04567 0.04782 Eigenvalues --- 0.05486 0.05615 0.05712 0.06049 0.06281 Eigenvalues --- 0.06821 0.06934 0.07239 0.08420 0.09474 Eigenvalues --- 0.09783 0.09912 0.11132 0.25075 0.25465 Eigenvalues --- 0.25838 0.26349 0.27136 0.27971 0.28082 Eigenvalues --- 0.28453 0.31497 0.32110 0.32562 0.32967 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R15 R24 1 0.32871 -0.30328 0.24517 0.23889 -0.23871 R22 R7 R16 R26 R23 1 -0.22060 0.18988 0.18127 -0.16036 -0.16007 RFO step: Lambda0=1.266662667D-07 Lambda=-1.02544968D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00642506 RMS(Int)= 0.00005883 Iteration 2 RMS(Cart)= 0.00003054 RMS(Int)= 0.00003318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62536 -0.00004 0.00000 0.00018 0.00026 2.62563 R2 2.03328 0.00000 0.00000 0.00015 0.00017 2.03344 R3 2.03004 0.00004 0.00000 0.00064 0.00070 2.03074 R4 3.81412 0.00002 0.00000 -0.00160 -0.00162 3.81250 R5 5.03732 0.00000 0.00000 0.00359 0.00354 5.04085 R6 4.63254 0.00008 0.00000 0.00542 0.00543 4.63796 R7 4.53413 -0.00003 0.00000 -0.00011 -0.00009 4.53404 R8 2.62720 -0.00007 0.00000 -0.00105 -0.00101 2.62619 R9 2.03288 0.00000 0.00000 0.00005 0.00005 2.03293 R10 5.04392 -0.00001 0.00000 0.00507 0.00500 5.04892 R11 5.44504 -0.00012 0.00000 -0.00683 -0.00684 5.43820 R12 5.21056 0.00007 0.00000 0.02495 0.02491 5.23547 R13 5.08012 -0.00013 0.00000 -0.01548 -0.01549 5.06463 R14 5.30179 -0.00012 0.00000 -0.01997 -0.01998 5.28180 R15 4.64750 -0.00007 0.00000 -0.00477 -0.00473 4.64277 R16 4.51655 0.00006 0.00000 0.00877 0.00877 4.52532 R17 5.18436 0.00015 0.00000 0.03387 0.03383 5.21819 R18 2.03339 0.00003 0.00000 0.00022 0.00023 2.03362 R19 2.02979 0.00003 0.00000 0.00072 0.00073 2.03052 R20 5.06908 -0.00001 0.00000 -0.00567 -0.00571 5.06338 R21 3.81634 0.00004 0.00000 -0.00476 -0.00475 3.81159 R22 4.64228 -0.00002 0.00000 -0.00673 -0.00670 4.63557 R23 4.52046 0.00002 0.00000 -0.00022 -0.00020 4.52025 R24 4.64926 0.00000 0.00000 -0.00656 -0.00655 4.64271 R25 5.27471 0.00005 0.00000 -0.00268 -0.00269 5.27202 R26 4.50603 0.00008 0.00000 0.00646 0.00647 4.51250 R27 2.62481 0.00002 0.00000 0.00057 0.00063 2.62544 R28 2.03305 -0.00003 0.00000 0.00040 0.00045 2.03349 R29 2.02980 0.00015 0.00000 0.00077 0.00080 2.03060 R30 2.62669 -0.00005 0.00000 -0.00086 -0.00082 2.62588 R31 2.03316 0.00000 0.00000 0.00000 0.00000 2.03316 R32 2.03349 -0.00003 0.00000 -0.00005 -0.00006 2.03344 R33 2.02979 0.00007 0.00000 0.00055 0.00055 2.03034 A1 2.08160 0.00002 0.00000 -0.00232 -0.00234 2.07926 A2 2.07163 0.00004 0.00000 0.00189 0.00190 2.07353 A3 2.21837 -0.00002 0.00000 0.00247 0.00234 2.22071 A4 1.98587 -0.00004 0.00000 -0.00344 -0.00344 1.98243 A5 2.29624 -0.00004 0.00000 -0.00256 -0.00264 2.29360 A6 1.50732 -0.00001 0.00000 0.00545 0.00551 1.51283 A7 1.51635 -0.00014 0.00000 -0.01051 -0.01045 1.50590 A8 1.45106 -0.00002 0.00000 -0.00238 -0.00230 1.44876 A9 2.14124 0.00005 0.00000 0.00481 0.00464 2.14588 A10 0.85595 -0.00001 0.00000 -0.00115 -0.00112 0.85483 A11 0.85963 0.00007 0.00000 0.00041 0.00044 0.86007 A12 0.76096 -0.00001 0.00000 -0.00130 -0.00130 0.75966 A13 2.09948 0.00005 0.00000 0.00295 0.00291 2.10239 A14 2.06267 0.00000 0.00000 -0.00055 -0.00053 2.06214 A15 1.66918 0.00004 0.00000 0.00446 0.00442 1.67360 A16 1.86157 0.00007 0.00000 0.00279 0.00275 1.86432 A17 2.06650 -0.00003 0.00000 -0.00162 -0.00162 2.06489 A18 1.68158 0.00005 0.00000 0.00089 0.00085 1.68243 A19 1.85765 0.00012 0.00000 0.00501 0.00493 1.86259 A20 1.90080 0.00000 0.00000 0.00488 0.00488 1.90568 A21 2.14428 -0.00003 0.00000 -0.00073 -0.00074 2.14354 A22 1.50492 -0.00003 0.00000 0.00581 0.00585 1.51077 A23 1.92863 -0.00006 0.00000 -0.00554 -0.00555 1.92308 A24 1.53755 -0.00008 0.00000 -0.00703 -0.00703 1.53051 A25 0.93331 0.00002 0.00000 0.00181 0.00182 0.93513 A26 1.03218 0.00006 0.00000 0.00385 0.00386 1.03604 A27 0.77140 0.00006 0.00000 -0.00033 -0.00033 0.77107 A28 0.76598 0.00004 0.00000 0.00246 0.00248 0.76846 A29 1.03497 0.00007 0.00000 0.00220 0.00220 1.03717 A30 0.95008 0.00010 0.00000 0.00453 0.00453 0.95461 A31 2.07435 0.00003 0.00000 0.00073 0.00074 2.07508 A32 2.07247 0.00007 0.00000 0.00301 0.00301 2.07548 A33 2.23278 -0.00006 0.00000 -0.00426 -0.00432 2.22846 A34 1.98651 -0.00006 0.00000 -0.00304 -0.00304 1.98346 A35 2.28943 -0.00004 0.00000 -0.00047 -0.00049 2.28894 A36 1.53553 -0.00005 0.00000 -0.00555 -0.00554 1.52999 A37 1.48624 -0.00006 0.00000 0.00111 0.00112 1.48736 A38 1.41690 0.00002 0.00000 0.00813 0.00815 1.42505 A39 2.13078 0.00003 0.00000 0.00649 0.00649 2.13727 A40 0.85021 -0.00001 0.00000 0.00113 0.00115 0.85135 A41 0.85761 0.00003 0.00000 0.00133 0.00134 0.85894 A42 0.76110 -0.00001 0.00000 -0.00014 -0.00014 0.76096 A43 0.85419 0.00000 0.00000 -0.00076 -0.00074 0.85345 A44 0.86052 0.00001 0.00000 -0.00057 -0.00053 0.85999 A45 2.28619 0.00004 0.00000 0.00311 0.00305 2.28924 A46 0.76053 0.00000 0.00000 -0.00098 -0.00098 0.75955 A47 2.21287 0.00000 0.00000 0.00314 0.00300 2.21587 A48 1.50020 0.00007 0.00000 0.01026 0.01031 1.51051 A49 1.46298 -0.00014 0.00000 -0.00821 -0.00817 1.45481 A50 1.50554 0.00000 0.00000 -0.00399 -0.00391 1.50162 A51 2.15425 -0.00008 0.00000 -0.00175 -0.00190 2.15235 A52 2.08176 0.00000 0.00000 -0.00200 -0.00200 2.07977 A53 2.07067 0.00012 0.00000 0.00209 0.00212 2.07279 A54 1.98789 -0.00010 0.00000 -0.00398 -0.00402 1.98388 A55 0.93520 -0.00001 0.00000 0.00091 0.00093 0.93613 A56 1.03634 0.00002 0.00000 0.00203 0.00204 1.03839 A57 1.68616 -0.00001 0.00000 -0.00299 -0.00300 1.68316 A58 1.88429 0.00011 0.00000 0.01111 0.01110 1.89539 A59 0.77349 0.00001 0.00000 -0.00102 -0.00103 0.77246 A60 0.76796 0.00001 0.00000 0.00138 0.00139 0.76935 A61 2.12416 0.00009 0.00000 0.00649 0.00647 2.13063 A62 1.03958 0.00000 0.00000 0.00012 0.00013 1.03971 A63 0.95593 0.00003 0.00000 0.00203 0.00204 0.95797 A64 1.86587 0.00002 0.00000 -0.00037 -0.00042 1.86545 A65 1.48636 0.00011 0.00000 0.01268 0.01270 1.49906 A66 1.67198 0.00003 0.00000 0.00483 0.00478 1.67676 A67 1.91241 0.00004 0.00000 -0.00029 -0.00029 1.91212 A68 1.86770 0.00003 0.00000 0.00165 0.00158 1.86928 A69 1.51942 0.00004 0.00000 -0.00062 -0.00060 1.51882 A70 2.09972 0.00002 0.00000 0.00278 0.00275 2.10247 A71 2.06079 0.00002 0.00000 0.00017 0.00018 2.06097 A72 2.06448 -0.00001 0.00000 -0.00119 -0.00118 2.06329 A73 0.84846 0.00001 0.00000 0.00225 0.00227 0.85072 A74 0.85738 0.00002 0.00000 0.00220 0.00220 0.85958 A75 2.28313 -0.00001 0.00000 0.00136 0.00134 2.28446 A76 0.76134 -0.00001 0.00000 -0.00049 -0.00049 0.76084 A77 2.22625 0.00000 0.00000 0.00071 0.00065 2.22690 A78 1.53213 -0.00005 0.00000 -0.00557 -0.00555 1.52657 A79 1.42623 -0.00005 0.00000 0.00400 0.00402 1.43025 A80 1.48023 -0.00002 0.00000 0.00216 0.00217 1.48240 A81 2.14122 -0.00004 0.00000 0.00179 0.00178 2.14300 A82 2.07463 0.00001 0.00000 0.00068 0.00069 2.07531 A83 2.07235 0.00010 0.00000 0.00257 0.00257 2.07493 A84 1.98738 -0.00008 0.00000 -0.00342 -0.00341 1.98397 D1 -3.11779 0.00002 0.00000 0.00560 0.00564 -3.11215 D2 -0.33036 0.00006 0.00000 0.00768 0.00770 -0.32266 D3 -2.37035 0.00010 0.00000 0.01163 0.01167 -2.35868 D4 -2.02243 0.00011 0.00000 0.01465 0.01470 -2.00773 D5 0.60874 -0.00001 0.00000 0.01382 0.01384 0.62259 D6 -2.88702 0.00003 0.00000 0.01590 0.01591 -2.87111 D7 1.35618 0.00007 0.00000 0.01984 0.01987 1.37606 D8 1.70410 0.00009 0.00000 0.02287 0.02290 1.72701 D9 -1.20782 0.00001 0.00000 0.01370 0.01371 -1.19411 D10 1.57961 0.00005 0.00000 0.01579 0.01577 1.59538 D11 -0.46038 0.00009 0.00000 0.01973 0.01973 -0.44064 D12 -0.11246 0.00010 0.00000 0.02276 0.02277 -0.08969 D13 2.56834 -0.00003 0.00000 -0.00884 -0.00882 2.55951 D14 3.02560 -0.00003 0.00000 -0.00914 -0.00912 3.01648 D15 2.19884 -0.00007 0.00000 -0.01782 -0.01778 2.18106 D16 -1.94425 -0.00005 0.00000 -0.01667 -0.01663 -1.96088 D17 3.05917 0.00006 0.00000 0.01651 0.01647 3.07564 D18 -2.76676 0.00006 0.00000 0.01621 0.01618 -2.75058 D19 2.68967 0.00002 0.00000 0.00753 0.00752 2.69719 D20 -1.45342 0.00004 0.00000 0.00868 0.00867 -1.44475 D21 2.03279 0.00010 0.00000 0.01799 0.01798 2.05077 D22 2.49005 0.00009 0.00000 0.01769 0.01769 2.50773 D23 1.66329 0.00005 0.00000 0.00901 0.00903 1.67231 D24 -2.47980 0.00008 0.00000 0.01016 0.01018 -2.46962 D25 3.09391 0.00000 0.00000 0.00209 0.00207 3.09598 D26 -0.64288 0.00006 0.00000 0.00234 0.00233 -0.64055 D27 1.13517 0.00010 0.00000 0.01387 0.01383 1.14900 D28 0.30725 -0.00004 0.00000 -0.00022 -0.00021 0.30703 D29 2.85364 0.00001 0.00000 0.00003 0.00005 2.85369 D30 -1.65150 0.00006 0.00000 0.01156 0.01155 -1.63995 D31 2.32343 -0.00002 0.00000 0.00560 0.00558 2.32901 D32 -1.41336 0.00003 0.00000 0.00585 0.00584 -1.40752 D33 0.36469 0.00008 0.00000 0.01738 0.01734 0.38203 D34 1.95962 -0.00002 0.00000 0.00896 0.00897 1.96859 D35 -1.77717 0.00003 0.00000 0.00921 0.00924 -1.76793 D36 0.00088 0.00008 0.00000 0.02074 0.02073 0.02161 D37 2.69187 0.00002 0.00000 0.00644 0.00643 2.69829 D38 1.66568 0.00003 0.00000 0.00718 0.00719 1.67287 D39 2.19873 -0.00009 0.00000 -0.01817 -0.01818 2.18055 D40 -1.44535 0.00001 0.00000 0.00679 0.00678 -1.43856 D41 -2.47153 0.00002 0.00000 0.00753 0.00755 -2.46398 D42 -1.93848 -0.00010 0.00000 -0.01782 -0.01783 -1.95631 D43 3.05853 0.00008 0.00000 0.01676 0.01674 3.07527 D44 2.03234 0.00008 0.00000 0.01750 0.01751 2.04985 D45 2.56539 -0.00003 0.00000 -0.00786 -0.00787 2.55752 D46 -2.76799 0.00008 0.00000 0.01720 0.01718 -2.75080 D47 2.48901 0.00009 0.00000 0.01794 0.01795 2.50696 D48 3.02207 -0.00003 0.00000 -0.00741 -0.00743 3.01464 D49 -2.41669 -0.00001 0.00000 0.00024 0.00026 -2.41643 D50 2.42419 -0.00004 0.00000 -0.00290 -0.00289 2.42130 D51 -3.10152 -0.00011 0.00000 -0.01567 -0.01569 -3.11720 D52 -1.73521 0.00011 0.00000 0.01697 0.01696 -1.71826 D53 3.10567 0.00008 0.00000 0.01383 0.01381 3.11948 D54 -2.42004 0.00002 0.00000 0.00105 0.00101 -2.41903 D55 3.11192 0.00004 0.00000 0.01119 0.01119 3.12311 D56 1.66962 0.00001 0.00000 0.00805 0.00804 1.67766 D57 2.42709 -0.00006 0.00000 -0.00473 -0.00475 2.42234 D58 0.86983 0.00015 0.00000 0.01346 0.01345 0.88328 D59 -2.71423 0.00000 0.00000 0.00179 0.00179 -2.71244 D60 -1.68257 -0.00003 0.00000 -0.00111 -0.00112 -1.68369 D61 -2.12092 -0.00006 0.00000 -0.01319 -0.01320 -2.13412 D62 1.42347 0.00000 0.00000 0.00213 0.00214 1.42561 D63 2.45512 -0.00003 0.00000 -0.00077 -0.00076 2.45436 D64 2.01678 -0.00006 0.00000 -0.01285 -0.01285 2.00393 D65 -3.13474 0.00005 0.00000 0.01265 0.01263 -3.12211 D66 -2.10309 0.00001 0.00000 0.00975 0.00973 -2.09336 D67 -2.54143 -0.00002 0.00000 -0.00233 -0.00236 -2.54379 D68 2.68563 0.00004 0.00000 0.01507 0.01506 2.70069 D69 -2.56591 0.00001 0.00000 0.01218 0.01216 -2.55375 D70 -3.00425 -0.00002 0.00000 0.00009 0.00008 -3.00417 D71 2.06585 -0.00012 0.00000 -0.01890 -0.01890 2.04696 D72 -2.54348 -0.00001 0.00000 -0.00020 -0.00022 -2.54370 D73 -3.00647 0.00000 0.00000 0.00193 0.00194 -3.00453 D74 -2.12017 -0.00006 0.00000 -0.01228 -0.01228 -2.13245 D75 2.02398 -0.00011 0.00000 -0.01472 -0.01471 2.00927 D76 -3.13447 0.00006 0.00000 0.01276 0.01276 -3.12171 D77 2.68573 0.00006 0.00000 0.01490 0.01492 2.70065 D78 -2.71115 0.00001 0.00000 0.00069 0.00070 -2.71045 D79 1.43299 -0.00005 0.00000 -0.00176 -0.00173 1.43126 D80 -2.10410 0.00003 0.00000 0.01135 0.01133 -2.09277 D81 -2.56709 0.00004 0.00000 0.01349 0.01349 -2.55360 D82 -1.68078 -0.00002 0.00000 -0.00072 -0.00073 -1.68152 D83 2.46336 -0.00007 0.00000 -0.00317 -0.00316 2.46020 D84 2.00449 -0.00006 0.00000 0.00548 0.00547 2.00996 D85 0.92651 0.00001 0.00000 -0.00817 -0.00815 0.91836 D86 -0.46545 0.00011 0.00000 0.02271 0.02276 -0.44269 D87 -0.11703 0.00012 0.00000 0.02527 0.02531 -0.09172 D88 -1.21947 0.00008 0.00000 0.02045 0.02050 -1.19897 D89 1.55626 0.00019 0.00000 0.02553 0.02555 1.58182 D90 -2.36013 0.00001 0.00000 0.00655 0.00659 -2.35354 D91 -2.01171 0.00002 0.00000 0.00911 0.00914 -2.00257 D92 -3.11415 -0.00002 0.00000 0.00429 0.00433 -3.10982 D93 -0.33841 0.00009 0.00000 0.00937 0.00938 -0.32903 D94 1.36348 0.00001 0.00000 0.01501 0.01504 1.37852 D95 1.71190 0.00001 0.00000 0.01757 0.01758 1.72948 D96 0.60946 -0.00002 0.00000 0.01275 0.01277 0.62223 D97 -2.89799 0.00008 0.00000 0.01783 0.01783 -2.88016 D98 0.36911 0.00007 0.00000 0.01570 0.01570 0.38481 D99 2.31694 0.00002 0.00000 0.00843 0.00841 2.32535 D100 -1.41770 0.00005 0.00000 0.00701 0.00701 -1.41069 D101 0.00478 0.00008 0.00000 0.01920 0.01923 0.02401 D102 1.95261 0.00003 0.00000 0.01194 0.01194 1.96455 D103 -1.78202 0.00006 0.00000 0.01052 0.01053 -1.77149 D104 1.14546 0.00006 0.00000 0.01016 0.01015 1.15561 D105 3.09329 0.00001 0.00000 0.00290 0.00286 3.09615 D106 -0.64135 0.00004 0.00000 0.00147 0.00145 -0.63989 D107 -1.62952 -0.00005 0.00000 0.00478 0.00481 -1.62472 D108 0.31831 -0.00010 0.00000 -0.00248 -0.00248 0.31583 D109 2.86686 -0.00007 0.00000 -0.00390 -0.00389 2.86297 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.033682 0.001800 NO RMS Displacement 0.006426 0.001200 NO Predicted change in Energy=-5.238117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732040 0.154010 -2.378075 2 6 0 1.934121 -0.538682 -2.453385 3 1 0 -0.158249 -0.296382 -2.781090 4 1 0 0.746002 1.225533 -2.458404 5 6 0 3.093771 0.001719 -1.910702 6 1 0 1.898475 -1.599750 -2.627063 7 1 0 4.001819 -0.574759 -1.945470 8 1 0 3.253693 1.062128 -1.977886 9 6 0 0.334005 0.069589 -0.402044 10 6 0 1.484014 0.633816 0.135867 11 1 0 -0.588690 0.621911 -0.363044 12 1 0 0.202434 -0.995035 -0.339471 13 6 0 2.697704 -0.039254 0.066610 14 1 0 1.500767 1.698225 0.291796 15 1 0 3.580561 0.439084 0.453436 16 1 0 2.704978 -1.108447 0.172111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389421 0.000000 3 H 1.076053 2.131692 0.000000 4 H 1.074620 2.126995 1.799450 0.000000 5 C 2.412343 1.389721 3.379655 2.703649 0.000000 6 H 2.120906 1.075779 2.439796 3.055956 2.122877 7 H 3.377826 2.129473 4.252284 3.755596 1.076145 8 H 2.709901 2.128372 3.759260 2.558538 1.074503 9 C 2.017488 2.671771 2.456849 2.394695 3.145943 10 C 2.667505 2.877772 3.474325 2.761346 2.679423 11 H 2.454304 3.475783 2.622114 2.556618 4.042325 12 H 2.399311 2.770492 2.565095 3.117093 3.438330 13 C 3.142876 2.680086 4.041284 3.432860 2.017006 14 H 3.178640 3.567572 4.021619 2.890798 3.204184 15 H 4.026512 3.480862 4.998177 4.139088 2.453040 16 H 3.462620 2.795010 4.192722 4.025502 2.392016 6 7 8 9 10 6 H 0.000000 7 H 2.437055 0.000000 8 H 3.056738 1.800040 0.000000 9 C 3.191389 4.031155 3.463089 0.000000 10 C 3.576923 3.483097 2.789832 1.389324 0.000000 11 H 4.030824 5.000886 4.191111 1.076079 2.131937 12 H 2.911239 4.146227 4.028214 1.074546 2.126393 13 C 3.213999 2.456817 2.387913 2.412168 1.389555 14 H 4.422053 4.053034 2.937486 2.120189 1.075900 15 H 4.059032 2.638198 2.531077 3.377647 2.129385 16 H 2.954184 2.539837 3.104025 2.709047 2.127804 11 12 13 14 15 11 H 0.000000 12 H 1.800263 0.000000 13 C 3.379663 2.702737 0.000000 14 H 2.439897 3.055783 2.121838 0.000000 15 H 4.252378 3.754616 1.076048 2.436618 0.000000 16 H 3.758826 2.556816 1.074410 3.056445 1.800178 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 0.954092 -1.217866 -0.266455 2 6 0 1.412351 -0.024273 0.277445 3 1 0 1.269160 -2.148547 0.172241 4 1 0 0.793126 -1.275334 -1.327397 5 6 0 0.995393 1.194031 -0.245248 6 1 0 1.809483 -0.041425 1.277090 7 1 0 1.332367 2.102976 0.222036 8 1 0 0.852398 1.282432 -1.306519 9 6 0 -0.991306 -1.190760 0.267350 10 6 0 -1.410902 0.015923 -0.278611 11 1 0 -1.329716 -2.111904 -0.174146 12 1 0 -0.837515 -1.252216 1.329057 13 6 0 -0.960599 1.221120 0.246354 14 1 0 -1.795456 0.010755 -1.283426 15 1 0 -1.267898 2.139753 -0.222220 16 1 0 -0.820125 1.304456 1.308277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902010 4.0398474 2.4740374 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 231.8084547733 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) = -231.619275148 A.U. after 12 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 -0.000242760 0.000048546 -0.000638154 2 6 -0.000057085 0.000001455 -0.000095541 3 1 0.000101530 -0.000444654 0.000193120 4 1 0.000022886 -0.000171098 0.000386645 5 6 0.000210561 0.000219827 -0.000387402 6 1 0.000101399 -0.000061895 0.000271687 7 1 -0.000038834 -0.000033373 0.000056246 8 1 -0.000362570 -0.000052297 0.000168092 9 6 -0.000179412 0.000056143 0.000317853 10 6 0.000015111 0.000288777 -0.000143792 11 1 0.000239742 0.000325998 -0.000043977 12 1 0.000100118 0.000091087 -0.000509243 13 6 0.000195145 -0.000244593 0.000553765 14 1 0.000083894 -0.000034347 0.000209045 15 1 -0.000001368 0.000029311 0.000065228 16 1 -0.000188359 -0.000018886 -0.000403572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638154 RMS 0.000239302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143056 RMS 0.000051136 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01669 0.00271 0.01028 0.01759 0.01769 Eigenvalues --- 0.02372 0.02639 0.03285 0.03751 0.03974 Eigenvalues --- 0.04148 0.04392 0.04547 0.04573 0.04782 Eigenvalues --- 0.05489 0.05606 0.05702 0.06041 0.06276 Eigenvalues --- 0.06828 0.06911 0.07217 0.08415 0.09480 Eigenvalues --- 0.09769 0.09906 0.11119 0.25093 0.25441 Eigenvalues --- 0.25802 0.26363 0.27124 0.27958 0.28078 Eigenvalues --- 0.28438 0.31494 0.32123 0.32562 0.32958 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R15 R24 1 0.32874 -0.30297 0.24501 0.23925 -0.23813 R22 R7 R16 R26 R23 1 -0.22017 0.18978 0.18116 -0.16075 -0.15983 RFO step: Lambda0=5.865324828D-08 Lambda=-4.20214201D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00466701 RMS(Int)= 0.00003006 Iteration 2 RMS(Cart)= 0.00001560 RMS(Int)= 0.00001673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62563 -0.00004 0.00000 -0.00013 -0.00008 2.62554 R2 2.03344 -0.00002 0.00000 -0.00011 -0.00010 2.03334 R3 2.03074 -0.00004 0.00000 -0.00010 -0.00009 2.03065 R4 3.81250 0.00005 0.00000 0.00510 0.00509 3.81759 R5 5.04085 0.00012 0.00000 0.00841 0.00839 5.04924 R6 4.63796 -0.00001 0.00000 0.00575 0.00575 4.64371 R7 4.53404 -0.00014 0.00000 -0.00186 -0.00186 4.53218 R8 2.62619 0.00001 0.00000 -0.00083 -0.00081 2.62538 R9 2.03293 0.00001 0.00000 0.00012 0.00012 2.03305 R10 5.04892 0.00001 0.00000 0.00644 0.00640 5.05532 R11 5.43820 0.00010 0.00000 -0.00132 -0.00132 5.43688 R12 5.23547 -0.00013 0.00000 0.01251 0.01250 5.24797 R13 5.06463 0.00009 0.00000 -0.00502 -0.00504 5.05959 R14 5.28180 -0.00010 0.00000 -0.01677 -0.01678 5.26503 R15 4.64277 0.00001 0.00000 0.00055 0.00056 4.64334 R16 4.52532 -0.00012 0.00000 0.00345 0.00346 4.52878 R17 5.21819 -0.00004 0.00000 0.02016 0.02015 5.23833 R18 2.03362 -0.00001 0.00000 -0.00002 -0.00001 2.03361 R19 2.03052 -0.00009 0.00000 -0.00005 -0.00005 2.03047 R20 5.06338 0.00006 0.00000 -0.00180 -0.00182 5.06156 R21 3.81159 0.00008 0.00000 0.00304 0.00304 3.81463 R22 4.63557 0.00008 0.00000 0.00030 0.00032 4.63589 R23 4.52025 -0.00004 0.00000 -0.00029 -0.00028 4.51997 R24 4.64271 0.00000 0.00000 -0.00108 -0.00107 4.64164 R25 5.27202 -0.00011 0.00000 -0.00855 -0.00856 5.26346 R26 4.51250 -0.00001 0.00000 0.00405 0.00406 4.51656 R27 2.62544 -0.00004 0.00000 0.00001 0.00004 2.62548 R28 2.03349 -0.00005 0.00000 -0.00003 -0.00001 2.03348 R29 2.03060 0.00003 0.00000 0.00006 0.00007 2.03067 R30 2.62588 0.00005 0.00000 -0.00067 -0.00065 2.62523 R31 2.03316 0.00000 0.00000 0.00002 0.00002 2.03317 R32 2.03344 0.00000 0.00000 -0.00007 -0.00007 2.03337 R33 2.03034 -0.00004 0.00000 -0.00008 -0.00008 2.03026 A1 2.07926 -0.00003 0.00000 -0.00158 -0.00160 2.07766 A2 2.07353 -0.00001 0.00000 0.00107 0.00108 2.07461 A3 2.22071 -0.00002 0.00000 0.00034 0.00026 2.22097 A4 1.98243 0.00010 0.00000 0.00164 0.00165 1.98407 A5 2.29360 -0.00005 0.00000 -0.00379 -0.00384 2.28977 A6 1.51283 0.00003 0.00000 0.00374 0.00378 1.51661 A7 1.50590 -0.00007 0.00000 -0.00844 -0.00841 1.49748 A8 1.44876 -0.00008 0.00000 -0.00560 -0.00557 1.44320 A9 2.14588 -0.00006 0.00000 -0.00106 -0.00111 2.14477 A10 0.85483 -0.00005 0.00000 -0.00184 -0.00182 0.85300 A11 0.86007 0.00001 0.00000 -0.00041 -0.00039 0.85968 A12 0.75966 0.00002 0.00000 -0.00024 -0.00024 0.75942 A13 2.10239 0.00000 0.00000 0.00216 0.00214 2.10453 A14 2.06214 0.00002 0.00000 -0.00025 -0.00024 2.06190 A15 1.67360 0.00001 0.00000 0.00380 0.00378 1.67739 A16 1.86432 0.00000 0.00000 0.00238 0.00235 1.86667 A17 2.06489 -0.00002 0.00000 -0.00139 -0.00138 2.06351 A18 1.68243 -0.00003 0.00000 -0.00016 -0.00018 1.68225 A19 1.86259 0.00001 0.00000 0.00318 0.00314 1.86573 A20 1.90568 0.00000 0.00000 0.00295 0.00295 1.90863 A21 2.14354 -0.00004 0.00000 -0.00162 -0.00163 2.14191 A22 1.51077 -0.00002 0.00000 0.00349 0.00351 1.51428 A23 1.92308 -0.00005 0.00000 -0.00530 -0.00531 1.91777 A24 1.53051 -0.00005 0.00000 -0.00630 -0.00630 1.52422 A25 0.93513 -0.00002 0.00000 0.00032 0.00033 0.93546 A26 1.03604 -0.00002 0.00000 0.00170 0.00171 1.03774 A27 0.77107 0.00001 0.00000 -0.00032 -0.00031 0.77076 A28 0.76846 -0.00001 0.00000 0.00138 0.00138 0.76984 A29 1.03717 0.00001 0.00000 0.00084 0.00085 1.03802 A30 0.95461 0.00000 0.00000 0.00230 0.00230 0.95691 A31 2.07508 -0.00001 0.00000 0.00069 0.00069 2.07577 A32 2.07548 -0.00006 0.00000 0.00120 0.00120 2.07668 A33 2.22846 0.00000 0.00000 -0.00330 -0.00334 2.22512 A34 1.98346 0.00010 0.00000 0.00115 0.00114 1.98461 A35 2.28894 -0.00003 0.00000 -0.00170 -0.00171 2.28723 A36 1.52999 -0.00003 0.00000 -0.00488 -0.00488 1.52511 A37 1.48736 -0.00001 0.00000 0.00062 0.00063 1.48799 A38 1.42505 0.00002 0.00000 0.00362 0.00363 1.42868 A39 2.13727 0.00000 0.00000 0.00165 0.00163 2.13890 A40 0.85135 -0.00001 0.00000 0.00020 0.00020 0.85155 A41 0.85894 -0.00001 0.00000 0.00037 0.00038 0.85932 A42 0.76096 0.00001 0.00000 0.00031 0.00030 0.76126 A43 0.85345 -0.00002 0.00000 -0.00123 -0.00123 0.85222 A44 0.85999 -0.00001 0.00000 -0.00078 -0.00076 0.85922 A45 2.28924 -0.00002 0.00000 -0.00034 -0.00038 2.28886 A46 0.75955 0.00002 0.00000 0.00006 0.00006 0.75961 A47 2.21587 0.00005 0.00000 0.00211 0.00203 2.21789 A48 1.51051 0.00003 0.00000 0.00621 0.00625 1.51676 A49 1.45481 -0.00014 0.00000 -0.00945 -0.00943 1.44537 A50 1.50162 -0.00003 0.00000 -0.00461 -0.00458 1.49704 A51 2.15235 -0.00011 0.00000 -0.00506 -0.00510 2.14725 A52 2.07977 -0.00006 0.00000 -0.00170 -0.00171 2.07806 A53 2.07279 0.00005 0.00000 0.00170 0.00171 2.07450 A54 1.98388 0.00005 0.00000 0.00053 0.00053 1.98440 A55 0.93613 -0.00002 0.00000 -0.00021 -0.00021 0.93592 A56 1.03839 -0.00005 0.00000 0.00056 0.00057 1.03896 A57 1.68316 -0.00002 0.00000 -0.00150 -0.00151 1.68165 A58 1.89539 0.00006 0.00000 0.00729 0.00729 1.90268 A59 0.77246 -0.00002 0.00000 -0.00102 -0.00102 0.77145 A60 0.76935 -0.00003 0.00000 0.00082 0.00082 0.77017 A61 2.13063 0.00004 0.00000 0.00375 0.00374 2.13437 A62 1.03971 -0.00002 0.00000 -0.00060 -0.00059 1.03911 A63 0.95797 -0.00004 0.00000 0.00057 0.00058 0.95855 A64 1.86545 -0.00001 0.00000 0.00068 0.00065 1.86610 A65 1.49906 0.00007 0.00000 0.00848 0.00848 1.50754 A66 1.67676 -0.00004 0.00000 0.00297 0.00294 1.67969 A67 1.91212 0.00003 0.00000 -0.00094 -0.00094 1.91117 A68 1.86928 -0.00007 0.00000 0.00065 0.00061 1.86988 A69 1.51882 0.00004 0.00000 -0.00138 -0.00136 1.51745 A70 2.10247 -0.00002 0.00000 0.00202 0.00199 2.10446 A71 2.06097 0.00003 0.00000 0.00016 0.00017 2.06114 A72 2.06329 0.00000 0.00000 -0.00073 -0.00073 2.06256 A73 0.85072 -0.00001 0.00000 0.00066 0.00066 0.85138 A74 0.85958 -0.00004 0.00000 0.00047 0.00048 0.86006 A75 2.28446 0.00000 0.00000 -0.00025 -0.00027 2.28420 A76 0.76084 0.00001 0.00000 0.00007 0.00006 0.76091 A77 2.22690 -0.00002 0.00000 -0.00149 -0.00152 2.22537 A78 1.52657 0.00001 0.00000 -0.00420 -0.00419 1.52238 A79 1.43025 -0.00003 0.00000 0.00098 0.00100 1.43125 A80 1.48240 0.00005 0.00000 0.00191 0.00193 1.48433 A81 2.14300 -0.00006 0.00000 -0.00149 -0.00151 2.14150 A82 2.07531 -0.00002 0.00000 0.00063 0.00063 2.07594 A83 2.07493 -0.00003 0.00000 0.00107 0.00107 2.07600 A84 1.98397 0.00009 0.00000 0.00130 0.00129 1.98527 D1 -3.11215 0.00006 0.00000 0.00593 0.00595 -3.10620 D2 -0.32266 0.00003 0.00000 0.00729 0.00730 -0.31536 D3 -2.35868 0.00008 0.00000 0.01127 0.01129 -2.34739 D4 -2.00773 0.00008 0.00000 0.01353 0.01355 -1.99419 D5 0.62259 -0.00008 0.00000 0.00336 0.00336 0.62595 D6 -2.87111 -0.00012 0.00000 0.00472 0.00471 -2.86640 D7 1.37606 -0.00006 0.00000 0.00869 0.00870 1.38476 D8 1.72701 -0.00006 0.00000 0.01095 0.01096 1.73797 D9 -1.19411 0.00006 0.00000 0.01033 0.01033 -1.18378 D10 1.59538 0.00003 0.00000 0.01169 0.01168 1.60706 D11 -0.44064 0.00008 0.00000 0.01567 0.01567 -0.42498 D12 -0.08969 0.00008 0.00000 0.01793 0.01793 -0.07177 D13 2.55951 -0.00006 0.00000 -0.00727 -0.00725 2.55227 D14 3.01648 -0.00006 0.00000 -0.00692 -0.00689 3.00958 D15 2.18106 -0.00008 0.00000 -0.01452 -0.01450 2.16656 D16 -1.96088 -0.00007 0.00000 -0.01349 -0.01347 -1.97434 D17 3.07564 0.00005 0.00000 0.01256 0.01255 3.08820 D18 -2.75058 0.00005 0.00000 0.01291 0.01290 -2.73767 D19 2.69719 0.00002 0.00000 0.00531 0.00530 2.70248 D20 -1.44475 0.00003 0.00000 0.00634 0.00633 -1.43842 D21 2.05077 0.00000 0.00000 0.01182 0.01182 2.06259 D22 2.50773 0.00001 0.00000 0.01217 0.01217 2.51991 D23 1.67231 -0.00002 0.00000 0.00457 0.00457 1.67688 D24 -2.46962 -0.00001 0.00000 0.00560 0.00560 -2.46402 D25 3.09598 -0.00002 0.00000 0.00165 0.00163 3.09761 D26 -0.64055 0.00007 0.00000 0.00751 0.00750 -0.63305 D27 1.14900 0.00004 0.00000 0.01146 0.01144 1.16044 D28 0.30703 0.00001 0.00000 0.00006 0.00006 0.30709 D29 2.85369 0.00010 0.00000 0.00592 0.00592 2.85961 D30 -1.63995 0.00007 0.00000 0.00987 0.00986 -1.63009 D31 2.32901 -0.00002 0.00000 0.00296 0.00294 2.33196 D32 -1.40752 0.00007 0.00000 0.00882 0.00881 -1.39871 D33 0.38203 0.00004 0.00000 0.01277 0.01274 0.39478 D34 1.96859 -0.00002 0.00000 0.00553 0.00553 1.97412 D35 -1.76793 0.00007 0.00000 0.01139 0.01140 -1.75654 D36 0.02161 0.00004 0.00000 0.01534 0.01533 0.03695 D37 2.69829 0.00004 0.00000 0.00492 0.00492 2.70321 D38 1.67287 -0.00001 0.00000 0.00386 0.00386 1.67674 D39 2.18055 -0.00007 0.00000 -0.01421 -0.01421 2.16634 D40 -1.43856 0.00000 0.00000 0.00435 0.00435 -1.43422 D41 -2.46398 -0.00005 0.00000 0.00329 0.00329 -2.46069 D42 -1.95631 -0.00011 0.00000 -0.01478 -0.01478 -1.97109 D43 3.07527 0.00007 0.00000 0.01298 0.01298 3.08825 D44 2.04985 0.00002 0.00000 0.01192 0.01192 2.06177 D45 2.55752 -0.00004 0.00000 -0.00616 -0.00615 2.55137 D46 -2.75080 0.00007 0.00000 0.01356 0.01356 -2.73725 D47 2.50696 0.00002 0.00000 0.01250 0.01250 2.51946 D48 3.01464 -0.00004 0.00000 -0.00557 -0.00557 3.00907 D49 -2.41643 -0.00003 0.00000 -0.00065 -0.00065 -2.41708 D50 2.42130 -0.00001 0.00000 -0.00182 -0.00181 2.41949 D51 -3.11720 -0.00007 0.00000 -0.01185 -0.01185 -3.12905 D52 -1.71826 0.00003 0.00000 0.01174 0.01173 -1.70653 D53 3.11948 0.00005 0.00000 0.01057 0.01057 3.13004 D54 -2.41903 -0.00001 0.00000 0.00054 0.00053 -2.41850 D55 3.12311 0.00003 0.00000 0.00879 0.00879 3.13190 D56 1.67766 0.00005 0.00000 0.00763 0.00762 1.68528 D57 2.42234 -0.00001 0.00000 -0.00240 -0.00242 2.41992 D58 0.88328 0.00008 0.00000 0.01113 0.01114 0.89442 D59 -2.71244 0.00000 0.00000 0.00189 0.00188 -2.71056 D60 -1.68369 0.00004 0.00000 0.00143 0.00142 -1.68227 D61 -2.13412 0.00000 0.00000 -0.00895 -0.00896 -2.14307 D62 1.42561 0.00000 0.00000 0.00216 0.00217 1.42778 D63 2.45436 0.00004 0.00000 0.00171 0.00170 2.45606 D64 2.00393 0.00000 0.00000 -0.00868 -0.00867 1.99526 D65 -3.12211 0.00003 0.00000 0.00962 0.00963 -3.11249 D66 -2.09336 0.00007 0.00000 0.00917 0.00916 -2.08420 D67 -2.54379 0.00003 0.00000 -0.00121 -0.00122 -2.54500 D68 2.70069 0.00002 0.00000 0.01102 0.01101 2.71170 D69 -2.55375 0.00006 0.00000 0.01056 0.01055 -2.54320 D70 -3.00417 0.00002 0.00000 0.00018 0.00017 -3.00400 D71 2.04696 0.00003 0.00000 -0.01158 -0.01158 2.03538 D72 -2.54370 0.00001 0.00000 -0.00071 -0.00071 -2.54441 D73 -3.00453 0.00002 0.00000 0.00072 0.00072 -3.00381 D74 -2.13245 -0.00001 0.00000 -0.00923 -0.00924 -2.14168 D75 2.00927 -0.00004 0.00000 -0.01054 -0.01053 1.99874 D76 -3.12171 0.00003 0.00000 0.00947 0.00947 -3.11224 D77 2.70065 0.00003 0.00000 0.01090 0.01090 2.71155 D78 -2.71045 0.00001 0.00000 0.00094 0.00095 -2.70951 D79 1.43126 -0.00002 0.00000 -0.00036 -0.00035 1.43091 D80 -2.09277 0.00006 0.00000 0.00962 0.00961 -2.08316 D81 -2.55360 0.00006 0.00000 0.01105 0.01104 -2.54256 D82 -1.68152 0.00003 0.00000 0.00109 0.00108 -1.68043 D83 2.46020 0.00000 0.00000 -0.00021 -0.00021 2.45999 D84 2.00996 0.00009 0.00000 0.00681 0.00681 2.01677 D85 0.91836 -0.00005 0.00000 -0.00576 -0.00576 0.91261 D86 -0.44269 0.00006 0.00000 0.01715 0.01718 -0.42551 D87 -0.09172 0.00006 0.00000 0.01921 0.01923 -0.07250 D88 -1.19897 0.00006 0.00000 0.01372 0.01374 -1.18523 D89 1.58182 0.00008 0.00000 0.01800 0.01801 1.59983 D90 -2.35354 0.00003 0.00000 0.00761 0.00763 -2.34591 D91 -2.00257 0.00003 0.00000 0.00967 0.00968 -1.99289 D92 -3.10982 0.00003 0.00000 0.00418 0.00420 -3.10562 D93 -0.32903 0.00005 0.00000 0.00846 0.00846 -0.32057 D94 1.37852 -0.00006 0.00000 0.00647 0.00648 1.38499 D95 1.72948 -0.00006 0.00000 0.00853 0.00853 1.73801 D96 0.62223 -0.00007 0.00000 0.00304 0.00304 0.62528 D97 -2.88016 -0.00004 0.00000 0.00732 0.00731 -2.87285 D98 0.38481 0.00002 0.00000 0.01159 0.01158 0.39639 D99 2.32535 0.00000 0.00000 0.00443 0.00441 2.32976 D100 -1.41069 0.00011 0.00000 0.01027 0.01027 -1.40042 D101 0.02401 0.00004 0.00000 0.01430 0.01430 0.03831 D102 1.96455 0.00002 0.00000 0.00714 0.00713 1.97168 D103 -1.77149 0.00012 0.00000 0.01298 0.01299 -1.75850 D104 1.15561 -0.00001 0.00000 0.00858 0.00856 1.16417 D105 3.09615 -0.00003 0.00000 0.00141 0.00140 3.09754 D106 -0.63989 0.00007 0.00000 0.00726 0.00725 -0.63264 D107 -1.62472 -0.00004 0.00000 0.00411 0.00411 -1.62060 D108 0.31583 -0.00006 0.00000 -0.00305 -0.00306 0.31277 D109 2.86297 0.00004 0.00000 0.00279 0.00280 2.86577 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.027029 0.001800 NO RMS Displacement 0.004667 0.001200 NO Predicted change in Energy=-2.113411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731144 0.149045 -2.380266 2 6 0 1.936585 -0.538028 -2.452458 3 1 0 -0.156733 -0.310685 -2.777879 4 1 0 0.738479 1.220076 -2.467125 5 6 0 3.094389 0.007208 -1.911777 6 1 0 1.905990 -1.599674 -2.623952 7 1 0 4.004841 -0.565477 -1.946146 8 1 0 3.248959 1.068616 -1.975236 9 6 0 0.332754 0.075358 -0.401128 10 6 0 1.486141 0.632752 0.136733 11 1 0 -0.585313 0.635393 -0.363099 12 1 0 0.192768 -0.988226 -0.338515 13 6 0 2.697213 -0.044236 0.066708 14 1 0 1.507226 1.696271 0.298165 15 1 0 3.581799 0.429497 0.455147 16 1 0 2.701206 -1.114183 0.164015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389377 0.000000 3 H 1.075998 2.130625 0.000000 4 H 1.074572 2.127581 1.800333 0.000000 5 C 2.413405 1.389291 3.379494 2.707354 0.000000 6 H 2.120769 1.075843 2.437213 3.055923 2.121687 7 H 3.378771 2.129505 4.251517 3.758822 1.076138 8 H 2.710914 2.128702 3.761043 2.562695 1.074479 9 C 2.020181 2.675159 2.457147 2.396525 3.148545 10 C 2.671942 2.877071 3.476214 2.772007 2.678462 11 H 2.457348 3.478838 2.628670 2.553665 4.041439 12 H 2.398328 2.777108 2.555720 3.115345 3.447528 13 C 3.144911 2.677421 4.038276 3.443172 2.018614 14 H 3.189076 3.569646 4.032205 2.909392 3.202477 15 H 4.030441 3.478075 4.997694 4.153210 2.453208 16 H 3.456913 2.786132 4.179492 4.027897 2.391866 6 7 8 9 10 6 H 0.000000 7 H 2.436014 0.000000 8 H 3.056824 1.800684 0.000000 9 C 3.197147 4.035093 3.459571 0.000000 10 C 3.575105 3.481090 2.785304 1.389346 0.000000 11 H 4.039006 5.001764 4.181903 1.076073 2.130906 12 H 2.920996 4.158737 4.031099 1.074582 2.127497 13 C 3.207035 2.456250 2.390062 2.413263 1.389213 14 H 4.422786 4.048520 2.931882 2.120319 1.075908 15 H 4.050521 2.633466 2.534959 3.378597 2.129433 16 H 2.939529 2.540339 3.105002 2.709974 2.128123 11 12 13 14 15 11 H 0.000000 12 H 1.800598 0.000000 13 C 3.379587 2.706948 0.000000 14 H 2.437510 3.056090 2.121086 0.000000 15 H 4.251676 3.758373 1.076012 2.435819 0.000000 16 H 3.760329 2.561379 1.074369 3.056507 1.800875 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 0.952227 -1.223023 -0.261626 2 6 0 1.411527 -0.027646 0.277341 3 1 0 1.260827 -2.151018 0.187109 4 1 0 0.796408 -1.287619 -1.322877 5 6 0 1.000093 1.189881 -0.250370 6 1 0 1.807308 -0.041021 1.277649 7 1 0 1.339806 2.099685 0.213231 8 1 0 0.852957 1.274426 -1.311364 9 6 0 -0.998657 -1.188355 0.261806 10 6 0 -1.410991 0.023657 -0.277905 11 1 0 -1.340521 -2.104184 -0.187993 12 1 0 -0.847367 -1.258737 1.323355 13 6 0 -0.954918 1.224488 0.251164 14 1 0 -1.799451 0.025523 -1.281237 15 1 0 -1.258547 2.146629 -0.212805 16 1 0 -0.807095 1.302302 1.312467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5874520 4.0370831 2.4717767 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 231.7549565365 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) = -231.619304340 A.U. after 11 cycles Convg = 0.3381D-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 -0.000084390 -0.000018343 -0.000287740 2 6 -0.000172025 -0.000147082 -0.000454260 3 1 0.000057065 -0.000225085 0.000018276 4 1 0.000022108 -0.000156917 0.000459315 5 6 0.000135904 0.000185072 -0.000051223 6 1 0.000042887 -0.000048258 0.000291322 7 1 -0.000055860 0.000015986 -0.000051472 8 1 -0.000322147 -0.000090708 0.000080481 9 6 0.000070427 -0.000003376 0.000134849 10 6 -0.000176076 0.000343845 0.000131249 11 1 0.000161853 0.000193873 -0.000057960 12 1 0.000203873 0.000140355 -0.000433144 13 6 0.000253075 -0.000191168 0.000206090 14 1 0.000069393 -0.000012958 0.000038194 15 1 -0.000037695 -0.000019553 0.000179075 16 1 -0.000168393 0.000034316 -0.000203054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459315 RMS 0.000186348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000170017 RMS 0.000045257 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01671 0.00201 0.00989 0.01623 0.01766 Eigenvalues --- 0.02377 0.02643 0.03278 0.03750 0.03971 Eigenvalues --- 0.04146 0.04390 0.04536 0.04579 0.04783 Eigenvalues --- 0.05497 0.05597 0.05700 0.06037 0.06275 Eigenvalues --- 0.06826 0.06889 0.07204 0.08410 0.09479 Eigenvalues --- 0.09760 0.09900 0.11109 0.25124 0.25443 Eigenvalues --- 0.25814 0.26375 0.27143 0.27977 0.28086 Eigenvalues --- 0.28446 0.31494 0.32143 0.32573 0.32955 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R15 R24 1 0.32825 -0.30336 0.24473 0.23915 -0.23820 R22 R7 R16 R26 R23 1 -0.22000 0.18921 0.18081 -0.16082 -0.15974 RFO step: Lambda0=1.900386614D-09 Lambda=-1.92810697D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341025 RMS(Int)= 0.00001602 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000863 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62554 -0.00009 0.00000 -0.00014 -0.00012 2.62542 R2 2.03334 -0.00001 0.00000 -0.00008 -0.00007 2.03327 R3 2.03065 -0.00004 0.00000 -0.00027 -0.00026 2.03038 R4 3.81759 0.00002 0.00000 0.00228 0.00227 3.81986 R5 5.04924 0.00007 0.00000 0.00739 0.00738 5.05662 R6 4.64371 -0.00003 0.00000 0.00269 0.00269 4.64640 R7 4.53218 -0.00015 0.00000 -0.00533 -0.00533 4.52686 R8 2.62538 0.00002 0.00000 -0.00038 -0.00036 2.62501 R9 2.03305 0.00000 0.00000 0.00005 0.00005 2.03310 R10 5.05532 -0.00003 0.00000 0.00373 0.00371 5.05903 R11 5.43688 0.00013 0.00000 0.00157 0.00157 5.43845 R12 5.24797 -0.00017 0.00000 0.00471 0.00471 5.25268 R13 5.05959 0.00011 0.00000 -0.00182 -0.00182 5.05777 R14 5.26503 -0.00003 0.00000 -0.01192 -0.01192 5.25310 R15 4.64334 0.00004 0.00000 0.00090 0.00091 4.64425 R16 4.52878 -0.00015 0.00000 -0.00179 -0.00179 4.52699 R17 5.23833 -0.00008 0.00000 0.01198 0.01197 5.25030 R18 2.03361 -0.00003 0.00000 -0.00016 -0.00016 2.03345 R19 2.03047 -0.00010 0.00000 -0.00023 -0.00022 2.03025 R20 5.06156 0.00004 0.00000 -0.00204 -0.00205 5.05951 R21 3.81463 0.00004 0.00000 0.00168 0.00168 3.81631 R22 4.63589 0.00009 0.00000 0.00177 0.00178 4.63767 R23 4.51997 -0.00003 0.00000 -0.00098 -0.00098 4.51900 R24 4.64164 0.00000 0.00000 -0.00089 -0.00088 4.64076 R25 5.26346 -0.00009 0.00000 -0.00899 -0.00900 5.25446 R26 4.51656 -0.00002 0.00000 0.00179 0.00180 4.51836 R27 2.62548 -0.00010 0.00000 -0.00009 -0.00008 2.62541 R28 2.03348 -0.00004 0.00000 -0.00011 -0.00010 2.03338 R29 2.03067 -0.00003 0.00000 -0.00024 -0.00023 2.03044 R30 2.62523 0.00005 0.00000 -0.00025 -0.00024 2.62500 R31 2.03317 -0.00001 0.00000 -0.00001 -0.00001 2.03316 R32 2.03337 -0.00001 0.00000 -0.00008 -0.00008 2.03328 R33 2.03026 -0.00006 0.00000 -0.00016 -0.00016 2.03011 A1 2.07766 -0.00005 0.00000 -0.00139 -0.00140 2.07626 A2 2.07461 0.00003 0.00000 0.00055 0.00056 2.07517 A3 2.22097 0.00000 0.00000 0.00049 0.00045 2.22142 A4 1.98407 0.00006 0.00000 0.00191 0.00191 1.98598 A5 2.28977 -0.00003 0.00000 -0.00209 -0.00211 2.28766 A6 1.51661 0.00004 0.00000 0.00341 0.00343 1.52004 A7 1.49748 -0.00001 0.00000 -0.00493 -0.00492 1.49256 A8 1.44320 -0.00009 0.00000 -0.00523 -0.00522 1.43797 A9 2.14477 -0.00007 0.00000 -0.00201 -0.00203 2.14274 A10 0.85300 -0.00005 0.00000 -0.00149 -0.00149 0.85152 A11 0.85968 -0.00001 0.00000 -0.00032 -0.00032 0.85936 A12 0.75942 0.00002 0.00000 0.00041 0.00041 0.75983 A13 2.10453 -0.00004 0.00000 0.00045 0.00044 2.10497 A14 2.06190 0.00003 0.00000 0.00020 0.00020 2.06210 A15 1.67739 -0.00001 0.00000 0.00220 0.00219 1.67957 A16 1.86667 -0.00003 0.00000 0.00090 0.00088 1.86755 A17 2.06351 -0.00001 0.00000 -0.00086 -0.00085 2.06265 A18 1.68225 -0.00006 0.00000 -0.00148 -0.00149 1.68076 A19 1.86573 -0.00004 0.00000 0.00108 0.00106 1.86679 A20 1.90863 0.00000 0.00000 0.00202 0.00202 1.91065 A21 2.14191 -0.00003 0.00000 -0.00170 -0.00170 2.14021 A22 1.51428 -0.00001 0.00000 0.00222 0.00223 1.51651 A23 1.91777 -0.00004 0.00000 -0.00444 -0.00444 1.91333 A24 1.52422 -0.00003 0.00000 -0.00507 -0.00507 1.51915 A25 0.93546 -0.00003 0.00000 -0.00014 -0.00013 0.93532 A26 1.03774 -0.00004 0.00000 0.00070 0.00070 1.03844 A27 0.77076 -0.00001 0.00000 -0.00028 -0.00028 0.77048 A28 0.76984 -0.00002 0.00000 0.00066 0.00066 0.77050 A29 1.03802 -0.00002 0.00000 0.00027 0.00028 1.03830 A30 0.95691 -0.00003 0.00000 0.00104 0.00104 0.95795 A31 2.07577 -0.00003 0.00000 0.00020 0.00020 2.07597 A32 2.07668 -0.00007 0.00000 0.00006 0.00007 2.07675 A33 2.22512 0.00001 0.00000 -0.00157 -0.00160 2.22352 A34 1.98461 0.00009 0.00000 0.00131 0.00131 1.98591 A35 2.28723 -0.00001 0.00000 -0.00079 -0.00079 2.28644 A36 1.52511 0.00000 0.00000 -0.00354 -0.00353 1.52157 A37 1.48799 0.00002 0.00000 0.00131 0.00132 1.48932 A38 1.42868 0.00004 0.00000 0.00304 0.00304 1.43172 A39 2.13890 0.00000 0.00000 0.00107 0.00105 2.13995 A40 0.85155 -0.00001 0.00000 0.00008 0.00008 0.85163 A41 0.85932 -0.00001 0.00000 0.00029 0.00030 0.85962 A42 0.76126 0.00000 0.00000 0.00021 0.00021 0.76147 A43 0.85222 -0.00003 0.00000 -0.00090 -0.00089 0.85133 A44 0.85922 0.00000 0.00000 -0.00026 -0.00025 0.85898 A45 2.28886 -0.00004 0.00000 -0.00034 -0.00035 2.28851 A46 0.75961 0.00002 0.00000 0.00049 0.00049 0.76010 A47 2.21789 0.00006 0.00000 0.00263 0.00259 2.22049 A48 1.51676 0.00001 0.00000 0.00428 0.00429 1.52106 A49 1.44537 -0.00010 0.00000 -0.00774 -0.00773 1.43764 A50 1.49704 -0.00003 0.00000 -0.00321 -0.00320 1.49384 A51 2.14725 -0.00008 0.00000 -0.00461 -0.00463 2.14262 A52 2.07806 -0.00006 0.00000 -0.00159 -0.00159 2.07647 A53 2.07450 0.00004 0.00000 0.00095 0.00096 2.07546 A54 1.98440 0.00005 0.00000 0.00113 0.00113 1.98554 A55 0.93592 -0.00004 0.00000 -0.00050 -0.00050 0.93543 A56 1.03896 -0.00006 0.00000 -0.00013 -0.00013 1.03883 A57 1.68165 -0.00003 0.00000 -0.00150 -0.00151 1.68014 A58 1.90268 0.00004 0.00000 0.00527 0.00526 1.90794 A59 0.77145 -0.00002 0.00000 -0.00088 -0.00088 0.77057 A60 0.77017 -0.00003 0.00000 0.00039 0.00040 0.77057 A61 2.13437 0.00002 0.00000 0.00252 0.00252 2.13689 A62 1.03911 -0.00003 0.00000 -0.00072 -0.00072 1.03840 A63 0.95855 -0.00005 0.00000 -0.00022 -0.00022 0.95833 A64 1.86610 -0.00002 0.00000 0.00020 0.00018 1.86629 A65 1.50754 0.00004 0.00000 0.00605 0.00605 1.51360 A66 1.67969 -0.00006 0.00000 0.00079 0.00077 1.68047 A67 1.91117 0.00001 0.00000 -0.00079 -0.00079 1.91038 A68 1.86988 -0.00009 0.00000 -0.00113 -0.00115 1.86873 A69 1.51745 0.00003 0.00000 -0.00121 -0.00121 1.51625 A70 2.10446 -0.00005 0.00000 0.00042 0.00040 2.10486 A71 2.06114 0.00004 0.00000 0.00047 0.00048 2.06162 A72 2.06256 0.00001 0.00000 -0.00030 -0.00030 2.06227 A73 0.85138 -0.00002 0.00000 0.00022 0.00022 0.85161 A74 0.86006 -0.00005 0.00000 -0.00001 0.00000 0.86005 A75 2.28420 0.00002 0.00000 0.00075 0.00074 2.28493 A76 0.76091 0.00000 0.00000 0.00021 0.00021 0.76111 A77 2.22537 -0.00002 0.00000 -0.00135 -0.00138 2.22399 A78 1.52238 0.00004 0.00000 -0.00227 -0.00227 1.52012 A79 1.43125 0.00000 0.00000 0.00124 0.00125 1.43250 A80 1.48433 0.00008 0.00000 0.00307 0.00307 1.48740 A81 2.14150 -0.00003 0.00000 -0.00098 -0.00100 2.14050 A82 2.07594 -0.00002 0.00000 0.00016 0.00016 2.07610 A83 2.07600 -0.00004 0.00000 0.00021 0.00022 2.07622 A84 1.98527 0.00007 0.00000 0.00132 0.00132 1.98658 D1 -3.10620 0.00004 0.00000 0.00416 0.00418 -3.10203 D2 -0.31536 -0.00002 0.00000 0.00332 0.00333 -0.31204 D3 -2.34739 0.00003 0.00000 0.00714 0.00715 -2.34025 D4 -1.99419 0.00002 0.00000 0.00878 0.00879 -1.98540 D5 0.62595 -0.00005 0.00000 0.00160 0.00160 0.62755 D6 -2.86640 -0.00011 0.00000 0.00076 0.00075 -2.86564 D7 1.38476 -0.00006 0.00000 0.00457 0.00457 1.38933 D8 1.73797 -0.00007 0.00000 0.00621 0.00621 1.74418 D9 -1.18378 0.00005 0.00000 0.00839 0.00839 -1.17539 D10 1.60706 -0.00001 0.00000 0.00755 0.00755 1.61460 D11 -0.42498 0.00004 0.00000 0.01136 0.01137 -0.41361 D12 -0.07177 0.00003 0.00000 0.01301 0.01301 -0.05876 D13 2.55227 -0.00003 0.00000 -0.00461 -0.00460 2.54767 D14 3.00958 -0.00002 0.00000 -0.00399 -0.00398 3.00561 D15 2.16656 -0.00004 0.00000 -0.01013 -0.01012 2.15644 D16 -1.97434 -0.00004 0.00000 -0.00932 -0.00931 -1.98366 D17 3.08820 0.00003 0.00000 0.00905 0.00905 3.09724 D18 -2.73767 0.00004 0.00000 0.00967 0.00967 -2.72800 D19 2.70248 0.00001 0.00000 0.00353 0.00353 2.70601 D20 -1.43842 0.00002 0.00000 0.00434 0.00433 -1.43408 D21 2.06259 -0.00002 0.00000 0.00760 0.00761 2.07020 D22 2.51991 -0.00002 0.00000 0.00823 0.00823 2.52813 D23 1.67688 -0.00004 0.00000 0.00209 0.00209 1.67897 D24 -2.46402 -0.00003 0.00000 0.00289 0.00289 -2.46113 D25 3.09761 0.00000 0.00000 0.00175 0.00174 3.09935 D26 -0.63305 0.00002 0.00000 0.00506 0.00505 -0.62800 D27 1.16044 0.00001 0.00000 0.00839 0.00838 1.16881 D28 0.30709 0.00005 0.00000 0.00238 0.00238 0.30947 D29 2.85961 0.00007 0.00000 0.00569 0.00569 2.86531 D30 -1.63009 0.00007 0.00000 0.00903 0.00902 -1.62107 D31 2.33196 0.00001 0.00000 0.00351 0.00350 2.33545 D32 -1.39871 0.00003 0.00000 0.00682 0.00681 -1.39189 D33 0.39478 0.00003 0.00000 0.01015 0.01014 0.40492 D34 1.97412 0.00002 0.00000 0.00534 0.00534 1.97946 D35 -1.75654 0.00004 0.00000 0.00865 0.00865 -1.74789 D36 0.03695 0.00004 0.00000 0.01198 0.01198 0.04892 D37 2.70321 0.00002 0.00000 0.00328 0.00328 2.70649 D38 1.67674 -0.00002 0.00000 0.00203 0.00203 1.67877 D39 2.16634 -0.00003 0.00000 -0.00965 -0.00965 2.15669 D40 -1.43422 -0.00002 0.00000 0.00232 0.00231 -1.43190 D41 -2.46069 -0.00005 0.00000 0.00107 0.00107 -2.45962 D42 -1.97109 -0.00007 0.00000 -0.01061 -0.01061 -1.98170 D43 3.08825 0.00004 0.00000 0.00933 0.00933 3.09758 D44 2.06177 0.00000 0.00000 0.00808 0.00809 2.06986 D45 2.55137 -0.00001 0.00000 -0.00360 -0.00360 2.54778 D46 -2.73725 0.00004 0.00000 0.00985 0.00984 -2.72740 D47 2.51946 0.00000 0.00000 0.00860 0.00860 2.52806 D48 3.00907 -0.00001 0.00000 -0.00308 -0.00308 3.00599 D49 -2.41708 -0.00003 0.00000 -0.00102 -0.00101 -2.41809 D50 2.41949 0.00000 0.00000 -0.00108 -0.00108 2.41841 D51 -3.12905 -0.00004 0.00000 -0.00898 -0.00898 -3.13804 D52 -1.70653 -0.00001 0.00000 0.00811 0.00811 -1.69841 D53 3.13004 0.00002 0.00000 0.00805 0.00805 3.13809 D54 -2.41850 -0.00002 0.00000 0.00015 0.00014 -2.41836 D55 3.13190 0.00002 0.00000 0.00669 0.00669 3.13859 D56 1.68528 0.00005 0.00000 0.00662 0.00662 1.69190 D57 2.41992 0.00001 0.00000 -0.00128 -0.00128 2.41864 D58 0.89442 0.00003 0.00000 0.00781 0.00781 0.90224 D59 -2.71056 0.00002 0.00000 0.00194 0.00194 -2.70862 D60 -1.68227 0.00005 0.00000 0.00213 0.00212 -1.68015 D61 -2.14307 0.00001 0.00000 -0.00707 -0.00708 -2.15015 D62 1.42778 0.00001 0.00000 0.00222 0.00223 1.43001 D63 2.45606 0.00004 0.00000 0.00242 0.00242 2.45848 D64 1.99526 0.00000 0.00000 -0.00679 -0.00679 1.98847 D65 -3.11249 0.00003 0.00000 0.00779 0.00779 -3.10469 D66 -2.08420 0.00006 0.00000 0.00799 0.00798 -2.07622 D67 -2.54500 0.00002 0.00000 -0.00122 -0.00122 -2.54622 D68 2.71170 0.00002 0.00000 0.00843 0.00844 2.72014 D69 -2.54320 0.00005 0.00000 0.00863 0.00862 -2.53457 D70 -3.00400 0.00001 0.00000 -0.00057 -0.00058 -3.00458 D71 2.03538 0.00005 0.00000 -0.00676 -0.00676 2.02862 D72 -2.54441 0.00001 0.00000 -0.00147 -0.00147 -2.54588 D73 -3.00381 0.00001 0.00000 -0.00062 -0.00062 -3.00443 D74 -2.14168 0.00000 0.00000 -0.00792 -0.00792 -2.14960 D75 1.99874 -0.00002 0.00000 -0.00855 -0.00855 1.99019 D76 -3.11224 0.00003 0.00000 0.00754 0.00754 -3.10469 D77 2.71155 0.00003 0.00000 0.00840 0.00840 2.71995 D78 -2.70951 0.00002 0.00000 0.00109 0.00109 -2.70841 D79 1.43091 0.00000 0.00000 0.00046 0.00046 1.43138 D80 -2.08316 0.00004 0.00000 0.00765 0.00765 -2.07551 D81 -2.54256 0.00004 0.00000 0.00851 0.00850 -2.53406 D82 -1.68043 0.00003 0.00000 0.00120 0.00120 -1.67923 D83 2.45999 0.00001 0.00000 0.00057 0.00057 2.46056 D84 2.01677 0.00009 0.00000 0.00677 0.00677 2.02354 D85 0.91261 -0.00006 0.00000 -0.00512 -0.00512 0.90749 D86 -0.42551 0.00002 0.00000 0.01210 0.01211 -0.41340 D87 -0.07250 0.00001 0.00000 0.01375 0.01376 -0.05873 D88 -1.18523 0.00003 0.00000 0.01006 0.01008 -1.17515 D89 1.59983 0.00001 0.00000 0.01184 0.01185 1.61167 D90 -2.34591 0.00002 0.00000 0.00490 0.00491 -2.34099 D91 -1.99289 0.00001 0.00000 0.00656 0.00656 -1.98633 D92 -3.10562 0.00003 0.00000 0.00286 0.00287 -3.10275 D93 -0.32057 0.00001 0.00000 0.00464 0.00465 -0.31592 D94 1.38499 -0.00004 0.00000 0.00362 0.00363 1.38862 D95 1.73801 -0.00005 0.00000 0.00528 0.00528 1.74329 D96 0.62528 -0.00003 0.00000 0.00159 0.00159 0.62687 D97 -2.87285 -0.00005 0.00000 0.00337 0.00336 -2.86949 D98 0.39639 0.00001 0.00000 0.00910 0.00910 0.40549 D99 2.32976 0.00003 0.00000 0.00457 0.00457 2.33433 D100 -1.40042 0.00006 0.00000 0.00809 0.00809 -1.39233 D101 0.03831 0.00003 0.00000 0.01108 0.01108 0.04939 D102 1.97168 0.00004 0.00000 0.00656 0.00655 1.97823 D103 -1.75850 0.00007 0.00000 0.01008 0.01008 -1.74843 D104 1.16417 -0.00002 0.00000 0.00582 0.00582 1.16999 D105 3.09754 -0.00001 0.00000 0.00129 0.00129 3.09883 D106 -0.63264 0.00002 0.00000 0.00482 0.00481 -0.62783 D107 -1.62060 -0.00001 0.00000 0.00389 0.00389 -1.61671 D108 0.31277 0.00000 0.00000 -0.00064 -0.00064 0.31213 D109 2.86577 0.00003 0.00000 0.00288 0.00288 2.86866 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.019550 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in Energy=-9.683070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730422 0.145030 -2.381844 2 6 0 1.938074 -0.538190 -2.452375 3 1 0 -0.155635 -0.321030 -2.776031 4 1 0 0.733553 1.215686 -2.471807 5 6 0 3.093991 0.011100 -1.912253 6 1 0 1.911211 -1.600358 -2.621415 7 1 0 4.006490 -0.558147 -1.946860 8 1 0 3.243364 1.073289 -1.973041 9 6 0 0.332791 0.079882 -0.401026 10 6 0 1.487939 0.632574 0.137802 11 1 0 -0.581991 0.645215 -0.363691 12 1 0 0.187744 -0.982958 -0.339392 13 6 0 2.696937 -0.047771 0.066957 14 1 0 1.512363 1.695473 0.302759 15 1 0 3.582657 0.422104 0.457372 16 1 0 2.697535 -1.118190 0.158032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389313 0.000000 3 H 1.075961 2.129678 0.000000 4 H 1.074433 2.127752 1.801306 0.000000 5 C 2.413485 1.389098 3.378829 2.708467 0.000000 6 H 2.120858 1.075870 2.435659 3.056037 2.121008 7 H 3.378800 2.129386 4.250533 3.759543 1.076055 8 H 2.709920 2.128475 3.760600 2.562849 1.074361 9 C 2.021385 2.677122 2.457629 2.395579 3.148454 10 C 2.675846 2.877903 3.478666 2.778341 2.677379 11 H 2.458771 3.480485 2.633400 2.549559 4.038934 12 H 2.395510 2.779600 2.548189 3.111132 3.450843 13 C 3.146583 2.676456 4.036634 3.449134 2.019502 14 H 3.197250 3.572289 4.040725 2.921466 3.200772 15 H 4.034001 3.477563 4.998196 4.162602 2.454148 16 H 3.451990 2.779822 4.169505 4.027438 2.391350 6 7 8 9 10 6 H 0.000000 7 H 2.435451 0.000000 8 H 3.056699 1.801285 0.000000 9 C 3.200741 4.036427 3.453914 0.000000 10 C 3.574691 3.479472 2.780540 1.389306 0.000000 11 H 4.044251 5.000866 4.172121 1.076021 2.129851 12 H 2.925602 4.165002 4.029116 1.074461 2.127949 13 C 3.202379 2.455783 2.391014 2.413398 1.389088 14 H 4.424068 4.044782 2.926217 2.120576 1.075901 15 H 4.045122 2.630752 2.538910 3.378697 2.129381 16 H 2.928501 2.541177 3.105154 2.709232 2.128076 11 12 13 14 15 11 H 0.000000 12 H 1.801119 0.000000 13 C 3.378914 2.708459 0.000000 14 H 2.435881 3.056300 2.120783 0.000000 15 H 4.250672 3.759584 1.075968 2.435465 0.000000 16 H 3.759931 2.562181 1.074286 3.056515 1.801541 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 0.964471 -1.216098 -0.258081 2 6 0 1.411949 -0.014588 0.277012 3 1 0 1.279406 -2.138644 0.197348 4 1 0 0.811118 -1.286815 -1.319160 5 6 0 0.989507 1.197255 -0.254564 6 1 0 1.806618 -0.020396 1.277861 7 1 0 1.321632 2.111672 0.205249 8 1 0 0.837628 1.275894 -1.315225 9 6 0 -0.989845 -1.196960 0.257944 10 6 0 -1.411956 0.013691 -0.277142 11 1 0 -1.324131 -2.112849 -0.197272 12 1 0 -0.837817 -1.271163 1.319004 13 6 0 -0.964569 1.216304 0.254960 14 1 0 -1.803345 0.016243 -1.279325 15 1 0 -1.276816 2.137553 -0.204940 16 1 0 -0.811632 1.290882 1.315686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5878373 4.0345938 2.4706748 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 231.7363830242 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) = -231.619316638 A.U. after 10 cycles Convg = 0.8551D-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 0.000063569 -0.000047753 -0.000077668 2 6 -0.000207065 -0.000132945 -0.000365213 3 1 -0.000030273 -0.000007422 -0.000046989 4 1 -0.000004227 -0.000104013 0.000316159 5 6 0.000123212 0.000103073 0.000110149 6 1 -0.000001229 -0.000029002 0.000213797 7 1 0.000013999 0.000063089 -0.000089537 8 1 -0.000192743 -0.000064006 -0.000016280 9 6 0.000107225 -0.000025649 0.000089523 10 6 -0.000211465 0.000241440 0.000070802 11 1 0.000026483 0.000044665 -0.000081280 12 1 0.000169440 0.000107621 -0.000229467 13 6 0.000205401 -0.000099532 -0.000044619 14 1 0.000041603 -0.000004793 -0.000028676 15 1 -0.000000496 -0.000083646 0.000192202 16 1 -0.000103433 0.000038874 -0.000012902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365213 RMS 0.000129250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116032 RMS 0.000029187 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01671 0.00202 0.00967 0.01538 0.01767 Eigenvalues --- 0.02378 0.02651 0.03270 0.03749 0.03962 Eigenvalues --- 0.04141 0.04389 0.04494 0.04581 0.04780 Eigenvalues --- 0.05482 0.05593 0.05693 0.06035 0.06274 Eigenvalues --- 0.06829 0.06878 0.07195 0.08396 0.09474 Eigenvalues --- 0.09752 0.09896 0.11101 0.25146 0.25446 Eigenvalues --- 0.25829 0.26375 0.27155 0.27988 0.28086 Eigenvalues --- 0.28450 0.31487 0.32148 0.32578 0.32954 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R15 R24 1 0.32795 -0.30371 0.24494 0.23902 -0.23870 R22 R7 R16 R26 R23 1 -0.21970 0.18770 0.18025 -0.16038 -0.15983 RFO step: Lambda0=3.281238608D-08 Lambda=-4.67844084D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123577 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 -0.00006 0.00000 0.00004 0.00004 2.62546 R2 2.03327 0.00002 0.00000 0.00004 0.00004 2.03332 R3 2.03038 -0.00003 0.00000 -0.00023 -0.00023 2.03016 R4 3.81986 0.00000 0.00000 -0.00038 -0.00038 3.81949 R5 5.05662 0.00002 0.00000 0.00258 0.00258 5.05920 R6 4.64640 -0.00003 0.00000 -0.00029 -0.00029 4.64612 R7 4.52686 -0.00008 0.00000 -0.00399 -0.00399 4.52287 R8 2.62501 0.00007 0.00000 0.00004 0.00004 2.62505 R9 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 R10 5.05903 -0.00003 0.00000 0.00066 0.00066 5.05969 R11 5.43845 0.00006 0.00000 0.00137 0.00137 5.43982 R12 5.25268 -0.00012 0.00000 -0.00067 -0.00067 5.25201 R13 5.05777 0.00007 0.00000 0.00020 0.00020 5.05797 R14 5.25310 0.00002 0.00000 -0.00397 -0.00397 5.24913 R15 4.64425 0.00003 0.00000 0.00012 0.00012 4.64436 R16 4.52699 -0.00010 0.00000 -0.00310 -0.00310 4.52389 R17 5.25030 -0.00008 0.00000 0.00225 0.00225 5.25255 R18 2.03345 0.00000 0.00000 -0.00005 -0.00004 2.03340 R19 2.03025 -0.00007 0.00000 -0.00016 -0.00016 2.03009 R20 5.05951 0.00003 0.00000 -0.00081 -0.00081 5.05870 R21 3.81631 0.00000 0.00000 0.00085 0.00085 3.81715 R22 4.63767 0.00006 0.00000 0.00196 0.00196 4.63963 R23 4.51900 0.00000 0.00000 -0.00009 -0.00009 4.51891 R24 4.64076 0.00001 0.00000 0.00039 0.00039 4.64115 R25 5.25446 -0.00004 0.00000 -0.00444 -0.00444 5.25002 R26 4.51836 0.00000 0.00000 0.00054 0.00054 4.51890 R27 2.62541 -0.00007 0.00000 0.00005 0.00005 2.62546 R28 2.03338 0.00000 0.00000 -0.00002 -0.00002 2.03337 R29 2.03044 -0.00004 0.00000 -0.00025 -0.00025 2.03018 R30 2.62500 0.00008 0.00000 0.00007 0.00007 2.62506 R31 2.03316 -0.00001 0.00000 -0.00003 -0.00003 2.03313 R32 2.03328 0.00001 0.00000 0.00004 0.00004 2.03333 R33 2.03011 -0.00005 0.00000 -0.00010 -0.00010 2.03001 A1 2.07626 -0.00002 0.00000 -0.00026 -0.00026 2.07600 A2 2.07517 0.00003 0.00000 0.00012 0.00012 2.07529 A3 2.22142 0.00001 0.00000 0.00047 0.00047 2.22189 A4 1.98598 0.00001 0.00000 0.00057 0.00057 1.98655 A5 2.28766 -0.00001 0.00000 -0.00028 -0.00028 2.28738 A6 1.52004 0.00001 0.00000 0.00115 0.00116 1.52119 A7 1.49256 0.00001 0.00000 -0.00095 -0.00095 1.49161 A8 1.43797 -0.00005 0.00000 -0.00229 -0.00228 1.43569 A9 2.14274 -0.00005 0.00000 -0.00122 -0.00122 2.14152 A10 0.85152 -0.00002 0.00000 -0.00036 -0.00036 0.85116 A11 0.85936 -0.00002 0.00000 -0.00006 -0.00006 0.85930 A12 0.75983 0.00001 0.00000 0.00044 0.00044 0.76027 A13 2.10497 -0.00002 0.00000 -0.00034 -0.00034 2.10463 A14 2.06210 0.00002 0.00000 0.00022 0.00022 2.06232 A15 1.67957 0.00000 0.00000 0.00043 0.00043 1.68001 A16 1.86755 -0.00002 0.00000 -0.00016 -0.00017 1.86738 A17 2.06265 -0.00001 0.00000 -0.00020 -0.00020 2.06245 A18 1.68076 -0.00003 0.00000 -0.00088 -0.00088 1.67987 A19 1.86679 -0.00003 0.00000 0.00004 0.00003 1.86683 A20 1.91065 -0.00001 0.00000 0.00052 0.00052 1.91117 A21 2.14021 -0.00002 0.00000 -0.00088 -0.00088 2.13932 A22 1.51651 -0.00001 0.00000 0.00049 0.00049 1.51700 A23 1.91333 -0.00003 0.00000 -0.00187 -0.00187 1.91146 A24 1.51915 -0.00002 0.00000 -0.00204 -0.00204 1.51710 A25 0.93532 -0.00001 0.00000 -0.00015 -0.00015 0.93518 A26 1.03844 -0.00003 0.00000 0.00002 0.00002 1.03846 A27 0.77048 -0.00002 0.00000 -0.00009 -0.00009 0.77039 A28 0.77050 -0.00001 0.00000 0.00009 0.00009 0.77060 A29 1.03830 -0.00001 0.00000 -0.00006 -0.00005 1.03824 A30 0.95795 -0.00002 0.00000 0.00003 0.00003 0.95798 A31 2.07597 0.00000 0.00000 0.00030 0.00030 2.07627 A32 2.07675 -0.00007 0.00000 -0.00053 -0.00053 2.07623 A33 2.22352 0.00001 0.00000 -0.00046 -0.00047 2.22306 A34 1.98591 0.00006 0.00000 0.00055 0.00055 1.98647 A35 2.28644 0.00002 0.00000 0.00009 0.00009 2.28653 A36 1.52157 0.00000 0.00000 -0.00133 -0.00133 1.52025 A37 1.48932 0.00003 0.00000 0.00119 0.00119 1.49050 A38 1.43172 0.00005 0.00000 0.00149 0.00149 1.43321 A39 2.13995 0.00002 0.00000 0.00026 0.00025 2.14021 A40 0.85163 0.00001 0.00000 0.00004 0.00004 0.85168 A41 0.85962 -0.00001 0.00000 0.00003 0.00004 0.85966 A42 0.76147 0.00000 0.00000 -0.00011 -0.00011 0.76136 A43 0.85133 -0.00001 0.00000 -0.00014 -0.00014 0.85119 A44 0.85898 0.00000 0.00000 0.00013 0.00014 0.85911 A45 2.28851 -0.00003 0.00000 -0.00016 -0.00016 2.28835 A46 0.76010 0.00001 0.00000 0.00035 0.00035 0.76045 A47 2.22049 0.00003 0.00000 0.00140 0.00140 2.22189 A48 1.52106 -0.00002 0.00000 0.00097 0.00097 1.52203 A49 1.43764 -0.00003 0.00000 -0.00281 -0.00281 1.43484 A50 1.49384 -0.00003 0.00000 -0.00102 -0.00102 1.49282 A51 2.14262 -0.00003 0.00000 -0.00185 -0.00185 2.14077 A52 2.07647 -0.00002 0.00000 -0.00035 -0.00035 2.07612 A53 2.07546 0.00000 0.00000 0.00004 0.00004 2.07550 A54 1.98554 0.00003 0.00000 0.00057 0.00057 1.98610 A55 0.93543 -0.00001 0.00000 -0.00026 -0.00026 0.93517 A56 1.03883 -0.00004 0.00000 -0.00029 -0.00029 1.03853 A57 1.68014 -0.00001 0.00000 -0.00054 -0.00054 1.67961 A58 1.90794 0.00001 0.00000 0.00178 0.00178 1.90972 A59 0.77057 -0.00001 0.00000 -0.00027 -0.00027 0.77030 A60 0.77057 -0.00002 0.00000 0.00004 0.00004 0.77061 A61 2.13689 0.00000 0.00000 0.00079 0.00079 2.13767 A62 1.03840 0.00000 0.00000 -0.00030 -0.00030 1.03810 A63 0.95833 -0.00002 0.00000 -0.00038 -0.00038 0.95795 A64 1.86629 -0.00001 0.00000 0.00015 0.00015 1.86644 A65 1.51360 0.00001 0.00000 0.00197 0.00197 1.51557 A66 1.68047 -0.00002 0.00000 -0.00028 -0.00029 1.68018 A67 1.91038 0.00000 0.00000 -0.00037 -0.00037 1.91001 A68 1.86873 -0.00005 0.00000 -0.00111 -0.00112 1.86761 A69 1.51625 0.00001 0.00000 -0.00056 -0.00056 1.51569 A70 2.10486 -0.00002 0.00000 -0.00028 -0.00029 2.10458 A71 2.06162 0.00002 0.00000 0.00034 0.00034 2.06196 A72 2.06227 0.00000 0.00000 0.00000 0.00000 2.06226 A73 0.85161 0.00000 0.00000 0.00003 0.00003 0.85163 A74 0.86005 -0.00003 0.00000 -0.00023 -0.00023 0.85983 A75 2.28493 0.00004 0.00000 0.00082 0.00082 2.28576 A76 0.76111 0.00000 0.00000 0.00002 0.00002 0.76114 A77 2.22399 -0.00001 0.00000 -0.00078 -0.00078 2.22321 A78 1.52012 0.00002 0.00000 -0.00059 -0.00059 1.51953 A79 1.43250 0.00003 0.00000 0.00095 0.00095 1.43345 A80 1.48740 0.00007 0.00000 0.00216 0.00216 1.48957 A81 2.14050 0.00000 0.00000 -0.00023 -0.00024 2.14026 A82 2.07610 0.00000 0.00000 0.00028 0.00028 2.07638 A83 2.07622 -0.00005 0.00000 -0.00025 -0.00024 2.07597 A84 1.98658 0.00003 0.00000 0.00030 0.00030 1.98688 D1 -3.10203 0.00001 0.00000 0.00090 0.00090 -3.10113 D2 -0.31204 -0.00003 0.00000 -0.00017 -0.00017 -0.31220 D3 -2.34025 0.00000 0.00000 0.00171 0.00171 -2.33854 D4 -1.98540 -0.00001 0.00000 0.00228 0.00228 -1.98312 D5 0.62755 -0.00003 0.00000 -0.00007 -0.00007 0.62748 D6 -2.86564 -0.00007 0.00000 -0.00114 -0.00114 -2.86678 D7 1.38933 -0.00004 0.00000 0.00074 0.00074 1.39007 D8 1.74418 -0.00005 0.00000 0.00131 0.00131 1.74549 D9 -1.17539 0.00002 0.00000 0.00281 0.00281 -1.17258 D10 1.61460 -0.00003 0.00000 0.00174 0.00174 1.61635 D11 -0.41361 0.00000 0.00000 0.00362 0.00362 -0.40999 D12 -0.05876 0.00000 0.00000 0.00419 0.00419 -0.05457 D13 2.54767 0.00001 0.00000 -0.00071 -0.00071 2.54696 D14 3.00561 0.00001 0.00000 -0.00031 -0.00031 3.00529 D15 2.15644 0.00000 0.00000 -0.00282 -0.00282 2.15362 D16 -1.98366 0.00000 0.00000 -0.00245 -0.00245 -1.98611 D17 3.09724 0.00001 0.00000 0.00294 0.00294 3.10018 D18 -2.72800 0.00001 0.00000 0.00334 0.00334 -2.72467 D19 2.70601 0.00001 0.00000 0.00083 0.00083 2.70684 D20 -1.43408 0.00000 0.00000 0.00120 0.00120 -1.43289 D21 2.07020 -0.00002 0.00000 0.00212 0.00212 2.07232 D22 2.52813 -0.00002 0.00000 0.00251 0.00251 2.53065 D23 1.67897 -0.00002 0.00000 0.00000 0.00000 1.67897 D24 -2.46113 -0.00003 0.00000 0.00037 0.00037 -2.46075 D25 3.09935 0.00002 0.00000 0.00108 0.00108 3.10044 D26 -0.62800 0.00000 0.00000 0.00187 0.00187 -0.62613 D27 1.16881 0.00001 0.00000 0.00322 0.00322 1.17203 D28 0.30947 0.00005 0.00000 0.00207 0.00207 0.31154 D29 2.86531 0.00004 0.00000 0.00285 0.00285 2.86816 D30 -1.62107 0.00005 0.00000 0.00421 0.00420 -1.61686 D31 2.33545 0.00002 0.00000 0.00204 0.00204 2.33749 D32 -1.39189 0.00001 0.00000 0.00282 0.00282 -1.38907 D33 0.40492 0.00002 0.00000 0.00418 0.00417 0.40909 D34 1.97946 0.00002 0.00000 0.00260 0.00260 1.98206 D35 -1.74789 0.00001 0.00000 0.00338 0.00338 -1.74451 D36 0.04892 0.00002 0.00000 0.00473 0.00473 0.05366 D37 2.70649 0.00001 0.00000 0.00067 0.00067 2.70716 D38 1.67877 0.00000 0.00000 0.00018 0.00018 1.67895 D39 2.15669 0.00001 0.00000 -0.00267 -0.00267 2.15402 D40 -1.43190 -0.00002 0.00000 0.00020 0.00020 -1.43171 D41 -2.45962 -0.00003 0.00000 -0.00030 -0.00030 -2.45992 D42 -1.98170 -0.00002 0.00000 -0.00314 -0.00314 -1.98484 D43 3.09758 0.00002 0.00000 0.00295 0.00295 3.10052 D44 2.06986 0.00000 0.00000 0.00245 0.00245 2.07231 D45 2.54778 0.00002 0.00000 -0.00039 -0.00039 2.54739 D46 -2.72740 0.00001 0.00000 0.00317 0.00317 -2.72423 D47 2.52806 0.00000 0.00000 0.00268 0.00268 2.53074 D48 3.00599 0.00001 0.00000 -0.00017 -0.00017 3.00582 D49 -2.41809 -0.00001 0.00000 -0.00052 -0.00051 -2.41861 D50 2.41841 0.00000 0.00000 -0.00008 -0.00008 2.41833 D51 -3.13804 -0.00001 0.00000 -0.00321 -0.00321 -3.14125 D52 -1.69841 -0.00001 0.00000 0.00257 0.00257 -1.69585 D53 3.13809 0.00000 0.00000 0.00300 0.00300 3.14109 D54 -2.41836 -0.00001 0.00000 -0.00013 -0.00013 -2.41849 D55 3.13859 0.00000 0.00000 0.00252 0.00252 3.14111 D56 1.69190 0.00002 0.00000 0.00296 0.00296 1.69486 D57 2.41864 0.00000 0.00000 -0.00017 -0.00017 2.41847 D58 0.90224 0.00000 0.00000 0.00230 0.00230 0.90454 D59 -2.70862 0.00002 0.00000 0.00119 0.00119 -2.70743 D60 -1.68015 0.00003 0.00000 0.00133 0.00133 -1.67882 D61 -2.15015 0.00000 0.00000 -0.00319 -0.00319 -2.15334 D62 1.43001 0.00002 0.00000 0.00141 0.00141 1.43141 D63 2.45848 0.00003 0.00000 0.00155 0.00155 2.46002 D64 1.98847 -0.00001 0.00000 -0.00297 -0.00297 1.98550 D65 -3.10469 0.00002 0.00000 0.00331 0.00331 -3.10138 D66 -2.07622 0.00003 0.00000 0.00345 0.00345 -2.07277 D67 -2.54622 0.00000 0.00000 -0.00107 -0.00107 -2.54729 D68 2.72014 0.00002 0.00000 0.00334 0.00334 2.72348 D69 -2.53457 0.00003 0.00000 0.00348 0.00348 -2.53109 D70 -3.00458 0.00000 0.00000 -0.00104 -0.00104 -3.00562 D71 2.02862 0.00002 0.00000 -0.00159 -0.00159 2.02703 D72 -2.54588 0.00000 0.00000 -0.00137 -0.00137 -2.54725 D73 -3.00443 0.00000 0.00000 -0.00118 -0.00118 -3.00561 D74 -2.14960 0.00000 0.00000 -0.00370 -0.00370 -2.15330 D75 1.99019 -0.00002 0.00000 -0.00381 -0.00381 1.98638 D76 -3.10469 0.00003 0.00000 0.00318 0.00318 -3.10151 D77 2.71995 0.00003 0.00000 0.00337 0.00337 2.72331 D78 -2.70841 0.00003 0.00000 0.00085 0.00085 -2.70756 D79 1.43138 0.00001 0.00000 0.00074 0.00074 1.43212 D80 -2.07551 0.00002 0.00000 0.00299 0.00299 -2.07253 D81 -2.53406 0.00002 0.00000 0.00317 0.00317 -2.53089 D82 -1.67923 0.00002 0.00000 0.00066 0.00066 -1.67857 D83 2.46056 0.00001 0.00000 0.00055 0.00055 2.46110 D84 2.02354 0.00005 0.00000 0.00314 0.00315 2.02669 D85 0.90749 -0.00005 0.00000 -0.00232 -0.00232 0.90516 D86 -0.41340 -0.00001 0.00000 0.00372 0.00372 -0.40968 D87 -0.05873 -0.00001 0.00000 0.00440 0.00440 -0.05433 D88 -1.17515 0.00000 0.00000 0.00304 0.00304 -1.17211 D89 1.61167 -0.00001 0.00000 0.00323 0.00323 1.61490 D90 -2.34099 0.00001 0.00000 0.00136 0.00136 -2.33963 D91 -1.98633 0.00001 0.00000 0.00204 0.00204 -1.98428 D92 -3.10275 0.00002 0.00000 0.00068 0.00068 -3.10206 D93 -0.31592 0.00001 0.00000 0.00087 0.00087 -0.31505 D94 1.38862 -0.00003 0.00000 0.00071 0.00071 1.38933 D95 1.74329 -0.00003 0.00000 0.00139 0.00139 1.74468 D96 0.62687 -0.00002 0.00000 0.00003 0.00003 0.62690 D97 -2.86949 -0.00003 0.00000 0.00021 0.00021 -2.86928 D98 0.40549 0.00001 0.00000 0.00374 0.00374 0.40922 D99 2.33433 0.00003 0.00000 0.00244 0.00244 2.33677 D100 -1.39233 0.00002 0.00000 0.00316 0.00316 -1.38917 D101 0.04939 0.00002 0.00000 0.00439 0.00439 0.05378 D102 1.97823 0.00004 0.00000 0.00309 0.00309 1.98132 D103 -1.74843 0.00002 0.00000 0.00381 0.00381 -1.74462 D104 1.16999 0.00000 0.00000 0.00221 0.00221 1.17220 D105 3.09883 0.00002 0.00000 0.00092 0.00091 3.09974 D106 -0.62783 0.00000 0.00000 0.00163 0.00163 -0.62620 D107 -1.61671 0.00001 0.00000 0.00196 0.00196 -1.61475 D108 0.31213 0.00003 0.00000 0.00066 0.00066 0.31279 D109 2.86866 0.00001 0.00000 0.00138 0.00138 2.87004 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005957 0.001800 NO RMS Displacement 0.001236 0.001200 NO Predicted change in Energy=-2.322027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730133 0.143462 -2.382210 2 6 0 1.938466 -0.538622 -2.452502 3 1 0 -0.155493 -0.324183 -2.775551 4 1 0 0.732104 1.213974 -2.472467 5 6 0 3.093625 0.012368 -1.912438 6 1 0 1.912833 -1.601038 -2.620155 7 1 0 4.007208 -0.555069 -1.947426 8 1 0 3.240342 1.074892 -1.972380 9 6 0 0.333165 0.081595 -0.401356 10 6 0 1.488679 0.632855 0.138220 11 1 0 -0.580749 0.648340 -0.364416 12 1 0 0.187025 -0.980998 -0.340403 13 6 0 2.696891 -0.048945 0.067219 14 1 0 1.514362 1.695564 0.304098 15 1 0 3.583122 0.419009 0.458841 16 1 0 2.695732 -1.119496 0.156112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389333 0.000000 3 H 1.075984 2.129556 0.000000 4 H 1.074313 2.127745 1.801559 0.000000 5 C 2.413289 1.389119 3.378608 2.708186 0.000000 6 H 2.121008 1.075868 2.435668 3.056179 2.120898 7 H 3.378787 2.129570 4.250550 3.759188 1.076031 8 H 2.708629 2.128104 3.759546 2.561385 1.074279 9 C 2.021186 2.677473 2.457690 2.393937 3.147745 10 C 2.677211 2.878629 3.479839 2.779531 2.676948 11 H 2.458619 3.480722 2.634429 2.547038 4.037556 12 H 2.393398 2.779246 2.545323 3.108169 3.450565 13 C 3.147198 2.676562 4.036481 3.450414 2.019950 14 H 3.200045 3.573555 4.043764 2.924580 3.200040 15 H 4.035720 3.478199 4.999086 4.165674 2.455184 16 H 3.449887 2.777722 4.166132 4.026208 2.391305 6 7 8 9 10 6 H 0.000000 7 H 2.435779 0.000000 8 H 3.056549 1.801521 0.000000 9 C 3.201511 4.036616 3.450570 0.000000 10 C 3.574747 3.479090 2.778192 1.389331 0.000000 11 H 4.045493 5.000346 4.167521 1.076012 2.129651 12 H 2.925771 4.166262 4.026510 1.074327 2.127888 13 C 3.200893 2.455990 2.391299 2.413255 1.389124 14 H 4.424660 4.043388 2.923456 2.120798 1.075884 15 H 4.043596 2.630360 2.541360 3.378758 2.129605 16 H 2.924461 2.542326 3.105224 2.708342 2.127917 11 12 13 14 15 11 H 0.000000 12 H 1.801332 0.000000 13 C 3.378674 2.708192 0.000000 14 H 2.435791 3.056336 2.120801 0.000000 15 H 4.250666 3.759294 1.075990 2.435838 0.000000 16 H 3.759192 2.561118 1.074236 3.056485 1.801695 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 0.973121 -1.209974 -0.256794 2 6 0 1.412352 -0.004783 0.276907 3 1 0 1.294020 -2.129667 0.200294 4 1 0 0.819983 -1.283012 -1.317625 5 6 0 0.981142 1.203301 -0.256236 6 1 0 1.806348 -0.006350 1.278035 7 1 0 1.307438 2.120862 0.201429 8 1 0 0.827006 1.278363 -1.316747 9 6 0 -0.981750 -1.203418 0.256656 10 6 0 -1.412488 0.004903 -0.276886 11 1 0 -1.309821 -2.120878 -0.199895 12 1 0 -0.828463 -1.277711 1.317392 13 6 0 -0.972664 1.209820 0.256402 14 1 0 -1.804842 0.006153 -1.278676 15 1 0 -1.291877 2.129750 -0.201406 16 1 0 -0.818065 1.283386 1.316907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886049 4.0337506 2.4705220 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 231.7361457203 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) = -231.619319853 A.U. after 10 cycles Convg = 0.9310D-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 0.000087729 -0.000034474 0.000006127 2 6 -0.000134343 -0.000076776 -0.000191474 3 1 -0.000038423 0.000057241 -0.000032430 4 1 0.000005408 -0.000040381 0.000165740 5 6 0.000072625 0.000047980 0.000078487 6 1 -0.000014890 -0.000019762 0.000137910 7 1 0.000021898 0.000069966 -0.000078882 8 1 -0.000099384 -0.000029218 -0.000048290 9 6 0.000086335 -0.000038727 0.000056104 10 6 -0.000132291 0.000146317 -0.000016473 11 1 -0.000011270 -0.000013323 -0.000073860 12 1 0.000101540 0.000040183 -0.000082037 13 6 0.000108843 -0.000042912 -0.000077751 14 1 0.000022985 0.000001267 -0.000026906 15 1 -0.000008903 -0.000086284 0.000138813 16 1 -0.000067859 0.000018903 0.000044922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191474 RMS 0.000078122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060835 RMS 0.000017560 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01669 0.00269 0.00968 0.01450 0.01766 Eigenvalues --- 0.02375 0.02562 0.03257 0.03748 0.03924 Eigenvalues --- 0.04135 0.04380 0.04439 0.04578 0.04778 Eigenvalues --- 0.05443 0.05592 0.05677 0.06031 0.06274 Eigenvalues --- 0.06832 0.06871 0.07185 0.08375 0.09460 Eigenvalues --- 0.09747 0.09890 0.11100 0.25153 0.25444 Eigenvalues --- 0.25834 0.26369 0.27158 0.27983 0.28074 Eigenvalues --- 0.28452 0.31485 0.32146 0.32564 0.32954 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R15 R24 1 0.32843 -0.30305 0.24548 0.23910 -0.23878 R22 R7 R16 R23 R26 1 -0.21913 0.18595 0.17942 -0.16017 -0.16013 RFO step: Lambda0=6.592790241D-09 Lambda=-1.99922916D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071483 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62546 -0.00004 0.00000 -0.00004 -0.00004 2.62542 R2 2.03332 0.00001 0.00000 0.00004 0.00004 2.03336 R3 2.03016 -0.00001 0.00000 -0.00013 -0.00013 2.03002 R4 3.81949 0.00000 0.00000 -0.00052 -0.00052 3.81897 R5 5.05920 -0.00001 0.00000 0.00104 0.00104 5.06024 R6 4.64612 -0.00002 0.00000 -0.00071 -0.00071 4.64541 R7 4.52287 -0.00003 0.00000 -0.00253 -0.00253 4.52033 R8 2.62505 0.00004 0.00000 0.00008 0.00008 2.62514 R9 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 R10 5.05969 -0.00002 0.00000 0.00006 0.00006 5.05975 R11 5.43982 0.00002 0.00000 0.00078 0.00078 5.44060 R12 5.25201 -0.00006 0.00000 -0.00127 -0.00127 5.25075 R13 5.05797 0.00003 0.00000 0.00006 0.00006 5.05803 R14 5.24913 0.00002 0.00000 -0.00218 -0.00218 5.24695 R15 4.64436 0.00001 0.00000 -0.00003 -0.00003 4.64433 R16 4.52389 -0.00005 0.00000 -0.00238 -0.00238 4.52150 R17 5.25255 -0.00005 0.00000 -0.00004 -0.00004 5.25251 R18 2.03340 -0.00001 0.00000 -0.00004 -0.00004 2.03336 R19 2.03009 -0.00004 0.00000 -0.00008 -0.00008 2.03001 R20 5.05870 0.00002 0.00000 -0.00068 -0.00068 5.05802 R21 3.81715 0.00000 0.00000 0.00036 0.00036 3.81751 R22 4.63963 0.00004 0.00000 0.00159 0.00159 4.64121 R23 4.51891 0.00002 0.00000 0.00029 0.00029 4.51920 R24 4.64115 0.00001 0.00000 0.00053 0.00053 4.64168 R25 5.25002 -0.00001 0.00000 -0.00296 -0.00296 5.24706 R26 4.51890 0.00001 0.00000 0.00040 0.00040 4.51930 R27 2.62546 -0.00004 0.00000 -0.00002 -0.00002 2.62543 R28 2.03337 0.00001 0.00000 -0.00001 -0.00001 2.03336 R29 2.03018 -0.00002 0.00000 -0.00015 -0.00015 2.03003 R30 2.62506 0.00004 0.00000 0.00009 0.00009 2.62516 R31 2.03313 0.00000 0.00000 -0.00002 -0.00002 2.03311 R32 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R33 2.03001 -0.00003 0.00000 -0.00003 -0.00003 2.02998 A1 2.07600 0.00000 0.00000 0.00012 0.00012 2.07612 A2 2.07529 0.00002 0.00000 0.00002 0.00002 2.07531 A3 2.22189 0.00001 0.00000 0.00034 0.00034 2.22223 A4 1.98655 0.00000 0.00000 0.00015 0.00015 1.98670 A5 2.28738 -0.00001 0.00000 0.00001 0.00001 2.28739 A6 1.52119 -0.00001 0.00000 0.00036 0.00036 1.52155 A7 1.49161 0.00001 0.00000 -0.00010 -0.00010 1.49151 A8 1.43569 -0.00002 0.00000 -0.00125 -0.00125 1.43444 A9 2.14152 -0.00002 0.00000 -0.00082 -0.00082 2.14071 A10 0.85116 0.00000 0.00000 -0.00006 -0.00006 0.85110 A11 0.85930 -0.00001 0.00000 -0.00001 -0.00002 0.85929 A12 0.76027 0.00001 0.00000 0.00033 0.00033 0.76059 A13 2.10463 -0.00001 0.00000 -0.00050 -0.00051 2.10413 A14 2.06232 0.00001 0.00000 0.00022 0.00022 2.06254 A15 1.68001 0.00000 0.00000 0.00009 0.00009 1.68010 A16 1.86738 -0.00001 0.00000 -0.00028 -0.00028 1.86710 A17 2.06245 -0.00001 0.00000 0.00003 0.00003 2.06248 A18 1.67987 -0.00001 0.00000 -0.00059 -0.00059 1.67928 A19 1.86683 -0.00001 0.00000 -0.00012 -0.00012 1.86671 A20 1.91117 -0.00001 0.00000 0.00008 0.00008 1.91125 A21 2.13932 -0.00001 0.00000 -0.00062 -0.00062 2.13870 A22 1.51700 -0.00001 0.00000 0.00002 0.00002 1.51702 A23 1.91146 -0.00002 0.00000 -0.00117 -0.00117 1.91029 A24 1.51710 -0.00001 0.00000 -0.00127 -0.00127 1.51584 A25 0.93518 0.00000 0.00000 -0.00013 -0.00013 0.93505 A26 1.03846 -0.00002 0.00000 -0.00015 -0.00015 1.03832 A27 0.77039 -0.00001 0.00000 -0.00004 -0.00004 0.77035 A28 0.77060 -0.00001 0.00000 0.00002 0.00002 0.77062 A29 1.03824 -0.00001 0.00000 -0.00015 -0.00015 1.03810 A30 0.95798 -0.00002 0.00000 -0.00026 -0.00026 0.95772 A31 2.07627 0.00001 0.00000 0.00034 0.00034 2.07661 A32 2.07623 -0.00005 0.00000 -0.00054 -0.00054 2.07569 A33 2.22306 -0.00001 0.00000 -0.00034 -0.00034 2.22272 A34 1.98647 0.00003 0.00000 0.00017 0.00017 1.98664 A35 2.28653 0.00002 0.00000 0.00037 0.00037 2.28689 A36 1.52025 0.00000 0.00000 -0.00074 -0.00074 1.51951 A37 1.49050 0.00003 0.00000 0.00117 0.00117 1.49167 A38 1.43321 0.00004 0.00000 0.00124 0.00125 1.43446 A39 2.14021 0.00001 0.00000 0.00025 0.00025 2.14046 A40 0.85168 0.00001 0.00000 0.00005 0.00005 0.85173 A41 0.85966 -0.00001 0.00000 -0.00001 -0.00001 0.85965 A42 0.76136 -0.00001 0.00000 -0.00020 -0.00020 0.76116 A43 0.85119 -0.00001 0.00000 0.00003 0.00003 0.85122 A44 0.85911 0.00000 0.00000 0.00013 0.00013 0.85924 A45 2.28835 -0.00002 0.00000 -0.00022 -0.00022 2.28814 A46 0.76045 0.00000 0.00000 0.00021 0.00021 0.76067 A47 2.22189 0.00001 0.00000 0.00075 0.00075 2.22264 A48 1.52203 -0.00002 0.00000 0.00004 0.00004 1.52207 A49 1.43484 0.00000 0.00000 -0.00124 -0.00124 1.43360 A50 1.49282 -0.00002 0.00000 -0.00049 -0.00049 1.49232 A51 2.14077 0.00000 0.00000 -0.00091 -0.00091 2.13986 A52 2.07612 0.00000 0.00000 0.00005 0.00005 2.07617 A53 2.07550 0.00000 0.00000 -0.00012 -0.00012 2.07538 A54 1.98610 0.00002 0.00000 0.00034 0.00034 1.98644 A55 0.93517 0.00000 0.00000 -0.00017 -0.00017 0.93500 A56 1.03853 -0.00002 0.00000 -0.00030 -0.00030 1.03823 A57 1.67961 -0.00001 0.00000 -0.00033 -0.00033 1.67927 A58 1.90972 0.00000 0.00000 0.00088 0.00088 1.91061 A59 0.77030 0.00000 0.00000 -0.00009 -0.00009 0.77021 A60 0.77061 -0.00001 0.00000 0.00001 0.00001 0.77062 A61 2.13767 0.00000 0.00000 0.00039 0.00039 2.13807 A62 1.03810 0.00000 0.00000 -0.00020 -0.00020 1.03790 A63 0.95795 -0.00002 0.00000 -0.00042 -0.00042 0.95753 A64 1.86644 0.00000 0.00000 0.00008 0.00008 1.86652 A65 1.51557 0.00000 0.00000 0.00091 0.00091 1.51648 A66 1.68018 -0.00001 0.00000 -0.00027 -0.00027 1.67991 A67 1.91001 0.00000 0.00000 -0.00027 -0.00027 1.90974 A68 1.86761 -0.00002 0.00000 -0.00076 -0.00076 1.86685 A69 1.51569 0.00001 0.00000 -0.00041 -0.00041 1.51528 A70 2.10458 -0.00001 0.00000 -0.00045 -0.00045 2.10413 A71 2.06196 0.00001 0.00000 0.00035 0.00035 2.06231 A72 2.06226 0.00000 0.00000 0.00012 0.00012 2.06239 A73 0.85163 0.00000 0.00000 0.00005 0.00005 0.85169 A74 0.85983 -0.00002 0.00000 -0.00018 -0.00018 0.85965 A75 2.28576 0.00003 0.00000 0.00085 0.00085 2.28661 A76 0.76114 0.00000 0.00000 -0.00006 -0.00006 0.76108 A77 2.22321 -0.00001 0.00000 -0.00057 -0.00057 2.22264 A78 1.51953 0.00002 0.00000 -0.00024 -0.00024 1.51929 A79 1.43345 0.00003 0.00000 0.00103 0.00103 1.43448 A80 1.48957 0.00005 0.00000 0.00182 0.00182 1.49139 A81 2.14026 0.00001 0.00000 0.00014 0.00014 2.14040 A82 2.07638 0.00000 0.00000 0.00028 0.00028 2.07665 A83 2.07597 -0.00003 0.00000 -0.00030 -0.00030 2.07567 A84 1.98688 0.00001 0.00000 -0.00009 -0.00009 1.98680 D1 -3.10113 0.00000 0.00000 0.00007 0.00007 -3.10106 D2 -0.31220 -0.00002 0.00000 -0.00073 -0.00073 -0.31293 D3 -2.33854 0.00000 0.00000 0.00053 0.00053 -2.33801 D4 -1.98312 -0.00001 0.00000 0.00086 0.00086 -1.98225 D5 0.62748 -0.00002 0.00000 -0.00051 -0.00051 0.62697 D6 -2.86678 -0.00004 0.00000 -0.00131 -0.00131 -2.86809 D7 1.39007 -0.00002 0.00000 -0.00005 -0.00005 1.39002 D8 1.74549 -0.00002 0.00000 0.00028 0.00028 1.74578 D9 -1.17258 -0.00001 0.00000 0.00103 0.00103 -1.17154 D10 1.61635 -0.00003 0.00000 0.00024 0.00024 1.61658 D11 -0.40999 -0.00001 0.00000 0.00149 0.00150 -0.40849 D12 -0.05457 -0.00001 0.00000 0.00183 0.00183 -0.05274 D13 2.54696 0.00002 0.00000 0.00033 0.00033 2.54729 D14 3.00529 0.00002 0.00000 0.00065 0.00065 3.00594 D15 2.15362 0.00001 0.00000 -0.00095 -0.00095 2.15266 D16 -1.98611 0.00001 0.00000 -0.00067 -0.00067 -1.98677 D17 3.10018 0.00000 0.00000 0.00130 0.00130 3.10149 D18 -2.72467 0.00000 0.00000 0.00163 0.00163 -2.72304 D19 2.70684 0.00000 0.00000 0.00002 0.00002 2.70686 D20 -1.43289 0.00000 0.00000 0.00031 0.00031 -1.43257 D21 2.07232 -0.00001 0.00000 0.00081 0.00081 2.07312 D22 2.53065 -0.00001 0.00000 0.00113 0.00113 2.53178 D23 1.67897 -0.00002 0.00000 -0.00047 -0.00047 1.67850 D24 -2.46075 -0.00002 0.00000 -0.00018 -0.00018 -2.46094 D25 3.10044 0.00002 0.00000 0.00111 0.00111 3.10154 D26 -0.62613 0.00000 0.00000 0.00111 0.00111 -0.62502 D27 1.17203 0.00001 0.00000 0.00219 0.00219 1.17422 D28 0.31154 0.00004 0.00000 0.00187 0.00187 0.31340 D29 2.86816 0.00002 0.00000 0.00187 0.00187 2.87003 D30 -1.61686 0.00003 0.00000 0.00295 0.00295 -1.61392 D31 2.33749 0.00002 0.00000 0.00159 0.00159 2.33909 D32 -1.38907 0.00000 0.00000 0.00160 0.00160 -1.38748 D33 0.40909 0.00001 0.00000 0.00267 0.00267 0.41176 D34 1.98206 0.00002 0.00000 0.00183 0.00183 1.98389 D35 -1.74451 0.00000 0.00000 0.00183 0.00183 -1.74268 D36 0.05366 0.00001 0.00000 0.00291 0.00291 0.05657 D37 2.70716 0.00000 0.00000 -0.00013 -0.00013 2.70703 D38 1.67895 0.00000 0.00000 -0.00035 -0.00035 1.67860 D39 2.15402 0.00002 0.00000 -0.00099 -0.00099 2.15303 D40 -1.43171 -0.00001 0.00000 -0.00035 -0.00035 -1.43206 D41 -2.45992 -0.00002 0.00000 -0.00058 -0.00058 -2.46050 D42 -1.98484 0.00000 0.00000 -0.00122 -0.00122 -1.98606 D43 3.10052 0.00000 0.00000 0.00121 0.00121 3.10173 D44 2.07231 0.00000 0.00000 0.00099 0.00099 2.07330 D45 2.54739 0.00002 0.00000 0.00035 0.00035 2.54774 D46 -2.72423 0.00000 0.00000 0.00141 0.00141 -2.72283 D47 2.53074 -0.00001 0.00000 0.00118 0.00118 2.53192 D48 3.00582 0.00002 0.00000 0.00054 0.00054 3.00636 D49 -2.41861 -0.00001 0.00000 -0.00041 -0.00041 -2.41902 D50 2.41833 0.00001 0.00000 0.00023 0.00023 2.41857 D51 -3.14125 0.00000 0.00000 -0.00168 -0.00168 3.14025 D52 -1.69585 -0.00002 0.00000 0.00096 0.00096 -1.69488 D53 3.14109 0.00000 0.00000 0.00161 0.00161 -3.14048 D54 -2.41849 -0.00001 0.00000 -0.00031 -0.00031 -2.41880 D55 3.14111 0.00000 0.00000 0.00139 0.00139 -3.14068 D56 1.69486 0.00001 0.00000 0.00204 0.00204 1.69690 D57 2.41847 0.00000 0.00000 0.00012 0.00012 2.41859 D58 0.90454 -0.00001 0.00000 0.00082 0.00082 0.90536 D59 -2.70743 0.00002 0.00000 0.00115 0.00115 -2.70628 D60 -1.67882 0.00002 0.00000 0.00112 0.00112 -1.67770 D61 -2.15334 0.00000 0.00000 -0.00212 -0.00212 -2.15546 D62 1.43141 0.00002 0.00000 0.00128 0.00128 1.43269 D63 2.46002 0.00002 0.00000 0.00125 0.00125 2.46128 D64 1.98550 -0.00001 0.00000 -0.00199 -0.00199 1.98351 D65 -3.10138 0.00002 0.00000 0.00216 0.00216 -3.09922 D66 -2.07277 0.00002 0.00000 0.00213 0.00213 -2.07064 D67 -2.54729 -0.00001 0.00000 -0.00111 -0.00111 -2.54840 D68 2.72348 0.00001 0.00000 0.00206 0.00206 2.72554 D69 -2.53109 0.00001 0.00000 0.00203 0.00203 -2.52906 D70 -3.00562 -0.00001 0.00000 -0.00121 -0.00121 -3.00683 D71 2.02703 0.00001 0.00000 -0.00040 -0.00040 2.02663 D72 -2.54725 -0.00001 0.00000 -0.00133 -0.00133 -2.54859 D73 -3.00561 -0.00001 0.00000 -0.00134 -0.00134 -3.00696 D74 -2.15330 0.00000 0.00000 -0.00243 -0.00243 -2.15574 D75 1.98638 -0.00001 0.00000 -0.00260 -0.00260 1.98378 D76 -3.10151 0.00002 0.00000 0.00210 0.00210 -3.09941 D77 2.72331 0.00002 0.00000 0.00209 0.00209 2.72540 D78 -2.70756 0.00002 0.00000 0.00100 0.00100 -2.70656 D79 1.43212 0.00001 0.00000 0.00083 0.00083 1.43295 D80 -2.07253 0.00001 0.00000 0.00179 0.00179 -2.07073 D81 -2.53089 0.00001 0.00000 0.00178 0.00178 -2.52910 D82 -1.67857 0.00001 0.00000 0.00069 0.00069 -1.67788 D83 2.46110 0.00000 0.00000 0.00053 0.00053 2.46163 D84 2.02669 0.00003 0.00000 0.00209 0.00209 2.02878 D85 0.90516 -0.00003 0.00000 -0.00167 -0.00167 0.90349 D86 -0.40968 -0.00001 0.00000 0.00145 0.00145 -0.40822 D87 -0.05433 -0.00002 0.00000 0.00188 0.00188 -0.05245 D88 -1.17211 -0.00001 0.00000 0.00098 0.00098 -1.17114 D89 1.61490 -0.00002 0.00000 0.00109 0.00109 1.61598 D90 -2.33963 0.00001 0.00000 0.00069 0.00069 -2.33894 D91 -1.98428 0.00001 0.00000 0.00112 0.00112 -1.98317 D92 -3.10206 0.00001 0.00000 0.00021 0.00021 -3.10185 D93 -0.31505 0.00001 0.00000 0.00033 0.00033 -0.31473 D94 1.38933 -0.00001 0.00000 0.00009 0.00009 1.38942 D95 1.74468 -0.00001 0.00000 0.00052 0.00052 1.74520 D96 0.62690 -0.00001 0.00000 -0.00038 -0.00038 0.62651 D97 -2.86928 -0.00001 0.00000 -0.00027 -0.00027 -2.86955 D98 0.40922 0.00001 0.00000 0.00247 0.00247 0.41169 D99 2.33677 0.00003 0.00000 0.00188 0.00188 2.33865 D100 -1.38917 0.00000 0.00000 0.00166 0.00166 -1.38752 D101 0.05378 0.00001 0.00000 0.00276 0.00276 0.05653 D102 1.98132 0.00003 0.00000 0.00217 0.00217 1.98349 D103 -1.74462 0.00000 0.00000 0.00195 0.00195 -1.74268 D104 1.17220 0.00001 0.00000 0.00174 0.00174 1.17393 D105 3.09974 0.00003 0.00000 0.00115 0.00115 3.10089 D106 -0.62620 0.00000 0.00000 0.00092 0.00092 -0.62527 D107 -1.61475 0.00001 0.00000 0.00158 0.00158 -1.61317 D108 0.31279 0.00003 0.00000 0.00100 0.00100 0.31379 D109 2.87004 0.00000 0.00000 0.00077 0.00077 2.87080 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004027 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-9.963431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730076 0.142600 -2.382309 2 6 0 1.938617 -0.539077 -2.452542 3 1 0 -0.155530 -0.325396 -2.775336 4 1 0 0.731693 1.213059 -2.472383 5 6 0 3.093319 0.013046 -1.912543 6 1 0 1.913544 -1.601670 -2.619138 7 1 0 4.007737 -0.552976 -1.947964 8 1 0 3.238211 1.075790 -1.972233 9 6 0 0.333525 0.082481 -0.401598 10 6 0 1.489113 0.633219 0.138319 11 1 0 -0.580137 0.649655 -0.365084 12 1 0 0.187209 -0.980026 -0.340998 13 6 0 2.696816 -0.049579 0.067314 14 1 0 1.515514 1.695857 0.304488 15 1 0 3.583371 0.416916 0.459964 16 1 0 2.694367 -1.120191 0.155230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389312 0.000000 3 H 1.076006 2.129626 0.000000 4 H 1.074243 2.127684 1.801607 0.000000 5 C 2.412961 1.389163 3.378457 2.707532 0.000000 6 H 2.121123 1.075866 2.436049 3.056306 2.120956 7 H 3.378689 2.129800 4.250779 3.758505 1.076009 8 H 2.707351 2.127777 3.758427 2.559615 1.074235 9 C 2.020911 2.677503 2.457676 2.392675 3.147100 10 C 2.677762 2.879044 3.480400 2.779508 2.676588 11 H 2.458243 3.480615 2.634451 2.545394 4.036604 12 H 2.392058 2.778576 2.544015 3.106266 3.449843 13 C 3.147325 2.676593 4.036411 3.450512 2.020142 14 H 3.201312 3.574235 4.045142 2.925489 3.199460 15 H 4.036714 3.478769 4.999758 4.167083 2.456024 16 H 3.448505 2.776568 4.164352 4.024985 2.391459 6 7 8 9 10 6 H 0.000000 7 H 2.436365 0.000000 8 H 3.056472 1.801565 0.000000 9 C 3.201610 4.036692 3.448298 0.000000 10 C 3.574694 3.478951 2.776624 1.389319 0.000000 11 H 4.045697 5.000041 4.164649 1.076010 2.129667 12 H 2.925166 4.166670 4.024415 1.074245 2.127736 13 C 3.199926 2.456271 2.391510 2.412978 1.389173 14 H 4.424895 4.042519 2.921580 2.120999 1.075875 15 H 4.042757 2.630379 2.543390 3.378704 2.129826 16 H 2.922093 2.543639 3.105511 2.707407 2.127762 11 12 13 14 15 11 H 0.000000 12 H 1.801460 0.000000 13 C 3.378508 2.707504 0.000000 14 H 2.436107 3.056370 2.120913 0.000000 15 H 4.250844 3.758578 1.075998 2.436369 0.000000 16 H 3.758385 2.559635 1.074219 3.056485 1.801636 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 0.978308 -1.206019 -0.256120 2 6 0 1.412553 0.001212 0.276995 3 1 0 1.302913 -2.124244 0.201356 4 1 0 0.824993 -1.280068 -1.316784 5 6 0 0.975933 1.206941 -0.257192 6 1 0 1.805920 0.002106 1.278369 7 1 0 1.298775 2.126533 0.198789 8 1 0 0.820617 1.279543 -1.317658 9 6 0 -0.976630 -1.207255 0.256032 10 6 0 -1.412704 -0.000599 -0.276911 11 1 0 -1.300645 -2.125957 -0.200912 12 1 0 -0.822492 -1.281088 1.316594 13 6 0 -0.977617 1.205723 0.257214 14 1 0 -1.805437 -0.000277 -1.278544 15 1 0 -1.301355 2.124887 -0.198971 16 1 0 -0.822346 1.278547 1.317654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894859 4.0334807 2.4707489 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 231.7430542544 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) = -231.619321187 A.U. after 9 cycles Convg = 0.4042D-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 0.000064169 -0.000006803 0.000019213 2 6 -0.000082015 -0.000031547 -0.000078471 3 1 -0.000029889 0.000070224 -0.000009565 4 1 0.000021167 -0.000003695 0.000057652 5 6 0.000056314 0.000022220 0.000063181 6 1 -0.000015667 -0.000008906 0.000077796 7 1 0.000020307 0.000049118 -0.000056767 8 1 -0.000041120 -0.000007269 -0.000059606 9 6 0.000048964 -0.000044731 0.000044789 10 6 -0.000086993 0.000073257 -0.000051936 11 1 -0.000022438 -0.000038552 -0.000056959 12 1 0.000048976 0.000000552 0.000010099 13 6 0.000068147 -0.000022118 -0.000078173 14 1 0.000010076 -0.000001100 -0.000021440 15 1 -0.000008890 -0.000057751 0.000081997 16 1 -0.000051108 0.000007100 0.000058190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086993 RMS 0.000048144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032568 RMS 0.000011237 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01664 0.00318 0.00982 0.01224 0.01767 Eigenvalues --- 0.02347 0.02403 0.03246 0.03748 0.03880 Eigenvalues --- 0.04135 0.04358 0.04431 0.04570 0.04778 Eigenvalues --- 0.05403 0.05592 0.05658 0.06028 0.06274 Eigenvalues --- 0.06828 0.06855 0.07173 0.08353 0.09437 Eigenvalues --- 0.09745 0.09882 0.11103 0.25157 0.25439 Eigenvalues --- 0.25831 0.26359 0.27158 0.27965 0.28054 Eigenvalues --- 0.28454 0.31485 0.32143 0.32535 0.32953 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R15 R24 1 0.32916 -0.30118 0.24539 0.23938 -0.23775 R22 R7 R16 R23 R26 1 -0.21672 0.18178 0.17591 -0.16040 -0.16004 RFO step: Lambda0=7.567094637D-09 Lambda=-8.25460960D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033717 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 -0.00002 0.00000 -0.00002 -0.00002 2.62540 R2 2.03336 0.00000 0.00000 0.00000 0.00000 2.03336 R3 2.03002 0.00000 0.00000 -0.00005 -0.00005 2.02998 R4 3.81897 0.00000 0.00000 -0.00040 -0.00040 3.81857 R5 5.06024 -0.00002 0.00000 -0.00007 -0.00007 5.06017 R6 4.64541 -0.00002 0.00000 -0.00077 -0.00077 4.64464 R7 4.52033 0.00001 0.00000 -0.00091 -0.00091 4.51942 R8 2.62514 0.00003 0.00000 0.00005 0.00005 2.62519 R9 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R10 5.05975 -0.00002 0.00000 -0.00022 -0.00022 5.05952 R11 5.44060 -0.00001 0.00000 0.00018 0.00018 5.44079 R12 5.25075 -0.00002 0.00000 -0.00104 -0.00104 5.24971 R13 5.05803 0.00000 0.00000 0.00006 0.00006 5.05809 R14 5.24695 0.00001 0.00000 -0.00082 -0.00082 5.24613 R15 4.64433 0.00000 0.00000 -0.00020 -0.00020 4.64413 R16 4.52150 -0.00001 0.00000 -0.00120 -0.00120 4.52030 R17 5.25251 -0.00003 0.00000 -0.00117 -0.00117 5.25134 R18 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03335 R19 2.03001 -0.00002 0.00000 -0.00002 -0.00002 2.02999 R20 5.05802 0.00001 0.00000 -0.00024 -0.00024 5.05778 R21 3.81751 0.00000 0.00000 0.00041 0.00041 3.81792 R22 4.64121 0.00002 0.00000 0.00115 0.00115 4.64237 R23 4.51920 0.00002 0.00000 0.00059 0.00059 4.51980 R24 4.64168 0.00001 0.00000 0.00074 0.00074 4.64242 R25 5.24706 0.00000 0.00000 -0.00136 -0.00136 5.24570 R26 4.51930 0.00002 0.00000 0.00045 0.00045 4.51975 R27 2.62543 -0.00002 0.00000 -0.00002 -0.00002 2.62541 R28 2.03336 0.00001 0.00000 -0.00001 -0.00001 2.03335 R29 2.03003 -0.00001 0.00000 -0.00006 -0.00006 2.02997 R30 2.62516 0.00003 0.00000 0.00004 0.00004 2.62520 R31 2.03311 0.00000 0.00000 -0.00002 -0.00002 2.03309 R32 2.03334 0.00000 0.00000 0.00001 0.00001 2.03335 R33 2.02998 -0.00002 0.00000 0.00000 0.00000 2.02998 A1 2.07612 0.00000 0.00000 0.00029 0.00029 2.07640 A2 2.07531 0.00000 0.00000 -0.00009 -0.00009 2.07522 A3 2.22223 0.00000 0.00000 0.00017 0.00017 2.22240 A4 1.98670 0.00000 0.00000 -0.00004 -0.00004 1.98666 A5 2.28739 0.00000 0.00000 0.00009 0.00009 2.28748 A6 1.52155 -0.00001 0.00000 -0.00021 -0.00021 1.52134 A7 1.49151 0.00001 0.00000 0.00027 0.00027 1.49178 A8 1.43444 0.00000 0.00000 -0.00031 -0.00031 1.43413 A9 2.14071 0.00000 0.00000 -0.00034 -0.00034 2.14037 A10 0.85110 0.00000 0.00000 0.00012 0.00012 0.85123 A11 0.85929 -0.00001 0.00000 0.00002 0.00002 0.85931 A12 0.76059 0.00000 0.00000 0.00016 0.00016 0.76076 A13 2.10413 0.00000 0.00000 -0.00040 -0.00040 2.10373 A14 2.06254 0.00000 0.00000 0.00016 0.00016 2.06269 A15 1.68010 0.00000 0.00000 -0.00010 -0.00010 1.68001 A16 1.86710 -0.00001 0.00000 -0.00027 -0.00027 1.86683 A17 2.06248 0.00000 0.00000 0.00012 0.00012 2.06260 A18 1.67928 0.00000 0.00000 -0.00017 -0.00017 1.67911 A19 1.86671 0.00000 0.00000 -0.00005 -0.00005 1.86665 A20 1.91125 -0.00001 0.00000 -0.00019 -0.00019 1.91107 A21 2.13870 -0.00001 0.00000 -0.00033 -0.00033 2.13837 A22 1.51702 -0.00001 0.00000 -0.00024 -0.00024 1.51677 A23 1.91029 -0.00001 0.00000 -0.00052 -0.00052 1.90976 A24 1.51584 -0.00001 0.00000 -0.00056 -0.00056 1.51528 A25 0.93505 0.00000 0.00000 -0.00008 -0.00008 0.93497 A26 1.03832 -0.00001 0.00000 -0.00020 -0.00020 1.03812 A27 0.77035 -0.00001 0.00000 0.00001 0.00001 0.77036 A28 0.77062 0.00000 0.00000 -0.00002 -0.00002 0.77060 A29 1.03810 0.00000 0.00000 -0.00016 -0.00016 1.03793 A30 0.95772 -0.00002 0.00000 -0.00035 -0.00035 0.95737 A31 2.07661 0.00001 0.00000 0.00031 0.00031 2.07692 A32 2.07569 -0.00003 0.00000 -0.00039 -0.00039 2.07530 A33 2.22272 -0.00001 0.00000 -0.00030 -0.00030 2.22242 A34 1.98664 0.00001 0.00000 0.00001 0.00001 1.98665 A35 2.28689 0.00002 0.00000 0.00034 0.00034 2.28724 A36 1.51951 0.00001 0.00000 -0.00027 -0.00027 1.51924 A37 1.49167 0.00002 0.00000 0.00083 0.00083 1.49251 A38 1.43446 0.00003 0.00000 0.00073 0.00073 1.43518 A39 2.14046 0.00001 0.00000 0.00010 0.00010 2.14056 A40 0.85173 0.00000 0.00000 0.00002 0.00002 0.85175 A41 0.85965 -0.00001 0.00000 -0.00008 -0.00008 0.85957 A42 0.76116 -0.00001 0.00000 -0.00019 -0.00019 0.76097 A43 0.85122 0.00000 0.00000 0.00011 0.00011 0.85133 A44 0.85924 0.00000 0.00000 0.00008 0.00008 0.85932 A45 2.28814 -0.00001 0.00000 -0.00022 -0.00022 2.28791 A46 0.76067 0.00000 0.00000 0.00010 0.00010 0.76076 A47 2.22264 0.00000 0.00000 0.00017 0.00017 2.22281 A48 1.52207 -0.00002 0.00000 -0.00048 -0.00048 1.52158 A49 1.43360 0.00002 0.00000 -0.00005 -0.00005 1.43355 A50 1.49232 -0.00001 0.00000 -0.00011 -0.00011 1.49221 A51 2.13986 0.00001 0.00000 -0.00012 -0.00012 2.13973 A52 2.07617 0.00001 0.00000 0.00025 0.00025 2.07641 A53 2.07538 -0.00001 0.00000 -0.00015 -0.00015 2.07523 A54 1.98644 0.00001 0.00000 0.00012 0.00012 1.98656 A55 0.93500 0.00000 0.00000 -0.00008 -0.00008 0.93492 A56 1.03823 -0.00001 0.00000 -0.00022 -0.00022 1.03801 A57 1.67927 0.00000 0.00000 -0.00006 -0.00006 1.67921 A58 1.91061 0.00000 0.00000 0.00016 0.00016 1.91077 A59 0.77021 0.00000 0.00000 0.00003 0.00003 0.77025 A60 0.77062 -0.00001 0.00000 -0.00001 -0.00001 0.77061 A61 2.13807 0.00000 0.00000 0.00006 0.00006 2.13813 A62 1.03790 0.00000 0.00000 -0.00012 -0.00012 1.03778 A63 0.95753 -0.00001 0.00000 -0.00035 -0.00035 0.95718 A64 1.86652 0.00000 0.00000 0.00009 0.00009 1.86661 A65 1.51648 0.00000 0.00000 0.00010 0.00010 1.51658 A66 1.67991 0.00001 0.00000 -0.00015 -0.00015 1.67976 A67 1.90974 0.00000 0.00000 -0.00018 -0.00018 1.90956 A68 1.86685 -0.00001 0.00000 -0.00033 -0.00033 1.86652 A69 1.51528 0.00000 0.00000 -0.00024 -0.00024 1.51504 A70 2.10413 0.00000 0.00000 -0.00036 -0.00036 2.10377 A71 2.06231 0.00001 0.00000 0.00025 0.00025 2.06257 A72 2.06239 0.00000 0.00000 0.00014 0.00014 2.06253 A73 0.85169 0.00001 0.00000 0.00003 0.00003 0.85171 A74 0.85965 -0.00001 0.00000 -0.00014 -0.00014 0.85951 A75 2.28661 0.00002 0.00000 0.00053 0.00053 2.28714 A76 0.76108 0.00000 0.00000 -0.00011 -0.00011 0.76097 A77 2.22264 -0.00001 0.00000 -0.00039 -0.00039 2.22225 A78 1.51929 0.00001 0.00000 -0.00007 -0.00007 1.51922 A79 1.43448 0.00003 0.00000 0.00074 0.00074 1.43523 A80 1.49139 0.00003 0.00000 0.00107 0.00107 1.49246 A81 2.14040 0.00002 0.00000 0.00019 0.00019 2.14060 A82 2.07665 0.00001 0.00000 0.00026 0.00026 2.07691 A83 2.07567 -0.00003 0.00000 -0.00029 -0.00029 2.07538 A84 1.98680 0.00001 0.00000 -0.00012 -0.00012 1.98667 D1 -3.10106 0.00000 0.00000 -0.00040 -0.00040 -3.10146 D2 -0.31293 -0.00001 0.00000 -0.00074 -0.00074 -0.31367 D3 -2.33801 0.00000 0.00000 -0.00011 -0.00011 -2.33812 D4 -1.98225 0.00000 0.00000 0.00002 0.00002 -1.98223 D5 0.62697 -0.00001 0.00000 -0.00068 -0.00068 0.62629 D6 -2.86809 -0.00002 0.00000 -0.00102 -0.00102 -2.86911 D7 1.39002 -0.00001 0.00000 -0.00039 -0.00039 1.38963 D8 1.74578 0.00000 0.00000 -0.00026 -0.00026 1.74552 D9 -1.17154 -0.00001 0.00000 -0.00028 -0.00028 -1.17182 D10 1.61658 -0.00002 0.00000 -0.00062 -0.00062 1.61597 D11 -0.40849 -0.00001 0.00000 0.00001 0.00001 -0.40848 D12 -0.05274 -0.00001 0.00000 0.00014 0.00014 -0.05259 D13 2.54729 0.00002 0.00000 0.00074 0.00074 2.54802 D14 3.00594 0.00001 0.00000 0.00093 0.00093 3.00687 D15 2.15266 0.00002 0.00000 0.00019 0.00019 2.15285 D16 -1.98677 0.00001 0.00000 0.00038 0.00038 -1.98639 D17 3.10149 0.00000 0.00000 0.00012 0.00013 3.10161 D18 -2.72304 0.00000 0.00000 0.00031 0.00031 -2.72273 D19 2.70686 0.00000 0.00000 -0.00042 -0.00042 2.70644 D20 -1.43257 -0.00001 0.00000 -0.00023 -0.00023 -1.43280 D21 2.07312 -0.00001 0.00000 -0.00004 -0.00004 2.07309 D22 2.53178 -0.00001 0.00000 0.00015 0.00015 2.53193 D23 1.67850 -0.00001 0.00000 -0.00058 -0.00058 1.67792 D24 -2.46094 -0.00001 0.00000 -0.00039 -0.00039 -2.46133 D25 3.10154 0.00002 0.00000 0.00077 0.00077 3.10231 D26 -0.62502 0.00000 0.00000 0.00064 0.00064 -0.62438 D27 1.17422 0.00001 0.00000 0.00112 0.00112 1.17534 D28 0.31340 0.00002 0.00000 0.00110 0.00110 0.31450 D29 2.87003 0.00001 0.00000 0.00097 0.00097 2.87100 D30 -1.61392 0.00001 0.00000 0.00145 0.00145 -1.61246 D31 2.33909 0.00001 0.00000 0.00081 0.00081 2.33990 D32 -1.38748 -0.00001 0.00000 0.00069 0.00069 -1.38679 D33 0.41176 0.00000 0.00000 0.00117 0.00117 0.41293 D34 1.98389 0.00001 0.00000 0.00082 0.00082 1.98471 D35 -1.74268 -0.00001 0.00000 0.00070 0.00070 -1.74198 D36 0.05657 0.00000 0.00000 0.00118 0.00118 0.05774 D37 2.70703 0.00000 0.00000 -0.00053 -0.00053 2.70650 D38 1.67860 0.00000 0.00000 -0.00057 -0.00057 1.67802 D39 2.15303 0.00002 0.00000 0.00006 0.00006 2.15309 D40 -1.43206 -0.00001 0.00000 -0.00054 -0.00054 -1.43260 D41 -2.46050 -0.00001 0.00000 -0.00058 -0.00058 -2.46108 D42 -1.98606 0.00001 0.00000 0.00005 0.00004 -1.98602 D43 3.10173 0.00000 0.00000 0.00001 0.00001 3.10175 D44 2.07330 -0.00001 0.00000 -0.00003 -0.00003 2.07327 D45 2.54774 0.00001 0.00000 0.00060 0.00060 2.54833 D46 -2.72283 0.00000 0.00000 0.00015 0.00015 -2.72267 D47 2.53192 -0.00001 0.00000 0.00011 0.00011 2.53203 D48 3.00636 0.00001 0.00000 0.00074 0.00074 3.00710 D49 -2.41902 0.00000 0.00000 -0.00027 -0.00027 -2.41929 D50 2.41857 0.00001 0.00000 0.00034 0.00034 2.41891 D51 3.14025 0.00000 0.00000 -0.00045 -0.00045 3.13980 D52 -1.69488 -0.00002 0.00000 -0.00013 -0.00013 -1.69502 D53 -3.14048 -0.00001 0.00000 0.00048 0.00048 -3.14000 D54 -2.41880 -0.00001 0.00000 -0.00031 -0.00031 -2.41911 D55 -3.14068 0.00000 0.00000 0.00046 0.00046 -3.14023 D56 1.69690 0.00001 0.00000 0.00107 0.00107 1.69797 D57 2.41859 0.00000 0.00000 0.00028 0.00028 2.41887 D58 0.90536 -0.00002 0.00000 -0.00016 -0.00016 0.90521 D59 -2.70628 0.00001 0.00000 0.00081 0.00081 -2.70547 D60 -1.67770 0.00001 0.00000 0.00071 0.00071 -1.67698 D61 -2.15546 0.00000 0.00000 -0.00099 -0.00099 -2.15645 D62 1.43269 0.00001 0.00000 0.00087 0.00087 1.43356 D63 2.46128 0.00001 0.00000 0.00077 0.00077 2.46205 D64 1.98351 0.00000 0.00000 -0.00093 -0.00093 1.98258 D65 -3.09922 0.00001 0.00000 0.00097 0.00097 -3.09825 D66 -2.07064 0.00000 0.00000 0.00087 0.00087 -2.06976 D67 -2.54840 -0.00001 0.00000 -0.00083 -0.00083 -2.54923 D68 2.72554 0.00001 0.00000 0.00084 0.00084 2.72638 D69 -2.52906 0.00000 0.00000 0.00075 0.00075 -2.52832 D70 -3.00683 -0.00001 0.00000 -0.00096 -0.00096 -3.00778 D71 2.02663 0.00001 0.00000 0.00034 0.00034 2.02697 D72 -2.54859 -0.00001 0.00000 -0.00092 -0.00092 -2.54951 D73 -3.00696 -0.00001 0.00000 -0.00103 -0.00103 -3.00799 D74 -2.15574 0.00000 0.00000 -0.00108 -0.00108 -2.15682 D75 1.98378 -0.00001 0.00000 -0.00123 -0.00123 1.98255 D76 -3.09941 0.00001 0.00000 0.00097 0.00097 -3.09844 D77 2.72540 0.00001 0.00000 0.00086 0.00086 2.72626 D78 -2.70656 0.00002 0.00000 0.00081 0.00081 -2.70576 D79 1.43295 0.00001 0.00000 0.00066 0.00066 1.43361 D80 -2.07073 0.00000 0.00000 0.00074 0.00074 -2.06999 D81 -2.52910 0.00000 0.00000 0.00062 0.00062 -2.52848 D82 -1.67788 0.00001 0.00000 0.00058 0.00058 -1.67731 D83 2.46163 0.00000 0.00000 0.00043 0.00043 2.46206 D84 2.02878 0.00002 0.00000 0.00101 0.00101 2.02979 D85 0.90349 -0.00002 0.00000 -0.00083 -0.00083 0.90266 D86 -0.40822 -0.00001 0.00000 -0.00009 -0.00009 -0.40831 D87 -0.05245 -0.00001 0.00000 0.00009 0.00009 -0.05237 D88 -1.17114 -0.00002 0.00000 -0.00045 -0.00045 -1.17158 D89 1.61598 -0.00001 0.00000 -0.00030 -0.00030 1.61568 D90 -2.33894 0.00001 0.00000 0.00025 0.00025 -2.33869 D91 -1.98317 0.00001 0.00000 0.00042 0.00042 -1.98274 D92 -3.10185 0.00001 0.00000 -0.00011 -0.00011 -3.10196 D93 -0.31473 0.00001 0.00000 0.00003 0.00003 -0.31469 D94 1.38942 0.00000 0.00000 -0.00018 -0.00018 1.38924 D95 1.74520 0.00000 0.00000 0.00000 0.00000 1.74519 D96 0.62651 0.00000 0.00000 -0.00054 -0.00054 0.62598 D97 -2.86955 0.00000 0.00000 -0.00039 -0.00039 -2.86994 D98 0.41169 0.00000 0.00000 0.00114 0.00114 0.41284 D99 2.33865 0.00002 0.00000 0.00095 0.00095 2.33960 D100 -1.38752 -0.00001 0.00000 0.00062 0.00062 -1.38690 D101 0.05653 0.00000 0.00000 0.00116 0.00116 0.05769 D102 1.98349 0.00001 0.00000 0.00096 0.00096 1.98445 D103 -1.74268 -0.00001 0.00000 0.00063 0.00063 -1.74205 D104 1.17393 0.00001 0.00000 0.00110 0.00110 1.17503 D105 3.10089 0.00002 0.00000 0.00090 0.00090 3.10180 D106 -0.62527 0.00000 0.00000 0.00057 0.00057 -0.62470 D107 -1.61317 0.00001 0.00000 0.00093 0.00093 -1.61224 D108 0.31379 0.00002 0.00000 0.00074 0.00074 0.31453 D109 2.87080 -0.00001 0.00000 0.00041 0.00041 2.87121 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002058 0.001800 NO RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-4.089774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730145 0.142358 -2.382245 2 6 0 1.938626 -0.539402 -2.452503 3 1 0 -0.155655 -0.325295 -2.775248 4 1 0 0.731968 1.212820 -2.471982 5 6 0 3.093188 0.013254 -1.912685 6 1 0 1.913624 -1.602086 -2.618485 7 1 0 4.008080 -0.551967 -1.948391 8 1 0 3.237122 1.076116 -1.972416 9 6 0 0.333745 0.082675 -0.401707 10 6 0 1.489272 0.633511 0.138213 11 1 0 -0.580030 0.649676 -0.365558 12 1 0 0.187733 -0.979844 -0.341148 13 6 0 2.696734 -0.049774 0.067389 14 1 0 1.515916 1.696151 0.304258 15 1 0 3.583464 0.415919 0.460614 16 1 0 2.693513 -1.120405 0.155082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389302 0.000000 3 H 1.076008 2.129793 0.000000 4 H 1.074218 2.127601 1.801566 0.000000 5 C 2.412701 1.389189 3.378404 2.706868 0.000000 6 H 2.121206 1.075859 2.436531 3.056382 2.121049 7 H 3.378635 2.130006 4.251089 3.757863 1.076001 8 H 2.706436 2.127551 3.757583 2.558135 1.074225 9 C 2.020700 2.677385 2.457570 2.392039 3.146808 10 C 2.677726 2.879141 3.480424 2.778889 2.676462 11 H 2.457836 3.480356 2.633869 2.544699 4.036232 12 H 2.391574 2.778027 2.543854 3.105547 3.449296 13 C 3.147236 2.676625 4.036412 3.450052 2.020356 14 H 3.201407 3.574369 4.045213 2.925012 3.199182 15 H 4.037091 3.479134 5.000120 4.167277 2.456635 16 H 3.447812 2.776133 4.163747 4.024060 2.391773 6 7 8 9 10 6 H 0.000000 7 H 2.436908 0.000000 8 H 3.056439 1.801557 0.000000 9 C 3.201335 4.036798 3.447267 0.000000 10 C 3.574542 3.479033 2.775902 1.389307 0.000000 11 H 4.045296 5.000006 4.163472 1.076003 2.129802 12 H 2.924405 4.166697 4.023280 1.074214 2.127606 13 C 3.199509 2.456664 2.391747 2.412739 1.389194 14 H 4.424813 4.042195 2.920657 2.121136 1.075864 15 H 4.042469 2.630666 2.544690 3.378656 2.130007 16 H 2.921115 2.544761 3.105875 2.706643 2.127605 11 12 13 14 15 11 H 0.000000 12 H 1.801497 0.000000 13 C 3.378440 2.706847 0.000000 14 H 2.436546 3.056398 2.121012 0.000000 15 H 4.251104 3.757920 1.076004 2.436841 0.000000 16 H 3.757703 2.558307 1.074221 3.056464 1.801569 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 0.979800 -1.204706 -0.255945 2 6 0 1.412587 0.003026 0.277194 3 1 0 1.305479 -2.122714 0.201207 4 1 0 0.826198 -1.278702 -1.316546 5 6 0 0.974414 1.207988 -0.257518 6 1 0 1.805484 0.004630 1.278744 7 1 0 1.296304 2.128363 0.197535 8 1 0 0.818758 1.279422 -1.318003 9 6 0 -0.974996 -1.208331 0.255904 10 6 0 -1.412687 -0.002305 -0.277108 11 1 0 -1.297512 -2.127625 -0.200894 12 1 0 -0.820574 -1.281661 1.316428 13 6 0 -0.979196 1.204404 0.257493 14 1 0 -1.805347 -0.002285 -1.278758 15 1 0 -1.304484 2.123472 -0.197793 16 1 0 -0.823842 1.276644 1.317963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900516 4.0334419 2.4710360 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 231.7491957052 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) = -231.619321778 A.U. after 8 cycles Convg = 0.8907D-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 0.000035198 0.000015018 0.000034411 2 6 -0.000038748 -0.000002871 -0.000037720 3 1 -0.000019461 0.000053341 0.000000210 4 1 0.000028837 0.000009581 0.000000108 5 6 0.000038667 0.000013204 0.000043114 6 1 -0.000012031 -0.000004469 0.000042795 7 1 0.000008025 0.000025988 -0.000035159 8 1 -0.000011783 -0.000002860 -0.000054639 9 6 0.000025821 -0.000044545 0.000009730 10 6 -0.000052580 0.000028555 -0.000033632 11 1 -0.000020605 -0.000036139 -0.000034421 12 1 0.000021882 -0.000014306 0.000047671 13 6 0.000042572 -0.000014983 -0.000054851 14 1 0.000002630 -0.000000089 -0.000016200 15 1 -0.000012430 -0.000030142 0.000040608 16 1 -0.000035995 0.000004717 0.000047975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054851 RMS 0.000030733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022188 RMS 0.000007827 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01653 0.00315 0.00766 0.01034 0.01768 Eigenvalues --- 0.02263 0.02384 0.03242 0.03748 0.03872 Eigenvalues --- 0.04137 0.04347 0.04441 0.04540 0.04777 Eigenvalues --- 0.05376 0.05591 0.05640 0.06028 0.06273 Eigenvalues --- 0.06796 0.06848 0.07165 0.08336 0.09418 Eigenvalues --- 0.09746 0.09878 0.11089 0.25157 0.25434 Eigenvalues --- 0.25826 0.26345 0.27156 0.27942 0.28042 Eigenvalues --- 0.28456 0.31486 0.32139 0.32509 0.32953 Eigenvalues --- 0.36530 0.36531 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R15 R24 1 0.33172 -0.29786 0.24569 0.24117 -0.23591 R22 R7 R16 R26 R23 1 -0.21447 0.17786 0.17109 -0.16303 -0.16211 RFO step: Lambda0=3.735120182D-10 Lambda=-5.94112118D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031586 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 -0.00001 0.00000 -0.00006 -0.00006 2.62534 R2 2.03336 0.00000 0.00000 -0.00001 -0.00001 2.03335 R3 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02996 R4 3.81857 0.00000 0.00000 -0.00007 -0.00007 3.81850 R5 5.06017 -0.00002 0.00000 -0.00053 -0.00053 5.05964 R6 4.64464 -0.00001 0.00000 -0.00062 -0.00062 4.64402 R7 4.51942 0.00002 0.00000 0.00007 0.00007 4.51949 R8 2.62519 0.00001 0.00000 0.00006 0.00006 2.62525 R9 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03306 R10 5.05952 -0.00001 0.00000 -0.00030 -0.00030 5.05922 R11 5.44079 -0.00002 0.00000 0.00001 0.00001 5.44080 R12 5.24971 0.00000 0.00000 -0.00113 -0.00113 5.24858 R13 5.05809 0.00000 0.00000 0.00013 0.00013 5.05822 R14 5.24613 0.00000 0.00000 -0.00003 -0.00003 5.24611 R15 4.64413 -0.00001 0.00000 -0.00005 -0.00005 4.64408 R16 4.52030 0.00001 0.00000 -0.00051 -0.00051 4.51978 R17 5.25134 -0.00002 0.00000 -0.00202 -0.00202 5.24932 R18 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R19 2.02999 -0.00001 0.00000 0.00000 0.00000 2.03000 R20 5.05778 0.00000 0.00000 -0.00006 -0.00006 5.05772 R21 3.81792 0.00000 0.00000 0.00025 0.00025 3.81817 R22 4.64237 0.00001 0.00000 0.00081 0.00081 4.64317 R23 4.51980 0.00002 0.00000 0.00057 0.00057 4.52037 R24 4.64242 0.00001 0.00000 0.00070 0.00070 4.64313 R25 5.24570 0.00001 0.00000 -0.00058 -0.00058 5.24512 R26 4.51975 0.00002 0.00000 0.00027 0.00027 4.52002 R27 2.62541 -0.00001 0.00000 -0.00006 -0.00006 2.62535 R28 2.03335 0.00001 0.00000 -0.00002 -0.00002 2.03333 R29 2.02997 -0.00001 0.00000 -0.00001 -0.00001 2.02996 R30 2.62520 0.00001 0.00000 0.00005 0.00005 2.62525 R31 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 R32 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R33 2.02998 -0.00001 0.00000 0.00001 0.00001 2.03000 A1 2.07640 0.00001 0.00000 0.00041 0.00041 2.07681 A2 2.07522 -0.00001 0.00000 -0.00018 -0.00018 2.07505 A3 2.22240 0.00000 0.00000 0.00001 0.00001 2.22241 A4 1.98666 0.00000 0.00000 -0.00004 -0.00004 1.98662 A5 2.28748 0.00000 0.00000 0.00012 0.00012 2.28760 A6 1.52134 -0.00001 0.00000 -0.00056 -0.00056 1.52078 A7 1.49178 0.00001 0.00000 0.00056 0.00056 1.49234 A8 1.43413 0.00001 0.00000 0.00018 0.00019 1.43432 A9 2.14037 0.00001 0.00000 -0.00018 -0.00018 2.14019 A10 0.85123 0.00000 0.00000 0.00019 0.00019 0.85141 A11 0.85931 0.00000 0.00000 -0.00001 -0.00001 0.85930 A12 0.76076 0.00000 0.00000 0.00007 0.00007 0.76082 A13 2.10373 0.00000 0.00000 -0.00040 -0.00040 2.10333 A14 2.06269 0.00000 0.00000 0.00015 0.00015 2.06285 A15 1.68001 0.00000 0.00000 -0.00019 -0.00019 1.67981 A16 1.86683 0.00000 0.00000 -0.00024 -0.00024 1.86660 A17 2.06260 0.00000 0.00000 0.00019 0.00019 2.06280 A18 1.67911 0.00001 0.00000 -0.00003 -0.00003 1.67908 A19 1.86665 0.00000 0.00000 -0.00014 -0.00014 1.86651 A20 1.91107 -0.00001 0.00000 -0.00038 -0.00038 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0.76086 A77 2.22225 0.00000 0.00000 -0.00025 -0.00025 2.22199 A78 1.51922 0.00000 0.00000 0.00006 0.00006 1.51928 A79 1.43523 0.00002 0.00000 0.00056 0.00056 1.43579 A80 1.49246 0.00002 0.00000 0.00067 0.00067 1.49313 A81 2.14060 0.00001 0.00000 0.00023 0.00023 2.14083 A82 2.07691 0.00000 0.00000 0.00020 0.00020 2.07711 A83 2.07538 -0.00002 0.00000 -0.00031 -0.00031 2.07508 A84 1.98667 0.00001 0.00000 -0.00011 -0.00011 1.98656 D1 -3.10146 0.00000 0.00000 -0.00061 -0.00061 -3.10207 D2 -0.31367 -0.00001 0.00000 -0.00076 -0.00076 -0.31443 D3 -2.33812 0.00000 0.00000 -0.00050 -0.00050 -2.33862 D4 -1.98223 0.00000 0.00000 -0.00049 -0.00049 -1.98272 D5 0.62629 0.00000 0.00000 -0.00094 -0.00094 0.62535 D6 -2.86911 0.00000 0.00000 -0.00109 -0.00109 -2.87019 D7 1.38963 0.00000 0.00000 -0.00083 -0.00083 1.38880 D8 1.74552 0.00000 0.00000 -0.00082 -0.00082 1.74470 D9 -1.17182 -0.00001 0.00000 -0.00105 -0.00105 -1.17287 D10 1.61597 -0.00002 0.00000 -0.00120 -0.00120 1.61477 D11 -0.40848 -0.00001 0.00000 -0.00094 -0.00094 -0.40942 D12 -0.05259 -0.00001 0.00000 -0.00093 -0.00093 -0.05352 D13 2.54802 0.00001 0.00000 0.00103 0.00103 2.54905 D14 3.00687 0.00001 0.00000 0.00116 0.00116 3.00803 D15 2.15285 0.00001 0.00000 0.00095 0.00095 2.15380 D16 -1.98639 0.00001 0.00000 0.00107 0.00107 -1.98533 D17 3.10161 0.00000 0.00000 -0.00064 -0.00064 3.10097 D18 -2.72273 0.00000 0.00000 -0.00051 -0.00051 -2.72323 D19 2.70644 0.00000 0.00000 -0.00072 -0.00072 2.70573 D20 -1.43280 -0.00001 0.00000 -0.00060 -0.00060 -1.43340 D21 2.07309 0.00000 0.00000 -0.00065 -0.00065 2.07243 D22 2.53193 -0.00001 0.00000 -0.00052 -0.00052 2.53141 D23 1.67792 0.00000 0.00000 -0.00073 -0.00073 1.67719 D24 -2.46133 -0.00001 0.00000 -0.00061 -0.00061 -2.46194 D25 3.10231 0.00001 0.00000 0.00064 0.00064 3.10295 D26 -0.62438 0.00000 0.00000 0.00035 0.00035 -0.62403 D27 1.17534 0.00000 0.00000 0.00052 0.00052 1.17586 D28 0.31450 0.00001 0.00000 0.00079 0.00079 0.31530 D29 2.87100 0.00000 0.00000 0.00050 0.00050 2.87150 D30 -1.61246 0.00001 0.00000 0.00067 0.00067 -1.61180 D31 2.33990 0.00000 0.00000 0.00040 0.00039 2.34029 D32 -1.38679 -0.00001 0.00000 0.00011 0.00011 -1.38669 D33 0.41293 0.00000 0.00000 0.00027 0.00027 0.41320 D34 1.98471 0.00000 0.00000 0.00027 0.00027 1.98498 D35 -1.74198 -0.00001 0.00000 -0.00002 -0.00002 -1.74200 D36 0.05774 0.00000 0.00000 0.00014 0.00014 0.05789 D37 2.70650 0.00000 0.00000 -0.00079 -0.00079 2.70571 D38 1.67802 0.00000 0.00000 -0.00077 -0.00077 1.67726 D39 2.15309 0.00001 0.00000 0.00076 0.00076 2.15385 D40 -1.43260 -0.00001 0.00000 -0.00073 -0.00073 -1.43333 D41 -2.46108 -0.00001 0.00000 -0.00070 -0.00070 -2.46178 D42 -1.98602 0.00001 0.00000 0.00083 0.00083 -1.98519 D43 3.10175 -0.00001 0.00000 -0.00076 -0.00076 3.10098 D44 2.07327 -0.00001 0.00000 -0.00074 -0.00074 2.07253 D45 2.54833 0.00001 0.00000 0.00079 0.00079 2.54912 D46 -2.72267 0.00000 0.00000 -0.00064 -0.00064 -2.72332 D47 2.53203 -0.00001 0.00000 -0.00062 -0.00062 2.53141 D48 3.00710 0.00001 0.00000 0.00091 0.00091 3.00801 D49 -2.41929 0.00000 0.00000 -0.00025 -0.00025 -2.41954 D50 2.41891 0.00000 0.00000 0.00041 0.00041 2.41932 D51 3.13980 0.00000 0.00000 0.00031 0.00031 3.14012 D52 -1.69502 -0.00002 0.00000 -0.00090 -0.00090 -1.69592 D53 -3.14000 -0.00001 0.00000 -0.00024 -0.00024 -3.14024 D54 -2.41911 -0.00001 0.00000 -0.00034 -0.00034 -2.41944 D55 -3.14023 0.00000 0.00000 -0.00016 -0.00016 -3.14038 D56 1.69797 0.00001 0.00000 0.00051 0.00051 1.69848 D57 2.41887 0.00000 0.00000 0.00041 0.00041 2.41928 D58 0.90521 -0.00002 0.00000 -0.00076 -0.00076 0.90445 D59 -2.70547 0.00001 0.00000 0.00066 0.00066 -2.70481 D60 -1.67698 0.00000 0.00000 0.00056 0.00056 -1.67642 D61 -2.15645 0.00000 0.00000 -0.00026 -0.00026 -2.15671 D62 1.43356 0.00001 0.00000 0.00065 0.00065 1.43420 D63 2.46205 0.00000 0.00000 0.00054 0.00054 2.46259 D64 1.98258 0.00000 0.00000 -0.00028 -0.00028 1.98230 D65 -3.09825 0.00000 0.00000 0.00026 0.00026 -3.09799 D66 -2.06976 0.00000 0.00000 0.00016 0.00016 -2.06960 D67 -2.54923 0.00000 0.00000 -0.00066 -0.00066 -2.54989 D68 2.72638 0.00000 0.00000 0.00009 0.00009 2.72647 D69 -2.52832 0.00000 0.00000 -0.00001 -0.00001 -2.52833 D70 -3.00778 0.00000 0.00000 -0.00083 -0.00083 -3.00862 D71 2.02697 0.00001 0.00000 0.00092 0.00092 2.02789 D72 -2.54951 0.00000 0.00000 -0.00072 -0.00072 -2.55022 D73 -3.00799 0.00000 0.00000 -0.00091 -0.00091 -3.00891 D74 -2.15682 0.00000 0.00000 -0.00027 -0.00027 -2.15708 D75 1.98255 0.00000 0.00000 -0.00039 -0.00039 1.98216 D76 -3.09844 0.00000 0.00000 0.00028 0.00028 -3.09816 D77 2.72626 0.00000 0.00000 0.00009 0.00009 2.72634 D78 -2.70576 0.00001 0.00000 0.00074 0.00074 -2.70502 D79 1.43361 0.00001 0.00000 0.00061 0.00061 1.43422 D80 -2.06999 0.00000 0.00000 0.00012 0.00012 -2.06988 D81 -2.52848 0.00000 0.00000 -0.00008 -0.00008 -2.52856 D82 -1.67731 0.00001 0.00000 0.00057 0.00057 -1.67674 D83 2.46206 0.00000 0.00000 0.00044 0.00044 2.46251 D84 2.02979 0.00001 0.00000 0.00045 0.00045 2.03024 D85 0.90266 -0.00001 0.00000 -0.00037 -0.00037 0.90229 D86 -0.40831 -0.00001 0.00000 -0.00109 -0.00109 -0.40941 D87 -0.05237 -0.00001 0.00000 -0.00107 -0.00107 -0.05343 D88 -1.17158 -0.00001 0.00000 -0.00134 -0.00134 -1.17292 D89 1.61568 -0.00001 0.00000 -0.00124 -0.00124 1.61444 D90 -2.33869 0.00001 0.00000 -0.00003 -0.00003 -2.33872 D91 -1.98274 0.00001 0.00000 0.00000 0.00000 -1.98274 D92 -3.10196 0.00000 0.00000 -0.00028 -0.00028 -3.10224 D93 -0.31469 0.00001 0.00000 -0.00018 -0.00018 -0.31487 D94 1.38924 0.00000 0.00000 -0.00053 -0.00053 1.38872 D95 1.74519 0.00000 0.00000 -0.00050 -0.00050 1.74469 D96 0.62598 0.00000 0.00000 -0.00078 -0.00078 0.62520 D97 -2.86994 0.00000 0.00000 -0.00068 -0.00068 -2.87062 D98 0.41284 0.00000 0.00000 0.00034 0.00034 0.41318 D99 2.33960 0.00001 0.00000 0.00042 0.00042 2.34002 D100 -1.38690 -0.00001 0.00000 -0.00001 -0.00001 -1.38691 D101 0.05769 0.00000 0.00000 0.00019 0.00019 0.05788 D102 1.98445 0.00001 0.00000 0.00027 0.00027 1.98472 D103 -1.74205 -0.00001 0.00000 -0.00017 -0.00017 -1.74222 D104 1.17503 0.00001 0.00000 0.00073 0.00073 1.17576 D105 3.10180 0.00002 0.00000 0.00081 0.00081 3.10260 D106 -0.62470 0.00000 0.00000 0.00037 0.00037 -0.62433 D107 -1.61224 0.00000 0.00000 0.00063 0.00063 -1.61161 D108 0.31453 0.00001 0.00000 0.00071 0.00071 0.31523 D109 2.87121 -0.00001 0.00000 0.00027 0.00027 2.87148 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001745 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-2.968753D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6777 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4578 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3916 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3892 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6774 -DE/DX = 0.0 ! ! R11 R(2,10) 2.8791 -DE/DX = 0.0 ! ! R12 R(2,12) 2.778 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6766 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7761 -DE/DX = 0.0 ! ! R15 R(3,9) 2.4576 -DE/DX = 0.0 ! ! R16 R(4,9) 2.392 -DE/DX = 0.0 ! ! R17 R(4,10) 2.7789 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,10) 2.6765 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0204 -DE/DX = 0.0 ! ! R22 R(5,15) 2.4566 -DE/DX = 0.0 ! ! R23 R(5,16) 2.3918 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4567 -DE/DX = 0.0 ! ! R25 R(8,10) 2.7759 -DE/DX = 0.0 ! ! R26 R(8,13) 2.3917 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R30 R(10,13) 1.3892 -DE/DX = 0.0 ! ! R31 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.969 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9015 -DE/DX = 0.0 ! ! A3 A(2,1,11) 127.3343 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8275 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.0632 -DE/DX = 0.0 ! ! A6 A(3,1,11) 87.1664 -DE/DX = 0.0 ! ! A7 A(3,1,12) 85.4729 -DE/DX = 0.0 ! ! A8 A(4,1,11) 82.1697 -DE/DX = 0.0 ! ! A9 A(4,1,12) 122.634 -DE/DX = 0.0 ! ! A10 A(10,1,11) 48.7716 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2346 -DE/DX = 0.0 ! ! A12 A(11,1,12) 43.5881 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.5348 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.1837 -DE/DX = 0.0 ! ! A15 A(1,2,13) 96.2573 -DE/DX = 0.0 ! ! A16 A(1,2,16) 106.9615 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1785 -DE/DX = 0.0 ! ! A18 A(5,2,9) 96.206 -DE/DX = 0.0 ! ! A19 A(5,2,12) 106.9512 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.4961 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.5198 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.9048 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4215 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.819 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.5697 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4797 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.1383 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1521 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.4692 -DE/DX = 0.0 ! ! A30 A(12,2,16) 54.8531 -DE/DX = 0.0 ! ! A31 A(2,5,7) 118.9988 -DE/DX = 0.0 ! ! A32 A(2,5,8) 118.9057 -DE/DX = 0.0 ! ! A33 A(2,5,15) 127.3351 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8266 -DE/DX = 0.0 ! ! A35 A(7,5,10) 131.0489 -DE/DX = 0.0 ! ! A36 A(7,5,15) 87.0462 -DE/DX = 0.0 ! ! A37 A(7,5,16) 85.5144 -DE/DX = 0.0 ! ! A38 A(8,5,15) 82.23 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.6449 -DE/DX = 0.0 ! ! A40 A(10,5,15) 48.8018 -DE/DX = 0.0 ! ! A41 A(10,5,16) 49.2497 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.6005 -DE/DX = 0.0 ! ! A43 A(2,9,3) 48.7777 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2354 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.0878 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5885 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.3574 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.1803 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.1361 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.4971 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.5977 -DE/DX = 0.0 ! ! A52 A(10,9,11) 118.9697 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.9018 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8215 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5669 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4737 -DE/DX = 0.0 ! ! A57 A(1,10,13) 96.2119 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.4789 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1319 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.1526 -DE/DX = 0.0 ! ! A61 A(2,10,14) 122.5059 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.4606 -DE/DX = 0.0 ! ! A63 A(4,10,8) 54.8423 -DE/DX = 0.0 ! ! A64 A(4,10,13) 106.9489 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.8937 -DE/DX = 0.0 ! ! A66 A(5,10,9) 96.2434 -DE/DX = 0.0 ! ! A67 A(5,10,14) 109.4096 -DE/DX = 0.0 ! ! A68 A(8,10,9) 106.9435 -DE/DX = 0.0 ! ! A69 A(8,10,14) 86.8052 -DE/DX = 0.0 ! ! A70 A(9,10,13) 120.5372 -DE/DX = 0.0 ! ! A71 A(9,10,14) 118.1763 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.1742 -DE/DX = 0.0 ! ! A73 A(2,13,7) 48.7995 -DE/DX = 0.0 ! ! A74 A(2,13,8) 49.2464 -DE/DX = 0.0 ! ! A75 A(2,13,15) 131.0435 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.6001 -DE/DX = 0.0 ! ! A77 A(7,13,10) 127.3253 -DE/DX = 0.0 ! ! A78 A(7,13,15) 87.0446 -DE/DX = 0.0 ! ! A79 A(7,13,16) 82.2325 -DE/DX = 0.0 ! ! A80 A(8,13,15) 85.5117 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.6472 -DE/DX = 0.0 ! ! A82 A(10,13,15) 118.9982 -DE/DX = 0.0 ! ! A83 A(10,13,16) 118.9106 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8279 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7003 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -17.9718 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -133.9643 -DE/DX = 0.0 ! ! D4 D(3,1,2,16) -113.5733 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 35.8837 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -164.3878 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) 79.6197 -DE/DX = 0.0 ! ! D8 D(4,1,2,16) 100.0107 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) -67.1403 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) 92.5882 -DE/DX = 0.0 ! ! D11 D(11,1,2,13) -23.4043 -DE/DX = 0.0 ! ! D12 D(11,1,2,16) -3.0133 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) 145.9909 -DE/DX = 0.0 ! ! D14 D(3,1,10,8) 172.2809 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) 123.3494 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) -113.8119 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) 177.7093 -DE/DX = 0.0 ! ! D18 D(11,1,10,8) -156.0007 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) 155.0678 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) -82.0935 -DE/DX = 0.0 ! ! D21 D(12,1,10,5) 118.779 -DE/DX = 0.0 ! ! D22 D(12,1,10,8) 145.069 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) 96.1376 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) -141.0238 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 177.7492 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) -35.7744 -DE/DX = 0.0 ! ! D27 D(1,2,5,15) 67.3421 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) 18.0197 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) 164.4961 -DE/DX = 0.0 ! ! D30 D(6,2,5,15) -92.3874 -DE/DX = 0.0 ! ! D31 D(9,2,5,7) 134.0663 -DE/DX = 0.0 ! ! D32 D(9,2,5,8) -79.4573 -DE/DX = 0.0 ! ! D33 D(9,2,5,15) 23.6592 -DE/DX = 0.0 ! ! D34 D(12,2,5,7) 113.7155 -DE/DX = 0.0 ! ! D35 D(12,2,5,8) -99.808 -DE/DX = 0.0 ! ! D36 D(12,2,5,15) 3.3085 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) 155.0713 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) 96.1437 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) 123.363 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) -82.082 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) -141.0096 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) -113.7903 -DE/DX = 0.0 ! ! D43 D(13,2,9,3) 177.717 -DE/DX = 0.0 ! ! D44 D(13,2,9,4) 118.7894 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) 146.0087 -DE/DX = 0.0 ! ! D46 D(16,2,9,3) -155.9978 -DE/DX = 0.0 ! ! D47 D(16,2,9,4) 145.0746 -DE/DX = 0.0 ! ! D48 D(16,2,9,11) 172.2939 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) -138.6151 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) 138.5933 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) 179.8975 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) -97.1172 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) -179.9089 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) -138.6047 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) -179.9218 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) 97.2866 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) 138.5908 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) 51.8646 -DE/DX = 0.0 ! ! D59 D(1,2,13,7) -155.0122 -DE/DX = 0.0 ! ! D60 D(1,2,13,8) -96.0842 -DE/DX = 0.0 ! ! D61 D(1,2,13,15) -123.5556 -DE/DX = 0.0 ! ! D62 D(6,2,13,7) 82.1369 -DE/DX = 0.0 ! ! D63 D(6,2,13,8) 141.0649 -DE/DX = 0.0 ! ! D64 D(6,2,13,15) 113.5934 -DE/DX = 0.0 ! ! D65 D(9,2,13,7) -177.5166 -DE/DX = 0.0 ! ! D66 D(9,2,13,8) -118.5886 -DE/DX = 0.0 ! ! D67 D(9,2,13,15) -146.0601 -DE/DX = 0.0 ! ! D68 D(12,2,13,7) 156.2101 -DE/DX = 0.0 ! ! D69 D(12,2,13,8) -144.8619 -DE/DX = 0.0 ! ! D70 D(12,2,13,15) -172.3333 -DE/DX = 0.0 ! ! D71 D(1,4,9,10) 116.1367 -DE/DX = 0.0 ! ! D72 D(7,5,10,1) -146.0759 -DE/DX = 0.0 ! ! D73 D(7,5,10,4) -172.3452 -DE/DX = 0.0 ! ! D74 D(7,5,10,9) -123.5765 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) 113.5918 -DE/DX = 0.0 ! ! D76 D(15,5,10,1) -177.5277 -DE/DX = 0.0 ! ! D77 D(15,5,10,4) 156.2029 -DE/DX = 0.0 ! ! D78 D(15,5,10,9) -155.0284 -DE/DX = 0.0 ! ! D79 D(15,5,10,14) 82.14 -DE/DX = 0.0 ! ! D80 D(16,5,10,1) -118.6019 -DE/DX = 0.0 ! ! D81 D(16,5,10,4) -144.8713 -DE/DX = 0.0 ! ! D82 D(16,5,10,9) -96.1026 -DE/DX = 0.0 ! ! D83 D(16,5,10,14) 141.0658 -DE/DX = 0.0 ! ! D84 D(13,5,16,2) 116.2982 -DE/DX = 0.0 ! ! D85 D(5,8,10,13) 51.7186 -DE/DX = 0.0 ! ! D86 D(3,9,10,5) -23.3946 -DE/DX = 0.0 ! ! D87 D(3,9,10,8) -3.0004 -DE/DX = 0.0 ! ! D88 D(3,9,10,13) -67.1267 -DE/DX = 0.0 ! ! D89 D(3,9,10,14) 92.5718 -DE/DX = 0.0 ! ! D90 D(11,9,10,5) -133.9972 -DE/DX = 0.0 ! ! D91 D(11,9,10,8) -113.6029 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) -177.7292 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) -18.0307 -DE/DX = 0.0 ! ! D94 D(12,9,10,5) 79.5979 -DE/DX = 0.0 ! ! D95 D(12,9,10,8) 99.9921 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) 35.8658 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) -164.4357 -DE/DX = 0.0 ! ! D98 D(1,10,13,7) 23.6538 -DE/DX = 0.0 ! ! D99 D(1,10,13,15) 134.0493 -DE/DX = 0.0 ! ! D100 D(1,10,13,16) -79.4636 -DE/DX = 0.0 ! ! D101 D(4,10,13,7) 3.3054 -DE/DX = 0.0 ! ! D102 D(4,10,13,15) 113.7009 -DE/DX = 0.0 ! ! D103 D(4,10,13,16) -99.812 -DE/DX = 0.0 ! ! D104 D(9,10,13,7) 67.3245 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) 177.72 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) -35.7929 -DE/DX = 0.0 ! ! D107 D(14,10,13,7) -92.3744 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) 18.0211 -DE/DX = 0.0 ! ! D109 D(14,10,13,16) 164.5082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730145 0.142358 -2.382245 2 6 0 1.938626 -0.539402 -2.452503 3 1 0 -0.155655 -0.325295 -2.775248 4 1 0 0.731968 1.212820 -2.471982 5 6 0 3.093188 0.013254 -1.912685 6 1 0 1.913624 -1.602086 -2.618485 7 1 0 4.008080 -0.551967 -1.948391 8 1 0 3.237122 1.076116 -1.972416 9 6 0 0.333745 0.082675 -0.401707 10 6 0 1.489272 0.633511 0.138213 11 1 0 -0.580030 0.649676 -0.365558 12 1 0 0.187733 -0.979844 -0.341148 13 6 0 2.696734 -0.049774 0.067389 14 1 0 1.515916 1.696151 0.304258 15 1 0 3.583464 0.415919 0.460614 16 1 0 2.693513 -1.120405 0.155082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389302 0.000000 3 H 1.076008 2.129793 0.000000 4 H 1.074218 2.127601 1.801566 0.000000 5 C 2.412701 1.389189 3.378404 2.706868 0.000000 6 H 2.121206 1.075859 2.436531 3.056382 2.121049 7 H 3.378635 2.130006 4.251089 3.757863 1.076001 8 H 2.706436 2.127551 3.757583 2.558135 1.074225 9 C 2.020700 2.677385 2.457570 2.392039 3.146808 10 C 2.677726 2.879141 3.480424 2.778889 2.676462 11 H 2.457836 3.480356 2.633869 2.544699 4.036232 12 H 2.391574 2.778027 2.543854 3.105547 3.449296 13 C 3.147236 2.676625 4.036412 3.450052 2.020356 14 H 3.201407 3.574369 4.045213 2.925012 3.199182 15 H 4.037091 3.479134 5.000120 4.167277 2.456635 16 H 3.447812 2.776133 4.163747 4.024060 2.391773 6 7 8 9 10 6 H 0.000000 7 H 2.436908 0.000000 8 H 3.056439 1.801557 0.000000 9 C 3.201335 4.036798 3.447267 0.000000 10 C 3.574542 3.479033 2.775902 1.389307 0.000000 11 H 4.045296 5.000006 4.163472 1.076003 2.129802 12 H 2.924405 4.166697 4.023280 1.074214 2.127606 13 C 3.199509 2.456664 2.391747 2.412739 1.389194 14 H 4.424813 4.042195 2.920657 2.121136 1.075864 15 H 4.042469 2.630666 2.544690 3.378656 2.130007 16 H 2.921115 2.544761 3.105875 2.706643 2.127605 11 12 13 14 15 11 H 0.000000 12 H 1.801497 0.000000 13 C 3.378440 2.706847 0.000000 14 H 2.436546 3.056398 2.121012 0.000000 15 H 4.251104 3.757920 1.076004 2.436841 0.000000 16 H 3.757703 2.558307 1.074221 3.056464 1.801569 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 0.979800 -1.204706 -0.255945 2 6 0 1.412587 0.003026 0.277194 3 1 0 1.305479 -2.122714 0.201207 4 1 0 0.826198 -1.278702 -1.316546 5 6 0 0.974414 1.207988 -0.257518 6 1 0 1.805484 0.004630 1.278744 7 1 0 1.296304 2.128363 0.197535 8 1 0 0.818758 1.279422 -1.318003 9 6 0 -0.974996 -1.208331 0.255904 10 6 0 -1.412687 -0.002305 -0.277108 11 1 0 -1.297512 -2.127625 -0.200894 12 1 0 -0.820574 -1.281661 1.316428 13 6 0 -0.979196 1.204404 0.257493 14 1 0 -1.805347 -0.002285 -1.278758 15 1 0 -1.304484 2.123472 -0.197793 16 1 0 -0.823842 1.276644 1.317963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900516 4.0334419 2.4710360 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10050 -1.03223 -0.95526 -0.87206 Alpha occ. eigenvalues -- -0.76462 -0.74758 -0.65467 -0.63082 -0.60690 Alpha occ. eigenvalues -- -0.57232 -0.52885 -0.50796 -0.50749 -0.50300 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28108 Alpha virt. eigenvalues -- 0.14415 0.20670 0.27995 0.28794 0.30962 Alpha virt. eigenvalues -- 0.32799 0.33102 0.34122 0.37747 0.38032 Alpha virt. eigenvalues -- 0.38460 0.38817 0.41873 0.53026 0.53987 Alpha virt. eigenvalues -- 0.57302 0.57371 0.88001 0.88830 0.89391 Alpha virt. eigenvalues -- 0.93597 0.97945 0.98267 1.06943 1.07131 Alpha virt. eigenvalues -- 1.07494 1.09161 1.12154 1.14686 1.20029 Alpha virt. eigenvalues -- 1.26112 1.28960 1.29590 1.31537 1.33173 Alpha virt. eigenvalues -- 1.34301 1.38371 1.40628 1.41960 1.43376 Alpha virt. eigenvalues -- 1.45954 1.48809 1.61296 1.62728 1.67700 Alpha virt. eigenvalues -- 1.77763 1.95839 2.00029 2.28282 2.30768 Alpha virt. eigenvalues -- 2.75337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372808 0.438427 0.387640 0.397080 -0.112716 -0.042376 2 C 0.438427 5.303676 -0.044563 -0.049672 0.438405 0.407721 3 H 0.387640 -0.044563 0.471908 -0.024078 0.003387 -0.002386 4 H 0.397080 -0.049672 -0.024078 0.474287 0.000560 0.002272 5 C -0.112716 0.438405 0.003387 0.000560 5.373301 -0.042410 6 H -0.042376 0.407721 -0.002386 0.002272 -0.042410 0.468715 7 H 0.003382 -0.044507 -0.000062 -0.000042 0.387631 -0.002379 8 H 0.000567 -0.049672 -0.000042 0.001846 0.397089 0.002273 9 C 0.093381 -0.055711 -0.010529 -0.021000 -0.018457 0.000225 10 C -0.055658 -0.052641 0.001085 -0.006370 -0.055848 0.000009 11 H -0.010519 0.001084 -0.000289 -0.000566 0.000187 -0.000016 12 H -0.021031 -0.006378 -0.000566 0.000958 0.000461 0.000393 13 C -0.018444 -0.055820 0.000187 0.000459 0.093260 0.000213 14 H 0.000224 0.000009 -0.000016 0.000394 0.000215 0.000004 15 H 0.000187 0.001088 0.000000 -0.000011 -0.010563 -0.000016 16 H 0.000461 -0.006401 -0.000011 -0.000005 -0.021025 0.000399 7 8 9 10 11 12 1 C 0.003382 0.000567 0.093381 -0.055658 -0.010519 -0.021031 2 C -0.044507 -0.049672 -0.055711 -0.052641 0.001084 -0.006378 3 H -0.000062 -0.000042 -0.010529 0.001085 -0.000289 -0.000566 4 H -0.000042 0.001846 -0.021000 -0.006370 -0.000566 0.000958 5 C 0.387631 0.397089 -0.018457 -0.055848 0.000187 0.000461 6 H -0.002379 0.002273 0.000225 0.000009 -0.000016 0.000393 7 H 0.471771 -0.024063 0.000187 0.001088 0.000000 -0.000011 8 H -0.024063 0.474286 0.000462 -0.006406 -0.000011 -0.000005 9 C 0.000187 0.000462 5.372827 0.438443 0.387647 0.397073 10 C 0.001088 -0.006406 0.438443 5.303579 -0.044552 -0.049671 11 H 0.000000 -0.000011 0.387647 -0.044552 0.471895 -0.024085 12 H -0.000011 -0.000005 0.397073 -0.049671 -0.024085 0.474341 13 C -0.010567 -0.021032 -0.112696 0.438415 0.003386 0.000561 14 H -0.000016 0.000399 -0.042396 0.407721 -0.002387 0.002273 15 H -0.000293 -0.000563 0.003383 -0.044512 -0.000062 -0.000042 16 H -0.000563 0.000961 0.000564 -0.049656 -0.000042 0.001846 13 14 15 16 1 C -0.018444 0.000224 0.000187 0.000461 2 C -0.055820 0.000009 0.001088 -0.006401 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000459 0.000394 -0.000011 -0.000005 5 C 0.093260 0.000215 -0.010563 -0.021025 6 H 0.000213 0.000004 -0.000016 0.000399 7 H -0.010567 -0.000016 -0.000293 -0.000563 8 H -0.021032 0.000399 -0.000563 0.000961 9 C -0.112696 -0.042396 0.003383 0.000564 10 C 0.438415 0.407721 -0.044512 -0.049656 11 H 0.003386 -0.002387 -0.000062 -0.000042 12 H 0.000561 0.002273 -0.000042 0.001846 13 C 5.373277 -0.042423 0.387629 0.397081 14 H -0.042423 0.468771 -0.002380 0.002273 15 H 0.387629 -0.002380 0.471771 -0.024063 16 H 0.397081 0.002273 -0.024063 0.474265 Mulliken atomic charges: 1 1 C -0.433412 2 C -0.225046 3 H 0.218335 4 H 0.223888 5 C -0.433478 6 H 0.207360 7 H 0.218444 8 H 0.223909 9 C -0.433403 10 C -0.225026 11 H 0.218329 12 H 0.223883 13 C -0.433486 14 H 0.207336 15 H 0.218448 16 H 0.223918 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008811 2 C -0.017686 5 C 0.008875 9 C 0.008810 10 C -0.017690 13 C 0.008880 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0023 Z= 0.0000 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6422 ZZ= -36.8779 XY= -0.0171 XZ= 2.0322 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4076 YY= 3.3216 ZZ= 2.0859 XY= -0.0171 XZ= 2.0322 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0037 YYY= 0.0181 ZZZ= -0.0010 XYY= -0.0005 XXY= -0.0028 XXZ= -0.0002 XZZ= 0.0021 YZZ= -0.0040 YYZ= 0.0006 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6758 YYYY= -308.3526 ZZZZ= -86.4624 XXXY= -0.1145 XXXZ= 13.2779 YYYX= -0.0328 YYYZ= 0.0207 ZZZX= 2.6598 ZZZY= 0.0073 XXYY= -111.5203 XXZZ= -73.4705 YYZZ= -68.8127 XXYZ= 0.0112 YYXZ= 4.0374 ZZXY= -0.0070 N-N= 2.317491957052D+02 E-N=-1.001839160986D+03 KE= 2.312266248806D+02 1|1|UNPC-CHWS-LAP65|FTS|RHF|3-21G|C6H10|SL2010|30-Nov-2012|0||# opt=(t s,modredundant,noeigen) freq hf/3-21g geom=connectivity||Title Card Re quired||0,1|C,0.7301454898,0.1423582796,-2.3822454218|C,1.9386264299,- 0.5394022289,-2.4525028292|H,-0.155654612,-0.3252949191,-2.7752481098| H,0.7319675268,1.2128198138,-2.4719822135|C,3.0931881226,0.0132541879, -1.9126846276|H,1.9136240077,-1.6020859012,-2.6184850614|H,4.008080114 1,-0.5519668166,-1.9483911769|H,3.2371222152,1.0761161355,-1.972415935 2|C,0.3337453127,0.0826752934,-0.4017065702|C,1.4892719394,0.633511418 8,0.1382128938|H,-0.5800302314,0.6496759312,-0.3655581781|H,0.18773274 15,-0.9798443302,-0.341148422|C,2.696734358,-0.049773781,0.0673891613| H,1.5159160005,1.6961509857,0.3042581097|H,3.5834636195,0.4159185937,0 .4606137039|H,2.6935125958,-1.1204047926,0.155081567||Version=EM64W-G0 9RevC.01|State=1-A|HF=-231.6193218|RMSD=8.907e-009|RMSF=3.073e-005|Dip ole=0.0009293,-0.0000969,-0.0000591|Quadrupole=2.2045381,1.9327347,-4. 1372728,-0.0555635,1.3192422,0.1307321|PG=C01 [X(C6H10)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 13:37:36 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\CHAIR_TS_OPT_FREQ_2.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7301454898,0.1423582796,-2.3822454218 C,0,1.9386264299,-0.5394022289,-2.4525028292 H,0,-0.155654612,-0.3252949191,-2.7752481098 H,0,0.7319675268,1.2128198138,-2.4719822135 C,0,3.0931881226,0.0132541879,-1.9126846276 H,0,1.9136240077,-1.6020859012,-2.6184850614 H,0,4.0080801141,-0.5519668166,-1.9483911769 H,0,3.2371222152,1.0761161355,-1.9724159352 C,0,0.3337453127,0.0826752934,-0.4017065702 C,0,1.4892719394,0.6335114188,0.1382128938 H,0,-0.5800302314,0.6496759312,-0.3655581781 H,0,0.1877327415,-0.9798443302,-0.341148422 C,0,2.696734358,-0.049773781,0.0673891613 H,0,1.5159160005,1.6961509857,0.3042581097 H,0,3.5834636195,0.4159185937,0.4606137039 H,0,2.6935125958,-1.1204047926,0.155081567 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6777 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4578 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.3916 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3892 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6774 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.8791 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.778 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.6766 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7761 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.4576 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.392 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.7789 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.6765 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.0204 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.4566 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.3918 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.4567 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.7759 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.3917 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.3892 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.969 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.9015 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 127.3343 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8275 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 131.0632 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 87.1664 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 85.4729 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 82.1697 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 122.634 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 48.7716 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 49.2346 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 43.5881 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 120.5348 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 118.1837 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 96.2573 calculate D2E/DX2 analytically ! ! A16 A(1,2,16) 106.9615 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 118.1785 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 96.206 calculate D2E/DX2 analytically ! ! A19 A(5,2,12) 106.9512 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 109.4961 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 122.5198 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 86.9048 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 109.4215 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.819 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 53.5697 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 59.4797 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 44.1383 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 44.1521 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 59.4692 calculate D2E/DX2 analytically ! ! A30 A(12,2,16) 54.8531 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 118.9988 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 118.9057 calculate D2E/DX2 analytically ! ! A33 A(2,5,15) 127.3351 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 113.8266 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 131.0489 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 87.0462 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 85.5144 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 82.23 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 122.6449 calculate D2E/DX2 analytically ! ! A40 A(10,5,15) 48.8018 calculate D2E/DX2 analytically ! ! A41 A(10,5,16) 49.2497 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 43.6005 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 48.7777 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.2354 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 131.0878 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 43.5885 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 127.3574 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 87.1803 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 82.1361 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 85.4971 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 122.5977 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 118.9697 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.9018 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 113.8215 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 53.5669 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 59.4737 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 96.2119 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 109.4789 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 44.1319 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 44.1526 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 122.5059 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 59.4606 calculate D2E/DX2 analytically ! ! A63 A(4,10,8) 54.8423 calculate D2E/DX2 analytically ! ! A64 A(4,10,13) 106.9489 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 86.8937 calculate D2E/DX2 analytically ! ! A66 A(5,10,9) 96.2434 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 109.4096 calculate D2E/DX2 analytically ! ! A68 A(8,10,9) 106.9435 calculate D2E/DX2 analytically ! ! A69 A(8,10,14) 86.8052 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 120.5372 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 118.1763 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 118.1742 calculate D2E/DX2 analytically ! ! A73 A(2,13,7) 48.7995 calculate D2E/DX2 analytically ! ! A74 A(2,13,8) 49.2464 calculate D2E/DX2 analytically ! ! A75 A(2,13,15) 131.0435 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 43.6001 calculate D2E/DX2 analytically ! ! A77 A(7,13,10) 127.3253 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 87.0446 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 82.2325 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 85.5117 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 122.6472 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 118.9982 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 118.9106 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 113.8279 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.7003 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -17.9718 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -133.9643 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) -113.5733 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 35.8837 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -164.3878 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) 79.6197 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) 100.0107 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) -67.1403 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) 92.5882 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,13) -23.4043 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,16) -3.0133 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) 145.9909 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,8) 172.2809 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) 123.3494 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) -113.8119 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,5) 177.7093 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,8) -156.0007 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) 155.0678 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) -82.0935 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,5) 118.779 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,8) 145.069 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) 96.1376 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) -141.0238 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) 177.7492 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) -35.7744 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,15) 67.3421 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) 18.0197 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) 164.4961 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,15) -92.3874 calculate D2E/DX2 analytically ! ! D31 D(9,2,5,7) 134.0663 calculate D2E/DX2 analytically ! ! D32 D(9,2,5,8) -79.4573 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,15) 23.6592 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,7) 113.7155 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,8) -99.808 calculate D2E/DX2 analytically ! ! D36 D(12,2,5,15) 3.3085 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) 155.0713 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) 96.1437 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) 123.363 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) -82.082 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) -141.0096 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) -113.7903 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,3) 177.717 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,4) 118.7894 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) 146.0087 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,3) -155.9978 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,4) 145.0746 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,11) 172.2939 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) -138.6151 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,8) 138.5933 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) 179.8975 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) -97.1172 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,8) -179.9089 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) -138.6047 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,4) -179.9218 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) 97.2866 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,14) 138.5908 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,1) 51.8646 calculate D2E/DX2 analytically ! ! D59 D(1,2,13,7) -155.0122 calculate D2E/DX2 analytically ! ! D60 D(1,2,13,8) -96.0842 calculate D2E/DX2 analytically ! ! D61 D(1,2,13,15) -123.5556 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,7) 82.1369 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,8) 141.0649 calculate D2E/DX2 analytically ! ! D64 D(6,2,13,15) 113.5934 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,7) -177.5166 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,8) -118.5886 calculate D2E/DX2 analytically ! ! D67 D(9,2,13,15) -146.0601 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,7) 156.2101 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,8) -144.8619 calculate D2E/DX2 analytically ! ! D70 D(12,2,13,15) -172.3333 calculate D2E/DX2 analytically ! ! D71 D(1,4,9,10) 116.1367 calculate D2E/DX2 analytically ! ! D72 D(7,5,10,1) -146.0759 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,4) -172.3452 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,9) -123.5765 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,14) 113.5918 calculate D2E/DX2 analytically ! ! D76 D(15,5,10,1) -177.5277 calculate D2E/DX2 analytically ! ! D77 D(15,5,10,4) 156.2029 calculate D2E/DX2 analytically ! ! D78 D(15,5,10,9) -155.0284 calculate D2E/DX2 analytically ! ! D79 D(15,5,10,14) 82.14 calculate D2E/DX2 analytically ! ! D80 D(16,5,10,1) -118.6019 calculate D2E/DX2 analytically ! ! D81 D(16,5,10,4) -144.8713 calculate D2E/DX2 analytically ! ! D82 D(16,5,10,9) -96.1026 calculate D2E/DX2 analytically ! ! D83 D(16,5,10,14) 141.0658 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,2) 116.2982 calculate D2E/DX2 analytically ! ! D85 D(5,8,10,13) 51.7186 calculate D2E/DX2 analytically ! ! D86 D(3,9,10,5) -23.3946 calculate D2E/DX2 analytically ! ! D87 D(3,9,10,8) -3.0004 calculate D2E/DX2 analytically ! ! D88 D(3,9,10,13) -67.1267 calculate D2E/DX2 analytically ! ! D89 D(3,9,10,14) 92.5718 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,5) -133.9972 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,8) -113.6029 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) -177.7292 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) -18.0307 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,5) 79.5979 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,8) 99.9921 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) 35.8658 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) -164.4357 calculate D2E/DX2 analytically ! ! D98 D(1,10,13,7) 23.6538 calculate D2E/DX2 analytically ! ! D99 D(1,10,13,15) 134.0493 calculate D2E/DX2 analytically ! ! D100 D(1,10,13,16) -79.4636 calculate D2E/DX2 analytically ! ! D101 D(4,10,13,7) 3.3054 calculate D2E/DX2 analytically ! ! D102 D(4,10,13,15) 113.7009 calculate D2E/DX2 analytically ! ! D103 D(4,10,13,16) -99.812 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,7) 67.3245 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) 177.72 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) -35.7929 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,7) -92.3744 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) 18.0211 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) 164.5082 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730145 0.142358 -2.382245 2 6 0 1.938626 -0.539402 -2.452503 3 1 0 -0.155655 -0.325295 -2.775248 4 1 0 0.731968 1.212820 -2.471982 5 6 0 3.093188 0.013254 -1.912685 6 1 0 1.913624 -1.602086 -2.618485 7 1 0 4.008080 -0.551967 -1.948391 8 1 0 3.237122 1.076116 -1.972416 9 6 0 0.333745 0.082675 -0.401707 10 6 0 1.489272 0.633511 0.138213 11 1 0 -0.580030 0.649676 -0.365558 12 1 0 0.187733 -0.979844 -0.341148 13 6 0 2.696734 -0.049774 0.067389 14 1 0 1.515916 1.696151 0.304258 15 1 0 3.583464 0.415919 0.460614 16 1 0 2.693513 -1.120405 0.155082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389302 0.000000 3 H 1.076008 2.129793 0.000000 4 H 1.074218 2.127601 1.801566 0.000000 5 C 2.412701 1.389189 3.378404 2.706868 0.000000 6 H 2.121206 1.075859 2.436531 3.056382 2.121049 7 H 3.378635 2.130006 4.251089 3.757863 1.076001 8 H 2.706436 2.127551 3.757583 2.558135 1.074225 9 C 2.020700 2.677385 2.457570 2.392039 3.146808 10 C 2.677726 2.879141 3.480424 2.778889 2.676462 11 H 2.457836 3.480356 2.633869 2.544699 4.036232 12 H 2.391574 2.778027 2.543854 3.105547 3.449296 13 C 3.147236 2.676625 4.036412 3.450052 2.020356 14 H 3.201407 3.574369 4.045213 2.925012 3.199182 15 H 4.037091 3.479134 5.000120 4.167277 2.456635 16 H 3.447812 2.776133 4.163747 4.024060 2.391773 6 7 8 9 10 6 H 0.000000 7 H 2.436908 0.000000 8 H 3.056439 1.801557 0.000000 9 C 3.201335 4.036798 3.447267 0.000000 10 C 3.574542 3.479033 2.775902 1.389307 0.000000 11 H 4.045296 5.000006 4.163472 1.076003 2.129802 12 H 2.924405 4.166697 4.023280 1.074214 2.127606 13 C 3.199509 2.456664 2.391747 2.412739 1.389194 14 H 4.424813 4.042195 2.920657 2.121136 1.075864 15 H 4.042469 2.630666 2.544690 3.378656 2.130007 16 H 2.921115 2.544761 3.105875 2.706643 2.127605 11 12 13 14 15 11 H 0.000000 12 H 1.801497 0.000000 13 C 3.378440 2.706847 0.000000 14 H 2.436546 3.056398 2.121012 0.000000 15 H 4.251104 3.757920 1.076004 2.436841 0.000000 16 H 3.757703 2.558307 1.074221 3.056464 1.801569 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 0.979800 -1.204706 -0.255945 2 6 0 1.412587 0.003026 0.277194 3 1 0 1.305479 -2.122714 0.201207 4 1 0 0.826198 -1.278702 -1.316546 5 6 0 0.974414 1.207988 -0.257518 6 1 0 1.805484 0.004630 1.278744 7 1 0 1.296304 2.128363 0.197535 8 1 0 0.818758 1.279422 -1.318003 9 6 0 -0.974996 -1.208331 0.255904 10 6 0 -1.412687 -0.002305 -0.277108 11 1 0 -1.297512 -2.127625 -0.200894 12 1 0 -0.820574 -1.281661 1.316428 13 6 0 -0.979196 1.204404 0.257493 14 1 0 -1.805347 -0.002285 -1.278758 15 1 0 -1.304484 2.123472 -0.197793 16 1 0 -0.823842 1.276644 1.317963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900516 4.0334419 2.4710360 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 231.7491957052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\CHAIR_BOAT\CHAIR_TS_OPT_FREQ_2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321778 A.U. after 1 cycles Convg = 0.2537D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.14D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.71D-10 5.56D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.16D-11 1.53D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.83D-12 4.29D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.01D-14 7.26D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10050 -1.03223 -0.95526 -0.87206 Alpha occ. eigenvalues -- -0.76462 -0.74758 -0.65467 -0.63082 -0.60690 Alpha occ. eigenvalues -- -0.57232 -0.52885 -0.50796 -0.50749 -0.50300 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28108 Alpha virt. eigenvalues -- 0.14415 0.20670 0.27995 0.28794 0.30962 Alpha virt. eigenvalues -- 0.32799 0.33102 0.34122 0.37747 0.38032 Alpha virt. eigenvalues -- 0.38460 0.38817 0.41873 0.53026 0.53987 Alpha virt. eigenvalues -- 0.57302 0.57371 0.88001 0.88830 0.89391 Alpha virt. eigenvalues -- 0.93597 0.97945 0.98267 1.06943 1.07131 Alpha virt. eigenvalues -- 1.07494 1.09161 1.12154 1.14686 1.20029 Alpha virt. eigenvalues -- 1.26112 1.28960 1.29590 1.31537 1.33173 Alpha virt. eigenvalues -- 1.34301 1.38371 1.40628 1.41960 1.43376 Alpha virt. eigenvalues -- 1.45954 1.48809 1.61296 1.62728 1.67700 Alpha virt. eigenvalues -- 1.77763 1.95839 2.00029 2.28282 2.30768 Alpha virt. eigenvalues -- 2.75337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372808 0.438427 0.387640 0.397080 -0.112716 -0.042376 2 C 0.438427 5.303676 -0.044563 -0.049672 0.438405 0.407721 3 H 0.387640 -0.044563 0.471908 -0.024078 0.003387 -0.002386 4 H 0.397080 -0.049672 -0.024078 0.474287 0.000560 0.002272 5 C -0.112716 0.438405 0.003387 0.000560 5.373301 -0.042410 6 H -0.042376 0.407721 -0.002386 0.002272 -0.042410 0.468715 7 H 0.003382 -0.044507 -0.000062 -0.000042 0.387631 -0.002379 8 H 0.000567 -0.049672 -0.000042 0.001846 0.397089 0.002273 9 C 0.093381 -0.055711 -0.010529 -0.021000 -0.018457 0.000225 10 C -0.055658 -0.052641 0.001085 -0.006370 -0.055848 0.000009 11 H -0.010519 0.001084 -0.000289 -0.000566 0.000187 -0.000016 12 H -0.021031 -0.006378 -0.000566 0.000958 0.000461 0.000393 13 C -0.018444 -0.055820 0.000187 0.000459 0.093260 0.000213 14 H 0.000224 0.000009 -0.000016 0.000394 0.000215 0.000004 15 H 0.000187 0.001088 0.000000 -0.000011 -0.010563 -0.000016 16 H 0.000461 -0.006401 -0.000011 -0.000005 -0.021025 0.000399 7 8 9 10 11 12 1 C 0.003382 0.000567 0.093381 -0.055658 -0.010519 -0.021031 2 C -0.044507 -0.049672 -0.055711 -0.052641 0.001084 -0.006378 3 H -0.000062 -0.000042 -0.010529 0.001085 -0.000289 -0.000566 4 H -0.000042 0.001846 -0.021000 -0.006370 -0.000566 0.000958 5 C 0.387631 0.397089 -0.018457 -0.055848 0.000187 0.000461 6 H -0.002379 0.002273 0.000225 0.000009 -0.000016 0.000393 7 H 0.471771 -0.024063 0.000187 0.001088 0.000000 -0.000011 8 H -0.024063 0.474286 0.000462 -0.006406 -0.000011 -0.000005 9 C 0.000187 0.000462 5.372827 0.438443 0.387647 0.397073 10 C 0.001088 -0.006406 0.438443 5.303579 -0.044552 -0.049671 11 H 0.000000 -0.000011 0.387647 -0.044552 0.471895 -0.024085 12 H -0.000011 -0.000005 0.397073 -0.049671 -0.024085 0.474341 13 C -0.010567 -0.021032 -0.112696 0.438415 0.003386 0.000561 14 H -0.000016 0.000399 -0.042396 0.407721 -0.002387 0.002273 15 H -0.000293 -0.000563 0.003383 -0.044512 -0.000062 -0.000042 16 H -0.000563 0.000961 0.000564 -0.049656 -0.000042 0.001846 13 14 15 16 1 C -0.018444 0.000224 0.000187 0.000461 2 C -0.055820 0.000009 0.001088 -0.006401 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000459 0.000394 -0.000011 -0.000005 5 C 0.093260 0.000215 -0.010563 -0.021025 6 H 0.000213 0.000004 -0.000016 0.000399 7 H -0.010567 -0.000016 -0.000293 -0.000563 8 H -0.021032 0.000399 -0.000563 0.000961 9 C -0.112696 -0.042396 0.003383 0.000564 10 C 0.438415 0.407721 -0.044512 -0.049656 11 H 0.003386 -0.002387 -0.000062 -0.000042 12 H 0.000561 0.002273 -0.000042 0.001846 13 C 5.373277 -0.042423 0.387629 0.397081 14 H -0.042423 0.468771 -0.002380 0.002273 15 H 0.387629 -0.002380 0.471771 -0.024063 16 H 0.397081 0.002273 -0.024063 0.474265 Mulliken atomic charges: 1 1 C -0.433412 2 C -0.225046 3 H 0.218335 4 H 0.223888 5 C -0.433478 6 H 0.207360 7 H 0.218444 8 H 0.223909 9 C -0.433403 10 C -0.225026 11 H 0.218329 12 H 0.223883 13 C -0.433486 14 H 0.207336 15 H 0.218448 16 H 0.223918 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008811 2 C -0.017686 5 C 0.008875 9 C 0.008810 10 C -0.017690 13 C 0.008880 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084209 2 C -0.212237 3 H 0.017855 4 H -0.009667 5 C 0.084099 6 H 0.027382 7 H 0.018013 8 H -0.009664 9 C 0.084211 10 C -0.212291 11 H 0.017870 12 H -0.009691 13 C 0.084186 14 H 0.027375 15 H 0.018011 16 H -0.009659 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092398 2 C -0.184855 3 H 0.000000 4 H 0.000000 5 C 0.092447 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092389 10 C -0.184916 11 H 0.000000 12 H 0.000000 13 C 0.092538 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0023 Z= 0.0000 Tot= 0.0024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6422 ZZ= -36.8779 XY= -0.0171 XZ= 2.0322 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4076 YY= 3.3216 ZZ= 2.0859 XY= -0.0171 XZ= 2.0322 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0037 YYY= 0.0181 ZZZ= -0.0010 XYY= -0.0005 XXY= -0.0028 XXZ= -0.0002 XZZ= 0.0021 YZZ= -0.0040 YYZ= 0.0006 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6758 YYYY= -308.3526 ZZZZ= -86.4624 XXXY= -0.1145 XXXZ= 13.2779 YYYX= -0.0328 YYYZ= 0.0207 ZZZX= 2.6598 ZZZY= 0.0073 XXYY= -111.5203 XXZZ= -73.4705 YYZZ= -68.8127 XXYZ= 0.0112 YYXZ= 4.0374 ZZXY= -0.0070 N-N= 2.317491957052D+02 E-N=-1.001839162039D+03 KE= 2.312266252235D+02 Exact polarizability: 64.169 -0.017 70.951 5.807 0.012 49.747 Approx polarizability: 63.872 -0.015 69.202 7.400 0.015 45.857 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0827 -4.6595 0.0004 0.0008 0.0012 0.7721 Low frequencies --- 4.9122 209.4001 395.9133 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0827 209.4001 395.9133 Red. masses -- 9.8702 2.2191 6.7666 Frc consts -- 3.8920 0.0573 0.6249 IR Inten -- 5.8410 1.5688 0.0000 Raman Activ -- 0.0001 0.0000 16.8919 Depolar (P) -- 0.7451 0.2986 0.3822 Depolar (U) -- 0.8539 0.4599 0.5530 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 6 -0.43 0.06 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.03 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.24 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 -0.43 0.06 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 12 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.15 0.02 0.01 13 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.04 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2005 421.8334 496.7809 Red. masses -- 4.3753 1.9987 1.8039 Frc consts -- 0.4530 0.2095 0.2623 IR Inten -- 0.0029 6.3600 0.0000 Raman Activ -- 17.2254 0.0080 3.8908 Depolar (P) -- 0.7500 0.7491 0.5430 Depolar (U) -- 0.8571 0.8565 0.7038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.04 0.06 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 1 -0.16 0.14 -0.04 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 1 -0.26 0.22 0.05 0.18 0.25 -0.09 -0.02 0.36 -0.08 5 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.01 0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.03 -0.28 8 1 0.25 0.24 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 -0.20 -0.17 0.04 0.04 -0.06 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 1 -0.16 -0.14 -0.04 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.19 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.01 -0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.25 -0.24 -0.04 0.18 0.24 -0.09 0.03 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0480 574.8026 876.2200 Red. masses -- 1.5773 2.6380 1.6008 Frc consts -- 0.2591 0.5135 0.7241 IR Inten -- 1.2885 0.0001 169.6507 Raman Activ -- 0.0000 36.1670 0.0982 Depolar (P) -- 0.7497 0.7495 0.7214 Depolar (U) -- 0.8570 0.8568 0.8381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.33 -0.03 0.10 4 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 5 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 0.00 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.28 0.00 0.16 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.33 0.03 0.10 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.12 0.02 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.39 0.02 0.13 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.16 0.04 -0.04 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.37 0.00 0.19 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.39 -0.03 0.13 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.04 10 11 12 A A A Frequencies -- 876.5328 905.4344 909.7741 Red. masses -- 1.3931 1.1817 1.1447 Frc consts -- 0.6306 0.5708 0.5582 IR Inten -- 1.7129 30.1060 0.0123 Raman Activ -- 9.6798 0.0004 0.7345 Depolar (P) -- 0.7226 0.7493 0.7500 Depolar (U) -- 0.8390 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 6 -0.12 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 1 0.34 -0.02 -0.17 -0.42 -0.02 0.16 -0.21 0.11 0.26 4 1 -0.15 0.06 0.04 -0.18 -0.03 0.05 0.28 -0.20 -0.07 5 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 6 1 0.44 0.00 -0.18 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 0.34 0.02 -0.17 0.42 -0.02 -0.16 0.21 0.11 -0.26 8 1 -0.15 -0.06 0.04 0.18 -0.02 -0.05 -0.28 -0.20 0.07 9 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 6 0.09 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 11 1 -0.27 -0.02 0.14 0.42 -0.02 -0.17 -0.20 -0.11 0.25 12 1 0.12 0.05 -0.03 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 6 0.00 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 14 1 -0.38 0.00 0.14 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 -0.27 0.02 0.15 -0.42 -0.02 0.17 0.20 -0.11 -0.25 16 1 0.12 -0.05 -0.03 -0.18 -0.03 0.05 -0.29 0.19 0.07 13 14 15 A A A Frequencies -- 1019.1897 1087.2842 1097.2680 Red. masses -- 1.2974 1.9479 1.2737 Frc consts -- 0.7940 1.3568 0.9035 IR Inten -- 3.5110 0.0001 38.4258 Raman Activ -- 0.0002 36.3185 0.0003 Depolar (P) -- 0.2994 0.1280 0.5996 Depolar (U) -- 0.4609 0.2269 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.02 -0.15 -0.22 -0.14 0.22 0.28 -0.12 0.14 0.20 4 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 7 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.21 8 1 0.23 0.29 -0.10 -0.03 0.09 0.01 0.24 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 12 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 13 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 15 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 16 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5442 1135.3662 1137.2601 Red. masses -- 1.0525 1.7025 1.0262 Frc consts -- 0.7607 1.2930 0.7820 IR Inten -- 0.0040 4.2909 2.7768 Raman Activ -- 3.5499 0.0000 0.0001 Depolar (P) -- 0.7500 0.5433 0.2224 Depolar (U) -- 0.8571 0.7041 0.3638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 1 0.25 0.16 0.10 -0.32 -0.27 -0.10 0.23 0.12 0.05 4 1 -0.22 -0.25 0.02 0.05 0.02 -0.04 -0.35 -0.18 0.08 5 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.02 0.01 -0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 8 1 0.23 -0.25 -0.02 0.03 -0.02 -0.04 0.35 -0.18 -0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.02 0.01 -0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 1 0.25 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 12 1 -0.22 0.25 0.02 0.03 -0.02 -0.04 0.35 -0.18 -0.08 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.32 -0.27 -0.10 0.23 0.12 0.05 16 1 0.23 0.25 -0.02 0.05 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9497 1221.8173 1247.3804 Red. masses -- 1.2571 1.1708 1.2330 Frc consts -- 1.0051 1.0298 1.1303 IR Inten -- 0.0000 0.0001 0.0001 Raman Activ -- 20.9470 12.5799 7.7168 Depolar (P) -- 0.6639 0.0864 0.7500 Depolar (U) -- 0.7980 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.34 -0.07 0.09 4 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 5 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 8 1 0.16 0.00 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 16 1 -0.16 -0.01 0.01 -0.44 0.03 0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1439 1368.0387 1391.3825 Red. masses -- 1.3421 1.4594 1.8709 Frc consts -- 1.2696 1.6092 2.1340 IR Inten -- 6.2470 2.9320 0.0001 Raman Activ -- 0.0002 0.0003 23.8372 Depolar (P) -- 0.7206 0.5669 0.2109 Depolar (U) -- 0.8376 0.7236 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 1 -0.40 0.08 0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1412.1237 1414.2932 1575.4365 Red. masses -- 1.3656 1.9595 1.4002 Frc consts -- 1.6044 2.3092 2.0476 IR Inten -- 0.0014 1.1713 4.9072 Raman Activ -- 26.0566 0.0336 0.0000 Depolar (P) -- 0.7500 0.7497 0.6991 Depolar (U) -- 0.8571 0.8570 0.8229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 1 -0.08 -0.21 -0.04 -0.11 -0.37 -0.04 0.00 -0.14 0.03 5 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.03 -0.03 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.18 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 -0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.08 0.21 -0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 13 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 0.03 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.18 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1606.0648 1677.7107 1679.4166 Red. masses -- 1.2434 1.4327 1.2233 Frc consts -- 1.8897 2.3759 2.0328 IR Inten -- 0.0001 0.1988 11.4647 Raman Activ -- 18.2834 0.0029 0.0003 Depolar (P) -- 0.7500 0.7488 0.7465 Depolar (U) -- 0.8571 0.8563 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 3 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 4 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.28 -0.07 0.15 -0.32 8 1 0.08 0.26 0.02 0.10 0.33 0.03 0.07 0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 11 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 12 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.32 0.05 31 32 33 A A A Frequencies -- 1680.6890 1732.0985 3299.1218 Red. masses -- 1.2187 2.5202 1.0605 Frc consts -- 2.0282 4.4549 6.8009 IR Inten -- 0.0002 0.0000 18.8705 Raman Activ -- 18.7935 3.3438 0.0176 Depolar (P) -- 0.7470 0.7500 0.7203 Depolar (U) -- 0.8552 0.8571 0.8374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 0.02 0.11 0.03 -0.01 0.03 0.01 2 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 0.06 0.15 0.32 -0.03 -0.02 -0.22 0.11 -0.33 0.17 4 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 5 6 -0.01 0.06 -0.03 -0.02 0.12 -0.03 0.00 -0.03 0.01 6 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 7 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.32 0.16 8 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 9 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 10 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 12 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.26 13 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.32 0.16 16 1 0.08 -0.33 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 34 35 36 A A A Frequencies -- 3299.6740 3303.9117 3306.0623 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7926 6.8401 6.8074 IR Inten -- 0.0068 0.0009 42.2899 Raman Activ -- 48.8260 148.0419 0.0018 Depolar (P) -- 0.7500 0.2733 0.3279 Depolar (U) -- 0.8571 0.4292 0.4939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 4 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.05 -0.02 -0.33 5 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 6 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 7 1 0.11 0.33 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 8 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.01 0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.11 -0.31 -0.17 0.10 0.30 0.15 -0.11 -0.31 -0.16 12 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 0.06 -0.02 0.33 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 -0.33 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8092 3319.4184 3372.5571 Red. masses -- 1.0876 1.0835 1.1146 Frc consts -- 7.0498 7.0338 7.4696 IR Inten -- 26.7082 0.0010 6.1646 Raman Activ -- 0.0169 321.3976 0.0010 Depolar (P) -- 0.1060 0.1399 0.6728 Depolar (U) -- 0.1917 0.2454 0.8044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 4 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 12 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 -0.06 0.03 -0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 15 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 16 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.1614 3378.5866 3383.0796 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4892 7.4998 IR Inten -- 0.0001 0.0006 43.3024 Raman Activ -- 124.2982 93.2754 0.0033 Depolar (P) -- 0.6462 0.7500 0.7477 Depolar (U) -- 0.7850 0.8571 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.10 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 4 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 12 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.37 13 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.10 0.28 -0.14 -0.10 0.28 -0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.18539 447.44445 730.35812 X 0.99990 -0.00118 0.01389 Y 0.00118 1.00000 0.00002 Z -0.01389 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22029 0.19357 0.11859 Rotational constants (GHZ): 4.59005 4.03344 2.47104 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.8 (Joules/Mol) 95.77242 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.28 569.63 603.14 606.92 714.76 (Kelvin) 759.74 827.01 1260.68 1261.13 1302.72 1308.96 1466.38 1564.36 1578.72 1593.51 1633.54 1636.26 1676.10 1757.92 1794.70 1823.14 1968.30 2001.89 2031.73 2034.85 2266.70 2310.77 2413.85 2416.30 2418.13 2492.10 4746.69 4747.49 4753.59 4756.68 4772.14 4775.90 4852.35 4860.41 4861.03 4867.49 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 73.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.358 14.888 7.782 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.886 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813977D-57 -57.089388 -131.453174 Total V=0 0.129478D+14 13.112197 30.191948 Vib (Bot) 0.217036D-69 -69.663468 -160.406063 Vib (Bot) 1 0.948729D+00 -0.022858 -0.052632 Vib (Bot) 2 0.451533D+00 -0.345311 -0.795107 Vib (Bot) 3 0.419123D+00 -0.377658 -0.869591 Vib (Bot) 4 0.415669D+00 -0.381252 -0.877866 Vib (Bot) 5 0.331780D+00 -0.479149 -1.103282 Vib (Bot) 6 0.303419D+00 -0.517958 -1.192642 Vib (Bot) 7 0.266482D+00 -0.574332 -1.322448 Vib (V=0) 0.345236D+01 0.538117 1.239059 Vib (V=0) 1 0.157242D+01 0.196569 0.452617 Vib (V=0) 2 0.117371D+01 0.069560 0.160168 Vib (V=0) 3 0.115243D+01 0.061614 0.141872 Vib (V=0) 4 0.115022D+01 0.060779 0.139950 Vib (V=0) 5 0.110007D+01 0.041418 0.095369 Vib (V=0) 6 0.108486D+01 0.035374 0.081452 Vib (V=0) 7 0.106658D+01 0.027993 0.064457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128317D+06 5.108283 11.762255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035183 0.000015024 0.000034445 2 6 -0.000038718 -0.000002872 -0.000037717 3 1 -0.000019463 0.000053339 0.000000209 4 1 0.000028840 0.000009586 0.000000102 5 6 0.000038655 0.000013199 0.000043096 6 1 -0.000012032 -0.000004471 0.000042795 7 1 0.000008022 0.000025987 -0.000035157 8 1 -0.000011785 -0.000002857 -0.000054634 9 6 0.000025814 -0.000044547 0.000009703 10 6 -0.000052558 0.000028556 -0.000033639 11 1 -0.000020604 -0.000036139 -0.000034417 12 1 0.000021883 -0.000014311 0.000047671 13 6 0.000042556 -0.000014976 -0.000054835 14 1 0.000002630 -0.000000091 -0.000016200 15 1 -0.000012427 -0.000030140 0.000040604 16 1 -0.000035996 0.000004713 0.000047973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054835 RMS 0.000030729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022187 RMS 0.000007827 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02906 0.00162 0.00600 0.00600 0.00630 Eigenvalues --- 0.00774 0.00814 0.00881 0.01221 0.01372 Eigenvalues --- 0.01511 0.01623 0.01637 0.01645 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02326 0.02520 Eigenvalues --- 0.02943 0.03317 0.03757 0.04683 0.06438 Eigenvalues --- 0.06517 0.06731 0.08427 0.20351 0.23358 Eigenvalues --- 0.24022 0.25624 0.26220 0.26932 0.27649 Eigenvalues --- 0.28064 0.29720 0.31583 0.32475 0.32818 Eigenvalues --- 0.38939 0.39025 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R24 R15 1 -0.30836 0.30825 -0.20205 0.20168 -0.20151 R22 R26 R7 R23 R16 1 0.20116 0.12477 -0.12464 0.12224 -0.12213 Angle between quadratic step and forces= 51.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083544 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 -0.00001 0.00000 -0.00006 -0.00006 2.62534 R2 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R3 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R4 3.81857 0.00000 0.00000 -0.00051 -0.00051 3.81806 R5 5.06017 -0.00002 0.00000 -0.00183 -0.00183 5.05834 R6 4.64464 -0.00001 0.00000 -0.00133 -0.00133 4.64331 R7 4.51942 0.00002 0.00000 0.00128 0.00128 4.52070 R8 2.62519 0.00001 0.00000 0.00015 0.00015 2.62534 R9 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R10 5.05952 -0.00001 0.00000 -0.00118 -0.00118 5.05834 R11 5.44079 -0.00002 0.00000 -0.00025 -0.00025 5.44054 R12 5.24971 0.00000 0.00000 -0.00219 -0.00219 5.24752 R13 5.05809 0.00000 0.00000 0.00026 0.00026 5.05834 R14 5.24613 0.00000 0.00000 0.00140 0.00140 5.24753 R15 4.64413 -0.00001 0.00000 -0.00083 -0.00083 4.64331 R16 4.52030 0.00001 0.00000 0.00040 0.00040 4.52070 R17 5.25134 -0.00002 0.00000 -0.00381 -0.00381 5.24753 R18 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R19 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R20 5.05778 0.00000 0.00000 0.00056 0.00056 5.05834 R21 3.81792 0.00000 0.00000 0.00014 0.00014 3.81806 R22 4.64237 0.00001 0.00000 0.00094 0.00094 4.64331 R23 4.51980 0.00002 0.00000 0.00090 0.00090 4.52070 R24 4.64242 0.00001 0.00000 0.00089 0.00089 4.64331 R25 5.24570 0.00001 0.00000 0.00184 0.00184 5.24753 R26 4.51975 0.00002 0.00000 0.00095 0.00095 4.52070 R27 2.62541 -0.00001 0.00000 -0.00007 -0.00007 2.62534 R28 2.03335 0.00001 0.00000 -0.00002 -0.00002 2.03333 R29 2.02997 -0.00001 0.00000 0.00005 0.00005 2.03002 R30 2.62520 0.00001 0.00000 0.00014 0.00014 2.62534 R31 2.03309 0.00000 0.00000 -0.00003 -0.00003 2.03306 R32 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R33 2.02998 -0.00001 0.00000 0.00004 0.00004 2.03002 A1 2.07640 0.00001 0.00000 0.00067 0.00067 2.07707 A2 2.07522 -0.00001 0.00000 -0.00048 -0.00048 2.07474 A3 2.22240 0.00000 0.00000 -0.00012 -0.00013 2.22228 A4 1.98666 0.00000 0.00000 -0.00015 -0.00015 1.98651 A5 2.28748 0.00000 0.00000 0.00015 0.00015 2.28763 A6 1.52134 -0.00001 0.00000 -0.00153 -0.00153 1.51981 A7 1.49178 0.00001 0.00000 0.00119 0.00119 1.49298 A8 1.43413 0.00001 0.00000 0.00155 0.00156 1.43569 A9 2.14037 0.00001 0.00000 0.00055 0.00055 2.14092 A10 0.85123 0.00000 0.00000 0.00046 0.00046 0.85169 A11 0.85931 0.00000 0.00000 0.00000 0.00000 0.85930 A12 0.76076 0.00000 0.00000 0.00002 0.00002 0.76077 A13 2.10373 0.00000 0.00000 -0.00059 -0.00059 2.10314 A14 2.06269 0.00000 0.00000 0.00013 0.00013 2.06283 A15 1.68001 0.00000 0.00000 -0.00057 -0.00057 1.67943 A16 1.86683 0.00000 0.00000 -0.00043 -0.00043 1.86640 A17 2.06260 0.00000 0.00000 0.00023 0.00023 2.06283 A18 1.67911 0.00001 0.00000 0.00032 0.00032 1.67943 A19 1.86665 0.00000 0.00000 -0.00025 -0.00025 1.86640 A20 1.91107 -0.00001 0.00000 -0.00145 -0.00145 1.90962 A21 2.13837 -0.00001 0.00000 -0.00071 -0.00071 2.13767 A22 1.51677 -0.00001 0.00000 -0.00158 -0.00158 1.51520 A23 1.90976 -0.00001 0.00000 -0.00014 -0.00014 1.90962 A24 1.51528 0.00000 0.00000 -0.00008 -0.00008 1.51520 A25 0.93497 0.00000 0.00000 -0.00008 -0.00008 0.93489 A26 1.03812 -0.00001 0.00000 -0.00051 -0.00051 1.03761 A27 0.77036 0.00000 0.00000 0.00005 0.00005 0.77041 A28 0.77060 0.00000 0.00000 -0.00019 -0.00019 0.77041 A29 1.03793 0.00000 0.00000 -0.00032 -0.00032 1.03761 A30 0.95737 -0.00001 0.00000 -0.00086 -0.00086 0.95651 A31 2.07692 0.00001 0.00000 0.00015 0.00015 2.07708 A32 2.07530 -0.00002 0.00000 -0.00055 -0.00055 2.07474 A33 2.22242 -0.00001 0.00000 -0.00014 -0.00014 2.22228 A34 1.98665 0.00001 0.00000 -0.00014 -0.00014 1.98651 A35 2.28724 0.00001 0.00000 0.00040 0.00040 2.28763 A36 1.51924 0.00001 0.00000 0.00057 0.00057 1.51981 A37 1.49251 0.00002 0.00000 0.00047 0.00047 1.49297 A38 1.43518 0.00002 0.00000 0.00050 0.00050 1.43568 A39 2.14056 0.00001 0.00000 0.00036 0.00036 2.14092 A40 0.85175 0.00000 0.00000 -0.00007 -0.00007 0.85169 A41 0.85957 -0.00001 0.00000 -0.00027 -0.00027 0.85930 A42 0.76097 0.00000 0.00000 -0.00020 -0.00020 0.76077 A43 0.85133 0.00000 0.00000 0.00036 0.00036 0.85169 A44 0.85932 0.00000 0.00000 -0.00002 -0.00002 0.85930 A45 2.28791 -0.00001 0.00000 -0.00028 -0.00028 2.28763 A46 0.76076 0.00000 0.00000 0.00001 0.00001 0.76077 A47 2.22281 0.00000 0.00000 -0.00053 -0.00053 2.22228 A48 1.52158 -0.00001 0.00000 -0.00178 -0.00178 1.51981 A49 1.43355 0.00002 0.00000 0.00214 0.00214 1.43569 A50 1.49221 0.00000 0.00000 0.00077 0.00077 1.49298 A51 2.13973 0.00001 0.00000 0.00119 0.00118 2.14092 A52 2.07641 0.00001 0.00000 0.00066 0.00066 2.07708 A53 2.07523 -0.00001 0.00000 -0.00048 -0.00048 2.07474 A54 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A55 0.93492 0.00000 0.00000 -0.00003 -0.00003 0.93489 A56 1.03801 0.00000 0.00000 -0.00040 -0.00040 1.03761 A57 1.67921 0.00000 0.00000 0.00022 0.00022 1.67943 A58 1.91077 0.00000 0.00000 -0.00115 -0.00115 1.90962 A59 0.77025 0.00000 0.00000 0.00016 0.00016 0.77041 A60 0.77061 0.00000 0.00000 -0.00020 -0.00020 0.77041 A61 2.13813 0.00000 0.00000 -0.00046 -0.00046 2.13767 A62 1.03778 0.00000 0.00000 -0.00017 -0.00017 1.03761 A63 0.95718 -0.00001 0.00000 -0.00067 -0.00067 0.95651 A64 1.86661 0.00000 0.00000 -0.00021 -0.00021 1.86640 A65 1.51658 0.00000 0.00000 -0.00138 -0.00138 1.51520 A66 1.67976 0.00001 0.00000 -0.00033 -0.00033 1.67943 A67 1.90956 0.00000 0.00000 0.00006 0.00006 1.90962 A68 1.86652 0.00000 0.00000 -0.00011 -0.00011 1.86640 A69 1.51504 0.00000 0.00000 0.00016 0.00016 1.51520 A70 2.10377 0.00000 0.00000 -0.00063 -0.00063 2.10314 A71 2.06257 0.00000 0.00000 0.00026 0.00026 2.06283 A72 2.06253 0.00000 0.00000 0.00030 0.00030 2.06283 A73 0.85171 0.00000 0.00000 -0.00003 -0.00003 0.85169 A74 0.85951 -0.00001 0.00000 -0.00021 -0.00021 0.85930 A75 2.28714 0.00001 0.00000 0.00049 0.00049 2.28763 A76 0.76097 0.00000 0.00000 -0.00019 -0.00019 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0959,-0.00000010,-0.00003865,-0.00001320,-0.00004310,0.00001203,0.0000 0447,-0.00004280,-0.00000802,-0.00002599,0.00003516,0.00001179,0.00000 286,0.00005463,-0.00002581,0.00004455,-0.00000970,0.00005256,-0.000028 56,0.00003364,0.00002060,0.00003614,0.00003442,-0.00002188,0.00001431, -0.00004767,-0.00004256,0.00001498,0.00005484,-0.00000263,0.00000009,0 .00001620,0.00001243,0.00003014,-0.00004060,0.00003600,-0.00000471,-0. 00004797|||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 13:37:56 2012.