Entering Link 1 = C:\G09W\l1.exe PID= 3120. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\Chair_TS\Chair_TS_HF_3_21G_opt_freq.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- Chair TS HF 3-21G optimisation frequency ---------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.88532 2.80128 0.28807 C -2.1131 2.15275 0.28806 H -0.88536 3.87679 0.28807 H -2.17435 1.0806 0.28807 H -3.0348 2.70139 0.28804 C 0.34242 2.15279 0.28809 H 1.26412 2.70096 0.2881 H 0.40336 1.08077 0.2881 C -0.88547 1.52095 -1.91212 C -2.11253 2.17085 -1.9124 H -0.88671 0.44544 -1.91211 H -2.17258 3.24307 -1.91242 H -3.03484 1.62324 -1.9126 C 0.34299 2.16807 -1.91185 H 1.26408 1.61886 -1.91164 H 0.40513 3.24002 -1.91185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0755 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.5456 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.5972 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.5873 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.598 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.5879 calculate D2E/DX2 analytically ! ! R9 R(2,4) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(2,5) 1.0726 calculate D2E/DX2 analytically ! ! R11 R(2,9) 2.5975 calculate D2E/DX2 analytically ! ! R12 R(2,10) 2.2005 calculate D2E/DX2 analytically ! ! R13 R(2,12) 2.4565 calculate D2E/DX2 analytically ! ! R14 R(2,13) 2.4439 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.5876 calculate D2E/DX2 analytically ! ! R16 R(4,10) 2.4565 calculate D2E/DX2 analytically ! ! R17 R(5,10) 2.4442 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0724 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0738 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.5977 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.444 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.4547 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.4438 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.5876 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.4547 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0755 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(10,12) 1.0739 calculate D2E/DX2 analytically ! ! R31 R(10,13) 1.0726 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0724 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0738 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8416 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 124.3136 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 107.711 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 121.338 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 117.8448 calculate D2E/DX2 analytically ! ! A6 A(3,1,9) 120.1954 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 104.0466 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 80.1673 calculate D2E/DX2 analytically ! ! A9 A(3,1,14) 104.1076 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 80.2399 calculate D2E/DX2 analytically ! ! A11 A(6,1,10) 107.7252 calculate D2E/DX2 analytically ! ! A12 A(6,1,12) 121.3111 calculate D2E/DX2 analytically ! ! A13 A(9,1,12) 49.5164 calculate D2E/DX2 analytically ! ! A14 A(9,1,16) 49.5017 calculate D2E/DX2 analytically ! ! A15 A(10,1,14) 56.4134 calculate D2E/DX2 analytically ! ! A16 A(10,1,16) 63.6759 calculate D2E/DX2 analytically ! ! A17 A(12,1,14) 63.6831 calculate D2E/DX2 analytically ! ! A18 A(12,1,16) 59.7463 calculate D2E/DX2 analytically ! ! A19 A(1,2,4) 121.113 calculate D2E/DX2 analytically ! ! A20 A(1,2,5) 121.3933 calculate D2E/DX2 analytically ! ! A21 A(1,2,13) 115.7655 calculate D2E/DX2 analytically ! ! A22 A(4,2,5) 117.4937 calculate D2E/DX2 analytically ! ! A23 A(4,2,12) 116.2156 calculate D2E/DX2 analytically ! ! A24 A(4,2,13) 76.2424 calculate D2E/DX2 analytically ! ! A25 A(5,2,9) 122.0402 calculate D2E/DX2 analytically ! ! A26 A(5,2,12) 75.6501 calculate D2E/DX2 analytically ! ! A27 A(5,2,13) 77.6857 calculate D2E/DX2 analytically ! ! A28 A(9,2,12) 50.2565 calculate D2E/DX2 analytically ! ! A29 A(9,2,13) 50.4191 calculate D2E/DX2 analytically ! ! A30 A(12,2,13) 43.9811 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 121.4153 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 121.0967 calculate D2E/DX2 analytically ! ! A33 A(1,6,15) 115.8147 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 117.488 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 122.0465 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 77.7349 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 75.6199 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 76.1428 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 116.152 calculate D2E/DX2 analytically ! ! A40 A(9,6,15) 50.4157 calculate D2E/DX2 analytically ! ! A41 A(9,6,16) 50.2624 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.9874 calculate D2E/DX2 analytically ! ! A43 A(1,9,4) 49.5131 calculate D2E/DX2 analytically ! ! A44 A(1,9,8) 49.5049 calculate D2E/DX2 analytically ! ! A45 A(1,9,11) 120.1954 calculate D2E/DX2 analytically ! ! A46 A(2,9,6) 56.4134 calculate D2E/DX2 analytically ! ! A47 A(2,9,8) 63.6761 calculate D2E/DX2 analytically ! ! A48 A(2,9,11) 104.045 calculate D2E/DX2 analytically ! ! A49 A(2,9,14) 107.7356 calculate D2E/DX2 analytically ! ! A50 A(4,9,6) 63.6829 calculate D2E/DX2 analytically ! ! A51 A(4,9,8) 59.7463 calculate D2E/DX2 analytically ! ! A52 A(4,9,11) 80.1685 calculate D2E/DX2 analytically ! ! A53 A(4,9,14) 121.3209 calculate D2E/DX2 analytically ! ! A54 A(6,9,10) 107.7006 calculate D2E/DX2 analytically ! ! A55 A(6,9,11) 104.1092 calculate D2E/DX2 analytically ! ! A56 A(8,9,10) 121.3283 calculate D2E/DX2 analytically ! ! A57 A(8,9,11) 80.2388 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 117.8416 calculate D2E/DX2 analytically ! ! A59 A(10,9,14) 124.3136 calculate D2E/DX2 analytically ! ! A60 A(11,9,14) 117.8448 calculate D2E/DX2 analytically ! ! A61 A(1,10,4) 50.2598 calculate D2E/DX2 analytically ! ! A62 A(1,10,5) 50.4205 calculate D2E/DX2 analytically ! ! A63 A(1,10,13) 122.0306 calculate D2E/DX2 analytically ! ! A64 A(4,10,5) 43.9788 calculate D2E/DX2 analytically ! ! A65 A(4,10,12) 116.2145 calculate D2E/DX2 analytically ! ! A66 A(4,10,13) 75.6377 calculate D2E/DX2 analytically ! ! A67 A(5,10,9) 115.7768 calculate D2E/DX2 analytically ! ! A68 A(5,10,12) 76.2429 calculate D2E/DX2 analytically ! ! A69 A(5,10,13) 77.6744 calculate D2E/DX2 analytically ! ! A70 A(9,10,12) 121.113 calculate D2E/DX2 analytically ! ! A71 A(9,10,13) 121.3933 calculate D2E/DX2 analytically ! ! A72 A(12,10,13) 117.4937 calculate D2E/DX2 analytically ! ! A73 A(1,14,7) 50.4144 calculate D2E/DX2 analytically ! ! A74 A(1,14,8) 50.2591 calculate D2E/DX2 analytically ! ! A75 A(1,14,15) 122.0561 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.9897 calculate D2E/DX2 analytically ! ! A77 A(7,14,9) 115.8034 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 77.7462 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 76.1423 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 75.6323 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 116.1531 calculate D2E/DX2 analytically ! ! A82 A(9,14,15) 121.4153 calculate D2E/DX2 analytically ! ! A83 A(9,14,16) 121.0967 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 117.488 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 90.9808 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,13) -89.0192 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,4) 62.7394 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,5) -117.2607 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) -26.2798 calculate D2E/DX2 analytically ! ! D10 D(16,1,2,4) 84.4249 calculate D2E/DX2 analytically ! ! D11 D(16,1,2,5) -95.5752 calculate D2E/DX2 analytically ! ! D12 D(16,1,2,13) -4.5943 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,15) 88.9152 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,15) -91.0848 calculate D2E/DX2 analytically ! ! D19 D(10,1,6,7) 117.1945 calculate D2E/DX2 analytically ! ! D20 D(10,1,6,8) -62.8055 calculate D2E/DX2 analytically ! ! D21 D(10,1,6,15) 26.1097 calculate D2E/DX2 analytically ! ! D22 D(12,1,6,7) 95.4662 calculate D2E/DX2 analytically ! ! D23 D(12,1,6,8) -84.5338 calculate D2E/DX2 analytically ! ! D24 D(12,1,6,15) 4.3814 calculate D2E/DX2 analytically ! ! D25 D(3,1,9,4) -139.0799 calculate D2E/DX2 analytically ! ! D26 D(3,1,9,8) 139.0911 calculate D2E/DX2 analytically ! ! D27 D(3,1,9,11) -179.9216 calculate D2E/DX2 analytically ! ! D28 D(12,1,9,4) -98.2348 calculate D2E/DX2 analytically ! ! D29 D(12,1,9,8) 179.9362 calculate D2E/DX2 analytically ! ! D30 D(12,1,9,11) -139.0765 calculate D2E/DX2 analytically ! ! D31 D(16,1,9,4) 179.9362 calculate D2E/DX2 analytically ! ! D32 D(16,1,9,8) 98.1072 calculate D2E/DX2 analytically ! ! D33 D(16,1,9,11) 139.0945 calculate D2E/DX2 analytically ! ! D34 D(3,1,10,4) -143.4157 calculate D2E/DX2 analytically ! ! D35 D(3,1,10,5) -85.2107 calculate D2E/DX2 analytically ! ! D36 D(3,1,10,13) -117.6592 calculate D2E/DX2 analytically ! ! D37 D(6,1,10,4) 90.7503 calculate D2E/DX2 analytically ! ! D38 D(6,1,10,5) 148.9553 calculate D2E/DX2 analytically ! ! D39 D(6,1,10,13) 116.5068 calculate D2E/DX2 analytically ! ! D40 D(14,1,10,4) 118.7987 calculate D2E/DX2 analytically ! ! D41 D(14,1,10,5) 177.0037 calculate D2E/DX2 analytically ! ! D42 D(14,1,10,13) 144.5551 calculate D2E/DX2 analytically ! ! D43 D(16,1,10,4) 145.1717 calculate D2E/DX2 analytically ! ! D44 D(16,1,10,5) -156.6233 calculate D2E/DX2 analytically ! ! D45 D(16,1,10,13) 170.9281 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,7) -148.9559 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,8) -90.7327 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,15) -116.3868 calculate D2E/DX2 analytically ! ! D49 D(3,1,14,7) 85.1865 calculate D2E/DX2 analytically ! ! D50 D(3,1,14,8) 143.4097 calculate D2E/DX2 analytically ! ! D51 D(3,1,14,15) 117.7556 calculate D2E/DX2 analytically ! ! D52 D(10,1,14,7) -177.1405 calculate D2E/DX2 analytically ! ! D53 D(10,1,14,8) -118.9173 calculate D2E/DX2 analytically ! ! D54 D(10,1,14,15) -144.5714 calculate D2E/DX2 analytically ! ! D55 D(12,1,14,7) 156.4784 calculate D2E/DX2 analytically ! ! D56 D(12,1,14,8) -145.2984 calculate D2E/DX2 analytically ! ! D57 D(12,1,14,15) -170.9525 calculate D2E/DX2 analytically ! ! D58 D(5,2,9,6) 144.5509 calculate D2E/DX2 analytically ! ! D59 D(5,2,9,8) 170.9271 calculate D2E/DX2 analytically ! ! D60 D(5,2,9,11) -117.6606 calculate D2E/DX2 analytically ! ! D61 D(5,2,9,14) 116.5007 calculate D2E/DX2 analytically ! ! D62 D(12,2,9,6) 118.7931 calculate D2E/DX2 analytically ! ! D63 D(12,2,9,8) 145.1693 calculate D2E/DX2 analytically ! ! D64 D(12,2,9,11) -143.4183 calculate D2E/DX2 analytically ! ! D65 D(12,2,9,14) 90.743 calculate D2E/DX2 analytically ! ! D66 D(13,2,9,6) 177.0034 calculate D2E/DX2 analytically ! ! D67 D(13,2,9,8) -156.6204 calculate D2E/DX2 analytically ! ! D68 D(13,2,9,11) -85.2081 calculate D2E/DX2 analytically ! ! D69 D(13,2,9,14) 148.9532 calculate D2E/DX2 analytically ! ! D70 D(10,2,12,1) -112.3192 calculate D2E/DX2 analytically ! ! D71 D(2,4,9,10) -57.7157 calculate D2E/DX2 analytically ! ! D72 D(7,6,9,2) -144.5757 calculate D2E/DX2 analytically ! ! D73 D(7,6,9,4) -170.9535 calculate D2E/DX2 analytically ! ! D74 D(7,6,9,10) -116.3928 calculate D2E/DX2 analytically ! ! D75 D(7,6,9,11) 117.7543 calculate D2E/DX2 analytically ! ! D76 D(15,6,9,2) -177.1409 calculate D2E/DX2 analytically ! ! D77 D(15,6,9,4) 156.4814 calculate D2E/DX2 analytically ! ! D78 D(15,6,9,10) -148.958 calculate D2E/DX2 analytically ! ! D79 D(15,6,9,11) 85.1891 calculate D2E/DX2 analytically ! ! D80 D(16,6,9,2) -118.9229 calculate D2E/DX2 analytically ! ! D81 D(16,6,9,4) -145.3007 calculate D2E/DX2 analytically ! ! D82 D(16,6,9,10) -90.74 calculate D2E/DX2 analytically ! ! D83 D(16,6,9,11) 143.407 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,1) 112.236 calculate D2E/DX2 analytically ! ! D85 D(6,8,9,14) 57.8191 calculate D2E/DX2 analytically ! ! D86 D(6,9,10,5) -26.2814 calculate D2E/DX2 analytically ! ! D87 D(6,9,10,12) 62.7452 calculate D2E/DX2 analytically ! ! D88 D(6,9,10,13) -117.2549 calculate D2E/DX2 analytically ! ! D89 D(8,9,10,5) -4.5944 calculate D2E/DX2 analytically ! ! D90 D(8,9,10,12) 84.4322 calculate D2E/DX2 analytically ! ! D91 D(8,9,10,13) -95.5679 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,5) 90.9735 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,12) -180.0 calculate D2E/DX2 analytically ! ! D94 D(11,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D95 D(14,9,10,5) -89.0265 calculate D2E/DX2 analytically ! ! D96 D(14,9,10,12) 0.0 calculate D2E/DX2 analytically ! ! D97 D(14,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D98 D(2,9,14,7) 26.1081 calculate D2E/DX2 analytically ! ! D99 D(2,9,14,15) 117.2003 calculate D2E/DX2 analytically ! ! D100 D(2,9,14,16) -62.7997 calculate D2E/DX2 analytically ! ! D101 D(4,9,14,7) 4.3813 calculate D2E/DX2 analytically ! ! D102 D(4,9,14,15) 95.4734 calculate D2E/DX2 analytically ! ! D103 D(4,9,14,16) -84.5266 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,7) 88.9078 calculate D2E/DX2 analytically ! ! D105 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D106 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D107 D(11,9,14,7) -91.0922 calculate D2E/DX2 analytically ! ! D108 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D109 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885320 2.801278 0.288073 2 6 0 -2.113100 2.152750 0.288060 3 1 0 -0.885356 3.876794 0.288066 4 1 0 -2.174347 1.080600 0.288067 5 1 0 -3.034797 2.701389 0.288044 6 6 0 0.342419 2.152789 0.288095 7 1 0 1.264119 2.700964 0.288103 8 1 0 0.403365 1.080769 0.288103 9 6 0 -0.885474 1.520950 -1.912120 10 6 0 -2.112529 2.170848 -1.912397 11 1 0 -0.886710 0.445435 -1.912113 12 1 0 -2.172579 3.243066 -1.912418 13 1 0 -3.034838 1.623238 -1.912598 14 6 0 0.342989 2.168069 -1.911852 15 1 0 1.264076 1.618865 -1.911643 16 1 0 0.405131 3.240020 -1.911846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388536 0.000000 3 H 1.075516 2.116526 0.000000 4 H 2.149959 1.073899 3.078993 0.000000 5 H 2.151797 1.072628 2.449831 1.835029 0.000000 6 C 1.388482 2.455520 2.116513 2.735636 3.421484 7 H 2.151779 3.421425 2.450065 3.801136 4.298917 8 H 2.149619 2.735277 3.078726 2.577712 3.800969 9 C 2.545602 2.597505 3.223479 2.587649 3.294503 10 C 2.597220 2.200531 3.042736 2.456522 2.444175 11 H 3.223479 3.042979 4.076151 2.627210 3.813699 12 H 2.587348 2.456507 2.626915 3.085189 2.424637 13 H 3.294109 2.443948 3.813359 2.424423 2.450558 14 C 2.597955 3.297305 3.044374 3.515567 4.066130 15 H 3.294960 4.065594 3.815367 4.117185 4.948818 16 H 2.587934 3.516139 2.628774 4.019505 4.118585 6 7 8 9 10 6 C 0.000000 7 H 1.072393 0.000000 8 H 1.073751 1.834647 0.000000 9 C 2.597669 3.294566 2.587634 0.000000 10 C 3.296856 4.065093 3.515707 1.388536 0.000000 11 H 3.044130 3.815027 2.628478 1.075516 2.116526 12 H 3.515136 4.116681 4.019118 2.149959 1.073899 13 H 4.065629 4.948294 4.118082 2.151797 1.072628 14 C 2.200000 2.443821 2.454724 1.388482 2.455520 15 H 2.444049 2.451494 2.422655 2.151779 3.421425 16 H 2.454739 2.422441 3.082555 2.149618 2.735277 11 12 13 14 15 11 H 0.000000 12 H 3.078993 0.000000 13 H 2.449831 1.835029 0.000000 14 C 2.116513 2.735636 3.421484 0.000000 15 H 2.450065 3.801136 4.298917 1.072393 0.000000 16 H 3.078726 2.577712 3.800969 1.073751 1.834647 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 -0.003148 -1.216754 0.373525 2 6 0 -1.230232 -1.066603 -0.258733 3 1 0 -0.004331 -1.461064 1.420925 4 1 0 -1.290334 -0.822917 -1.302889 5 1 0 -2.152512 -1.189102 0.275049 6 6 0 1.225281 -1.072281 -0.257327 7 1 0 2.146393 -1.198929 0.277033 8 1 0 1.287370 -0.828907 -1.301287 9 6 0 0.002702 1.216755 -0.373525 10 6 0 -1.225042 1.072209 0.258756 11 1 0 0.002614 1.461068 -1.420925 12 1 0 -1.286237 0.828799 1.302914 13 1 0 -2.146764 1.198917 -0.275008 14 6 0 1.230471 1.066674 0.257303 15 1 0 2.152141 1.189116 -0.277074 16 1 0 1.291468 0.823019 1.301263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787224 4.1771580 2.5152891 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 231.8852862701 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) = -231.569865978 A.U. after 11 cycles Convg = 0.4853D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.18D-02 1.56D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 5.65D-03 3.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.64D-05 2.29D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.93D-07 1.21D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.57D-09 7.78D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.73D-11 8.31D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17147 -11.17075 -11.17045 -11.17021 -11.15375 Alpha occ. eigenvalues -- -11.15328 -1.10055 -1.02554 -0.95351 -0.87118 Alpha occ. eigenvalues -- -0.76160 -0.75725 -0.65322 -0.63749 -0.61580 Alpha occ. eigenvalues -- -0.58165 -0.54215 -0.51641 -0.50093 -0.49983 Alpha occ. eigenvalues -- -0.48880 -0.28610 -0.28156 Alpha virt. eigenvalues -- 0.13662 0.19246 0.26756 0.27404 0.27921 Alpha virt. eigenvalues -- 0.29502 0.33492 0.33618 0.37088 0.37265 Alpha virt. eigenvalues -- 0.38452 0.38785 0.42746 0.52809 0.55709 Alpha virt. eigenvalues -- 0.57344 0.61322 0.89001 0.90273 0.90383 Alpha virt. eigenvalues -- 0.94756 0.95923 1.00485 1.04842 1.04947 Alpha virt. eigenvalues -- 1.06086 1.08974 1.13081 1.14012 1.18302 Alpha virt. eigenvalues -- 1.22460 1.29361 1.30539 1.32648 1.34821 Alpha virt. eigenvalues -- 1.35547 1.37449 1.41876 1.42338 1.42852 Alpha virt. eigenvalues -- 1.48616 1.55447 1.60325 1.64663 1.72714 Alpha virt. eigenvalues -- 1.80439 1.83102 2.14357 2.20033 2.26161 Alpha virt. eigenvalues -- 2.74888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357111 0.462353 0.404897 -0.050690 -0.046361 0.462262 2 C 0.462353 5.355795 -0.038655 0.398975 0.392196 -0.094176 3 H 0.404897 -0.038655 0.453927 0.001850 -0.001328 -0.038650 4 H -0.050690 0.398975 0.001850 0.459818 -0.020497 0.001761 5 H -0.046361 0.392196 -0.001328 -0.020497 0.453779 0.002387 6 C 0.462262 -0.094176 -0.038650 0.001761 0.002387 5.356084 7 H -0.046335 0.002385 -0.001326 0.000008 -0.000045 0.392236 8 H -0.050737 0.001760 0.001852 0.001383 0.000008 0.399026 9 C -0.115277 -0.060819 0.000943 -0.003632 0.000821 -0.060816 10 C -0.060866 0.044973 0.000438 -0.012854 -0.006416 -0.015672 11 H 0.000943 0.000439 0.000006 0.000632 -0.000001 0.000444 12 H -0.003637 -0.012857 0.000632 0.000848 -0.000517 0.000455 13 H 0.000820 -0.006420 -0.000001 -0.000518 -0.000862 0.000080 14 C -0.060769 -0.015648 0.000444 0.000454 0.000080 0.044966 15 H 0.000825 0.000080 -0.000001 -0.000002 0.000000 -0.006429 16 H -0.003639 0.000454 0.000631 0.000010 -0.000002 -0.012907 7 8 9 10 11 12 1 C -0.046335 -0.050737 -0.115277 -0.060866 0.000943 -0.003637 2 C 0.002385 0.001760 -0.060819 0.044973 0.000439 -0.012857 3 H -0.001326 0.001852 0.000943 0.000438 0.000006 0.000632 4 H 0.000008 0.001383 -0.003632 -0.012854 0.000632 0.000848 5 H -0.000045 0.000008 0.000821 -0.006416 -0.000001 -0.000517 6 C 0.392236 0.399026 -0.060816 -0.015672 0.000444 0.000455 7 H 0.453740 -0.020507 0.000824 0.000080 -0.000001 -0.000002 8 H -0.020507 0.459878 -0.003644 0.000455 0.000631 0.000010 9 C 0.000824 -0.003644 5.357111 0.462367 0.404897 -0.050692 10 C 0.000080 0.000455 0.462367 5.355866 -0.038653 0.398981 11 H -0.000001 0.000631 0.404897 -0.038653 0.453927 0.001850 12 H -0.000002 0.000010 -0.050692 0.398981 0.001850 0.459830 13 H 0.000000 -0.000002 -0.046361 0.392201 -0.001328 -0.020496 14 C -0.006434 -0.012910 0.462248 -0.094177 -0.038652 0.001760 15 H -0.000859 -0.000525 -0.046335 0.002385 -0.001326 0.000008 16 H -0.000526 0.000854 -0.050735 0.001761 0.001852 0.001383 13 14 15 16 1 C 0.000820 -0.060769 0.000825 -0.003639 2 C -0.006420 -0.015648 0.000080 0.000454 3 H -0.000001 0.000444 -0.000001 0.000631 4 H -0.000518 0.000454 -0.000002 0.000010 5 H -0.000862 0.000080 0.000000 -0.000002 6 C 0.000080 0.044966 -0.006429 -0.012907 7 H 0.000000 -0.006434 -0.000859 -0.000526 8 H -0.000002 -0.012910 -0.000525 0.000854 9 C -0.046361 0.462248 -0.046335 -0.050735 10 C 0.392201 -0.094177 0.002385 0.001761 11 H -0.001328 -0.038652 -0.001326 0.001852 12 H -0.020496 0.001760 0.000008 0.001383 13 H 0.453784 0.002387 -0.000045 0.000008 14 C 0.002387 5.356013 0.392231 0.399019 15 H -0.000045 0.392231 0.453735 -0.020508 16 H 0.000008 0.399019 -0.020508 0.459865 Mulliken atomic charges: 1 1 C -0.250900 2 C -0.430835 3 H 0.214342 4 H 0.222455 5 H 0.226758 6 C -0.431049 7 H 0.226762 8 H 0.222467 9 C -0.250900 10 C -0.430870 11 H 0.214342 12 H 0.222444 13 H 0.226754 14 C -0.431013 15 H 0.226766 16 H 0.222478 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036558 2 C 0.018379 6 C 0.018180 9 C -0.036558 10 C 0.018328 14 C 0.018231 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.496510 2 C -0.838639 3 H 0.453831 4 H 0.352656 5 H 0.507459 6 C -0.838666 7 H 0.507432 8 H 0.352436 9 C -0.496510 10 C -0.838673 11 H 0.453831 12 H 0.352639 13 H 0.507402 14 C -0.838632 15 H 0.507489 16 H 0.352453 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.042678 2 C 0.021476 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.021202 7 H 0.000000 8 H 0.000000 9 C -0.042678 10 C 0.021368 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.021310 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 565.1610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 0.0000 Z= 0.0000 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9471 YY= -47.2838 ZZ= -36.1483 XY= -0.0270 XZ= -0.0038 YZ= -1.8349 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5126 YY= -7.8241 ZZ= 3.3114 XY= -0.0270 XZ= -0.0038 YZ= -1.8349 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0052 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0010 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.7924 YYYY= -395.5894 ZZZZ= -91.4950 XXXY= -0.1039 XXXZ= -0.0368 YYYX= -0.1237 YYYZ= -8.6581 ZZZX= -0.0077 ZZZY= -3.7732 XXYY= -116.4135 XXZZ= -69.9495 YYZZ= -73.2984 XXYZ= -5.3711 YYXZ= 0.0050 ZZXY= -0.0131 N-N= 2.318852862701D+02 E-N=-1.001978978411D+03 KE= 2.311956663312D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.366 -0.032 63.870 0.007 2.446 49.738 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032551 -0.002763699 0.079572262 2 6 0.020122013 0.014046878 -0.034827641 3 1 -0.000004341 0.000102192 -0.000670159 4 1 -0.000902679 0.002506400 0.013524203 5 1 0.000621141 -0.000351463 0.010598357 6 6 -0.020195114 0.013861732 -0.034847064 7 1 -0.000489521 -0.000236397 0.010605154 8 1 0.000919153 0.002391261 0.013600641 9 6 -0.000024583 0.002763730 -0.079572303 10 6 0.020077226 -0.014073682 0.034819059 11 1 -0.000003787 -0.000102184 0.000670165 12 1 -0.000903356 -0.002506467 -0.013526167 13 1 0.000624146 0.000350741 -0.010608107 14 6 -0.020239727 -0.013834804 0.034855616 15 1 -0.000486646 0.000236969 -0.010595350 16 1 0.000918627 -0.002391210 -0.013598665 ------------------------------------------------------------------- Cartesian Forces: Max 0.079572303 RMS 0.020992533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013697154 RMS 0.003527880 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02580 0.00290 0.00526 0.00546 0.00792 Eigenvalues --- 0.00810 0.00962 0.00971 0.01121 0.01200 Eigenvalues --- 0.01238 0.01245 0.01253 0.01257 0.01267 Eigenvalues --- 0.01525 0.01643 0.01987 0.02043 0.02682 Eigenvalues --- 0.03250 0.03521 0.03665 0.04642 0.05908 Eigenvalues --- 0.06348 0.06461 0.07651 0.18709 0.23407 Eigenvalues --- 0.23467 0.26627 0.26724 0.28592 0.28768 Eigenvalues --- 0.29551 0.31899 0.32185 0.32353 0.33870 Eigenvalues --- 0.39065 0.39130 Eigenvectors required to have negative eigenvalues: R21 R12 R24 R17 R22 1 0.29517 -0.29517 0.17359 -0.17352 0.17324 R14 R16 R26 R13 R23 1 -0.17301 -0.14443 0.14405 -0.14198 0.14160 RFO step: Lambda0=1.714103106D-08 Lambda=-3.25201195D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.01399935 RMS(Int)= 0.00046442 Iteration 2 RMS(Cart)= 0.00026370 RMS(Int)= 0.00039526 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 -0.01361 0.00000 -0.01867 -0.01817 2.60578 R2 2.03243 0.00010 0.00000 0.00003 0.00003 2.03246 R3 2.62385 -0.01357 0.00000 -0.01864 -0.01815 2.60570 R4 4.81049 0.01348 0.00000 0.14242 0.14208 4.95257 R5 4.90803 0.00083 0.00000 0.04375 0.04373 4.95177 R6 4.88938 0.00324 0.00000 0.05779 0.05803 4.94741 R7 4.90942 0.00081 0.00000 0.04366 0.04364 4.95306 R8 4.89049 0.00326 0.00000 0.05797 0.05821 4.94870 R9 2.02937 -0.00068 0.00000 -0.00229 -0.00241 2.02697 R10 2.02697 -0.00252 0.00000 -0.00144 -0.00142 2.02555 R11 4.90857 0.00092 0.00000 0.04384 0.04383 4.95240 R12 4.15840 0.00005 0.00000 -0.03333 -0.03304 4.12536 R13 4.64213 -0.00131 0.00000 -0.01283 -0.01320 4.62893 R14 4.61839 0.00375 0.00000 0.02524 0.02506 4.64346 R15 4.88995 0.00317 0.00000 0.05685 0.05712 4.94707 R16 4.64215 -0.00128 0.00000 -0.01362 -0.01395 4.62821 R17 4.61882 0.00380 0.00000 0.02535 0.02516 4.64398 R18 2.02653 -0.00239 0.00000 -0.00121 -0.00119 2.02534 R19 2.02909 -0.00064 0.00000 -0.00219 -0.00230 2.02679 R20 4.90888 0.00092 0.00000 0.04400 0.04398 4.95286 R21 4.15740 0.00004 0.00000 -0.03298 -0.03269 4.12470 R22 4.61858 0.00376 0.00000 0.02529 0.02512 4.64371 R23 4.63878 -0.00126 0.00000 -0.01216 -0.01253 4.62626 R24 4.61815 0.00382 0.00000 0.02556 0.02539 4.64354 R25 4.88992 0.00321 0.00000 0.05725 0.05751 4.94743 R26 4.63876 -0.00123 0.00000 -0.01296 -0.01329 4.62546 R27 2.62395 -0.01370 0.00000 -0.01877 -0.01827 2.60569 R28 2.03243 0.00010 0.00000 0.00001 0.00001 2.03245 R29 2.62385 -0.01365 0.00000 -0.01874 -0.01824 2.60561 R30 2.02937 -0.00067 0.00000 -0.00217 -0.00230 2.02707 R31 2.02697 -0.00248 0.00000 -0.00141 -0.00139 2.02558 R32 2.02653 -0.00234 0.00000 -0.00117 -0.00116 2.02537 R33 2.02909 -0.00063 0.00000 -0.00207 -0.00219 2.02690 A1 2.05672 0.00141 0.00000 0.00537 0.00532 2.06204 A2 2.16968 -0.00282 0.00000 -0.01078 -0.01268 2.15700 A3 1.87991 -0.00623 0.00000 -0.04287 -0.04304 1.83687 A4 2.11775 -0.00573 0.00000 -0.05034 -0.05046 2.06729 A5 2.05678 0.00141 0.00000 0.00540 0.00535 2.06213 A6 2.09781 -0.00088 0.00000 0.00195 0.00205 2.09985 A7 1.81596 0.00126 0.00000 0.01373 0.01373 1.82969 A8 1.39918 0.00160 0.00000 0.01826 0.01830 1.41748 A9 1.81702 0.00125 0.00000 0.01364 0.01364 1.83066 A10 1.40045 0.00159 0.00000 0.01814 0.01818 1.41863 A11 1.88016 -0.00625 0.00000 -0.04284 -0.04301 1.83715 A12 2.11728 -0.00575 0.00000 -0.05025 -0.05037 2.06691 A13 0.86422 -0.00346 0.00000 -0.02180 -0.02167 0.84255 A14 0.86397 -0.00344 0.00000 -0.02174 -0.02161 0.84236 A15 0.98460 -0.00659 0.00000 -0.02032 -0.02041 0.96419 A16 1.11135 -0.00557 0.00000 -0.02367 -0.02368 1.08768 A17 1.11148 -0.00557 0.00000 -0.02371 -0.02372 1.08776 A18 1.04277 -0.00482 0.00000 -0.02531 -0.02527 1.01750 A19 2.11382 0.00385 0.00000 0.00438 0.00323 2.11705 A20 2.11871 -0.00132 0.00000 -0.00116 -0.00274 2.11597 A21 2.02049 0.00265 0.00000 0.03409 0.03422 2.05471 A22 2.05065 -0.00253 0.00000 -0.00322 -0.00396 2.04670 A23 2.02834 -0.00086 0.00000 0.01041 0.01013 2.03848 A24 1.33068 -0.00090 0.00000 0.01224 0.01211 1.34280 A25 2.13000 -0.00070 0.00000 0.02086 0.02063 2.15064 A26 1.32034 0.00152 0.00000 0.02977 0.02979 1.35013 A27 1.35587 0.00283 0.00000 0.02632 0.02640 1.38227 A28 0.87714 -0.00194 0.00000 -0.00689 -0.00713 0.87001 A29 0.87998 -0.00415 0.00000 -0.01164 -0.01183 0.86815 A30 0.76761 -0.00149 0.00000 -0.00259 -0.00279 0.76483 A31 2.11910 -0.00133 0.00000 -0.00131 -0.00289 2.11621 A32 2.11354 0.00386 0.00000 0.00450 0.00335 2.11689 A33 2.02135 0.00268 0.00000 0.03399 0.03412 2.05547 A34 2.05055 -0.00252 0.00000 -0.00319 -0.00393 2.04663 A35 2.13011 -0.00070 0.00000 0.02076 0.02053 2.15065 A36 1.35673 0.00280 0.00000 0.02623 0.02632 1.38305 A37 1.31982 0.00151 0.00000 0.02967 0.02969 1.34951 A38 1.32894 -0.00090 0.00000 0.01233 0.01221 1.34115 A39 2.02724 -0.00084 0.00000 0.01053 0.01025 2.03748 A40 0.87992 -0.00411 0.00000 -0.01165 -0.01184 0.86808 A41 0.87724 -0.00192 0.00000 -0.00691 -0.00715 0.87009 A42 0.76773 -0.00146 0.00000 -0.00259 -0.00278 0.76494 A43 0.86417 -0.00349 0.00000 -0.02178 -0.02166 0.84251 A44 0.86402 -0.00347 0.00000 -0.02176 -0.02164 0.84239 A45 2.09781 -0.00086 0.00000 0.00185 0.00195 2.09975 A46 0.98460 -0.00655 0.00000 -0.02028 -0.02037 0.96423 A47 1.11136 -0.00559 0.00000 -0.02364 -0.02364 1.08771 A48 1.81593 0.00128 0.00000 0.01366 0.01367 1.82960 A49 1.88034 -0.00627 0.00000 -0.04294 -0.04311 1.83723 A50 1.11148 -0.00560 0.00000 -0.02367 -0.02368 1.08779 A51 1.04277 -0.00491 0.00000 -0.02527 -0.02524 1.01753 A52 1.39920 0.00162 0.00000 0.01818 0.01822 1.41743 A53 2.11745 -0.00581 0.00000 -0.05033 -0.05045 2.06700 A54 1.87973 -0.00625 0.00000 -0.04289 -0.04307 1.83666 A55 1.81705 0.00127 0.00000 0.01357 0.01357 1.83062 A56 2.11758 -0.00579 0.00000 -0.05035 -0.05047 2.06711 A57 1.40043 0.00160 0.00000 0.01807 0.01812 1.41855 A58 2.05672 0.00144 0.00000 0.00545 0.00540 2.06213 A59 2.16968 -0.00289 0.00000 -0.01094 -0.01286 2.15682 A60 2.05678 0.00145 0.00000 0.00549 0.00544 2.06222 A61 0.87720 -0.00197 0.00000 -0.00689 -0.00714 0.87006 A62 0.88000 -0.00412 0.00000 -0.01160 -0.01179 0.86821 A63 2.12984 -0.00071 0.00000 0.02084 0.02061 2.15044 A64 0.76758 -0.00147 0.00000 -0.00250 -0.00270 0.76488 A65 2.02833 -0.00089 0.00000 0.01087 0.01058 2.03890 A66 1.32013 0.00155 0.00000 0.02977 0.02979 1.34991 A67 2.02069 0.00270 0.00000 0.03414 0.03428 2.05496 A68 1.33069 -0.00097 0.00000 0.01254 0.01240 1.34309 A69 1.35567 0.00280 0.00000 0.02627 0.02635 1.38203 A70 2.11382 0.00405 0.00000 0.00470 0.00354 2.11736 A71 2.11871 -0.00137 0.00000 -0.00126 -0.00285 2.11586 A72 2.05065 -0.00268 0.00000 -0.00344 -0.00420 2.04645 A73 0.87990 -0.00408 0.00000 -0.01159 -0.01179 0.86811 A74 0.87719 -0.00195 0.00000 -0.00690 -0.00714 0.87005 A75 2.13028 -0.00071 0.00000 0.02066 0.02044 2.15072 A76 0.76777 -0.00144 0.00000 -0.00251 -0.00271 0.76506 A77 2.02115 0.00273 0.00000 0.03413 0.03426 2.05541 A78 1.35693 0.00277 0.00000 0.02611 0.02619 1.38312 A79 1.32893 -0.00097 0.00000 0.01265 0.01251 1.34144 A80 1.32003 0.00153 0.00000 0.02958 0.02961 1.34964 A81 2.02725 -0.00086 0.00000 0.01100 0.01070 2.03795 A82 2.11910 -0.00138 0.00000 -0.00142 -0.00300 2.11609 A83 2.11354 0.00406 0.00000 0.00484 0.00368 2.11722 A84 2.05055 -0.00268 0.00000 -0.00342 -0.00418 2.04637 D1 -3.14159 0.00215 0.00000 0.03351 0.03353 -3.10806 D2 0.00000 -0.00470 0.00000 -0.05824 -0.05839 -0.05839 D3 1.58792 -0.00011 0.00000 -0.00427 -0.00429 1.58362 D4 0.00000 0.00843 0.00000 0.10314 0.10290 0.10290 D5 3.14159 0.00159 0.00000 0.01138 0.01098 -3.13061 D6 -1.55368 0.00617 0.00000 0.06535 0.06507 -1.48860 D7 1.09501 0.00437 0.00000 0.04497 0.04496 1.13997 D8 -2.04659 -0.00247 0.00000 -0.04679 -0.04696 -2.09355 D9 -0.45867 0.00211 0.00000 0.00719 0.00713 -0.45153 D10 1.47349 0.00252 0.00000 0.03588 0.03637 1.50986 D11 -1.66810 -0.00433 0.00000 -0.05588 -0.05555 -1.72365 D12 -0.08019 0.00026 0.00000 -0.00191 -0.00145 -0.08164 D13 3.14159 -0.00159 0.00000 -0.01152 -0.01113 3.13046 D14 0.00000 -0.00843 0.00000 -0.10318 -0.10295 -0.10295 D15 1.55186 -0.00615 0.00000 -0.06532 -0.06505 1.48681 D16 0.00000 0.00470 0.00000 0.05810 0.05824 0.05824 D17 3.14159 -0.00215 0.00000 -0.03356 -0.03357 3.10802 D18 -1.58973 0.00013 0.00000 0.00430 0.00432 -1.58541 D19 2.04543 0.00248 0.00000 0.04681 0.04698 2.09241 D20 -1.09616 -0.00437 0.00000 -0.04484 -0.04484 -1.14100 D21 0.45570 -0.00209 0.00000 -0.00699 -0.00694 0.44876 D22 1.66620 0.00435 0.00000 0.05600 0.05566 1.72186 D23 -1.47539 -0.00250 0.00000 -0.03565 -0.03616 -1.51155 D24 0.07647 -0.00022 0.00000 0.00220 0.00174 0.07821 D25 -2.42740 -0.00113 0.00000 -0.00294 -0.00293 -2.43033 D26 2.42760 0.00113 0.00000 0.00296 0.00295 2.43055 D27 -3.14022 0.00000 0.00000 -0.00006 -0.00006 -3.14028 D28 -1.71452 -0.00222 0.00000 -0.00587 -0.00585 -1.72037 D29 3.14048 0.00005 0.00000 0.00003 0.00003 3.14051 D30 -2.42734 -0.00108 0.00000 -0.00299 -0.00298 -2.43032 D31 3.14048 -0.00005 0.00000 0.00010 0.00009 3.14057 D32 1.71229 0.00221 0.00000 0.00600 0.00597 1.71827 D33 2.42766 0.00108 0.00000 0.00298 0.00296 2.43062 D34 -2.50308 -0.00051 0.00000 -0.00127 -0.00125 -2.50432 D35 -1.48721 0.00028 0.00000 0.00384 0.00386 -1.48334 D36 -2.05354 0.00084 0.00000 0.01184 0.01197 -2.04157 D37 1.58389 0.00047 0.00000 0.00757 0.00769 1.59159 D38 2.59976 0.00126 0.00000 0.01267 0.01281 2.61257 D39 2.03343 0.00183 0.00000 0.02067 0.02091 2.05434 D40 2.07343 -0.00016 0.00000 -0.00578 -0.00559 2.06783 D41 3.08930 0.00063 0.00000 -0.00067 -0.00048 3.08882 D42 2.52296 0.00120 0.00000 0.00733 0.00762 2.53059 D43 2.53372 0.00075 0.00000 -0.00445 -0.00415 2.52957 D44 -2.73359 0.00154 0.00000 0.00066 0.00096 -2.73263 D45 2.98326 0.00211 0.00000 0.00866 0.00907 2.99232 D46 -2.59977 -0.00128 0.00000 -0.01283 -0.01296 -2.61273 D47 -1.58358 -0.00047 0.00000 -0.00774 -0.00786 -1.59144 D48 -2.03133 -0.00182 0.00000 -0.02076 -0.02099 -2.05233 D49 1.48678 -0.00029 0.00000 -0.00384 -0.00387 1.48292 D50 2.50297 0.00052 0.00000 0.00125 0.00123 2.50420 D51 2.05522 -0.00083 0.00000 -0.01177 -0.01190 2.04332 D52 -3.09169 -0.00064 0.00000 0.00078 0.00059 -3.09109 D53 -2.07550 0.00017 0.00000 0.00587 0.00569 -2.06981 D54 -2.52325 -0.00118 0.00000 -0.00716 -0.00744 -2.53069 D55 2.73106 -0.00154 0.00000 -0.00055 -0.00085 2.73022 D56 -2.53594 -0.00073 0.00000 0.00455 0.00425 -2.53168 D57 -2.98368 -0.00208 0.00000 -0.00848 -0.00888 -2.99256 D58 2.52289 0.00120 0.00000 0.00736 0.00765 2.53054 D59 2.98324 0.00213 0.00000 0.00867 0.00908 2.99232 D60 -2.05356 0.00087 0.00000 0.01183 0.01196 -2.04161 D61 2.03332 0.00181 0.00000 0.02066 0.02089 2.05422 D62 2.07333 -0.00013 0.00000 -0.00569 -0.00551 2.06782 D63 2.53368 0.00079 0.00000 -0.00438 -0.00408 2.52960 D64 -2.50312 -0.00047 0.00000 -0.00122 -0.00120 -2.50432 D65 1.58376 0.00047 0.00000 0.00761 0.00773 1.59150 D66 3.08929 0.00063 0.00000 -0.00069 -0.00050 3.08879 D67 -2.73354 0.00156 0.00000 0.00062 0.00092 -2.73262 D68 -1.48716 0.00029 0.00000 0.00378 0.00381 -1.48335 D69 2.59972 0.00124 0.00000 0.01261 0.01274 2.61247 D70 -1.96034 -0.00039 0.00000 -0.02091 -0.02060 -1.98094 D71 -1.00733 -0.00037 0.00000 0.02074 0.02031 -0.98702 D72 -2.52332 -0.00118 0.00000 -0.00717 -0.00745 -2.53077 D73 -2.98370 -0.00210 0.00000 -0.00849 -0.00890 -2.99260 D74 -2.03144 -0.00180 0.00000 -0.02070 -0.02094 -2.05237 D75 2.05520 -0.00085 0.00000 -0.01176 -0.01189 2.04331 D76 -3.09169 -0.00064 0.00000 0.00079 0.00061 -3.09108 D77 2.73111 -0.00156 0.00000 -0.00054 -0.00084 2.73028 D78 -2.59981 -0.00125 0.00000 -0.01275 -0.01287 -2.61268 D79 1.48683 -0.00030 0.00000 -0.00380 -0.00383 1.48300 D80 -2.07560 0.00014 0.00000 0.00581 0.00563 -2.06996 D81 -2.53598 -0.00078 0.00000 0.00449 0.00419 -2.53179 D82 -1.58371 -0.00047 0.00000 -0.00773 -0.00785 -1.59156 D83 2.50292 0.00048 0.00000 0.00122 0.00120 2.50412 D84 1.95889 0.00038 0.00000 0.02086 0.02055 1.97943 D85 1.00913 0.00036 0.00000 -0.02079 -0.02036 0.98877 D86 -0.45870 0.00204 0.00000 0.00704 0.00699 -0.45171 D87 1.09511 0.00433 0.00000 0.04540 0.04538 1.14049 D88 -2.04648 -0.00252 0.00000 -0.04684 -0.04702 -2.09350 D89 -0.08019 0.00021 0.00000 -0.00208 -0.00163 -0.08182 D90 1.47362 0.00250 0.00000 0.03627 0.03677 1.51039 D91 -1.66797 -0.00435 0.00000 -0.05597 -0.05563 -1.72361 D92 1.58779 -0.00016 0.00000 -0.00448 -0.00451 1.58328 D93 -3.14159 0.00214 0.00000 0.03388 0.03389 -3.10770 D94 0.00000 -0.00471 0.00000 -0.05837 -0.05851 -0.05851 D95 -1.55381 0.00615 0.00000 0.06535 0.06506 -1.48874 D96 0.00000 0.00845 0.00000 0.10371 0.10346 0.10346 D97 3.14159 0.00160 0.00000 0.01147 0.01106 -3.13053 D98 0.45567 -0.00202 0.00000 -0.00685 -0.00679 0.44889 D99 2.04553 0.00252 0.00000 0.04682 0.04699 2.09252 D100 -1.09606 -0.00434 0.00000 -0.04534 -0.04533 -1.14139 D101 0.07647 -0.00017 0.00000 0.00237 0.00191 0.07838 D102 1.66633 0.00437 0.00000 0.05604 0.05569 1.72201 D103 -1.47527 -0.00249 0.00000 -0.03612 -0.03663 -1.51190 D104 1.55173 -0.00613 0.00000 -0.06528 -0.06499 1.48675 D105 3.14159 -0.00159 0.00000 -0.01161 -0.01121 3.13038 D106 0.00000 -0.00845 0.00000 -0.10377 -0.10353 -0.10353 D107 -1.58986 0.00017 0.00000 0.00455 0.00459 -1.58527 D108 0.00000 0.00471 0.00000 0.05823 0.05837 0.05836 D109 3.14159 -0.00215 0.00000 -0.03394 -0.03395 3.10764 Item Value Threshold Converged? Maximum Force 0.013697 0.000450 NO RMS Force 0.003528 0.000300 NO Maximum Displacement 0.083827 0.001800 NO RMS Displacement 0.014105 0.001200 NO Predicted change in Energy=-1.676096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885304 2.813834 0.324241 2 6 0 -2.100497 2.163672 0.279390 3 1 0 -0.885314 3.889333 0.332425 4 1 0 -2.160674 1.092936 0.300009 5 1 0 -3.023466 2.708005 0.306741 6 6 0 0.329815 2.163606 0.279529 7 1 0 1.252851 2.707605 0.306827 8 1 0 0.389739 1.092949 0.300204 9 6 0 -0.885496 1.508330 -1.948243 10 6 0 -2.099876 2.159925 -1.903654 11 1 0 -0.886700 0.432838 -1.956319 12 1 0 -2.159128 3.230762 -1.924708 13 1 0 -3.023445 1.616592 -1.931210 14 6 0 0.330232 2.157291 -1.903161 15 1 0 1.252672 1.612232 -1.930190 16 1 0 0.391638 3.227915 -1.924256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378919 0.000000 3 H 1.075531 2.111253 0.000000 4 H 2.142113 1.072624 3.073668 0.000000 5 H 2.140852 1.071876 2.442927 1.831094 0.000000 6 C 1.378879 2.430311 2.111272 2.710957 3.397294 7 H 2.140863 3.397287 2.443131 3.776156 4.276317 8 H 2.141904 2.710748 3.073526 2.550413 3.776032 9 C 2.620786 2.620696 3.297063 2.617874 3.330929 10 C 2.620362 2.183047 3.076697 2.449141 2.457490 11 H 3.296983 3.076928 4.145566 2.673902 3.855334 12 H 2.618058 2.449524 2.674130 3.085396 2.449433 13 H 3.330480 2.457211 3.854997 2.448862 2.489901 14 C 2.621048 3.266805 3.078209 3.491622 4.053918 15 H 3.331253 4.053403 3.856890 4.110279 4.948731 16 H 2.618737 3.492765 2.675947 4.002473 4.112249 6 7 8 9 10 6 C 0.000000 7 H 1.071763 0.000000 8 H 1.072532 1.830879 0.000000 9 C 2.620941 3.331085 2.618068 0.000000 10 C 3.266450 4.053019 3.491935 1.378870 0.000000 11 H 3.078065 3.856692 2.675246 1.075524 2.111255 12 H 3.491750 4.110358 4.002149 2.142303 1.072681 13 H 4.053510 4.948316 4.111355 2.140756 1.071891 14 C 2.182699 2.457258 2.447689 1.378832 2.430110 15 H 2.457343 2.490800 2.447236 2.140768 3.397095 16 H 2.448110 2.447477 3.083230 2.142106 2.710843 11 12 13 14 15 11 H 0.000000 12 H 3.073833 0.000000 13 H 2.442864 1.831019 0.000000 14 C 2.111277 2.711036 3.397101 0.000000 15 H 2.443066 3.776248 4.276120 1.071781 0.000000 16 H 3.073700 2.550767 3.776136 1.072591 1.830804 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 -0.008860 -1.260587 0.357667 2 6 0 -1.222314 -1.051166 -0.262888 3 1 0 -0.011276 -1.529354 1.399072 4 1 0 -1.280280 -0.811089 -1.306691 5 1 0 -2.146629 -1.203456 0.258042 6 6 0 1.207941 -1.067753 -0.261622 7 1 0 2.129590 -1.232419 0.260033 8 1 0 1.270073 -0.828563 -1.305294 9 6 0 0.008433 1.260611 -0.357722 10 6 0 -1.207631 1.067560 0.262923 11 1 0 0.009634 1.529281 -1.399147 12 1 0 -1.269089 0.828691 1.306863 13 1 0 -2.129813 1.232319 -0.258023 14 6 0 1.222424 1.051254 0.261612 15 1 0 2.146209 1.203411 -0.260100 16 1 0 1.281622 0.811658 1.305423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4603830 4.1125087 2.5106070 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 232.1682506012 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) = -231.586606361 A.U. after 11 cycles Convg = 0.2685D-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 -0.000013687 0.000579856 0.062037362 2 6 0.009446267 0.009969357 -0.030981878 3 1 0.000000121 0.000050153 -0.000122427 4 1 -0.000756317 0.001626311 0.011766706 5 1 -0.000341376 -0.000505005 0.009024464 6 6 -0.009469887 0.009837239 -0.030986880 7 1 0.000402230 -0.000445866 0.009032271 8 1 0.000764588 0.001556892 0.011831633 9 6 -0.000009712 -0.000532133 -0.062011765 10 6 0.009290210 -0.009960240 0.030928481 11 1 0.000001012 -0.000049589 0.000126769 12 1 -0.000716500 -0.001671983 -0.011738681 13 1 -0.000335745 0.000504860 -0.009031671 14 6 -0.009385407 -0.009801703 0.030946514 15 1 0.000400137 0.000445879 -0.009021507 16 1 0.000724067 -0.001604029 -0.011799392 ------------------------------------------------------------------- Cartesian Forces: Max 0.062037362 RMS 0.016563860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010183485 RMS 0.002311852 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 --- -0.02578 0.00290 0.00544 0.00547 0.00796 Eigenvalues --- 0.00809 0.00962 0.00974 0.01121 0.01199 Eigenvalues --- 0.01238 0.01245 0.01254 0.01257 0.01269 Eigenvalues --- 0.01524 0.01641 0.01985 0.02042 0.02636 Eigenvalues --- 0.03246 0.03518 0.03661 0.04641 0.05898 Eigenvalues --- 0.06332 0.06450 0.07626 0.18690 0.23398 Eigenvalues --- 0.23459 0.26621 0.26719 0.28551 0.28759 Eigenvalues --- 0.29560 0.31888 0.32167 0.32340 0.33882 Eigenvalues --- 0.39065 0.39129 Eigenvectors required to have negative eigenvalues: R21 R12 R24 R17 R22 1 0.29625 -0.29624 0.17434 -0.17430 0.17405 R14 R16 R26 R13 R23 1 -0.17383 -0.14478 0.14441 -0.14235 0.14198 RFO step: Lambda0=3.097950499D-09 Lambda=-2.43414692D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.01333055 RMS(Int)= 0.00053022 Iteration 2 RMS(Cart)= 0.00029302 RMS(Int)= 0.00045247 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60578 -0.00603 0.00000 -0.00501 -0.00451 2.60127 R2 2.03246 0.00005 0.00000 -0.00016 -0.00016 2.03230 R3 2.60570 -0.00601 0.00000 -0.00498 -0.00448 2.60122 R4 4.95257 0.01018 0.00000 0.13550 0.13542 5.08799 R5 4.95177 0.00193 0.00000 0.04049 0.04035 4.99212 R6 4.94741 0.00331 0.00000 0.06081 0.06127 5.00868 R7 4.95306 0.00192 0.00000 0.04035 0.04020 4.99326 R8 4.94870 0.00332 0.00000 0.06096 0.06141 5.01010 R9 2.02697 -0.00031 0.00000 -0.00124 -0.00129 2.02568 R10 2.02555 -0.00107 0.00000 0.00022 0.00034 2.02590 R11 4.95240 0.00197 0.00000 0.04036 0.04022 4.99262 R12 4.12536 -0.00092 0.00000 -0.04613 -0.04611 4.07925 R13 4.62893 -0.00103 0.00000 -0.01582 -0.01614 4.61279 R14 4.64346 0.00241 0.00000 0.01964 0.01931 4.66277 R15 4.94707 0.00326 0.00000 0.06009 0.06055 5.00762 R16 4.62821 -0.00103 0.00000 -0.01649 -0.01678 4.61142 R17 4.64398 0.00243 0.00000 0.01965 0.01932 4.66330 R18 2.02534 -0.00100 0.00000 0.00034 0.00046 2.02580 R19 2.02679 -0.00029 0.00000 -0.00118 -0.00122 2.02557 R20 4.95286 0.00197 0.00000 0.04045 0.04031 4.99317 R21 4.12470 -0.00093 0.00000 -0.04593 -0.04591 4.07880 R22 4.64371 0.00242 0.00000 0.01959 0.01927 4.66298 R23 4.62626 -0.00099 0.00000 -0.01522 -0.01555 4.61071 R24 4.64354 0.00245 0.00000 0.01979 0.01947 4.66301 R25 4.94743 0.00329 0.00000 0.06046 0.06091 5.00835 R26 4.62546 -0.00100 0.00000 -0.01589 -0.01619 4.60927 R27 2.60569 -0.00606 0.00000 -0.00500 -0.00450 2.60119 R28 2.03245 0.00005 0.00000 -0.00016 -0.00016 2.03229 R29 2.60561 -0.00604 0.00000 -0.00497 -0.00447 2.60115 R30 2.02707 -0.00030 0.00000 -0.00122 -0.00128 2.02580 R31 2.02558 -0.00105 0.00000 0.00022 0.00034 2.02592 R32 2.02537 -0.00098 0.00000 0.00034 0.00046 2.02583 R33 2.02690 -0.00028 0.00000 -0.00115 -0.00121 2.02569 A1 2.06204 0.00072 0.00000 0.00386 0.00383 2.06587 A2 2.15700 -0.00174 0.00000 -0.01174 -0.01370 2.14331 A3 1.83687 -0.00401 0.00000 -0.04058 -0.04073 1.79615 A4 2.06729 -0.00402 0.00000 -0.04973 -0.04988 2.01742 A5 2.06213 0.00073 0.00000 0.00387 0.00384 2.06598 A6 2.09985 -0.00026 0.00000 0.00516 0.00514 2.10499 A7 1.82969 0.00098 0.00000 0.01541 0.01538 1.84507 A8 1.41748 0.00127 0.00000 0.01966 0.01970 1.43719 A9 1.83066 0.00097 0.00000 0.01531 0.01528 1.84595 A10 1.41863 0.00126 0.00000 0.01953 0.01958 1.43821 A11 1.83715 -0.00401 0.00000 -0.04057 -0.04072 1.79643 A12 2.06691 -0.00403 0.00000 -0.04966 -0.04980 2.01711 A13 0.84255 -0.00208 0.00000 -0.01951 -0.01951 0.82304 A14 0.84236 -0.00207 0.00000 -0.01947 -0.01947 0.82289 A15 0.96419 -0.00334 0.00000 -0.01385 -0.01405 0.95014 A16 1.08768 -0.00300 0.00000 -0.01891 -0.01904 1.06864 A17 1.08776 -0.00300 0.00000 -0.01893 -0.01906 1.06870 A18 1.01750 -0.00272 0.00000 -0.02214 -0.02223 0.99527 A19 2.11705 0.00157 0.00000 -0.00191 -0.00337 2.11368 A20 2.11597 -0.00074 0.00000 -0.00277 -0.00464 2.11133 A21 2.05471 0.00228 0.00000 0.03575 0.03583 2.09054 A22 2.04670 -0.00127 0.00000 -0.00306 -0.00408 2.04261 A23 2.03848 -0.00011 0.00000 0.01570 0.01556 2.05404 A24 1.34280 -0.00005 0.00000 0.01724 0.01727 1.36006 A25 2.15064 0.00037 0.00000 0.02714 0.02694 2.17757 A26 1.35013 0.00160 0.00000 0.03371 0.03381 1.38394 A27 1.38227 0.00201 0.00000 0.02888 0.02906 1.41133 A28 0.87001 -0.00103 0.00000 -0.00503 -0.00534 0.86468 A29 0.86815 -0.00208 0.00000 -0.00782 -0.00808 0.86006 A30 0.76483 -0.00072 0.00000 -0.00131 -0.00153 0.76330 A31 2.11621 -0.00075 0.00000 -0.00290 -0.00476 2.11145 A32 2.11689 0.00158 0.00000 -0.00181 -0.00328 2.11361 A33 2.05547 0.00229 0.00000 0.03565 0.03572 2.09119 A34 2.04663 -0.00126 0.00000 -0.00302 -0.00405 2.04258 A35 2.15065 0.00037 0.00000 0.02709 0.02689 2.17754 A36 1.38305 0.00200 0.00000 0.02883 0.02901 1.41206 A37 1.34951 0.00159 0.00000 0.03368 0.03378 1.38328 A38 1.34115 -0.00004 0.00000 0.01741 0.01743 1.35858 A39 2.03748 -0.00009 0.00000 0.01587 0.01573 2.05321 A40 0.86808 -0.00206 0.00000 -0.00783 -0.00809 0.85999 A41 0.87009 -0.00103 0.00000 -0.00505 -0.00536 0.86474 A42 0.76494 -0.00071 0.00000 -0.00132 -0.00154 0.76340 A43 0.84251 -0.00209 0.00000 -0.01943 -0.01943 0.82307 A44 0.84239 -0.00209 0.00000 -0.01941 -0.01942 0.82297 A45 2.09975 -0.00026 0.00000 0.00502 0.00500 2.10475 A46 0.96423 -0.00332 0.00000 -0.01384 -0.01404 0.95019 A47 1.08771 -0.00301 0.00000 -0.01880 -0.01894 1.06878 A48 1.82960 0.00099 0.00000 0.01530 0.01528 1.84487 A49 1.83723 -0.00403 0.00000 -0.04061 -0.04076 1.79646 A50 1.08779 -0.00301 0.00000 -0.01882 -0.01896 1.06884 A51 1.01753 -0.00276 0.00000 -0.02195 -0.02205 0.99548 A52 1.41743 0.00127 0.00000 0.01952 0.01957 1.43699 A53 2.06700 -0.00406 0.00000 -0.04959 -0.04974 2.01725 A54 1.83666 -0.00401 0.00000 -0.04053 -0.04069 1.79597 A55 1.83062 0.00098 0.00000 0.01519 0.01517 1.84579 A56 2.06711 -0.00405 0.00000 -0.04959 -0.04974 2.01737 A57 1.41855 0.00126 0.00000 0.01940 0.01945 1.43800 A58 2.06213 0.00074 0.00000 0.00387 0.00384 2.06597 A59 2.15682 -0.00177 0.00000 -0.01178 -0.01374 2.14309 A60 2.06222 0.00074 0.00000 0.00388 0.00385 2.06607 A61 0.87006 -0.00105 0.00000 -0.00498 -0.00528 0.86478 A62 0.86821 -0.00207 0.00000 -0.00783 -0.00810 0.86012 A63 2.15044 0.00037 0.00000 0.02711 0.02691 2.17735 A64 0.76488 -0.00071 0.00000 -0.00126 -0.00148 0.76340 A65 2.03890 -0.00011 0.00000 0.01614 0.01599 2.05489 A66 1.34991 0.00161 0.00000 0.03365 0.03374 1.38366 A67 2.05496 0.00230 0.00000 0.03569 0.03577 2.09073 A68 1.34309 -0.00007 0.00000 0.01760 0.01762 1.36071 A69 1.38203 0.00200 0.00000 0.02887 0.02905 1.41108 A70 2.11736 0.00166 0.00000 -0.00199 -0.00347 2.11390 A71 2.11586 -0.00077 0.00000 -0.00277 -0.00464 2.11122 A72 2.04645 -0.00134 0.00000 -0.00305 -0.00408 2.04237 A73 0.86811 -0.00205 0.00000 -0.00783 -0.00810 0.86001 A74 0.87005 -0.00104 0.00000 -0.00498 -0.00528 0.86477 A75 2.15072 0.00036 0.00000 0.02699 0.02679 2.17751 A76 0.76506 -0.00070 0.00000 -0.00128 -0.00150 0.76355 A77 2.05541 0.00231 0.00000 0.03568 0.03575 2.09116 A78 1.38312 0.00198 0.00000 0.02874 0.02892 1.41204 A79 1.34144 -0.00006 0.00000 0.01778 0.01780 1.35924 A80 1.34964 0.00160 0.00000 0.03353 0.03362 1.38326 A81 2.03795 -0.00010 0.00000 0.01631 0.01616 2.05411 A82 2.11609 -0.00077 0.00000 -0.00290 -0.00477 2.11133 A83 2.11722 0.00167 0.00000 -0.00189 -0.00337 2.11385 A84 2.04637 -0.00134 0.00000 -0.00301 -0.00405 2.04232 D1 -3.10806 0.00199 0.00000 0.04063 0.04050 -3.06756 D2 -0.05839 -0.00387 0.00000 -0.06177 -0.06183 -0.12022 D3 1.58362 -0.00021 0.00000 -0.00269 -0.00261 1.58101 D4 0.10290 0.00687 0.00000 0.10979 0.10928 0.21218 D5 -3.13061 0.00102 0.00000 0.00740 0.00695 -3.12367 D6 -1.48860 0.00468 0.00000 0.06648 0.06616 -1.42244 D7 1.13997 0.00328 0.00000 0.04878 0.04865 1.18862 D8 -2.09355 -0.00257 0.00000 -0.05361 -0.05368 -2.14723 D9 -0.45153 0.00109 0.00000 0.00546 0.00553 -0.44600 D10 1.50986 0.00232 0.00000 0.04260 0.04284 1.55271 D11 -1.72365 -0.00354 0.00000 -0.05980 -0.05949 -1.78314 D12 -0.08164 0.00012 0.00000 -0.00072 -0.00027 -0.08191 D13 3.13046 -0.00102 0.00000 -0.00748 -0.00703 3.12343 D14 -0.10295 -0.00688 0.00000 -0.10990 -0.10938 -0.21233 D15 1.48681 -0.00467 0.00000 -0.06642 -0.06610 1.42071 D16 0.05824 0.00387 0.00000 0.06169 0.06175 0.11999 D17 3.10802 -0.00199 0.00000 -0.04073 -0.04061 3.06741 D18 -1.58541 0.00021 0.00000 0.00275 0.00268 -1.58273 D19 2.09241 0.00258 0.00000 0.05368 0.05374 2.14615 D20 -1.14100 -0.00328 0.00000 -0.04874 -0.04861 -1.18961 D21 0.44876 -0.00107 0.00000 -0.00527 -0.00533 0.44343 D22 1.72186 0.00355 0.00000 0.05996 0.05964 1.78150 D23 -1.51155 -0.00231 0.00000 -0.04246 -0.04271 -1.55426 D24 0.07821 -0.00010 0.00000 0.00102 0.00057 0.07878 D25 -2.43033 -0.00053 0.00000 -0.00203 -0.00203 -2.43236 D26 2.43055 0.00053 0.00000 0.00203 0.00203 2.43257 D27 -3.14028 0.00000 0.00000 -0.00009 -0.00009 -3.14038 D28 -1.72037 -0.00104 0.00000 -0.00408 -0.00407 -1.72444 D29 3.14051 0.00002 0.00000 -0.00002 -0.00002 3.14050 D30 -2.43032 -0.00051 0.00000 -0.00214 -0.00214 -2.43246 D31 3.14057 -0.00002 0.00000 0.00018 0.00017 3.14074 D32 1.71827 0.00104 0.00000 0.00423 0.00423 1.72249 D33 2.43062 0.00051 0.00000 0.00211 0.00211 2.43273 D34 -2.50432 -0.00024 0.00000 0.00075 0.00079 -2.50353 D35 -1.48334 0.00024 0.00000 0.00505 0.00510 -1.47824 D36 -2.04157 0.00078 0.00000 0.01325 0.01339 -2.02818 D37 1.59159 0.00049 0.00000 0.00924 0.00947 1.60106 D38 2.61257 0.00097 0.00000 0.01353 0.01378 2.62635 D39 2.05434 0.00151 0.00000 0.02174 0.02207 2.07641 D40 2.06783 -0.00022 0.00000 -0.00550 -0.00530 2.06253 D41 3.08882 0.00026 0.00000 -0.00120 -0.00100 3.08782 D42 2.53059 0.00080 0.00000 0.00700 0.00729 2.53788 D43 2.52957 0.00022 0.00000 -0.00456 -0.00429 2.52528 D44 -2.73263 0.00070 0.00000 -0.00026 0.00002 -2.73261 D45 2.99232 0.00124 0.00000 0.00794 0.00831 3.00063 D46 -2.61273 -0.00098 0.00000 -0.01364 -0.01389 -2.62662 D47 -1.59144 -0.00049 0.00000 -0.00938 -0.00961 -1.60105 D48 -2.05233 -0.00150 0.00000 -0.02183 -0.02216 -2.07448 D49 1.48292 -0.00025 0.00000 -0.00505 -0.00510 1.47781 D50 2.50420 0.00024 0.00000 -0.00078 -0.00083 2.50337 D51 2.04332 -0.00077 0.00000 -0.01323 -0.01338 2.02994 D52 -3.09109 -0.00026 0.00000 0.00135 0.00115 -3.08995 D53 -2.06981 0.00023 0.00000 0.00561 0.00542 -2.06439 D54 -2.53069 -0.00079 0.00000 -0.00684 -0.00713 -2.53782 D55 2.73022 -0.00070 0.00000 0.00042 0.00014 2.73036 D56 -2.53168 -0.00021 0.00000 0.00468 0.00442 -2.52726 D57 -2.99256 -0.00122 0.00000 -0.00777 -0.00813 -3.00070 D58 2.53054 0.00081 0.00000 0.00699 0.00729 2.53783 D59 2.99232 0.00125 0.00000 0.00790 0.00828 3.00059 D60 -2.04161 0.00079 0.00000 0.01317 0.01332 -2.02828 D61 2.05422 0.00150 0.00000 0.02172 0.02206 2.07627 D62 2.06782 -0.00020 0.00000 -0.00547 -0.00527 2.06255 D63 2.52960 0.00024 0.00000 -0.00456 -0.00428 2.52531 D64 -2.50432 -0.00022 0.00000 0.00071 0.00076 -2.50356 D65 1.59150 0.00049 0.00000 0.00926 0.00950 1.60100 D66 3.08879 0.00026 0.00000 -0.00121 -0.00101 3.08778 D67 -2.73262 0.00071 0.00000 -0.00031 -0.00002 -2.73264 D68 -1.48335 0.00025 0.00000 0.00497 0.00502 -1.47833 D69 2.61247 0.00096 0.00000 0.01352 0.01376 2.62622 D70 -1.98094 -0.00078 0.00000 -0.02145 -0.02113 -2.00206 D71 -0.98702 0.00043 0.00000 0.02373 0.02331 -0.96371 D72 -2.53077 -0.00079 0.00000 -0.00681 -0.00710 -2.53788 D73 -2.99260 -0.00123 0.00000 -0.00773 -0.00810 -3.00070 D74 -2.05237 -0.00149 0.00000 -0.02177 -0.02210 -2.07448 D75 2.04331 -0.00078 0.00000 -0.01315 -0.01330 2.03001 D76 -3.09108 -0.00026 0.00000 0.00136 0.00116 -3.08993 D77 2.73028 -0.00071 0.00000 0.00044 0.00016 2.73044 D78 -2.61268 -0.00097 0.00000 -0.01361 -0.01385 -2.62653 D79 1.48300 -0.00025 0.00000 -0.00499 -0.00504 1.47796 D80 -2.06996 0.00021 0.00000 0.00561 0.00542 -2.06454 D81 -2.53179 -0.00023 0.00000 0.00469 0.00442 -2.52737 D82 -1.59156 -0.00049 0.00000 -0.00935 -0.00958 -1.60115 D83 2.50412 0.00022 0.00000 -0.00073 -0.00078 2.50334 D84 1.97943 0.00078 0.00000 0.02146 0.02114 2.00057 D85 0.98877 -0.00044 0.00000 -0.02385 -0.02343 0.96534 D86 -0.45171 0.00105 0.00000 0.00544 0.00550 -0.44621 D87 1.14049 0.00328 0.00000 0.04917 0.04902 1.18952 D88 -2.09350 -0.00259 0.00000 -0.05358 -0.05365 -2.14715 D89 -0.08182 0.00010 0.00000 -0.00078 -0.00033 -0.08215 D90 1.51039 0.00233 0.00000 0.04295 0.04319 1.55358 D91 -1.72361 -0.00355 0.00000 -0.05980 -0.05948 -1.78309 D92 1.58328 -0.00023 0.00000 -0.00283 -0.00275 1.58053 D93 -3.10770 0.00200 0.00000 0.04090 0.04077 -3.06693 D94 -0.05851 -0.00387 0.00000 -0.06185 -0.06190 -0.12041 D95 -1.48874 0.00466 0.00000 0.06646 0.06613 -1.42261 D96 0.10346 0.00689 0.00000 0.11018 0.10965 0.21312 D97 -3.13053 0.00102 0.00000 0.00744 0.00698 -3.12355 D98 0.44889 -0.00104 0.00000 -0.00524 -0.00530 0.44359 D99 2.09252 0.00259 0.00000 0.05359 0.05366 2.14618 D100 -1.14139 -0.00329 0.00000 -0.04919 -0.04905 -1.19044 D101 0.07838 -0.00007 0.00000 0.00107 0.00062 0.07900 D102 1.72201 0.00356 0.00000 0.05990 0.05958 1.78159 D103 -1.51190 -0.00232 0.00000 -0.04288 -0.04313 -1.55503 D104 1.48675 -0.00465 0.00000 -0.06635 -0.06602 1.42073 D105 3.13038 -0.00102 0.00000 -0.00752 -0.00707 3.12332 D106 -0.10353 -0.00690 0.00000 -0.11030 -0.10978 -0.21330 D107 -1.58527 0.00024 0.00000 0.00294 0.00287 -1.58240 D108 0.05836 0.00387 0.00000 0.06177 0.06182 0.12019 D109 3.10764 -0.00201 0.00000 -0.04102 -0.04088 3.06675 Item Value Threshold Converged? Maximum Force 0.010183 0.000450 NO RMS Force 0.002312 0.000300 NO Maximum Displacement 0.083655 0.001800 NO RMS Displacement 0.013418 0.001200 NO Predicted change in Energy=-1.295585D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885277 2.826554 0.358273 2 6 0 -2.093908 2.174063 0.267139 3 1 0 -0.885246 3.901844 0.376694 4 1 0 -2.150721 1.104615 0.313108 5 1 0 -3.018170 2.714076 0.325740 6 6 0 0.323241 2.173879 0.267347 7 1 0 1.247596 2.713634 0.325875 8 1 0 0.379811 1.104482 0.313471 9 6 0 -0.885510 1.495591 -1.982199 10 6 0 -2.093334 2.149531 -1.891370 11 1 0 -0.886666 0.420304 -2.000364 12 1 0 -2.149157 3.219058 -1.938155 13 1 0 -3.018190 1.610528 -1.950143 14 6 0 0.323598 2.147041 -1.890893 15 1 0 1.247382 1.606234 -1.949072 16 1 0 0.381598 3.216390 -1.937828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376531 0.000000 3 H 1.075448 2.111420 0.000000 4 H 2.137396 1.071942 3.070824 0.000000 5 H 2.136105 1.072058 2.441876 1.828385 0.000000 6 C 1.376506 2.417148 2.111460 2.695534 3.385299 7 H 2.136106 3.385297 2.442016 3.760009 4.265766 8 H 2.137285 2.695447 3.070766 2.530532 3.759950 9 C 2.692447 2.641982 3.369633 2.649916 3.370389 10 C 2.641715 2.158648 3.110336 2.440260 2.467714 11 H 3.369453 3.110414 4.215629 2.723650 3.900700 12 H 2.650478 2.440981 2.724370 3.088537 2.476977 13 H 3.369988 2.467429 3.900481 2.476036 2.529320 14 C 2.642322 3.240704 3.111686 3.473690 4.049988 15 H 3.370646 4.049474 3.902194 4.112929 4.959538 16 H 2.651231 3.475120 2.726124 3.992362 4.115154 6 7 8 9 10 6 C 0.000000 7 H 1.072005 0.000000 8 H 1.071884 1.828271 0.000000 9 C 2.642273 3.370604 2.650302 0.000000 10 C 3.240445 4.049222 3.474175 1.376490 0.000000 11 H 3.111496 3.902028 2.725049 1.075441 2.111434 12 H 3.474103 4.113297 3.992109 2.137541 1.072005 13 H 4.049665 4.959237 4.114176 2.136015 1.072072 14 C 2.158406 2.467561 2.439120 1.376468 2.416933 15 H 2.467543 2.530161 2.474577 2.136017 3.385097 16 H 2.439884 2.475291 3.086828 2.137448 2.695484 11 12 13 14 15 11 H 0.000000 12 H 3.070958 0.000000 13 H 2.441833 1.828314 0.000000 14 C 2.111478 2.695547 3.385100 0.000000 15 H 2.441971 3.760027 4.265574 1.072024 0.000000 16 H 3.070913 2.530757 3.759988 1.071950 1.828199 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302044 -0.006449 0.341959 2 6 0 -1.052348 1.203145 -0.265801 3 1 0 -1.596496 -0.007418 1.376312 4 1 0 -0.821915 1.260561 -1.311107 5 1 0 -1.252684 2.126671 0.240435 6 6 0 -1.040018 -1.213971 -0.264671 7 1 0 -1.230669 -2.139038 0.242377 8 1 0 -0.809161 -1.269939 -1.309902 9 6 0 1.302037 0.006849 -0.342040 10 6 0 1.039783 1.213677 0.265836 11 1 0 1.596235 0.008941 -1.376457 12 1 0 0.809536 1.268900 1.311365 13 1 0 1.230475 2.139245 -0.240422 14 6 0 1.052445 -1.203223 0.264669 15 1 0 1.252575 -2.126272 -0.242443 16 1 0 0.822977 -1.261820 1.310129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5106596 4.0618838 2.4997229 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 232.0806921346 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) = -231.599495679 A.U. after 13 cycles Convg = 0.3705D-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 -0.000006574 0.000467762 0.045902584 2 6 0.004455699 0.007827448 -0.025867423 3 1 0.000002852 0.000014636 0.000328991 4 1 -0.000863348 0.001093563 0.009666449 5 1 -0.000649069 -0.000811171 0.007183264 6 6 -0.004457025 0.007732708 -0.025866867 7 1 0.000676797 -0.000783695 0.007190306 8 1 0.000865496 0.001052432 0.009718735 9 6 -0.000001248 -0.000425509 -0.045864169 10 6 0.004312523 -0.007805536 0.025780056 11 1 0.000003805 -0.000014926 -0.000320294 12 1 -0.000828577 -0.001140206 -0.009611075 13 1 -0.000644295 0.000810317 -0.007188393 14 6 -0.004372302 -0.007698049 0.025787360 15 1 0.000675032 0.000782442 -0.007180671 16 1 0.000830235 -0.001102217 -0.009658853 ------------------------------------------------------------------- Cartesian Forces: Max 0.045902584 RMS 0.012739175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007284045 RMS 0.001626484 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 --- -0.02574 0.00290 0.00545 0.00599 0.00800 Eigenvalues --- 0.00808 0.00961 0.00985 0.01120 0.01198 Eigenvalues --- 0.01236 0.01237 0.01254 0.01256 0.01292 Eigenvalues --- 0.01522 0.01634 0.01979 0.02039 0.02594 Eigenvalues --- 0.03232 0.03508 0.03647 0.04648 0.05869 Eigenvalues --- 0.06283 0.06414 0.07556 0.18632 0.23369 Eigenvalues --- 0.23437 0.26604 0.26705 0.28427 0.28731 Eigenvalues --- 0.29516 0.31851 0.32110 0.32294 0.33854 Eigenvalues --- 0.39064 0.39126 Eigenvectors required to have negative eigenvalues: R21 R12 R24 R17 R22 1 0.29814 -0.29812 0.17524 -0.17521 0.17499 R14 R16 R26 R13 R23 1 -0.17479 -0.14521 0.14485 -0.14274 0.14237 RFO step: Lambda0=4.756464909D-10 Lambda=-1.76044938D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.01300397 RMS(Int)= 0.00059764 Iteration 2 RMS(Cart)= 0.00032112 RMS(Int)= 0.00049969 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00049969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60127 -0.00240 0.00000 0.00197 0.00245 2.60372 R2 2.03230 0.00002 0.00000 -0.00010 -0.00010 2.03220 R3 2.60122 -0.00238 0.00000 0.00200 0.00248 2.60370 R4 5.08799 0.00728 0.00000 0.12531 0.12529 5.21328 R5 4.99212 0.00186 0.00000 0.03481 0.03455 5.02667 R6 5.00868 0.00293 0.00000 0.06409 0.06463 5.07331 R7 4.99326 0.00186 0.00000 0.03464 0.03438 5.02764 R8 5.01010 0.00294 0.00000 0.06420 0.06474 5.07484 R9 2.02568 -0.00005 0.00000 -0.00003 -0.00002 2.02566 R10 2.02590 -0.00039 0.00000 0.00130 0.00151 2.02740 R11 4.99262 0.00187 0.00000 0.03455 0.03429 5.02691 R12 4.07925 -0.00137 0.00000 -0.05640 -0.05651 4.02274 R13 4.61279 -0.00081 0.00000 -0.01829 -0.01853 4.59426 R14 4.66277 0.00147 0.00000 0.01383 0.01343 4.67620 R15 5.00762 0.00290 0.00000 0.06365 0.06421 5.07182 R16 4.61142 -0.00082 0.00000 -0.01862 -0.01884 4.59258 R17 4.66330 0.00148 0.00000 0.01377 0.01337 4.67667 R18 2.02580 -0.00036 0.00000 0.00136 0.00156 2.02736 R19 2.02557 -0.00005 0.00000 0.00001 0.00002 2.02559 R20 4.99317 0.00188 0.00000 0.03459 0.03433 5.02751 R21 4.07880 -0.00137 0.00000 -0.05626 -0.05637 4.02243 R22 4.66298 0.00147 0.00000 0.01376 0.01336 4.67634 R23 4.61071 -0.00078 0.00000 -0.01771 -0.01795 4.59276 R24 4.66301 0.00148 0.00000 0.01388 0.01348 4.67649 R25 5.00835 0.00292 0.00000 0.06398 0.06453 5.07288 R26 4.60927 -0.00079 0.00000 -0.01805 -0.01827 4.59100 R27 2.60119 -0.00241 0.00000 0.00200 0.00249 2.60368 R28 2.03229 0.00002 0.00000 -0.00009 -0.00009 2.03220 R29 2.60115 -0.00240 0.00000 0.00203 0.00252 2.60367 R30 2.02580 -0.00005 0.00000 -0.00004 -0.00005 2.02575 R31 2.02592 -0.00038 0.00000 0.00129 0.00149 2.02742 R32 2.02583 -0.00035 0.00000 0.00135 0.00155 2.02738 R33 2.02569 -0.00004 0.00000 0.00000 -0.00001 2.02569 A1 2.06587 0.00032 0.00000 0.00202 0.00204 2.06791 A2 2.14331 -0.00106 0.00000 -0.01189 -0.01385 2.12946 A3 1.79615 -0.00255 0.00000 -0.03808 -0.03822 1.75792 A4 2.01742 -0.00277 0.00000 -0.04817 -0.04833 1.96909 A5 2.06598 0.00032 0.00000 0.00202 0.00204 2.06801 A6 2.10499 0.00000 0.00000 0.00697 0.00687 2.11186 A7 1.84507 0.00075 0.00000 0.01657 0.01650 1.86157 A8 1.43719 0.00096 0.00000 0.02057 0.02061 1.45779 A9 1.84595 0.00074 0.00000 0.01647 0.01640 1.86235 A10 1.43821 0.00095 0.00000 0.02044 0.02048 1.45869 A11 1.79643 -0.00256 0.00000 -0.03809 -0.03823 1.75820 A12 2.01711 -0.00277 0.00000 -0.04809 -0.04826 1.96885 A13 0.82304 -0.00127 0.00000 -0.01792 -0.01800 0.80505 A14 0.82289 -0.00126 0.00000 -0.01789 -0.01797 0.80492 A15 0.95014 -0.00164 0.00000 -0.00968 -0.00993 0.94022 A16 1.06864 -0.00159 0.00000 -0.01534 -0.01555 1.05309 A17 1.06870 -0.00160 0.00000 -0.01535 -0.01556 1.05315 A18 0.99527 -0.00155 0.00000 -0.01916 -0.01933 0.97594 A19 2.11368 0.00042 0.00000 -0.00683 -0.00851 2.10516 A20 2.11133 -0.00042 0.00000 -0.00435 -0.00639 2.10494 A21 2.09054 0.00180 0.00000 0.03653 0.03656 2.12709 A22 2.04261 -0.00075 0.00000 -0.00640 -0.00770 2.03492 A23 2.05404 0.00027 0.00000 0.01980 0.01976 2.07379 A24 1.36006 0.00034 0.00000 0.02072 0.02087 1.38093 A25 2.17757 0.00077 0.00000 0.03086 0.03068 2.20825 A26 1.38394 0.00144 0.00000 0.03571 0.03585 1.41979 A27 1.41133 0.00145 0.00000 0.03044 0.03067 1.44200 A28 0.86468 -0.00054 0.00000 -0.00392 -0.00428 0.86040 A29 0.86006 -0.00101 0.00000 -0.00536 -0.00567 0.85439 A30 0.76330 -0.00034 0.00000 -0.00101 -0.00127 0.76203 A31 2.11145 -0.00043 0.00000 -0.00445 -0.00649 2.10496 A32 2.11361 0.00042 0.00000 -0.00677 -0.00846 2.10515 A33 2.09119 0.00180 0.00000 0.03643 0.03645 2.12764 A34 2.04258 -0.00075 0.00000 -0.00636 -0.00767 2.03491 A35 2.17754 0.00077 0.00000 0.03083 0.03066 2.20820 A36 1.41206 0.00144 0.00000 0.03039 0.03062 1.44269 A37 1.38328 0.00143 0.00000 0.03573 0.03587 1.41916 A38 1.35858 0.00035 0.00000 0.02094 0.02109 1.37967 A39 2.05321 0.00028 0.00000 0.01999 0.01995 2.07315 A40 0.85999 -0.00100 0.00000 -0.00537 -0.00568 0.85431 A41 0.86474 -0.00054 0.00000 -0.00395 -0.00431 0.86043 A42 0.76340 -0.00033 0.00000 -0.00103 -0.00129 0.76212 A43 0.82307 -0.00127 0.00000 -0.01783 -0.01791 0.80516 A44 0.82297 -0.00127 0.00000 -0.01783 -0.01791 0.80506 A45 2.10475 0.00000 0.00000 0.00684 0.00675 2.11150 A46 0.95019 -0.00163 0.00000 -0.00967 -0.00993 0.94027 A47 1.06878 -0.00160 0.00000 -0.01525 -0.01546 1.05332 A48 1.84487 0.00075 0.00000 0.01646 0.01640 1.86127 A49 1.79646 -0.00256 0.00000 -0.03807 -0.03821 1.75825 A50 1.06884 -0.00160 0.00000 -0.01525 -0.01546 1.05337 A51 0.99548 -0.00156 0.00000 -0.01898 -0.01915 0.97632 A52 1.43699 0.00096 0.00000 0.02043 0.02047 1.45746 A53 2.01725 -0.00279 0.00000 -0.04798 -0.04815 1.96911 A54 1.79597 -0.00256 0.00000 -0.03798 -0.03813 1.75784 A55 1.84579 0.00074 0.00000 0.01635 0.01628 1.86208 A56 2.01737 -0.00278 0.00000 -0.04798 -0.04815 1.96922 A57 1.43800 0.00095 0.00000 0.02031 0.02034 1.45834 A58 2.06597 0.00033 0.00000 0.00198 0.00200 2.06796 A59 2.14309 -0.00108 0.00000 -0.01183 -0.01379 2.12930 A60 2.06607 0.00033 0.00000 0.00197 0.00200 2.06807 A61 0.86478 -0.00055 0.00000 -0.00387 -0.00423 0.86055 A62 0.86012 -0.00100 0.00000 -0.00541 -0.00571 0.85440 A63 2.17735 0.00076 0.00000 0.03085 0.03067 2.20802 A64 0.76340 -0.00034 0.00000 -0.00100 -0.00126 0.76214 A65 2.05489 0.00028 0.00000 0.02005 0.02000 2.07489 A66 1.38366 0.00144 0.00000 0.03566 0.03580 1.41946 A67 2.09073 0.00181 0.00000 0.03640 0.03643 2.12716 A68 1.36071 0.00034 0.00000 0.02095 0.02110 1.38180 A69 1.41108 0.00144 0.00000 0.03047 0.03070 1.44178 A70 2.11390 0.00045 0.00000 -0.00708 -0.00877 2.10513 A71 2.11122 -0.00043 0.00000 -0.00430 -0.00634 2.10489 A72 2.04237 -0.00078 0.00000 -0.00629 -0.00760 2.03477 A73 0.86001 -0.00099 0.00000 -0.00540 -0.00571 0.85430 A74 0.86477 -0.00055 0.00000 -0.00388 -0.00423 0.86054 A75 2.17751 0.00076 0.00000 0.03075 0.03058 2.20809 A76 0.76355 -0.00033 0.00000 -0.00103 -0.00129 0.76226 A77 2.09116 0.00181 0.00000 0.03638 0.03641 2.12756 A78 1.41204 0.00144 0.00000 0.03033 0.03057 1.44261 A79 1.35924 0.00034 0.00000 0.02119 0.02133 1.38057 A80 1.38326 0.00144 0.00000 0.03558 0.03573 1.41899 A81 2.05411 0.00029 0.00000 0.02024 0.02019 2.07431 A82 2.11133 -0.00044 0.00000 -0.00440 -0.00643 2.10489 A83 2.11385 0.00046 0.00000 -0.00702 -0.00872 2.10513 A84 2.04232 -0.00078 0.00000 -0.00626 -0.00757 2.03475 D1 -3.06756 0.00173 0.00000 0.04655 0.04629 -3.02127 D2 -0.12022 -0.00302 0.00000 -0.06274 -0.06270 -0.18292 D3 1.58101 -0.00013 0.00000 -0.00001 0.00015 1.58115 D4 0.21218 0.00532 0.00000 0.11359 0.11291 0.32508 D5 -3.12367 0.00058 0.00000 0.00430 0.00391 -3.11975 D6 -1.42244 0.00346 0.00000 0.06703 0.06676 -1.35568 D7 1.18862 0.00246 0.00000 0.05210 0.05184 1.24046 D8 -2.14723 -0.00229 0.00000 -0.05718 -0.05715 -2.20438 D9 -0.44600 0.00059 0.00000 0.00554 0.00570 -0.44030 D10 1.55271 0.00199 0.00000 0.04808 0.04808 1.60078 D11 -1.78314 -0.00275 0.00000 -0.06120 -0.06092 -1.84405 D12 -0.08191 0.00013 0.00000 0.00152 0.00193 -0.07998 D13 3.12343 -0.00058 0.00000 -0.00435 -0.00397 3.11946 D14 -0.21233 -0.00533 0.00000 -0.11373 -0.11304 -0.32538 D15 1.42071 -0.00346 0.00000 -0.06694 -0.06667 1.35404 D16 0.11999 0.00302 0.00000 0.06269 0.06265 0.18264 D17 3.06741 -0.00173 0.00000 -0.04668 -0.04642 3.02099 D18 -1.58273 0.00014 0.00000 0.00010 -0.00005 -1.58278 D19 2.14615 0.00229 0.00000 0.05726 0.05723 2.20338 D20 -1.18961 -0.00246 0.00000 -0.05211 -0.05185 -1.24146 D21 0.44343 -0.00058 0.00000 -0.00533 -0.00548 0.43795 D22 1.78150 0.00276 0.00000 0.06138 0.06109 1.84258 D23 -1.55426 -0.00199 0.00000 -0.04799 -0.04799 -1.60226 D24 0.07878 -0.00012 0.00000 -0.00121 -0.00162 0.07716 D25 -2.43236 -0.00022 0.00000 -0.00080 -0.00079 -2.43315 D26 2.43257 0.00022 0.00000 0.00079 0.00078 2.43335 D27 -3.14038 0.00000 0.00000 -0.00012 -0.00012 -3.14050 D28 -1.72444 -0.00043 0.00000 -0.00158 -0.00156 -1.72600 D29 3.14050 0.00001 0.00000 0.00001 0.00002 3.14051 D30 -2.43246 -0.00021 0.00000 -0.00090 -0.00089 -2.43334 D31 3.14074 0.00000 0.00000 0.00019 0.00018 3.14092 D32 1.72249 0.00044 0.00000 0.00178 0.00176 1.72425 D33 2.43273 0.00021 0.00000 0.00087 0.00085 2.43358 D34 -2.50353 -0.00005 0.00000 0.00361 0.00368 -2.49985 D35 -1.47824 0.00023 0.00000 0.00667 0.00673 -1.47151 D36 -2.02818 0.00071 0.00000 0.01472 0.01486 -2.01332 D37 1.60106 0.00052 0.00000 0.01257 0.01287 1.61393 D38 2.62635 0.00079 0.00000 0.01563 0.01591 2.64226 D39 2.07641 0.00127 0.00000 0.02368 0.02405 2.10046 D40 2.06253 -0.00017 0.00000 -0.00383 -0.00361 2.05892 D41 3.08782 0.00011 0.00000 -0.00077 -0.00056 3.08726 D42 2.53788 0.00059 0.00000 0.00729 0.00757 2.54545 D43 2.52528 0.00004 0.00000 -0.00326 -0.00300 2.52228 D44 -2.73261 0.00031 0.00000 -0.00020 0.00005 -2.73257 D45 3.00063 0.00079 0.00000 0.00785 0.00818 3.00881 D46 -2.62662 -0.00080 0.00000 -0.01570 -0.01598 -2.64260 D47 -1.60105 -0.00052 0.00000 -0.01268 -0.01298 -1.61403 D48 -2.07448 -0.00127 0.00000 -0.02380 -0.02416 -2.09865 D49 1.47781 -0.00023 0.00000 -0.00666 -0.00672 1.47109 D50 2.50337 0.00005 0.00000 -0.00365 -0.00372 2.49965 D51 2.02994 -0.00070 0.00000 -0.01477 -0.01491 2.01504 D52 -3.08995 -0.00010 0.00000 0.00095 0.00075 -3.08920 D53 -2.06439 0.00017 0.00000 0.00397 0.00375 -2.06064 D54 -2.53782 -0.00058 0.00000 -0.00715 -0.00743 -2.54525 D55 2.73036 -0.00031 0.00000 0.00039 0.00015 2.73051 D56 -2.52726 -0.00003 0.00000 0.00341 0.00315 -2.52412 D57 -3.00070 -0.00078 0.00000 -0.00771 -0.00803 -3.00873 D58 2.53783 0.00059 0.00000 0.00728 0.00757 2.54540 D59 3.00059 0.00080 0.00000 0.00782 0.00816 3.00875 D60 -2.02828 0.00071 0.00000 0.01465 0.01479 -2.01349 D61 2.07627 0.00127 0.00000 0.02369 0.02405 2.10032 D62 2.06255 -0.00016 0.00000 -0.00382 -0.00360 2.05896 D63 2.52531 0.00005 0.00000 -0.00328 -0.00301 2.52231 D64 -2.50356 -0.00004 0.00000 0.00354 0.00363 -2.49994 D65 1.60100 0.00052 0.00000 0.01258 0.01288 1.61388 D66 3.08778 0.00011 0.00000 -0.00077 -0.00056 3.08722 D67 -2.73264 0.00031 0.00000 -0.00023 0.00003 -2.73262 D68 -1.47833 0.00023 0.00000 0.00660 0.00666 -1.47168 D69 2.62622 0.00079 0.00000 0.01564 0.01592 2.64214 D70 -2.00206 -0.00071 0.00000 -0.01881 -0.01848 -2.02054 D71 -0.96371 0.00061 0.00000 0.02352 0.02311 -0.94060 D72 -2.53788 -0.00058 0.00000 -0.00712 -0.00741 -2.54528 D73 -3.00070 -0.00079 0.00000 -0.00768 -0.00801 -3.00871 D74 -2.07448 -0.00127 0.00000 -0.02377 -0.02413 -2.09861 D75 2.03001 -0.00071 0.00000 -0.01469 -0.01483 2.01518 D76 -3.08993 -0.00010 0.00000 0.00095 0.00075 -3.08917 D77 2.73044 -0.00031 0.00000 0.00040 0.00015 2.73058 D78 -2.62653 -0.00079 0.00000 -0.01569 -0.01597 -2.64250 D79 1.47796 -0.00023 0.00000 -0.00661 -0.00667 1.47129 D80 -2.06454 0.00017 0.00000 0.00400 0.00378 -2.06077 D81 -2.52737 -0.00004 0.00000 0.00345 0.00317 -2.52419 D82 -1.60115 -0.00052 0.00000 -0.01265 -0.01294 -1.61409 D83 2.50334 0.00004 0.00000 -0.00357 -0.00365 2.49969 D84 2.00057 0.00071 0.00000 0.01888 0.01855 2.01912 D85 0.96534 -0.00062 0.00000 -0.02369 -0.02328 0.94206 D86 -0.44621 0.00058 0.00000 0.00558 0.00574 -0.44047 D87 1.18952 0.00246 0.00000 0.05226 0.05198 1.24150 D88 -2.14715 -0.00230 0.00000 -0.05712 -0.05709 -2.20424 D89 -0.08215 0.00012 0.00000 0.00155 0.00196 -0.08019 D90 1.55358 0.00200 0.00000 0.04823 0.04820 1.60178 D91 -1.78309 -0.00276 0.00000 -0.06116 -0.06087 -1.84396 D92 1.58053 -0.00015 0.00000 -0.00007 0.00010 1.58062 D93 -3.06693 0.00174 0.00000 0.04661 0.04634 -3.02060 D94 -0.12041 -0.00302 0.00000 -0.06278 -0.06274 -0.18315 D95 -1.42261 0.00346 0.00000 0.06698 0.06672 -1.35588 D96 0.21312 0.00534 0.00000 0.11366 0.11297 0.32608 D97 -3.12355 0.00058 0.00000 0.00428 0.00389 -3.11966 D98 0.44359 -0.00057 0.00000 -0.00535 -0.00551 0.43808 D99 2.14618 0.00230 0.00000 0.05716 0.05712 2.20330 D100 -1.19044 -0.00247 0.00000 -0.05232 -0.05204 -1.24248 D101 0.07900 -0.00011 0.00000 -0.00123 -0.00165 0.07735 D102 1.78159 0.00276 0.00000 0.06128 0.06098 1.84257 D103 -1.55503 -0.00200 0.00000 -0.04820 -0.04818 -1.60321 D104 1.42073 -0.00345 0.00000 -0.06684 -0.06658 1.35415 D105 3.12332 -0.00058 0.00000 -0.00433 -0.00395 3.11937 D106 -0.21330 -0.00534 0.00000 -0.11381 -0.11311 -0.32642 D107 -1.58240 0.00015 0.00000 0.00022 0.00005 -1.58235 D108 0.12019 0.00302 0.00000 0.06273 0.06268 0.18287 D109 3.06675 -0.00174 0.00000 -0.04675 -0.04648 3.02027 Item Value Threshold Converged? Maximum Force 0.007284 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.083146 0.001800 NO RMS Displacement 0.013088 0.001200 NO Predicted change in Energy=-9.767978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885245 2.837642 0.390131 2 6 0 -2.090444 2.184322 0.252007 3 1 0 -0.885159 3.912602 0.420693 4 1 0 -2.144345 1.116420 0.327628 5 1 0 -3.015625 2.719615 0.344307 6 6 0 0.319800 2.184006 0.252270 7 1 0 1.245091 2.719074 0.344504 8 1 0 0.373424 1.116146 0.328166 9 6 0 -0.885514 1.484523 -2.013981 10 6 0 -2.089962 2.139269 -1.876260 11 1 0 -0.886607 0.409553 -2.044155 12 1 0 -2.142687 3.207206 -1.952896 13 1 0 -3.015727 1.604997 -1.968708 14 6 0 0.320141 2.136926 -1.875785 15 1 0 1.244888 1.600821 -1.967599 16 1 0 0.375021 3.204700 -1.952700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377828 0.000000 3 H 1.075395 2.113792 0.000000 4 H 2.133505 1.071932 3.068036 0.000000 5 H 2.134139 1.072855 2.442936 1.824731 0.000000 6 C 1.377817 2.410244 2.113845 2.686527 3.379409 7 H 2.134121 3.379395 2.443006 3.749275 4.260716 8 H 2.133456 2.686531 3.068022 2.517769 3.749270 9 C 2.758747 2.660127 3.438488 2.683894 3.409449 10 C 2.659999 2.128744 3.142014 2.430288 2.474787 11 H 3.438222 3.141877 4.283320 2.776134 3.946373 12 H 2.684681 2.431177 2.777208 3.093894 2.505375 13 H 3.409177 2.474538 3.946339 2.504230 2.567569 14 C 2.660514 3.215691 3.143180 3.459791 4.049157 15 H 3.409705 4.048650 3.947831 4.121846 4.974794 16 H 2.685491 3.461275 2.778879 3.988485 4.124079 6 7 8 9 10 6 C 0.000000 7 H 1.072832 0.000000 8 H 1.071895 1.824678 0.000000 9 C 2.660442 3.409699 2.684452 0.000000 10 C 3.215524 4.048524 3.460426 1.377808 0.000000 11 H 3.142876 3.947622 2.777564 1.075394 2.113805 12 H 3.460280 4.122300 3.988307 2.133507 1.071980 13 H 4.048917 4.974604 4.123221 2.134096 1.072862 14 C 2.128576 2.474694 2.429451 1.377800 2.410105 15 H 2.474614 2.568329 2.502978 2.134078 3.379274 16 H 2.430383 2.503997 3.092639 2.133475 2.686471 11 12 13 14 15 11 H 0.000000 12 H 3.068050 0.000000 13 H 2.442935 1.824697 0.000000 14 C 2.113861 2.686442 3.379289 0.000000 15 H 2.443000 3.749180 4.260616 1.072844 0.000000 16 H 3.068048 2.517709 3.749196 1.071946 1.824642 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340399 -0.001519 0.325662 2 6 0 -1.032066 1.203748 -0.266512 3 1 0 -1.660964 -0.001442 1.352167 4 1 0 -0.815697 1.257337 -1.315012 5 1 0 -1.267105 2.128901 0.223250 6 6 0 -1.029084 -1.206494 -0.265522 7 1 0 -1.261580 -2.131812 0.225092 8 1 0 -0.812851 -1.260430 -1.313994 9 6 0 1.340336 0.001884 -0.325746 10 6 0 1.028855 1.206262 0.266544 11 1 0 1.660529 0.002813 -1.352366 12 1 0 0.813315 1.259300 1.315291 13 1 0 1.261341 2.132053 -0.223245 14 6 0 1.032182 -1.203840 0.265526 15 1 0 1.266974 -2.128559 -0.225150 16 1 0 0.817095 -1.258406 1.314254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5459769 4.0245908 2.4872901 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 231.8717853855 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) = -231.609187001 A.U. after 11 cycles Convg = 0.1796D-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 -0.000004460 -0.000498602 0.030848331 2 6 0.002117864 0.005993596 -0.019607288 3 1 0.000004015 -0.000001032 0.000601532 4 1 -0.001008562 0.000807011 0.007257627 5 1 -0.000573473 -0.001008451 0.005108734 6 6 -0.002111538 0.005928003 -0.019605769 7 1 0.000585815 -0.000999520 0.005114208 8 1 0.001007420 0.000782991 0.007295424 9 6 0.000001581 0.000500662 -0.030813603 10 6 0.002038855 -0.005964239 0.019509620 11 1 0.000004796 0.000000322 -0.000591397 12 1 -0.000997354 -0.000835795 -0.007187504 13 1 -0.000569570 0.001006348 -0.005112717 14 6 -0.002076058 -0.005892588 0.019511335 15 1 0.000584874 0.000997001 -0.005107803 16 1 0.000995794 -0.000815709 -0.007220729 ------------------------------------------------------------------- Cartesian Forces: Max 0.030848331 RMS 0.009033981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004688527 RMS 0.001116381 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 --- -0.02565 0.00290 0.00545 0.00638 0.00800 Eigenvalues --- 0.00805 0.00960 0.00992 0.01117 0.01196 Eigenvalues --- 0.01228 0.01232 0.01250 0.01254 0.01332 Eigenvalues --- 0.01518 0.01622 0.01969 0.02034 0.02571 Eigenvalues --- 0.03209 0.03492 0.03624 0.04662 0.05819 Eigenvalues --- 0.06203 0.06354 0.07434 0.18534 0.23320 Eigenvalues --- 0.23400 0.26576 0.26679 0.28222 0.28683 Eigenvalues --- 0.29428 0.31783 0.32013 0.32213 0.33795 Eigenvalues --- 0.39063 0.39121 Eigenvectors required to have negative eigenvalues: R21 R12 R24 R17 R22 1 -0.30054 0.30052 -0.17623 0.17620 -0.17601 R14 R16 R26 R13 R23 1 0.17582 0.14576 -0.14540 0.14320 -0.14283 RFO step: Lambda0=1.960289969D-10 Lambda=-1.12635567D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.01272708 RMS(Int)= 0.00065782 Iteration 2 RMS(Cart)= 0.00034397 RMS(Int)= 0.00054413 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00054413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60372 -0.00073 0.00000 0.00587 0.00634 2.61006 R2 2.03220 0.00002 0.00000 0.00007 0.00007 2.03227 R3 2.60370 -0.00072 0.00000 0.00589 0.00636 2.61006 R4 5.21328 0.00469 0.00000 0.11186 0.11185 5.32513 R5 5.02667 0.00133 0.00000 0.02608 0.02571 5.05238 R6 5.07331 0.00229 0.00000 0.06732 0.06788 5.14119 R7 5.02764 0.00132 0.00000 0.02589 0.02553 5.05317 R8 5.07484 0.00230 0.00000 0.06737 0.06793 5.14278 R9 2.02566 0.00005 0.00000 0.00101 0.00110 2.02676 R10 2.02740 -0.00012 0.00000 0.00192 0.00219 2.02959 R11 5.02691 0.00132 0.00000 0.02578 0.02541 5.05232 R12 4.02274 -0.00139 0.00000 -0.06754 -0.06771 3.95503 R13 4.59426 -0.00059 0.00000 -0.02114 -0.02131 4.57294 R14 4.67620 0.00075 0.00000 0.00527 0.00486 4.68106 R15 5.07182 0.00228 0.00000 0.06727 0.06784 5.13967 R16 4.59258 -0.00060 0.00000 -0.02099 -0.02114 4.57144 R17 4.67667 0.00075 0.00000 0.00514 0.00472 4.68139 R18 2.02736 -0.00011 0.00000 0.00195 0.00222 2.02958 R19 2.02559 0.00006 0.00000 0.00104 0.00113 2.02672 R20 5.02751 0.00132 0.00000 0.02579 0.02542 5.05293 R21 4.02243 -0.00139 0.00000 -0.06739 -0.06757 3.95485 R22 4.67634 0.00075 0.00000 0.00520 0.00479 4.68113 R23 4.59276 -0.00058 0.00000 -0.02055 -0.02073 4.57203 R24 4.67649 0.00075 0.00000 0.00524 0.00482 4.68132 R25 5.07288 0.00229 0.00000 0.06753 0.06810 5.14098 R26 4.59100 -0.00058 0.00000 -0.02039 -0.02055 4.57045 R27 2.60368 -0.00073 0.00000 0.00590 0.00638 2.61006 R28 2.03220 0.00002 0.00000 0.00009 0.00009 2.03229 R29 2.60367 -0.00072 0.00000 0.00592 0.00639 2.61006 R30 2.02575 0.00006 0.00000 0.00099 0.00106 2.02681 R31 2.02742 -0.00012 0.00000 0.00191 0.00218 2.02960 R32 2.02738 -0.00011 0.00000 0.00194 0.00221 2.02959 R33 2.02569 0.00007 0.00000 0.00102 0.00109 2.02678 A1 2.06791 0.00009 0.00000 0.00025 0.00034 2.06825 A2 2.12946 -0.00061 0.00000 -0.01184 -0.01383 2.11562 A3 1.75792 -0.00153 0.00000 -0.03547 -0.03561 1.72231 A4 1.96909 -0.00177 0.00000 -0.04595 -0.04613 1.92296 A5 2.06801 0.00009 0.00000 0.00024 0.00033 2.06834 A6 2.11186 0.00008 0.00000 0.00831 0.00815 2.12001 A7 1.86157 0.00053 0.00000 0.01750 0.01738 1.87895 A8 1.45779 0.00067 0.00000 0.02130 0.02132 1.47911 A9 1.86235 0.00052 0.00000 0.01738 0.01726 1.87961 A10 1.45869 0.00066 0.00000 0.02115 0.02118 1.47987 A11 1.75820 -0.00153 0.00000 -0.03549 -0.03563 1.72257 A12 1.96885 -0.00177 0.00000 -0.04586 -0.04605 1.92280 A13 0.80505 -0.00074 0.00000 -0.01638 -0.01651 0.78854 A14 0.80492 -0.00074 0.00000 -0.01636 -0.01649 0.78843 A15 0.94022 -0.00072 0.00000 -0.00625 -0.00655 0.93367 A16 1.05309 -0.00078 0.00000 -0.01190 -0.01217 1.04093 A17 1.05315 -0.00079 0.00000 -0.01190 -0.01217 1.04098 A18 0.97594 -0.00081 0.00000 -0.01562 -0.01583 0.96011 A19 2.10516 -0.00008 0.00000 -0.01059 -0.01246 2.09270 A20 2.10494 -0.00025 0.00000 -0.00657 -0.00871 2.09623 A21 2.12709 0.00127 0.00000 0.03705 0.03703 2.16412 A22 2.03492 -0.00056 0.00000 -0.01195 -0.01355 2.02136 A23 2.07379 0.00041 0.00000 0.02405 0.02407 2.09786 A24 1.38093 0.00046 0.00000 0.02368 0.02392 1.40485 A25 2.20825 0.00077 0.00000 0.03326 0.03312 2.24137 A26 1.41979 0.00111 0.00000 0.03599 0.03619 1.45598 A27 1.44200 0.00099 0.00000 0.03149 0.03175 1.47375 A28 0.86040 -0.00027 0.00000 -0.00278 -0.00317 0.85723 A29 0.85439 -0.00044 0.00000 -0.00335 -0.00369 0.85070 A30 0.76203 -0.00017 0.00000 -0.00112 -0.00144 0.76059 A31 2.10496 -0.00025 0.00000 -0.00664 -0.00878 2.09618 A32 2.10515 -0.00008 0.00000 -0.01056 -0.01244 2.09271 A33 2.12764 0.00127 0.00000 0.03693 0.03691 2.16455 A34 2.03491 -0.00056 0.00000 -0.01193 -0.01354 2.02137 A35 2.20820 0.00078 0.00000 0.03324 0.03310 2.24129 A36 1.44269 0.00099 0.00000 0.03141 0.03167 1.47436 A37 1.41916 0.00111 0.00000 0.03604 0.03624 1.45540 A38 1.37967 0.00046 0.00000 0.02395 0.02419 1.40386 A39 2.07315 0.00042 0.00000 0.02425 0.02427 2.09742 A40 0.85431 -0.00044 0.00000 -0.00336 -0.00369 0.85062 A41 0.86043 -0.00027 0.00000 -0.00281 -0.00320 0.85723 A42 0.76212 -0.00017 0.00000 -0.00114 -0.00146 0.76065 A43 0.80516 -0.00074 0.00000 -0.01634 -0.01647 0.78869 A44 0.80506 -0.00074 0.00000 -0.01634 -0.01647 0.78859 A45 2.11150 0.00008 0.00000 0.00824 0.00809 2.11959 A46 0.94027 -0.00072 0.00000 -0.00625 -0.00655 0.93372 A47 1.05332 -0.00079 0.00000 -0.01187 -0.01214 1.04118 A48 1.86127 0.00053 0.00000 0.01745 0.01734 1.87861 A49 1.75825 -0.00153 0.00000 -0.03544 -0.03559 1.72266 A50 1.05337 -0.00079 0.00000 -0.01187 -0.01214 1.04123 A51 0.97632 -0.00082 0.00000 -0.01557 -0.01579 0.96053 A52 1.45746 0.00066 0.00000 0.02122 0.02124 1.47870 A53 1.96911 -0.00178 0.00000 -0.04579 -0.04598 1.92313 A54 1.75784 -0.00152 0.00000 -0.03536 -0.03551 1.72234 A55 1.86208 0.00052 0.00000 0.01731 0.01720 1.87928 A56 1.96922 -0.00177 0.00000 -0.04581 -0.04600 1.92322 A57 1.45834 0.00066 0.00000 0.02108 0.02110 1.47945 A58 2.06796 0.00009 0.00000 0.00020 0.00029 2.06825 A59 2.12930 -0.00062 0.00000 -0.01174 -0.01373 2.11556 A60 2.06807 0.00009 0.00000 0.00019 0.00028 2.06834 A61 0.86055 -0.00027 0.00000 -0.00278 -0.00318 0.85737 A62 0.85440 -0.00044 0.00000 -0.00339 -0.00373 0.85067 A63 2.20802 0.00078 0.00000 0.03328 0.03314 2.24116 A64 0.76214 -0.00017 0.00000 -0.00114 -0.00146 0.76068 A65 2.07489 0.00041 0.00000 0.02398 0.02399 2.09888 A66 1.41946 0.00112 0.00000 0.03601 0.03621 1.45567 A67 2.12716 0.00127 0.00000 0.03691 0.03689 2.16405 A68 1.38180 0.00046 0.00000 0.02365 0.02389 1.40569 A69 1.44178 0.00099 0.00000 0.03155 0.03181 1.47360 A70 2.10513 -0.00008 0.00000 -0.01077 -0.01263 2.09250 A71 2.10489 -0.00025 0.00000 -0.00652 -0.00866 2.09623 A72 2.03477 -0.00056 0.00000 -0.01186 -0.01345 2.02132 A73 0.85430 -0.00044 0.00000 -0.00339 -0.00373 0.85058 A74 0.86054 -0.00027 0.00000 -0.00280 -0.00319 0.85735 A75 2.20809 0.00077 0.00000 0.03319 0.03305 2.24114 A76 0.76226 -0.00017 0.00000 -0.00118 -0.00150 0.76076 A77 2.12756 0.00127 0.00000 0.03686 0.03684 2.16440 A78 1.44261 0.00099 0.00000 0.03139 0.03166 1.47427 A79 1.38057 0.00046 0.00000 0.02393 0.02416 1.40473 A80 1.41899 0.00111 0.00000 0.03598 0.03617 1.45516 A81 2.07431 0.00042 0.00000 0.02418 0.02418 2.09849 A82 2.10489 -0.00025 0.00000 -0.00659 -0.00873 2.09617 A83 2.10513 -0.00008 0.00000 -0.01074 -0.01261 2.09252 A84 2.03475 -0.00056 0.00000 -0.01184 -0.01344 2.02132 D1 -3.02127 0.00137 0.00000 0.05272 0.05234 -2.96893 D2 -0.18292 -0.00214 0.00000 -0.06203 -0.06187 -0.24479 D3 1.58115 -0.00003 0.00000 0.00342 0.00365 1.58480 D4 0.32508 0.00379 0.00000 0.11714 0.11634 0.44142 D5 -3.11975 0.00027 0.00000 0.00239 0.00212 -3.11763 D6 -1.35568 0.00238 0.00000 0.06784 0.06765 -1.28803 D7 1.24046 0.00174 0.00000 0.05582 0.05545 1.29591 D8 -2.20438 -0.00177 0.00000 -0.05892 -0.05876 -2.26314 D9 -0.44030 0.00034 0.00000 0.00653 0.00676 -0.43354 D10 1.60078 0.00155 0.00000 0.05333 0.05310 1.65388 D11 -1.84405 -0.00197 0.00000 -0.06142 -0.06112 -1.90517 D12 -0.07998 0.00014 0.00000 0.00404 0.00441 -0.07557 D13 3.11946 -0.00028 0.00000 -0.00244 -0.00217 3.11729 D14 -0.32538 -0.00379 0.00000 -0.11727 -0.11647 -0.44185 D15 1.35404 -0.00238 0.00000 -0.06770 -0.06750 1.28654 D16 0.18264 0.00214 0.00000 0.06198 0.06183 0.24447 D17 3.02099 -0.00138 0.00000 -0.05285 -0.05247 2.96852 D18 -1.58278 0.00004 0.00000 -0.00328 -0.00350 -1.58629 D19 2.20338 0.00177 0.00000 0.05902 0.05885 2.26223 D20 -1.24146 -0.00174 0.00000 -0.05581 -0.05545 -1.29691 D21 0.43795 -0.00033 0.00000 -0.00624 -0.00648 0.43147 D22 1.84258 0.00197 0.00000 0.06161 0.06130 1.90388 D23 -1.60226 -0.00155 0.00000 -0.05322 -0.05300 -1.65526 D24 0.07716 -0.00013 0.00000 -0.00366 -0.00403 0.07312 D25 -2.43315 -0.00005 0.00000 0.00088 0.00092 -2.43223 D26 2.43335 0.00005 0.00000 -0.00091 -0.00095 2.43241 D27 -3.14050 0.00000 0.00000 -0.00016 -0.00016 -3.14066 D28 -1.72600 -0.00009 0.00000 0.00190 0.00198 -1.72401 D29 3.14051 0.00000 0.00000 0.00011 0.00011 3.14063 D30 -2.43334 -0.00005 0.00000 0.00086 0.00090 -2.43244 D31 3.14092 0.00000 0.00000 0.00015 0.00014 3.14107 D32 1.72425 0.00010 0.00000 -0.00164 -0.00173 1.72252 D33 2.43358 0.00005 0.00000 -0.00090 -0.00094 2.43263 D34 -2.49985 0.00009 0.00000 0.00734 0.00747 -2.49238 D35 -1.47151 0.00019 0.00000 0.00875 0.00880 -1.46271 D36 -2.01332 0.00057 0.00000 0.01556 0.01568 -1.99763 D37 1.61393 0.00050 0.00000 0.01693 0.01728 1.63120 D38 2.64226 0.00061 0.00000 0.01834 0.01861 2.66087 D39 2.10046 0.00099 0.00000 0.02514 0.02549 2.12595 D40 2.05892 -0.00007 0.00000 -0.00112 -0.00085 2.05807 D41 3.08726 0.00004 0.00000 0.00029 0.00048 3.08773 D42 2.54545 0.00042 0.00000 0.00710 0.00736 2.55282 D43 2.52228 0.00001 0.00000 -0.00112 -0.00085 2.52143 D44 -2.73257 0.00012 0.00000 0.00028 0.00047 -2.73209 D45 3.00881 0.00050 0.00000 0.00709 0.00736 3.01617 D46 -2.64260 -0.00061 0.00000 -0.01837 -0.01864 -2.66124 D47 -1.61403 -0.00051 0.00000 -0.01702 -0.01737 -1.63140 D48 -2.09865 -0.00099 0.00000 -0.02533 -0.02567 -2.12432 D49 1.47109 -0.00019 0.00000 -0.00873 -0.00878 1.46231 D50 2.49965 -0.00009 0.00000 -0.00738 -0.00751 2.49214 D51 2.01504 -0.00057 0.00000 -0.01568 -0.01581 1.99922 D52 -3.08920 -0.00003 0.00000 -0.00004 -0.00022 -3.08942 D53 -2.06064 0.00007 0.00000 0.00131 0.00105 -2.05959 D54 -2.54525 -0.00042 0.00000 -0.00699 -0.00726 -2.55251 D55 2.73051 -0.00011 0.00000 -0.00002 -0.00021 2.73029 D56 -2.52412 -0.00001 0.00000 0.00133 0.00106 -2.52306 D57 -3.00873 -0.00049 0.00000 -0.00698 -0.00725 -3.01598 D58 2.54540 0.00042 0.00000 0.00712 0.00739 2.55280 D59 3.00875 0.00050 0.00000 0.00712 0.00739 3.01614 D60 -2.01349 0.00058 0.00000 0.01554 0.01567 -1.99782 D61 2.10032 0.00099 0.00000 0.02518 0.02553 2.12585 D62 2.05896 -0.00006 0.00000 -0.00112 -0.00085 2.05811 D63 2.52231 0.00001 0.00000 -0.00113 -0.00085 2.52146 D64 -2.49994 0.00009 0.00000 0.00730 0.00743 -2.49251 D65 1.61388 0.00051 0.00000 0.01693 0.01728 1.63116 D66 3.08722 0.00004 0.00000 0.00030 0.00048 3.08770 D67 -2.73262 0.00012 0.00000 0.00029 0.00048 -2.73213 D68 -1.47168 0.00019 0.00000 0.00872 0.00876 -1.46291 D69 2.64214 0.00061 0.00000 0.01835 0.01862 2.66076 D70 -2.02054 -0.00046 0.00000 -0.01409 -0.01377 -2.03432 D71 -0.94060 0.00051 0.00000 0.02178 0.02139 -0.91921 D72 -2.54528 -0.00042 0.00000 -0.00699 -0.00726 -2.55254 D73 -3.00871 -0.00049 0.00000 -0.00699 -0.00727 -3.01598 D74 -2.09861 -0.00099 0.00000 -0.02533 -0.02567 -2.12428 D75 2.01518 -0.00057 0.00000 -0.01567 -0.01579 1.99938 D76 -3.08917 -0.00003 0.00000 -0.00004 -0.00023 -3.08940 D77 2.73058 -0.00011 0.00000 -0.00005 -0.00024 2.73035 D78 -2.64250 -0.00061 0.00000 -0.01838 -0.01864 -2.66114 D79 1.47129 -0.00019 0.00000 -0.00872 -0.00876 1.46252 D80 -2.06077 0.00007 0.00000 0.00135 0.00108 -2.05968 D81 -2.52419 -0.00001 0.00000 0.00135 0.00108 -2.52312 D82 -1.61409 -0.00051 0.00000 -0.01698 -0.01733 -1.63142 D83 2.49969 -0.00009 0.00000 -0.00732 -0.00745 2.49224 D84 2.01912 0.00046 0.00000 0.01422 0.01390 2.03302 D85 0.94206 -0.00051 0.00000 -0.02200 -0.02162 0.92044 D86 -0.44047 0.00034 0.00000 0.00656 0.00680 -0.43366 D87 1.24150 0.00175 0.00000 0.05564 0.05526 1.29675 D88 -2.20424 -0.00177 0.00000 -0.05889 -0.05873 -2.26298 D89 -0.08019 0.00014 0.00000 0.00409 0.00446 -0.07572 D90 1.60178 0.00155 0.00000 0.05316 0.05292 1.65470 D91 -1.84396 -0.00197 0.00000 -0.06137 -0.06107 -1.90503 D92 1.58062 -0.00004 0.00000 0.00344 0.00368 1.58430 D93 -3.02060 0.00137 0.00000 0.05252 0.05213 -2.96847 D94 -0.18315 -0.00214 0.00000 -0.06201 -0.06186 -0.24501 D95 -1.35588 0.00238 0.00000 0.06778 0.06759 -1.28829 D96 0.32608 0.00379 0.00000 0.11685 0.11605 0.44213 D97 -3.11966 0.00027 0.00000 0.00232 0.00205 -3.11760 D98 0.43808 -0.00033 0.00000 -0.00627 -0.00650 0.43158 D99 2.20330 0.00177 0.00000 0.05894 0.05878 2.26208 D100 -1.24248 -0.00175 0.00000 -0.05567 -0.05529 -1.29777 D101 0.07735 -0.00013 0.00000 -0.00370 -0.00408 0.07327 D102 1.84257 0.00197 0.00000 0.06151 0.06120 1.90377 D103 -1.60321 -0.00155 0.00000 -0.05310 -0.05287 -1.65607 D104 1.35415 -0.00238 0.00000 -0.06759 -0.06739 1.28675 D105 3.11937 -0.00027 0.00000 -0.00237 -0.00211 3.11725 D106 -0.32642 -0.00379 0.00000 -0.11699 -0.11618 -0.44259 D107 -1.58235 0.00004 0.00000 -0.00325 -0.00348 -1.58583 D108 0.18287 0.00214 0.00000 0.06196 0.06180 0.24467 D109 3.02027 -0.00138 0.00000 -0.05265 -0.05226 2.96801 Item Value Threshold Converged? Maximum Force 0.004689 0.000450 NO RMS Force 0.001116 0.000300 NO Maximum Displacement 0.081986 0.001800 NO RMS Displacement 0.012811 0.001200 NO Predicted change in Energy=-6.608679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885208 2.846023 0.419382 2 6 0 -2.088714 2.194262 0.233786 3 1 0 -0.885049 3.920527 0.464078 4 1 0 -2.142241 1.128737 0.343686 5 1 0 -3.013869 2.724667 0.361319 6 6 0 0.318089 2.193787 0.234105 7 1 0 1.243383 2.723949 0.361592 8 1 0 0.371259 1.128306 0.344398 9 6 0 -0.885507 1.476171 -2.043194 10 6 0 -2.088334 2.129333 -1.858118 11 1 0 -0.886518 0.401642 -2.087437 12 1 0 -2.140550 3.194856 -1.968946 13 1 0 -3.014048 1.599938 -1.985810 14 6 0 0.318429 2.127157 -1.857653 15 1 0 1.243193 1.595952 -1.984688 16 1 0 0.372731 3.192517 -1.968875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381183 0.000000 3 H 1.075433 2.117035 0.000000 4 H 2.129538 1.072514 3.064167 0.000000 5 H 2.132908 1.074014 2.443873 1.818526 0.000000 6 C 1.381182 2.406803 2.117088 2.683200 3.376383 7 H 2.132871 3.376355 2.443875 3.742655 4.257252 8 H 2.129527 2.683275 3.064169 2.513500 3.742692 9 C 2.817938 2.673574 3.501612 2.719796 3.445337 10 C 2.673605 2.092911 3.169995 2.419099 2.477285 11 H 3.501306 3.169674 4.346583 2.831231 3.989796 12 H 2.720603 2.419898 2.832400 3.101148 2.532568 13 H 3.445234 2.477109 3.989953 2.531528 2.602697 14 C 2.674022 3.189507 3.170957 3.449294 4.047847 15 H 3.445623 4.047370 3.991180 4.135309 4.990022 16 H 2.721440 3.450643 2.833949 3.991517 4.137360 6 7 8 9 10 6 C 0.000000 7 H 1.074008 0.000000 8 H 1.072493 1.818508 0.000000 9 C 2.673894 3.445594 2.720491 0.000000 10 C 3.189424 4.047347 3.450033 1.381183 0.000000 11 H 3.170555 3.990906 2.832643 1.075440 2.117041 12 H 3.449708 4.135718 3.991413 2.129442 1.072543 13 H 4.047693 4.989931 4.136739 2.132908 1.074016 14 C 2.092819 2.477246 2.418579 1.381184 2.406764 15 H 2.477149 2.603345 2.530534 2.132870 3.376327 16 H 2.419414 2.531534 3.100355 2.129443 2.683182 11 12 13 14 15 11 H 0.000000 12 H 3.064096 0.000000 13 H 2.443895 1.818529 0.000000 14 C 2.117097 2.683086 3.376357 0.000000 15 H 2.443891 3.742521 4.257243 1.074014 0.000000 16 H 3.064106 2.513283 3.742575 1.072525 1.818509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374807 -0.000440 0.308608 2 6 0 -1.012969 1.202904 -0.264720 3 1 0 -1.721629 -0.000174 1.326582 4 1 0 -0.816993 1.255918 -1.317844 5 1 0 -1.285753 2.128205 0.207416 6 6 0 -1.012048 -1.203899 -0.263890 7 1 0 -1.283878 -2.129047 0.209083 8 1 0 -0.816413 -1.257582 -1.317022 9 6 0 1.374688 0.000755 -0.308689 10 6 0 1.011860 1.203745 0.264754 11 1 0 1.721082 0.001342 -1.326816 12 1 0 0.816726 1.256475 1.318078 13 1 0 1.283670 2.129313 -0.207426 14 6 0 1.013122 -1.203018 0.263910 15 1 0 1.285654 -2.127929 -0.209135 16 1 0 0.818460 -1.256807 1.317250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5741561 4.0031732 2.4767834 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 231.6943545885 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) = -231.615707746 A.U. after 11 cycles Convg = 0.1726D-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 -0.000003322 -0.001083651 0.016870691 2 6 0.000795087 0.003858804 -0.012278947 3 1 0.000003834 -0.000005615 0.000663438 4 1 -0.001015484 0.000587454 0.004501008 5 1 -0.000355003 -0.000924047 0.002847126 6 6 -0.000788619 0.003818462 -0.012276629 7 1 0.000360205 -0.000925787 0.002851009 8 1 0.001012505 0.000574758 0.004521680 9 6 0.000001847 0.001058386 -0.016855654 10 6 0.000781452 -0.003834011 0.012202354 11 1 0.000004372 0.000006256 -0.000656525 12 1 -0.001022495 -0.000597148 -0.004437793 13 1 -0.000351343 0.000922208 -0.002849535 14 6 -0.000801082 -0.003791665 0.012200266 15 1 0.000359032 0.000923753 -0.002847993 16 1 0.001019015 -0.000588157 -0.004454497 ------------------------------------------------------------------- Cartesian Forces: Max 0.016870691 RMS 0.005311804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002405747 RMS 0.000651654 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 --- -0.02552 0.00289 0.00544 0.00658 0.00796 Eigenvalues --- 0.00802 0.00958 0.00993 0.01114 0.01194 Eigenvalues --- 0.01220 0.01226 0.01242 0.01250 0.01395 Eigenvalues --- 0.01512 0.01606 0.01956 0.02025 0.02554 Eigenvalues --- 0.03178 0.03469 0.03593 0.04670 0.05747 Eigenvalues --- 0.06095 0.06269 0.07261 0.18398 0.23248 Eigenvalues --- 0.23348 0.26536 0.26637 0.27940 0.28612 Eigenvalues --- 0.29305 0.31684 0.31873 0.32095 0.33717 Eigenvalues --- 0.39061 0.39115 Eigenvectors required to have negative eigenvalues: R21 R12 R24 R17 R22 1 -0.30329 0.30326 -0.17725 0.17723 -0.17706 R14 R16 R26 R13 R23 1 0.17688 0.14648 -0.14613 0.14380 -0.14343 RFO step: Lambda0=8.913439951D-11 Lambda=-5.27450099D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.923 Iteration 1 RMS(Cart)= 0.01246440 RMS(Int)= 0.00068144 Iteration 2 RMS(Cart)= 0.00034741 RMS(Int)= 0.00056306 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00056306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61006 0.00006 0.00000 0.00896 0.00945 2.61951 R2 2.03227 0.00002 0.00000 0.00034 0.00034 2.03262 R3 2.61006 0.00006 0.00000 0.00898 0.00947 2.61952 R4 5.32513 0.00241 0.00000 0.09320 0.09320 5.41833 R5 5.05238 0.00071 0.00000 0.01360 0.01315 5.06553 R6 5.14119 0.00150 0.00000 0.06913 0.06960 5.21079 R7 5.05317 0.00071 0.00000 0.01338 0.01293 5.06610 R8 5.14278 0.00150 0.00000 0.06899 0.06946 5.21224 R9 2.02676 0.00007 0.00000 0.00201 0.00221 2.02897 R10 2.02959 -0.00002 0.00000 0.00223 0.00253 2.03212 R11 5.05232 0.00070 0.00000 0.01343 0.01297 5.06529 R12 3.95503 -0.00110 0.00000 -0.08161 -0.08178 3.87325 R13 4.57294 -0.00038 0.00000 -0.02756 -0.02769 4.54525 R14 4.68106 0.00019 0.00000 -0.00968 -0.01002 4.67104 R15 5.13967 0.00150 0.00000 0.06976 0.07025 5.20992 R16 4.57144 -0.00038 0.00000 -0.02671 -0.02683 4.54461 R17 4.68139 0.00019 0.00000 -0.00993 -0.01027 4.67112 R18 2.02958 -0.00001 0.00000 0.00225 0.00255 2.03213 R19 2.02672 0.00007 0.00000 0.00203 0.00224 2.02896 R20 5.05293 0.00070 0.00000 0.01336 0.01290 5.06583 R21 3.95485 -0.00110 0.00000 -0.08144 -0.08162 3.87323 R22 4.68113 0.00019 0.00000 -0.00973 -0.01007 4.67107 R23 4.57203 -0.00037 0.00000 -0.02697 -0.02710 4.54493 R24 4.68132 0.00019 0.00000 -0.00984 -0.01018 4.67113 R25 5.14098 0.00150 0.00000 0.06982 0.07030 5.21129 R26 4.57045 -0.00037 0.00000 -0.02608 -0.02620 4.54425 R27 2.61006 0.00006 0.00000 0.00898 0.00948 2.61954 R28 2.03229 0.00002 0.00000 0.00034 0.00034 2.03263 R29 2.61006 0.00007 0.00000 0.00899 0.00949 2.61955 R30 2.02681 0.00008 0.00000 0.00198 0.00217 2.02898 R31 2.02960 -0.00002 0.00000 0.00223 0.00253 2.03213 R32 2.02959 -0.00002 0.00000 0.00225 0.00254 2.03213 R33 2.02678 0.00008 0.00000 0.00201 0.00219 2.02897 A1 2.06825 -0.00003 0.00000 -0.00170 -0.00149 2.06677 A2 2.11562 -0.00026 0.00000 -0.01073 -0.01280 2.10282 A3 1.72231 -0.00072 0.00000 -0.03199 -0.03213 1.69017 A4 1.92296 -0.00091 0.00000 -0.04202 -0.04221 1.88075 A5 2.06834 -0.00003 0.00000 -0.00173 -0.00152 2.06682 A6 2.12001 0.00008 0.00000 0.01035 0.01013 2.13014 A7 1.87895 0.00030 0.00000 0.01906 0.01888 1.89783 A8 1.47911 0.00039 0.00000 0.02261 0.02259 1.50170 A9 1.87961 0.00030 0.00000 0.01887 0.01869 1.89830 A10 1.47987 0.00038 0.00000 0.02240 0.02238 1.50225 A11 1.72257 -0.00072 0.00000 -0.03203 -0.03218 1.69039 A12 1.92280 -0.00091 0.00000 -0.04194 -0.04212 1.88068 A13 0.78854 -0.00035 0.00000 -0.01405 -0.01421 0.77433 A14 0.78843 -0.00035 0.00000 -0.01402 -0.01419 0.77424 A15 0.93367 -0.00019 0.00000 -0.00224 -0.00257 0.93110 A16 1.04093 -0.00026 0.00000 -0.00691 -0.00723 1.03370 A17 1.04098 -0.00026 0.00000 -0.00692 -0.00724 1.03375 A18 0.96011 -0.00029 0.00000 -0.00936 -0.00960 0.95050 A19 2.09270 -0.00022 0.00000 -0.01259 -0.01455 2.07815 A20 2.09623 -0.00010 0.00000 -0.00930 -0.01136 2.08487 A21 2.16412 0.00073 0.00000 0.03777 0.03769 2.20181 A22 2.02136 -0.00043 0.00000 -0.01930 -0.02113 2.00024 A23 2.09786 0.00036 0.00000 0.02800 0.02798 2.12584 A24 1.40485 0.00038 0.00000 0.02451 0.02479 1.42964 A25 2.24137 0.00056 0.00000 0.03381 0.03372 2.27509 A26 1.45598 0.00067 0.00000 0.03263 0.03287 1.48884 A27 1.47375 0.00054 0.00000 0.03133 0.03155 1.50530 A28 0.85723 -0.00009 0.00000 -0.00063 -0.00101 0.85622 A29 0.85070 -0.00011 0.00000 -0.00090 -0.00123 0.84948 A30 0.76059 -0.00008 0.00000 -0.00089 -0.00128 0.75932 A31 2.09618 -0.00010 0.00000 -0.00934 -0.01140 2.08478 A32 2.09271 -0.00022 0.00000 -0.01257 -0.01454 2.07817 A33 2.16455 0.00073 0.00000 0.03761 0.03753 2.20209 A34 2.02137 -0.00043 0.00000 -0.01930 -0.02113 2.00024 A35 2.24129 0.00056 0.00000 0.03379 0.03370 2.27499 A36 1.47436 0.00054 0.00000 0.03117 0.03141 1.50576 A37 1.45540 0.00067 0.00000 0.03273 0.03297 1.48836 A38 1.40386 0.00039 0.00000 0.02486 0.02514 1.42899 A39 2.09742 0.00037 0.00000 0.02821 0.02819 2.12562 A40 0.85062 -0.00011 0.00000 -0.00089 -0.00122 0.84940 A41 0.85723 -0.00009 0.00000 -0.00066 -0.00104 0.85618 A42 0.76065 -0.00008 0.00000 -0.00093 -0.00131 0.75934 A43 0.78869 -0.00035 0.00000 -0.01411 -0.01428 0.77441 A44 0.78859 -0.00035 0.00000 -0.01410 -0.01427 0.77432 A45 2.11959 0.00008 0.00000 0.01048 0.01025 2.12984 A46 0.93372 -0.00019 0.00000 -0.00226 -0.00259 0.93113 A47 1.04118 -0.00026 0.00000 -0.00703 -0.00735 1.03383 A48 1.87861 0.00030 0.00000 0.01917 0.01898 1.89759 A49 1.72266 -0.00072 0.00000 -0.03203 -0.03217 1.69049 A50 1.04123 -0.00026 0.00000 -0.00704 -0.00735 1.03388 A51 0.96053 -0.00028 0.00000 -0.00959 -0.00982 0.95071 A52 1.47870 0.00039 0.00000 0.02273 0.02271 1.50141 A53 1.92313 -0.00090 0.00000 -0.04204 -0.04222 1.88091 A54 1.72234 -0.00072 0.00000 -0.03193 -0.03207 1.69027 A55 1.87928 0.00030 0.00000 0.01897 0.01879 1.89806 A56 1.92322 -0.00090 0.00000 -0.04208 -0.04226 1.88096 A57 1.47945 0.00038 0.00000 0.02252 0.02251 1.50196 A58 2.06825 -0.00003 0.00000 -0.00173 -0.00151 2.06674 A59 2.11556 -0.00025 0.00000 -0.01065 -0.01271 2.10286 A60 2.06834 -0.00003 0.00000 -0.00176 -0.00155 2.06680 A61 0.85737 -0.00009 0.00000 -0.00074 -0.00112 0.85625 A62 0.85067 -0.00011 0.00000 -0.00090 -0.00123 0.84944 A63 2.24116 0.00057 0.00000 0.03392 0.03382 2.27499 A64 0.76068 -0.00009 0.00000 -0.00095 -0.00133 0.75935 A65 2.09888 0.00036 0.00000 0.02744 0.02742 2.12630 A66 1.45567 0.00067 0.00000 0.03280 0.03304 1.48871 A67 2.16405 0.00073 0.00000 0.03771 0.03762 2.20167 A68 1.40569 0.00038 0.00000 0.02406 0.02434 1.43003 A69 1.47360 0.00055 0.00000 0.03144 0.03167 1.50526 A70 2.09250 -0.00023 0.00000 -0.01252 -0.01446 2.07804 A71 2.09623 -0.00010 0.00000 -0.00931 -0.01137 2.08486 A72 2.02132 -0.00042 0.00000 -0.01925 -0.02105 2.00027 A73 0.85058 -0.00011 0.00000 -0.00088 -0.00122 0.84936 A74 0.85735 -0.00009 0.00000 -0.00075 -0.00113 0.85622 A75 2.24114 0.00056 0.00000 0.03384 0.03375 2.27489 A76 0.76076 -0.00009 0.00000 -0.00100 -0.00138 0.75938 A77 2.16440 0.00073 0.00000 0.03761 0.03752 2.20193 A78 1.47427 0.00054 0.00000 0.03123 0.03146 1.50573 A79 1.40473 0.00039 0.00000 0.02440 0.02467 1.42940 A80 1.45516 0.00067 0.00000 0.03283 0.03308 1.48823 A81 2.09849 0.00036 0.00000 0.02763 0.02760 2.12609 A82 2.09617 -0.00010 0.00000 -0.00935 -0.01140 2.08476 A83 2.09252 -0.00023 0.00000 -0.01251 -0.01445 2.07807 A84 2.02132 -0.00042 0.00000 -0.01925 -0.02105 2.00026 D1 -2.96893 0.00091 0.00000 0.05987 0.05942 -2.90951 D2 -0.24479 -0.00123 0.00000 -0.05695 -0.05668 -0.30148 D3 1.58480 0.00004 0.00000 0.00950 0.00976 1.59457 D4 0.44142 0.00224 0.00000 0.12029 0.11947 0.56089 D5 -3.11763 0.00010 0.00000 0.00347 0.00336 -3.11427 D6 -1.28803 0.00137 0.00000 0.06992 0.06981 -1.21822 D7 1.29591 0.00104 0.00000 0.05925 0.05885 1.35476 D8 -2.26314 -0.00110 0.00000 -0.05756 -0.05725 -2.32039 D9 -0.43354 0.00017 0.00000 0.00888 0.00920 -0.42435 D10 1.65388 0.00098 0.00000 0.05772 0.05735 1.71123 D11 -1.90517 -0.00116 0.00000 -0.05909 -0.05875 -1.96392 D12 -0.07557 0.00011 0.00000 0.00735 0.00769 -0.06788 D13 3.11729 -0.00010 0.00000 -0.00350 -0.00339 3.11391 D14 -0.44185 -0.00224 0.00000 -0.12036 -0.11953 -0.56137 D15 1.28654 -0.00137 0.00000 -0.06962 -0.06950 1.21703 D16 0.24447 0.00123 0.00000 0.05693 0.05666 0.30113 D17 2.96852 -0.00091 0.00000 -0.05993 -0.05949 2.90903 D18 -1.58629 -0.00004 0.00000 -0.00920 -0.00946 -1.59575 D19 2.26223 0.00110 0.00000 0.05773 0.05741 2.31964 D20 -1.29691 -0.00104 0.00000 -0.05914 -0.05873 -1.35564 D21 0.43147 -0.00017 0.00000 -0.00840 -0.00871 0.42276 D22 1.90388 0.00116 0.00000 0.05937 0.05902 1.96290 D23 -1.65526 -0.00098 0.00000 -0.05749 -0.05712 -1.71238 D24 0.07312 -0.00010 0.00000 -0.00676 -0.00710 0.06603 D25 -2.43223 0.00006 0.00000 0.00411 0.00419 -2.42804 D26 2.43241 -0.00006 0.00000 -0.00416 -0.00425 2.42815 D27 -3.14066 0.00000 0.00000 -0.00026 -0.00026 -3.14093 D28 -1.72401 0.00012 0.00000 0.00858 0.00876 -1.71525 D29 3.14063 0.00000 0.00000 0.00031 0.00031 3.14094 D30 -2.43244 0.00006 0.00000 0.00421 0.00430 -2.42814 D31 3.14107 0.00000 0.00000 0.00008 0.00008 3.14115 D32 1.72252 -0.00012 0.00000 -0.00819 -0.00837 1.71415 D33 2.43263 -0.00006 0.00000 -0.00429 -0.00438 2.42826 D34 -2.49238 0.00016 0.00000 0.01322 0.01342 -2.47895 D35 -1.46271 0.00014 0.00000 0.01269 0.01270 -1.45002 D36 -1.99763 0.00039 0.00000 0.01496 0.01506 -1.98257 D37 1.63120 0.00042 0.00000 0.02314 0.02352 1.65472 D38 2.66087 0.00040 0.00000 0.02260 0.02279 2.68366 D39 2.12595 0.00065 0.00000 0.02487 0.02516 2.15111 D40 2.05807 0.00003 0.00000 0.00319 0.00352 2.06159 D41 3.08773 0.00001 0.00000 0.00266 0.00280 3.09053 D42 2.55282 0.00026 0.00000 0.00492 0.00516 2.55798 D43 2.52143 0.00003 0.00000 0.00195 0.00224 2.52367 D44 -2.73209 0.00000 0.00000 0.00141 0.00151 -2.73058 D45 3.01617 0.00025 0.00000 0.00368 0.00387 3.02005 D46 -2.66124 -0.00040 0.00000 -0.02259 -0.02277 -2.68400 D47 -1.63140 -0.00043 0.00000 -0.02320 -0.02357 -1.65497 D48 -2.12432 -0.00065 0.00000 -0.02522 -0.02550 -2.14982 D49 1.46231 -0.00014 0.00000 -0.01263 -0.01264 1.44967 D50 2.49214 -0.00016 0.00000 -0.01324 -0.01344 2.47870 D51 1.99922 -0.00039 0.00000 -0.01527 -0.01537 1.98385 D52 -3.08942 -0.00001 0.00000 -0.00224 -0.00238 -3.09180 D53 -2.05959 -0.00003 0.00000 -0.00285 -0.00318 -2.06277 D54 -2.55251 -0.00026 0.00000 -0.00487 -0.00511 -2.55762 D55 2.73029 0.00000 0.00000 -0.00098 -0.00108 2.72922 D56 -2.52306 -0.00002 0.00000 -0.00159 -0.00188 -2.52493 D57 -3.01598 -0.00025 0.00000 -0.00361 -0.00381 -3.01978 D58 2.55280 0.00026 0.00000 0.00500 0.00524 2.55804 D59 3.01614 0.00025 0.00000 0.00378 0.00398 3.02012 D60 -1.99782 0.00039 0.00000 0.01508 0.01519 -1.98263 D61 2.12585 0.00065 0.00000 0.02497 0.02526 2.15111 D62 2.05811 0.00003 0.00000 0.00319 0.00352 2.06163 D63 2.52146 0.00002 0.00000 0.00197 0.00226 2.52371 D64 -2.49251 0.00016 0.00000 0.01327 0.01347 -2.47904 D65 1.63116 0.00042 0.00000 0.02316 0.02354 1.65470 D66 3.08770 0.00001 0.00000 0.00268 0.00282 3.09052 D67 -2.73213 0.00000 0.00000 0.00146 0.00155 -2.73058 D68 -1.46291 0.00014 0.00000 0.01275 0.01276 -1.45015 D69 2.66076 0.00040 0.00000 0.02265 0.02283 2.68359 D70 -2.03432 -0.00017 0.00000 -0.00616 -0.00587 -2.04019 D71 -0.91921 0.00028 0.00000 0.01758 0.01724 -0.90196 D72 -2.55254 -0.00026 0.00000 -0.00492 -0.00516 -2.55770 D73 -3.01598 -0.00025 0.00000 -0.00370 -0.00389 -3.01987 D74 -2.12428 -0.00065 0.00000 -0.02529 -0.02557 -2.14984 D75 1.99938 -0.00039 0.00000 -0.01538 -0.01549 1.98390 D76 -3.08940 -0.00001 0.00000 -0.00226 -0.00240 -3.09180 D77 2.73035 0.00000 0.00000 -0.00104 -0.00113 2.72921 D78 -2.66114 -0.00040 0.00000 -0.02262 -0.02280 -2.68394 D79 1.46252 -0.00014 0.00000 -0.01272 -0.01272 1.44980 D80 -2.05968 -0.00003 0.00000 -0.00281 -0.00314 -2.06282 D81 -2.52312 -0.00002 0.00000 -0.00159 -0.00187 -2.52499 D82 -1.63142 -0.00042 0.00000 -0.02317 -0.02354 -1.65496 D83 2.49224 -0.00016 0.00000 -0.01327 -0.01347 2.47878 D84 2.03302 0.00017 0.00000 0.00643 0.00614 2.03916 D85 0.92044 -0.00028 0.00000 -0.01791 -0.01758 0.90287 D86 -0.43366 0.00018 0.00000 0.00891 0.00923 -0.42443 D87 1.29675 0.00104 0.00000 0.05870 0.05829 1.35505 D88 -2.26298 -0.00109 0.00000 -0.05762 -0.05730 -2.32028 D89 -0.07572 0.00011 0.00000 0.00742 0.00777 -0.06796 D90 1.65470 0.00097 0.00000 0.05721 0.05683 1.71152 D91 -1.90503 -0.00116 0.00000 -0.05911 -0.05877 -1.96380 D92 1.58430 0.00004 0.00000 0.00968 0.00995 1.59425 D93 -2.96847 0.00090 0.00000 0.05947 0.05901 -2.90945 D94 -0.24501 -0.00123 0.00000 -0.05686 -0.05658 -0.30159 D95 -1.28829 0.00137 0.00000 0.06992 0.06982 -1.21847 D96 0.44213 0.00223 0.00000 0.11971 0.11888 0.56100 D97 -3.11760 0.00010 0.00000 0.00339 0.00328 -3.11432 D98 0.43158 -0.00017 0.00000 -0.00842 -0.00873 0.42285 D99 2.26208 0.00110 0.00000 0.05776 0.05744 2.31952 D100 -1.29777 -0.00104 0.00000 -0.05859 -0.05818 -1.35595 D101 0.07327 -0.00011 0.00000 -0.00682 -0.00716 0.06611 D102 1.90377 0.00116 0.00000 0.05935 0.05900 1.96278 D103 -1.65607 -0.00097 0.00000 -0.05699 -0.05661 -1.71269 D104 1.28675 -0.00137 0.00000 -0.06959 -0.06947 1.21728 D105 3.11725 -0.00010 0.00000 -0.00341 -0.00331 3.11395 D106 -0.44259 -0.00223 0.00000 -0.11975 -0.11892 -0.56152 D107 -1.58583 -0.00004 0.00000 -0.00935 -0.00961 -1.59544 D108 0.24467 0.00123 0.00000 0.05683 0.05656 0.30123 D109 2.96801 -0.00090 0.00000 -0.05951 -0.05906 2.90895 Item Value Threshold Converged? Maximum Force 0.002406 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.081320 0.001800 NO RMS Displacement 0.012535 0.001200 NO Predicted change in Energy=-3.305317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885159 2.850623 0.444984 2 6 0 -2.088694 2.203624 0.211736 3 1 0 -0.884883 3.924453 0.506909 4 1 0 -2.147476 1.141854 0.360023 5 1 0 -3.012202 2.730154 0.373857 6 6 0 0.318076 2.202912 0.212118 7 1 0 1.241790 2.729085 0.374241 8 1 0 0.376331 1.141180 0.360851 9 6 0 -0.885479 1.471600 -2.068868 10 6 0 -2.088404 2.119969 -1.836192 11 1 0 -0.886364 0.397744 -2.130470 12 1 0 -2.145905 3.181756 -1.984893 13 1 0 -3.012421 1.594405 -1.998561 14 6 0 0.318413 2.118032 -1.835752 15 1 0 1.241585 1.590781 -1.997482 16 1 0 0.377839 3.179650 -1.984879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386185 0.000000 3 H 1.075614 2.120741 0.000000 4 H 2.126160 1.073685 3.059179 0.000000 5 H 2.131639 1.075353 2.443264 1.808491 0.000000 6 C 1.386192 2.406770 2.120781 2.688246 3.375632 7 H 2.131593 3.375595 2.443203 3.742544 4.253992 8 H 2.126177 2.688377 3.059183 2.523807 3.742614 9 C 2.867256 2.680436 3.556840 2.756970 3.474740 10 C 2.680564 2.049636 3.192922 2.404903 2.471851 11 H 3.556625 3.192605 4.403799 2.889058 4.028769 12 H 2.757432 2.405243 2.889784 3.108027 2.553060 13 H 3.474801 2.471807 4.029010 2.552616 2.630265 14 C 2.680864 3.161281 3.193609 3.443103 4.043521 15 H 3.475037 4.043139 4.029871 4.152722 5.001612 16 H 2.758199 3.444057 2.891057 4.003548 4.154283 6 7 8 9 10 6 C 0.000000 7 H 1.075356 0.000000 8 H 1.073681 1.808492 0.000000 9 C 2.680719 3.474957 2.757694 0.000000 10 C 3.161265 4.043171 3.443827 1.386200 0.000000 11 H 3.193278 4.029612 2.890290 1.075622 2.120746 12 H 3.443282 4.152939 4.003516 2.126113 1.073690 13 H 4.043462 5.001600 4.154019 2.131644 1.075355 14 C 2.049628 2.471857 2.404716 1.386208 2.406818 15 H 2.471822 2.630742 2.551968 2.131596 3.375631 16 H 2.405075 2.552424 3.107702 2.126137 2.688380 11 12 13 14 15 11 H 0.000000 12 H 3.059144 0.000000 13 H 2.443260 1.808513 0.000000 14 C 2.120787 2.688236 3.375670 0.000000 15 H 2.443192 3.742519 4.254007 1.075359 0.000000 16 H 3.059151 2.523745 3.742600 1.073686 1.808513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403989 0.000020 0.290257 2 6 0 -0.991229 1.203270 -0.260496 3 1 0 -1.778320 0.000296 1.298633 4 1 0 -0.821398 1.261456 -1.319066 5 1 0 -1.300801 2.127017 0.194742 6 6 0 -0.991204 -1.203500 -0.259903 7 1 0 -1.300533 -2.126976 0.196057 8 1 0 -0.821802 -1.262352 -1.318501 9 6 0 1.403874 0.000218 -0.290315 10 6 0 0.991078 1.203429 0.260530 11 1 0 1.777903 0.000550 -1.298812 12 1 0 0.821628 1.261527 1.319171 13 1 0 1.300463 2.127207 -0.194775 14 6 0 0.991406 -1.203389 0.259935 15 1 0 1.300815 -2.126800 -0.196107 16 1 0 0.822424 -1.262218 1.318607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5947824 4.0039685 2.4704652 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 231.6326395254 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) = -231.618923164 A.U. after 11 cycles Convg = 0.1731D-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 0.000000944 -0.000984119 0.004331427 2 6 -0.000048859 0.001280641 -0.004077274 3 1 0.000002338 -0.000018031 0.000454663 4 1 -0.000645191 0.000336242 0.001457016 5 1 -0.000121830 -0.000406402 0.000577290 6 6 0.000050408 0.001267021 -0.004074361 7 1 0.000123419 -0.000413699 0.000580130 8 1 0.000640688 0.000332553 0.001458826 9 6 0.000003303 0.000980205 -0.004342341 10 6 -0.000021294 -0.001284044 0.004056702 11 1 0.000002637 0.000021600 -0.000455132 12 1 -0.000651734 -0.000333113 -0.001433464 13 1 -0.000120330 0.000408254 -0.000575707 14 6 0.000016090 -0.001271322 0.004053241 15 1 0.000122946 0.000415740 -0.000577753 16 1 0.000646464 -0.000331528 -0.001433263 ------------------------------------------------------------------- Cartesian Forces: Max 0.004342341 RMS 0.001614595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000691831 RMS 0.000209937 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 --- -0.02535 0.00289 0.00542 0.00668 0.00788 Eigenvalues --- 0.00797 0.00955 0.00977 0.01108 0.01190 Eigenvalues --- 0.01209 0.01218 0.01231 0.01246 0.01486 Eigenvalues --- 0.01504 0.01586 0.01940 0.02014 0.02542 Eigenvalues --- 0.03141 0.03443 0.03555 0.04659 0.05655 Eigenvalues --- 0.05963 0.06162 0.07051 0.18229 0.23150 Eigenvalues --- 0.23278 0.26484 0.26570 0.27591 0.28517 Eigenvalues --- 0.29138 0.31560 0.31699 0.31943 0.33620 Eigenvalues --- 0.39059 0.39108 Eigenvectors required to have negative eigenvalues: R21 R12 R24 R17 R22 1 -0.30620 0.30617 -0.17821 0.17819 -0.17803 R14 R16 R26 R13 R23 1 0.17785 0.14749 -0.14714 0.14463 -0.14426 RFO step: Lambda0=2.052108483D-13 Lambda=-7.42086406D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00655844 RMS(Int)= 0.00014035 Iteration 2 RMS(Cart)= 0.00006964 RMS(Int)= 0.00011400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61951 0.00028 0.00000 0.00561 0.00576 2.62527 R2 2.03262 0.00001 0.00000 0.00041 0.00041 2.03303 R3 2.61952 0.00028 0.00000 0.00561 0.00576 2.62529 R4 5.41833 0.00047 0.00000 0.02746 0.02744 5.44577 R5 5.06553 0.00017 0.00000 -0.00346 -0.00359 5.06194 R6 5.21079 0.00055 0.00000 0.03258 0.03259 5.24339 R7 5.06610 0.00017 0.00000 -0.00375 -0.00387 5.06223 R8 5.21224 0.00055 0.00000 0.03193 0.03195 5.24419 R9 2.02897 -0.00001 0.00000 0.00129 0.00137 2.03034 R10 2.03212 0.00002 0.00000 0.00087 0.00091 2.03303 R11 5.06529 0.00016 0.00000 -0.00324 -0.00337 5.06192 R12 3.87325 -0.00049 0.00000 -0.04882 -0.04883 3.82442 R13 4.54525 -0.00017 0.00000 -0.02113 -0.02114 4.52411 R14 4.67104 -0.00013 0.00000 -0.02031 -0.02031 4.65073 R15 5.20992 0.00056 0.00000 0.03346 0.03347 5.24339 R16 4.54461 -0.00017 0.00000 -0.02043 -0.02044 4.52416 R17 4.67112 -0.00014 0.00000 -0.02048 -0.02048 4.65064 R18 2.03213 0.00002 0.00000 0.00087 0.00091 2.03304 R19 2.02896 -0.00001 0.00000 0.00131 0.00139 2.03035 R20 5.06583 0.00016 0.00000 -0.00348 -0.00361 5.06222 R21 3.87323 -0.00049 0.00000 -0.04873 -0.04874 3.82450 R22 4.67107 -0.00014 0.00000 -0.02032 -0.02032 4.65075 R23 4.54493 -0.00017 0.00000 -0.02083 -0.02084 4.52409 R24 4.67113 -0.00014 0.00000 -0.02046 -0.02046 4.65067 R25 5.21129 0.00056 0.00000 0.03289 0.03291 5.24420 R26 4.54425 -0.00016 0.00000 -0.02009 -0.02010 4.52415 R27 2.61954 0.00028 0.00000 0.00561 0.00576 2.62530 R28 2.03263 0.00000 0.00000 0.00040 0.00040 2.03303 R29 2.61955 0.00028 0.00000 0.00561 0.00576 2.62532 R30 2.02898 -0.00001 0.00000 0.00128 0.00136 2.03034 R31 2.03213 0.00002 0.00000 0.00087 0.00091 2.03303 R32 2.03213 0.00002 0.00000 0.00087 0.00091 2.03305 R33 2.02897 -0.00001 0.00000 0.00130 0.00137 2.03035 A1 2.06677 -0.00007 0.00000 -0.00265 -0.00253 2.06424 A2 2.10282 0.00004 0.00000 -0.00169 -0.00220 2.10062 A3 1.69017 -0.00009 0.00000 -0.01159 -0.01161 1.67857 A4 1.88075 -0.00017 0.00000 -0.01526 -0.01528 1.86547 A5 2.06682 -0.00007 0.00000 -0.00269 -0.00257 2.06425 A6 2.13014 0.00003 0.00000 0.00724 0.00717 2.13731 A7 1.89783 0.00008 0.00000 0.01108 0.01100 1.90882 A8 1.50170 0.00012 0.00000 0.01255 0.01251 1.51422 A9 1.89830 0.00008 0.00000 0.01082 0.01074 1.90903 A10 1.50225 0.00012 0.00000 0.01225 0.01222 1.51447 A11 1.69039 -0.00009 0.00000 -0.01169 -0.01171 1.67868 A12 1.88068 -0.00017 0.00000 -0.01521 -0.01524 1.86545 A13 0.77433 -0.00006 0.00000 -0.00432 -0.00435 0.76998 A14 0.77424 -0.00006 0.00000 -0.00427 -0.00430 0.76994 A15 0.93110 0.00009 0.00000 0.00237 0.00231 0.93341 A16 1.03370 0.00005 0.00000 0.00184 0.00177 1.03547 A17 1.03375 0.00005 0.00000 0.00181 0.00173 1.03548 A18 0.95050 0.00006 0.00000 0.00281 0.00275 0.95325 A19 2.07815 -0.00012 0.00000 -0.00438 -0.00478 2.07337 A20 2.08487 0.00005 0.00000 -0.00566 -0.00597 2.07891 A21 2.20181 0.00021 0.00000 0.01875 0.01869 2.22051 A22 2.00024 -0.00022 0.00000 -0.01312 -0.01351 1.98673 A23 2.12584 0.00016 0.00000 0.01411 0.01400 2.13985 A24 1.42964 0.00016 0.00000 0.00805 0.00809 1.43773 A25 2.27509 0.00020 0.00000 0.01346 0.01345 2.28854 A26 1.48884 0.00017 0.00000 0.00811 0.00817 1.49702 A27 1.50530 0.00010 0.00000 0.01317 0.01317 1.51847 A28 0.85622 0.00001 0.00000 0.00215 0.00210 0.85832 A29 0.84948 0.00007 0.00000 0.00170 0.00166 0.85114 A30 0.75932 -0.00003 0.00000 0.00064 0.00055 0.75987 A31 2.08478 0.00005 0.00000 -0.00565 -0.00596 2.07883 A32 2.07817 -0.00012 0.00000 -0.00436 -0.00475 2.07342 A33 2.20209 0.00021 0.00000 0.01858 0.01853 2.22061 A34 2.00024 -0.00022 0.00000 -0.01311 -0.01350 1.98674 A35 2.27499 0.00020 0.00000 0.01347 0.01346 2.28845 A36 1.50576 0.00010 0.00000 0.01293 0.01294 1.51870 A37 1.48836 0.00017 0.00000 0.00830 0.00836 1.49672 A38 1.42899 0.00016 0.00000 0.00839 0.00843 1.43743 A39 2.12562 0.00016 0.00000 0.01424 0.01414 2.13976 A40 0.84940 0.00007 0.00000 0.00173 0.00169 0.85109 A41 0.85618 0.00001 0.00000 0.00217 0.00212 0.85830 A42 0.75934 -0.00003 0.00000 0.00062 0.00053 0.75987 A43 0.77441 -0.00006 0.00000 -0.00441 -0.00444 0.76996 A44 0.77432 -0.00006 0.00000 -0.00436 -0.00439 0.76993 A45 2.12984 0.00003 0.00000 0.00755 0.00748 2.13732 A46 0.93113 0.00009 0.00000 0.00233 0.00227 0.93340 A47 1.03383 0.00005 0.00000 0.00169 0.00161 1.03545 A48 1.89759 0.00008 0.00000 0.01133 0.01124 1.90883 A49 1.69049 -0.00009 0.00000 -0.01180 -0.01181 1.67868 A50 1.03388 0.00005 0.00000 0.00165 0.00158 1.03546 A51 0.95071 0.00006 0.00000 0.00256 0.00251 0.95321 A52 1.50141 0.00012 0.00000 0.01285 0.01282 1.51423 A53 1.88091 -0.00017 0.00000 -0.01545 -0.01547 1.86543 A54 1.69027 -0.00009 0.00000 -0.01168 -0.01170 1.67857 A55 1.89806 0.00008 0.00000 0.01106 0.01098 1.90904 A56 1.88096 -0.00017 0.00000 -0.01549 -0.01551 1.86545 A57 1.50196 0.00012 0.00000 0.01256 0.01252 1.51448 A58 2.06674 -0.00007 0.00000 -0.00262 -0.00250 2.06424 A59 2.10286 0.00005 0.00000 -0.00171 -0.00223 2.10063 A60 2.06680 -0.00008 0.00000 -0.00266 -0.00255 2.06425 A61 0.85625 0.00002 0.00000 0.00209 0.00204 0.85830 A62 0.84944 0.00007 0.00000 0.00174 0.00171 0.85115 A63 2.27499 0.00020 0.00000 0.01360 0.01359 2.28857 A64 0.75935 -0.00003 0.00000 0.00060 0.00051 0.75986 A65 2.12630 0.00016 0.00000 0.01361 0.01351 2.13981 A66 1.48871 0.00017 0.00000 0.00828 0.00835 1.49705 A67 2.20167 0.00021 0.00000 0.01889 0.01883 2.22050 A68 1.43003 0.00016 0.00000 0.00763 0.00768 1.43770 A69 1.50526 0.00010 0.00000 0.01325 0.01325 1.51851 A70 2.07804 -0.00013 0.00000 -0.00425 -0.00464 2.07340 A71 2.08486 0.00006 0.00000 -0.00570 -0.00601 2.07885 A72 2.00027 -0.00021 0.00000 -0.01313 -0.01351 1.98676 A73 0.84936 0.00007 0.00000 0.00178 0.00174 0.85110 A74 0.85622 0.00002 0.00000 0.00211 0.00206 0.85828 A75 2.27489 0.00020 0.00000 0.01360 0.01359 2.28848 A76 0.75938 -0.00003 0.00000 0.00058 0.00049 0.75987 A77 2.20193 0.00021 0.00000 0.01874 0.01868 2.22060 A78 1.50573 0.00010 0.00000 0.01300 0.01300 1.51873 A79 1.42940 0.00016 0.00000 0.00795 0.00800 1.43740 A80 1.48823 0.00017 0.00000 0.00846 0.00853 1.49676 A81 2.12609 0.00016 0.00000 0.01372 0.01362 2.13972 A82 2.08476 0.00006 0.00000 -0.00568 -0.00599 2.07877 A83 2.07807 -0.00013 0.00000 -0.00422 -0.00462 2.07346 A84 2.00026 -0.00021 0.00000 -0.01312 -0.01350 1.98677 D1 -2.90951 0.00034 0.00000 0.03401 0.03394 -2.87557 D2 -0.30148 -0.00031 0.00000 -0.01738 -0.01731 -0.31879 D3 1.59457 0.00006 0.00000 0.01271 0.01279 1.60735 D4 0.56089 0.00069 0.00000 0.05844 0.05834 0.61923 D5 -3.11427 0.00004 0.00000 0.00705 0.00709 -3.10717 D6 -1.21822 0.00042 0.00000 0.03714 0.03719 -1.18103 D7 1.35476 0.00033 0.00000 0.02967 0.02963 1.38439 D8 -2.32039 -0.00032 0.00000 -0.02172 -0.02162 -2.34201 D9 -0.42435 0.00006 0.00000 0.00837 0.00847 -0.41587 D10 1.71123 0.00032 0.00000 0.02908 0.02902 1.74025 D11 -1.96392 -0.00033 0.00000 -0.02231 -0.02224 -1.98616 D12 -0.06788 0.00005 0.00000 0.00778 0.00786 -0.06002 D13 3.11391 -0.00004 0.00000 -0.00695 -0.00699 3.10692 D14 -0.56137 -0.00069 0.00000 -0.05824 -0.05814 -0.61952 D15 1.21703 -0.00042 0.00000 -0.03656 -0.03661 1.18043 D16 0.30113 0.00031 0.00000 0.01747 0.01741 0.31853 D17 2.90903 -0.00034 0.00000 -0.03382 -0.03375 2.87528 D18 -1.59575 -0.00006 0.00000 -0.01214 -0.01221 -1.60796 D19 2.31964 0.00032 0.00000 0.02205 0.02195 2.34159 D20 -1.35564 -0.00033 0.00000 -0.02925 -0.02921 -1.38485 D21 0.42276 -0.00006 0.00000 -0.00757 -0.00767 0.41510 D22 1.96290 0.00033 0.00000 0.02277 0.02270 1.98560 D23 -1.71238 -0.00032 0.00000 -0.02852 -0.02846 -1.74084 D24 0.06603 -0.00005 0.00000 -0.00684 -0.00692 0.05911 D25 -2.42804 0.00010 0.00000 0.00599 0.00602 -2.42202 D26 2.42815 -0.00010 0.00000 -0.00609 -0.00611 2.42204 D27 -3.14093 0.00000 0.00000 -0.00037 -0.00037 -3.14130 D28 -1.71525 0.00020 0.00000 0.01248 0.01254 -1.70272 D29 3.14094 0.00000 0.00000 0.00040 0.00040 3.14134 D30 -2.42814 0.00010 0.00000 0.00612 0.00614 -2.42200 D31 3.14115 0.00000 0.00000 0.00015 0.00015 3.14130 D32 1.71415 -0.00020 0.00000 -0.01193 -0.01198 1.70217 D33 2.42826 -0.00010 0.00000 -0.00621 -0.00624 2.42202 D34 -2.47895 0.00015 0.00000 0.01269 0.01276 -2.46619 D35 -1.45002 0.00007 0.00000 0.01165 0.01163 -1.43838 D36 -1.98257 0.00014 0.00000 0.00378 0.00380 -1.97877 D37 1.65472 0.00025 0.00000 0.01731 0.01736 1.67209 D38 2.68366 0.00017 0.00000 0.01626 0.01623 2.69990 D39 2.15111 0.00024 0.00000 0.00839 0.00840 2.15951 D40 2.06159 0.00009 0.00000 0.00621 0.00630 2.06789 D41 3.09053 0.00001 0.00000 0.00517 0.00517 3.09570 D42 2.55798 0.00008 0.00000 -0.00270 -0.00266 2.55531 D43 2.52367 0.00003 0.00000 0.00404 0.00410 2.52777 D44 -2.73058 -0.00005 0.00000 0.00300 0.00297 -2.72761 D45 3.02005 0.00003 0.00000 -0.00487 -0.00486 3.01519 D46 -2.68400 -0.00017 0.00000 -0.01613 -0.01610 -2.70010 D47 -1.65497 -0.00025 0.00000 -0.01723 -0.01728 -1.67225 D48 -2.14982 -0.00024 0.00000 -0.00901 -0.00901 -2.15883 D49 1.44967 -0.00007 0.00000 -0.01151 -0.01149 1.43817 D50 2.47870 -0.00015 0.00000 -0.01261 -0.01268 2.46602 D51 1.98385 -0.00015 0.00000 -0.00439 -0.00441 1.97944 D52 -3.09180 -0.00001 0.00000 -0.00452 -0.00452 -3.09632 D53 -2.06277 -0.00009 0.00000 -0.00562 -0.00570 -2.06847 D54 -2.55762 -0.00008 0.00000 0.00260 0.00257 -2.55505 D55 2.72922 0.00005 0.00000 -0.00231 -0.00228 2.72693 D56 -2.52493 -0.00003 0.00000 -0.00341 -0.00347 -2.52840 D57 -3.01978 -0.00002 0.00000 0.00481 0.00480 -3.01499 D58 2.55804 0.00008 0.00000 -0.00269 -0.00265 2.55538 D59 3.02012 0.00002 0.00000 -0.00486 -0.00485 3.01527 D60 -1.98263 0.00014 0.00000 0.00392 0.00394 -1.97869 D61 2.15111 0.00024 0.00000 0.00846 0.00847 2.15958 D62 2.06163 0.00009 0.00000 0.00619 0.00627 2.06790 D63 2.52371 0.00003 0.00000 0.00402 0.00408 2.52779 D64 -2.47904 0.00015 0.00000 0.01280 0.01287 -2.46617 D65 1.65470 0.00025 0.00000 0.01735 0.01740 1.67210 D66 3.09052 0.00001 0.00000 0.00519 0.00519 3.09571 D67 -2.73058 -0.00005 0.00000 0.00302 0.00300 -2.72759 D68 -1.45015 0.00007 0.00000 0.01180 0.01179 -1.43836 D69 2.68359 0.00017 0.00000 0.01635 0.01632 2.69991 D70 -2.04019 0.00005 0.00000 0.00588 0.00591 -2.03428 D71 -0.90196 0.00003 0.00000 0.00226 0.00224 -0.89972 D72 -2.55770 -0.00008 0.00000 0.00261 0.00257 -2.55513 D73 -3.01987 -0.00002 0.00000 0.00481 0.00480 -3.01507 D74 -2.14984 -0.00024 0.00000 -0.00907 -0.00907 -2.15891 D75 1.98390 -0.00014 0.00000 -0.00452 -0.00454 1.97936 D76 -3.09180 -0.00001 0.00000 -0.00453 -0.00453 -3.09633 D77 2.72921 0.00005 0.00000 -0.00233 -0.00231 2.72691 D78 -2.68394 -0.00017 0.00000 -0.01621 -0.01617 -2.70012 D79 1.44980 -0.00007 0.00000 -0.01166 -0.01165 1.43815 D80 -2.06282 -0.00008 0.00000 -0.00558 -0.00566 -2.06848 D81 -2.52499 -0.00003 0.00000 -0.00338 -0.00344 -2.52843 D82 -1.65496 -0.00025 0.00000 -0.01726 -0.01730 -1.67226 D83 2.47878 -0.00015 0.00000 -0.01271 -0.01278 2.46600 D84 2.03916 -0.00005 0.00000 -0.00539 -0.00542 2.03374 D85 0.90287 -0.00003 0.00000 -0.00271 -0.00269 0.90017 D86 -0.42443 0.00006 0.00000 0.00843 0.00854 -0.41589 D87 1.35505 0.00033 0.00000 0.02935 0.02931 1.38436 D88 -2.32028 -0.00032 0.00000 -0.02185 -0.02175 -2.34203 D89 -0.06796 0.00005 0.00000 0.00784 0.00792 -0.06003 D90 1.71152 0.00032 0.00000 0.02876 0.02870 1.74022 D91 -1.96380 -0.00033 0.00000 -0.02243 -0.02236 -1.98617 D92 1.59425 0.00007 0.00000 0.01302 0.01309 1.60735 D93 -2.90945 0.00033 0.00000 0.03394 0.03387 -2.87558 D94 -0.30159 -0.00031 0.00000 -0.01726 -0.01719 -0.31879 D95 -1.21847 0.00042 0.00000 0.03736 0.03741 -1.18106 D96 0.56100 0.00069 0.00000 0.05828 0.05818 0.61919 D97 -3.11432 0.00004 0.00000 0.00708 0.00712 -3.10720 D98 0.42285 -0.00006 0.00000 -0.00762 -0.00773 0.41512 D99 2.31952 0.00032 0.00000 0.02218 0.02208 2.34160 D100 -1.35595 -0.00033 0.00000 -0.02891 -0.02887 -1.38482 D101 0.06611 -0.00005 0.00000 -0.00690 -0.00698 0.05913 D102 1.96278 0.00033 0.00000 0.02290 0.02283 1.98561 D103 -1.71269 -0.00032 0.00000 -0.02819 -0.02813 -1.74081 D104 1.21728 -0.00042 0.00000 -0.03677 -0.03682 1.18046 D105 3.11395 -0.00004 0.00000 -0.00697 -0.00701 3.10694 D106 -0.56152 -0.00069 0.00000 -0.05806 -0.05796 -0.61948 D107 -1.59544 -0.00007 0.00000 -0.01244 -0.01251 -1.60795 D108 0.30123 0.00031 0.00000 0.01737 0.01730 0.31853 D109 2.90895 -0.00033 0.00000 -0.03372 -0.03366 2.87530 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.040378 0.001800 NO RMS Displacement 0.006555 0.001200 NO Predicted change in Energy=-3.945370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885094 2.849189 0.453963 2 6 0 -2.090594 2.207675 0.198625 3 1 0 -0.884649 3.922484 0.527786 4 1 0 -2.158777 1.148539 0.365786 5 1 0 -3.011652 2.735482 0.373235 6 6 0 0.319949 2.206629 0.199049 7 1 0 1.241359 2.733793 0.373785 8 1 0 0.387286 1.147477 0.366474 9 6 0 -0.885415 1.473045 -2.078005 10 6 0 -2.090313 2.115895 -1.823090 11 1 0 -0.886128 0.399749 -2.151837 12 1 0 -2.157299 3.175106 -1.990239 13 1 0 -3.011861 1.589056 -1.998053 14 6 0 0.320261 2.114285 -1.822680 15 1 0 1.241118 1.586057 -1.997130 16 1 0 0.388856 3.173363 -1.990046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389233 0.000000 3 H 1.075831 2.122079 0.000000 4 H 2.126559 1.074412 3.056864 0.000000 5 H 2.131126 1.075833 2.440697 1.801621 0.000000 6 C 1.389241 2.410543 2.122094 2.700266 3.377808 7 H 2.131090 3.377779 2.440618 3.751536 4.253012 8 H 2.126600 2.700386 3.056878 2.546064 3.751611 9 C 2.881776 2.678652 3.576297 2.774684 3.481839 10 C 2.678665 2.023797 3.200626 2.394085 2.461015 11 H 3.576304 3.200626 4.426064 2.918690 4.043450 12 H 2.774680 2.394054 2.918674 3.107704 2.551312 13 H 3.481875 2.461060 4.043486 2.551381 2.633875 14 C 2.678818 3.147478 3.200950 3.444950 4.038511 15 H 3.481973 4.038323 4.043882 4.163422 5.002585 16 H 2.775107 3.445360 2.919328 4.017498 4.164167 6 7 8 9 10 6 C 0.000000 7 H 1.075840 0.000000 8 H 1.074415 1.801635 0.000000 9 C 2.678810 3.481943 2.775111 0.000000 10 C 3.147481 4.038328 3.445362 1.389250 0.000000 11 H 3.200953 4.043850 2.919344 1.075833 2.122096 12 H 3.444950 4.163441 4.017497 2.126593 1.074409 13 H 4.038516 5.002591 4.164155 2.131108 1.075835 14 C 2.023836 2.461029 2.394077 1.389257 2.410575 15 H 2.461070 2.634110 2.551079 2.131069 3.377788 16 H 2.394047 2.551016 3.107636 2.126637 2.700443 11 12 13 14 15 11 H 0.000000 12 H 3.056893 0.000000 13 H 2.440665 1.801635 0.000000 14 C 2.122111 2.700318 3.377819 0.000000 15 H 2.440581 3.751581 4.252980 1.075842 0.000000 16 H 3.056909 2.546155 3.751662 1.074412 1.801650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413499 0.000082 0.279611 2 6 0 -0.978597 1.205265 -0.257382 3 1 0 -1.803764 0.000222 1.282161 4 1 0 -0.822590 1.272834 -1.318257 5 1 0 -1.302525 2.126589 0.193895 6 6 0 -0.978728 -1.205278 -0.257114 7 1 0 -1.302613 -2.126422 0.194574 8 1 0 -0.822970 -1.273230 -1.318005 9 6 0 1.413496 0.000037 -0.279614 10 6 0 0.978637 1.205252 0.257388 11 1 0 1.803769 0.000164 -1.282162 12 1 0 0.822597 1.272852 1.318253 13 1 0 1.302642 2.126534 -0.193922 14 6 0 0.978688 -1.205323 0.257122 15 1 0 1.302589 -2.126446 -0.194605 16 1 0 0.822893 -1.273303 1.318003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5944474 4.0245239 2.4705423 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 231.7046344192 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) = -231.619314059 A.U. after 10 cycles Convg = 0.3360D-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 0.000007470 -0.000426661 -0.000185722 2 6 0.000028948 -0.000177026 -0.000167362 3 1 0.000000558 -0.000041568 0.000093710 4 1 -0.000087897 0.000164290 0.000056304 5 1 -0.000038148 0.000137430 -0.000132593 6 6 -0.000032016 -0.000169644 -0.000162796 7 1 0.000037721 0.000129339 -0.000130230 8 1 0.000082955 0.000166749 0.000052120 9 6 0.000007290 0.000450765 0.000185989 10 6 0.000044871 0.000159223 0.000167967 11 1 0.000000711 0.000044346 -0.000094156 12 1 -0.000086470 -0.000164065 -0.000060324 13 1 -0.000040426 -0.000132960 0.000136239 14 6 -0.000046122 0.000151292 0.000163273 15 1 0.000039736 -0.000124566 0.000133689 16 1 0.000080821 -0.000166943 -0.000056108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450765 RMS 0.000144067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123332 RMS 0.000033031 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 --- -0.02526 0.00289 0.00542 0.00671 0.00759 Eigenvalues --- 0.00794 0.00915 0.00954 0.01106 0.01188 Eigenvalues --- 0.01204 0.01214 0.01225 0.01243 0.01500 Eigenvalues --- 0.01577 0.01578 0.01932 0.02008 0.02552 Eigenvalues --- 0.03125 0.03431 0.03536 0.04636 0.05605 Eigenvalues --- 0.05895 0.06104 0.06945 0.18139 0.23096 Eigenvalues --- 0.23236 0.26452 0.26524 0.27409 0.28463 Eigenvalues --- 0.29046 0.31506 0.31615 0.31867 0.33567 Eigenvalues --- 0.39059 0.39105 Eigenvectors required to have negative eigenvalues: R12 R21 R17 R24 R22 1 -0.30752 0.30742 -0.17848 0.17844 0.17826 R14 R16 R26 R13 R23 1 -0.17813 -0.14823 0.14782 -0.14525 0.14482 RFO step: Lambda0=2.401230083D-10 Lambda=-1.28120521D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141651 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62527 0.00001 0.00000 0.00014 0.00015 2.62542 R2 2.03303 -0.00004 0.00000 0.00004 0.00004 2.03307 R3 2.62529 0.00000 0.00000 0.00013 0.00014 2.62542 R4 5.44577 -0.00012 0.00000 -0.00387 -0.00387 5.44190 R5 5.06194 -0.00005 0.00000 -0.00264 -0.00264 5.05930 R6 5.24339 0.00001 0.00000 0.00380 0.00380 5.24718 R7 5.06223 -0.00006 0.00000 -0.00281 -0.00281 5.05942 R8 5.24419 0.00001 0.00000 0.00331 0.00331 5.24750 R9 2.03034 -0.00011 0.00000 -0.00014 -0.00013 2.03021 R10 2.03303 0.00008 0.00000 0.00011 0.00011 2.03314 R11 5.06192 -0.00006 0.00000 -0.00265 -0.00265 5.05927 R12 3.82442 -0.00004 0.00000 -0.00500 -0.00500 3.81942 R13 4.52411 -0.00003 0.00000 -0.00222 -0.00222 4.52189 R14 4.65073 -0.00004 0.00000 -0.00579 -0.00579 4.64494 R15 5.24339 0.00002 0.00000 0.00370 0.00370 5.24709 R16 4.52416 -0.00003 0.00000 -0.00234 -0.00234 4.52182 R17 4.65064 -0.00004 0.00000 -0.00566 -0.00566 4.64499 R18 2.03304 0.00008 0.00000 0.00010 0.00010 2.03315 R19 2.03035 -0.00011 0.00000 -0.00014 -0.00014 2.03021 R20 5.06222 -0.00006 0.00000 -0.00282 -0.00282 5.05939 R21 3.82450 -0.00004 0.00000 -0.00502 -0.00502 3.81948 R22 4.65075 -0.00004 0.00000 -0.00579 -0.00579 4.64495 R23 4.52409 -0.00003 0.00000 -0.00220 -0.00220 4.52190 R24 4.65067 -0.00004 0.00000 -0.00566 -0.00566 4.64501 R25 5.24420 0.00001 0.00000 0.00321 0.00321 5.24741 R26 4.52415 -0.00003 0.00000 -0.00232 -0.00232 4.52183 R27 2.62530 0.00000 0.00000 0.00011 0.00011 2.62541 R28 2.03303 -0.00004 0.00000 0.00004 0.00004 2.03307 R29 2.62532 0.00000 0.00000 0.00010 0.00010 2.62542 R30 2.03034 -0.00011 0.00000 -0.00013 -0.00013 2.03021 R31 2.03303 0.00008 0.00000 0.00010 0.00010 2.03314 R32 2.03305 0.00007 0.00000 0.00010 0.00010 2.03314 R33 2.03035 -0.00011 0.00000 -0.00014 -0.00014 2.03021 A1 2.06424 -0.00002 0.00000 -0.00116 -0.00116 2.06307 A2 2.10062 0.00004 0.00000 0.00205 0.00205 2.10267 A3 1.67857 0.00003 0.00000 0.00065 0.00065 1.67922 A4 1.86547 0.00001 0.00000 0.00062 0.00062 1.86609 A5 2.06425 -0.00002 0.00000 -0.00117 -0.00117 2.06308 A6 2.13731 -0.00002 0.00000 0.00024 0.00024 2.13755 A7 1.90882 -0.00001 0.00000 0.00061 0.00061 1.90943 A8 1.51422 0.00001 0.00000 0.00077 0.00077 1.51498 A9 1.90903 -0.00001 0.00000 0.00048 0.00048 1.90951 A10 1.51447 0.00001 0.00000 0.00061 0.00061 1.51508 A11 1.67868 0.00003 0.00000 0.00059 0.00059 1.67927 A12 1.86545 0.00001 0.00000 0.00064 0.00064 1.86608 A13 0.76998 -0.00001 0.00000 0.00026 0.00026 0.77024 A14 0.76994 -0.00001 0.00000 0.00028 0.00028 0.77022 A15 0.93341 0.00002 0.00000 0.00118 0.00118 0.93459 A16 1.03547 0.00001 0.00000 0.00162 0.00162 1.03709 A17 1.03548 0.00001 0.00000 0.00161 0.00161 1.03709 A18 0.95325 0.00002 0.00000 0.00243 0.00243 0.95568 A19 2.07337 -0.00001 0.00000 0.00087 0.00087 2.07424 A20 2.07891 0.00002 0.00000 -0.00096 -0.00096 2.07794 A21 2.22051 0.00001 0.00000 0.00143 0.00142 2.22193 A22 1.98673 -0.00001 0.00000 -0.00066 -0.00066 1.98607 A23 2.13985 0.00001 0.00000 0.00102 0.00101 2.14086 A24 1.43773 0.00001 0.00000 -0.00118 -0.00117 1.43655 A25 2.28854 -0.00002 0.00000 -0.00059 -0.00059 2.28795 A26 1.49702 -0.00002 0.00000 -0.00281 -0.00281 1.49420 A27 1.51847 -0.00003 0.00000 0.00077 0.00077 1.51925 A28 0.85832 -0.00002 0.00000 0.00069 0.00070 0.85902 A29 0.85114 0.00003 0.00000 0.00054 0.00054 0.85168 A30 0.75987 0.00000 0.00000 0.00054 0.00054 0.76041 A31 2.07883 0.00002 0.00000 -0.00092 -0.00092 2.07790 A32 2.07342 -0.00001 0.00000 0.00085 0.00085 2.07427 A33 2.22061 0.00001 0.00000 0.00136 0.00136 2.22197 A34 1.98674 -0.00001 0.00000 -0.00065 -0.00065 1.98609 A35 2.28845 -0.00002 0.00000 -0.00054 -0.00055 2.28790 A36 1.51870 -0.00003 0.00000 0.00064 0.00064 1.51934 A37 1.49672 -0.00002 0.00000 -0.00265 -0.00265 1.49408 A38 1.43743 0.00001 0.00000 -0.00100 -0.00100 1.43642 A39 2.13976 0.00001 0.00000 0.00107 0.00106 2.14081 A40 0.85109 0.00003 0.00000 0.00056 0.00057 0.85165 A41 0.85830 -0.00002 0.00000 0.00070 0.00070 0.85901 A42 0.75987 0.00000 0.00000 0.00054 0.00054 0.76041 A43 0.76996 -0.00001 0.00000 0.00029 0.00029 0.77025 A44 0.76993 -0.00001 0.00000 0.00031 0.00031 0.77024 A45 2.13732 -0.00001 0.00000 0.00020 0.00020 2.13752 A46 0.93340 0.00003 0.00000 0.00119 0.00119 0.93459 A47 1.03545 0.00001 0.00000 0.00165 0.00165 1.03710 A48 1.90883 -0.00001 0.00000 0.00057 0.00057 1.90940 A49 1.67868 0.00003 0.00000 0.00060 0.00060 1.67928 A50 1.03546 0.00001 0.00000 0.00164 0.00164 1.03710 A51 0.95321 0.00002 0.00000 0.00248 0.00248 0.95570 A52 1.51423 0.00001 0.00000 0.00072 0.00072 1.51495 A53 1.86543 0.00002 0.00000 0.00067 0.00067 1.86611 A54 1.67857 0.00003 0.00000 0.00066 0.00067 1.67923 A55 1.90904 -0.00001 0.00000 0.00044 0.00044 1.90948 A56 1.86545 0.00001 0.00000 0.00066 0.00066 1.86611 A57 1.51448 0.00001 0.00000 0.00056 0.00056 1.51504 A58 2.06424 -0.00002 0.00000 -0.00118 -0.00118 2.06306 A59 2.10063 0.00005 0.00000 0.00207 0.00206 2.10269 A60 2.06425 -0.00002 0.00000 -0.00119 -0.00119 2.06306 A61 0.85830 -0.00001 0.00000 0.00072 0.00073 0.85902 A62 0.85115 0.00003 0.00000 0.00051 0.00051 0.85166 A63 2.28857 -0.00002 0.00000 -0.00066 -0.00066 2.28791 A64 0.75986 0.00000 0.00000 0.00054 0.00054 0.76041 A65 2.13981 0.00001 0.00000 0.00111 0.00110 2.14091 A66 1.49705 -0.00002 0.00000 -0.00289 -0.00289 1.49417 A67 2.22050 0.00001 0.00000 0.00142 0.00141 2.22191 A68 1.43770 0.00001 0.00000 -0.00111 -0.00111 1.43660 A69 1.51851 -0.00003 0.00000 0.00070 0.00071 1.51922 A70 2.07340 -0.00001 0.00000 0.00081 0.00082 2.07422 A71 2.07885 0.00002 0.00000 -0.00088 -0.00088 2.07797 A72 1.98676 -0.00001 0.00000 -0.00068 -0.00068 1.98607 A73 0.85110 0.00003 0.00000 0.00054 0.00054 0.85164 A74 0.85828 -0.00001 0.00000 0.00073 0.00073 0.85902 A75 2.28848 -0.00002 0.00000 -0.00061 -0.00062 2.28786 A76 0.75987 0.00000 0.00000 0.00054 0.00054 0.76041 A77 2.22060 0.00001 0.00000 0.00135 0.00134 2.22194 A78 1.51873 -0.00003 0.00000 0.00058 0.00058 1.51931 A79 1.43740 0.00002 0.00000 -0.00093 -0.00093 1.43647 A80 1.49676 -0.00002 0.00000 -0.00272 -0.00272 1.49404 A81 2.13972 0.00001 0.00000 0.00115 0.00115 2.14086 A82 2.07877 0.00002 0.00000 -0.00084 -0.00084 2.07793 A83 2.07346 -0.00002 0.00000 0.00079 0.00079 2.07425 A84 1.98677 -0.00001 0.00000 -0.00068 -0.00068 1.98609 D1 -2.87557 0.00004 0.00000 0.00374 0.00374 -2.87183 D2 -0.31879 0.00003 0.00000 0.00215 0.00215 -0.31664 D3 1.60735 0.00002 0.00000 0.00360 0.00360 1.61095 D4 0.61923 0.00004 0.00000 0.00488 0.00489 0.62412 D5 -3.10717 0.00003 0.00000 0.00329 0.00329 -3.10388 D6 -1.18103 0.00002 0.00000 0.00475 0.00475 -1.17629 D7 1.38439 0.00004 0.00000 0.00318 0.00318 1.38758 D8 -2.34201 0.00004 0.00000 0.00159 0.00159 -2.34042 D9 -0.41587 0.00002 0.00000 0.00304 0.00305 -0.41283 D10 1.74025 0.00003 0.00000 0.00307 0.00307 1.74332 D11 -1.98616 0.00002 0.00000 0.00148 0.00148 -1.98468 D12 -0.06002 0.00001 0.00000 0.00293 0.00293 -0.05709 D13 3.10692 -0.00003 0.00000 -0.00316 -0.00316 3.10376 D14 -0.61952 -0.00004 0.00000 -0.00470 -0.00471 -0.62422 D15 1.18043 -0.00002 0.00000 -0.00438 -0.00439 1.17604 D16 0.31853 -0.00003 0.00000 -0.00201 -0.00201 0.31652 D17 2.87528 -0.00004 0.00000 -0.00356 -0.00356 2.87172 D18 -1.60796 -0.00002 0.00000 -0.00324 -0.00324 -1.61120 D19 2.34159 -0.00004 0.00000 -0.00135 -0.00135 2.34024 D20 -1.38485 -0.00004 0.00000 -0.00290 -0.00290 -1.38775 D21 0.41510 -0.00002 0.00000 -0.00258 -0.00258 0.41252 D22 1.98560 -0.00002 0.00000 -0.00116 -0.00116 1.98444 D23 -1.74084 -0.00003 0.00000 -0.00270 -0.00270 -1.74354 D24 0.05911 -0.00001 0.00000 -0.00238 -0.00239 0.05672 D25 -2.42202 0.00003 0.00000 0.00183 0.00183 -2.42019 D26 2.42204 -0.00003 0.00000 -0.00185 -0.00185 2.42019 D27 -3.14130 0.00000 0.00000 -0.00018 -0.00018 -3.14148 D28 -1.70272 0.00006 0.00000 0.00381 0.00381 -1.69890 D29 3.14134 0.00000 0.00000 0.00014 0.00014 3.14148 D30 -2.42200 0.00003 0.00000 0.00180 0.00180 -2.42019 D31 3.14130 0.00000 0.00000 0.00019 0.00019 3.14149 D32 1.70217 -0.00005 0.00000 -0.00348 -0.00348 1.69869 D33 2.42202 -0.00003 0.00000 -0.00182 -0.00182 2.42020 D34 -2.46619 0.00004 0.00000 0.00284 0.00284 -2.46335 D35 -1.43838 0.00003 0.00000 0.00300 0.00300 -1.43538 D36 -1.97877 -0.00002 0.00000 -0.00312 -0.00312 -1.98189 D37 1.67209 0.00005 0.00000 0.00365 0.00365 1.67573 D38 2.69990 0.00004 0.00000 0.00381 0.00381 2.70370 D39 2.15951 -0.00001 0.00000 -0.00231 -0.00231 2.15720 D40 2.06789 0.00004 0.00000 0.00239 0.00239 2.07028 D41 3.09570 0.00003 0.00000 0.00255 0.00255 3.09825 D42 2.55531 -0.00002 0.00000 -0.00357 -0.00357 2.55174 D43 2.52777 0.00001 0.00000 0.00163 0.00162 2.52939 D44 -2.72761 0.00000 0.00000 0.00178 0.00178 -2.72583 D45 3.01519 -0.00005 0.00000 -0.00433 -0.00433 3.01086 D46 -2.70010 -0.00004 0.00000 -0.00369 -0.00369 -2.70379 D47 -1.67225 -0.00005 0.00000 -0.00356 -0.00355 -1.67580 D48 -2.15883 0.00001 0.00000 0.00191 0.00191 -2.15692 D49 1.43817 -0.00003 0.00000 -0.00288 -0.00288 1.43529 D50 2.46602 -0.00004 0.00000 -0.00274 -0.00274 2.46328 D51 1.97944 0.00002 0.00000 0.00272 0.00272 1.98216 D52 -3.09632 -0.00003 0.00000 -0.00218 -0.00218 -3.09849 D53 -2.06847 -0.00004 0.00000 -0.00204 -0.00204 -2.07051 D54 -2.55505 0.00002 0.00000 0.00343 0.00343 -2.55162 D55 2.72693 0.00000 0.00000 -0.00138 -0.00138 2.72556 D56 -2.52840 -0.00001 0.00000 -0.00124 -0.00124 -2.52964 D57 -3.01499 0.00005 0.00000 0.00423 0.00423 -3.01076 D58 2.55538 -0.00002 0.00000 -0.00364 -0.00364 2.55174 D59 3.01527 -0.00005 0.00000 -0.00442 -0.00442 3.01085 D60 -1.97869 -0.00002 0.00000 -0.00321 -0.00321 -1.98191 D61 2.15958 -0.00001 0.00000 -0.00238 -0.00238 2.15720 D62 2.06790 0.00004 0.00000 0.00239 0.00239 2.07029 D63 2.52779 0.00001 0.00000 0.00161 0.00161 2.52940 D64 -2.46617 0.00004 0.00000 0.00282 0.00282 -2.46336 D65 1.67210 0.00005 0.00000 0.00365 0.00365 1.67574 D66 3.09571 0.00003 0.00000 0.00254 0.00254 3.09825 D67 -2.72759 0.00000 0.00000 0.00177 0.00177 -2.72582 D68 -1.43836 0.00003 0.00000 0.00297 0.00297 -1.43539 D69 2.69991 0.00004 0.00000 0.00381 0.00380 2.70371 D70 -2.03428 0.00004 0.00000 0.00374 0.00374 -2.03054 D71 -0.89972 -0.00002 0.00000 -0.00230 -0.00230 -0.90202 D72 -2.55513 0.00002 0.00000 0.00351 0.00351 -2.55162 D73 -3.01507 0.00005 0.00000 0.00432 0.00431 -3.01076 D74 -2.15891 0.00001 0.00000 0.00199 0.00199 -2.15692 D75 1.97936 0.00002 0.00000 0.00283 0.00282 1.98218 D76 -3.09633 -0.00003 0.00000 -0.00217 -0.00217 -3.09850 D77 2.72691 0.00000 0.00000 -0.00136 -0.00136 2.72555 D78 -2.70012 -0.00004 0.00000 -0.00369 -0.00368 -2.70380 D79 1.43815 -0.00003 0.00000 -0.00285 -0.00285 1.43530 D80 -2.06848 -0.00004 0.00000 -0.00203 -0.00203 -2.07052 D81 -2.52843 -0.00001 0.00000 -0.00123 -0.00123 -2.52965 D82 -1.67226 -0.00005 0.00000 -0.00355 -0.00355 -1.67581 D83 2.46600 -0.00004 0.00000 -0.00271 -0.00271 2.46329 D84 2.03374 -0.00003 0.00000 -0.00341 -0.00341 2.03033 D85 0.90017 0.00002 0.00000 0.00204 0.00203 0.90221 D86 -0.41589 0.00002 0.00000 0.00307 0.00308 -0.41282 D87 1.38436 0.00004 0.00000 0.00325 0.00325 1.38761 D88 -2.34203 0.00004 0.00000 0.00165 0.00165 -2.34038 D89 -0.06003 0.00001 0.00000 0.00296 0.00296 -0.05708 D90 1.74022 0.00003 0.00000 0.00313 0.00313 1.74335 D91 -1.98617 0.00002 0.00000 0.00153 0.00153 -1.98463 D92 1.60735 0.00002 0.00000 0.00358 0.00358 1.61093 D93 -2.87558 0.00004 0.00000 0.00376 0.00376 -2.87183 D94 -0.31879 0.00003 0.00000 0.00216 0.00216 -0.31663 D95 -1.18106 0.00002 0.00000 0.00477 0.00477 -1.17629 D96 0.61919 0.00004 0.00000 0.00494 0.00495 0.62414 D97 -3.10720 0.00003 0.00000 0.00335 0.00335 -3.10385 D98 0.41512 -0.00002 0.00000 -0.00261 -0.00261 0.41251 D99 2.34160 -0.00004 0.00000 -0.00140 -0.00141 2.34019 D100 -1.38482 -0.00004 0.00000 -0.00296 -0.00296 -1.38778 D101 0.05913 -0.00001 0.00000 -0.00241 -0.00241 0.05671 D102 1.98561 -0.00002 0.00000 -0.00121 -0.00121 1.98440 D103 -1.74081 -0.00003 0.00000 -0.00276 -0.00277 -1.74358 D104 1.18046 -0.00002 0.00000 -0.00441 -0.00441 1.17605 D105 3.10694 -0.00003 0.00000 -0.00321 -0.00321 3.10373 D106 -0.61948 -0.00004 0.00000 -0.00476 -0.00477 -0.62425 D107 -1.60795 -0.00002 0.00000 -0.00323 -0.00323 -1.61117 D108 0.31853 -0.00003 0.00000 -0.00202 -0.00202 0.31651 D109 2.87530 -0.00004 0.00000 -0.00358 -0.00358 2.87172 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007600 0.001800 NO RMS Displacement 0.001417 0.001200 NO Predicted change in Energy=-6.415142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885052 2.847208 0.453875 2 6 0 -2.091374 2.207563 0.197303 3 1 0 -0.884525 3.920420 0.529223 4 1 0 -2.162799 1.148920 0.365766 5 1 0 -3.011281 2.737771 0.371054 6 6 0 0.320715 2.206343 0.197729 7 1 0 1.241075 2.735697 0.371714 8 1 0 0.391068 1.147645 0.366304 9 6 0 -0.885372 1.475028 -2.077915 10 6 0 -2.091081 2.115995 -1.821774 11 1 0 -0.886001 0.401814 -2.153226 12 1 0 -2.161273 3.174708 -1.990302 13 1 0 -3.011517 1.586800 -1.995806 14 6 0 0.321017 2.114556 -1.821366 15 1 0 1.240859 1.584188 -1.994995 16 1 0 0.392588 3.173168 -1.989959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389312 0.000000 3 H 1.075853 2.121446 0.000000 4 H 2.127107 1.074340 3.056455 0.000000 5 H 2.130653 1.075890 2.438599 1.801222 0.000000 6 C 1.389314 2.412089 2.121450 2.704482 3.378558 7 H 2.130634 3.378544 2.438555 3.755563 4.252356 8 H 2.127126 2.704534 3.056461 2.553868 3.755596 9 C 2.879729 2.677249 3.574508 2.776642 3.480152 10 C 2.677267 2.021153 3.199830 2.392845 2.458022 11 H 3.574483 3.199787 4.424491 2.921250 4.042957 12 H 2.776688 2.392880 2.921332 3.107230 2.547436 13 H 3.480146 2.457994 4.042975 2.547368 2.631874 14 C 2.677332 3.146951 3.199959 3.447512 4.037241 15 H 3.480184 4.037145 4.043131 4.165038 5.000964 16 H 2.776857 3.447691 2.921588 4.022067 4.165366 6 7 8 9 10 6 C 0.000000 7 H 1.075895 0.000000 8 H 1.074340 1.801235 0.000000 9 C 2.677316 3.480193 2.776811 0.000000 10 C 3.146953 4.037163 3.447673 1.389309 0.000000 11 H 3.199918 4.043116 2.921506 1.075854 2.121437 12 H 3.447532 4.165072 4.022067 2.127091 1.074339 13 H 4.037227 5.000966 4.165334 2.130664 1.075889 14 C 2.021180 2.458033 2.392848 1.389312 2.412098 15 H 2.458003 2.631974 2.547243 2.130645 3.378557 16 H 2.392884 2.547314 3.107204 2.127110 2.704535 11 12 13 14 15 11 H 0.000000 12 H 3.056437 0.000000 13 H 2.438605 1.801221 0.000000 14 C 2.121440 2.704483 3.378571 0.000000 15 H 2.438561 3.755567 4.252377 1.075894 0.000000 16 H 3.056444 2.553861 3.755599 1.074339 1.801235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412748 0.000033 0.278153 2 6 0 -0.977388 1.206043 -0.256814 3 1 0 -1.804156 0.000087 1.280280 4 1 0 -0.823074 1.276855 -1.317653 5 1 0 -1.301091 2.126215 0.197103 6 6 0 -0.977447 -1.206046 -0.256712 7 1 0 -1.301130 -2.126142 0.197383 8 1 0 -0.823224 -1.277013 -1.317554 9 6 0 1.412737 0.000013 -0.278150 10 6 0 0.977412 1.206034 0.256814 11 1 0 1.804112 0.000061 -1.280291 12 1 0 0.823139 1.276840 1.317658 13 1 0 1.301092 2.126207 -0.197115 14 6 0 0.977435 -1.206064 0.256712 15 1 0 1.301068 -2.126170 -0.197394 16 1 0 0.823254 -1.277021 1.317560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910712 4.0315946 2.4712018 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 231.7405863598 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) = -231.619321777 A.U. after 8 cycles Convg = 0.4909D-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 0.000004666 -0.000032915 -0.000066186 2 6 0.000077798 -0.000173727 -0.000017603 3 1 0.000000114 -0.000008967 0.000018989 4 1 0.000001030 0.000059579 -0.000025151 5 1 -0.000015094 0.000115274 -0.000027639 6 6 -0.000080435 -0.000165993 -0.000013755 7 1 0.000014446 0.000110010 -0.000026652 8 1 -0.000002670 0.000060315 -0.000026683 9 6 0.000004500 0.000022238 0.000064137 10 6 0.000080536 0.000178457 0.000018665 11 1 0.000000152 0.000008099 -0.000018941 12 1 -0.000000994 -0.000057350 0.000027686 13 1 -0.000014198 -0.000116561 0.000025138 14 6 -0.000082302 0.000171195 0.000014576 15 1 0.000013239 -0.000111276 0.000024045 16 1 -0.000000787 -0.000058378 0.000029373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178457 RMS 0.000068986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051641 RMS 0.000014615 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 --- -0.02526 0.00288 0.00542 0.00562 0.00709 Eigenvalues --- 0.00794 0.00881 0.00953 0.01106 0.01188 Eigenvalues --- 0.01214 0.01218 0.01227 0.01243 0.01500 Eigenvalues --- 0.01564 0.01577 0.01932 0.02008 0.02540 Eigenvalues --- 0.03125 0.03431 0.03536 0.04650 0.05602 Eigenvalues --- 0.05891 0.06100 0.06944 0.18134 0.23093 Eigenvalues --- 0.23232 0.26450 0.26518 0.27399 0.28459 Eigenvalues --- 0.28942 0.31510 0.31614 0.31866 0.33556 Eigenvalues --- 0.39058 0.39105 Eigenvectors required to have negative eigenvalues: R12 R21 R17 R14 R24 1 -0.30781 0.30720 -0.17864 -0.17829 0.17810 R22 R16 R26 R13 R23 1 0.17791 -0.14852 0.14784 -0.14552 0.14482 RFO step: Lambda0=1.841947688D-10 Lambda=-1.49313026D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055267 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 -0.00003 0.00000 0.00001 0.00001 2.62543 R2 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R3 2.62542 -0.00003 0.00000 0.00001 0.00001 2.62543 R4 5.44190 -0.00001 0.00000 -0.00119 -0.00119 5.44070 R5 5.05930 -0.00003 0.00000 -0.00115 -0.00115 5.05815 R6 5.24718 -0.00002 0.00000 -0.00012 -0.00012 5.24706 R7 5.05942 -0.00003 0.00000 -0.00126 -0.00127 5.05816 R8 5.24750 -0.00002 0.00000 -0.00042 -0.00042 5.24707 R9 2.03021 -0.00004 0.00000 -0.00020 -0.00020 2.03001 R10 2.03314 0.00005 0.00000 0.00016 0.00016 2.03330 R11 5.05927 -0.00003 0.00000 -0.00107 -0.00107 5.05820 R12 3.81942 -0.00001 0.00000 -0.00194 -0.00194 3.81748 R13 4.52189 -0.00002 0.00000 -0.00209 -0.00209 4.51979 R14 4.64494 0.00001 0.00000 -0.00176 -0.00176 4.64318 R15 5.24709 -0.00002 0.00000 0.00006 0.00006 5.24716 R16 4.52182 -0.00002 0.00000 -0.00196 -0.00196 4.51986 R17 4.64499 0.00001 0.00000 -0.00187 -0.00188 4.64311 R18 2.03315 0.00005 0.00000 0.00016 0.00016 2.03330 R19 2.03021 -0.00004 0.00000 -0.00020 -0.00020 2.03001 R20 5.05939 -0.00003 0.00000 -0.00119 -0.00119 5.05821 R21 3.81948 -0.00001 0.00000 -0.00199 -0.00199 3.81749 R22 4.64495 0.00001 0.00000 -0.00177 -0.00177 4.64318 R23 4.52190 -0.00002 0.00000 -0.00210 -0.00210 4.51980 R24 4.64501 0.00001 0.00000 -0.00189 -0.00189 4.64312 R25 5.24741 -0.00002 0.00000 -0.00024 -0.00024 5.24717 R26 4.52183 -0.00002 0.00000 -0.00196 -0.00196 4.51987 R27 2.62541 -0.00003 0.00000 0.00003 0.00003 2.62544 R28 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R29 2.62542 -0.00003 0.00000 0.00003 0.00003 2.62544 R30 2.03021 -0.00004 0.00000 -0.00019 -0.00019 2.03001 R31 2.03314 0.00005 0.00000 0.00017 0.00017 2.03330 R32 2.03314 0.00005 0.00000 0.00016 0.00016 2.03331 R33 2.03021 -0.00004 0.00000 -0.00019 -0.00019 2.03001 A1 2.06307 0.00001 0.00000 -0.00020 -0.00020 2.06288 A2 2.10267 -0.00002 0.00000 0.00038 0.00038 2.10305 A3 1.67922 -0.00001 0.00000 0.00011 0.00011 1.67933 A4 1.86609 -0.00001 0.00000 0.00030 0.00030 1.86639 A5 2.06308 0.00001 0.00000 -0.00020 -0.00020 2.06288 A6 2.13755 0.00000 0.00000 0.00037 0.00037 2.13793 A7 1.90943 0.00000 0.00000 0.00044 0.00044 1.90987 A8 1.51498 0.00000 0.00000 0.00043 0.00043 1.51541 A9 1.90951 0.00000 0.00000 0.00036 0.00036 1.90987 A10 1.51508 0.00001 0.00000 0.00034 0.00034 1.51542 A11 1.67927 -0.00001 0.00000 0.00007 0.00007 1.67934 A12 1.86608 -0.00001 0.00000 0.00030 0.00030 1.86639 A13 0.77024 -0.00001 0.00000 0.00024 0.00024 0.77048 A14 0.77022 -0.00001 0.00000 0.00026 0.00026 0.77048 A15 0.93459 -0.00001 0.00000 0.00035 0.00035 0.93494 A16 1.03709 -0.00001 0.00000 0.00066 0.00066 1.03775 A17 1.03709 -0.00001 0.00000 0.00065 0.00065 1.03774 A18 0.95568 0.00000 0.00000 0.00105 0.00105 0.95673 A19 2.07424 0.00001 0.00000 0.00064 0.00064 2.07488 A20 2.07794 -0.00002 0.00000 -0.00102 -0.00102 2.07693 A21 2.22193 0.00001 0.00000 0.00046 0.00046 2.22239 A22 1.98607 0.00001 0.00000 0.00037 0.00037 1.98644 A23 2.14086 0.00000 0.00000 -0.00003 -0.00003 2.14082 A24 1.43655 -0.00001 0.00000 -0.00109 -0.00109 1.43546 A25 2.28795 -0.00001 0.00000 -0.00008 -0.00008 2.28787 A26 1.49420 -0.00001 0.00000 -0.00116 -0.00116 1.49305 A27 1.51925 0.00000 0.00000 0.00079 0.00079 1.52004 A28 0.85902 0.00000 0.00000 0.00043 0.00043 0.85945 A29 0.85168 0.00000 0.00000 0.00000 0.00000 0.85168 A30 0.76041 0.00000 0.00000 0.00042 0.00042 0.76083 A31 2.07790 -0.00002 0.00000 -0.00098 -0.00098 2.07692 A32 2.07427 0.00001 0.00000 0.00061 0.00061 2.07488 A33 2.22197 0.00001 0.00000 0.00042 0.00042 2.22239 A34 1.98609 0.00001 0.00000 0.00036 0.00036 1.98645 A35 2.28790 -0.00001 0.00000 -0.00004 -0.00004 2.28786 A36 1.51934 0.00000 0.00000 0.00071 0.00071 1.52005 A37 1.49408 -0.00001 0.00000 -0.00104 -0.00104 1.49303 A38 1.43642 -0.00001 0.00000 -0.00097 -0.00097 1.43545 A39 2.14081 0.00000 0.00000 0.00001 0.00001 2.14082 A40 0.85165 0.00000 0.00000 0.00003 0.00003 0.85168 A41 0.85901 -0.00001 0.00000 0.00044 0.00044 0.85945 A42 0.76041 0.00000 0.00000 0.00042 0.00042 0.76083 A43 0.77025 -0.00001 0.00000 0.00022 0.00022 0.77047 A44 0.77024 -0.00001 0.00000 0.00023 0.00023 0.77047 A45 2.13752 0.00000 0.00000 0.00045 0.00045 2.13797 A46 0.93459 -0.00001 0.00000 0.00034 0.00034 0.93493 A47 1.03710 -0.00001 0.00000 0.00062 0.00062 1.03772 A48 1.90940 0.00000 0.00000 0.00051 0.00051 1.90990 A49 1.67928 -0.00001 0.00000 0.00003 0.00003 1.67931 A50 1.03710 -0.00001 0.00000 0.00062 0.00062 1.03772 A51 0.95570 -0.00001 0.00000 0.00100 0.00100 0.95670 A52 1.51495 0.00001 0.00000 0.00051 0.00051 1.51546 A53 1.86611 -0.00001 0.00000 0.00024 0.00024 1.86635 A54 1.67923 -0.00001 0.00000 0.00008 0.00008 1.67931 A55 1.90948 0.00000 0.00000 0.00043 0.00043 1.90991 A56 1.86611 -0.00001 0.00000 0.00024 0.00024 1.86635 A57 1.51504 0.00001 0.00000 0.00042 0.00042 1.51546 A58 2.06306 0.00001 0.00000 -0.00017 -0.00017 2.06289 A59 2.10269 -0.00002 0.00000 0.00034 0.00034 2.10303 A60 2.06306 0.00001 0.00000 -0.00018 -0.00018 2.06289 A61 0.85902 -0.00001 0.00000 0.00041 0.00041 0.85944 A62 0.85166 0.00000 0.00000 0.00003 0.00003 0.85170 A63 2.28791 -0.00001 0.00000 0.00000 0.00000 2.28791 A64 0.76041 0.00000 0.00000 0.00042 0.00042 0.76083 A65 2.14091 0.00000 0.00000 -0.00013 -0.00013 2.14078 A66 1.49417 -0.00001 0.00000 -0.00108 -0.00108 1.49309 A67 2.22191 0.00001 0.00000 0.00051 0.00051 2.22242 A68 1.43660 -0.00001 0.00000 -0.00118 -0.00118 1.43542 A69 1.51922 0.00000 0.00000 0.00085 0.00085 1.52007 A70 2.07422 0.00002 0.00000 0.00068 0.00068 2.07490 A71 2.07797 -0.00002 0.00000 -0.00108 -0.00108 2.07689 A72 1.98607 0.00001 0.00000 0.00036 0.00036 1.98644 A73 0.85164 0.00000 0.00000 0.00006 0.00006 0.85170 A74 0.85902 -0.00001 0.00000 0.00042 0.00042 0.85944 A75 2.28786 -0.00001 0.00000 0.00004 0.00004 2.28790 A76 0.76041 0.00000 0.00000 0.00042 0.00042 0.76083 A77 2.22194 0.00001 0.00000 0.00047 0.00047 2.22242 A78 1.51931 0.00000 0.00000 0.00077 0.00077 1.52008 A79 1.43647 -0.00001 0.00000 -0.00106 -0.00106 1.43541 A80 1.49404 -0.00001 0.00000 -0.00096 -0.00096 1.49308 A81 2.14086 0.00000 0.00000 -0.00009 -0.00009 2.14077 A82 2.07793 -0.00002 0.00000 -0.00104 -0.00104 2.07688 A83 2.07425 0.00002 0.00000 0.00067 0.00067 2.07491 A84 1.98609 0.00001 0.00000 0.00035 0.00035 1.98644 D1 -2.87183 0.00001 0.00000 0.00093 0.00093 -2.87090 D2 -0.31664 0.00001 0.00000 0.00103 0.00103 -0.31561 D3 1.61095 0.00000 0.00000 0.00161 0.00161 1.61256 D4 0.62412 0.00001 0.00000 0.00102 0.00102 0.62514 D5 -3.10388 0.00001 0.00000 0.00112 0.00112 -3.10276 D6 -1.17629 0.00000 0.00000 0.00170 0.00170 -1.17459 D7 1.38758 0.00001 0.00000 0.00050 0.00050 1.38808 D8 -2.34042 0.00002 0.00000 0.00060 0.00060 -2.33982 D9 -0.41283 0.00000 0.00000 0.00118 0.00118 -0.41165 D10 1.74332 0.00000 0.00000 0.00043 0.00043 1.74375 D11 -1.98468 0.00001 0.00000 0.00053 0.00053 -1.98415 D12 -0.05709 -0.00001 0.00000 0.00111 0.00111 -0.05598 D13 3.10376 -0.00001 0.00000 -0.00102 -0.00102 3.10275 D14 -0.62422 -0.00001 0.00000 -0.00092 -0.00092 -0.62514 D15 1.17604 0.00000 0.00000 -0.00147 -0.00147 1.17457 D16 0.31652 -0.00001 0.00000 -0.00092 -0.00092 0.31560 D17 2.87172 -0.00001 0.00000 -0.00082 -0.00082 2.87090 D18 -1.61120 0.00000 0.00000 -0.00137 -0.00137 -1.61257 D19 2.34024 -0.00002 0.00000 -0.00043 -0.00043 2.33981 D20 -1.38775 -0.00001 0.00000 -0.00033 -0.00033 -1.38808 D21 0.41252 0.00000 0.00000 -0.00088 -0.00088 0.41163 D22 1.98444 -0.00001 0.00000 -0.00031 -0.00031 1.98414 D23 -1.74354 0.00000 0.00000 -0.00021 -0.00021 -1.74375 D24 0.05672 0.00001 0.00000 -0.00076 -0.00076 0.05596 D25 -2.42019 0.00000 0.00000 0.00064 0.00064 -2.41955 D26 2.42019 0.00000 0.00000 -0.00065 -0.00065 2.41954 D27 -3.14148 0.00000 0.00000 -0.00011 -0.00011 -3.14159 D28 -1.69890 0.00000 0.00000 0.00142 0.00142 -1.69749 D29 3.14148 0.00000 0.00000 0.00012 0.00012 -3.14158 D30 -2.42019 0.00000 0.00000 0.00066 0.00066 -2.41953 D31 3.14149 0.00000 0.00000 0.00008 0.00008 3.14157 D32 1.69869 0.00000 0.00000 -0.00121 -0.00121 1.69748 D33 2.42020 0.00000 0.00000 -0.00067 -0.00067 2.41953 D34 -2.46335 0.00000 0.00000 0.00090 0.00090 -2.46245 D35 -1.43538 0.00001 0.00000 0.00128 0.00128 -1.43410 D36 -1.98189 -0.00002 0.00000 -0.00170 -0.00170 -1.98359 D37 1.67573 0.00000 0.00000 0.00094 0.00094 1.67667 D38 2.70370 0.00001 0.00000 0.00131 0.00131 2.70501 D39 2.15720 -0.00003 0.00000 -0.00167 -0.00167 2.15553 D40 2.07028 0.00001 0.00000 0.00067 0.00067 2.07095 D41 3.09825 0.00001 0.00000 0.00105 0.00105 3.09930 D42 2.55174 -0.00002 0.00000 -0.00193 -0.00193 2.54981 D43 2.52939 0.00000 0.00000 0.00043 0.00043 2.52982 D44 -2.72583 0.00001 0.00000 0.00081 0.00081 -2.72502 D45 3.01086 -0.00003 0.00000 -0.00217 -0.00217 3.00869 D46 -2.70379 -0.00001 0.00000 -0.00123 -0.00123 -2.70502 D47 -1.67580 0.00000 0.00000 -0.00087 -0.00087 -1.67668 D48 -2.15692 0.00003 0.00000 0.00141 0.00141 -2.15551 D49 1.43529 -0.00001 0.00000 -0.00120 -0.00120 1.43410 D50 2.46328 0.00000 0.00000 -0.00084 -0.00084 2.46244 D51 1.98216 0.00002 0.00000 0.00145 0.00144 1.98361 D52 -3.09849 -0.00001 0.00000 -0.00081 -0.00081 -3.09931 D53 -2.07051 -0.00001 0.00000 -0.00045 -0.00045 -2.07096 D54 -2.55162 0.00002 0.00000 0.00183 0.00183 -2.54980 D55 2.72556 -0.00001 0.00000 -0.00055 -0.00055 2.72501 D56 -2.52964 0.00000 0.00000 -0.00019 -0.00019 -2.52983 D57 -3.01076 0.00002 0.00000 0.00209 0.00209 -3.00867 D58 2.55174 -0.00002 0.00000 -0.00190 -0.00190 2.54984 D59 3.01085 -0.00002 0.00000 -0.00214 -0.00214 3.00871 D60 -1.98191 -0.00002 0.00000 -0.00164 -0.00164 -1.98354 D61 2.15720 -0.00003 0.00000 -0.00164 -0.00164 2.15556 D62 2.07029 0.00001 0.00000 0.00066 0.00066 2.07095 D63 2.52940 0.00000 0.00000 0.00042 0.00042 2.52982 D64 -2.46336 0.00000 0.00000 0.00093 0.00093 -2.46243 D65 1.67574 0.00000 0.00000 0.00093 0.00093 1.67668 D66 3.09825 0.00001 0.00000 0.00104 0.00104 3.09930 D67 -2.72582 0.00001 0.00000 0.00080 0.00080 -2.72502 D68 -1.43539 0.00001 0.00000 0.00131 0.00131 -1.43408 D69 2.70371 0.00001 0.00000 0.00131 0.00131 2.70502 D70 -2.03054 0.00000 0.00000 0.00120 0.00120 -2.02934 D71 -0.90202 0.00000 0.00000 -0.00085 -0.00084 -0.90287 D72 -2.55162 0.00002 0.00000 0.00180 0.00180 -2.54982 D73 -3.01076 0.00002 0.00000 0.00206 0.00206 -3.00869 D74 -2.15692 0.00003 0.00000 0.00138 0.00138 -2.15554 D75 1.98218 0.00002 0.00000 0.00138 0.00138 1.98356 D76 -3.09850 -0.00001 0.00000 -0.00080 -0.00080 -3.09931 D77 2.72555 -0.00001 0.00000 -0.00054 -0.00054 2.72500 D78 -2.70380 -0.00001 0.00000 -0.00123 -0.00123 -2.70503 D79 1.43530 -0.00001 0.00000 -0.00123 -0.00123 1.43407 D80 -2.07052 -0.00001 0.00000 -0.00044 -0.00044 -2.07096 D81 -2.52965 0.00000 0.00000 -0.00018 -0.00018 -2.52983 D82 -1.67581 0.00000 0.00000 -0.00087 -0.00087 -1.67668 D83 2.46329 0.00000 0.00000 -0.00087 -0.00087 2.46242 D84 2.03033 0.00000 0.00000 -0.00100 -0.00100 2.02933 D85 0.90221 0.00000 0.00000 0.00067 0.00067 0.90288 D86 -0.41282 0.00000 0.00000 0.00116 0.00116 -0.41166 D87 1.38761 0.00001 0.00000 0.00044 0.00045 1.38806 D88 -2.34038 0.00002 0.00000 0.00051 0.00051 -2.33987 D89 -0.05708 -0.00001 0.00000 0.00109 0.00109 -0.05599 D90 1.74335 0.00000 0.00000 0.00037 0.00037 1.74372 D91 -1.98463 0.00001 0.00000 0.00044 0.00044 -1.98420 D92 1.61093 0.00000 0.00000 0.00166 0.00166 1.61259 D93 -2.87183 0.00001 0.00000 0.00094 0.00094 -2.87089 D94 -0.31663 0.00001 0.00000 0.00101 0.00101 -0.31562 D95 -1.17629 0.00000 0.00000 0.00172 0.00173 -1.17457 D96 0.62414 0.00001 0.00000 0.00101 0.00101 0.62514 D97 -3.10385 0.00001 0.00000 0.00107 0.00107 -3.10278 D98 0.41251 0.00000 0.00000 -0.00087 -0.00087 0.41164 D99 2.34019 -0.00002 0.00000 -0.00034 -0.00034 2.33985 D100 -1.38778 -0.00001 0.00000 -0.00027 -0.00027 -1.38806 D101 0.05671 0.00001 0.00000 -0.00074 -0.00074 0.05597 D102 1.98440 -0.00001 0.00000 -0.00022 -0.00022 1.98418 D103 -1.74358 0.00000 0.00000 -0.00015 -0.00015 -1.74373 D104 1.17605 0.00000 0.00000 -0.00149 -0.00149 1.17455 D105 3.10373 -0.00001 0.00000 -0.00097 -0.00097 3.10276 D106 -0.62425 -0.00001 0.00000 -0.00090 -0.00090 -0.62515 D107 -1.61117 0.00000 0.00000 -0.00143 -0.00143 -1.61260 D108 0.31651 -0.00001 0.00000 -0.00090 -0.00090 0.31561 D109 2.87172 -0.00001 0.00000 -0.00083 -0.00083 2.87089 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002538 0.001800 NO RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-7.464498D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885027 2.846737 0.453757 2 6 0 -2.091514 2.207544 0.196799 3 1 0 -0.884449 3.919900 0.529772 4 1 0 -2.164084 1.149070 0.365172 5 1 0 -3.010777 2.739103 0.370361 6 6 0 0.320846 2.206217 0.197219 7 1 0 1.240630 2.736777 0.371092 8 1 0 0.392201 1.147664 0.365617 9 6 0 -0.885345 1.475488 -2.077818 10 6 0 -2.091214 2.116016 -1.821250 11 1 0 -0.885924 0.402329 -2.153880 12 1 0 -2.162580 3.174575 -1.989607 13 1 0 -3.010989 1.585457 -1.995172 14 6 0 0.321143 2.114684 -1.820836 15 1 0 1.240387 1.583097 -1.994435 16 1 0 0.393744 3.173163 -1.989167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389318 0.000000 3 H 1.075852 2.121329 0.000000 4 H 2.127418 1.074236 3.056478 0.000000 5 H 2.130107 1.075976 2.437409 1.801422 0.000000 6 C 1.389319 2.412360 2.121329 2.705669 3.378411 7 H 2.130104 3.378409 2.437400 3.756717 4.251408 8 H 2.127423 2.705676 3.056481 2.556285 3.756722 9 C 2.879096 2.676683 3.574168 2.776675 3.479622 10 C 2.676658 2.020124 3.199622 2.391806 2.457030 11 H 3.574200 3.199678 4.424398 2.921804 4.043180 12 H 2.776625 2.391772 2.921711 3.106068 2.545295 13 H 3.479626 2.457065 4.043159 2.545370 2.631853 14 C 2.676662 3.146488 3.199627 3.447810 4.036451 15 H 3.479628 4.036459 4.043167 4.164918 5.000101 16 H 2.776632 3.447807 2.921720 4.022729 4.164919 6 7 8 9 10 6 C 0.000000 7 H 1.075978 0.000000 8 H 1.074236 1.801428 0.000000 9 C 2.676687 3.479623 2.776683 0.000000 10 C 3.146488 4.036445 3.447817 1.389324 0.000000 11 H 3.199683 4.043187 2.921813 1.075851 2.121341 12 H 3.447801 4.164901 4.022729 2.127441 1.074237 13 H 4.036465 5.000100 4.164936 2.130090 1.075978 14 C 2.020130 2.457031 2.391810 1.389325 2.412357 15 H 2.457067 2.631861 2.545362 2.130087 3.378396 16 H 2.391774 2.545284 3.106068 2.127447 2.705692 11 12 13 14 15 11 H 0.000000 12 H 3.056499 0.000000 13 H 2.437392 1.801423 0.000000 14 C 2.121341 2.705685 3.378398 0.000000 15 H 2.437383 3.756728 4.251376 1.075979 0.000000 16 H 3.056502 2.556324 3.756734 1.074237 1.801428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412532 -0.000001 0.277540 2 6 0 -0.976875 1.206178 -0.256819 3 1 0 -1.804705 -0.000001 1.279367 4 1 0 -0.822375 1.278136 -1.317448 5 1 0 -1.300871 2.125704 0.198399 6 6 0 -0.976874 -1.206182 -0.256817 7 1 0 -1.300865 -2.125704 0.198416 8 1 0 -0.822375 -1.278149 -1.317447 9 6 0 1.412549 0.000003 -0.277538 10 6 0 0.976860 1.206180 0.256818 11 1 0 1.804765 0.000005 -1.279347 12 1 0 0.822320 1.278158 1.317441 13 1 0 1.300898 2.125693 -0.198400 14 6 0 0.976867 -1.206177 0.256816 15 1 0 1.300907 -2.125683 -0.198417 16 1 0 0.822326 -1.278166 1.317438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907455 4.0341766 2.4717932 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 231.7636715989 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) = -231.619322404 A.U. after 8 cycles Convg = 0.2615D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001464 -0.000077480 -0.000014857 2 6 0.000018219 0.000004035 0.000020959 3 1 0.000000007 -0.000005643 -0.000003680 4 1 0.000015095 0.000002692 0.000024672 5 1 -0.000019447 0.000004639 -0.000008740 6 6 -0.000019169 0.000006978 0.000021744 7 1 0.000019014 0.000003150 -0.000008625 8 1 -0.000015181 0.000003122 0.000024668 9 6 0.000001234 0.000092605 0.000020127 10 6 0.000017525 -0.000012763 -0.000024377 11 1 0.000000030 0.000006677 0.000003796 12 1 0.000017512 -0.000004361 -0.000027036 13 1 -0.000020960 -0.000002342 0.000011793 14 6 -0.000018214 -0.000015675 -0.000025049 15 1 0.000020587 -0.000000911 0.000011786 16 1 -0.000017717 -0.000004722 -0.000027181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092605 RMS 0.000022891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022330 RMS 0.000005803 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 --- -0.02525 0.00286 0.00517 0.00543 0.00777 Eigenvalues --- 0.00794 0.00864 0.00953 0.01106 0.01188 Eigenvalues --- 0.01214 0.01223 0.01243 0.01273 0.01489 Eigenvalues --- 0.01500 0.01577 0.01932 0.02008 0.02521 Eigenvalues --- 0.03126 0.03431 0.03536 0.04641 0.05601 Eigenvalues --- 0.05892 0.06099 0.07014 0.18132 0.23092 Eigenvalues --- 0.23232 0.26449 0.26517 0.27396 0.28458 Eigenvalues --- 0.28865 0.31511 0.31613 0.31865 0.33550 Eigenvalues --- 0.39059 0.39105 Eigenvectors required to have negative eigenvalues: R12 R21 R17 R14 R24 1 -0.30788 0.30716 -0.17869 -0.17833 0.17793 R22 R16 R26 R13 R23 1 0.17775 -0.14876 0.14772 -0.14575 0.14468 RFO step: Lambda0=9.106807322D-12 Lambda=-2.23686120D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015584 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 -0.00001 0.00000 -0.00014 -0.00014 2.62529 R2 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R3 2.62543 -0.00001 0.00000 -0.00015 -0.00015 2.62529 R4 5.44070 -0.00002 0.00000 -0.00042 -0.00042 5.44028 R5 5.05815 -0.00001 0.00000 0.00012 0.00012 5.05827 R6 5.24706 0.00000 0.00000 0.00092 0.00092 5.24798 R7 5.05816 -0.00001 0.00000 0.00008 0.00008 5.05824 R8 5.24707 0.00000 0.00000 0.00082 0.00082 5.24790 R9 2.03001 -0.00001 0.00000 0.00003 0.00003 2.03004 R10 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R11 5.05820 -0.00001 0.00000 0.00005 0.00005 5.05825 R12 3.81748 0.00001 0.00000 0.00051 0.00051 3.81799 R13 4.51979 0.00001 0.00000 0.00121 0.00121 4.52101 R14 4.64318 0.00001 0.00000 -0.00013 -0.00013 4.64305 R15 5.24716 0.00000 0.00000 0.00079 0.00079 5.24794 R16 4.51986 0.00001 0.00000 0.00113 0.00113 4.52098 R17 4.64311 0.00001 0.00000 -0.00003 -0.00003 4.64309 R18 2.03330 0.00001 0.00000 0.00002 0.00002 2.03333 R19 2.03001 -0.00001 0.00000 0.00003 0.00003 2.03004 R20 5.05821 -0.00001 0.00000 0.00001 0.00001 5.05822 R21 3.81749 0.00001 0.00000 0.00051 0.00051 3.81800 R22 4.64318 0.00001 0.00000 -0.00013 -0.00013 4.64305 R23 4.51980 0.00001 0.00000 0.00123 0.00123 4.52102 R24 4.64312 0.00001 0.00000 -0.00003 -0.00003 4.64308 R25 5.24717 0.00000 0.00000 0.00069 0.00069 5.24786 R26 4.51987 0.00001 0.00000 0.00114 0.00114 4.52100 R27 2.62544 -0.00001 0.00000 -0.00016 -0.00016 2.62528 R28 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R29 2.62544 -0.00001 0.00000 -0.00016 -0.00016 2.62528 R30 2.03001 -0.00001 0.00000 0.00002 0.00002 2.03003 R31 2.03330 0.00001 0.00000 0.00002 0.00002 2.03332 R32 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R33 2.03001 -0.00001 0.00000 0.00002 0.00002 2.03004 A1 2.06288 0.00000 0.00000 -0.00013 -0.00013 2.06275 A2 2.10305 0.00001 0.00000 0.00023 0.00023 2.10328 A3 1.67933 0.00000 0.00000 0.00016 0.00016 1.67950 A4 1.86639 0.00000 0.00000 0.00002 0.00002 1.86641 A5 2.06288 0.00000 0.00000 -0.00013 -0.00013 2.06274 A6 2.13793 -0.00001 0.00000 -0.00037 -0.00037 2.13755 A7 1.90987 0.00000 0.00000 -0.00032 -0.00032 1.90955 A8 1.51541 0.00000 0.00000 -0.00027 -0.00027 1.51515 A9 1.90987 0.00000 0.00000 -0.00034 -0.00034 1.90952 A10 1.51542 0.00000 0.00000 -0.00030 -0.00030 1.51512 A11 1.67934 0.00000 0.00000 0.00015 0.00015 1.67949 A12 1.86639 0.00000 0.00000 0.00002 0.00002 1.86641 A13 0.77048 -0.00001 0.00000 -0.00011 -0.00011 0.77037 A14 0.77048 -0.00001 0.00000 -0.00011 -0.00011 0.77038 A15 0.93494 0.00000 0.00000 -0.00001 -0.00001 0.93493 A16 1.03775 -0.00001 0.00000 -0.00013 -0.00013 1.03761 A17 1.03774 -0.00001 0.00000 -0.00014 -0.00014 1.03761 A18 0.95673 -0.00001 0.00000 -0.00024 -0.00024 0.95649 A19 2.07488 -0.00001 0.00000 -0.00022 -0.00022 2.07466 A20 2.07693 0.00001 0.00000 0.00015 0.00015 2.07708 A21 2.22239 0.00000 0.00000 -0.00007 -0.00007 2.22232 A22 1.98644 0.00000 0.00000 0.00008 0.00008 1.98652 A23 2.14082 0.00000 0.00000 0.00024 0.00024 2.14107 A24 1.43546 0.00001 0.00000 0.00033 0.00033 1.43579 A25 2.28787 -0.00001 0.00000 -0.00033 -0.00033 2.28753 A26 1.49305 0.00000 0.00000 -0.00020 -0.00020 1.49285 A27 1.52004 -0.00001 0.00000 -0.00026 -0.00026 1.51978 A28 0.85945 -0.00001 0.00000 -0.00019 -0.00019 0.85926 A29 0.85168 0.00000 0.00000 0.00003 0.00003 0.85171 A30 0.76083 0.00000 0.00000 -0.00005 -0.00005 0.76078 A31 2.07692 0.00001 0.00000 0.00017 0.00017 2.07709 A32 2.07488 -0.00001 0.00000 -0.00022 -0.00022 2.07466 A33 2.22239 0.00000 0.00000 -0.00008 -0.00008 2.22231 A34 1.98645 0.00000 0.00000 0.00008 0.00008 1.98653 A35 2.28786 -0.00001 0.00000 -0.00033 -0.00033 2.28753 A36 1.52005 -0.00001 0.00000 -0.00029 -0.00029 1.51976 A37 1.49303 0.00000 0.00000 -0.00017 -0.00017 1.49286 A38 1.43545 0.00001 0.00000 0.00037 0.00037 1.43582 A39 2.14082 0.00000 0.00000 0.00025 0.00025 2.14107 A40 0.85168 0.00000 0.00000 0.00004 0.00004 0.85172 A41 0.85945 -0.00001 0.00000 -0.00019 -0.00019 0.85926 A42 0.76083 0.00000 0.00000 -0.00006 -0.00006 0.76078 A43 0.77047 0.00000 0.00000 -0.00009 -0.00009 0.77038 A44 0.77047 0.00000 0.00000 -0.00009 -0.00009 0.77038 A45 2.13797 -0.00001 0.00000 -0.00043 -0.00043 2.13754 A46 0.93493 0.00000 0.00000 0.00000 0.00000 0.93493 A47 1.03772 0.00000 0.00000 -0.00010 -0.00010 1.03762 A48 1.90990 0.00000 0.00000 -0.00037 -0.00037 1.90954 A49 1.67931 0.00001 0.00000 0.00018 0.00018 1.67950 A50 1.03772 0.00000 0.00000 -0.00011 -0.00011 1.03762 A51 0.95670 -0.00001 0.00000 -0.00019 -0.00019 0.95650 A52 1.51546 0.00000 0.00000 -0.00033 -0.00033 1.51513 A53 1.86635 0.00000 0.00000 0.00008 0.00008 1.86642 A54 1.67931 0.00001 0.00000 0.00020 0.00020 1.67951 A55 1.90991 0.00000 0.00000 -0.00040 -0.00040 1.90951 A56 1.86635 0.00000 0.00000 0.00007 0.00007 1.86642 A57 1.51546 0.00000 0.00000 -0.00036 -0.00036 1.51510 A58 2.06289 0.00000 0.00000 -0.00015 -0.00015 2.06274 A59 2.10303 0.00001 0.00000 0.00026 0.00026 2.10329 A60 2.06289 0.00000 0.00000 -0.00015 -0.00015 2.06274 A61 0.85944 -0.00001 0.00000 -0.00018 -0.00018 0.85926 A62 0.85170 0.00000 0.00000 0.00001 0.00001 0.85170 A63 2.28791 -0.00001 0.00000 -0.00040 -0.00040 2.28751 A64 0.76083 0.00000 0.00000 -0.00006 -0.00006 0.76078 A65 2.14078 0.00000 0.00000 0.00031 0.00031 2.14108 A66 1.49309 0.00000 0.00000 -0.00026 -0.00026 1.49283 A67 2.22242 0.00000 0.00000 -0.00011 -0.00011 2.22231 A68 1.43542 0.00001 0.00000 0.00038 0.00038 1.43580 A69 1.52007 -0.00001 0.00000 -0.00031 -0.00031 1.51977 A70 2.07490 -0.00001 0.00000 -0.00025 -0.00025 2.07465 A71 2.07689 0.00001 0.00000 0.00021 0.00021 2.07710 A72 1.98644 0.00000 0.00000 0.00008 0.00008 1.98652 A73 0.85170 0.00000 0.00000 0.00001 0.00001 0.85171 A74 0.85944 -0.00001 0.00000 -0.00018 -0.00018 0.85926 A75 2.28790 -0.00001 0.00000 -0.00039 -0.00039 2.28751 A76 0.76083 0.00000 0.00000 -0.00006 -0.00006 0.76078 A77 2.22242 0.00000 0.00000 -0.00013 -0.00013 2.22229 A78 1.52008 -0.00001 0.00000 -0.00034 -0.00034 1.51974 A79 1.43541 0.00001 0.00000 0.00042 0.00042 1.43583 A80 1.49308 0.00000 0.00000 -0.00023 -0.00023 1.49284 A81 2.14077 0.00000 0.00000 0.00032 0.00032 2.14109 A82 2.07688 0.00001 0.00000 0.00022 0.00022 2.07711 A83 2.07491 -0.00001 0.00000 -0.00026 -0.00026 2.07465 A84 1.98644 0.00000 0.00000 0.00008 0.00008 1.98653 D1 -2.87090 0.00000 0.00000 0.00005 0.00005 -2.87085 D2 -0.31561 0.00000 0.00000 0.00012 0.00012 -0.31550 D3 1.61256 0.00000 0.00000 -0.00018 -0.00018 1.61238 D4 0.62514 0.00000 0.00000 0.00019 0.00019 0.62533 D5 -3.10276 0.00000 0.00000 0.00026 0.00026 -3.10250 D6 -1.17459 0.00000 0.00000 -0.00004 -0.00004 -1.17463 D7 1.38808 0.00000 0.00000 0.00040 0.00040 1.38848 D8 -2.33982 0.00001 0.00000 0.00047 0.00047 -2.33935 D9 -0.41165 0.00000 0.00000 0.00017 0.00017 -0.41147 D10 1.74375 0.00001 0.00000 0.00044 0.00044 1.74418 D11 -1.98415 0.00001 0.00000 0.00051 0.00051 -1.98365 D12 -0.05598 0.00000 0.00000 0.00021 0.00021 -0.05577 D13 3.10275 0.00000 0.00000 -0.00023 -0.00023 3.10251 D14 -0.62514 0.00000 0.00000 -0.00016 -0.00016 -0.62530 D15 1.17457 0.00000 0.00000 0.00012 0.00012 1.17469 D16 0.31560 0.00000 0.00000 -0.00009 -0.00009 0.31551 D17 2.87090 0.00000 0.00000 -0.00001 -0.00001 2.87088 D18 -1.61257 0.00000 0.00000 0.00026 0.00026 -1.61231 D19 2.33981 -0.00001 0.00000 -0.00042 -0.00042 2.33938 D20 -1.38808 -0.00001 0.00000 -0.00035 -0.00035 -1.38843 D21 0.41163 0.00000 0.00000 -0.00007 -0.00007 0.41156 D22 1.98414 -0.00001 0.00000 -0.00044 -0.00044 1.98369 D23 -1.74375 -0.00001 0.00000 -0.00036 -0.00036 -1.74412 D24 0.05596 0.00000 0.00000 -0.00009 -0.00009 0.05587 D25 -2.41955 0.00000 0.00000 -0.00009 -0.00009 -2.41963 D26 2.41954 0.00000 0.00000 0.00008 0.00008 2.41963 D27 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D28 -1.69749 -0.00001 0.00000 -0.00015 -0.00015 -1.69764 D29 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14157 D30 -2.41953 0.00000 0.00000 -0.00010 -0.00010 -2.41964 D31 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14156 D32 1.69748 0.00001 0.00000 0.00022 0.00022 1.69770 D33 2.41953 0.00000 0.00000 0.00010 0.00010 2.41963 D34 -2.46245 0.00000 0.00000 -0.00007 -0.00007 -2.46251 D35 -1.43410 0.00000 0.00000 -0.00006 -0.00006 -1.43416 D36 -1.98359 0.00000 0.00000 -0.00028 -0.00028 -1.98386 D37 1.67667 0.00000 0.00000 0.00012 0.00012 1.67679 D38 2.70501 0.00000 0.00000 0.00013 0.00013 2.70514 D39 2.15553 0.00001 0.00000 -0.00009 -0.00009 2.15544 D40 2.07095 0.00000 0.00000 0.00015 0.00015 2.07110 D41 3.09930 0.00000 0.00000 0.00016 0.00016 3.09945 D42 2.54981 0.00000 0.00000 -0.00006 -0.00006 2.54975 D43 2.52982 0.00000 0.00000 0.00016 0.00016 2.52998 D44 -2.72502 0.00000 0.00000 0.00017 0.00017 -2.72485 D45 3.00869 0.00000 0.00000 -0.00005 -0.00005 3.00863 D46 -2.70502 0.00000 0.00000 -0.00010 -0.00010 -2.70513 D47 -1.67668 0.00000 0.00000 -0.00010 -0.00010 -1.67678 D48 -2.15551 -0.00001 0.00000 0.00000 0.00000 -2.15551 D49 1.43410 0.00000 0.00000 0.00009 0.00009 1.43418 D50 2.46244 0.00000 0.00000 0.00009 0.00009 2.46253 D51 1.98361 0.00000 0.00000 0.00019 0.00019 1.98380 D52 -3.09931 0.00000 0.00000 -0.00008 -0.00008 -3.09939 D53 -2.07096 0.00000 0.00000 -0.00008 -0.00008 -2.07104 D54 -2.54980 0.00000 0.00000 0.00003 0.00003 -2.54977 D55 2.72501 0.00000 0.00000 -0.00008 -0.00008 2.72492 D56 -2.52983 0.00000 0.00000 -0.00008 -0.00008 -2.52991 D57 -3.00867 0.00000 0.00000 0.00003 0.00003 -3.00864 D58 2.54984 0.00000 0.00000 -0.00009 -0.00009 2.54974 D59 3.00871 0.00000 0.00000 -0.00009 -0.00009 3.00862 D60 -1.98354 0.00000 0.00000 -0.00034 -0.00034 -1.98388 D61 2.15556 0.00001 0.00000 -0.00013 -0.00013 2.15543 D62 2.07095 0.00000 0.00000 0.00016 0.00016 2.07111 D63 2.52982 0.00000 0.00000 0.00016 0.00016 2.52999 D64 -2.46243 0.00000 0.00000 -0.00009 -0.00009 -2.46252 D65 1.67668 0.00000 0.00000 0.00012 0.00012 1.67680 D66 3.09930 0.00000 0.00000 0.00016 0.00016 3.09946 D67 -2.72502 0.00000 0.00000 0.00017 0.00017 -2.72485 D68 -1.43408 0.00000 0.00000 -0.00009 -0.00009 -1.43417 D69 2.70502 0.00001 0.00000 0.00012 0.00012 2.70514 D70 -2.02934 0.00000 0.00000 0.00007 0.00007 -2.02927 D71 -0.90287 0.00000 0.00000 0.00001 0.00001 -0.90286 D72 -2.54982 0.00000 0.00000 0.00006 0.00006 -2.54976 D73 -3.00869 0.00000 0.00000 0.00006 0.00006 -3.00863 D74 -2.15554 -0.00001 0.00000 0.00004 0.00004 -2.15550 D75 1.98356 0.00000 0.00000 0.00026 0.00026 1.98382 D76 -3.09931 0.00000 0.00000 -0.00008 -0.00008 -3.09939 D77 2.72500 0.00000 0.00000 -0.00008 -0.00008 2.72492 D78 -2.70503 -0.00001 0.00000 -0.00010 -0.00010 -2.70513 D79 1.43407 0.00000 0.00000 0.00011 0.00011 1.43419 D80 -2.07096 0.00000 0.00000 -0.00008 -0.00008 -2.07104 D81 -2.52983 0.00000 0.00000 -0.00008 -0.00008 -2.52992 D82 -1.67668 0.00000 0.00000 -0.00010 -0.00010 -1.67678 D83 2.46242 0.00000 0.00000 0.00011 0.00011 2.46253 D84 2.02933 0.00000 0.00000 -0.00001 -0.00001 2.02932 D85 0.90288 0.00000 0.00000 -0.00006 -0.00006 0.90282 D86 -0.41166 0.00000 0.00000 0.00019 0.00019 -0.41147 D87 1.38806 0.00001 0.00000 0.00043 0.00043 1.38849 D88 -2.33987 0.00001 0.00000 0.00054 0.00054 -2.33933 D89 -0.05599 0.00001 0.00000 0.00022 0.00022 -0.05576 D90 1.74372 0.00001 0.00000 0.00047 0.00047 1.74419 D91 -1.98420 0.00001 0.00000 0.00058 0.00058 -1.98362 D92 1.61259 0.00000 0.00000 -0.00022 -0.00022 1.61237 D93 -2.87089 0.00000 0.00000 0.00003 0.00003 -2.87086 D94 -0.31562 0.00000 0.00000 0.00014 0.00014 -0.31549 D95 -1.17457 0.00000 0.00000 -0.00006 -0.00006 -1.17463 D96 0.62514 0.00000 0.00000 0.00018 0.00018 0.62533 D97 -3.10278 0.00000 0.00000 0.00029 0.00029 -3.10249 D98 0.41164 0.00000 0.00000 -0.00009 -0.00009 0.41155 D99 2.33985 -0.00001 0.00000 -0.00049 -0.00049 2.33936 D100 -1.38806 -0.00001 0.00000 -0.00038 -0.00038 -1.38843 D101 0.05597 -0.00001 0.00000 -0.00011 -0.00011 0.05586 D102 1.98418 -0.00001 0.00000 -0.00051 -0.00051 1.98367 D103 -1.74373 -0.00001 0.00000 -0.00040 -0.00040 -1.74413 D104 1.17455 0.00000 0.00000 0.00014 0.00014 1.17469 D105 3.10276 0.00000 0.00000 -0.00027 -0.00027 3.10250 D106 -0.62515 0.00000 0.00000 -0.00015 -0.00015 -0.62530 D107 -1.61260 0.00000 0.00000 0.00029 0.00029 -1.61231 D108 0.31561 0.00000 0.00000 -0.00011 -0.00011 0.31550 D109 2.87089 0.00000 0.00000 0.00000 0.00000 2.87089 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.118368D-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) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8791 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R6 R(1,12) 2.7766 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6767 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7766 -DE/DX = 0.0 ! ! R9 R(2,4) 1.0742 -DE/DX = 0.0 ! ! R10 R(2,5) 1.076 -DE/DX = 0.0 ! ! R11 R(2,9) 2.6767 -DE/DX = 0.0 ! ! R12 R(2,10) 2.0201 -DE/DX = 0.0 ! ! R13 R(2,12) 2.3918 -DE/DX = 0.0 ! ! R14 R(2,13) 2.4571 -DE/DX = 0.0 ! ! R15 R(4,9) 2.7767 -DE/DX = 0.0 ! ! R16 R(4,10) 2.3918 -DE/DX = 0.0 ! ! R17 R(5,10) 2.457 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6767 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0201 -DE/DX = 0.0 ! ! R22 R(6,15) 2.4571 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3918 -DE/DX = 0.0 ! ! R24 R(7,14) 2.457 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7767 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3918 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0759 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R31 R(10,13) 1.076 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1942 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.4959 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.2187 -DE/DX = 0.0 ! ! A4 A(2,1,16) 106.936 -DE/DX = 0.0 ! ! A5 A(3,1,6) 118.1941 -DE/DX = 0.0 ! ! A6 A(3,1,9) 122.4942 -DE/DX = 0.0 ! ! A7 A(3,1,10) 109.4273 -DE/DX = 0.0 ! ! A8 A(3,1,12) 86.8269 -DE/DX = 0.0 ! ! A9 A(3,1,14) 109.4274 -DE/DX = 0.0 ! ! A10 A(3,1,16) 86.827 -DE/DX = 0.0 ! ! A11 A(6,1,10) 96.2189 -DE/DX = 0.0 ! ! A12 A(6,1,12) 106.936 -DE/DX = 0.0 ! ! A13 A(9,1,12) 44.1454 -DE/DX = 0.0 ! ! A14 A(9,1,16) 44.1454 -DE/DX = 0.0 ! ! A15 A(10,1,14) 53.568 -DE/DX = 0.0 ! ! A16 A(10,1,16) 59.4585 -DE/DX = 0.0 ! ! A17 A(12,1,14) 59.4584 -DE/DX = 0.0 ! ! A18 A(12,1,16) 54.8166 -DE/DX = 0.0 ! ! A19 A(1,2,4) 118.8817 -DE/DX = 0.0 ! ! A20 A(1,2,5) 118.9993 -DE/DX = 0.0 ! ! A21 A(1,2,13) 127.3334 -DE/DX = 0.0 ! ! A22 A(4,2,5) 113.8145 -DE/DX = 0.0 ! ! A23 A(4,2,12) 122.6602 -DE/DX = 0.0 ! ! A24 A(4,2,13) 82.2459 -DE/DX = 0.0 ! ! A25 A(5,2,9) 131.085 -DE/DX = 0.0 ! ! A26 A(5,2,12) 85.5453 -DE/DX = 0.0 ! ! A27 A(5,2,13) 87.092 -DE/DX = 0.0 ! ! A28 A(9,2,12) 49.2427 -DE/DX = 0.0 ! ! A29 A(9,2,13) 48.7977 -DE/DX = 0.0 ! ! A30 A(12,2,13) 43.5924 -DE/DX = 0.0 ! ! A31 A(1,6,7) 118.9988 -DE/DX = 0.0 ! ! A32 A(1,6,8) 118.882 -DE/DX = 0.0 ! ! A33 A(1,6,15) 127.3333 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.815 -DE/DX = 0.0 ! ! A35 A(7,6,9) 131.0847 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.0924 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5445 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2453 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.66 -DE/DX = 0.0 ! ! A40 A(9,6,15) 48.7975 -DE/DX = 0.0 ! ! A41 A(9,6,16) 49.2427 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5925 -DE/DX = 0.0 ! ! A43 A(1,9,4) 44.1445 -DE/DX = 0.0 ! ! A44 A(1,9,8) 44.1445 -DE/DX = 0.0 ! ! A45 A(1,9,11) 122.4967 -DE/DX = 0.0 ! ! A46 A(2,9,6) 53.5675 -DE/DX = 0.0 ! ! A47 A(2,9,8) 59.4572 -DE/DX = 0.0 ! ! A48 A(2,9,11) 109.4295 -DE/DX = 0.0 ! ! A49 A(2,9,14) 96.2176 -DE/DX = 0.0 ! ! A50 A(4,9,6) 59.4571 -DE/DX = 0.0 ! ! A51 A(4,9,8) 54.8147 -DE/DX = 0.0 ! ! A52 A(4,9,11) 86.8295 -DE/DX = 0.0 ! ! A53 A(4,9,14) 106.9338 -DE/DX = 0.0 ! ! A54 A(6,9,10) 96.2175 -DE/DX = 0.0 ! ! A55 A(6,9,11) 109.4295 -DE/DX = 0.0 ! ! A56 A(8,9,10) 106.9338 -DE/DX = 0.0 ! ! A57 A(8,9,11) 86.8296 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1948 -DE/DX = 0.0 ! ! A59 A(10,9,14) 120.4947 -DE/DX = 0.0 ! ! A60 A(11,9,14) 118.1947 -DE/DX = 0.0 ! ! A61 A(1,10,4) 49.2422 -DE/DX = 0.0 ! ! A62 A(1,10,5) 48.7987 -DE/DX = 0.0 ! ! A63 A(1,10,13) 131.0876 -DE/DX = 0.0 ! ! A64 A(4,10,5) 43.5924 -DE/DX = 0.0 ! ! A65 A(4,10,12) 122.6575 -DE/DX = 0.0 ! ! A66 A(4,10,13) 85.5477 -DE/DX = 0.0 ! ! A67 A(5,10,9) 127.3352 -DE/DX = 0.0 ! ! A68 A(5,10,12) 82.2435 -DE/DX = 0.0 ! ! A69 A(5,10,13) 87.0938 -DE/DX = 0.0 ! ! A70 A(9,10,12) 118.8833 -DE/DX = 0.0 ! ! A71 A(9,10,13) 118.9971 -DE/DX = 0.0 ! ! A72 A(12,10,13) 113.8144 -DE/DX = 0.0 ! ! A73 A(1,14,7) 48.7985 -DE/DX = 0.0 ! ! A74 A(1,14,8) 49.2422 -DE/DX = 0.0 ! ! A75 A(1,14,15) 131.0873 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5925 -DE/DX = 0.0 ! ! A77 A(7,14,9) 127.3351 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.0942 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2428 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5471 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.6572 -DE/DX = 0.0 ! ! A82 A(9,14,15) 118.9966 -DE/DX = 0.0 ! ! A83 A(9,14,16) 118.8837 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8148 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -164.4905 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -18.0833 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 92.3929 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 35.8178 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -177.775 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) -67.2988 -DE/DX = 0.0 ! ! D7 D(14,1,2,4) 79.5309 -DE/DX = 0.0 ! ! D8 D(14,1,2,5) -134.0619 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -23.5857 -DE/DX = 0.0 ! ! D10 D(16,1,2,4) 99.9093 -DE/DX = 0.0 ! ! D11 D(16,1,2,5) -113.6836 -DE/DX = 0.0 ! ! D12 D(16,1,2,13) -3.2074 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) 177.7742 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -35.818 -DE/DX = 0.0 ! ! D15 D(2,1,6,15) 67.2981 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 18.0825 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 164.4903 -DE/DX = 0.0 ! ! D18 D(3,1,6,15) -92.3936 -DE/DX = 0.0 ! ! D19 D(10,1,6,7) 134.0611 -DE/DX = 0.0 ! ! D20 D(10,1,6,8) -79.5311 -DE/DX = 0.0 ! ! D21 D(10,1,6,15) 23.5849 -DE/DX = 0.0 ! ! D22 D(12,1,6,7) 113.6826 -DE/DX = 0.0 ! ! D23 D(12,1,6,8) -99.9096 -DE/DX = 0.0 ! ! D24 D(12,1,6,15) 3.2065 -DE/DX = 0.0 ! ! D25 D(3,1,9,4) -138.6298 -DE/DX = 0.0 ! ! D26 D(3,1,9,8) 138.6296 -DE/DX = 0.0 ! ! D27 D(3,1,9,11) 180.0001 -DE/DX = 0.0 ! ! D28 D(12,1,9,4) -97.2588 -DE/DX = 0.0 ! ! D29 D(12,1,9,8) -179.9994 -DE/DX = 0.0 ! ! D30 D(12,1,9,11) -138.6289 -DE/DX = 0.0 ! ! D31 D(16,1,9,4) -180.0012 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) 97.2582 -DE/DX = 0.0 ! ! D33 D(16,1,9,11) 138.6287 -DE/DX = 0.0 ! ! D34 D(3,1,10,4) -141.0878 -DE/DX = 0.0 ! ! D35 D(3,1,10,5) -82.1682 -DE/DX = 0.0 ! ! D36 D(3,1,10,13) -113.6511 -DE/DX = 0.0 ! ! D37 D(6,1,10,4) 96.0662 -DE/DX = 0.0 ! ! D38 D(6,1,10,5) 154.9859 -DE/DX = 0.0 ! ! D39 D(6,1,10,13) 123.5029 -DE/DX = 0.0 ! ! D40 D(14,1,10,4) 118.6569 -DE/DX = 0.0 ! ! D41 D(14,1,10,5) 177.5765 -DE/DX = 0.0 ! ! D42 D(14,1,10,13) 146.0936 -DE/DX = 0.0 ! ! D43 D(16,1,10,4) 144.9483 -DE/DX = 0.0 ! ! D44 D(16,1,10,5) -156.1321 -DE/DX = 0.0 ! ! D45 D(16,1,10,13) 172.385 -DE/DX = 0.0 ! ! D46 D(2,1,14,7) -154.9864 -DE/DX = 0.0 ! ! D47 D(2,1,14,8) -96.0665 -DE/DX = 0.0 ! ! D48 D(2,1,14,15) -123.5018 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) 82.1677 -DE/DX = 0.0 ! ! D50 D(3,1,14,8) 141.0875 -DE/DX = 0.0 ! ! D51 D(3,1,14,15) 113.6523 -DE/DX = 0.0 ! ! D52 D(10,1,14,7) -177.5771 -DE/DX = 0.0 ! ! D53 D(10,1,14,8) -118.6573 -DE/DX = 0.0 ! ! D54 D(10,1,14,15) -146.0925 -DE/DX = 0.0 ! ! D55 D(12,1,14,7) 156.1313 -DE/DX = 0.0 ! ! D56 D(12,1,14,8) -144.9488 -DE/DX = 0.0 ! ! D57 D(12,1,14,15) -172.3841 -DE/DX = 0.0 ! ! D58 D(5,2,9,6) 146.0949 -DE/DX = 0.0 ! ! D59 D(5,2,9,8) 172.3864 -DE/DX = 0.0 ! ! D60 D(5,2,9,11) -113.6486 -DE/DX = 0.0 ! ! D61 D(5,2,9,14) 123.5046 -DE/DX = 0.0 ! ! D62 D(12,2,9,6) 118.6568 -DE/DX = 0.0 ! ! D63 D(12,2,9,8) 144.9483 -DE/DX = 0.0 ! ! D64 D(12,2,9,11) -141.0868 -DE/DX = 0.0 ! ! D65 D(12,2,9,14) 96.0664 -DE/DX = 0.0 ! ! D66 D(13,2,9,6) 177.5766 -DE/DX = 0.0 ! ! D67 D(13,2,9,8) -156.1319 -DE/DX = 0.0 ! ! D68 D(13,2,9,11) -82.1669 -DE/DX = 0.0 ! ! D69 D(13,2,9,14) 154.9863 -DE/DX = 0.0 ! ! D70 D(10,2,12,1) -116.2727 -DE/DX = 0.0 ! ! D71 D(2,4,9,10) -51.7304 -DE/DX = 0.0 ! ! D72 D(7,6,9,2) -146.0939 -DE/DX = 0.0 ! ! D73 D(7,6,9,4) -172.3855 -DE/DX = 0.0 ! ! D74 D(7,6,9,10) -123.5034 -DE/DX = 0.0 ! ! D75 D(7,6,9,11) 113.6498 -DE/DX = 0.0 ! ! D76 D(15,6,9,2) -177.5772 -DE/DX = 0.0 ! ! D77 D(15,6,9,4) 156.1312 -DE/DX = 0.0 ! ! D78 D(15,6,9,10) -154.9868 -DE/DX = 0.0 ! ! D79 D(15,6,9,11) 82.1664 -DE/DX = 0.0 ! ! D80 D(16,6,9,2) -118.6572 -DE/DX = 0.0 ! ! D81 D(16,6,9,4) -144.9488 -DE/DX = 0.0 ! ! D82 D(16,6,9,10) -96.0668 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) 141.0864 -DE/DX = 0.0 ! ! D84 D(14,6,16,1) 116.272 -DE/DX = 0.0 ! ! D85 D(6,8,9,14) 51.731 -DE/DX = 0.0 ! ! D86 D(6,9,10,5) -23.5861 -DE/DX = 0.0 ! ! D87 D(6,9,10,12) 79.5298 -DE/DX = 0.0 ! ! D88 D(6,9,10,13) -134.0644 -DE/DX = 0.0 ! ! D89 D(8,9,10,5) -3.2079 -DE/DX = 0.0 ! ! D90 D(8,9,10,12) 99.908 -DE/DX = 0.0 ! ! D91 D(8,9,10,13) -113.6862 -DE/DX = 0.0 ! ! D92 D(11,9,10,5) 92.3944 -DE/DX = 0.0 ! ! D93 D(11,9,10,12) -164.4897 -DE/DX = 0.0 ! ! D94 D(11,9,10,13) -18.0839 -DE/DX = 0.0 ! ! D95 D(14,9,10,5) -67.2977 -DE/DX = 0.0 ! ! D96 D(14,9,10,12) 35.8181 -DE/DX = 0.0 ! ! D97 D(14,9,10,13) -177.776 -DE/DX = 0.0 ! ! D98 D(2,9,14,7) 23.5854 -DE/DX = 0.0 ! ! D99 D(2,9,14,15) 134.0637 -DE/DX = 0.0 ! ! D100 D(2,9,14,16) -79.5298 -DE/DX = 0.0 ! ! D101 D(4,9,14,7) 3.207 -DE/DX = 0.0 ! ! D102 D(4,9,14,15) 113.6853 -DE/DX = 0.0 ! ! D103 D(4,9,14,16) -99.9082 -DE/DX = 0.0 ! ! D104 D(10,9,14,7) 67.297 -DE/DX = 0.0 ! ! D105 D(10,9,14,15) 177.7753 -DE/DX = 0.0 ! ! D106 D(10,9,14,16) -35.8182 -DE/DX = 0.0 ! ! D107 D(11,9,14,7) -92.3952 -DE/DX = 0.0 ! ! D108 D(11,9,14,15) 18.0831 -DE/DX = 0.0 ! ! D109 D(11,9,14,16) 164.4896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885027 2.846737 0.453757 2 6 0 -2.091514 2.207544 0.196799 3 1 0 -0.884449 3.919900 0.529772 4 1 0 -2.164084 1.149070 0.365172 5 1 0 -3.010777 2.739103 0.370361 6 6 0 0.320846 2.206217 0.197219 7 1 0 1.240630 2.736777 0.371092 8 1 0 0.392201 1.147664 0.365617 9 6 0 -0.885345 1.475488 -2.077818 10 6 0 -2.091214 2.116016 -1.821250 11 1 0 -0.885924 0.402329 -2.153880 12 1 0 -2.162580 3.174575 -1.989607 13 1 0 -3.010989 1.585457 -1.995172 14 6 0 0.321143 2.114684 -1.820836 15 1 0 1.240387 1.583097 -1.994435 16 1 0 0.393744 3.173163 -1.989167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389318 0.000000 3 H 1.075852 2.121329 0.000000 4 H 2.127418 1.074236 3.056478 0.000000 5 H 2.130107 1.075976 2.437409 1.801422 0.000000 6 C 1.389319 2.412360 2.121329 2.705669 3.378411 7 H 2.130104 3.378409 2.437400 3.756717 4.251408 8 H 2.127423 2.705676 3.056481 2.556285 3.756722 9 C 2.879096 2.676683 3.574168 2.776675 3.479622 10 C 2.676658 2.020124 3.199622 2.391806 2.457030 11 H 3.574200 3.199678 4.424398 2.921804 4.043180 12 H 2.776625 2.391772 2.921711 3.106068 2.545295 13 H 3.479626 2.457065 4.043159 2.545370 2.631853 14 C 2.676662 3.146488 3.199627 3.447810 4.036451 15 H 3.479628 4.036459 4.043167 4.164918 5.000101 16 H 2.776632 3.447807 2.921720 4.022729 4.164919 6 7 8 9 10 6 C 0.000000 7 H 1.075978 0.000000 8 H 1.074236 1.801428 0.000000 9 C 2.676687 3.479623 2.776683 0.000000 10 C 3.146488 4.036445 3.447817 1.389324 0.000000 11 H 3.199683 4.043187 2.921813 1.075851 2.121341 12 H 3.447801 4.164901 4.022729 2.127441 1.074237 13 H 4.036465 5.000100 4.164936 2.130090 1.075978 14 C 2.020130 2.457031 2.391810 1.389325 2.412357 15 H 2.457067 2.631861 2.545362 2.130087 3.378396 16 H 2.391774 2.545284 3.106068 2.127447 2.705692 11 12 13 14 15 11 H 0.000000 12 H 3.056499 0.000000 13 H 2.437392 1.801423 0.000000 14 C 2.121341 2.705685 3.378398 0.000000 15 H 2.437383 3.756728 4.251376 1.075979 0.000000 16 H 3.056502 2.556324 3.756734 1.074237 1.801428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412532 -0.000001 0.277540 2 6 0 -0.976875 1.206178 -0.256819 3 1 0 -1.804705 -0.000001 1.279367 4 1 0 -0.822375 1.278136 -1.317448 5 1 0 -1.300871 2.125704 0.198399 6 6 0 -0.976874 -1.206182 -0.256817 7 1 0 -1.300865 -2.125704 0.198416 8 1 0 -0.822375 -1.278149 -1.317447 9 6 0 1.412549 0.000003 -0.277538 10 6 0 0.976860 1.206180 0.256818 11 1 0 1.804765 0.000005 -1.279347 12 1 0 0.822320 1.278158 1.317441 13 1 0 1.300898 2.125693 -0.198400 14 6 0 0.976867 -1.206177 0.256816 15 1 0 1.300907 -2.125683 -0.198417 16 1 0 0.822326 -1.278166 1.317438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907455 4.0341766 2.4717932 ********************************************************************** 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 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03222 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65470 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52885 -0.50797 -0.50752 -0.50294 Alpha occ. eigenvalues -- -0.47903 -0.33717 -0.28102 Alpha virt. eigenvalues -- 0.14407 0.20687 0.28002 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33096 0.34116 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53022 0.53982 Alpha virt. eigenvalues -- 0.57305 0.57353 0.88000 0.88843 0.89378 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06948 1.07130 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12137 1.14701 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28946 1.29579 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34295 1.38374 1.40631 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48849 1.61271 1.62722 1.67692 Alpha virt. eigenvalues -- 1.77732 1.95862 2.00054 2.28245 2.30817 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303789 0.438435 0.407697 -0.049700 -0.044489 0.438438 2 C 0.438435 5.373278 -0.042372 0.397086 0.387636 -0.112860 3 H 0.407697 -0.042372 0.468706 0.002273 -0.002378 -0.042372 4 H -0.049700 0.397086 0.002273 0.474371 -0.024081 0.000555 5 H -0.044489 0.387636 -0.002378 -0.024081 0.471781 0.003387 6 C 0.438438 -0.112860 -0.042372 0.000555 0.003387 5.373276 7 H -0.044490 0.003387 -0.002378 -0.000042 -0.000062 0.387636 8 H -0.049699 0.000555 0.002273 0.001853 -0.000042 0.397086 9 C -0.052658 -0.055835 0.000010 -0.006397 0.001085 -0.055834 10 C -0.055839 0.093296 0.000217 -0.021035 -0.010549 -0.018443 11 H 0.000010 0.000217 0.000004 0.000398 -0.000016 0.000217 12 H -0.006398 -0.021039 0.000398 0.000961 -0.000564 0.000461 13 H 0.001085 -0.010547 -0.000016 -0.000564 -0.000292 0.000187 14 C -0.055838 -0.018443 0.000217 0.000461 0.000187 0.093292 15 H 0.001085 0.000187 -0.000016 -0.000011 0.000000 -0.010547 16 H -0.006398 0.000461 0.000398 -0.000005 -0.000011 -0.021038 7 8 9 10 11 12 1 C -0.044490 -0.049699 -0.052658 -0.055839 0.000010 -0.006398 2 C 0.003387 0.000555 -0.055835 0.093296 0.000217 -0.021039 3 H -0.002378 0.002273 0.000010 0.000217 0.000004 0.000398 4 H -0.000042 0.001853 -0.006397 -0.021035 0.000398 0.000961 5 H -0.000062 -0.000042 0.001085 -0.010549 -0.000016 -0.000564 6 C 0.387636 0.397086 -0.055834 -0.018443 0.000217 0.000461 7 H 0.471781 -0.024080 0.001085 0.000187 -0.000016 -0.000011 8 H -0.024080 0.474369 -0.006396 0.000461 0.000398 -0.000005 9 C 0.001085 -0.006396 5.303778 0.438434 0.407699 -0.049696 10 C 0.000187 0.000461 0.438434 5.373281 -0.042371 0.397087 11 H -0.000016 0.000398 0.407699 -0.042371 0.468700 0.002273 12 H -0.000011 -0.000005 -0.049696 0.397087 0.002273 0.474370 13 H 0.000000 -0.000011 -0.044492 0.387635 -0.002378 -0.024081 14 C -0.010549 -0.021035 0.438438 -0.112862 -0.042371 0.000554 15 H -0.000292 -0.000564 -0.044493 0.003387 -0.002378 -0.000042 16 H -0.000564 0.000961 -0.049695 0.000555 0.002272 0.001852 13 14 15 16 1 C 0.001085 -0.055838 0.001085 -0.006398 2 C -0.010547 -0.018443 0.000187 0.000461 3 H -0.000016 0.000217 -0.000016 0.000398 4 H -0.000564 0.000461 -0.000011 -0.000005 5 H -0.000292 0.000187 0.000000 -0.000011 6 C 0.000187 0.093292 -0.010547 -0.021038 7 H 0.000000 -0.010549 -0.000292 -0.000564 8 H -0.000011 -0.021035 -0.000564 0.000961 9 C -0.044492 0.438438 -0.044493 -0.049695 10 C 0.387635 -0.112862 0.003387 0.000555 11 H -0.002378 -0.042371 -0.002378 0.002272 12 H -0.024081 0.000554 -0.000042 0.001852 13 H 0.471787 0.003387 -0.000062 -0.000042 14 C 0.003387 5.373278 0.387635 0.397087 15 H -0.000062 0.387635 0.471788 -0.024081 16 H -0.000042 0.397087 -0.024081 0.474368 Mulliken atomic charges: 1 1 C -0.225030 2 C -0.433442 3 H 0.207341 4 H 0.223877 5 H 0.218410 6 C -0.433441 7 H 0.218410 8 H 0.223877 9 C -0.225034 10 C -0.433441 11 H 0.207343 12 H 0.223879 13 H 0.218406 14 C -0.433440 15 H 0.218405 16 H 0.223879 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017689 2 C 0.008845 6 C 0.008846 9 C -0.017690 10 C 0.008844 14 C 0.008845 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3735 YY= -35.6430 ZZ= -36.8775 XY= 0.0000 XZ= -2.0290 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4088 YY= 3.3217 ZZ= 2.0872 XY= 0.0000 XZ= -2.0290 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.0001 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0001 XXZ= -0.0006 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5889 YYYY= -308.2377 ZZZZ= -86.4915 XXXY= -0.0001 XXXZ= -13.2549 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6613 ZZZY= 0.0000 XXYY= -111.4746 XXZZ= -73.4593 YYZZ= -68.8236 XXYZ= 0.0000 YYXZ= -4.0266 ZZXY= 0.0000 N-N= 2.317636715989D+02 E-N=-1.001868104267D+03 KE= 2.312267093383D+02 1|1|UNPC-CHWS-128|FTS|RHF|3-21G|C6H10|JL5810|05-Mar-2013|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair TS HF 3-21G opt imisation frequency||0,1|C,-0.8850269784,2.8467373863,0.4537568252|C,- 2.0915136485,2.2075440491,0.1967993787|H,-0.8844493705,3.9198999762,0. 5297719823|H,-2.1640838512,1.149070066,0.3651721597|H,-3.0107772641,2. 7391031713,0.3703613099|C,0.3208462378,2.2062169377,0.1972188626|H,1.2 406297813,2.7367771101,0.3710915765|H,0.3922006788,1.1476642266,0.3656 170941|C,-0.8853451242,1.4754881623,-2.0778181556|C,-2.0912135466,2.11 60161428,-1.8212499534|H,-0.8859240876,0.4023290421,-2.1538798796|H,-2 .1625796997,3.1745751343,-1.9896072297|H,-3.0109888956,1.5854572664,-1 .9951721849|C,0.3211425979,2.1146843097,-1.820836134|H,1.2403868743,1. 5830972015,-1.9944348558|H,0.3937437963,3.1731634875,-1.9891674359||Ve rsion=EM64W-G09RevC.01|State=1-A|HF=-231.6193224|RMSD=2.615e-009|RMSF= 2.289e-005|Dipole=0.0000002,0.0000007,0.0000018|Quadrupole=2.4695847,1 .9151828,-4.3847676,-0.0002448,0.0009931,-0.3435458|PG=C01 [X(C6H10)]| |@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 10:45:48 2013. 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: H:\3rdyearlabsmod3\Chair_TS\Chair_TS_HF_3_21G_opt_freq.chk ---------------------------------------- Chair TS HF 3-21G optimisation frequency ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8850269784,2.8467373863,0.4537568252 C,0,-2.0915136485,2.2075440491,0.1967993787 H,0,-0.8844493705,3.9198999762,0.5297719823 H,0,-2.1640838512,1.149070066,0.3651721597 H,0,-3.0107772641,2.7391031713,0.3703613099 C,0,0.3208462378,2.2062169377,0.1972188626 H,0,1.2406297813,2.7367771101,0.3710915765 H,0,0.3922006788,1.1476642266,0.3656170941 C,0,-0.8853451242,1.4754881623,-2.0778181556 C,0,-2.0912135466,2.1160161428,-1.8212499534 H,0,-0.8859240876,0.4023290421,-2.1538798796 H,0,-2.1625796997,3.1745751343,-1.9896072297 H,0,-3.0109888956,1.5854572664,-1.9951721849 C,0,0.3211425979,2.1146843097,-1.820836134 H,0,1.2403868743,1.5830972015,-1.9944348558 H,0,0.3937437963,3.1731634875,-1.9891674359 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) 1.0759 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8791 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6767 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.7766 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6767 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.7766 calculate D2E/DX2 analytically ! ! R9 R(2,4) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(2,5) 1.076 calculate D2E/DX2 analytically ! ! R11 R(2,9) 2.6767 calculate D2E/DX2 analytically ! ! R12 R(2,10) 2.0201 calculate D2E/DX2 analytically ! ! R13 R(2,12) 2.3918 calculate D2E/DX2 analytically ! ! R14 R(2,13) 2.4571 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.7767 calculate D2E/DX2 analytically ! ! R16 R(4,10) 2.3918 calculate D2E/DX2 analytically ! ! R17 R(5,10) 2.457 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.6767 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0201 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.4571 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.3918 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.457 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.7767 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.3918 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0759 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(10,12) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(10,13) 1.076 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1942 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.4959 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.2187 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 106.936 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 118.1941 calculate D2E/DX2 analytically ! ! A6 A(3,1,9) 122.4942 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 109.4273 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 86.8269 calculate D2E/DX2 analytically ! ! A9 A(3,1,14) 109.4274 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 86.827 calculate D2E/DX2 analytically ! ! A11 A(6,1,10) 96.2189 calculate D2E/DX2 analytically ! ! A12 A(6,1,12) 106.936 calculate D2E/DX2 analytically ! ! A13 A(9,1,12) 44.1454 calculate D2E/DX2 analytically ! ! A14 A(9,1,16) 44.1454 calculate D2E/DX2 analytically ! ! A15 A(10,1,14) 53.568 calculate D2E/DX2 analytically ! ! A16 A(10,1,16) 59.4585 calculate D2E/DX2 analytically ! ! A17 A(12,1,14) 59.4584 calculate D2E/DX2 analytically ! ! A18 A(12,1,16) 54.8166 calculate D2E/DX2 analytically ! ! A19 A(1,2,4) 118.8817 calculate D2E/DX2 analytically ! ! A20 A(1,2,5) 118.9993 calculate D2E/DX2 analytically ! ! A21 A(1,2,13) 127.3334 calculate D2E/DX2 analytically ! ! A22 A(4,2,5) 113.8145 calculate D2E/DX2 analytically ! ! A23 A(4,2,12) 122.6602 calculate D2E/DX2 analytically ! ! A24 A(4,2,13) 82.2459 calculate D2E/DX2 analytically ! ! A25 A(5,2,9) 131.085 calculate D2E/DX2 analytically ! ! A26 A(5,2,12) 85.5453 calculate D2E/DX2 analytically ! ! A27 A(5,2,13) 87.092 calculate D2E/DX2 analytically ! ! A28 A(9,2,12) 49.2427 calculate D2E/DX2 analytically ! ! A29 A(9,2,13) 48.7977 calculate D2E/DX2 analytically ! ! A30 A(12,2,13) 43.5924 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 118.9988 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 118.882 calculate D2E/DX2 analytically ! ! A33 A(1,6,15) 127.3333 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.815 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 131.0847 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 87.0924 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 85.5445 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 82.2453 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 122.66 calculate D2E/DX2 analytically ! ! A40 A(9,6,15) 48.7975 calculate D2E/DX2 analytically ! ! A41 A(9,6,16) 49.2427 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.5925 calculate D2E/DX2 analytically ! ! A43 A(1,9,4) 44.1445 calculate D2E/DX2 analytically ! ! A44 A(1,9,8) 44.1445 calculate D2E/DX2 analytically ! ! A45 A(1,9,11) 122.4967 calculate D2E/DX2 analytically ! ! A46 A(2,9,6) 53.5675 calculate D2E/DX2 analytically ! ! A47 A(2,9,8) 59.4572 calculate D2E/DX2 analytically ! ! A48 A(2,9,11) 109.4295 calculate D2E/DX2 analytically ! ! A49 A(2,9,14) 96.2176 calculate D2E/DX2 analytically ! ! A50 A(4,9,6) 59.4571 calculate D2E/DX2 analytically ! ! A51 A(4,9,8) 54.8147 calculate D2E/DX2 analytically ! ! A52 A(4,9,11) 86.8295 calculate D2E/DX2 analytically ! ! A53 A(4,9,14) 106.9338 calculate D2E/DX2 analytically ! ! A54 A(6,9,10) 96.2175 calculate D2E/DX2 analytically ! ! A55 A(6,9,11) 109.4295 calculate D2E/DX2 analytically ! ! A56 A(8,9,10) 106.9338 calculate D2E/DX2 analytically ! ! A57 A(8,9,11) 86.8296 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 118.1948 calculate D2E/DX2 analytically ! ! A59 A(10,9,14) 120.4947 calculate D2E/DX2 analytically ! ! A60 A(11,9,14) 118.1947 calculate D2E/DX2 analytically ! ! A61 A(1,10,4) 49.2422 calculate D2E/DX2 analytically ! ! A62 A(1,10,5) 48.7987 calculate D2E/DX2 analytically ! ! A63 A(1,10,13) 131.0876 calculate D2E/DX2 analytically ! ! A64 A(4,10,5) 43.5924 calculate D2E/DX2 analytically ! ! A65 A(4,10,12) 122.6575 calculate D2E/DX2 analytically ! ! A66 A(4,10,13) 85.5477 calculate D2E/DX2 analytically ! ! A67 A(5,10,9) 127.3352 calculate D2E/DX2 analytically ! ! A68 A(5,10,12) 82.2435 calculate D2E/DX2 analytically ! ! A69 A(5,10,13) 87.0938 calculate D2E/DX2 analytically ! ! A70 A(9,10,12) 118.8833 calculate D2E/DX2 analytically ! ! A71 A(9,10,13) 118.9971 calculate D2E/DX2 analytically ! ! A72 A(12,10,13) 113.8144 calculate D2E/DX2 analytically ! ! A73 A(1,14,7) 48.7985 calculate D2E/DX2 analytically ! ! A74 A(1,14,8) 49.2422 calculate D2E/DX2 analytically ! ! A75 A(1,14,15) 131.0873 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.5925 calculate D2E/DX2 analytically ! ! A77 A(7,14,9) 127.3351 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 87.0942 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 82.2428 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 85.5471 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 122.6572 calculate D2E/DX2 analytically ! ! A82 A(9,14,15) 118.9966 calculate D2E/DX2 analytically ! ! A83 A(9,14,16) 118.8837 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 113.8148 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -164.4905 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -18.0833 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 92.3929 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 35.8178 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) -177.775 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,13) -67.2988 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,4) 79.5309 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,5) -134.0619 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,13) -23.5857 calculate D2E/DX2 analytically ! ! D10 D(16,1,2,4) 99.9093 calculate D2E/DX2 analytically ! ! D11 D(16,1,2,5) -113.6836 calculate D2E/DX2 analytically ! ! D12 D(16,1,2,13) -3.2074 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 177.7742 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) -35.818 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,15) 67.2981 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 18.0825 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 164.4903 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,15) -92.3936 calculate D2E/DX2 analytically ! ! D19 D(10,1,6,7) 134.0611 calculate D2E/DX2 analytically ! ! D20 D(10,1,6,8) -79.5311 calculate D2E/DX2 analytically ! ! D21 D(10,1,6,15) 23.5849 calculate D2E/DX2 analytically ! ! D22 D(12,1,6,7) 113.6826 calculate D2E/DX2 analytically ! ! D23 D(12,1,6,8) -99.9096 calculate D2E/DX2 analytically ! ! D24 D(12,1,6,15) 3.2065 calculate D2E/DX2 analytically ! ! D25 D(3,1,9,4) -138.6298 calculate D2E/DX2 analytically ! ! D26 D(3,1,9,8) 138.6296 calculate D2E/DX2 analytically ! ! D27 D(3,1,9,11) -179.9999 calculate D2E/DX2 analytically ! ! D28 D(12,1,9,4) -97.2588 calculate D2E/DX2 analytically ! ! D29 D(12,1,9,8) -179.9994 calculate D2E/DX2 analytically ! ! D30 D(12,1,9,11) -138.6289 calculate D2E/DX2 analytically ! ! D31 D(16,1,9,4) 179.9988 calculate D2E/DX2 analytically ! ! D32 D(16,1,9,8) 97.2582 calculate D2E/DX2 analytically ! ! D33 D(16,1,9,11) 138.6287 calculate D2E/DX2 analytically ! ! D34 D(3,1,10,4) -141.0878 calculate D2E/DX2 analytically ! ! D35 D(3,1,10,5) -82.1682 calculate D2E/DX2 analytically ! ! D36 D(3,1,10,13) -113.6511 calculate D2E/DX2 analytically ! ! D37 D(6,1,10,4) 96.0662 calculate D2E/DX2 analytically ! ! D38 D(6,1,10,5) 154.9859 calculate D2E/DX2 analytically ! ! D39 D(6,1,10,13) 123.5029 calculate D2E/DX2 analytically ! ! D40 D(14,1,10,4) 118.6569 calculate D2E/DX2 analytically ! ! D41 D(14,1,10,5) 177.5765 calculate D2E/DX2 analytically ! ! D42 D(14,1,10,13) 146.0936 calculate D2E/DX2 analytically ! ! D43 D(16,1,10,4) 144.9483 calculate D2E/DX2 analytically ! ! D44 D(16,1,10,5) -156.1321 calculate D2E/DX2 analytically ! ! D45 D(16,1,10,13) 172.385 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,7) -154.9864 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,8) -96.0665 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,15) -123.5018 calculate D2E/DX2 analytically ! ! D49 D(3,1,14,7) 82.1677 calculate D2E/DX2 analytically ! ! D50 D(3,1,14,8) 141.0875 calculate D2E/DX2 analytically ! ! D51 D(3,1,14,15) 113.6523 calculate D2E/DX2 analytically ! ! D52 D(10,1,14,7) -177.5771 calculate D2E/DX2 analytically ! ! D53 D(10,1,14,8) -118.6573 calculate D2E/DX2 analytically ! ! D54 D(10,1,14,15) -146.0925 calculate D2E/DX2 analytically ! ! D55 D(12,1,14,7) 156.1313 calculate D2E/DX2 analytically ! ! D56 D(12,1,14,8) -144.9488 calculate D2E/DX2 analytically ! ! D57 D(12,1,14,15) -172.3841 calculate D2E/DX2 analytically ! ! D58 D(5,2,9,6) 146.0949 calculate D2E/DX2 analytically ! ! D59 D(5,2,9,8) 172.3864 calculate D2E/DX2 analytically ! ! D60 D(5,2,9,11) -113.6486 calculate D2E/DX2 analytically ! ! D61 D(5,2,9,14) 123.5046 calculate D2E/DX2 analytically ! ! D62 D(12,2,9,6) 118.6568 calculate D2E/DX2 analytically ! ! D63 D(12,2,9,8) 144.9483 calculate D2E/DX2 analytically ! ! D64 D(12,2,9,11) -141.0868 calculate D2E/DX2 analytically ! ! D65 D(12,2,9,14) 96.0664 calculate D2E/DX2 analytically ! ! D66 D(13,2,9,6) 177.5766 calculate D2E/DX2 analytically ! ! D67 D(13,2,9,8) -156.1319 calculate D2E/DX2 analytically ! ! D68 D(13,2,9,11) -82.1669 calculate D2E/DX2 analytically ! ! D69 D(13,2,9,14) 154.9863 calculate D2E/DX2 analytically ! ! D70 D(10,2,12,1) -116.2727 calculate D2E/DX2 analytically ! ! D71 D(2,4,9,10) -51.7304 calculate D2E/DX2 analytically ! ! D72 D(7,6,9,2) -146.0939 calculate D2E/DX2 analytically ! ! D73 D(7,6,9,4) -172.3855 calculate D2E/DX2 analytically ! ! D74 D(7,6,9,10) -123.5034 calculate D2E/DX2 analytically ! ! D75 D(7,6,9,11) 113.6498 calculate D2E/DX2 analytically ! ! D76 D(15,6,9,2) -177.5772 calculate D2E/DX2 analytically ! ! D77 D(15,6,9,4) 156.1312 calculate D2E/DX2 analytically ! ! D78 D(15,6,9,10) -154.9868 calculate D2E/DX2 analytically ! ! D79 D(15,6,9,11) 82.1664 calculate D2E/DX2 analytically ! ! D80 D(16,6,9,2) -118.6572 calculate D2E/DX2 analytically ! ! D81 D(16,6,9,4) -144.9488 calculate D2E/DX2 analytically ! ! D82 D(16,6,9,10) -96.0668 calculate D2E/DX2 analytically ! ! D83 D(16,6,9,11) 141.0864 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,1) 116.272 calculate D2E/DX2 analytically ! ! D85 D(6,8,9,14) 51.731 calculate D2E/DX2 analytically ! ! D86 D(6,9,10,5) -23.5861 calculate D2E/DX2 analytically ! ! D87 D(6,9,10,12) 79.5298 calculate D2E/DX2 analytically ! ! D88 D(6,9,10,13) -134.0644 calculate D2E/DX2 analytically ! ! D89 D(8,9,10,5) -3.2079 calculate D2E/DX2 analytically ! ! D90 D(8,9,10,12) 99.908 calculate D2E/DX2 analytically ! ! D91 D(8,9,10,13) -113.6862 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,5) 92.3944 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,12) -164.4897 calculate D2E/DX2 analytically ! ! D94 D(11,9,10,13) -18.0839 calculate D2E/DX2 analytically ! ! D95 D(14,9,10,5) -67.2977 calculate D2E/DX2 analytically ! ! D96 D(14,9,10,12) 35.8181 calculate D2E/DX2 analytically ! ! D97 D(14,9,10,13) -177.776 calculate D2E/DX2 analytically ! ! D98 D(2,9,14,7) 23.5854 calculate D2E/DX2 analytically ! ! D99 D(2,9,14,15) 134.0637 calculate D2E/DX2 analytically ! ! D100 D(2,9,14,16) -79.5298 calculate D2E/DX2 analytically ! ! D101 D(4,9,14,7) 3.207 calculate D2E/DX2 analytically ! ! D102 D(4,9,14,15) 113.6853 calculate D2E/DX2 analytically ! ! D103 D(4,9,14,16) -99.9082 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,7) 67.297 calculate D2E/DX2 analytically ! ! D105 D(10,9,14,15) 177.7753 calculate D2E/DX2 analytically ! ! D106 D(10,9,14,16) -35.8182 calculate D2E/DX2 analytically ! ! D107 D(11,9,14,7) -92.3952 calculate D2E/DX2 analytically ! ! D108 D(11,9,14,15) 18.0831 calculate D2E/DX2 analytically ! ! D109 D(11,9,14,16) 164.4896 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 -0.885027 2.846737 0.453757 2 6 0 -2.091514 2.207544 0.196799 3 1 0 -0.884449 3.919900 0.529772 4 1 0 -2.164084 1.149070 0.365172 5 1 0 -3.010777 2.739103 0.370361 6 6 0 0.320846 2.206217 0.197219 7 1 0 1.240630 2.736777 0.371092 8 1 0 0.392201 1.147664 0.365617 9 6 0 -0.885345 1.475488 -2.077818 10 6 0 -2.091214 2.116016 -1.821250 11 1 0 -0.885924 0.402329 -2.153880 12 1 0 -2.162580 3.174575 -1.989607 13 1 0 -3.010989 1.585457 -1.995172 14 6 0 0.321143 2.114684 -1.820836 15 1 0 1.240387 1.583097 -1.994435 16 1 0 0.393744 3.173163 -1.989167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389318 0.000000 3 H 1.075852 2.121329 0.000000 4 H 2.127418 1.074236 3.056478 0.000000 5 H 2.130107 1.075976 2.437409 1.801422 0.000000 6 C 1.389319 2.412360 2.121329 2.705669 3.378411 7 H 2.130104 3.378409 2.437400 3.756717 4.251408 8 H 2.127423 2.705676 3.056481 2.556285 3.756722 9 C 2.879096 2.676683 3.574168 2.776675 3.479622 10 C 2.676658 2.020124 3.199622 2.391806 2.457030 11 H 3.574200 3.199678 4.424398 2.921804 4.043180 12 H 2.776625 2.391772 2.921711 3.106068 2.545295 13 H 3.479626 2.457065 4.043159 2.545370 2.631853 14 C 2.676662 3.146488 3.199627 3.447810 4.036451 15 H 3.479628 4.036459 4.043167 4.164918 5.000101 16 H 2.776632 3.447807 2.921720 4.022729 4.164919 6 7 8 9 10 6 C 0.000000 7 H 1.075978 0.000000 8 H 1.074236 1.801428 0.000000 9 C 2.676687 3.479623 2.776683 0.000000 10 C 3.146488 4.036445 3.447817 1.389324 0.000000 11 H 3.199683 4.043187 2.921813 1.075851 2.121341 12 H 3.447801 4.164901 4.022729 2.127441 1.074237 13 H 4.036465 5.000100 4.164936 2.130090 1.075978 14 C 2.020130 2.457031 2.391810 1.389325 2.412357 15 H 2.457067 2.631861 2.545362 2.130087 3.378396 16 H 2.391774 2.545284 3.106068 2.127447 2.705692 11 12 13 14 15 11 H 0.000000 12 H 3.056499 0.000000 13 H 2.437392 1.801423 0.000000 14 C 2.121341 2.705685 3.378398 0.000000 15 H 2.437383 3.756728 4.251376 1.075979 0.000000 16 H 3.056502 2.556324 3.756734 1.074237 1.801428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412532 -0.000001 0.277540 2 6 0 -0.976875 1.206178 -0.256819 3 1 0 -1.804705 -0.000001 1.279367 4 1 0 -0.822375 1.278136 -1.317448 5 1 0 -1.300871 2.125704 0.198399 6 6 0 -0.976874 -1.206182 -0.256817 7 1 0 -1.300865 -2.125704 0.198416 8 1 0 -0.822375 -1.278149 -1.317447 9 6 0 1.412549 0.000003 -0.277538 10 6 0 0.976860 1.206180 0.256818 11 1 0 1.804765 0.000005 -1.279347 12 1 0 0.822320 1.278158 1.317441 13 1 0 1.300898 2.125693 -0.198400 14 6 0 0.976867 -1.206177 0.256816 15 1 0 1.300907 -2.125683 -0.198417 16 1 0 0.822326 -1.278166 1.317438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907455 4.0341766 2.4717932 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 231.7636715989 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: H:\3rdyearlabsmod3\Chair_TS\Chair_TS_HF_3_21G_opt_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322404 A.U. after 1 cycles Convg = 0.5628D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.49D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.08D-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= 4.65D-08 6.64D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.81D-12 6.80D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.27D-13 1.17D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10054 -1.03222 -0.95525 -0.87201 Alpha occ. eigenvalues -- -0.76462 -0.74765 -0.65470 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52885 -0.50797 -0.50752 -0.50294 Alpha occ. eigenvalues -- -0.47903 -0.33717 -0.28102 Alpha virt. eigenvalues -- 0.14407 0.20687 0.28002 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33096 0.34116 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53022 0.53982 Alpha virt. eigenvalues -- 0.57305 0.57353 0.88000 0.88843 0.89378 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06948 1.07130 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12137 1.14701 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28946 1.29579 1.31543 1.33177 Alpha virt. eigenvalues -- 1.34295 1.38374 1.40631 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45969 1.48849 1.61271 1.62722 1.67692 Alpha virt. eigenvalues -- 1.77732 1.95862 2.00054 2.28245 2.30817 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303789 0.438435 0.407697 -0.049700 -0.044489 0.438438 2 C 0.438435 5.373278 -0.042372 0.397086 0.387636 -0.112860 3 H 0.407697 -0.042372 0.468706 0.002273 -0.002378 -0.042372 4 H -0.049700 0.397086 0.002273 0.474371 -0.024081 0.000555 5 H -0.044489 0.387636 -0.002378 -0.024081 0.471781 0.003387 6 C 0.438438 -0.112860 -0.042372 0.000555 0.003387 5.373276 7 H -0.044490 0.003387 -0.002378 -0.000042 -0.000062 0.387636 8 H -0.049699 0.000555 0.002273 0.001853 -0.000042 0.397086 9 C -0.052658 -0.055835 0.000010 -0.006397 0.001085 -0.055834 10 C -0.055839 0.093296 0.000217 -0.021035 -0.010549 -0.018443 11 H 0.000010 0.000217 0.000004 0.000398 -0.000016 0.000217 12 H -0.006398 -0.021039 0.000398 0.000961 -0.000564 0.000461 13 H 0.001085 -0.010547 -0.000016 -0.000564 -0.000292 0.000187 14 C -0.055838 -0.018443 0.000217 0.000461 0.000187 0.093293 15 H 0.001085 0.000187 -0.000016 -0.000011 0.000000 -0.010547 16 H -0.006398 0.000461 0.000398 -0.000005 -0.000011 -0.021038 7 8 9 10 11 12 1 C -0.044490 -0.049699 -0.052658 -0.055839 0.000010 -0.006398 2 C 0.003387 0.000555 -0.055835 0.093296 0.000217 -0.021039 3 H -0.002378 0.002273 0.000010 0.000217 0.000004 0.000398 4 H -0.000042 0.001853 -0.006397 -0.021035 0.000398 0.000961 5 H -0.000062 -0.000042 0.001085 -0.010549 -0.000016 -0.000564 6 C 0.387636 0.397086 -0.055834 -0.018443 0.000217 0.000461 7 H 0.471781 -0.024080 0.001085 0.000187 -0.000016 -0.000011 8 H -0.024080 0.474369 -0.006396 0.000461 0.000398 -0.000005 9 C 0.001085 -0.006396 5.303778 0.438434 0.407699 -0.049696 10 C 0.000187 0.000461 0.438434 5.373281 -0.042371 0.397087 11 H -0.000016 0.000398 0.407699 -0.042371 0.468700 0.002273 12 H -0.000011 -0.000005 -0.049696 0.397087 0.002273 0.474370 13 H 0.000000 -0.000011 -0.044492 0.387635 -0.002378 -0.024081 14 C -0.010549 -0.021035 0.438438 -0.112862 -0.042371 0.000554 15 H -0.000292 -0.000564 -0.044493 0.003387 -0.002378 -0.000042 16 H -0.000564 0.000961 -0.049695 0.000555 0.002272 0.001852 13 14 15 16 1 C 0.001085 -0.055838 0.001085 -0.006398 2 C -0.010547 -0.018443 0.000187 0.000461 3 H -0.000016 0.000217 -0.000016 0.000398 4 H -0.000564 0.000461 -0.000011 -0.000005 5 H -0.000292 0.000187 0.000000 -0.000011 6 C 0.000187 0.093293 -0.010547 -0.021038 7 H 0.000000 -0.010549 -0.000292 -0.000564 8 H -0.000011 -0.021035 -0.000564 0.000961 9 C -0.044492 0.438438 -0.044493 -0.049695 10 C 0.387635 -0.112862 0.003387 0.000555 11 H -0.002378 -0.042371 -0.002378 0.002272 12 H -0.024081 0.000554 -0.000042 0.001852 13 H 0.471787 0.003387 -0.000062 -0.000042 14 C 0.003387 5.373279 0.387635 0.397087 15 H -0.000062 0.387635 0.471788 -0.024081 16 H -0.000042 0.397087 -0.024081 0.474368 Mulliken atomic charges: 1 1 C -0.225030 2 C -0.433442 3 H 0.207341 4 H 0.223877 5 H 0.218410 6 C -0.433441 7 H 0.218410 8 H 0.223877 9 C -0.225034 10 C -0.433441 11 H 0.207343 12 H 0.223879 13 H 0.218406 14 C -0.433440 15 H 0.218405 16 H 0.223879 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017689 2 C 0.008845 6 C 0.008846 9 C -0.017690 10 C 0.008844 14 C 0.008845 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212494 2 C 0.084200 3 H 0.027475 4 H -0.009716 5 H 0.018024 6 C 0.084199 7 H 0.018024 8 H -0.009714 9 C -0.212497 10 C 0.084207 11 H 0.027479 12 H -0.009716 13 H 0.018019 14 C 0.084207 15 H 0.018018 16 H -0.009715 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185019 2 C 0.092508 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092509 7 H 0.000000 8 H 0.000000 9 C -0.185019 10 C 0.092510 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092511 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3735 YY= -35.6430 ZZ= -36.8775 XY= 0.0000 XZ= -2.0290 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4088 YY= 3.3217 ZZ= 2.0872 XY= 0.0000 XZ= -2.0290 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.0001 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0001 XXZ= -0.0006 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5889 YYYY= -308.2377 ZZZZ= -86.4915 XXXY= -0.0001 XXXZ= -13.2549 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6613 ZZZY= 0.0000 XXYY= -111.4746 XXZZ= -73.4593 YYZZ= -68.8236 XXYZ= 0.0000 YYXZ= -4.0266 ZZXY= 0.0000 N-N= 2.317636715989D+02 E-N=-1.001868104451D+03 KE= 2.312267093995D+02 Exact polarizability: 64.170 0.000 70.934 -5.814 0.000 49.755 Approx polarizability: 63.883 0.000 69.181 -7.409 0.000 45.869 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 --- -818.1027 -4.1160 -0.0002 0.0005 0.0008 1.9186 Low frequencies --- 4.6567 209.5525 396.1102 ****** 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 -- -818.1027 209.5525 396.1102 Red. masses -- 9.8807 2.2187 6.7639 Frc consts -- 3.8963 0.0574 0.6253 IR Inten -- 5.8845 1.5729 0.0000 Raman Activ -- 0.0000 0.0000 16.8549 Depolar (P) -- 0.5061 0.7500 0.3848 Depolar (U) -- 0.6721 0.8571 0.5557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 3 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 4 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 5 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 11 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 12 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 13 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2696 422.0702 497.0372 Red. masses -- 4.3766 1.9980 1.8037 Frc consts -- 0.4533 0.2097 0.2625 IR Inten -- 0.0000 6.3484 0.0000 Raman Activ -- 17.2079 0.0000 3.8777 Depolar (P) -- 0.7500 0.1568 0.5422 Depolar (U) -- 0.8571 0.2711 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 3 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 4 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 5 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 11 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 12 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 13 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.2032 574.9937 876.1616 Red. masses -- 1.5771 2.6384 1.6034 Frc consts -- 0.2592 0.5139 0.7252 IR Inten -- 1.2916 0.0000 171.9351 Raman Activ -- 0.0000 36.2406 0.0039 Depolar (P) -- 0.7369 0.7495 0.7216 Depolar (U) -- 0.8485 0.8568 0.8383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 0.22 0.00 -0.02 0.15 0.00 0.01 2 6 0.05 -0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 3 1 -0.36 0.00 -0.06 0.58 0.00 0.13 -0.32 0.00 -0.17 4 1 0.19 -0.27 0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 5 1 0.00 0.03 -0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 6 6 0.05 0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 0.00 -0.03 -0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 8 1 0.19 0.27 0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 9 6 -0.10 0.00 0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 6 0.05 0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 11 1 -0.36 0.00 -0.06 -0.58 0.00 -0.13 -0.34 0.00 -0.18 12 1 0.19 0.27 0.01 0.11 0.11 0.09 0.14 0.03 0.03 13 1 0.00 -0.03 -0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 14 6 0.05 -0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 0.00 0.03 -0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 16 1 0.19 -0.27 0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.5849 905.2823 909.6914 Red. masses -- 1.3912 1.1817 1.1449 Frc consts -- 0.6298 0.5706 0.5582 IR Inten -- 0.0689 30.2417 0.0000 Raman Activ -- 9.7502 0.0000 0.7416 Depolar (P) -- 0.7220 0.7497 0.7500 Depolar (U) -- 0.8386 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 3 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 4 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 5 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 0.31 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.26 8 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 6 -0.01 -0.03 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 11 1 -0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 12 1 0.13 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 13 1 -0.30 -0.02 -0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.26 14 6 -0.01 0.03 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 15 1 -0.30 0.02 -0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.26 16 1 0.13 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1963 1087.0591 1097.0895 Red. masses -- 1.2975 1.9476 1.2733 Frc consts -- 0.7941 1.3560 0.9030 IR Inten -- 3.4622 0.0000 38.3389 Raman Activ -- 0.0000 36.5219 0.0000 Depolar (P) -- 0.1564 0.1283 0.0526 Depolar (U) -- 0.2705 0.2274 0.0999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 3 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 4 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 5 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 6 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 8 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 11 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 12 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 13 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 14 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.4509 1135.2904 1137.4223 Red. masses -- 1.0523 1.7035 1.0262 Frc consts -- 0.7604 1.2936 0.7822 IR Inten -- 0.0000 4.2948 2.7792 Raman Activ -- 3.5648 0.0000 0.0000 Depolar (P) -- 0.7500 0.6736 0.7478 Depolar (U) -- 0.8571 0.8049 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 3 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 4 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 5 1 -0.26 -0.16 0.10 -0.31 -0.27 0.09 0.24 0.12 -0.06 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 7 1 0.26 -0.16 -0.10 -0.31 0.27 0.09 -0.24 0.12 0.06 8 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 11 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 12 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 13 1 -0.26 0.16 0.10 -0.31 0.27 0.09 -0.24 0.12 0.06 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.26 0.16 -0.10 -0.31 -0.27 0.09 0.24 0.12 -0.06 16 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9444 1222.0508 1247.4822 Red. masses -- 1.2575 1.1709 1.2330 Frc consts -- 1.0055 1.0302 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9980 12.6641 7.7053 Depolar (P) -- 0.6650 0.0869 0.7500 Depolar (U) -- 0.7988 0.1599 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 3 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 4 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 5 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 8 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 11 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 12 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 13 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 16 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.2836 1367.7217 1391.4361 Red. masses -- 1.3420 1.4594 1.8713 Frc consts -- 1.2699 1.6085 2.1346 IR Inten -- 6.2215 2.9381 0.0000 Raman Activ -- 0.0000 0.0000 23.9026 Depolar (P) -- 0.2617 0.6482 0.2111 Depolar (U) -- 0.4148 0.7866 0.3486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 3 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 4 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 5 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 11 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 12 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.7555 1414.3217 1575.1814 Red. masses -- 1.3658 1.9616 1.4010 Frc consts -- 1.6038 2.3118 2.0481 IR Inten -- 0.0000 1.1677 4.9012 Raman Activ -- 26.1038 0.0000 0.0000 Depolar (P) -- 0.7500 0.6231 0.7486 Depolar (U) -- 0.8571 0.7678 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 3 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 4 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 5 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 11 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 12 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9508 1677.6544 1679.4403 Red. masses -- 1.2444 1.4315 1.2230 Frc consts -- 1.8909 2.3739 2.0324 IR Inten -- 0.0000 0.2004 11.5310 Raman Activ -- 18.2958 0.0000 0.0000 Depolar (P) -- 0.7500 0.7420 0.7441 Depolar (U) -- 0.8571 0.8519 0.8533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 3 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 4 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 5 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 11 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 12 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 13 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6852 1731.8423 3299.2857 Red. masses -- 1.2184 2.5144 1.0604 Frc consts -- 2.0278 4.4433 6.8011 IR Inten -- 0.0000 0.0000 19.0148 Raman Activ -- 18.7671 3.3110 0.0046 Depolar (P) -- 0.7470 0.7500 0.7052 Depolar (U) -- 0.8552 0.8571 0.8271 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 3 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 4 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.25 5 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.16 6 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 8 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.26 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 11 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 12 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 13 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.11 0.32 -0.16 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.11 -0.32 -0.17 16 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.26 34 35 36 A A A Frequencies -- 3299.7814 3304.0738 3306.1459 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7929 6.8401 6.8077 IR Inten -- 0.0017 0.0002 42.1576 Raman Activ -- 48.6651 148.4433 0.0006 Depolar (P) -- 0.7500 0.2706 0.3507 Depolar (U) -- 0.8571 0.4259 0.5193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 2 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 3 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 4 1 0.05 0.01 -0.32 0.04 0.01 -0.23 -0.06 -0.02 0.34 5 1 -0.11 0.32 0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 7 1 0.11 0.32 -0.17 -0.10 -0.29 0.15 -0.11 -0.31 0.16 8 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 0.06 -0.02 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 10 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 11 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 12 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 0.06 -0.02 -0.33 13 1 -0.11 -0.32 0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.11 -0.32 -0.17 0.10 -0.29 -0.15 0.11 -0.31 -0.16 16 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 -0.06 -0.02 0.33 37 38 39 A A A Frequencies -- 3316.9041 3319.4927 3372.5662 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0347 7.4696 IR Inten -- 26.5681 0.0000 6.2790 Raman Activ -- 0.0001 320.5721 0.0001 Depolar (P) -- 0.0807 0.1409 0.7435 Depolar (U) -- 0.1493 0.2470 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 3 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 4 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 5 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 11 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 12 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 13 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.1898 3378.5586 3383.0669 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4892 7.4998 IR Inten -- 0.0001 0.0000 43.2469 Raman Activ -- 124.8980 93.2932 0.0002 Depolar (P) -- 0.6430 0.7500 0.6479 Depolar (U) -- 0.7827 0.8571 0.7863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 3 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 4 1 0.06 0.03 -0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 5 1 0.09 -0.28 -0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 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 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 11 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 12 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 13 1 -0.10 -0.28 0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.10 0.28 0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 16 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 -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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12596 447.36296 730.13439 X 0.99990 0.00000 -0.01384 Y 0.00000 1.00000 0.00000 Z 0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19361 0.11863 Rotational constants (GHZ): 4.59075 4.03418 2.47179 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.8 (Joules/Mol) 95.77313 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.91 603.23 607.26 715.12 (Kelvin) 759.97 827.29 1260.60 1261.21 1302.50 1308.84 1466.39 1564.03 1578.47 1593.37 1633.43 1636.49 1676.09 1758.26 1794.85 1823.34 1967.84 2001.96 2031.20 2034.89 2266.33 2310.60 2413.77 2416.34 2418.13 2491.73 4746.93 4747.64 4753.82 4756.80 4772.28 4776.00 4852.36 4860.46 4860.99 4867.47 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811896D-57 -57.090500 -131.455733 Total V=0 0.129303D+14 13.111609 30.190596 Vib (Bot) 0.216551D-69 -69.664441 -160.408302 Vib (Bot) 1 0.947981D+00 -0.023200 -0.053420 Vib (Bot) 2 0.451244D+00 -0.345589 -0.795747 Vib (Bot) 3 0.419032D+00 -0.377753 -0.869808 Vib (Bot) 4 0.415360D+00 -0.381575 -0.878609 Vib (Bot) 5 0.331534D+00 -0.479472 -1.104024 Vib (Bot) 6 0.303286D+00 -0.518148 -1.193080 Vib (Bot) 7 0.266343D+00 -0.574559 -1.322971 Vib (V=0) 0.344880D+01 0.537668 1.238027 Vib (V=0) 1 0.157176D+01 0.196386 0.452196 Vib (V=0) 2 0.117351D+01 0.069488 0.160003 Vib (V=0) 3 0.115237D+01 0.061592 0.141821 Vib (V=0) 4 0.115002D+01 0.060705 0.139778 Vib (V=0) 5 0.109993D+01 0.041365 0.095246 Vib (V=0) 6 0.108479D+01 0.035347 0.081389 Vib (V=0) 7 0.106651D+01 0.027967 0.064396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128275D+06 5.108144 11.761936 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001459 -0.000077480 -0.000014858 2 6 0.000018222 0.000004036 0.000020964 3 1 0.000000008 -0.000005644 -0.000003681 4 1 0.000015095 0.000002691 0.000024671 5 1 -0.000019447 0.000004638 -0.000008741 6 6 -0.000019168 0.000006978 0.000021739 7 1 0.000019015 0.000003150 -0.000008625 8 1 -0.000015181 0.000003121 0.000024668 9 6 0.000001229 0.000092607 0.000020126 10 6 0.000017527 -0.000012763 -0.000024381 11 1 0.000000031 0.000006675 0.000003797 12 1 0.000017512 -0.000004361 -0.000027035 13 1 -0.000020960 -0.000002342 0.000011794 14 6 -0.000018211 -0.000015674 -0.000025043 15 1 0.000020588 -0.000000912 0.000011786 16 1 -0.000017717 -0.000004721 -0.000027182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092607 RMS 0.000022891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022330 RMS 0.000005803 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 --- -0.02907 0.00163 0.00600 0.00601 0.00631 Eigenvalues --- 0.00775 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01621 0.01639 0.01644 0.01732 Eigenvalues --- 0.01981 0.02028 0.02182 0.02329 0.02521 Eigenvalues --- 0.02941 0.03316 0.03756 0.04682 0.06389 Eigenvalues --- 0.06652 0.06653 0.08432 0.20344 0.23352 Eigenvalues --- 0.24010 0.25621 0.26216 0.26926 0.27648 Eigenvalues --- 0.28058 0.29712 0.31581 0.32473 0.32807 Eigenvalues --- 0.38942 0.39028 Eigenvectors required to have negative eigenvalues: R21 R12 R24 R17 R22 1 0.30832 -0.30832 0.20192 -0.20192 0.20116 R14 R26 R16 R13 R23 1 -0.20116 0.12476 -0.12476 -0.12230 0.12230 Angle between quadratic step and forces= 55.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011072 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R2 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R3 2.62543 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R4 5.44070 -0.00002 0.00000 -0.00016 -0.00016 5.44054 R5 5.05815 -0.00001 0.00000 0.00019 0.00019 5.05834 R6 5.24706 0.00000 0.00000 0.00047 0.00047 5.24753 R7 5.05816 -0.00001 0.00000 0.00019 0.00019 5.05834 R8 5.24707 0.00000 0.00000 0.00045 0.00045 5.24753 R9 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R10 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R11 5.05820 -0.00001 0.00000 0.00015 0.00015 5.05834 R12 3.81748 0.00001 0.00000 0.00058 0.00058 3.81806 R13 4.51979 0.00001 0.00000 0.00091 0.00091 4.52070 R14 4.64318 0.00001 0.00000 0.00013 0.00013 4.64331 R15 5.24716 0.00000 0.00000 0.00037 0.00037 5.24753 R16 4.51986 0.00001 0.00000 0.00084 0.00084 4.52070 R17 4.64311 0.00001 0.00000 0.00020 0.00020 4.64331 R18 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R19 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R20 5.05821 -0.00001 0.00000 0.00014 0.00014 5.05834 R21 3.81749 0.00001 0.00000 0.00057 0.00057 3.81806 R22 4.64318 0.00001 0.00000 0.00012 0.00012 4.64331 R23 4.51980 0.00001 0.00000 0.00090 0.00090 4.52070 R24 4.64312 0.00001 0.00000 0.00019 0.00019 4.64331 R25 5.24717 0.00000 0.00000 0.00036 0.00036 5.24753 R26 4.51987 0.00001 0.00000 0.00083 0.00083 4.52070 R27 2.62544 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R28 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R29 2.62544 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R30 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R31 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R32 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R33 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 A1 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A2 2.10305 0.00001 0.00000 0.00009 0.00009 2.10314 A3 1.67933 0.00000 0.00000 0.00010 0.00010 1.67943 A4 1.86639 0.00000 0.00000 0.00002 0.00002 1.86640 A5 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A6 2.13793 -0.00001 0.00000 -0.00026 -0.00026 2.13767 A7 1.90987 0.00000 0.00000 -0.00024 -0.00024 1.90962 A8 1.51541 0.00000 0.00000 -0.00021 -0.00021 1.51520 A9 1.90987 0.00000 0.00000 -0.00025 -0.00025 1.90962 A10 1.51542 0.00000 0.00000 -0.00022 -0.00022 1.51520 A11 1.67934 0.00000 0.00000 0.00010 0.00010 1.67943 A12 1.86639 0.00000 0.00000 0.00002 0.00002 1.86640 A13 0.77048 -0.00001 0.00000 -0.00007 -0.00007 0.77041 A14 0.77048 -0.00001 0.00000 -0.00007 -0.00007 0.77041 A15 0.93494 0.00000 0.00000 -0.00005 -0.00005 0.93489 A16 1.03775 -0.00001 0.00000 -0.00014 -0.00014 1.03761 A17 1.03774 -0.00001 0.00000 -0.00014 -0.00014 1.03761 A18 0.95673 -0.00001 0.00000 -0.00022 -0.00022 0.95651 A19 2.07488 -0.00001 0.00000 -0.00013 -0.00013 2.07474 A20 2.07693 0.00001 0.00000 0.00015 0.00015 2.07707 A21 2.22239 0.00000 0.00000 -0.00011 -0.00011 2.22228 A22 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A23 2.14082 0.00000 0.00000 0.00009 0.00009 2.14092 A24 1.43546 0.00001 0.00000 0.00022 0.00022 1.43568 A25 2.28787 -0.00001 0.00000 -0.00023 -0.00023 2.28763 A26 1.49305 0.00000 0.00000 -0.00007 -0.00007 1.49297 A27 1.52004 -0.00001 0.00000 -0.00023 -0.00023 1.51981 A28 0.85945 -0.00001 0.00000 -0.00015 -0.00015 0.85930 A29 0.85168 0.00000 0.00000 0.00001 0.00001 0.85169 A30 0.76083 0.00000 0.00000 -0.00006 -0.00006 0.76077 A31 2.07692 0.00001 0.00000 0.00015 0.00015 2.07707 A32 2.07488 -0.00001 0.00000 -0.00014 -0.00014 2.07474 A33 2.22239 0.00000 0.00000 -0.00011 -0.00011 2.22228 A34 1.98645 0.00000 0.00000 0.00007 0.00007 1.98651 A35 2.28786 -0.00001 0.00000 -0.00023 -0.00023 2.28763 A36 1.52005 -0.00001 0.00000 -0.00024 -0.00024 1.51981 A37 1.49303 0.00000 0.00000 -0.00006 -0.00006 1.49297 A38 1.43545 0.00001 0.00000 0.00023 0.00023 1.43568 A39 2.14082 0.00000 0.00000 0.00010 0.00010 2.14092 A40 0.85168 0.00000 0.00000 0.00001 0.00001 0.85169 A41 0.85945 -0.00001 0.00000 -0.00015 -0.00015 0.85930 A42 0.76083 0.00000 0.00000 -0.00006 -0.00006 0.76077 A43 0.77047 0.00000 0.00000 -0.00006 -0.00006 0.77041 A44 0.77047 0.00000 0.00000 -0.00006 -0.00006 0.77041 A45 2.13797 -0.00001 0.00000 -0.00030 -0.00030 2.13767 A46 0.93493 0.00000 0.00000 -0.00004 -0.00004 0.93489 A47 1.03772 0.00000 0.00000 -0.00011 -0.00011 1.03761 A48 1.90990 0.00000 0.00000 -0.00028 -0.00028 1.90962 A49 1.67931 0.00001 0.00000 0.00012 0.00012 1.67943 A50 1.03772 0.00000 0.00000 -0.00011 -0.00011 1.03761 A51 0.95670 -0.00001 0.00000 -0.00018 -0.00018 0.95651 A52 1.51546 0.00000 0.00000 -0.00026 -0.00026 1.51520 A53 1.86635 0.00000 0.00000 0.00006 0.00006 1.86640 A54 1.67931 0.00001 0.00000 0.00012 0.00012 1.67943 A55 1.90991 0.00000 0.00000 -0.00028 -0.00028 1.90962 A56 1.86635 0.00000 0.00000 0.00006 0.00006 1.86640 A57 1.51546 0.00000 0.00000 -0.00026 -0.00026 1.51520 A58 2.06289 0.00000 0.00000 -0.00006 -0.00006 2.06283 A59 2.10303 0.00001 0.00000 0.00011 0.00011 2.10314 A60 2.06289 0.00000 0.00000 -0.00006 -0.00006 2.06283 A61 0.85944 -0.00001 0.00000 -0.00014 -0.00014 0.85930 A62 0.85170 0.00000 0.00000 -0.00001 -0.00001 0.85169 A63 2.28791 -0.00001 0.00000 -0.00028 -0.00028 2.28763 A64 0.76083 0.00000 0.00000 -0.00006 -0.00006 0.76077 A65 2.14078 0.00000 0.00000 0.00014 0.00014 2.14092 A66 1.49309 0.00000 0.00000 -0.00012 -0.00012 1.49297 A67 2.22242 0.00000 0.00000 -0.00014 -0.00014 2.22228 A68 1.43542 0.00001 0.00000 0.00026 0.00026 1.43568 A69 1.52007 -0.00001 0.00000 -0.00027 -0.00027 1.51981 A70 2.07490 -0.00001 0.00000 -0.00016 -0.00016 2.07474 A71 2.07689 0.00001 0.00000 0.00018 0.00018 2.07707 A72 1.98644 0.00000 0.00000 0.00008 0.00008 1.98651 A73 0.85170 0.00000 0.00000 -0.00001 -0.00001 0.85169 A74 0.85944 -0.00001 0.00000 -0.00014 -0.00014 0.85930 A75 2.28790 -0.00001 0.00000 -0.00027 -0.00027 2.28763 A76 0.76083 0.00000 0.00000 -0.00006 -0.00006 0.76077 A77 2.22242 0.00000 0.00000 -0.00014 -0.00014 2.22228 A78 1.52008 -0.00001 0.00000 -0.00027 -0.00027 1.51981 A79 1.43541 0.00001 0.00000 0.00028 0.00028 1.43568 A80 1.49308 0.00000 0.00000 -0.00010 -0.00010 1.49297 A81 2.14077 0.00000 0.00000 0.00015 0.00015 2.14092 A82 2.07688 0.00001 0.00000 0.00019 0.00019 2.07707 A83 2.07491 -0.00001 0.00000 -0.00017 -0.00017 2.07474 A84 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 D1 -2.87090 0.00000 0.00000 -0.00013 -0.00013 -2.87103 D2 -0.31561 0.00000 0.00000 0.00005 0.00005 -0.31556 D3 1.61256 0.00000 0.00000 -0.00026 -0.00026 1.61230 D4 0.62514 0.00000 0.00000 -0.00011 -0.00011 0.62503 D5 -3.10276 0.00000 0.00000 0.00008 0.00008 -3.10268 D6 -1.17459 0.00000 0.00000 -0.00023 -0.00023 -1.17482 D7 1.38808 0.00000 0.00000 0.00011 0.00011 1.38819 D8 -2.33982 0.00001 0.00000 0.00030 0.00030 -2.33952 D9 -0.41165 0.00000 0.00000 -0.00001 -0.00001 -0.41166 D10 1.74375 0.00001 0.00000 0.00013 0.00013 1.74388 D11 -1.98415 0.00001 0.00000 0.00031 0.00031 -1.98384 D12 -0.05598 0.00000 0.00000 0.00001 0.00001 -0.05597 D13 3.10275 0.00000 0.00000 -0.00006 -0.00006 3.10268 D14 -0.62514 0.00000 0.00000 0.00011 0.00011 -0.62503 D15 1.17457 0.00000 0.00000 0.00024 0.00024 1.17482 D16 0.31560 0.00000 0.00000 -0.00004 -0.00004 0.31556 D17 2.87090 0.00000 0.00000 0.00014 0.00014 2.87103 D18 -1.61257 0.00000 0.00000 0.00027 0.00027 -1.61230 D19 2.33981 -0.00001 0.00000 -0.00028 -0.00028 2.33952 D20 -1.38808 -0.00001 0.00000 -0.00011 -0.00011 -1.38819 D21 0.41163 0.00000 0.00000 0.00002 0.00002 0.41166 D22 1.98414 -0.00001 0.00000 -0.00030 -0.00030 1.98384 D23 -1.74375 -0.00001 0.00000 -0.00012 -0.00012 -1.74388 D24 0.05596 0.00000 0.00000 0.00001 0.00001 0.05597 D25 -2.41955 0.00000 0.00000 -0.00010 -0.00010 -2.41965 D26 2.41954 0.00000 0.00000 0.00010 0.00010 2.41965 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.69749 -0.00001 0.00000 -0.00022 -0.00022 -1.69770 D29 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D30 -2.41953 0.00000 0.00000 -0.00012 -0.00012 -2.41965 D31 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D32 1.69748 0.00001 0.00000 0.00023 0.00023 1.69770 D33 2.41953 0.00000 0.00000 0.00012 0.00012 2.41965 D34 -2.46245 0.00000 0.00000 -0.00013 -0.00013 -2.46258 D35 -1.43410 0.00000 0.00000 -0.00014 -0.00014 -1.43425 D36 -1.98359 0.00000 0.00000 -0.00007 -0.00007 -1.98366 D37 1.67667 0.00000 0.00000 -0.00004 -0.00004 1.67663 D38 2.70501 0.00000 0.00000 -0.00005 -0.00005 2.70496 D39 2.15553 0.00001 0.00000 0.00002 0.00002 2.15555 D40 2.07095 0.00000 0.00000 0.00002 0.00002 2.07097 D41 3.09930 0.00000 0.00000 0.00001 0.00001 3.09930 D42 2.54981 0.00000 0.00000 0.00008 0.00008 2.54989 D43 2.52982 0.00000 0.00000 0.00004 0.00004 2.52987 D44 -2.72502 0.00000 0.00000 0.00003 0.00003 -2.72499 D45 3.00869 0.00000 0.00000 0.00010 0.00010 3.00879 D46 -2.70502 0.00000 0.00000 0.00006 0.00006 -2.70496 D47 -1.67668 0.00000 0.00000 0.00005 0.00005 -1.67663 D48 -2.15551 -0.00001 0.00000 -0.00004 -0.00004 -2.15555 D49 1.43410 0.00000 0.00000 0.00015 0.00015 1.43425 D50 2.46244 0.00000 0.00000 0.00014 0.00014 2.46258 D51 1.98361 0.00000 0.00000 0.00005 0.00005 1.98366 D52 -3.09931 0.00000 0.00000 0.00000 0.00000 -3.09930 D53 -2.07096 0.00000 0.00000 -0.00001 -0.00001 -2.07097 D54 -2.54980 0.00000 0.00000 -0.00010 -0.00010 -2.54989 D55 2.72501 0.00000 0.00000 -0.00002 -0.00002 2.72499 D56 -2.52983 0.00000 0.00000 -0.00003 -0.00003 -2.52987 D57 -3.00867 0.00000 0.00000 -0.00012 -0.00012 -3.00879 D58 2.54984 0.00000 0.00000 0.00006 0.00006 2.54989 D59 3.00871 0.00000 0.00000 0.00008 0.00008 3.00879 D60 -1.98354 0.00000 0.00000 -0.00012 -0.00012 -1.98366 D61 2.15556 0.00001 0.00000 -0.00001 -0.00001 2.15555 D62 2.07095 0.00000 0.00000 0.00002 0.00002 2.07097 D63 2.52982 0.00000 0.00000 0.00004 0.00004 2.52987 D64 -2.46243 0.00000 0.00000 -0.00015 -0.00015 -2.46258 D65 1.67668 0.00000 0.00000 -0.00004 -0.00004 1.67663 D66 3.09930 0.00000 0.00000 0.00001 0.00001 3.09930 D67 -2.72502 0.00000 0.00000 0.00003 0.00003 -2.72499 D68 -1.43408 0.00000 0.00000 -0.00016 -0.00016 -1.43425 D69 2.70502 0.00001 0.00000 -0.00006 -0.00006 2.70496 D70 -2.02934 0.00000 0.00000 -0.00006 -0.00006 -2.02941 D71 -0.90287 0.00000 0.00000 0.00005 0.00005 -0.90281 D72 -2.54982 0.00000 0.00000 -0.00007 -0.00007 -2.54989 D73 -3.00869 0.00000 0.00000 -0.00009 -0.00009 -3.00879 D74 -2.15554 -0.00001 0.00000 -0.00001 -0.00001 -2.15555 D75 1.98356 0.00000 0.00000 0.00010 0.00010 1.98366 D76 -3.09931 0.00000 0.00000 0.00000 0.00000 -3.09930 D77 2.72500 0.00000 0.00000 -0.00002 -0.00002 2.72499 D78 -2.70503 -0.00001 0.00000 0.00006 0.00006 -2.70496 D79 1.43407 0.00000 0.00000 0.00017 0.00017 1.43425 D80 -2.07096 0.00000 0.00000 -0.00001 -0.00001 -2.07097 D81 -2.52983 0.00000 0.00000 -0.00003 -0.00003 -2.52987 D82 -1.67668 0.00000 0.00000 0.00005 0.00005 -1.67663 D83 2.46242 0.00000 0.00000 0.00016 0.00016 2.46258 D84 2.02933 0.00000 0.00000 0.00008 0.00008 2.02941 D85 0.90288 0.00000 0.00000 -0.00006 -0.00006 0.90281 D86 -0.41166 0.00000 0.00000 0.00000 0.00000 -0.41166 D87 1.38806 0.00001 0.00000 0.00013 0.00013 1.38819 D88 -2.33987 0.00001 0.00000 0.00034 0.00034 -2.33952 D89 -0.05599 0.00001 0.00000 0.00002 0.00002 -0.05597 D90 1.74372 0.00001 0.00000 0.00015 0.00015 1.74388 D91 -1.98420 0.00001 0.00000 0.00036 0.00036 -1.98384 D92 1.61259 0.00000 0.00000 -0.00028 -0.00028 1.61230 D93 -2.87089 0.00000 0.00000 -0.00015 -0.00015 -2.87103 D94 -0.31562 0.00000 0.00000 0.00006 0.00006 -0.31556 D95 -1.17457 0.00000 0.00000 -0.00025 -0.00025 -1.17482 D96 0.62514 0.00000 0.00000 -0.00011 -0.00011 0.62503 D97 -3.10278 0.00000 0.00000 0.00009 0.00009 -3.10268 D98 0.41164 0.00000 0.00000 0.00001 0.00001 0.41166 D99 2.33985 -0.00001 0.00000 -0.00033 -0.00033 2.33952 D100 -1.38806 -0.00001 0.00000 -0.00013 -0.00013 -1.38819 D101 0.05597 -0.00001 0.00000 0.00000 0.00000 0.05597 D102 1.98418 -0.00001 0.00000 -0.00034 -0.00034 1.98384 D103 -1.74373 -0.00001 0.00000 -0.00015 -0.00015 -1.74388 D104 1.17455 0.00000 0.00000 0.00026 0.00026 1.17482 D105 3.10276 0.00000 0.00000 -0.00008 -0.00008 3.10268 D106 -0.62515 0.00000 0.00000 0.00011 0.00011 -0.62503 D107 -1.61260 0.00000 0.00000 0.00030 0.00030 -1.61230 D108 0.31561 0.00000 0.00000 -0.00005 -0.00005 0.31556 D109 2.87089 0.00000 0.00000 0.00015 0.00015 2.87103 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-7.411185D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8791 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6767 -DE/DX = 0.0 ! ! R6 R(1,12) 2.7766 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6767 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7766 -DE/DX = 0.0 ! ! R9 R(2,4) 1.0742 -DE/DX = 0.0 ! ! R10 R(2,5) 1.076 -DE/DX = 0.0 ! ! R11 R(2,9) 2.6767 -DE/DX = 0.0 ! ! R12 R(2,10) 2.0201 -DE/DX = 0.0 ! ! R13 R(2,12) 2.3918 -DE/DX = 0.0 ! ! R14 R(2,13) 2.4571 -DE/DX = 0.0 ! ! R15 R(4,9) 2.7767 -DE/DX = 0.0 ! ! R16 R(4,10) 2.3918 -DE/DX = 0.0 ! ! R17 R(5,10) 2.457 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6767 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0201 -DE/DX = 0.0 ! ! R22 R(6,15) 2.4571 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3918 -DE/DX = 0.0 ! ! R24 R(7,14) 2.457 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7767 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3918 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0759 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R31 R(10,13) 1.076 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1942 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.4959 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.2187 -DE/DX = 0.0 ! ! A4 A(2,1,16) 106.936 -DE/DX = 0.0 ! ! A5 A(3,1,6) 118.1941 -DE/DX = 0.0 ! ! A6 A(3,1,9) 122.4942 -DE/DX = 0.0 ! ! A7 A(3,1,10) 109.4273 -DE/DX = 0.0 ! ! A8 A(3,1,12) 86.8269 -DE/DX = 0.0 ! ! A9 A(3,1,14) 109.4274 -DE/DX = 0.0 ! ! A10 A(3,1,16) 86.827 -DE/DX = 0.0 ! ! A11 A(6,1,10) 96.2189 -DE/DX = 0.0 ! ! A12 A(6,1,12) 106.936 -DE/DX = 0.0 ! ! A13 A(9,1,12) 44.1454 -DE/DX = 0.0 ! ! A14 A(9,1,16) 44.1454 -DE/DX = 0.0 ! ! A15 A(10,1,14) 53.568 -DE/DX = 0.0 ! ! A16 A(10,1,16) 59.4585 -DE/DX = 0.0 ! ! A17 A(12,1,14) 59.4584 -DE/DX = 0.0 ! ! A18 A(12,1,16) 54.8166 -DE/DX = 0.0 ! ! A19 A(1,2,4) 118.8817 -DE/DX = 0.0 ! ! A20 A(1,2,5) 118.9993 -DE/DX = 0.0 ! ! A21 A(1,2,13) 127.3334 -DE/DX = 0.0 ! ! A22 A(4,2,5) 113.8145 -DE/DX = 0.0 ! ! A23 A(4,2,12) 122.6602 -DE/DX = 0.0 ! ! A24 A(4,2,13) 82.2459 -DE/DX = 0.0 ! ! A25 A(5,2,9) 131.085 -DE/DX = 0.0 ! ! A26 A(5,2,12) 85.5453 -DE/DX = 0.0 ! ! A27 A(5,2,13) 87.092 -DE/DX = 0.0 ! ! A28 A(9,2,12) 49.2427 -DE/DX = 0.0 ! ! A29 A(9,2,13) 48.7977 -DE/DX = 0.0 ! ! A30 A(12,2,13) 43.5924 -DE/DX = 0.0 ! ! A31 A(1,6,7) 118.9988 -DE/DX = 0.0 ! ! A32 A(1,6,8) 118.882 -DE/DX = 0.0 ! ! A33 A(1,6,15) 127.3333 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.815 -DE/DX = 0.0 ! ! A35 A(7,6,9) 131.0847 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.0924 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5445 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2453 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.66 -DE/DX = 0.0 ! ! A40 A(9,6,15) 48.7975 -DE/DX = 0.0 ! ! A41 A(9,6,16) 49.2427 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5925 -DE/DX = 0.0 ! ! A43 A(1,9,4) 44.1445 -DE/DX = 0.0 ! ! A44 A(1,9,8) 44.1445 -DE/DX = 0.0 ! ! A45 A(1,9,11) 122.4967 -DE/DX = 0.0 ! ! A46 A(2,9,6) 53.5675 -DE/DX = 0.0 ! ! A47 A(2,9,8) 59.4572 -DE/DX = 0.0 ! ! A48 A(2,9,11) 109.4295 -DE/DX = 0.0 ! ! A49 A(2,9,14) 96.2176 -DE/DX = 0.0 ! ! A50 A(4,9,6) 59.4571 -DE/DX = 0.0 ! ! A51 A(4,9,8) 54.8147 -DE/DX = 0.0 ! ! A52 A(4,9,11) 86.8295 -DE/DX = 0.0 ! ! A53 A(4,9,14) 106.9338 -DE/DX = 0.0 ! ! A54 A(6,9,10) 96.2175 -DE/DX = 0.0 ! ! A55 A(6,9,11) 109.4295 -DE/DX = 0.0 ! ! A56 A(8,9,10) 106.9338 -DE/DX = 0.0 ! ! A57 A(8,9,11) 86.8296 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1948 -DE/DX = 0.0 ! ! A59 A(10,9,14) 120.4947 -DE/DX = 0.0 ! ! A60 A(11,9,14) 118.1947 -DE/DX = 0.0 ! ! A61 A(1,10,4) 49.2422 -DE/DX = 0.0 ! ! A62 A(1,10,5) 48.7987 -DE/DX = 0.0 ! ! A63 A(1,10,13) 131.0876 -DE/DX = 0.0 ! ! A64 A(4,10,5) 43.5924 -DE/DX = 0.0 ! ! A65 A(4,10,12) 122.6575 -DE/DX = 0.0 ! ! A66 A(4,10,13) 85.5477 -DE/DX = 0.0 ! ! A67 A(5,10,9) 127.3352 -DE/DX = 0.0 ! ! A68 A(5,10,12) 82.2435 -DE/DX = 0.0 ! ! A69 A(5,10,13) 87.0938 -DE/DX = 0.0 ! ! A70 A(9,10,12) 118.8833 -DE/DX = 0.0 ! ! A71 A(9,10,13) 118.9971 -DE/DX = 0.0 ! ! A72 A(12,10,13) 113.8144 -DE/DX = 0.0 ! ! A73 A(1,14,7) 48.7985 -DE/DX = 0.0 ! ! A74 A(1,14,8) 49.2422 -DE/DX = 0.0 ! ! A75 A(1,14,15) 131.0873 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5925 -DE/DX = 0.0 ! ! A77 A(7,14,9) 127.3351 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.0942 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2428 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5471 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.6572 -DE/DX = 0.0 ! ! A82 A(9,14,15) 118.9966 -DE/DX = 0.0 ! ! A83 A(9,14,16) 118.8837 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8148 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -164.4905 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -18.0833 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 92.3929 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 35.8178 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -177.775 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) -67.2988 -DE/DX = 0.0 ! ! D7 D(14,1,2,4) 79.5309 -DE/DX = 0.0 ! ! D8 D(14,1,2,5) -134.0619 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -23.5857 -DE/DX = 0.0 ! ! D10 D(16,1,2,4) 99.9093 -DE/DX = 0.0 ! ! D11 D(16,1,2,5) -113.6836 -DE/DX = 0.0 ! ! D12 D(16,1,2,13) -3.2074 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) 177.7742 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -35.818 -DE/DX = 0.0 ! ! D15 D(2,1,6,15) 67.2981 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 18.0825 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 164.4903 -DE/DX = 0.0 ! ! D18 D(3,1,6,15) -92.3936 -DE/DX = 0.0 ! ! D19 D(10,1,6,7) 134.0611 -DE/DX = 0.0 ! ! D20 D(10,1,6,8) -79.5311 -DE/DX = 0.0 ! ! D21 D(10,1,6,15) 23.5849 -DE/DX = 0.0 ! ! D22 D(12,1,6,7) 113.6826 -DE/DX = 0.0 ! ! D23 D(12,1,6,8) -99.9096 -DE/DX = 0.0 ! ! D24 D(12,1,6,15) 3.2065 -DE/DX = 0.0 ! ! D25 D(3,1,9,4) -138.6298 -DE/DX = 0.0 ! ! D26 D(3,1,9,8) 138.6296 -DE/DX = 0.0 ! ! D27 D(3,1,9,11) 180.0001 -DE/DX = 0.0 ! ! D28 D(12,1,9,4) -97.2588 -DE/DX = 0.0 ! ! D29 D(12,1,9,8) 180.0006 -DE/DX = 0.0 ! ! D30 D(12,1,9,11) -138.6289 -DE/DX = 0.0 ! ! D31 D(16,1,9,4) -180.0012 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) 97.2582 -DE/DX = 0.0 ! ! D33 D(16,1,9,11) 138.6287 -DE/DX = 0.0 ! ! D34 D(3,1,10,4) -141.0878 -DE/DX = 0.0 ! ! D35 D(3,1,10,5) -82.1682 -DE/DX = 0.0 ! ! D36 D(3,1,10,13) -113.6511 -DE/DX = 0.0 ! ! D37 D(6,1,10,4) 96.0662 -DE/DX = 0.0 ! ! D38 D(6,1,10,5) 154.9859 -DE/DX = 0.0 ! ! D39 D(6,1,10,13) 123.5029 -DE/DX = 0.0 ! ! D40 D(14,1,10,4) 118.6569 -DE/DX = 0.0 ! ! D41 D(14,1,10,5) 177.5765 -DE/DX = 0.0 ! ! D42 D(14,1,10,13) 146.0936 -DE/DX = 0.0 ! ! D43 D(16,1,10,4) 144.9483 -DE/DX = 0.0 ! ! D44 D(16,1,10,5) -156.1321 -DE/DX = 0.0 ! ! D45 D(16,1,10,13) 172.385 -DE/DX = 0.0 ! ! D46 D(2,1,14,7) -154.9864 -DE/DX = 0.0 ! ! D47 D(2,1,14,8) -96.0665 -DE/DX = 0.0 ! ! D48 D(2,1,14,15) -123.5018 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) 82.1677 -DE/DX = 0.0 ! ! D50 D(3,1,14,8) 141.0875 -DE/DX = 0.0 ! ! D51 D(3,1,14,15) 113.6523 -DE/DX = 0.0 ! ! D52 D(10,1,14,7) -177.5771 -DE/DX = 0.0 ! ! D53 D(10,1,14,8) -118.6573 -DE/DX = 0.0 ! ! D54 D(10,1,14,15) -146.0925 -DE/DX = 0.0 ! ! D55 D(12,1,14,7) 156.1313 -DE/DX = 0.0 ! ! D56 D(12,1,14,8) -144.9488 -DE/DX = 0.0 ! ! D57 D(12,1,14,15) -172.3841 -DE/DX = 0.0 ! ! D58 D(5,2,9,6) 146.0949 -DE/DX = 0.0 ! ! D59 D(5,2,9,8) 172.3864 -DE/DX = 0.0 ! ! D60 D(5,2,9,11) -113.6486 -DE/DX = 0.0 ! ! D61 D(5,2,9,14) 123.5046 -DE/DX = 0.0 ! ! D62 D(12,2,9,6) 118.6568 -DE/DX = 0.0 ! ! D63 D(12,2,9,8) 144.9483 -DE/DX = 0.0 ! ! D64 D(12,2,9,11) -141.0868 -DE/DX = 0.0 ! ! D65 D(12,2,9,14) 96.0664 -DE/DX = 0.0 ! ! D66 D(13,2,9,6) 177.5766 -DE/DX = 0.0 ! ! D67 D(13,2,9,8) -156.1319 -DE/DX = 0.0 ! ! D68 D(13,2,9,11) -82.1669 -DE/DX = 0.0 ! ! D69 D(13,2,9,14) 154.9863 -DE/DX = 0.0 ! ! D70 D(10,2,12,1) -116.2727 -DE/DX = 0.0 ! ! D71 D(2,4,9,10) -51.7304 -DE/DX = 0.0 ! ! D72 D(7,6,9,2) -146.0939 -DE/DX = 0.0 ! ! D73 D(7,6,9,4) -172.3855 -DE/DX = 0.0 ! ! D74 D(7,6,9,10) -123.5034 -DE/DX = 0.0 ! ! D75 D(7,6,9,11) 113.6498 -DE/DX = 0.0 ! ! D76 D(15,6,9,2) -177.5772 -DE/DX = 0.0 ! ! D77 D(15,6,9,4) 156.1312 -DE/DX = 0.0 ! ! D78 D(15,6,9,10) -154.9868 -DE/DX = 0.0 ! ! D79 D(15,6,9,11) 82.1664 -DE/DX = 0.0 ! ! D80 D(16,6,9,2) -118.6572 -DE/DX = 0.0 ! ! D81 D(16,6,9,4) -144.9488 -DE/DX = 0.0 ! ! D82 D(16,6,9,10) -96.0668 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) 141.0864 -DE/DX = 0.0 ! ! D84 D(14,6,16,1) 116.272 -DE/DX = 0.0 ! ! D85 D(6,8,9,14) 51.731 -DE/DX = 0.0 ! ! D86 D(6,9,10,5) -23.5861 -DE/DX = 0.0 ! ! D87 D(6,9,10,12) 79.5298 -DE/DX = 0.0 ! ! D88 D(6,9,10,13) -134.0644 -DE/DX = 0.0 ! ! D89 D(8,9,10,5) -3.2079 -DE/DX = 0.0 ! ! D90 D(8,9,10,12) 99.908 -DE/DX = 0.0 ! ! D91 D(8,9,10,13) -113.6862 -DE/DX = 0.0 ! ! D92 D(11,9,10,5) 92.3944 -DE/DX = 0.0 ! ! D93 D(11,9,10,12) -164.4897 -DE/DX = 0.0 ! ! D94 D(11,9,10,13) -18.0839 -DE/DX = 0.0 ! ! D95 D(14,9,10,5) -67.2977 -DE/DX = 0.0 ! ! D96 D(14,9,10,12) 35.8181 -DE/DX = 0.0 ! ! D97 D(14,9,10,13) -177.776 -DE/DX = 0.0 ! ! D98 D(2,9,14,7) 23.5854 -DE/DX = 0.0 ! ! D99 D(2,9,14,15) 134.0637 -DE/DX = 0.0 ! ! D100 D(2,9,14,16) -79.5298 -DE/DX = 0.0 ! ! D101 D(4,9,14,7) 3.207 -DE/DX = 0.0 ! ! D102 D(4,9,14,15) 113.6853 -DE/DX = 0.0 ! ! D103 D(4,9,14,16) -99.9082 -DE/DX = 0.0 ! ! D104 D(10,9,14,7) 67.297 -DE/DX = 0.0 ! ! D105 D(10,9,14,15) 177.7753 -DE/DX = 0.0 ! ! D106 D(10,9,14,16) -35.8182 -DE/DX = 0.0 ! ! D107 D(11,9,14,7) -92.3952 -DE/DX = 0.0 ! ! D108 D(11,9,14,15) 18.0831 -DE/DX = 0.0 ! ! D109 D(11,9,14,16) 164.4896 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-128|Freq|RHF|3-21G|C6H10|JL5810|05-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair TS HF 3-2 1G optimisation frequency||0,1|C,-0.8850269784,2.8467373863,0.45375682 52|C,-2.0915136485,2.2075440491,0.1967993787|H,-0.8844493705,3.9198999 762,0.5297719823|H,-2.1640838512,1.149070066,0.3651721597|H,-3.0107772 641,2.7391031713,0.3703613099|C,0.3208462378,2.2062169377,0.1972188626 |H,1.2406297813,2.7367771101,0.3710915765|H,0.3922006788,1.1476642266, 0.3656170941|C,-0.8853451242,1.4754881623,-2.0778181556|C,-2.091213546 6,2.1160161428,-1.8212499534|H,-0.8859240876,0.4023290421,-2.153879879 6|H,-2.1625796997,3.1745751343,-1.9896072297|H,-3.0109888956,1.5854572 664,-1.9951721849|C,0.3211425979,2.1146843097,-1.820836134|H,1.2403868 743,1.5830972015,-1.9944348558|H,0.3937437963,3.1731634875,-1.98916743 59||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6193224|RMSD=5.628e-010 |RMSF=2.289e-005|ZeroPoint=0.1526242|Thermal=0.1579832|Dipole=0.000000 2,0.0000007,0.0000018|DipoleDeriv=0.0243444,0.0000616,0.0001925,-0.000 0004,0.0585547,0.1139634,-0.0000039,-0.2473341,-0.720381,0.0131285,-0. 11845,-0.0848662,0.0618087,0.0897978,-0.0761727,-0.1485939,0.0719814,0 .1496726,0.0314539,-0.0000962,-0.0000624,-0.0000755,-0.1269054,-0.0669 831,0.0000018,0.0502372,0.1778759,0.024452,0.0268956,0.019036,-0.03372 38,-0.083226,0.0615073,0.0192238,0.0085217,0.0296274,-0.0654403,0.0491 019,0.0531786,0.0685851,0.0275719,-0.0088032,0.1102435,0.0180526,0.091 9408,0.0131122,0.1185092,0.0847371,-0.0616949,0.0897366,-0.0762855,0.1 48622,0.0718583,0.1497492,-0.0655134,-0.0490053,-0.0532421,-0.0684814, 0.0276988,-0.0087685,-0.1102761,0.018158,0.0918868,0.0244723,-0.027016 3,-0.0189711,0.0335835,-0.0832309,0.0615389,-0.0192168,0.0085332,0.029 6156,0.0243373,0.0000613,0.0001901,-0.0000013,0.0585498,0.1139819,-0.0 000109,-0.2473131,-0.7203793,0.0131126,0.1185133,0.0847401,-0.0617029, 0.0897376,-0.0762813,0.1486331,0.0718635,0.1497705,0.0314534,-0.000095 7,-0.000062,-0.0000759,-0.1268943,-0.0669934,0.000003,0.0502228,0.1778 77,0.0244706,-0.0270148,-0.0189741,0.0335855,-0.0832315,0.0615381,-0.0 192139,0.0085214,0.0296135,-0.0655197,-0.0490081,-0.0532452,-0.0684807 ,0.0276968,-0.0087733,-0.1102904,0.0181528,0.0918786,0.0131332,-0.1184 53,-0.0848733,0.0618112,0.0898016,-0.0761644,-0.1485975,0.0719867,0.14 96865,-0.0654465,0.0491044,0.0531807,0.0685883,0.0275644,-0.0088087,0. 1102543,0.0180489,0.0919374,0.0244496,0.0268921,0.0190412,-0.0337252,- 0.0832218,0.0615046,0.019222,0.0085087,0.0296283|Polar=70.9339517,-0.0 106793,54.3394199,0.0068503,8.8804031,59.585465|PolarDeriv=0.0056842,3 .624454,-0.005681,-2.0985107,0.002519,-0.0002372,1.3621438,-0.004564,- 2.2141587,0.0025096,3.3895889,4.1916399,-1.5239673,0.0017564,2.411732, 0.0010363,5.957947,8.940929,1.5205943,-2.9544404,-1.6137574,2.340707,- 1.8695669,-3.2600618,-2.0036906,0.7182366,1.8366572,1.4154201,-1.78903 97,-1.8302749,4.4654884,0.2335737,-3.5177685,-1.6448427,-6.8807768,-0. 0145118,0.0015696,1.5166789,0.0033284,0.5831155,0.0010963,0.0005368,0. 3291942,0.0034507,8.9165438,0.0009903,2.5081967,0.7169056,0.4282449,-0 .0004855,-0.5239766,0.0008429,1.3004917,0.3435279,-1.6792508,-1.369510 8,-0.1989949,1.0341589,0.2831623,-0.0735062,-1.1243491,-1.9456172,-5.4 912095,0.7802071,2.1158505,-1.1952557,-0.0846457,0.3128773,1.4461832,- 0.7676687,-1.2090986,1.2163212,-7.876587,2.177743,-0.9163262,2.4171326 ,-0.4146473,-0.6737126,2.528818,-2.6624161,1.1752474,-0.8380339,0.9729 965,0.426202,1.0113699,-0.3776459,0.4550698,-1.9003657,1.5178862,1.032 506,-1.5323668,-2.9523834,1.6234936,2.3390205,1.8664793,3.2599652,-2.0 026016,-0.7101681,1.8363128,-1.4199814,-1.7898531,-1.8349897,4.4634507 ,-0.2410109,-3.5167479,1.6397254,-6.8821948,-0.0127368,7.8820642,2.172 7706,0.9127049,2.4202893,0.4132872,0.6754647,2.5254588,2.6582241,1.168 4506,0.8371689,0.972532,0.4260248,1.0135533,0.3772666,0.4545591,1.9028 269,1.5160901,1.0340459,1.6743447,-1.36879,0.1954868,1.0332788,-0.2820 317,0.0724905,-1.1213955,1.9416019,-5.4956886,-0.7790103,2.1176924,-1. 1958836,-0.0852958,-0.3112481,1.4469482,0.7662431,-1.2101141,1.216948, -0.0057678,-3.6245559,0.0055822,2.0987555,-0.0027279,-0.00032,-1.36224 74,0.0045453,2.2139189,-0.0025574,-3.3892297,-4.1913491,1.523885,-0.00 1774,-2.4113,-0.0011846,-5.9579565,-8.9413741,1.5324803,2.9523646,-1.6 234658,-2.3389405,-1.8663652,-3.2594926,2.0026517,0.7101668,-1.8363379 ,1.4202546,1.789559,1.8349438,-4.4630871,0.240966,3.5164898,-1.6390898 ,6.8822056,0.0125905,-0.0015854,-1.5166665,-0.0033365,-0.5831766,-0.00 11001,-0.000538,-0.3291789,-0.0034753,-8.9164627,-0.0009973,-2.5084488 ,-0.7170852,-0.4282961,0.0004892,0.5237619,-0.0008212,-1.3005414,-0.34 36476,-1.6744089,1.3688336,-0.1955229,-1.0332667,0.2820347,-0.0724792, 1.1214111,-1.9416613,5.4957506,0.7789665,-2.1175194,1.1957742,0.085353 8,0.3112177,-1.4468925,-0.7662884,1.210029,-1.2167241,-7.8820494,-2.17 27585,-0.9126712,-2.4204864,-0.4133228,-0.6755659,-2.5254586,-2.658221 2,-1.1684437,-0.8372262,-0.9725401,-0.4260889,-1.0138284,-0.3772889,-0 .4545125,-1.9030249,-1.5160967,-1.034264,-1.5205112,2.9545353,1.613697 8,-2.340704,1.8696673,3.2601921,2.0037305,-0.7183148,-1.8364138,-1.415 6044,1.7888811,1.8305221,-4.465421,-0.2335255,3.5176292,1.6444066,6.88 11376,0.0153389,7.8764011,-2.1778218,0.9163715,-2.4172243,0.4146973,0. 6737533,-2.5288971,2.6624841,-1.1753924,0.8380995,-0.972997,-0.4262432 ,-1.0115352,0.377685,-0.4550331,1.9004888,-1.5179471,-1.0327175,1.6793 888,1.3695474,0.1990906,-1.0341488,-0.2831816,0.0735108,1.1244108,1.94 57285,5.4912258,-0.7802058,-2.1156693,1.1951578,0.0847306,-0.3128532,- 1.4461421,0.767716,1.2089386,-1.2162315|HyperPolar=-0.001011,0.0004471 ,0.0007317,0.0010737,-0.0009117,-0.0001261,-0.0002359,-0.0000176,-0.00 31635,-0.0004441|PG=C01 [X(C6H10)]|NImag=1||0.72063906,0.00000960,0.76 231576,0.00013594,0.08899709,0.22442561,-0.29720050,-0.12309032,-0.035 45300,0.75807198,-0.08882406,-0.19685220,-0.02152593,0.00560917,0.7264 5444,0.05364610,-0.01703280,-0.06409632,-0.06416781,-0.03626647,0.0859 5319,-0.07087734,-0.00015646,-0.00001948,0.00180526,-0.03686783,-0.000 06110,0.07345679,-0.00015474,-0.36041498,-0.02710925,0.00282212,-0.014 89015,0.00016755,0.00016739,0.38649194,-0.00001395,-0.01733817,-0.0447 4187,-0.00095509,-0.00642104,0.00436216,0.00002311,0.02880467,0.031826 51,0.00188254,-0.03526546,0.00519085,-0.06875758,-0.01372774,0.0015127 6,-0.00461656,-0.00237803,-0.00003005,0.06642994,0.00133144,-0.0157595 5,0.00173566,-0.01848507,-0.36350979,0.04510156,-0.00239769,0.00027800 ,0.00044852,0.02116599,0.38722477,-0.01692698,-0.01485873,0.00218057,0 .01345946,0.05781162,-0.03477324,-0.00241901,-0.00167837,0.00673054,-0 .00191707,-0.04739833,0.05385026,-0.02242405,0.02145093,0.00818618,-0. 28419944,0.12500736,0.03891667,0.00125137,-0.00044624,-0.00036182,0.00 452293,-0.00267569,-0.00089266,0.30495016,-0.01708374,0.01256592,0.005 40391,0.13140295,-0.14484700,-0.02496947,0.00049394,0.00128282,0.00054 007,0.03027952,-0.01386080,-0.00728725,-0.13880189,0.14508030,-0.02010 181,0.00592648,0.00430274,0.05368186,-0.02314922,-0.04278248,0.0006333 0,0.00071075,-0.00514129,-0.00622691,0.00267277,0.00224846,-0.04384668 ,0.02696362,0.04972079,-0.29695909,0.12320501,0.03534780,-0.07382924,- 0.00163389,-0.04129339,0.00184222,-0.00284059,0.00094703,0.00129794,0. 00097170,0.00679457,-0.00403204,-0.00395293,0.00222608,0.75800815,0.08 893961,-0.19708504,-0.02153322,0.00173699,0.02922822,0.02974359,0.0368 5160,-0.01492755,-0.00640926,-0.00059113,0.00102594,-0.00360584,-0.004 77983,-0.00113468,-0.00476758,-0.00563120,0.72646818,-0.05374609,-0.01 693036,-0.06410292,0.04127210,0.02969732,0.08233165,0.00006038,0.00016 648,0.00436266,-0.00017706,-0.00049012,-0.01299188,-0.00200399,-0.0000 0031,-0.00105592,0.06435864,-0.03634116,0.08599736,-0.02243333,-0.0214 1472,-0.00818932,-0.00402246,0.00478464,0.00200300,0.00125141,0.000446 03,0.00036456,0.00021133,-0.00000120,-0.00003826,-0.00125425,-0.000861 42,-0.00030417,-0.28444437,-0.12484595,-0.03902515,0.30522032,0.017120 44,0.01257059,0.00541859,0.00395607,-0.00114430,-0.00000116,-0.0004940 2,0.00128290,0.00053951,0.00042959,0.00028176,-0.00015145,0.00086358,0 .00056281,-0.00048079,-0.13124142,-0.14456776,-0.02497101,0.13861662,0 .14477778,0.02009874,0.00589691,0.00430694,-0.00223234,-0.00476336,-0. 00105581,-0.00063029,0.00071162,-0.00514146,-0.00054972,-0.00077091,0. 00057566,0.00030295,-0.00048143,0.00069644,-0.05378808,-0.02313241,-0. 04281422,0.04396200,0.02696232,0.04975068,0.00191592,0.03525081,-0.005 18910,0.00129981,0.00059208,0.00018141,-0.00461213,0.00238398,0.000026 63,-0.00046731,-0.00077439,0.00025394,0.00021065,-0.00042947,0.0005487 7,-0.06871770,0.01338553,-0.00147509,0.00449039,-0.03029674,0.00623061 ,0.06638235,-0.00135145,-0.01579644,0.00174087,-0.00097184,0.00102631, -0.00049074,0.00240288,0.00027275,0.00044934,0.00077537,0.00077607,0.0 0109508,0.00000155,0.00028222,-0.00077149,0.01814709,-0.36354481,0.045 10989,0.00265482,-0.01383033,0.00266686,-0.02079879,0.38727042,0.01691 074,-0.01486501,0.00218461,-0.00679366,-0.00359820,-0.01299435,0.00241 322,-0.00168021,0.00673142,-0.00025350,0.00109509,0.00170565,0.0000379 8,-0.00015165,0.00057590,-0.01340797,0.05783136,-0.03477811,0.00088547 ,-0.00729846,0.00225081,0.00186954,-0.04740793,0.05385135,-0.10594594, 0.00006083,-0.00001972,0.04602092,0.03904674,0.11367591,-0.00089684,0. 00000072,-0.00000033,0.00041833,-0.00003311,-0.01323912,-0.00028779,0. 00136270,-0.00669169,0.04602500,-0.03909796,-0.11366398,-0.00029075,-0 .00136244,0.00669441,0.00041598,0.00003538,0.01324263,0.72061630,0.000 06113,0.00215085,-0.00815975,-0.00586396,-0.00410100,-0.01073848,0.000 00082,0.00049556,-0.00030411,-0.00116969,0.00197997,0.00294613,-0.0006 1667,0.00000782,0.00207377,0.00581223,-0.00406426,-0.01061090,0.000616 31,0.00000867,0.00206656,0.00117038,0.00197863,0.00293188,0.00000596,0 .76230610,-0.00001963,-0.00815951,-0.01813792,0.00422575,-0.01159586,- 0.02143867,-0.00000007,0.00027741,0.00038483,0.00246963,-0.00136426,-0 .00007485,0.00038149,0.00034029,-0.00182093,-0.00421507,-0.01160445,-0 .02147913,-0.00038058,0.00034021,-0.00181871,-0.00247093,-0.00136152,- 0.00007115,0.00013369,0.08901879,0.22442985,0.04602429,0.00581212,-0.0 0421589,-0.05175674,-0.01808911,-0.05841238,0.00064865,-0.00002122,0.0 0030688,-0.00102566,0.00039488,0.00898469,0.00039718,-0.00135840,0.015 91879,-0.02823867,0.01538474,0.04635494,0.00060293,0.00057415,-0.00401 085,0.00018012,0.00027973,-0.00611129,-0.29694812,0.12320023,0.0353517 2,0.75799389,-0.03909655,-0.00406441,-0.01160430,0.01810831,-0.0197309 1,0.04530983,-0.00003834,-0.00033839,-0.00073931,0.00042863,0.00058516 ,0.01125411,0.00023644,0.00052558,-0.01066094,0.01538401,-0.01202030,- 0.03004098,-0.00013035,-0.00053642,0.00175297,0.00004303,0.00011632,0. 00294249,0.08893575,-0.19708260,-0.02153702,-0.00563251,0.72646783,-0. 11366716,-0.01061196,-0.02148021,0.05840843,0.04524158,0.10935780,-0.0 0044099,0.00048654,0.00070631,0.00127355,-0.00126461,-0.02640589,-0.00 137028,0.00181492,-0.01448560,0.04635642,-0.03004270,-0.08002427,-0.00 003330,-0.00165040,0.00612465,0.00021061,-0.00021525,0.00925847,-0.053 74344,-0.01693439,-0.06410634,0.06436581,-0.03631502,0.08599950,-0.000 89687,0.00000082,-0.00000007,0.00064861,0.00003753,0.00044155,-0.00007 504,0.00000006,0.00000010,0.00006458,-0.00006991,0.00029086,0.00002223 ,-0.00012257,-0.00025923,0.00064858,-0.00003836,-0.00044105,0.00002227 ,0.00012273,0.00025908,0.00006456,0.00006987,-0.00029140,-0.07087693,- 0.00015666,-0.00001942,0.00184260,0.03685067,0.00006183,0.07345579,0.0 0000072,0.00049555,0.00027751,0.00002007,-0.00033835,0.00048597,0.0000 0006,0.00004299,0.00003807,0.00011062,0.00020118,-0.00054349,0.0000055 0,0.00018004,-0.00014709,-0.00002133,-0.00033829,0.00048644,-0.0000052 8,0.00017991,-0.00014738,-0.00011028,0.00020121,-0.00054320,-0.0001550 3,-0.36041565,-0.02712346,-0.00284103,-0.01492656,0.00016578,0.0001676 8,0.38649029,-0.00000043,-0.00030415,0.00038472,-0.00030773,-0.0007388 8,0.00070623,0.00000011,0.00003804,-0.00056427,-0.00022061,0.00054417, -0.00010629,-0.00000763,0.00002120,-0.00000468,0.00030694,-0.00073925, 0.00070608,0.00000766,0.00002124,-0.00000458,0.00022127,0.00054394,-0. 00010630,-0.00001415,-0.01735219,-0.04474159,0.00094678,-0.00641014,0. 00436178,0.00002303,0.02882015,0.03182857,0.00041573,0.00117056,-0.002 47132,-0.00102287,-0.00043079,-0.00126611,0.00006454,-0.00011031,0.000 22129,-0.00007157,0.00025388,0.00004693,-0.00005169,-0.00020548,0.0007 1742,0.00018029,0.00004290,0.00021039,-0.00003889,0.00001631,0.0000357 2,0.00002257,-0.00005018,0.00005861,0.00191626,0.03524988,-0.00518815, -0.06871786,0.01338860,-0.00147520,-0.00461205,0.00238390,0.00002656,0 .06638203,0.00003446,0.00197866,-0.00136179,-0.00039216,0.00058583,-0. 00126203,0.00006986,0.00020131,0.00054400,-0.00025329,0.00034727,-0.00 051123,-0.00051156,0.00033637,0.00044781,0.00028013,0.00011614,-0.0002 1587,-0.00003702,-0.00000617,0.00003626,-0.00005018,-0.00001582,-0.000 06840,-0.00135286,-0.01579449,0.00174008,0.01815005,-0.36354792,0.0450 9714,0.00240265,0.00027286,0.00044902,-0.02080036,0.38727207,0.0132431 8,0.00293240,-0.00007161,-0.00896430,0.01126387,-0.02641156,-0.0002914 5,-0.00054327,-0.00010624,-0.00004679,-0.00051113,-0.00208537,0.000413 67,-0.00013808,0.00190603,-0.00611144,0.00294275,0.00925863,0.00003631 ,0.00019814,-0.00083605,0.00005859,-0.00006849,-0.00118350,0.01691061, -0.01486587,0.00218327,-0.01340741,0.05781897,-0.03477269,0.00241331,- 0.00168043,0.00673111,0.00186963,-0.04739489,0.05385001,-0.00029090,0. 00061623,-0.00038054,0.00040375,-0.00023222,0.00137773,0.00002224,-0.0 0000529,0.00000768,-0.00005055,0.00051176,-0.00041457,0.00035301,-0.00 011681,-0.00026130,0.00060305,-0.00013040,-0.00003338,-0.00002050,0.00 001519,0.00001020,-0.00003888,-0.00003701,0.00003633,-0.02243521,-0.02 141485,-0.00819069,-0.28443899,-0.12484351,-0.03903572,0.00125148,0.00 044602,0.00036470,0.00449029,0.00265475,0.00088545,0.30521689,-0.00136 296,0.00000853,0.00034016,0.00135867,0.00052486,0.00181467,0.00012273, 0.00017995,0.00002127,0.00020590,0.00033547,-0.00013783,0.00011617,-0. 00041416,-0.00059802,0.00057445,-0.00053656,-0.00165081,0.00001519,-0. 00002515,-0.00000501,0.00001631,-0.00000615,0.00019819,0.01711962,0.01 257002,0.00541875,-0.13123847,-0.14456640,-0.02497866,-0.00049391,0.00 128281,0.00053989,-0.03029711,-0.01383071,-0.00729941,0.13861390,0.144 77680,0.00669359,0.00206658,-0.00181884,-0.01592432,-0.01064317,-0.014 48832,0.00025909,-0.00014738,-0.00000461,-0.00071750,0.00044893,0.0019 0553,0.00026029,-0.00059828,0.00126079,-0.00401064,0.00175284,0.006123 90,0.00001019,-0.00000506,-0.00071025,0.00003569,0.00003619,-0.0008360 0,0.02009882,0.00589689,0.00430816,-0.05379978,-0.02314020,-0.04282022 ,-0.00063029,0.00071189,-0.00514130,0.00622983,0.00266639,0.00225079,0 .04397332,0.02697020,0.04975410,0.04602016,-0.00586347,0.00422629,-0.0 2824050,-0.01535640,-0.04637015,0.00064866,0.00001997,-0.00030778,0.00 017775,-0.00027978,0.00611130,0.00060109,-0.00057486,0.00401094,-0.051 75601,0.01810868,0.05840633,0.00040337,0.00135784,-0.01592512,-0.00102 305,-0.00039269,-0.00896363,-0.29718746,-0.12308295,-0.03545507,-0.073 82920,0.00173687,0.04127109,0.00180524,0.00282251,-0.00095466,0.001299 86,-0.00097137,-0.00679391,-0.00402261,0.00395630,-0.00223154,0.758044 30,0.03904527,-0.00410094,-0.01159517,-0.01535579,-0.01198641,-0.02999 532,0.00003751,-0.00033846,-0.00073900,-0.00004411,0.00011666,0.002935 70,0.00012850,-0.00053594,0.00174862,-0.01808852,-0.01973018,0.0452390 9,-0.00023272,0.00052428,-0.01064342,-0.00043075,0.00058605,0.01126347 ,-0.08881616,-0.19684821,-0.02152774,-0.00163329,0.02922726,0.02969676 ,-0.03686691,-0.01488896,-0.00642176,0.00059202,0.00102645,-0.00359790 ,0.00478483,-0.00114388,-0.00476350,0.00561074,0.72645733,0.11367829,- 0.01073898,-0.02143911,-0.04637157,-0.02999674,-0.08005629,0.00044152, 0.00048605,0.00070621,-0.00021394,-0.00021519,0.00926038,0.00002963,-0 .00165067,0.00612613,-0.05841393,0.04531214,0.10935731,0.00137733,0.00 181378,-0.01449045,-0.00126621,-0.00126343,-0.02640943,0.05364487,-0.0 1703552,-0.06410016,-0.04129218,0.02974270,0.08233431,-0.00006251,0.00 016680,0.00436152,0.00018177,-0.00048996,-0.01299445,0.00200326,-0.000 00109,-0.00105554,-0.06417232,-0.03624337,0.08595469,-0.00028784,-0.00 061664,0.00038144,0.00060111,0.00012853,0.00002960,0.00002221,0.000005 51,-0.00000764,-0.00003883,0.00003704,-0.00003582,-0.00002053,-0.00001 519,-0.00000996,0.00039741,0.00023612,-0.00137050,0.00035299,0.0001161 6,0.00026032,-0.00005171,-0.00051150,0.00041372,-0.02242678,0.02145172 ,0.00818730,-0.00403244,-0.00477999,-0.00200431,0.00125144,-0.00044622 ,-0.00036185,0.00021066,0.00000154,0.00003796,-0.00125439,0.00086358,0 .00030303,-0.28418299,0.12500587,0.03892250,0.30493613,0.00136313,0.00 000773,0.00034018,-0.00057512,-0.00053607,-0.00165102,-0.00012256,0.00 018008,0.00002123,-0.00001633,-0.00000618,0.00019822,-0.00001519,-0.00 002512,-0.00000500,-0.00135911,0.00052606,0.00181565,-0.00011680,-0.00 041418,-0.00059832,-0.00020542,0.00033629,-0.00013834,-0.01708290,0.01 256511,0.00540355,-0.00395308,-0.00113423,-0.00000025,0.00049368,0.001 28278,0.00054048,-0.00042948,0.00028226,-0.00015167,-0.00086140,0.0005 6280,-0.00048144,0.13140198,-0.14485210,-0.02497558,-0.13880033,0.1450 8592,-0.00669067,0.00207369,-0.00182100,0.00401059,0.00174843,0.006125 20,-0.00025924,-0.00014709,-0.00000469,-0.00003538,0.00003625,-0.00083 600,-0.00000996,-0.00000505,-0.00071025,0.01591743,-0.01066058,-0.0144 8305,-0.00026125,-0.00059792,0.00126076,0.00071735,0.00044795,0.001905 88,-0.02010119,0.00592643,0.00430415,0.00222522,-0.00476749,-0.0010552 6,0.00063326,0.00071106,-0.00514130,0.00054877,-0.00077152,0.00057581, -0.00030421,-0.00048082,0.00069618,0.05368835,-0.02315573,-0.04278805, -0.04385301,0.02697004,0.04972337,0.00041815,-0.00116983,0.00246997,0. 00017787,-0.00004399,-0.00021379,0.00006456,0.00011066,-0.00022063,0.0 0002272,0.00005016,-0.00005826,-0.00003884,-0.00001635,-0.00003540,-0. 00102552,0.00042867,0.00127352,-0.00005049,0.00020595,-0.00071762,-0.0 0007156,-0.00025324,-0.00004680,0.00188302,-0.03526389,0.00519003,0.00 129801,-0.00059107,-0.00017733,-0.00461647,-0.00237790,-0.00002999,-0. 00046731,0.00077535,-0.00025340,0.00021132,0.00042962,-0.00054978,-0.0 6875860,-0.01373650,0.00151350,0.00452357,0.03027893,-0.00622606,0.066 42956,-0.00003231,0.00197997,-0.00136453,-0.00028009,0.00011651,-0.000 21568,-0.00006989,0.00020125,0.00054421,0.00005016,-0.00001593,-0.0000 6833,0.00003705,-0.00000619,0.00003630,0.00039437,0.00058489,-0.001263 33,0.00051184,0.00033562,0.00044876,0.00025392,0.00034726,-0.00051108, 0.00133276,-0.01575654,0.00173474,0.00097123,0.00102598,-0.00048948,-0 .00239736,0.00027816,0.00044824,-0.00077434,0.00077589,0.00109501,-0.0 0000120,0.00028178,-0.00077088,-0.01849337,-0.36351296,0.04508906,-0.0 0267618,-0.01386117,0.00267235,0.02117343,0.38722546,-0.01323987,0.002 94653,-0.00007537,0.00611163,0.00293603,0.00926080,0.00029090,-0.00054 354,-0.00010620,-0.00005825,-0.00006839,-0.00118354,-0.00003583,0.0001 9818,-0.00083610,0.00898561,0.01125376,-0.02640809,-0.00041448,-0.0001 3753,0.00190559,0.00004693,-0.00051126,-0.00208525,-0.01692730,-0.0148 5921,0.00217918,0.00679494,-0.00360565,-0.01299235,-0.00241906,-0.0016 7859,0.00673031,0.00025388,0.00109501,0.00170582,-0.00003827,-0.000151 48,0.00057564,0.01345989,0.05779926,-0.03476706,-0.00089277,-0.0072877 4,0.00224824,-0.00191794,-0.04738536,0.05384838||-0.00000146,0.0000774 8,0.00001486,-0.00001822,-0.00000404,-0.00002096,0.,0.00000564,0.00000 368,-0.00001509,-0.00000269,-0.00002467,0.00001945,-0.00000464,0.00000 874,0.00001917,-0.00000698,-0.00002174,-0.00001901,-0.00000315,0.00000 862,0.00001518,-0.00000312,-0.00002467,-0.00000123,-0.00009261,-0.0000 2013,-0.00001753,0.00001276,0.00002438,-0.00000003,-0.00000668,-0.0000 0380,-0.00001751,0.00000436,0.00002704,0.00002096,0.00000234,-0.000011 79,0.00001821,0.00001567,0.00002504,-0.00002059,0.00000091,-0.00001179 ,0.00001772,0.00000472,0.00002718|||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 10:46:02 2013.