Entering Link 1 = C:\G09W\l1.exe PID= 3128. 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 07-Feb-2013 ****************************************** %mem=2GB %chk=\\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\butadiene\transitionstate\r edo\transitionstate_opt.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.26776 1.88188 0.13563 H -0.80191 1.85599 0.1297 C 0.91445 3.07281 0.12954 H 0.35905 3.98731 0.11881 C 1.06712 0.56568 0.15108 H 2.13679 0.59157 0.15702 H 0.6178 -0.26179 0.15531 C 2.37758 3.18433 0.25679 H 2.93299 2.26983 0.26752 H 2.83182 4.00911 0.25261 C 1.65972 1.60289 -1.82418 H 2.21662 0.68924 -1.82285 H 0.59044 1.57549 -1.85228 C 2.49481 2.8932 -1.92071 H 1.93791 3.80685 -1.92203 H 3.56409 2.92061 -1.89261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3552 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.54 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.42 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.0371 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4729 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.556 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.5049 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.4073 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,7) 0.9416 calculate D2E/DX2 analytically ! ! R13 R(5,11) 2.3084 calculate D2E/DX2 analytically ! ! R14 R(5,12) 2.2876 calculate D2E/DX2 analytically ! ! R15 R(5,13) 2.2935 calculate D2E/DX2 analytically ! ! R16 R(6,11) 2.275 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R18 R(8,10) 0.9416 calculate D2E/DX2 analytically ! ! R19 R(8,14) 2.2 calculate D2E/DX2 analytically ! ! R20 R(8,15) 2.3083 calculate D2E/DX2 analytically ! ! R21 R(8,16) 2.4693 calculate D2E/DX2 analytically ! ! R22 R(9,11) 2.538 calculate D2E/DX2 analytically ! ! R23 R(9,14) 2.3171 calculate D2E/DX2 analytically ! ! R24 R(10,14) 2.4662 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R27 R(11,14) 1.54 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R29 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.8865 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 124.5926 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 98.5863 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 120.2269 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 120.2269 calculate D2E/DX2 analytically ! ! A7 A(1,3,8) 122.696 calculate D2E/DX2 analytically ! ! A8 A(1,3,15) 118.3378 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 116.8583 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 129.4344 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 115.8369 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 87.2214 calculate D2E/DX2 analytically ! ! A13 A(8,3,11) 79.6264 calculate D2E/DX2 analytically ! ! A14 A(8,3,13) 104.011 calculate D2E/DX2 analytically ! ! A15 A(11,3,15) 53.129 calculate D2E/DX2 analytically ! ! A16 A(13,3,15) 64.0878 calculate D2E/DX2 analytically ! ! A17 A(1,5,6) 119.8865 calculate D2E/DX2 analytically ! ! A18 A(1,5,7) 120.2269 calculate D2E/DX2 analytically ! ! A19 A(1,5,12) 101.8887 calculate D2E/DX2 analytically ! ! A20 A(6,5,7) 119.8865 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 60.0754 calculate D2E/DX2 analytically ! ! A22 A(6,5,13) 101.652 calculate D2E/DX2 analytically ! ! A23 A(7,5,11) 121.4136 calculate D2E/DX2 analytically ! ! A24 A(7,5,12) 106.926 calculate D2E/DX2 analytically ! ! A25 A(7,5,13) 106.9577 calculate D2E/DX2 analytically ! ! A26 A(12,5,13) 47.6966 calculate D2E/DX2 analytically ! ! A27 A(3,8,9) 116.8583 calculate D2E/DX2 analytically ! ! A28 A(3,8,10) 123.0349 calculate D2E/DX2 analytically ! ! A29 A(3,8,14) 87.5585 calculate D2E/DX2 analytically ! ! A30 A(3,8,16) 113.2059 calculate D2E/DX2 analytically ! ! A31 A(9,8,10) 119.8865 calculate D2E/DX2 analytically ! ! A32 A(9,8,15) 109.806 calculate D2E/DX2 analytically ! ! A33 A(9,8,16) 70.6117 calculate D2E/DX2 analytically ! ! A34 A(10,8,15) 81.4576 calculate D2E/DX2 analytically ! ! A35 A(10,8,16) 81.8295 calculate D2E/DX2 analytically ! ! A36 A(15,8,16) 45.4674 calculate D2E/DX2 analytically ! ! A37 A(8,9,11) 87.4735 calculate D2E/DX2 analytically ! ! A38 A(1,11,6) 57.7646 calculate D2E/DX2 analytically ! ! A39 A(1,11,9) 65.8469 calculate D2E/DX2 analytically ! ! A40 A(1,11,12) 113.3789 calculate D2E/DX2 analytically ! ! A41 A(1,11,14) 105.4312 calculate D2E/DX2 analytically ! ! A42 A(3,11,5) 61.9324 calculate D2E/DX2 analytically ! ! A43 A(3,11,6) 69.5821 calculate D2E/DX2 analytically ! ! A44 A(3,11,9) 50.5942 calculate D2E/DX2 analytically ! ! A45 A(3,11,12) 129.9311 calculate D2E/DX2 analytically ! ! A46 A(3,11,14) 73.9891 calculate D2E/DX2 analytically ! ! A47 A(5,11,9) 62.7184 calculate D2E/DX2 analytically ! ! A48 A(5,11,14) 124.7027 calculate D2E/DX2 analytically ! ! A49 A(6,11,9) 45.0794 calculate D2E/DX2 analytically ! ! A50 A(6,11,12) 60.672 calculate D2E/DX2 analytically ! ! A51 A(6,11,13) 102.7704 calculate D2E/DX2 analytically ! ! A52 A(6,11,14) 108.2605 calculate D2E/DX2 analytically ! ! A53 A(9,11,12) 87.8366 calculate D2E/DX2 analytically ! ! A54 A(9,11,13) 121.9868 calculate D2E/DX2 analytically ! ! A55 A(12,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A56 A(12,11,14) 115.6758 calculate D2E/DX2 analytically ! ! A57 A(13,11,14) 124.1745 calculate D2E/DX2 analytically ! ! A58 A(3,13,5) 62.9498 calculate D2E/DX2 analytically ! ! A59 A(8,14,11) 91.1425 calculate D2E/DX2 analytically ! ! A60 A(9,14,10) 42.5795 calculate D2E/DX2 analytically ! ! A61 A(9,14,15) 109.2272 calculate D2E/DX2 analytically ! ! A62 A(9,14,16) 78.0601 calculate D2E/DX2 analytically ! ! A63 A(10,14,11) 113.4521 calculate D2E/DX2 analytically ! ! A64 A(10,14,15) 71.6904 calculate D2E/DX2 analytically ! ! A65 A(10,14,16) 80.1374 calculate D2E/DX2 analytically ! ! A66 A(11,14,15) 115.6758 calculate D2E/DX2 analytically ! ! A67 A(11,14,16) 124.1745 calculate D2E/DX2 analytically ! ! A68 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A69 A(3,15,14) 87.6992 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 174.4559 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) -104.5055 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,8) -5.5441 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,15) 75.4945 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,12) 117.8395 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,7) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,12) -62.1605 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,6) -136.6739 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,9) 172.5322 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,12) -111.2912 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,14) 121.1906 calculate D2E/DX2 analytically ! ! D17 D(1,3,8,9) 5.3691 calculate D2E/DX2 analytically ! ! D18 D(1,3,8,10) 179.9608 calculate D2E/DX2 analytically ! ! D19 D(1,3,8,14) 85.6756 calculate D2E/DX2 analytically ! ! D20 D(1,3,8,16) 84.5474 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,10) -5.4083 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,14) -99.6935 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,16) -100.8216 calculate D2E/DX2 analytically ! ! D25 D(11,3,8,9) -50.8665 calculate D2E/DX2 analytically ! ! D26 D(11,3,8,10) 123.7252 calculate D2E/DX2 analytically ! ! D27 D(11,3,8,14) 29.44 calculate D2E/DX2 analytically ! ! D28 D(11,3,8,16) 28.3118 calculate D2E/DX2 analytically ! ! D29 D(13,3,8,9) -50.9607 calculate D2E/DX2 analytically ! ! D30 D(13,3,8,10) 123.631 calculate D2E/DX2 analytically ! ! D31 D(13,3,8,14) 29.3459 calculate D2E/DX2 analytically ! ! D32 D(13,3,8,16) 28.2177 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,5) -144.9935 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,6) -173.4627 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,9) 138.5511 calculate D2E/DX2 analytically ! ! D36 D(4,3,11,12) 179.8378 calculate D2E/DX2 analytically ! ! D37 D(4,3,11,14) 69.4946 calculate D2E/DX2 analytically ! ! D38 D(8,3,11,5) 98.6396 calculate D2E/DX2 analytically ! ! D39 D(8,3,11,6) 70.1703 calculate D2E/DX2 analytically ! ! D40 D(8,3,11,9) 22.1841 calculate D2E/DX2 analytically ! ! D41 D(8,3,11,12) 63.4709 calculate D2E/DX2 analytically ! ! D42 D(8,3,11,14) -46.8724 calculate D2E/DX2 analytically ! ! D43 D(15,3,11,5) 169.0571 calculate D2E/DX2 analytically ! ! D44 D(15,3,11,6) 140.5879 calculate D2E/DX2 analytically ! ! D45 D(15,3,11,9) 92.6017 calculate D2E/DX2 analytically ! ! D46 D(15,3,11,12) 133.8884 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,14) 23.5452 calculate D2E/DX2 analytically ! ! D48 D(4,3,13,5) -149.5658 calculate D2E/DX2 analytically ! ! D49 D(8,3,13,5) 80.7778 calculate D2E/DX2 analytically ! ! D50 D(15,3,13,5) 137.5995 calculate D2E/DX2 analytically ! ! D51 D(1,3,15,14) -56.6906 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,14) -179.8156 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,14) -33.5788 calculate D2E/DX2 analytically ! ! D54 D(13,3,15,14) -59.2401 calculate D2E/DX2 analytically ! ! D55 D(7,5,11,3) 143.8453 calculate D2E/DX2 analytically ! ! D56 D(7,5,11,9) -158.4619 calculate D2E/DX2 analytically ! ! D57 D(7,5,11,14) -174.6996 calculate D2E/DX2 analytically ! ! D58 D(6,5,13,3) -86.2982 calculate D2E/DX2 analytically ! ! D59 D(7,5,13,3) 147.2052 calculate D2E/DX2 analytically ! ! D60 D(12,5,13,3) -115.0913 calculate D2E/DX2 analytically ! ! D61 D(3,8,9,11) 50.2793 calculate D2E/DX2 analytically ! ! D62 D(10,8,9,11) -124.4917 calculate D2E/DX2 analytically ! ! D63 D(15,8,9,11) -33.0661 calculate D2E/DX2 analytically ! ! D64 D(16,8,9,11) -56.5796 calculate D2E/DX2 analytically ! ! D65 D(3,8,14,11) -53.3796 calculate D2E/DX2 analytically ! ! D66 D(8,9,11,1) -63.4808 calculate D2E/DX2 analytically ! ! D67 D(8,9,11,3) -30.7809 calculate D2E/DX2 analytically ! ! D68 D(8,9,11,5) -105.6252 calculate D2E/DX2 analytically ! ! D69 D(8,9,11,6) -131.2475 calculate D2E/DX2 analytically ! ! D70 D(8,9,11,12) 179.6386 calculate D2E/DX2 analytically ! ! D71 D(8,9,11,13) -56.0072 calculate D2E/DX2 analytically ! ! D72 D(1,11,14,8) 27.7675 calculate D2E/DX2 analytically ! ! D73 D(1,11,14,10) 26.2489 calculate D2E/DX2 analytically ! ! D74 D(1,11,14,15) -53.882 calculate D2E/DX2 analytically ! ! D75 D(1,11,14,16) 120.1975 calculate D2E/DX2 analytically ! ! D76 D(3,11,14,8) 28.7329 calculate D2E/DX2 analytically ! ! D77 D(3,11,14,10) 27.2143 calculate D2E/DX2 analytically ! ! D78 D(3,11,14,15) -52.9166 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,16) 121.1629 calculate D2E/DX2 analytically ! ! D80 D(5,11,14,8) -8.694 calculate D2E/DX2 analytically ! ! D81 D(5,11,14,10) -10.2126 calculate D2E/DX2 analytically ! ! D82 D(5,11,14,15) -90.3435 calculate D2E/DX2 analytically ! ! D83 D(5,11,14,16) 83.736 calculate D2E/DX2 analytically ! ! D84 D(6,11,14,8) -32.7858 calculate D2E/DX2 analytically ! ! D85 D(6,11,14,10) -34.3045 calculate D2E/DX2 analytically ! ! D86 D(6,11,14,15) -114.4353 calculate D2E/DX2 analytically ! ! D87 D(6,11,14,16) 59.6442 calculate D2E/DX2 analytically ! ! D88 D(12,11,14,8) -98.3505 calculate D2E/DX2 analytically ! ! D89 D(12,11,14,10) -99.8692 calculate D2E/DX2 analytically ! ! D90 D(12,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D91 D(12,11,14,16) -5.9205 calculate D2E/DX2 analytically ! ! D92 D(13,11,14,8) 87.57 calculate D2E/DX2 analytically ! ! D93 D(13,11,14,10) 86.0513 calculate D2E/DX2 analytically ! ! D94 D(13,11,14,15) 5.9205 calculate D2E/DX2 analytically ! ! D95 D(13,11,14,16) 180.0 calculate D2E/DX2 analytically ! ! D96 D(9,14,15,3) -32.7778 calculate D2E/DX2 analytically ! ! D97 D(10,14,15,3) -53.2514 calculate D2E/DX2 analytically ! ! D98 D(11,14,15,3) 54.57 calculate D2E/DX2 analytically ! ! D99 D(16,14,15,3) -119.7814 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 0.267758 1.881879 0.135634 2 1 0 -0.801912 1.855990 0.129696 3 6 0 0.914451 3.072810 0.129538 4 1 0 0.359049 3.987312 0.118807 5 6 0 1.067121 0.565680 0.151079 6 1 0 2.136792 0.591568 0.157017 7 1 0 0.617796 -0.261786 0.155314 8 6 0 2.377585 3.184328 0.256791 9 1 0 2.932986 2.269826 0.267522 10 1 0 2.831819 4.009110 0.252605 11 6 0 1.659721 1.602892 -1.824179 12 1 0 2.216624 0.689241 -1.822855 13 1 0 0.590441 1.575488 -1.852276 14 6 0 2.494813 2.893203 -1.920709 15 1 0 1.937910 3.806853 -1.922033 16 1 0 3.564093 2.920607 -1.892612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 1.540000 2.271265 2.511867 3.494278 0.000000 6 H 2.271265 3.199295 2.766123 3.833133 1.070000 7 H 2.172144 2.549745 3.347865 4.257126 0.941600 8 C 2.482423 3.448164 1.472885 2.176766 2.930155 9 H 2.696542 3.760283 2.176766 3.097907 2.529650 10 H 3.333647 4.225522 2.137312 2.476483 3.870617 11 C 2.419972 3.152987 2.555993 3.339521 2.308382 12 H 3.009342 3.779592 3.344980 4.254163 2.287583 13 H 2.037102 2.438348 2.504904 3.123396 2.293549 14 C 3.195481 4.018503 2.594863 3.149315 3.427531 15 H 3.275505 3.939808 2.407329 2.586580 3.944778 16 H 4.007314 4.927996 3.336594 3.931409 3.994649 6 7 8 9 10 6 H 0.000000 7 H 1.742287 0.000000 8 C 2.605828 3.870770 0.000000 9 H 1.860830 3.432457 1.070000 0.000000 10 H 3.488809 4.811644 0.941600 1.742287 0.000000 11 C 2.274975 2.912220 2.710481 2.537956 3.387733 12 H 1.983886 2.715485 3.252121 2.716818 3.963272 13 H 2.719661 2.721533 3.198502 3.234682 3.921328 14 C 3.121321 4.217466 2.200000 2.317099 2.466194 15 H 3.834066 4.755197 2.308273 2.854257 2.359880 16 H 3.415053 4.796071 2.469268 2.342646 2.514562 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 1.540000 2.223603 2.316827 0.000000 15 H 2.223603 3.131617 2.607591 1.070000 0.000000 16 H 2.316827 2.607591 3.263982 1.070000 1.852234 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 -1.270079 0.495742 -0.462325 2 1 0 -1.947696 0.676201 -1.270514 3 6 0 -0.108039 1.189050 -0.387790 4 1 0 0.134160 1.916290 -1.134356 5 6 0 -1.618664 -0.550940 0.612173 6 1 0 -0.941047 -0.731398 1.420362 7 1 0 -2.426055 -1.032654 0.560385 8 6 0 0.812693 1.078015 0.756463 9 1 0 0.570494 0.350775 1.503029 10 1 0 1.621399 1.556987 0.812946 11 6 0 0.314012 -1.331844 -0.379583 12 1 0 0.077596 -2.065368 0.362677 13 1 0 -0.354176 -1.168016 -1.199086 14 6 0 1.697647 -0.669081 -0.245789 15 1 0 1.934063 0.064442 -0.988050 16 1 0 2.365836 -0.832909 0.573713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6858979 3.4325681 2.5674223 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8325684496 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.262276400921 A.U. after 15 cycles Convg = 0.6445D-08 -V/T = 1.0123 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.74D-02 Max=9.56D-02 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.83D-03 Max=3.87D-02 LinEq1: Iter= 2 NonCon= 48 RMS=1.12D-03 Max=9.85D-03 LinEq1: Iter= 3 NonCon= 48 RMS=2.54D-04 Max=1.88D-03 LinEq1: Iter= 4 NonCon= 48 RMS=4.45D-05 Max=3.16D-04 LinEq1: Iter= 5 NonCon= 44 RMS=8.00D-06 Max=5.88D-05 LinEq1: Iter= 6 NonCon= 3 RMS=1.66D-06 Max=1.23D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.65D-07 Max=1.69D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. 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) Virtual (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 -- -1.36004 -1.11441 -1.08645 -0.93958 -0.82003 Alpha occ. eigenvalues -- -0.71857 -0.62412 -0.57835 -0.52950 -0.51630 Alpha occ. eigenvalues -- -0.49284 -0.47805 -0.45821 -0.43746 -0.42912 Alpha occ. eigenvalues -- -0.31340 -0.29244 Alpha virt. eigenvalues -- -0.01491 0.03171 0.07851 0.15055 0.15374 Alpha virt. eigenvalues -- 0.15766 0.16653 0.17213 0.17800 0.18783 Alpha virt. eigenvalues -- 0.19176 0.19396 0.19588 0.20561 0.20912 Alpha virt. eigenvalues -- 0.21040 0.22446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137453 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.869956 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.202163 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878455 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.202423 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884080 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892818 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.150945 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892104 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891180 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221507 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895964 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.863661 0.000000 0.000000 0.000000 14 C 0.000000 4.253165 0.000000 0.000000 15 H 0.000000 0.000000 0.886289 0.000000 16 H 0.000000 0.000000 0.000000 0.877836 Mulliken atomic charges: 1 1 C -0.137453 2 H 0.130044 3 C -0.202163 4 H 0.121545 5 C -0.202423 6 H 0.115920 7 H 0.107182 8 C -0.150945 9 H 0.107896 10 H 0.108820 11 C -0.221507 12 H 0.104036 13 H 0.136339 14 C -0.253165 15 H 0.113711 16 H 0.122164 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007410 3 C -0.080618 5 C 0.020679 8 C 0.065771 11 C 0.018868 14 C -0.017290 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.137453 2 H 0.130044 3 C -0.202163 4 H 0.121545 5 C -0.202423 6 H 0.115920 7 H 0.107182 8 C -0.150945 9 H 0.107896 10 H 0.108820 11 C -0.221507 12 H 0.104036 13 H 0.136339 14 C -0.253165 15 H 0.113711 16 H 0.122164 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007410 2 H 0.000000 3 C -0.080618 4 H 0.000000 5 C 0.020679 6 H 0.000000 7 H 0.000000 8 C 0.065771 9 H 0.000000 10 H 0.000000 11 C 0.018868 12 H 0.000000 13 H 0.000000 14 C -0.017290 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0318 Y= -0.1352 Z= 0.3309 Tot= 0.3589 N-N= 1.428325684496D+02 E-N=-2.414191083556D+02 KE=-2.134373275509D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.642 15.022 49.265 3.599 -7.327 36.489 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 0.063720858 -0.143903134 0.028549354 2 1 -0.017790908 -0.007626055 -0.001007839 3 6 0.111985996 0.040812892 0.045172719 4 1 -0.010446395 0.019028374 -0.001852622 5 6 -0.023420879 0.234563528 0.000858866 6 1 0.017399609 -0.000271815 0.014521748 7 1 -0.069936854 -0.122216377 -0.002216078 8 6 -0.167077987 -0.115299195 -0.024366143 9 1 0.015418006 -0.016267072 0.015368906 10 1 0.065905264 0.127953837 0.007853741 11 6 0.108833349 0.116118544 -0.045303513 12 1 0.008638324 -0.014879461 -0.012551256 13 1 -0.010592619 0.006785901 -0.023408934 14 6 -0.097768681 -0.133190889 0.021648407 15 1 -0.006119618 0.015690767 -0.016042901 16 1 0.011252535 -0.007299845 -0.007224456 ------------------------------------------------------------------- Cartesian Forces: Max 0.234563528 RMS 0.070562651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.140765575 RMS 0.019469817 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 --- -0.03375 0.00053 0.00260 0.00421 0.00535 Eigenvalues --- 0.00685 0.00761 0.00822 0.00876 0.00995 Eigenvalues --- 0.01081 0.01347 0.01494 0.01630 0.01720 Eigenvalues --- 0.01795 0.02067 0.02212 0.02262 0.02411 Eigenvalues --- 0.02809 0.03479 0.03715 0.04732 0.05313 Eigenvalues --- 0.05661 0.06208 0.09337 0.14308 0.16991 Eigenvalues --- 0.22295 0.26349 0.28307 0.29011 0.30653 Eigenvalues --- 0.32684 0.35159 0.40016 0.41308 0.52957 Eigenvalues --- 0.55152 0.67897 Eigenvectors required to have negative eigenvalues: R13 R19 R21 R24 R27 1 -0.32593 -0.28928 -0.20604 -0.20567 0.20208 D10 R3 D90 R14 A40 1 0.17954 0.14858 -0.14684 -0.14035 0.13859 RFO step: Lambda0=4.824819589D-02 Lambda=-1.64745010D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.01667066 RMS(Int)= 0.00047882 Iteration 2 RMS(Cart)= 0.00023387 RMS(Int)= 0.00034930 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00034930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01798 0.00000 0.01211 0.01211 2.03411 R2 2.56096 0.04741 0.00000 0.01227 0.01254 2.57349 R3 2.91018 -0.09772 0.00000 -0.06651 -0.06617 2.84401 R4 4.57308 0.00131 0.00000 -0.01646 -0.01727 4.55581 R5 3.84957 0.00857 0.00000 0.04058 0.04041 3.88997 R6 2.02201 0.02170 0.00000 0.01286 0.01286 2.03486 R7 2.78335 -0.06968 0.00000 -0.03089 -0.03058 2.75277 R8 4.83013 -0.00775 0.00000 0.01100 0.01046 4.84059 R9 4.73358 0.00273 0.00000 0.04210 0.04178 4.77536 R10 4.54919 -0.01184 0.00000 -0.02449 -0.02469 4.52450 R11 2.02201 0.01980 0.00000 0.01214 0.01257 2.03457 R12 1.77937 0.14077 0.00000 0.06408 0.06408 1.84345 R13 4.36221 0.00188 0.00000 -0.11243 -0.11255 4.24966 R14 4.32291 0.01886 0.00000 -0.02037 -0.02006 4.30285 R15 4.33418 -0.00063 0.00000 -0.03761 -0.03716 4.29702 R16 4.29908 0.00304 0.00000 -0.01211 -0.01226 4.28682 R17 2.02201 0.00590 0.00000 0.00885 0.00909 2.03110 R18 1.77937 0.11203 0.00000 0.05833 0.05777 1.83714 R19 4.15740 -0.00616 0.00000 -0.10338 -0.10333 4.05407 R20 4.36200 -0.00115 0.00000 -0.04353 -0.04385 4.31816 R21 4.66624 0.00501 0.00000 -0.06626 -0.06598 4.60026 R22 4.79604 -0.02066 0.00000 -0.00439 -0.00499 4.79105 R23 4.37868 -0.00104 0.00000 -0.04417 -0.04423 4.33445 R24 4.66043 0.04607 0.00000 -0.03354 -0.03239 4.62804 R25 2.02201 0.00930 0.00000 0.00679 0.00662 2.02862 R26 2.02201 0.01206 0.00000 0.00822 0.00857 2.03058 R27 2.91018 -0.09291 0.00000 -0.05217 -0.05150 2.85868 R28 2.02201 0.00734 0.00000 0.00936 0.00958 2.03159 R29 2.02201 0.00941 0.00000 0.00912 0.00888 2.03089 A1 2.09241 0.00288 0.00000 0.00832 0.00850 2.10092 A2 2.09241 -0.00318 0.00000 -0.00166 -0.00156 2.09085 A3 2.17455 -0.00060 0.00000 -0.00891 -0.00909 2.16546 A4 1.72066 -0.00385 0.00000 -0.01477 -0.01455 1.70611 A5 2.09836 0.00030 0.00000 -0.00666 -0.00736 2.09099 A6 2.09836 0.01119 0.00000 0.01553 0.01550 2.11385 A7 2.14145 -0.01663 0.00000 -0.01975 -0.02001 2.12143 A8 2.06538 -0.01085 0.00000 -0.01524 -0.01543 2.04995 A9 2.03956 0.00560 0.00000 0.00575 0.00590 2.04546 A10 2.25906 -0.00522 0.00000 0.00895 0.00891 2.26797 A11 2.02174 -0.00642 0.00000 0.00098 0.00097 2.02270 A12 1.52230 -0.00071 0.00000 0.00412 0.00423 1.52653 A13 1.38974 -0.00596 0.00000 -0.02043 -0.02061 1.36913 A14 1.81533 -0.00304 0.00000 -0.02081 -0.02113 1.79421 A15 0.92728 -0.01185 0.00000 -0.00402 -0.00408 0.92320 A16 1.11854 -0.01376 0.00000 -0.01699 -0.01716 1.10139 A17 2.09241 0.01407 0.00000 0.02268 0.02140 2.11382 A18 2.09836 -0.01221 0.00000 -0.01706 -0.01718 2.08118 A19 1.77829 0.01524 0.00000 0.04591 0.04629 1.82458 A20 2.09241 -0.00186 0.00000 -0.00563 -0.00560 2.08682 A21 1.04851 -0.00294 0.00000 0.04535 0.04489 1.09340 A22 1.77416 0.00140 0.00000 0.05374 0.05339 1.82755 A23 2.11907 -0.00087 0.00000 -0.02992 -0.03021 2.08886 A24 1.86621 -0.00146 0.00000 -0.03586 -0.03584 1.83037 A25 1.86676 -0.00349 0.00000 -0.03376 -0.03381 1.83295 A26 0.83246 0.00278 0.00000 0.01508 0.01472 0.84719 A27 2.03956 0.02053 0.00000 0.02170 0.02089 2.06045 A28 2.14736 -0.00503 0.00000 -0.00857 -0.00930 2.13806 A29 1.52818 0.00467 0.00000 0.01539 0.01560 1.54378 A30 1.97582 0.00643 0.00000 0.02433 0.02455 2.00036 A31 2.09241 -0.01507 0.00000 -0.00752 -0.00803 2.08439 A32 1.91648 0.00340 0.00000 0.03279 0.03261 1.94909 A33 1.23241 -0.00557 0.00000 0.01329 0.01312 1.24553 A34 1.42170 -0.00496 0.00000 0.01464 0.01444 1.43615 A35 1.42819 -0.00053 0.00000 0.01718 0.01709 1.44529 A36 0.79356 0.00068 0.00000 0.01500 0.01506 0.80861 A37 1.52670 -0.01642 0.00000 -0.02860 -0.02834 1.49836 A38 1.00818 -0.01509 0.00000 -0.00256 -0.00272 1.00546 A39 1.14925 -0.00615 0.00000 -0.00336 -0.00333 1.14592 A40 1.97884 -0.01575 0.00000 0.03234 0.03219 2.01103 A41 1.84012 0.01284 0.00000 -0.01856 -0.01871 1.82141 A42 1.08092 -0.01075 0.00000 -0.00368 -0.00403 1.07690 A43 1.21444 -0.00854 0.00000 -0.00734 -0.00741 1.20703 A44 0.88303 -0.00478 0.00000 0.00066 0.00059 0.88363 A45 2.26773 -0.00465 0.00000 0.03418 0.03394 2.30166 A46 1.29135 0.00187 0.00000 -0.02087 -0.02110 1.27025 A47 1.09464 -0.01006 0.00000 -0.00684 -0.00703 1.08761 A48 2.17647 -0.00126 0.00000 -0.02212 -0.02268 2.15379 A49 0.78678 -0.01228 0.00000 -0.02057 -0.02030 0.76648 A50 1.05893 0.00374 0.00000 0.04157 0.04149 1.10041 A51 1.79368 0.00190 0.00000 0.04142 0.04118 1.83487 A52 1.88950 -0.00070 0.00000 -0.02942 -0.02936 1.86014 A53 1.53304 -0.00351 0.00000 0.01905 0.01911 1.55215 A54 2.12907 -0.00292 0.00000 0.02222 0.02212 2.15119 A55 2.09241 -0.00015 0.00000 0.02292 0.02137 2.11378 A56 2.01892 0.00191 0.00000 -0.00516 -0.00475 2.01417 A57 2.16725 -0.00216 0.00000 -0.02218 -0.02216 2.14509 A58 1.09868 -0.01224 0.00000 -0.01681 -0.01697 1.08171 A59 1.59074 0.00483 0.00000 0.02565 0.02596 1.61670 A60 0.74315 0.01573 0.00000 0.01846 0.01834 0.76149 A61 1.90637 0.00273 0.00000 0.03276 0.03241 1.93879 A62 1.36241 -0.00383 0.00000 0.00259 0.00270 1.36510 A63 1.98011 0.02672 0.00000 0.04143 0.04154 2.02165 A64 1.25123 -0.01181 0.00000 0.01451 0.01414 1.26537 A65 1.39866 -0.00727 0.00000 0.00511 0.00530 1.40396 A66 2.01892 0.01577 0.00000 0.01484 0.01395 2.03287 A67 2.16725 -0.00523 0.00000 -0.01081 -0.01150 2.15575 A68 2.09241 -0.00961 0.00000 0.00220 0.00168 2.09410 A69 1.53064 -0.01231 0.00000 -0.02479 -0.02452 1.50612 D1 0.00000 -0.00051 0.00000 0.00834 0.00829 0.00829 D2 3.04483 0.00194 0.00000 0.02801 0.02798 3.07281 D3 -1.82397 0.00057 0.00000 0.00305 0.00325 -1.82071 D4 3.14159 -0.00398 0.00000 -0.02276 -0.02301 3.11858 D5 -0.09676 -0.00153 0.00000 -0.00309 -0.00332 -0.10009 D6 1.31763 -0.00290 0.00000 -0.02804 -0.02805 1.28957 D7 3.14159 0.00470 0.00000 0.04901 0.04965 -3.09194 D8 0.00000 -0.00240 0.00000 -0.00679 -0.00691 -0.00691 D9 2.05669 0.00080 0.00000 -0.02663 -0.02704 2.02965 D10 0.00000 0.00817 0.00000 0.08010 0.08077 0.08077 D11 3.14159 0.00107 0.00000 0.02431 0.02421 -3.11738 D12 -1.08490 0.00427 0.00000 0.00447 0.00408 -1.08083 D13 -2.38541 -0.00673 0.00000 0.00060 0.00075 -2.38466 D14 3.01126 0.00408 0.00000 0.02328 0.02315 3.03441 D15 -1.94240 0.00531 0.00000 0.02645 0.02643 -1.91597 D16 2.11518 0.00385 0.00000 0.02514 0.02507 2.14025 D17 0.09371 -0.00859 0.00000 -0.05587 -0.05625 0.03746 D18 3.14091 -0.00405 0.00000 0.01244 0.01233 -3.12995 D19 1.49532 -0.00737 0.00000 -0.02414 -0.02396 1.47136 D20 1.47563 -0.00536 0.00000 -0.02239 -0.02215 1.45348 D21 3.14159 -0.00588 0.00000 -0.03625 -0.03672 3.10487 D22 -0.09439 -0.00134 0.00000 0.03207 0.03185 -0.06254 D23 -1.73998 -0.00466 0.00000 -0.00451 -0.00443 -1.74441 D24 -1.75967 -0.00264 0.00000 -0.00276 -0.00262 -1.76229 D25 -0.88779 -0.01382 0.00000 -0.03538 -0.03594 -0.92373 D26 2.15941 -0.00928 0.00000 0.03294 0.03263 2.19205 D27 0.51382 -0.01259 0.00000 -0.00365 -0.00365 0.51017 D28 0.49413 -0.01058 0.00000 -0.00190 -0.00184 0.49229 D29 -0.88943 -0.01297 0.00000 -0.04851 -0.04907 -0.93850 D30 2.15777 -0.00843 0.00000 0.01981 0.01951 2.17728 D31 0.51218 -0.01175 0.00000 -0.01678 -0.01678 0.49541 D32 0.49249 -0.00973 0.00000 -0.01503 -0.01497 0.47753 D33 -2.53061 0.00214 0.00000 -0.00511 -0.00516 -2.53577 D34 -3.02750 -0.00448 0.00000 -0.01961 -0.01928 -3.04678 D35 2.41817 0.00624 0.00000 0.00165 0.00160 2.41978 D36 3.13876 -0.00303 0.00000 -0.02334 -0.02395 3.11481 D37 1.21291 -0.00696 0.00000 -0.00034 -0.00025 1.21266 D38 1.72159 0.00079 0.00000 0.00244 0.00249 1.72407 D39 1.22470 -0.00583 0.00000 -0.01207 -0.01164 1.21306 D40 0.38719 0.00489 0.00000 0.00920 0.00924 0.39643 D41 1.10778 -0.00438 0.00000 -0.01579 -0.01631 1.09146 D42 -0.81808 -0.00832 0.00000 0.00721 0.00739 -0.81069 D43 2.95060 0.01628 0.00000 0.00961 0.00963 2.96023 D44 2.45372 0.00966 0.00000 -0.00489 -0.00450 2.44922 D45 1.61620 0.02039 0.00000 0.01637 0.01639 1.63259 D46 2.33679 0.01112 0.00000 -0.00861 -0.00917 2.32763 D47 0.41094 0.00718 0.00000 0.01439 0.01453 0.42547 D48 -2.61042 0.00227 0.00000 -0.01545 -0.01559 -2.62600 D49 1.40984 0.00203 0.00000 -0.00639 -0.00665 1.40319 D50 2.40156 0.00800 0.00000 -0.00896 -0.00906 2.39250 D51 -0.98944 0.01524 0.00000 -0.00194 -0.00183 -0.99127 D52 -3.13837 0.00573 0.00000 -0.01821 -0.01795 3.12686 D53 -0.58606 0.01198 0.00000 -0.00363 -0.00340 -0.58947 D54 -1.03394 0.00340 0.00000 -0.01367 -0.01340 -1.04733 D55 2.51057 0.00469 0.00000 0.00193 0.00197 2.51255 D56 -2.76568 0.00512 0.00000 0.00578 0.00593 -2.75975 D57 -3.04908 -0.00731 0.00000 -0.01076 -0.01070 -3.05978 D58 -1.50619 -0.00032 0.00000 0.00931 0.00819 -1.49800 D59 2.56922 0.00276 0.00000 0.00349 0.00337 2.57258 D60 -2.00872 0.00434 0.00000 -0.01306 -0.01327 -2.02200 D61 0.87754 0.01634 0.00000 0.03551 0.03629 0.91383 D62 -2.17279 0.01146 0.00000 -0.03041 -0.02998 -2.20277 D63 -0.57711 0.00178 0.00000 0.00366 0.00350 -0.57361 D64 -0.98750 0.01576 0.00000 0.00678 0.00658 -0.98092 D65 -0.93165 -0.00943 0.00000 -0.01415 -0.01418 -0.94583 D66 -1.10795 -0.00840 0.00000 -0.00920 -0.00921 -1.11716 D67 -0.53723 0.00972 0.00000 -0.00274 -0.00269 -0.53992 D68 -1.84351 0.01539 0.00000 -0.00250 -0.00213 -1.84563 D69 -2.29070 0.00650 0.00000 -0.01016 -0.00981 -2.30051 D70 3.13529 0.00589 0.00000 -0.03667 -0.03645 3.09883 D71 -0.97751 0.00203 0.00000 0.01413 0.01467 -0.96284 D72 0.48463 -0.01381 0.00000 -0.00384 -0.00371 0.48093 D73 0.45813 -0.01356 0.00000 -0.00251 -0.00227 0.45586 D74 -0.94042 -0.01645 0.00000 -0.04180 -0.04202 -0.98244 D75 2.09784 -0.00655 0.00000 0.02837 0.02830 2.12614 D76 0.50148 -0.00919 0.00000 0.00208 0.00221 0.50369 D77 0.47498 -0.00894 0.00000 0.00341 0.00364 0.47862 D78 -0.92357 -0.01183 0.00000 -0.03588 -0.03611 -0.95968 D79 2.11469 -0.00193 0.00000 0.03429 0.03421 2.14890 D80 -0.15174 0.00601 0.00000 0.00999 0.01009 -0.14165 D81 -0.17824 0.00626 0.00000 0.01132 0.01153 -0.16672 D82 -1.57679 0.00337 0.00000 -0.02797 -0.02822 -1.60501 D83 1.46147 0.01327 0.00000 0.04220 0.04210 1.50357 D84 -0.57222 -0.00056 0.00000 0.00687 0.00682 -0.56540 D85 -0.59873 -0.00032 0.00000 0.00820 0.00825 -0.59047 D86 -1.99727 -0.00320 0.00000 -0.03109 -0.03149 -2.02877 D87 1.04099 0.00669 0.00000 0.03908 0.03882 1.07981 D88 -1.71654 -0.00475 0.00000 -0.02778 -0.02757 -1.74411 D89 -1.74305 -0.00451 0.00000 -0.02644 -0.02613 -1.76918 D90 3.14159 -0.00739 0.00000 -0.06574 -0.06588 3.07571 D91 -0.10333 0.00250 0.00000 0.00443 0.00444 -0.09889 D92 1.52838 -0.00021 0.00000 0.02032 0.02034 1.54873 D93 1.50188 0.00003 0.00000 0.02165 0.02178 1.52366 D94 0.10333 -0.00285 0.00000 -0.01764 -0.01797 0.08536 D95 3.14159 0.00704 0.00000 0.05253 0.05235 -3.08925 D96 -0.57208 -0.00035 0.00000 -0.00214 -0.00233 -0.57441 D97 -0.92941 -0.00693 0.00000 -0.00771 -0.00768 -0.93709 D98 0.95243 0.01541 0.00000 0.04187 0.04246 0.99489 D99 -2.09058 0.00578 0.00000 -0.02421 -0.02434 -2.11492 Item Value Threshold Converged? Maximum Force 0.140766 0.000450 NO RMS Force 0.019470 0.000300 NO Maximum Displacement 0.087810 0.001800 NO RMS Displacement 0.016677 0.001200 NO Predicted change in Energy=-3.861540D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278382 1.879718 0.144080 2 1 0 -0.797051 1.835063 0.134033 3 6 0 0.917734 3.082125 0.137541 4 1 0 0.365002 4.006211 0.129945 5 6 0 1.079996 0.606135 0.124599 6 1 0 2.155070 0.624546 0.179858 7 1 0 0.613430 -0.250422 0.108847 8 6 0 2.368150 3.174688 0.236076 9 1 0 2.931254 2.260227 0.279575 10 1 0 2.838056 4.025728 0.242256 11 6 0 1.660351 1.593868 -1.810544 12 1 0 2.227418 0.682860 -1.840632 13 1 0 0.587481 1.582222 -1.869203 14 6 0 2.473633 2.867254 -1.884479 15 1 0 1.920035 3.788182 -1.919003 16 1 0 3.548104 2.886596 -1.873612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076407 0.000000 3 C 1.361835 2.120297 0.000000 4 H 2.128303 2.462573 1.076803 0.000000 5 C 1.504985 2.243582 2.481334 3.474444 0.000000 6 H 2.258029 3.190999 2.751815 3.826551 1.076650 7 H 2.156617 2.517805 3.346535 4.263929 0.975512 8 C 2.460191 3.438533 1.456703 2.171473 2.875627 9 H 2.683444 3.755290 2.179438 3.107490 2.487406 10 H 3.341695 4.245554 2.142193 2.475680 3.846847 11 C 2.410831 3.142989 2.561528 3.356013 2.248823 12 H 3.028249 3.791344 3.374153 4.289105 2.276970 13 H 2.058484 2.448226 2.527013 3.149891 2.273887 14 C 3.147921 3.979596 2.560382 3.130728 3.330356 15 H 3.254776 3.925835 2.394263 2.581444 3.873938 16 H 3.971897 4.900687 3.316899 3.924273 3.909591 6 7 8 9 10 6 H 0.000000 7 H 1.774054 0.000000 8 C 2.559647 3.850534 0.000000 9 H 1.813245 3.421230 1.074811 0.000000 10 H 3.469641 4.822056 0.972172 1.768353 0.000000 11 C 2.268487 2.860335 2.681162 2.535316 3.393364 12 H 2.022625 2.697488 3.246803 2.734729 3.985733 13 H 2.751932 2.696653 3.184169 3.251186 3.936251 14 C 3.064753 4.141692 2.145320 2.293693 2.449055 15 H 3.803821 4.704223 2.285070 2.861984 2.360134 16 H 3.357701 4.731104 2.434353 2.325738 2.505731 11 12 13 14 15 11 C 0.000000 12 H 1.073502 0.000000 13 H 1.074535 1.870578 0.000000 14 C 1.512748 2.198663 2.282348 0.000000 15 H 2.212287 3.121482 2.577681 1.075069 0.000000 16 H 2.288828 2.569387 3.235228 1.074700 1.861593 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 -1.269767 0.504743 -0.434452 2 1 0 -1.968091 0.678182 -1.235023 3 6 0 -0.100945 1.201289 -0.377243 4 1 0 0.143709 1.939819 -1.121705 5 6 0 -1.568508 -0.541866 0.604944 6 1 0 -0.907426 -0.701668 1.439575 7 1 0 -2.398937 -1.050151 0.544465 8 6 0 0.823248 1.049023 0.738403 9 1 0 0.575085 0.340175 1.507277 10 1 0 1.656562 1.546167 0.798009 11 6 0 0.293562 -1.329676 -0.379564 12 1 0 0.083156 -2.088375 0.350169 13 1 0 -0.360307 -1.168032 -1.216793 14 6 0 1.646907 -0.665602 -0.253586 15 1 0 1.901110 0.052100 -1.012569 16 1 0 2.328156 -0.855682 0.555580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7374898 3.5531243 2.6284113 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4356616309 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.223595806464 A.U. after 14 cycles Convg = 0.5100D-08 -V/T = 1.0105 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 0.053813772 -0.115593779 0.025942510 2 1 -0.013443534 -0.005659549 -0.001055671 3 6 0.088374069 0.033775059 0.043603863 4 1 -0.008535218 0.013471780 -0.001594984 5 6 -0.028875045 0.182322850 0.005762246 6 1 0.011552060 -0.002729706 0.014837071 7 1 -0.049093903 -0.089312607 -0.005215486 8 6 -0.131568178 -0.082221434 -0.023190799 9 1 0.014042593 -0.011398360 0.016329278 10 1 0.049840984 0.096097593 0.008534597 11 6 0.093913202 0.097153229 -0.042780391 12 1 0.005987659 -0.014073125 -0.013017581 13 1 -0.007926693 0.004469343 -0.023927220 14 6 -0.083243590 -0.113779485 0.020603587 15 1 -0.003891304 0.013170745 -0.017055423 16 1 0.009053125 -0.005692553 -0.007775598 ------------------------------------------------------------------- Cartesian Forces: Max 0.182322850 RMS 0.056316191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101986578 RMS 0.015158599 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 --- -0.03959 0.00054 0.00260 0.00422 0.00538 Eigenvalues --- 0.00687 0.00761 0.00824 0.00876 0.00994 Eigenvalues --- 0.01083 0.01369 0.01493 0.01630 0.01720 Eigenvalues --- 0.01797 0.02074 0.02211 0.02258 0.02410 Eigenvalues --- 0.02805 0.03480 0.03713 0.04726 0.05311 Eigenvalues --- 0.05653 0.06208 0.09367 0.14727 0.17265 Eigenvalues --- 0.22326 0.26329 0.28285 0.28998 0.30633 Eigenvalues --- 0.32677 0.35125 0.40012 0.41308 0.52938 Eigenvalues --- 0.54887 0.67665 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R21 R24 1 -0.32464 -0.28965 0.20895 -0.20330 -0.20003 D10 R3 D90 A40 R14 1 0.17912 0.16202 -0.14750 0.13999 -0.13864 RFO step: Lambda0=3.596817172D-02 Lambda=-1.20613253D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.01697391 RMS(Int)= 0.00053384 Iteration 2 RMS(Cart)= 0.00025734 RMS(Int)= 0.00039439 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00039439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03411 0.01368 0.00000 0.01166 0.01166 2.04578 R2 2.57349 0.03699 0.00000 0.01105 0.01137 2.58486 R3 2.84401 -0.07894 0.00000 -0.06357 -0.06317 2.78084 R4 4.55581 0.00107 0.00000 -0.00867 -0.00952 4.54629 R5 3.88997 0.00915 0.00000 0.05340 0.05312 3.94309 R6 2.03486 0.01595 0.00000 0.01147 0.01147 2.04633 R7 2.75277 -0.05493 0.00000 -0.02831 -0.02794 2.72483 R8 4.84059 -0.00516 0.00000 0.02116 0.02052 4.86110 R9 4.77536 0.00412 0.00000 0.05382 0.05341 4.82877 R10 4.52450 -0.00856 0.00000 -0.01642 -0.01658 4.50793 R11 2.03457 0.01498 0.00000 0.01171 0.01220 2.04678 R12 1.84345 0.10199 0.00000 0.05863 0.05863 1.90208 R13 4.24966 0.00245 0.00000 -0.10928 -0.10931 4.14035 R14 4.30285 0.01729 0.00000 -0.01214 -0.01178 4.29107 R15 4.29702 0.00036 0.00000 -0.03391 -0.03338 4.26364 R16 4.28682 0.00398 0.00000 -0.00469 -0.00499 4.28183 R17 2.03110 0.00541 0.00000 0.01036 0.01064 2.04174 R18 1.83714 0.08178 0.00000 0.05409 0.05353 1.89067 R19 4.05407 -0.00373 0.00000 -0.10075 -0.10059 3.95348 R20 4.31816 -0.00069 0.00000 -0.04119 -0.04155 4.27661 R21 4.60026 0.00474 0.00000 -0.06300 -0.06267 4.53760 R22 4.79105 -0.01510 0.00000 0.00551 0.00482 4.79587 R23 4.33445 -0.00029 0.00000 -0.04112 -0.04111 4.29334 R24 4.62804 0.03814 0.00000 -0.02659 -0.02548 4.60256 R25 2.02862 0.00768 0.00000 0.00784 0.00766 2.03628 R26 2.03058 0.00971 0.00000 0.00886 0.00922 2.03979 R27 2.85868 -0.07697 0.00000 -0.05593 -0.05514 2.80353 R28 2.03159 0.00645 0.00000 0.01068 0.01094 2.04252 R29 2.03089 0.00740 0.00000 0.00947 0.00921 2.04010 A1 2.10092 0.00162 0.00000 0.00647 0.00667 2.10758 A2 2.09085 -0.00242 0.00000 -0.00202 -0.00193 2.08892 A3 2.16546 -0.00070 0.00000 -0.00976 -0.00994 2.15551 A4 1.70611 -0.00311 0.00000 -0.01386 -0.01363 1.69248 A5 2.09099 0.00070 0.00000 -0.00536 -0.00617 2.08482 A6 2.11385 0.00923 0.00000 0.01486 0.01482 2.12868 A7 2.12143 -0.01353 0.00000 -0.01882 -0.01912 2.10231 A8 2.04995 -0.00949 0.00000 -0.01804 -0.01822 2.03173 A9 2.04546 0.00445 0.00000 0.00539 0.00553 2.05099 A10 2.26797 -0.00440 0.00000 0.00810 0.00805 2.27602 A11 2.02270 -0.00528 0.00000 0.00033 0.00032 2.02302 A12 1.52653 -0.00021 0.00000 0.00570 0.00582 1.53236 A13 1.36913 -0.00521 0.00000 -0.02159 -0.02177 1.34736 A14 1.79421 -0.00301 0.00000 -0.02336 -0.02371 1.77050 A15 0.92320 -0.01015 0.00000 -0.00655 -0.00662 0.91658 A16 1.10139 -0.01192 0.00000 -0.02079 -0.02093 1.08045 A17 2.11382 0.01160 0.00000 0.02130 0.01972 2.13353 A18 2.08118 -0.00926 0.00000 -0.01424 -0.01429 2.06689 A19 1.82458 0.01297 0.00000 0.04861 0.04896 1.87354 A20 2.08682 -0.00266 0.00000 -0.00998 -0.00995 2.07687 A21 1.09340 -0.00241 0.00000 0.04672 0.04618 1.13959 A22 1.82755 0.00117 0.00000 0.05524 0.05486 1.88241 A23 2.08886 -0.00135 0.00000 -0.03284 -0.03318 2.05568 A24 1.83037 -0.00188 0.00000 -0.03899 -0.03896 1.79141 A25 1.83295 -0.00327 0.00000 -0.03548 -0.03553 1.79742 A26 0.84719 0.00182 0.00000 0.01317 0.01271 0.85990 A27 2.06045 0.01605 0.00000 0.02050 0.01948 2.07994 A28 2.13806 -0.00362 0.00000 -0.00888 -0.00966 2.12840 A29 1.54378 0.00398 0.00000 0.01672 0.01693 1.56072 A30 2.00036 0.00530 0.00000 0.02560 0.02581 2.02618 A31 2.08439 -0.01233 0.00000 -0.01000 -0.01050 2.07389 A32 1.94909 0.00220 0.00000 0.03259 0.03237 1.98146 A33 1.24553 -0.00457 0.00000 0.01349 0.01336 1.25890 A34 1.43615 -0.00341 0.00000 0.01591 0.01574 1.45188 A35 1.44529 -0.00024 0.00000 0.01844 0.01836 1.46365 A36 0.80861 0.00025 0.00000 0.01401 0.01402 0.82263 A37 1.49836 -0.01309 0.00000 -0.02933 -0.02905 1.46931 A38 1.00546 -0.01257 0.00000 -0.00442 -0.00460 1.00086 A39 1.14592 -0.00539 0.00000 -0.00487 -0.00480 1.14111 A40 2.01103 -0.01264 0.00000 0.03364 0.03348 2.04451 A41 1.82141 0.00959 0.00000 -0.02146 -0.02161 1.79980 A42 1.07690 -0.00904 0.00000 -0.00543 -0.00585 1.07105 A43 1.20703 -0.00701 0.00000 -0.00803 -0.00808 1.19895 A44 0.88363 -0.00397 0.00000 -0.00095 -0.00101 0.88262 A45 2.30166 -0.00351 0.00000 0.03532 0.03507 2.33673 A46 1.27025 0.00112 0.00000 -0.02225 -0.02250 1.24776 A47 1.08761 -0.00785 0.00000 -0.00567 -0.00591 1.08170 A48 2.15379 -0.00153 0.00000 -0.02374 -0.02443 2.12936 A49 0.76648 -0.00921 0.00000 -0.01672 -0.01641 0.75007 A50 1.10041 0.00339 0.00000 0.04363 0.04351 1.14392 A51 1.83487 0.00104 0.00000 0.03989 0.03965 1.87452 A52 1.86014 -0.00034 0.00000 -0.02759 -0.02756 1.83258 A53 1.55215 -0.00204 0.00000 0.02324 0.02326 1.57541 A54 2.15119 -0.00198 0.00000 0.02260 0.02243 2.17363 A55 2.11378 -0.00076 0.00000 0.01822 0.01642 2.13020 A56 2.01417 0.00199 0.00000 -0.00213 -0.00168 2.01249 A57 2.14509 -0.00173 0.00000 -0.02315 -0.02310 2.12199 A58 1.08171 -0.01025 0.00000 -0.01826 -0.01844 1.06327 A59 1.61670 0.00535 0.00000 0.03026 0.03065 1.64735 A60 0.76149 0.01092 0.00000 0.01672 0.01654 0.77802 A61 1.93879 0.00151 0.00000 0.03218 0.03172 1.97051 A62 1.36510 -0.00302 0.00000 0.00310 0.00324 1.36834 A63 2.02165 0.02096 0.00000 0.04436 0.04446 2.06612 A64 1.26537 -0.00938 0.00000 0.01398 0.01356 1.27893 A65 1.40396 -0.00552 0.00000 0.00536 0.00553 1.40949 A66 2.03287 0.01279 0.00000 0.01521 0.01410 2.04697 A67 2.15575 -0.00366 0.00000 -0.01052 -0.01129 2.14446 A68 2.09410 -0.00886 0.00000 -0.00254 -0.00312 2.09097 A69 1.50612 -0.00973 0.00000 -0.02570 -0.02536 1.48076 D1 0.00829 -0.00053 0.00000 0.00744 0.00740 0.01569 D2 3.07281 0.00209 0.00000 0.03026 0.03026 3.10307 D3 -1.82071 0.00054 0.00000 0.00306 0.00330 -1.81742 D4 3.11858 -0.00423 0.00000 -0.02662 -0.02687 3.09171 D5 -0.10009 -0.00161 0.00000 -0.00380 -0.00401 -0.10410 D6 1.28957 -0.00315 0.00000 -0.03099 -0.03097 1.25860 D7 -3.09194 0.00468 0.00000 0.05354 0.05430 -3.03765 D8 -0.00691 -0.00194 0.00000 -0.00672 -0.00687 -0.01378 D9 2.02965 0.00018 0.00000 -0.02799 -0.02844 2.00121 D10 0.08077 0.00828 0.00000 0.08725 0.08804 0.16881 D11 -3.11738 0.00166 0.00000 0.02699 0.02687 -3.09051 D12 -1.08083 0.00378 0.00000 0.00571 0.00531 -1.07552 D13 -2.38466 -0.00510 0.00000 0.00253 0.00270 -2.38196 D14 3.03441 0.00273 0.00000 0.01993 0.01979 3.05420 D15 -1.91597 0.00432 0.00000 0.02655 0.02651 -1.88946 D16 2.14025 0.00280 0.00000 0.02324 0.02316 2.16340 D17 0.03746 -0.00809 0.00000 -0.06178 -0.06217 -0.02472 D18 -3.12995 -0.00353 0.00000 0.01133 0.01122 -3.11872 D19 1.47136 -0.00693 0.00000 -0.02816 -0.02799 1.44337 D20 1.45348 -0.00497 0.00000 -0.02587 -0.02563 1.42785 D21 3.10487 -0.00533 0.00000 -0.03936 -0.03985 3.06502 D22 -0.06254 -0.00077 0.00000 0.03375 0.03355 -0.02899 D23 -1.74441 -0.00417 0.00000 -0.00573 -0.00567 -1.75009 D24 -1.76229 -0.00220 0.00000 -0.00345 -0.00331 -1.76560 D25 -0.92373 -0.01221 0.00000 -0.04004 -0.04063 -0.96436 D26 2.19205 -0.00766 0.00000 0.03307 0.03277 2.22482 D27 0.51017 -0.01106 0.00000 -0.00642 -0.00645 0.50373 D28 0.49229 -0.00909 0.00000 -0.00413 -0.00408 0.48821 D29 -0.93850 -0.01173 0.00000 -0.05467 -0.05521 -0.99371 D30 2.17728 -0.00717 0.00000 0.01844 0.01819 2.19547 D31 0.49541 -0.01057 0.00000 -0.02105 -0.02103 0.47437 D32 0.47753 -0.00860 0.00000 -0.01876 -0.01867 0.45886 D33 -2.53577 0.00212 0.00000 -0.00274 -0.00280 -2.53857 D34 -3.04678 -0.00292 0.00000 -0.01543 -0.01507 -3.06185 D35 2.41978 0.00481 0.00000 0.00066 0.00061 2.42039 D36 3.11481 -0.00190 0.00000 -0.02178 -0.02244 3.09238 D37 1.21266 -0.00558 0.00000 0.00049 0.00058 1.21324 D38 1.72407 0.00138 0.00000 0.00667 0.00671 1.73078 D39 1.21306 -0.00365 0.00000 -0.00602 -0.00556 1.20750 D40 0.39643 0.00408 0.00000 0.01007 0.01012 0.40655 D41 1.09146 -0.00263 0.00000 -0.01237 -0.01293 1.07854 D42 -0.81069 -0.00632 0.00000 0.00989 0.01009 -0.80060 D43 2.96023 0.01388 0.00000 0.01221 0.01222 2.97245 D44 2.44922 0.00884 0.00000 -0.00048 -0.00005 2.44918 D45 1.63259 0.01657 0.00000 0.01561 0.01564 1.64823 D46 2.32763 0.00986 0.00000 -0.00683 -0.00741 2.32021 D47 0.42547 0.00618 0.00000 0.01544 0.01561 0.44108 D48 -2.62600 0.00209 0.00000 -0.01429 -0.01443 -2.64044 D49 1.40319 0.00236 0.00000 -0.00262 -0.00294 1.40026 D50 2.39250 0.00672 0.00000 -0.00760 -0.00771 2.38479 D51 -0.99127 0.01298 0.00000 -0.00154 -0.00141 -0.99268 D52 3.12686 0.00517 0.00000 -0.01690 -0.01659 3.11027 D53 -0.58947 0.01036 0.00000 -0.00269 -0.00242 -0.59188 D54 -1.04733 0.00331 0.00000 -0.01266 -0.01235 -1.05968 D55 2.51255 0.00437 0.00000 0.00417 0.00416 2.51671 D56 -2.75975 0.00468 0.00000 0.00633 0.00647 -2.75328 D57 -3.05978 -0.00575 0.00000 -0.01124 -0.01117 -3.07095 D58 -1.49800 -0.00148 0.00000 0.00395 0.00264 -1.49537 D59 2.57258 0.00271 0.00000 0.00495 0.00480 2.57738 D60 -2.02200 0.00330 0.00000 -0.01486 -0.01506 -2.03706 D61 0.91383 0.01452 0.00000 0.04044 0.04125 0.95508 D62 -2.20277 0.00999 0.00000 -0.03035 -0.02983 -2.23260 D63 -0.57361 0.00180 0.00000 0.00401 0.00386 -0.56974 D64 -0.98092 0.01334 0.00000 0.00864 0.00844 -0.97248 D65 -0.94583 -0.00731 0.00000 -0.01309 -0.01304 -0.95886 D66 -1.11716 -0.00663 0.00000 -0.00875 -0.00876 -1.12593 D67 -0.53992 0.00778 0.00000 -0.00382 -0.00376 -0.54368 D68 -1.84563 0.01300 0.00000 -0.00091 -0.00047 -1.84610 D69 -2.30051 0.00587 0.00000 -0.00803 -0.00765 -2.30816 D70 3.09883 0.00514 0.00000 -0.03585 -0.03562 3.06321 D71 -0.96284 0.00158 0.00000 0.01718 0.01786 -0.94499 D72 0.48093 -0.01159 0.00000 -0.00464 -0.00448 0.47645 D73 0.45586 -0.01094 0.00000 -0.00296 -0.00270 0.45316 D74 -0.98244 -0.01431 0.00000 -0.04550 -0.04574 -1.02817 D75 2.12614 -0.00529 0.00000 0.02998 0.02993 2.15607 D76 0.50369 -0.00763 0.00000 0.00118 0.00133 0.50502 D77 0.47862 -0.00698 0.00000 0.00286 0.00311 0.48173 D78 -0.95968 -0.01035 0.00000 -0.03968 -0.03993 -0.99960 D79 2.14890 -0.00133 0.00000 0.03580 0.03574 2.18465 D80 -0.14165 0.00514 0.00000 0.01166 0.01176 -0.12989 D81 -0.16672 0.00580 0.00000 0.01335 0.01354 -0.15318 D82 -1.60501 0.00242 0.00000 -0.02919 -0.02950 -1.63451 D83 1.50357 0.01145 0.00000 0.04629 0.04617 1.54974 D84 -0.56540 -0.00022 0.00000 0.00761 0.00755 -0.55785 D85 -0.59047 0.00044 0.00000 0.00929 0.00934 -0.58114 D86 -2.02877 -0.00294 0.00000 -0.03325 -0.03370 -2.06247 D87 1.07981 0.00609 0.00000 0.04223 0.04197 1.12178 D88 -1.74411 -0.00411 0.00000 -0.02995 -0.02969 -1.77380 D89 -1.76918 -0.00346 0.00000 -0.02827 -0.02791 -1.79709 D90 3.07571 -0.00683 0.00000 -0.07081 -0.07095 3.00477 D91 -0.09889 0.00219 0.00000 0.00468 0.00472 -0.09417 D92 1.54873 -0.00037 0.00000 0.02060 0.02065 1.56938 D93 1.52366 0.00029 0.00000 0.02228 0.02243 1.54609 D94 0.08536 -0.00309 0.00000 -0.02026 -0.02061 0.06475 D95 -3.08925 0.00594 0.00000 0.05522 0.05506 -3.03418 D96 -0.57441 -0.00090 0.00000 -0.00438 -0.00460 -0.57901 D97 -0.93709 -0.00390 0.00000 -0.00644 -0.00636 -0.94346 D98 0.99489 0.01394 0.00000 0.04708 0.04775 1.04264 D99 -2.11492 0.00517 0.00000 -0.02540 -0.02531 -2.14024 Item Value Threshold Converged? Maximum Force 0.101987 0.000450 NO RMS Force 0.015159 0.000300 NO Maximum Displacement 0.095886 0.001800 NO RMS Displacement 0.016980 0.001200 NO Predicted change in Energy=-3.067222D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289665 1.878590 0.155066 2 1 0 -0.791037 1.816507 0.140672 3 6 0 0.920736 3.092148 0.148731 4 1 0 0.370145 4.024586 0.143746 5 6 0 1.091305 0.645883 0.097772 6 1 0 2.169139 0.652049 0.204355 7 1 0 0.609979 -0.237220 0.058107 8 6 0 2.359078 3.168273 0.215854 9 1 0 2.931667 2.255415 0.294526 10 1 0 2.842709 4.043963 0.232092 11 6 0 1.662846 1.583506 -1.798172 12 1 0 2.238634 0.674897 -1.861573 13 1 0 0.587320 1.587653 -1.889591 14 6 0 2.451683 2.838980 -1.848081 15 1 0 1.902035 3.766999 -1.918199 16 1 0 3.531141 2.852771 -1.855968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082579 0.000000 3 C 1.367850 2.134829 0.000000 4 H 2.147534 2.494788 1.082874 0.000000 5 C 1.471556 2.217073 2.452733 3.455114 0.000000 6 H 2.244829 3.181613 2.741475 3.822833 1.083108 7 H 2.142115 2.487460 3.345067 4.269408 1.006538 8 C 2.439149 3.428724 1.441918 2.166639 2.825534 9 H 2.672382 3.751645 2.182938 3.116744 2.452802 10 H 3.348553 4.263101 2.146364 2.474218 3.825232 11 C 2.405793 3.136072 2.572384 3.376536 2.190981 12 H 3.051916 3.806727 3.409000 4.328160 2.270735 13 H 2.086592 2.464592 2.555275 3.181237 2.256223 14 C 3.099882 3.939014 2.528864 3.115420 3.232127 15 H 3.234850 3.911011 2.385492 2.581600 3.802997 16 H 3.937062 4.872540 3.300051 3.919682 3.826259 6 7 8 9 10 6 H 0.000000 7 H 1.800880 0.000000 8 C 2.523408 3.831659 0.000000 9 H 1.777741 3.414580 1.080443 0.000000 10 H 3.458257 4.831551 1.000498 1.791847 0.000000 11 C 2.265847 2.805235 2.655660 2.537864 3.401161 12 H 2.067223 2.677619 3.247635 2.761720 4.012349 13 H 2.786058 2.669120 3.173387 3.272956 3.952439 14 C 3.012473 4.060595 2.092090 2.271937 2.435571 15 H 3.778821 4.648544 2.263083 2.870745 2.363329 16 H 3.308045 4.663144 2.401192 2.311023 2.500574 11 12 13 14 15 11 C 0.000000 12 H 1.077554 0.000000 13 H 1.079412 1.886994 0.000000 14 C 1.483567 2.174587 2.245750 0.000000 15 H 2.199832 3.110885 2.545357 1.080855 0.000000 16 H 2.259403 2.532537 3.204331 1.079575 1.869136 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 -1.269040 0.514957 -0.405452 2 1 0 -1.987073 0.681270 -1.198387 3 6 0 -0.094753 1.215371 -0.366909 4 1 0 0.151321 1.963257 -1.110366 5 6 0 -1.519471 -0.533343 0.596460 6 1 0 -0.879427 -0.673035 1.458987 7 1 0 -2.368493 -1.069488 0.526960 8 6 0 0.835631 1.023068 0.717771 9 1 0 0.583480 0.335641 1.512266 10 1 0 1.691723 1.537291 0.778407 11 6 0 0.274244 -1.330390 -0.377038 12 1 0 0.089420 -2.114810 0.338258 13 1 0 -0.364463 -1.173494 -1.232940 14 6 0 1.594365 -0.663625 -0.260099 15 1 0 1.866926 0.035533 -1.038005 16 1 0 2.290725 -0.878389 0.536419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7781983 3.6803483 2.6854611 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0201395656 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.192848751042 A.U. after 14 cycles Convg = 0.3578D-08 -V/T = 1.0090 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 0.040354993 -0.083315206 0.023579120 2 1 -0.009627431 -0.003687137 -0.000920773 3 6 0.063958133 0.026188397 0.041935731 4 1 -0.006978878 0.008593774 -0.001257272 5 6 -0.026603421 0.132996500 0.007145937 6 1 0.006430099 -0.004776708 0.014700653 7 1 -0.032395936 -0.063090638 -0.006814753 8 6 -0.096871714 -0.055841688 -0.023449150 9 1 0.012328710 -0.006522119 0.017138221 10 1 0.036541825 0.070020735 0.008497160 11 6 0.075090642 0.072725248 -0.037955197 12 1 0.003481884 -0.012966807 -0.013418751 13 1 -0.005574519 0.002080531 -0.024259138 14 6 -0.065513363 -0.088610133 0.021389632 15 1 -0.001773594 0.010346827 -0.017941171 16 1 0.007152572 -0.004141576 -0.008370249 ------------------------------------------------------------------- Cartesian Forces: Max 0.132996500 RMS 0.042345520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071113897 RMS 0.011084577 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 --- -0.05238 0.00054 0.00260 0.00425 0.00543 Eigenvalues --- 0.00689 0.00760 0.00829 0.00876 0.00990 Eigenvalues --- 0.01087 0.01415 0.01491 0.01628 0.01719 Eigenvalues --- 0.01802 0.02093 0.02212 0.02251 0.02408 Eigenvalues --- 0.02796 0.03480 0.03704 0.04704 0.05301 Eigenvalues --- 0.05622 0.06195 0.09399 0.15290 0.17996 Eigenvalues --- 0.22375 0.26267 0.28217 0.28952 0.30571 Eigenvalues --- 0.32657 0.35020 0.40007 0.41307 0.52886 Eigenvalues --- 0.54482 0.67393 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R21 R24 1 -0.32139 -0.28792 0.21819 -0.19681 -0.18991 D10 R3 D90 A40 R14 1 0.18106 0.18033 -0.14952 0.14183 -0.13436 RFO step: Lambda0=1.901514263D-02 Lambda=-7.96415638D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.01745138 RMS(Int)= 0.00061513 Iteration 2 RMS(Cart)= 0.00030146 RMS(Int)= 0.00044719 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00044719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04578 0.00983 0.00000 0.01195 0.01195 2.05773 R2 2.58486 0.02634 0.00000 0.01200 0.01237 2.59724 R3 2.78084 -0.05693 0.00000 -0.05910 -0.05864 2.72220 R4 4.54629 0.00160 0.00000 0.01233 0.01142 4.55771 R5 3.94309 0.00946 0.00000 0.07911 0.07868 4.02177 R6 2.04633 0.01095 0.00000 0.01102 0.01102 2.05735 R7 2.72483 -0.03940 0.00000 -0.02890 -0.02845 2.69638 R8 4.86110 -0.00196 0.00000 0.04296 0.04210 4.90320 R9 4.82877 0.00575 0.00000 0.07800 0.07751 4.90628 R10 4.50793 -0.00471 0.00000 0.00523 0.00512 4.51304 R11 2.04678 0.01039 0.00000 0.01144 0.01200 2.05878 R12 1.90208 0.07111 0.00000 0.05916 0.05916 1.96124 R13 4.14035 0.00245 0.00000 -0.09272 -0.09264 4.04771 R14 4.29107 0.01473 0.00000 0.00695 0.00741 4.29847 R15 4.26364 0.00122 0.00000 -0.02328 -0.02261 4.24103 R16 4.28183 0.00458 0.00000 0.01163 0.01115 4.29298 R17 2.04174 0.00465 0.00000 0.01244 0.01275 2.05449 R18 1.89067 0.05785 0.00000 0.05658 0.05601 1.94668 R19 3.95348 -0.00218 0.00000 -0.08524 -0.08490 3.86857 R20 4.27661 -0.00033 0.00000 -0.03059 -0.03102 4.24559 R21 4.53760 0.00412 0.00000 -0.04789 -0.04753 4.49007 R22 4.79587 -0.00917 0.00000 0.02673 0.02593 4.82180 R23 4.29334 0.00037 0.00000 -0.02897 -0.02881 4.26453 R24 4.60256 0.03000 0.00000 -0.00626 -0.00515 4.59741 R25 2.03628 0.00640 0.00000 0.01070 0.01050 2.04678 R26 2.03979 0.00729 0.00000 0.01001 0.01035 2.05015 R27 2.80353 -0.05747 0.00000 -0.06256 -0.06166 2.74187 R28 2.04252 0.00530 0.00000 0.01258 0.01286 2.05538 R29 2.04010 0.00568 0.00000 0.01108 0.01082 2.05093 A1 2.10758 0.00061 0.00000 0.00234 0.00256 2.11015 A2 2.08892 -0.00166 0.00000 -0.00217 -0.00204 2.08689 A3 2.15551 -0.00064 0.00000 -0.00969 -0.00980 2.14571 A4 1.69248 -0.00222 0.00000 -0.01080 -0.01056 1.68192 A5 2.08482 0.00084 0.00000 -0.00224 -0.00320 2.08162 A6 2.12868 0.00676 0.00000 0.01137 0.01131 2.13999 A7 2.10231 -0.00982 0.00000 -0.01468 -0.01505 2.08726 A8 2.03173 -0.00760 0.00000 -0.02277 -0.02288 2.00886 A9 2.05099 0.00319 0.00000 0.00457 0.00467 2.05566 A10 2.27602 -0.00331 0.00000 0.00526 0.00521 2.28122 A11 2.02302 -0.00393 0.00000 -0.00189 -0.00186 2.02116 A12 1.53236 0.00019 0.00000 0.00850 0.00858 1.54094 A13 1.34736 -0.00432 0.00000 -0.02202 -0.02224 1.32512 A14 1.77050 -0.00292 0.00000 -0.02631 -0.02674 1.74375 A15 0.91658 -0.00790 0.00000 -0.01185 -0.01188 0.90470 A16 1.08045 -0.00948 0.00000 -0.02757 -0.02759 1.05286 A17 2.13353 0.00854 0.00000 0.01888 0.01694 2.15048 A18 2.06689 -0.00601 0.00000 -0.00769 -0.00761 2.05927 A19 1.87354 0.01035 0.00000 0.05118 0.05148 1.92502 A20 2.07687 -0.00312 0.00000 -0.01760 -0.01759 2.05928 A21 1.13959 -0.00151 0.00000 0.04670 0.04610 1.18568 A22 1.88241 0.00123 0.00000 0.05453 0.05410 1.93650 A23 2.05568 -0.00169 0.00000 -0.03589 -0.03631 2.01938 A24 1.79141 -0.00228 0.00000 -0.04268 -0.04265 1.74875 A25 1.79742 -0.00291 0.00000 -0.03644 -0.03655 1.76088 A26 0.85990 0.00105 0.00000 0.00877 0.00820 0.86810 A27 2.07994 0.01147 0.00000 0.01879 0.01749 2.09742 A28 2.12840 -0.00235 0.00000 -0.00792 -0.00870 2.11971 A29 1.56072 0.00343 0.00000 0.01934 0.01959 1.58031 A30 2.02618 0.00439 0.00000 0.02714 0.02733 2.05351 A31 2.07389 -0.00930 0.00000 -0.01396 -0.01436 2.05953 A32 1.98146 0.00147 0.00000 0.02994 0.02966 2.01112 A33 1.25890 -0.00329 0.00000 0.01274 0.01271 1.27160 A34 1.45188 -0.00220 0.00000 0.01598 0.01581 1.46769 A35 1.46365 -0.00015 0.00000 0.01902 0.01888 1.48252 A36 0.82263 0.00005 0.00000 0.01051 0.01044 0.83307 A37 1.46931 -0.00968 0.00000 -0.02989 -0.02961 1.43971 A38 1.00086 -0.00944 0.00000 -0.00893 -0.00910 0.99176 A39 1.14111 -0.00426 0.00000 -0.00836 -0.00822 1.13289 A40 2.04451 -0.00885 0.00000 0.03243 0.03228 2.07679 A41 1.79980 0.00606 0.00000 -0.02455 -0.02471 1.77509 A42 1.07105 -0.00680 0.00000 -0.00916 -0.00963 1.06141 A43 1.19895 -0.00513 0.00000 -0.01013 -0.01012 1.18883 A44 0.88262 -0.00311 0.00000 -0.00544 -0.00547 0.87715 A45 2.33673 -0.00208 0.00000 0.03432 0.03410 2.37083 A46 1.24776 0.00022 0.00000 -0.02288 -0.02319 1.22457 A47 1.08170 -0.00535 0.00000 -0.00324 -0.00356 1.07814 A48 2.12936 -0.00164 0.00000 -0.02440 -0.02530 2.10406 A49 0.75007 -0.00592 0.00000 -0.00899 -0.00866 0.74142 A50 1.14392 0.00299 0.00000 0.04493 0.04479 1.18870 A51 1.87452 0.00053 0.00000 0.03448 0.03428 1.90879 A52 1.83258 -0.00006 0.00000 -0.02214 -0.02220 1.81038 A53 1.57541 -0.00048 0.00000 0.03002 0.02995 1.60536 A54 2.17363 -0.00100 0.00000 0.02127 0.02105 2.19468 A55 2.13020 -0.00117 0.00000 0.00948 0.00759 2.13778 A56 2.01249 0.00207 0.00000 0.00414 0.00458 2.01708 A57 2.12199 -0.00147 0.00000 -0.02360 -0.02352 2.09847 A58 1.06327 -0.00775 0.00000 -0.02092 -0.02110 1.04217 A59 1.64735 0.00529 0.00000 0.03624 0.03669 1.68404 A60 0.77802 0.00735 0.00000 0.01379 0.01350 0.79153 A61 1.97051 0.00074 0.00000 0.02864 0.02796 1.99847 A62 1.36834 -0.00210 0.00000 0.00380 0.00399 1.37233 A63 2.06612 0.01602 0.00000 0.04876 0.04881 2.11493 A64 1.27893 -0.00702 0.00000 0.01097 0.01050 1.28944 A65 1.40949 -0.00408 0.00000 0.00502 0.00512 1.41461 A66 2.04697 0.00953 0.00000 0.01673 0.01533 2.06229 A67 2.14446 -0.00246 0.00000 -0.00940 -0.01026 2.13421 A68 2.09097 -0.00736 0.00000 -0.01029 -0.01083 2.08014 A69 1.48076 -0.00716 0.00000 -0.02695 -0.02651 1.45425 D1 0.01569 -0.00051 0.00000 0.00441 0.00438 0.02007 D2 3.10307 0.00228 0.00000 0.03272 0.03281 3.13587 D3 -1.81742 0.00054 0.00000 0.00283 0.00308 -1.81434 D4 3.09171 -0.00425 0.00000 -0.03234 -0.03259 3.05912 D5 -0.10410 -0.00146 0.00000 -0.00402 -0.00416 -0.10826 D6 1.25860 -0.00319 0.00000 -0.03391 -0.03389 1.22471 D7 -3.03765 0.00468 0.00000 0.05904 0.05989 -2.97776 D8 -0.01378 -0.00149 0.00000 -0.00601 -0.00626 -0.02004 D9 2.00121 -0.00031 0.00000 -0.02731 -0.02770 1.97351 D10 0.16881 0.00829 0.00000 0.09521 0.09618 0.26499 D11 -3.09051 0.00212 0.00000 0.03016 0.03003 -3.06048 D12 -1.07552 0.00330 0.00000 0.00887 0.00859 -1.06693 D13 -2.38196 -0.00333 0.00000 0.00439 0.00458 -2.37738 D14 3.05420 0.00136 0.00000 0.01091 0.01076 3.06496 D15 -1.88946 0.00328 0.00000 0.02455 0.02450 -1.86496 D16 2.16340 0.00165 0.00000 0.01700 0.01691 2.18031 D17 -0.02472 -0.00756 0.00000 -0.07015 -0.07064 -0.09535 D18 -3.11872 -0.00296 0.00000 0.00691 0.00674 -3.11198 D19 1.44337 -0.00614 0.00000 -0.03536 -0.03526 1.40811 D20 1.42785 -0.00448 0.00000 -0.03288 -0.03273 1.39512 D21 3.06502 -0.00476 0.00000 -0.04282 -0.04333 3.02169 D22 -0.02899 -0.00016 0.00000 0.03424 0.03405 0.00506 D23 -1.75009 -0.00333 0.00000 -0.00803 -0.00795 -1.75804 D24 -1.76560 -0.00167 0.00000 -0.00555 -0.00543 -1.77103 D25 -0.96436 -0.01020 0.00000 -0.04696 -0.04756 -1.01192 D26 2.22482 -0.00560 0.00000 0.03009 0.02982 2.25464 D27 0.50373 -0.00878 0.00000 -0.01217 -0.01219 0.49154 D28 0.48821 -0.00712 0.00000 -0.00970 -0.00966 0.47855 D29 -0.99371 -0.01017 0.00000 -0.06363 -0.06408 -1.05779 D30 2.19547 -0.00556 0.00000 0.01342 0.01330 2.20877 D31 0.47437 -0.00874 0.00000 -0.02884 -0.02870 0.44567 D32 0.45886 -0.00708 0.00000 -0.02636 -0.02618 0.43268 D33 -2.53857 0.00205 0.00000 0.00422 0.00414 -2.53443 D34 -3.06185 -0.00137 0.00000 -0.00533 -0.00498 -3.06682 D35 2.42039 0.00330 0.00000 0.00014 0.00007 2.42046 D36 3.09238 -0.00083 0.00000 -0.01409 -0.01468 3.07770 D37 1.21324 -0.00400 0.00000 0.00237 0.00243 1.21567 D38 1.73078 0.00195 0.00000 0.01575 0.01577 1.74655 D39 1.20750 -0.00148 0.00000 0.00619 0.00665 1.21416 D40 0.40655 0.00319 0.00000 0.01166 0.01170 0.41825 D41 1.07854 -0.00094 0.00000 -0.00256 -0.00305 1.07549 D42 -0.80060 -0.00411 0.00000 0.01389 0.01406 -0.78654 D43 2.97245 0.01093 0.00000 0.01825 0.01825 2.99070 D44 2.44918 0.00751 0.00000 0.00869 0.00914 2.45831 D45 1.64823 0.01218 0.00000 0.01416 0.01418 1.66241 D46 2.32021 0.00805 0.00000 -0.00006 -0.00056 2.31965 D47 0.44108 0.00488 0.00000 0.01639 0.01654 0.45762 D48 -2.64044 0.00179 0.00000 -0.00907 -0.00918 -2.64962 D49 1.40026 0.00250 0.00000 0.00683 0.00643 1.40669 D50 2.38479 0.00519 0.00000 -0.00284 -0.00296 2.38183 D51 -0.99268 0.00978 0.00000 -0.00151 -0.00133 -0.99401 D52 3.11027 0.00414 0.00000 -0.01274 -0.01237 3.09790 D53 -0.59188 0.00810 0.00000 -0.00068 -0.00032 -0.59221 D54 -1.05968 0.00281 0.00000 -0.01037 -0.01001 -1.06969 D55 2.51671 0.00385 0.00000 0.00934 0.00923 2.52594 D56 -2.75328 0.00381 0.00000 0.00658 0.00667 -2.74661 D57 -3.07095 -0.00417 0.00000 -0.01201 -0.01191 -3.08285 D58 -1.49537 -0.00213 0.00000 -0.00443 -0.00599 -1.50136 D59 2.57738 0.00256 0.00000 0.00840 0.00826 2.58564 D60 -2.03706 0.00213 0.00000 -0.01627 -0.01634 -2.05340 D61 0.95508 0.01214 0.00000 0.04789 0.04872 1.00379 D62 -2.23260 0.00785 0.00000 -0.02661 -0.02592 -2.25852 D63 -0.56974 0.00145 0.00000 0.00417 0.00402 -0.56572 D64 -0.97248 0.01021 0.00000 0.01309 0.01290 -0.95957 D65 -0.95886 -0.00512 0.00000 -0.00976 -0.00951 -0.96838 D66 -1.12593 -0.00462 0.00000 -0.00756 -0.00755 -1.13348 D67 -0.54368 0.00563 0.00000 -0.00509 -0.00496 -0.54864 D68 -1.84610 0.00991 0.00000 0.00307 0.00363 -1.84247 D69 -2.30816 0.00476 0.00000 -0.00307 -0.00266 -2.31082 D70 3.06321 0.00403 0.00000 -0.03057 -0.03033 3.03288 D71 -0.94499 0.00142 0.00000 0.02203 0.02289 -0.92210 D72 0.47645 -0.00876 0.00000 -0.00736 -0.00716 0.46929 D73 0.45316 -0.00798 0.00000 -0.00560 -0.00531 0.44785 D74 -1.02817 -0.01159 0.00000 -0.05027 -0.05055 -1.07872 D75 2.15607 -0.00343 0.00000 0.03052 0.03054 2.18661 D76 0.50502 -0.00581 0.00000 -0.00262 -0.00245 0.50257 D77 0.48173 -0.00502 0.00000 -0.00086 -0.00060 0.48113 D78 -0.99960 -0.00863 0.00000 -0.04553 -0.04584 -1.04544 D79 2.18465 -0.00048 0.00000 0.03526 0.03525 2.21989 D80 -0.12989 0.00406 0.00000 0.01425 0.01430 -0.11559 D81 -0.15318 0.00484 0.00000 0.01602 0.01615 -0.13703 D82 -1.63451 0.00123 0.00000 -0.02865 -0.02909 -1.66361 D83 1.54974 0.00939 0.00000 0.05214 0.05199 1.60173 D84 -0.55785 0.00002 0.00000 0.00867 0.00865 -0.54919 D85 -0.58114 0.00081 0.00000 0.01043 0.01050 -0.57063 D86 -2.06247 -0.00280 0.00000 -0.03424 -0.03474 -2.09721 D87 1.12178 0.00535 0.00000 0.04655 0.04635 1.16813 D88 -1.77380 -0.00350 0.00000 -0.03277 -0.03245 -1.80625 D89 -1.79709 -0.00272 0.00000 -0.03100 -0.03060 -1.82769 D90 3.00477 -0.00633 0.00000 -0.07568 -0.07584 2.92892 D91 -0.09417 0.00182 0.00000 0.00511 0.00525 -0.08893 D92 1.56938 -0.00033 0.00000 0.01956 0.01964 1.58901 D93 1.54609 0.00046 0.00000 0.02133 0.02149 1.56757 D94 0.06475 -0.00315 0.00000 -0.02334 -0.02375 0.04100 D95 -3.03418 0.00500 0.00000 0.05745 0.05733 -2.97685 D96 -0.57901 -0.00116 0.00000 -0.00720 -0.00742 -0.58643 D97 -0.94346 -0.00227 0.00000 -0.00377 -0.00360 -0.94706 D98 1.04264 0.01184 0.00000 0.05435 0.05514 1.09779 D99 -2.14024 0.00406 0.00000 -0.02385 -0.02338 -2.16361 Item Value Threshold Converged? Maximum Force 0.071114 0.000450 NO RMS Force 0.011085 0.000300 NO Maximum Displacement 0.104479 0.001800 NO RMS Displacement 0.017460 0.001200 NO Predicted change in Energy=-2.605967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.301179 1.878072 0.171384 2 1 0 -0.784999 1.803276 0.153150 3 6 0 0.924537 3.102970 0.167021 4 1 0 0.373354 4.041833 0.163924 5 6 0 1.097873 0.682048 0.071788 6 1 0 2.175518 0.667861 0.231173 7 1 0 0.603708 -0.227990 0.002819 8 6 0 2.349547 3.168480 0.198448 9 1 0 2.935876 2.260401 0.315051 10 1 0 2.845717 4.070942 0.222102 11 6 0 1.669961 1.571950 -1.790677 12 1 0 2.251442 0.663419 -1.888566 13 1 0 0.592626 1.590710 -1.917118 14 6 0 2.430045 2.807627 -1.815050 15 1 0 1.885740 3.743038 -1.923410 16 1 0 3.514920 2.820364 -1.842701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088903 0.000000 3 C 1.374398 2.147536 0.000000 4 H 2.164978 2.520523 1.088704 0.000000 5 C 1.440525 2.192938 2.428988 3.438252 0.000000 6 H 2.231889 3.171737 2.738398 3.825703 1.089461 7 H 2.134346 2.465187 3.350402 4.279066 1.037846 8 C 2.421095 3.419242 1.426862 2.160851 2.786589 9 H 2.666166 3.752344 2.185709 3.124558 2.434878 10 H 3.359453 4.281258 2.151962 2.473219 3.816040 11 C 2.411837 3.139873 2.594660 3.406167 2.141958 12 H 3.085822 3.832473 3.455072 4.376484 2.274654 13 H 2.128228 2.495805 2.596291 3.222859 2.244256 14 C 3.056478 3.901159 2.506469 3.109595 3.138937 15 H 3.221349 3.899696 2.388199 2.594909 3.737808 16 H 3.908015 4.848422 3.290735 3.922751 3.752303 6 7 8 9 10 6 H 0.000000 7 H 1.823536 0.000000 8 C 2.506881 3.823903 0.000000 9 H 1.766737 3.424702 1.087192 0.000000 10 H 3.468459 4.853402 1.030137 1.815166 0.000000 11 C 2.271748 2.755596 2.639576 2.551587 3.417403 12 H 2.121102 2.662136 3.261991 2.806195 4.052073 13 H 2.823535 2.644608 3.170449 3.304827 3.975454 14 C 2.971600 3.981849 2.047161 2.256691 2.432846 15 H 3.766020 4.595979 2.246667 2.883003 2.373246 16 H 3.275396 4.601474 2.376040 2.303203 2.505033 11 12 13 14 15 11 C 0.000000 12 H 1.083112 0.000000 13 H 1.084891 1.900619 0.000000 14 C 1.450937 2.152889 2.206221 0.000000 15 H 2.185818 3.101452 2.510916 1.087659 0.000000 16 H 2.228255 2.500179 3.171339 1.085303 1.874052 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 -1.270329 0.524098 -0.376563 2 1 0 -2.005222 0.682810 -1.164251 3 6 0 -0.092912 1.232799 -0.356479 4 1 0 0.150678 1.987167 -1.102715 5 6 0 -1.475184 -0.528624 0.585167 6 1 0 -0.863411 -0.647956 1.478710 7 1 0 -2.338482 -1.099239 0.506193 8 6 0 0.847297 1.007463 0.692885 9 1 0 0.596464 0.346293 1.518672 10 1 0 1.726741 1.540815 0.750284 11 6 0 0.263391 -1.337248 -0.369542 12 1 0 0.102248 -2.147595 0.330816 13 1 0 -0.359579 -1.191826 -1.245755 14 6 0 1.543859 -0.663176 -0.263481 15 1 0 1.835344 0.013871 -1.063261 16 1 0 2.258491 -0.896216 0.519382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7916578 3.8043431 2.7256738 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4533929118 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.166767068901 A.U. after 14 cycles Convg = 0.2906D-08 -V/T = 1.0078 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 0.024654033 -0.050799725 0.020649444 2 1 -0.005996162 -0.001811180 -0.000551577 3 6 0.040466557 0.018765822 0.039201395 4 1 -0.005660116 0.004152059 -0.000782947 5 6 -0.019719017 0.085172103 0.005814235 6 1 0.002001376 -0.005734575 0.013494067 7 1 -0.018220349 -0.039513751 -0.006981722 8 6 -0.062406538 -0.033424782 -0.022939466 9 1 0.009893711 -0.001760571 0.017036038 10 1 0.023901603 0.045888741 0.007348931 11 6 0.052723160 0.043815391 -0.031351924 12 1 0.000824419 -0.010825901 -0.012872934 13 1 -0.003396544 -0.000345508 -0.023528160 14 6 -0.044332380 -0.057872281 0.021806621 15 1 0.000206893 0.006989895 -0.017914681 16 1 0.005059354 -0.002695738 -0.008427320 ------------------------------------------------------------------- Cartesian Forces: Max 0.085172103 RMS 0.028329928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043787212 RMS 0.007112308 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 --- -0.06160 0.00055 0.00262 0.00427 0.00545 Eigenvalues --- 0.00690 0.00759 0.00834 0.00875 0.00983 Eigenvalues --- 0.01090 0.01471 0.01487 0.01624 0.01716 Eigenvalues --- 0.01807 0.02108 0.02206 0.02255 0.02403 Eigenvalues --- 0.02779 0.03475 0.03688 0.04663 0.05271 Eigenvalues --- 0.05563 0.06161 0.09384 0.15615 0.18666 Eigenvalues --- 0.22364 0.26165 0.28107 0.28866 0.30468 Eigenvalues --- 0.32628 0.34852 0.40002 0.41305 0.52795 Eigenvalues --- 0.54081 0.67198 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R21 R3 1 -0.31806 -0.28615 0.22737 -0.19061 0.18900 D10 R24 D90 A40 A22 1 0.18360 -0.17995 -0.15168 0.14141 0.13460 RFO step: Lambda0=5.372672300D-03 Lambda=-4.63005219D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.01753890 RMS(Int)= 0.00056204 Iteration 2 RMS(Cart)= 0.00030800 RMS(Int)= 0.00038176 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00038176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05773 0.00611 0.00000 0.01038 0.01038 2.06811 R2 2.59724 0.01620 0.00000 0.01560 0.01591 2.61315 R3 2.72220 -0.03446 0.00000 -0.05367 -0.05335 2.66885 R4 4.55771 0.00258 0.00000 0.04673 0.04597 4.60368 R5 4.02177 0.00925 0.00000 0.11081 0.11030 4.13207 R6 2.05735 0.00645 0.00000 0.00905 0.00905 2.06640 R7 2.69638 -0.02415 0.00000 -0.03152 -0.03121 2.66517 R8 4.90320 0.00142 0.00000 0.07453 0.07367 4.97687 R9 4.90628 0.00727 0.00000 0.11146 0.11112 5.01740 R10 4.51304 -0.00067 0.00000 0.04529 0.04519 4.55824 R11 2.05878 0.00611 0.00000 0.00943 0.00980 2.06858 R12 1.96124 0.04379 0.00000 0.05051 0.05051 2.01175 R13 4.04771 0.00187 0.00000 -0.04439 -0.04425 4.00346 R14 4.29847 0.01115 0.00000 0.03802 0.03849 4.33696 R15 4.24103 0.00173 0.00000 0.00091 0.00167 4.24270 R16 4.29298 0.00458 0.00000 0.03713 0.03672 4.32970 R17 2.05449 0.00340 0.00000 0.01177 0.01189 2.06638 R18 1.94668 0.03680 0.00000 0.05103 0.05068 1.99736 R19 3.86857 -0.00112 0.00000 -0.03736 -0.03686 3.83171 R20 4.24559 0.00011 0.00000 -0.00175 -0.00203 4.24356 R21 4.49007 0.00323 0.00000 -0.00977 -0.00951 4.48055 R22 4.82180 -0.00322 0.00000 0.06060 0.05997 4.88177 R23 4.26453 0.00097 0.00000 0.00179 0.00221 4.26673 R24 4.59741 0.02082 0.00000 0.02864 0.02932 4.62673 R25 2.04678 0.00482 0.00000 0.01165 0.01147 2.05825 R26 2.05015 0.00475 0.00000 0.00946 0.00967 2.05982 R27 2.74187 -0.03543 0.00000 -0.06015 -0.05958 2.68229 R28 2.05538 0.00368 0.00000 0.01135 0.01151 2.06688 R29 2.05093 0.00386 0.00000 0.01060 0.01043 2.06135 A1 2.11015 -0.00009 0.00000 -0.00527 -0.00505 2.10509 A2 2.08689 -0.00096 0.00000 -0.00118 -0.00098 2.08591 A3 2.14571 -0.00051 0.00000 -0.00774 -0.00761 2.13811 A4 1.68192 -0.00128 0.00000 -0.00464 -0.00438 1.67754 A5 2.08162 0.00076 0.00000 0.00365 0.00277 2.08439 A6 2.13999 0.00401 0.00000 0.00252 0.00242 2.14241 A7 2.08726 -0.00582 0.00000 -0.00508 -0.00541 2.08185 A8 2.00886 -0.00529 0.00000 -0.02751 -0.02742 1.98143 A9 2.05566 0.00186 0.00000 0.00326 0.00324 2.05890 A10 2.28122 -0.00207 0.00000 -0.00128 -0.00122 2.28000 A11 2.02116 -0.00247 0.00000 -0.00612 -0.00594 2.01522 A12 1.54094 0.00046 0.00000 0.01204 0.01201 1.55295 A13 1.32512 -0.00312 0.00000 -0.01722 -0.01750 1.30762 A14 1.74375 -0.00255 0.00000 -0.02515 -0.02559 1.71817 A15 0.90470 -0.00523 0.00000 -0.01904 -0.01892 0.88578 A16 1.05286 -0.00653 0.00000 -0.03381 -0.03354 1.01933 A17 2.15048 0.00518 0.00000 0.01150 0.00982 2.16030 A18 2.05927 -0.00292 0.00000 0.00365 0.00392 2.06320 A19 1.92502 0.00741 0.00000 0.04600 0.04626 1.97129 A20 2.05928 -0.00305 0.00000 -0.02373 -0.02373 2.03555 A21 1.18568 -0.00035 0.00000 0.03891 0.03842 1.22410 A22 1.93650 0.00140 0.00000 0.04196 0.04159 1.97809 A23 2.01938 -0.00190 0.00000 -0.03650 -0.03692 1.98246 A24 1.74875 -0.00253 0.00000 -0.04283 -0.04285 1.70591 A25 1.76088 -0.00247 0.00000 -0.03420 -0.03444 1.72644 A26 0.86810 0.00038 0.00000 -0.00103 -0.00149 0.86661 A27 2.09742 0.00686 0.00000 0.01244 0.01114 2.10856 A28 2.11971 -0.00125 0.00000 -0.00323 -0.00370 2.11601 A29 1.58031 0.00288 0.00000 0.02096 0.02116 1.60148 A30 2.05351 0.00346 0.00000 0.02442 0.02453 2.07804 A31 2.05953 -0.00603 0.00000 -0.01620 -0.01630 2.04324 A32 2.01112 0.00100 0.00000 0.01909 0.01885 2.02998 A33 1.27160 -0.00182 0.00000 0.00954 0.00970 1.28130 A34 1.46769 -0.00127 0.00000 0.01223 0.01207 1.47976 A35 1.48252 -0.00012 0.00000 0.01555 0.01532 1.49784 A36 0.83307 -0.00011 0.00000 0.00153 0.00140 0.83447 A37 1.43971 -0.00616 0.00000 -0.02489 -0.02471 1.41500 A38 0.99176 -0.00614 0.00000 -0.01766 -0.01764 0.97412 A39 1.13289 -0.00298 0.00000 -0.01460 -0.01432 1.11857 A40 2.07679 -0.00493 0.00000 0.02072 0.02074 2.09753 A41 1.77509 0.00267 0.00000 -0.02401 -0.02416 1.75093 A42 1.06141 -0.00442 0.00000 -0.01589 -0.01619 1.04523 A43 1.18883 -0.00328 0.00000 -0.01568 -0.01556 1.17327 A44 0.87715 -0.00235 0.00000 -0.01407 -0.01398 0.86318 A45 2.37083 -0.00071 0.00000 0.02336 0.02333 2.39417 A46 1.22457 -0.00062 0.00000 -0.01931 -0.01966 1.20491 A47 1.07814 -0.00293 0.00000 -0.00114 -0.00151 1.07663 A48 2.10406 -0.00165 0.00000 -0.02240 -0.02334 2.08072 A49 0.74142 -0.00284 0.00000 0.00141 0.00157 0.74298 A50 1.18870 0.00256 0.00000 0.03937 0.03927 1.22797 A51 1.90879 0.00031 0.00000 0.01961 0.01961 1.92840 A52 1.81038 0.00002 0.00000 -0.01222 -0.01252 1.79786 A53 1.60536 0.00094 0.00000 0.03456 0.03443 1.63979 A54 2.19468 -0.00021 0.00000 0.01474 0.01460 2.20927 A55 2.13778 -0.00139 0.00000 -0.00571 -0.00686 2.13093 A56 2.01708 0.00206 0.00000 0.01353 0.01382 2.03089 A57 2.09847 -0.00127 0.00000 -0.01819 -0.01813 2.08034 A58 1.04217 -0.00514 0.00000 -0.02452 -0.02461 1.01756 A59 1.68404 0.00446 0.00000 0.03754 0.03787 1.72190 A60 0.79153 0.00442 0.00000 0.00564 0.00534 0.79687 A61 1.99847 0.00032 0.00000 0.01687 0.01615 2.01462 A62 1.37233 -0.00110 0.00000 0.00408 0.00424 1.37657 A63 2.11493 0.01106 0.00000 0.04525 0.04527 2.16019 A64 1.28944 -0.00453 0.00000 0.00511 0.00479 1.29423 A65 1.41461 -0.00261 0.00000 0.00383 0.00379 1.41840 A66 2.06229 0.00607 0.00000 0.01586 0.01452 2.07681 A67 2.13421 -0.00156 0.00000 -0.00623 -0.00690 2.12731 A68 2.08014 -0.00520 0.00000 -0.01728 -0.01751 2.06264 A69 1.45425 -0.00468 0.00000 -0.02431 -0.02391 1.43034 D1 0.02007 -0.00049 0.00000 -0.00238 -0.00237 0.01770 D2 3.13587 0.00225 0.00000 0.03049 0.03071 -3.11660 D3 -1.81434 0.00042 0.00000 0.00132 0.00141 -1.81293 D4 3.05912 -0.00379 0.00000 -0.03407 -0.03429 3.02483 D5 -0.10826 -0.00105 0.00000 -0.00119 -0.00121 -0.10947 D6 1.22471 -0.00287 0.00000 -0.03036 -0.03051 1.19420 D7 -2.97776 0.00442 0.00000 0.05583 0.05639 -2.92136 D8 -0.02004 -0.00101 0.00000 -0.00186 -0.00231 -0.02235 D9 1.97351 -0.00063 0.00000 -0.02086 -0.02103 1.95247 D10 0.26499 0.00762 0.00000 0.08733 0.08821 0.35320 D11 -3.06048 0.00219 0.00000 0.02964 0.02950 -3.03097 D12 -1.06693 0.00257 0.00000 0.01064 0.01078 -1.05615 D13 -2.37738 -0.00170 0.00000 0.00251 0.00270 -2.37468 D14 3.06496 0.00006 0.00000 -0.00663 -0.00670 3.05826 D15 -1.86496 0.00224 0.00000 0.01575 0.01575 -1.84922 D16 2.18031 0.00061 0.00000 0.00396 0.00387 2.18419 D17 -0.09535 -0.00666 0.00000 -0.07164 -0.07217 -0.16753 D18 -3.11198 -0.00224 0.00000 -0.00382 -0.00407 -3.11605 D19 1.40811 -0.00487 0.00000 -0.04143 -0.04149 1.36662 D20 1.39512 -0.00378 0.00000 -0.04053 -0.04069 1.35443 D21 3.02169 -0.00402 0.00000 -0.04034 -0.04068 2.98101 D22 0.00506 0.00041 0.00000 0.02748 0.02743 0.03248 D23 -1.75804 -0.00222 0.00000 -0.01013 -0.00999 -1.76803 D24 -1.77103 -0.00114 0.00000 -0.00923 -0.00919 -1.78022 D25 -1.01192 -0.00766 0.00000 -0.04964 -0.04998 -1.06190 D26 2.25464 -0.00323 0.00000 0.01818 0.01812 2.27276 D27 0.49154 -0.00586 0.00000 -0.01942 -0.01930 0.47224 D28 0.47855 -0.00478 0.00000 -0.01852 -0.01849 0.46006 D29 -1.05779 -0.00806 0.00000 -0.06588 -0.06594 -1.12373 D30 2.20877 -0.00363 0.00000 0.00194 0.00216 2.21093 D31 0.44567 -0.00626 0.00000 -0.03566 -0.03526 0.41041 D32 0.43268 -0.00518 0.00000 -0.03477 -0.03445 0.39823 D33 -2.53443 0.00196 0.00000 0.01765 0.01759 -2.51684 D34 -3.06682 0.00006 0.00000 0.01298 0.01319 -3.05363 D35 2.42046 0.00188 0.00000 0.00258 0.00245 2.42291 D36 3.07770 0.00015 0.00000 0.00629 0.00602 3.08372 D37 1.21567 -0.00226 0.00000 0.00710 0.00706 1.22273 D38 1.74655 0.00234 0.00000 0.02781 0.02788 1.77442 D39 1.21416 0.00044 0.00000 0.02314 0.02348 1.23764 D40 0.41825 0.00226 0.00000 0.01274 0.01275 0.43100 D41 1.07549 0.00054 0.00000 0.01645 0.01631 1.09180 D42 -0.78654 -0.00188 0.00000 0.01727 0.01735 -0.76919 D43 2.99070 0.00748 0.00000 0.02528 0.02530 3.01600 D44 2.45831 0.00558 0.00000 0.02061 0.02090 2.47921 D45 1.66241 0.00740 0.00000 0.01021 0.01016 1.67257 D46 2.31965 0.00568 0.00000 0.01392 0.01373 2.33338 D47 0.45762 0.00327 0.00000 0.01473 0.01477 0.47239 D48 -2.64962 0.00146 0.00000 0.00419 0.00426 -2.64536 D49 1.40669 0.00249 0.00000 0.02245 0.02210 1.42878 D50 2.38183 0.00353 0.00000 0.00691 0.00684 2.38867 D51 -0.99401 0.00600 0.00000 -0.00199 -0.00180 -0.99581 D52 3.09790 0.00273 0.00000 -0.00335 -0.00296 3.09494 D53 -0.59221 0.00522 0.00000 0.00112 0.00157 -0.59064 D54 -1.06969 0.00190 0.00000 -0.00615 -0.00579 -1.07548 D55 2.52594 0.00309 0.00000 0.01711 0.01691 2.54285 D56 -2.74661 0.00251 0.00000 0.00538 0.00533 -2.74128 D57 -3.08285 -0.00271 0.00000 -0.01113 -0.01106 -3.09391 D58 -1.50136 -0.00220 0.00000 -0.01348 -0.01484 -1.51620 D59 2.58564 0.00221 0.00000 0.01404 0.01398 2.59962 D60 -2.05340 0.00099 0.00000 -0.01394 -0.01373 -2.06714 D61 1.00379 0.00907 0.00000 0.05125 0.05178 1.05557 D62 -2.25852 0.00509 0.00000 -0.01344 -0.01279 -2.27131 D63 -0.56572 0.00084 0.00000 0.00449 0.00444 -0.56128 D64 -0.95957 0.00661 0.00000 0.01929 0.01913 -0.94044 D65 -0.96838 -0.00288 0.00000 -0.00118 -0.00068 -0.96906 D66 -1.13348 -0.00267 0.00000 -0.00595 -0.00588 -1.13936 D67 -0.54864 0.00336 0.00000 -0.00624 -0.00603 -0.55468 D68 -1.84247 0.00643 0.00000 0.00970 0.01028 -1.83220 D69 -2.31082 0.00334 0.00000 0.00587 0.00626 -2.30456 D70 3.03288 0.00267 0.00000 -0.01474 -0.01451 3.01837 D71 -0.92210 0.00149 0.00000 0.02319 0.02399 -0.89811 D72 0.46929 -0.00565 0.00000 -0.01286 -0.01258 0.45671 D73 0.44785 -0.00500 0.00000 -0.01169 -0.01143 0.43642 D74 -1.07872 -0.00838 0.00000 -0.05046 -0.05066 -1.12938 D75 2.18661 -0.00151 0.00000 0.02276 0.02290 2.20952 D76 0.50257 -0.00388 0.00000 -0.01061 -0.01042 0.49215 D77 0.48113 -0.00323 0.00000 -0.00944 -0.00927 0.47186 D78 -1.04544 -0.00661 0.00000 -0.04822 -0.04850 -1.09394 D79 2.21989 0.00025 0.00000 0.02500 0.02507 2.24496 D80 -0.11559 0.00287 0.00000 0.01586 0.01579 -0.09980 D81 -0.13703 0.00352 0.00000 0.01703 0.01695 -0.12009 D82 -1.66361 0.00014 0.00000 -0.02174 -0.02228 -1.68589 D83 1.60173 0.00701 0.00000 0.05148 0.05128 1.65301 D84 -0.54919 0.00027 0.00000 0.01036 0.01043 -0.53877 D85 -0.57063 0.00093 0.00000 0.01152 0.01158 -0.55905 D86 -2.09721 -0.00246 0.00000 -0.02725 -0.02765 -2.12486 D87 1.16813 0.00441 0.00000 0.04597 0.04591 1.21404 D88 -1.80625 -0.00279 0.00000 -0.02967 -0.02936 -1.83561 D89 -1.82769 -0.00214 0.00000 -0.02850 -0.02821 -1.85589 D90 2.92892 -0.00552 0.00000 -0.06728 -0.06744 2.86149 D91 -0.08893 0.00135 0.00000 0.00594 0.00613 -0.08280 D92 1.58901 -0.00013 0.00000 0.01413 0.01421 1.60322 D93 1.56757 0.00052 0.00000 0.01529 0.01536 1.58293 D94 0.04100 -0.00286 0.00000 -0.02348 -0.02387 0.01713 D95 -2.97685 0.00401 0.00000 0.04974 0.04969 -2.92715 D96 -0.58643 -0.00100 0.00000 -0.00695 -0.00695 -0.59338 D97 -0.94706 -0.00121 0.00000 0.00376 0.00393 -0.94313 D98 1.09779 0.00898 0.00000 0.05666 0.05731 1.15510 D99 -2.16361 0.00257 0.00000 -0.01352 -0.01285 -2.17646 Item Value Threshold Converged? Maximum Force 0.043787 0.000450 NO RMS Force 0.007112 0.000300 NO Maximum Displacement 0.098223 0.001800 NO RMS Displacement 0.017567 0.001200 NO Predicted change in Energy=-2.002315D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312099 1.875823 0.193544 2 1 0 -0.779408 1.798873 0.173638 3 6 0 0.930933 3.112441 0.195197 4 1 0 0.373249 4.053034 0.193395 5 6 0 1.094539 0.708544 0.052748 6 1 0 2.169010 0.667720 0.257926 7 1 0 0.592437 -0.224636 -0.049158 8 6 0 2.339711 3.178806 0.190405 9 1 0 2.943305 2.279709 0.342063 10 1 0 2.844817 4.106946 0.214580 11 6 0 1.683163 1.560711 -1.795371 12 1 0 2.263643 0.647739 -1.921236 13 1 0 0.605126 1.588059 -1.954135 14 6 0 2.414130 2.777429 -1.795733 15 1 0 1.876340 3.718925 -1.939443 16 1 0 3.503950 2.794879 -1.839082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094397 0.000000 3 C 1.382817 2.156662 0.000000 4 H 2.178070 2.531847 1.093494 0.000000 5 C 1.412294 2.171430 2.413665 3.424274 0.000000 6 H 2.216253 3.159079 2.741064 3.832659 1.094647 7 H 2.132937 2.454829 3.363090 4.290144 1.064574 8 C 2.410184 3.410777 1.410348 2.152035 2.769765 9 H 2.666164 3.757414 2.182809 3.126015 2.443399 10 H 3.375354 4.296962 2.156935 2.472246 3.826068 11 C 2.436165 3.161958 2.633644 3.447135 2.118540 12 H 3.128740 3.869595 3.511433 4.431850 2.295020 13 H 2.186595 2.547311 2.655092 3.277461 2.245140 14 C 3.031279 3.877457 2.505176 3.122337 3.072212 15 H 3.223897 3.899321 2.412116 2.630572 3.693566 16 H 3.894117 4.836343 3.295383 3.938934 3.706355 6 7 8 9 10 6 H 0.000000 7 H 1.837439 0.000000 8 C 2.517788 3.833247 0.000000 9 H 1.790285 3.457077 1.093481 0.000000 10 H 3.505263 4.889313 1.056958 1.834324 0.000000 11 C 2.291181 2.725144 2.644352 2.583320 3.445672 12 H 2.181308 2.656811 3.297138 2.871897 4.106774 13 H 2.861114 2.629632 3.184072 3.349326 4.008033 14 C 2.954399 3.921923 2.027655 2.257858 2.448360 15 H 3.771463 4.557769 2.245594 2.900866 2.393391 16 H 3.271744 4.560505 2.371006 2.310219 2.524579 11 12 13 14 15 11 C 0.000000 12 H 1.089182 0.000000 13 H 1.090009 1.906820 0.000000 14 C 1.419406 2.138686 2.170757 0.000000 15 H 2.171626 3.095564 2.481287 1.093748 0.000000 16 H 2.200078 2.480992 3.142106 1.090821 1.874312 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 -1.279825 0.518367 -0.353748 2 1 0 -2.024515 0.663522 -1.142463 3 6 0 -0.107368 1.251515 -0.348734 4 1 0 0.121270 2.006841 -1.105661 5 6 0 -1.442603 -0.536395 0.571214 6 1 0 -0.863630 -0.630073 1.495480 7 1 0 -2.306014 -1.153089 0.484458 8 6 0 0.846515 1.020179 0.664021 9 1 0 0.607926 0.389141 1.524583 10 1 0 1.742724 1.578554 0.710781 11 6 0 0.279233 -1.353593 -0.353815 12 1 0 0.138455 -2.183433 0.337463 13 1 0 -0.330778 -1.236109 -1.249472 14 6 0 1.512580 -0.657354 -0.259898 15 1 0 1.816725 -0.004333 -1.082907 16 1 0 2.246648 -0.887342 0.513498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7594658 3.8929484 2.7280058 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5485460293 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.146780412829 A.U. after 14 cycles Convg = 0.2515D-08 -V/T = 1.0068 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 0.010319143 -0.024752567 0.016499766 2 1 -0.003180306 -0.000316586 -0.000157016 3 6 0.022695893 0.013398981 0.034391247 4 1 -0.004843343 0.000826896 -0.000272607 5 6 -0.011438162 0.044778893 0.005543942 6 1 -0.000723464 -0.005045237 0.010512216 7 1 -0.008442381 -0.021356034 -0.005924128 8 6 -0.034369979 -0.017187980 -0.017380534 9 1 0.007239419 0.001576268 0.014931286 10 1 0.013493062 0.026479074 0.005102720 11 6 0.032622058 0.019577675 -0.026573446 12 1 -0.001455152 -0.007902076 -0.010349488 13 1 -0.001721027 -0.002297805 -0.020684802 14 6 -0.024770306 -0.030170232 0.017261992 15 1 0.001516515 0.003960016 -0.015849423 16 1 0.003058030 -0.001569288 -0.007051724 ------------------------------------------------------------------- Cartesian Forces: Max 0.044778893 RMS 0.016862632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023269105 RMS 0.003966304 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 --- -0.06449 0.00057 0.00265 0.00424 0.00543 Eigenvalues --- 0.00690 0.00758 0.00836 0.00865 0.00971 Eigenvalues --- 0.01084 0.01453 0.01506 0.01609 0.01710 Eigenvalues --- 0.01806 0.02081 0.02154 0.02246 0.02398 Eigenvalues --- 0.02734 0.03462 0.03669 0.04609 0.05217 Eigenvalues --- 0.05492 0.06107 0.09320 0.15692 0.19184 Eigenvalues --- 0.22300 0.26054 0.27992 0.28765 0.30355 Eigenvalues --- 0.32601 0.34678 0.39998 0.41302 0.52693 Eigenvalues --- 0.53819 0.67100 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R3 R21 1 0.31258 0.28407 -0.23369 -0.19553 0.18647 D10 R24 D90 A40 A22 1 -0.18460 0.17166 0.15352 -0.13994 -0.13514 RFO step: Lambda0=6.007628711D-04 Lambda=-2.63145330D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.01585432 RMS(Int)= 0.00032235 Iteration 2 RMS(Cart)= 0.00021531 RMS(Int)= 0.00020222 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06811 0.00320 0.00000 0.00574 0.00574 2.07385 R2 2.61315 0.00870 0.00000 0.01454 0.01461 2.62775 R3 2.66885 -0.01591 0.00000 -0.02887 -0.02891 2.63994 R4 4.60368 0.00377 0.00000 0.07015 0.06995 4.67363 R5 4.13207 0.00822 0.00000 0.11642 0.11617 4.24824 R6 2.06640 0.00318 0.00000 0.00529 0.00529 2.07170 R7 2.66517 -0.01214 0.00000 -0.02522 -0.02528 2.63989 R8 4.97687 0.00409 0.00000 0.09344 0.09311 5.06997 R9 5.01740 0.00795 0.00000 0.12697 0.12687 5.14427 R10 4.55824 0.00233 0.00000 0.07443 0.07431 4.63254 R11 2.06858 0.00286 0.00000 0.00397 0.00396 2.07255 R12 2.01175 0.02327 0.00000 0.02937 0.02937 2.04113 R13 4.00346 0.00187 0.00000 0.01351 0.01348 4.01694 R14 4.33696 0.00746 0.00000 0.05343 0.05366 4.39062 R15 4.24270 0.00209 0.00000 0.02743 0.02792 4.27062 R16 4.32970 0.00415 0.00000 0.05031 0.05021 4.37991 R17 2.06638 0.00197 0.00000 0.00594 0.00580 2.07218 R18 1.99736 0.02059 0.00000 0.03238 0.03230 2.02966 R19 3.83171 0.00003 0.00000 0.01864 0.01899 3.85070 R20 4.24356 0.00080 0.00000 0.03056 0.03063 4.27419 R21 4.48055 0.00251 0.00000 0.02615 0.02623 4.50678 R22 4.88177 0.00133 0.00000 0.08433 0.08410 4.96587 R23 4.26673 0.00155 0.00000 0.03265 0.03307 4.29980 R24 4.62673 0.01260 0.00000 0.04937 0.04950 4.67623 R25 2.05825 0.00301 0.00000 0.00748 0.00739 2.06565 R26 2.05982 0.00257 0.00000 0.00558 0.00561 2.06543 R27 2.68229 -0.01674 0.00000 -0.03417 -0.03420 2.64809 R28 2.06688 0.00195 0.00000 0.00507 0.00500 2.07189 R29 2.06135 0.00209 0.00000 0.00610 0.00603 2.06739 A1 2.10509 -0.00038 0.00000 -0.00865 -0.00856 2.09653 A2 2.08591 -0.00044 0.00000 0.00002 0.00015 2.08606 A3 2.13811 -0.00031 0.00000 -0.00491 -0.00466 2.13344 A4 1.67754 -0.00046 0.00000 0.00107 0.00130 1.67883 A5 2.08439 0.00055 0.00000 0.00679 0.00645 2.09084 A6 2.14241 0.00163 0.00000 -0.00844 -0.00857 2.13385 A7 2.08185 -0.00252 0.00000 0.00497 0.00477 2.08662 A8 1.98143 -0.00317 0.00000 -0.02654 -0.02633 1.95510 A9 2.05890 0.00088 0.00000 0.00329 0.00323 2.06213 A10 2.28000 -0.00107 0.00000 -0.00623 -0.00610 2.27391 A11 2.01522 -0.00124 0.00000 -0.00724 -0.00704 2.00818 A12 1.55295 0.00058 0.00000 0.01371 0.01357 1.56653 A13 1.30762 -0.00186 0.00000 -0.00825 -0.00848 1.29914 A14 1.71817 -0.00193 0.00000 -0.01813 -0.01833 1.69984 A15 0.88578 -0.00292 0.00000 -0.02071 -0.02050 0.86528 A16 1.01933 -0.00380 0.00000 -0.03016 -0.02976 0.98956 A17 2.16030 0.00226 0.00000 0.00008 -0.00051 2.15979 A18 2.06320 -0.00068 0.00000 0.01048 0.01076 2.07396 A19 1.97129 0.00438 0.00000 0.02816 0.02836 1.99965 A20 2.03555 -0.00227 0.00000 -0.01594 -0.01599 2.01956 A21 1.22410 0.00044 0.00000 0.02240 0.02225 1.24635 A22 1.97809 0.00114 0.00000 0.01789 0.01777 1.99586 A23 1.98246 -0.00182 0.00000 -0.03142 -0.03159 1.95087 A24 1.70591 -0.00233 0.00000 -0.03397 -0.03400 1.67191 A25 1.72644 -0.00193 0.00000 -0.02878 -0.02899 1.69745 A26 0.86661 -0.00018 0.00000 -0.01026 -0.01037 0.85624 A27 2.10856 0.00329 0.00000 0.00457 0.00385 2.11241 A28 2.11601 -0.00055 0.00000 0.00019 0.00018 2.11618 A29 1.60148 0.00218 0.00000 0.01758 0.01761 1.61908 A30 2.07804 0.00239 0.00000 0.01591 0.01592 2.09396 A31 2.04324 -0.00325 0.00000 -0.01104 -0.01094 2.03229 A32 2.02998 0.00057 0.00000 0.00415 0.00410 2.03408 A33 1.28130 -0.00068 0.00000 0.00452 0.00470 1.28600 A34 1.47976 -0.00074 0.00000 0.00406 0.00399 1.48376 A35 1.49784 -0.00013 0.00000 0.00777 0.00761 1.50545 A36 0.83447 -0.00031 0.00000 -0.00708 -0.00709 0.82738 A37 1.41500 -0.00317 0.00000 -0.01329 -0.01327 1.40173 A38 0.97412 -0.00337 0.00000 -0.02036 -0.02018 0.95394 A39 1.11857 -0.00183 0.00000 -0.01742 -0.01715 1.10142 A40 2.09753 -0.00207 0.00000 0.00407 0.00422 2.10175 A41 1.75093 0.00037 0.00000 -0.02005 -0.02014 1.73079 A42 1.04523 -0.00234 0.00000 -0.01819 -0.01816 1.02707 A43 1.17327 -0.00182 0.00000 -0.01912 -0.01893 1.15434 A44 0.86318 -0.00176 0.00000 -0.01946 -0.01924 0.84393 A45 2.39417 0.00004 0.00000 0.00465 0.00480 2.39897 A46 1.20491 -0.00102 0.00000 -0.01302 -0.01327 1.19164 A47 1.07663 -0.00114 0.00000 -0.00145 -0.00171 1.07492 A48 2.08072 -0.00137 0.00000 -0.01839 -0.01893 2.06179 A49 0.74298 -0.00065 0.00000 0.00636 0.00625 0.74924 A50 1.22797 0.00186 0.00000 0.02360 0.02357 1.25154 A51 1.92840 0.00004 0.00000 0.00286 0.00301 1.93141 A52 1.79786 0.00005 0.00000 -0.00586 -0.00622 1.79164 A53 1.63979 0.00165 0.00000 0.02784 0.02777 1.66756 A54 2.20927 0.00007 0.00000 0.00588 0.00590 2.21517 A55 2.13093 -0.00146 0.00000 -0.01693 -0.01715 2.11378 A56 2.03089 0.00191 0.00000 0.01807 0.01824 2.04913 A57 2.08034 -0.00089 0.00000 -0.00619 -0.00619 2.07415 A58 1.01756 -0.00281 0.00000 -0.02285 -0.02279 0.99477 A59 1.72190 0.00310 0.00000 0.02878 0.02887 1.75077 A60 0.79687 0.00227 0.00000 -0.00302 -0.00310 0.79377 A61 2.01462 0.00009 0.00000 0.00322 0.00292 2.01754 A62 1.37657 -0.00038 0.00000 0.00146 0.00150 1.37808 A63 2.16019 0.00664 0.00000 0.03063 0.03066 2.19085 A64 1.29423 -0.00245 0.00000 0.00065 0.00061 1.29483 A65 1.41840 -0.00139 0.00000 0.00165 0.00157 1.41998 A66 2.07681 0.00322 0.00000 0.00935 0.00861 2.08543 A67 2.12731 -0.00093 0.00000 -0.00291 -0.00314 2.12417 A68 2.06264 -0.00306 0.00000 -0.01420 -0.01414 2.04850 A69 1.43034 -0.00259 0.00000 -0.01530 -0.01515 1.41519 D1 0.01770 -0.00047 0.00000 -0.00822 -0.00807 0.00963 D2 -3.11660 0.00189 0.00000 0.02173 0.02200 -3.09460 D3 -1.81293 0.00022 0.00000 -0.00063 -0.00073 -1.81366 D4 3.02483 -0.00279 0.00000 -0.02395 -0.02398 3.00085 D5 -0.10947 -0.00043 0.00000 0.00600 0.00610 -0.10337 D6 1.19420 -0.00210 0.00000 -0.01636 -0.01663 1.17756 D7 -2.92136 0.00331 0.00000 0.03406 0.03417 -2.88720 D8 -0.02235 -0.00041 0.00000 0.00536 0.00506 -0.01729 D9 1.95247 -0.00063 0.00000 -0.01100 -0.01094 1.94154 D10 0.35320 0.00560 0.00000 0.05030 0.05066 0.40385 D11 -3.03097 0.00188 0.00000 0.02160 0.02155 -3.00942 D12 -1.05615 0.00167 0.00000 0.00525 0.00556 -1.05060 D13 -2.37468 -0.00060 0.00000 -0.00108 -0.00096 -2.37564 D14 3.05826 -0.00086 0.00000 -0.01810 -0.01811 3.04015 D15 -1.84922 0.00131 0.00000 0.00382 0.00393 -1.84528 D16 2.18419 -0.00015 0.00000 -0.00558 -0.00568 2.17851 D17 -0.16753 -0.00514 0.00000 -0.05658 -0.05694 -0.22446 D18 -3.11605 -0.00166 0.00000 -0.01638 -0.01664 -3.13269 D19 1.36662 -0.00340 0.00000 -0.03745 -0.03760 1.32902 D20 1.35443 -0.00291 0.00000 -0.03933 -0.03963 1.31481 D21 2.98101 -0.00290 0.00000 -0.02801 -0.02805 2.95297 D22 0.03248 0.00058 0.00000 0.01219 0.01225 0.04474 D23 -1.76803 -0.00116 0.00000 -0.00888 -0.00870 -1.77673 D24 -1.78022 -0.00067 0.00000 -0.01076 -0.01073 -1.79095 D25 -1.06190 -0.00492 0.00000 -0.03865 -0.03867 -1.10057 D26 2.27276 -0.00144 0.00000 0.00155 0.00163 2.27439 D27 0.47224 -0.00318 0.00000 -0.01953 -0.01932 0.45292 D28 0.46006 -0.00268 0.00000 -0.02140 -0.02135 0.43870 D29 -1.12373 -0.00543 0.00000 -0.04891 -0.04869 -1.17242 D30 2.21093 -0.00195 0.00000 -0.00871 -0.00840 2.20253 D31 0.41041 -0.00369 0.00000 -0.02978 -0.02935 0.38106 D32 0.39823 -0.00320 0.00000 -0.03166 -0.03138 0.36685 D33 -2.51684 0.00177 0.00000 0.02600 0.02600 -2.49084 D34 -3.05363 0.00104 0.00000 0.02556 0.02559 -3.02805 D35 2.42291 0.00090 0.00000 0.00673 0.00657 2.42949 D36 3.08372 0.00096 0.00000 0.02577 0.02570 3.10942 D37 1.22273 -0.00081 0.00000 0.01269 0.01260 1.23533 D38 1.77442 0.00224 0.00000 0.02896 0.02912 1.80354 D39 1.23764 0.00151 0.00000 0.02852 0.02870 1.26634 D40 0.43100 0.00136 0.00000 0.00970 0.00969 0.44069 D41 1.09180 0.00142 0.00000 0.02874 0.02882 1.12062 D42 -0.76919 -0.00034 0.00000 0.01566 0.01572 -0.75347 D43 3.01600 0.00429 0.00000 0.02283 0.02287 3.03887 D44 2.47921 0.00356 0.00000 0.02239 0.02245 2.50167 D45 1.67257 0.00341 0.00000 0.00356 0.00344 1.67601 D46 2.33338 0.00348 0.00000 0.02260 0.02257 2.35595 D47 0.47239 0.00171 0.00000 0.00952 0.00947 0.48185 D48 -2.64536 0.00122 0.00000 0.01621 0.01640 -2.62895 D49 1.42878 0.00217 0.00000 0.02879 0.02869 1.45747 D50 2.38867 0.00211 0.00000 0.01290 0.01291 2.40159 D51 -0.99581 0.00273 0.00000 -0.00532 -0.00519 -1.00099 D52 3.09494 0.00151 0.00000 0.00473 0.00502 3.09996 D53 -0.59064 0.00259 0.00000 -0.00041 -0.00009 -0.59073 D54 -1.07548 0.00104 0.00000 -0.00242 -0.00223 -1.07770 D55 2.54285 0.00217 0.00000 0.01689 0.01671 2.55955 D56 -2.74128 0.00110 0.00000 -0.00084 -0.00092 -2.74220 D57 -3.09391 -0.00156 0.00000 -0.00938 -0.00936 -3.10327 D58 -1.51620 -0.00164 0.00000 -0.01413 -0.01457 -1.53077 D59 2.59962 0.00173 0.00000 0.01431 0.01426 2.61389 D60 -2.06714 0.00027 0.00000 -0.00739 -0.00711 -2.07425 D61 1.05557 0.00581 0.00000 0.04049 0.04059 1.09615 D62 -2.27131 0.00272 0.00000 0.00303 0.00324 -2.26808 D63 -0.56128 0.00027 0.00000 0.00427 0.00437 -0.55691 D64 -0.94044 0.00356 0.00000 0.01985 0.01973 -0.92071 D65 -0.96906 -0.00118 0.00000 0.00664 0.00707 -0.96199 D66 -1.13936 -0.00117 0.00000 -0.00175 -0.00170 -1.14105 D67 -0.55468 0.00158 0.00000 -0.00533 -0.00519 -0.55986 D68 -1.83220 0.00337 0.00000 0.01225 0.01257 -1.81963 D69 -2.30456 0.00199 0.00000 0.01176 0.01197 -2.29259 D70 3.01837 0.00165 0.00000 0.00452 0.00471 3.02309 D71 -0.89811 0.00137 0.00000 0.01547 0.01587 -0.88224 D72 0.45671 -0.00299 0.00000 -0.01403 -0.01376 0.44294 D73 0.43642 -0.00262 0.00000 -0.01506 -0.01491 0.42151 D74 -1.12938 -0.00518 0.00000 -0.03903 -0.03902 -1.16841 D75 2.20952 -0.00023 0.00000 0.00860 0.00878 2.21829 D76 0.49215 -0.00227 0.00000 -0.01520 -0.01499 0.47716 D77 0.47186 -0.00191 0.00000 -0.01623 -0.01614 0.45572 D78 -1.09394 -0.00447 0.00000 -0.04020 -0.04025 -1.13419 D79 2.24496 0.00048 0.00000 0.00743 0.00755 2.25251 D80 -0.09980 0.00170 0.00000 0.01194 0.01183 -0.08797 D81 -0.12009 0.00207 0.00000 0.01091 0.01068 -0.10941 D82 -1.68589 -0.00049 0.00000 -0.01306 -0.01343 -1.69932 D83 1.65301 0.00445 0.00000 0.03457 0.03437 1.68738 D84 -0.53877 0.00042 0.00000 0.01046 0.01052 -0.52825 D85 -0.55905 0.00079 0.00000 0.00943 0.00937 -0.54969 D86 -2.12486 -0.00177 0.00000 -0.01454 -0.01474 -2.13960 D87 1.21404 0.00317 0.00000 0.03309 0.03305 1.24710 D88 -1.83561 -0.00188 0.00000 -0.01516 -0.01495 -1.85056 D89 -1.85589 -0.00151 0.00000 -0.01620 -0.01610 -1.87200 D90 2.86149 -0.00407 0.00000 -0.04017 -0.04022 2.82127 D91 -0.08280 0.00087 0.00000 0.00746 0.00758 -0.07521 D92 1.60322 -0.00005 0.00000 0.00552 0.00556 1.60879 D93 1.58293 0.00031 0.00000 0.00448 0.00441 1.58735 D94 0.01713 -0.00225 0.00000 -0.01949 -0.01970 -0.00256 D95 -2.92715 0.00270 0.00000 0.02814 0.02810 -2.89905 D96 -0.59338 -0.00058 0.00000 -0.00181 -0.00166 -0.59504 D97 -0.94313 -0.00053 0.00000 0.01091 0.01092 -0.93221 D98 1.15510 0.00587 0.00000 0.04619 0.04641 1.20152 D99 -2.17646 0.00132 0.00000 0.00149 0.00177 -2.17469 Item Value Threshold Converged? Maximum Force 0.023269 0.000450 NO RMS Force 0.003966 0.000300 NO Maximum Displacement 0.073487 0.001800 NO RMS Displacement 0.015881 0.001200 NO Predicted change in Energy=-1.177733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318527 1.874526 0.214820 2 1 0 -0.776515 1.804743 0.195551 3 6 0 0.938354 3.119229 0.227079 4 1 0 0.369360 4.056304 0.227086 5 6 0 1.085037 0.718962 0.045323 6 1 0 2.155379 0.658439 0.276739 7 1 0 0.579744 -0.226630 -0.085791 8 6 0 2.332891 3.194908 0.194506 9 1 0 2.951458 2.306445 0.368959 10 1 0 2.840043 4.141538 0.211127 11 6 0 1.697004 1.550387 -1.812826 12 1 0 2.270552 0.630154 -1.950906 13 1 0 0.619300 1.576543 -1.993023 14 6 0 2.408711 2.757365 -1.794222 15 1 0 1.875824 3.700725 -1.962112 16 1 0 3.501374 2.781362 -1.842972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097433 0.000000 3 C 1.390547 2.160936 0.000000 4 H 2.182404 2.526569 1.096296 0.000000 5 C 1.396995 2.160294 2.411604 3.418053 0.000000 6 H 2.203798 3.149065 2.745742 3.838986 1.096744 7 H 2.138564 2.458672 3.379535 4.299497 1.080118 8 C 2.408627 3.406020 1.396969 2.144416 2.776636 9 H 2.672571 3.765576 2.175623 3.122397 2.471511 10 H 3.390782 4.305851 2.159118 2.472205 3.849879 11 C 2.473179 3.196338 2.682914 3.493351 2.125674 12 H 3.170053 3.907884 3.565651 4.482933 2.323416 13 H 2.248072 2.605807 2.722228 3.337749 2.259914 14 C 3.030598 3.874578 2.525579 3.151489 3.048135 15 H 3.240248 3.909624 2.451437 2.681130 3.680496 16 H 3.897098 4.838357 3.311848 3.964862 3.695651 6 7 8 9 10 6 H 0.000000 7 H 1.843204 0.000000 8 C 2.544003 3.854739 0.000000 9 H 1.832531 3.499756 1.096552 0.000000 10 H 3.550359 4.927272 1.074052 1.845235 0.000000 11 C 2.317749 2.718218 2.671738 2.627825 3.480947 12 H 2.230800 2.659242 3.344345 2.941999 4.162755 13 H 2.890375 2.624982 3.215709 3.398628 4.045884 14 C 2.959484 3.894622 2.037702 2.275358 2.474552 15 H 3.787626 4.541423 2.261805 2.921455 2.418058 16 H 3.288112 4.546606 2.384888 2.328217 2.550836 11 12 13 14 15 11 C 0.000000 12 H 1.093093 0.000000 13 H 1.092978 1.903696 0.000000 14 C 1.401310 2.137444 2.153104 0.000000 15 H 2.162919 3.095860 2.468189 1.096396 0.000000 16 H 2.184482 2.480780 3.127372 1.094013 1.871320 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 -1.296704 0.495118 -0.343674 2 1 0 -2.043334 0.620263 -1.138181 3 6 0 -0.140540 1.267714 -0.344564 4 1 0 0.059882 2.020104 -1.116318 5 6 0 -1.424875 -0.561471 0.561195 6 1 0 -0.869791 -0.626185 1.504880 7 1 0 -2.270440 -1.227088 0.468301 8 6 0 0.828128 1.059467 0.640240 9 1 0 0.610569 0.453710 1.528019 10 1 0 1.727393 1.645998 0.670089 11 6 0 0.321598 -1.375087 -0.336776 12 1 0 0.196937 -2.212349 0.354819 13 1 0 -0.282413 -1.297576 -1.244391 14 6 0 1.511719 -0.640172 -0.252038 15 1 0 1.815522 -0.006138 -1.093340 16 1 0 2.259718 -0.844145 0.519816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6841867 3.9194147 2.6929262 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2572592704 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.134948251301 A.U. after 14 cycles Convg = 0.2066D-08 -V/T = 1.0063 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 0.004598369 -0.014609581 0.011870874 2 1 -0.001689665 0.000343928 -0.000056206 3 6 0.013988918 0.010431342 0.028393770 4 1 -0.004325692 -0.000666111 0.000048085 5 6 -0.008843719 0.024609839 0.007479230 6 1 -0.001211591 -0.003675857 0.007250371 7 1 -0.003898426 -0.011174575 -0.004547038 8 6 -0.019318492 -0.008109231 -0.009279780 9 1 0.005546143 0.002528582 0.011730002 10 1 0.007348584 0.015096316 0.003099528 11 6 0.022672828 0.010756309 -0.024159735 12 1 -0.002350836 -0.005390644 -0.007135869 13 1 -0.000872637 -0.002996641 -0.016776353 14 6 -0.015176249 -0.018647406 0.009586731 15 1 0.001727879 0.002519636 -0.012578074 16 1 0.001804585 -0.001015908 -0.004925536 ------------------------------------------------------------------- Cartesian Forces: Max 0.028393770 RMS 0.011109255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012158493 RMS 0.002453023 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 --- -0.06381 0.00059 0.00265 0.00434 0.00541 Eigenvalues --- 0.00697 0.00755 0.00836 0.00849 0.00975 Eigenvalues --- 0.01079 0.01374 0.01514 0.01605 0.01709 Eigenvalues --- 0.01815 0.02015 0.02136 0.02246 0.02399 Eigenvalues --- 0.02700 0.03450 0.03654 0.04562 0.05155 Eigenvalues --- 0.05436 0.06042 0.09247 0.15621 0.19109 Eigenvalues --- 0.22248 0.25981 0.27924 0.28693 0.30279 Eigenvalues --- 0.32592 0.34585 0.39996 0.41299 0.52610 Eigenvalues --- 0.53746 0.67081 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R3 R21 1 0.31730 0.29090 -0.23773 -0.19878 0.19143 D10 R24 D90 A40 A22 1 -0.17973 0.17686 0.14994 -0.13897 -0.13500 RFO step: Lambda0=4.688617662D-04 Lambda=-1.80925949D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.01510590 RMS(Int)= 0.00024744 Iteration 2 RMS(Cart)= 0.00018509 RMS(Int)= 0.00015168 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07385 0.00167 0.00000 0.00320 0.00320 2.07705 R2 2.62775 0.00542 0.00000 0.00809 0.00810 2.63586 R3 2.63994 -0.00892 0.00000 -0.01063 -0.01072 2.62921 R4 4.67363 0.00385 0.00000 0.07147 0.07146 4.74509 R5 4.24824 0.00668 0.00000 0.11613 0.11606 4.36430 R6 2.07170 0.00168 0.00000 0.00311 0.00311 2.07480 R7 2.63989 -0.00625 0.00000 -0.01068 -0.01081 2.62908 R8 5.06997 0.00452 0.00000 0.10216 0.10201 5.17198 R9 5.14427 0.00710 0.00000 0.13840 0.13829 5.28256 R10 4.63254 0.00313 0.00000 0.07535 0.07526 4.70780 R11 2.07255 0.00158 0.00000 0.00136 0.00131 2.07385 R12 2.04113 0.01216 0.00000 0.01945 0.01945 2.06058 R13 4.01694 0.00241 0.00000 0.01735 0.01725 4.03419 R14 4.39062 0.00550 0.00000 0.04897 0.04914 4.43976 R15 4.27062 0.00215 0.00000 0.03201 0.03235 4.30297 R16 4.37991 0.00351 0.00000 0.04641 0.04634 4.42625 R17 2.07218 0.00098 0.00000 0.00235 0.00221 2.07439 R18 2.02966 0.01106 0.00000 0.02253 0.02247 2.05213 R19 3.85070 0.00128 0.00000 0.02062 0.02081 3.87151 R20 4.27419 0.00144 0.00000 0.03297 0.03303 4.30722 R21 4.50678 0.00213 0.00000 0.01868 0.01871 4.52550 R22 4.96587 0.00279 0.00000 0.09220 0.09208 5.05794 R23 4.29980 0.00189 0.00000 0.03248 0.03275 4.33255 R24 4.67623 0.00806 0.00000 0.04206 0.04215 4.71838 R25 2.06565 0.00136 0.00000 0.00345 0.00337 2.06902 R26 2.06543 0.00148 0.00000 0.00349 0.00351 2.06894 R27 2.64809 -0.00938 0.00000 -0.01109 -0.01110 2.63700 R28 2.07189 0.00110 0.00000 0.00189 0.00177 2.07366 R29 2.06739 0.00101 0.00000 0.00344 0.00342 2.07081 A1 2.09653 -0.00044 0.00000 -0.00628 -0.00621 2.09032 A2 2.08606 -0.00023 0.00000 -0.00050 -0.00046 2.08560 A3 2.13344 -0.00023 0.00000 -0.00705 -0.00684 2.12660 A4 1.67883 -0.00015 0.00000 -0.00058 -0.00039 1.67844 A5 2.09084 0.00048 0.00000 0.00536 0.00518 2.09602 A6 2.13385 0.00066 0.00000 -0.01066 -0.01075 2.12310 A7 2.08662 -0.00128 0.00000 0.00487 0.00461 2.09123 A8 1.95510 -0.00220 0.00000 -0.02605 -0.02589 1.92921 A9 2.06213 0.00056 0.00000 0.00486 0.00483 2.06697 A10 2.27391 -0.00072 0.00000 -0.00414 -0.00406 2.26984 A11 2.00818 -0.00072 0.00000 -0.00359 -0.00346 2.00472 A12 1.56653 0.00064 0.00000 0.01504 0.01489 1.58142 A13 1.29914 -0.00117 0.00000 -0.00760 -0.00777 1.29137 A14 1.69984 -0.00141 0.00000 -0.01832 -0.01838 1.68146 A15 0.86528 -0.00200 0.00000 -0.01814 -0.01797 0.84732 A16 0.98956 -0.00250 0.00000 -0.02556 -0.02523 0.96433 A17 2.15979 0.00117 0.00000 -0.00324 -0.00362 2.15616 A18 2.07396 -0.00010 0.00000 0.00788 0.00812 2.08209 A19 1.99965 0.00258 0.00000 0.02325 0.02344 2.02308 A20 2.01956 -0.00148 0.00000 -0.00810 -0.00811 2.01146 A21 1.24635 0.00036 0.00000 0.01943 0.01937 1.26572 A22 1.99586 0.00048 0.00000 0.01345 0.01339 2.00926 A23 1.95087 -0.00157 0.00000 -0.03419 -0.03427 1.91660 A24 1.67191 -0.00177 0.00000 -0.03331 -0.03334 1.63858 A25 1.69745 -0.00160 0.00000 -0.03377 -0.03389 1.66356 A26 0.85624 -0.00055 0.00000 -0.01184 -0.01187 0.84436 A27 2.11241 0.00173 0.00000 0.00285 0.00230 2.11471 A28 2.11618 -0.00027 0.00000 -0.00309 -0.00307 2.11312 A29 1.61908 0.00141 0.00000 0.01606 0.01603 1.63511 A30 2.09396 0.00142 0.00000 0.01476 0.01472 2.10869 A31 2.03229 -0.00184 0.00000 -0.00642 -0.00639 2.02590 A32 2.03408 0.00012 0.00000 0.00286 0.00285 2.03693 A33 1.28600 -0.00032 0.00000 0.00450 0.00464 1.29064 A34 1.48376 -0.00039 0.00000 0.00286 0.00288 1.48664 A35 1.50545 -0.00002 0.00000 0.00708 0.00700 1.51245 A36 0.82738 -0.00046 0.00000 -0.00656 -0.00657 0.82081 A37 1.40173 -0.00172 0.00000 -0.00934 -0.00940 1.39234 A38 0.95394 -0.00222 0.00000 -0.01683 -0.01672 0.93722 A39 1.10142 -0.00119 0.00000 -0.01607 -0.01589 1.08553 A40 2.10175 -0.00127 0.00000 0.00508 0.00520 2.10695 A41 1.73079 -0.00011 0.00000 -0.02454 -0.02456 1.70623 A42 1.02707 -0.00159 0.00000 -0.01765 -0.01762 1.00945 A43 1.15434 -0.00129 0.00000 -0.01906 -0.01890 1.13544 A44 0.84393 -0.00128 0.00000 -0.01840 -0.01818 0.82575 A45 2.39897 -0.00004 0.00000 0.00156 0.00175 2.40072 A46 1.19164 -0.00076 0.00000 -0.01558 -0.01575 1.17589 A47 1.07492 -0.00055 0.00000 -0.00295 -0.00316 1.07176 A48 2.06179 -0.00111 0.00000 -0.02326 -0.02359 2.03820 A49 0.74924 -0.00004 0.00000 0.00449 0.00437 0.75360 A50 1.25154 0.00124 0.00000 0.02044 0.02047 1.27201 A51 1.93141 -0.00027 0.00000 0.00331 0.00343 1.93484 A52 1.79164 -0.00002 0.00000 -0.01159 -0.01186 1.77978 A53 1.66756 0.00137 0.00000 0.02376 0.02372 1.69128 A54 2.21517 0.00008 0.00000 0.00761 0.00762 2.22279 A55 2.11378 -0.00137 0.00000 -0.01833 -0.01846 2.09531 A56 2.04913 0.00148 0.00000 0.01686 0.01702 2.06615 A57 2.07415 -0.00033 0.00000 -0.00153 -0.00151 2.07264 A58 0.99477 -0.00185 0.00000 -0.02252 -0.02241 0.97236 A59 1.75077 0.00224 0.00000 0.02808 0.02813 1.77890 A60 0.79377 0.00093 0.00000 -0.00375 -0.00379 0.78998 A61 2.01754 -0.00022 0.00000 0.00340 0.00324 2.02078 A62 1.37808 -0.00027 0.00000 -0.00178 -0.00175 1.37633 A63 2.19085 0.00398 0.00000 0.02842 0.02842 2.21927 A64 1.29483 -0.00142 0.00000 0.00244 0.00245 1.29728 A65 1.41998 -0.00086 0.00000 -0.00030 -0.00036 1.41962 A66 2.08543 0.00178 0.00000 0.00467 0.00404 2.08947 A67 2.12417 -0.00040 0.00000 -0.00312 -0.00326 2.12092 A68 2.04850 -0.00200 0.00000 -0.01014 -0.01013 2.03837 A69 1.41519 -0.00139 0.00000 -0.01186 -0.01186 1.40333 D1 0.00963 -0.00043 0.00000 -0.00663 -0.00645 0.00318 D2 -3.09460 0.00142 0.00000 0.02296 0.02317 -3.07142 D3 -1.81366 0.00002 0.00000 -0.00055 -0.00062 -1.81428 D4 3.00085 -0.00186 0.00000 -0.01753 -0.01747 2.98339 D5 -0.10337 -0.00002 0.00000 0.01205 0.01215 -0.09122 D6 1.17756 -0.00142 0.00000 -0.01146 -0.01164 1.16592 D7 -2.88720 0.00202 0.00000 0.02472 0.02479 -2.86241 D8 -0.01729 -0.00002 0.00000 0.00814 0.00799 -0.00930 D9 1.94154 -0.00047 0.00000 -0.01296 -0.01290 1.92864 D10 0.40385 0.00347 0.00000 0.03606 0.03628 0.44013 D11 -3.00942 0.00142 0.00000 0.01949 0.01948 -2.98994 D12 -1.05060 0.00098 0.00000 -0.00162 -0.00141 -1.05201 D13 -2.37564 -0.00034 0.00000 -0.00007 0.00000 -2.37564 D14 3.04015 -0.00103 0.00000 -0.01469 -0.01466 3.02549 D15 -1.84528 0.00074 0.00000 0.00238 0.00248 -1.84281 D16 2.17851 -0.00028 0.00000 -0.00199 -0.00214 2.17636 D17 -0.22446 -0.00363 0.00000 -0.05443 -0.05470 -0.27916 D18 -3.13269 -0.00137 0.00000 -0.01927 -0.01954 3.13095 D19 1.32902 -0.00251 0.00000 -0.03625 -0.03640 1.29262 D20 1.31481 -0.00225 0.00000 -0.03839 -0.03866 1.27614 D21 2.95297 -0.00186 0.00000 -0.02572 -0.02569 2.92728 D22 0.04474 0.00039 0.00000 0.00943 0.00947 0.05421 D23 -1.77673 -0.00075 0.00000 -0.00754 -0.00739 -1.78412 D24 -1.79095 -0.00048 0.00000 -0.00969 -0.00966 -1.80061 D25 -1.10057 -0.00318 0.00000 -0.03363 -0.03362 -1.13419 D26 2.27439 -0.00093 0.00000 0.00152 0.00154 2.27593 D27 0.45292 -0.00207 0.00000 -0.01546 -0.01532 0.43760 D28 0.43870 -0.00181 0.00000 -0.01760 -0.01759 0.42112 D29 -1.17242 -0.00351 0.00000 -0.04106 -0.04085 -1.21327 D30 2.20253 -0.00125 0.00000 -0.00591 -0.00569 2.19684 D31 0.38106 -0.00239 0.00000 -0.02288 -0.02255 0.35851 D32 0.36685 -0.00213 0.00000 -0.02503 -0.02481 0.34203 D33 -2.49084 0.00153 0.00000 0.02428 0.02431 -2.46654 D34 -3.02805 0.00121 0.00000 0.02407 0.02410 -3.00394 D35 2.42949 0.00051 0.00000 0.00672 0.00660 2.43609 D36 3.10942 0.00129 0.00000 0.02473 0.02467 3.13410 D37 1.23533 -0.00013 0.00000 0.01572 0.01557 1.25090 D38 1.80354 0.00179 0.00000 0.02431 0.02444 1.82798 D39 1.26634 0.00147 0.00000 0.02411 0.02423 1.29057 D40 0.44069 0.00077 0.00000 0.00675 0.00673 0.44742 D41 1.12062 0.00155 0.00000 0.02476 0.02481 1.14543 D42 -0.75347 0.00013 0.00000 0.01575 0.01571 -0.73777 D43 3.03887 0.00267 0.00000 0.01647 0.01656 3.05543 D44 2.50167 0.00236 0.00000 0.01627 0.01636 2.51802 D45 1.67601 0.00166 0.00000 -0.00108 -0.00114 1.67487 D46 2.35595 0.00243 0.00000 0.01693 0.01693 2.37288 D47 0.48185 0.00101 0.00000 0.00792 0.00783 0.48968 D48 -2.62895 0.00116 0.00000 0.01598 0.01613 -2.61282 D49 1.45747 0.00179 0.00000 0.02418 0.02409 1.48156 D50 2.40159 0.00143 0.00000 0.01015 0.01021 2.41180 D51 -1.00099 0.00155 0.00000 -0.00836 -0.00826 -1.00925 D52 3.09996 0.00112 0.00000 0.00338 0.00364 3.10360 D53 -0.59073 0.00149 0.00000 -0.00382 -0.00356 -0.59429 D54 -1.07770 0.00070 0.00000 -0.00259 -0.00246 -1.08017 D55 2.55955 0.00143 0.00000 0.01093 0.01077 2.57033 D56 -2.74220 0.00049 0.00000 -0.00562 -0.00565 -2.74785 D57 -3.10327 -0.00101 0.00000 -0.01163 -0.01155 -3.11482 D58 -1.53077 -0.00132 0.00000 -0.01439 -0.01465 -1.54543 D59 2.61389 0.00121 0.00000 0.01016 0.01001 2.62390 D60 -2.07425 0.00018 0.00000 -0.00614 -0.00591 -2.08016 D61 1.09615 0.00373 0.00000 0.03533 0.03535 1.13151 D62 -2.26808 0.00175 0.00000 0.00215 0.00222 -2.26585 D63 -0.55691 0.00027 0.00000 0.00369 0.00378 -0.55314 D64 -0.92071 0.00231 0.00000 0.01583 0.01576 -0.90495 D65 -0.96199 -0.00039 0.00000 0.00636 0.00664 -0.95535 D66 -1.14105 -0.00063 0.00000 0.00164 0.00164 -1.13941 D67 -0.55986 0.00078 0.00000 -0.00539 -0.00532 -0.56518 D68 -1.81963 0.00217 0.00000 0.01131 0.01153 -1.80810 D69 -2.29259 0.00150 0.00000 0.01144 0.01159 -2.28100 D70 3.02309 0.00132 0.00000 0.00542 0.00552 3.02861 D71 -0.88224 0.00089 0.00000 0.01218 0.01247 -0.86977 D72 0.44294 -0.00179 0.00000 -0.00997 -0.00973 0.43321 D73 0.42151 -0.00167 0.00000 -0.01269 -0.01256 0.40895 D74 -1.16841 -0.00334 0.00000 -0.03585 -0.03577 -1.20418 D75 2.21829 -0.00010 0.00000 0.00682 0.00699 2.22528 D76 0.47716 -0.00142 0.00000 -0.01199 -0.01181 0.46536 D77 0.45572 -0.00130 0.00000 -0.01472 -0.01463 0.44109 D78 -1.13419 -0.00297 0.00000 -0.03788 -0.03785 -1.17203 D79 2.25251 0.00026 0.00000 0.00480 0.00491 2.25742 D80 -0.08797 0.00116 0.00000 0.01086 0.01073 -0.07724 D81 -0.10941 0.00128 0.00000 0.00814 0.00790 -0.10150 D82 -1.69932 -0.00039 0.00000 -0.01502 -0.01531 -1.71463 D83 1.68738 0.00284 0.00000 0.02765 0.02745 1.71483 D84 -0.52825 0.00050 0.00000 0.01174 0.01172 -0.51653 D85 -0.54969 0.00063 0.00000 0.00902 0.00889 -0.54080 D86 -2.13960 -0.00105 0.00000 -0.01414 -0.01432 -2.15392 D87 1.24710 0.00219 0.00000 0.02853 0.02844 1.27553 D88 -1.85056 -0.00104 0.00000 -0.00752 -0.00733 -1.85789 D89 -1.87200 -0.00091 0.00000 -0.01024 -0.01015 -1.88215 D90 2.82127 -0.00258 0.00000 -0.03340 -0.03337 2.78790 D91 -0.07521 0.00065 0.00000 0.00927 0.00939 -0.06582 D92 1.60879 -0.00007 0.00000 0.00587 0.00589 1.61467 D93 1.58735 0.00006 0.00000 0.00315 0.00306 1.59041 D94 -0.00256 -0.00162 0.00000 -0.02002 -0.02016 -0.02272 D95 -2.89905 0.00162 0.00000 0.02266 0.02260 -2.87645 D96 -0.59504 -0.00039 0.00000 -0.00082 -0.00076 -0.59580 D97 -0.93221 0.00001 0.00000 0.01052 0.01050 -0.92171 D98 1.20152 0.00392 0.00000 0.04448 0.04456 1.24608 D99 -2.17469 0.00102 0.00000 0.00449 0.00462 -2.17007 Item Value Threshold Converged? Maximum Force 0.012158 0.000450 NO RMS Force 0.002453 0.000300 NO Maximum Displacement 0.074391 0.001800 NO RMS Displacement 0.015131 0.001200 NO Predicted change in Energy=-7.657255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322046 1.877855 0.233671 2 1 0 -0.775075 1.814575 0.213559 3 6 0 0.943315 3.126430 0.259155 4 1 0 0.363139 4.058554 0.262717 5 6 0 1.078306 0.726162 0.040165 6 1 0 2.143850 0.651068 0.291850 7 1 0 0.570104 -0.225169 -0.120134 8 6 0 2.330785 3.210107 0.199982 9 1 0 2.961543 2.332708 0.393120 10 1 0 2.835161 4.171774 0.208524 11 6 0 1.706972 1.535288 -1.832658 12 1 0 2.273868 0.610097 -1.978978 13 1 0 0.630714 1.556262 -2.032389 14 6 0 2.406026 2.742357 -1.793202 15 1 0 1.876012 3.684364 -1.982536 16 1 0 3.500279 2.772569 -1.843510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099128 0.000000 3 C 1.394836 2.162385 0.000000 4 H 2.181279 2.516622 1.097939 0.000000 5 C 1.391320 2.156323 2.414015 3.415528 0.000000 6 H 2.197125 3.143246 2.751322 3.844833 1.097436 7 H 2.146956 2.466051 3.393577 4.305774 1.090411 8 C 2.410615 3.405006 1.391250 2.143695 2.786437 9 H 2.683144 3.776641 2.172829 3.122059 2.500430 10 H 3.402711 4.311637 2.162033 2.475207 3.871321 11 C 2.510994 3.228864 2.736894 3.544482 2.134801 12 H 3.211330 3.943861 3.620987 4.535189 2.349421 13 H 2.309486 2.662189 2.795411 3.405961 2.277034 14 C 3.032912 3.873923 2.549354 3.183170 3.031356 15 H 3.254206 3.917551 2.491263 2.733123 3.671323 16 H 3.900815 4.840241 3.329336 3.991440 3.688084 6 7 8 9 10 6 H 0.000000 7 H 1.847755 0.000000 8 C 2.567502 3.873448 0.000000 9 H 1.872643 3.539088 1.097719 0.000000 10 H 3.588903 4.956975 1.085942 1.852622 0.000000 11 C 2.342273 2.706366 2.706620 2.676549 3.519985 12 H 2.274916 2.656273 3.392810 3.011168 4.217316 13 H 2.917369 2.614171 3.257135 3.452351 4.089276 14 C 2.964738 3.869881 2.048716 2.292687 2.496858 15 H 3.800717 4.523095 2.279281 2.940933 2.440958 16 H 3.301580 4.532370 2.394789 2.342269 2.571187 11 12 13 14 15 11 C 0.000000 12 H 1.094879 0.000000 13 H 1.094835 1.896849 0.000000 14 C 1.395438 2.144413 2.148433 0.000000 15 H 2.160917 3.099906 2.466186 1.097333 0.000000 16 H 2.178745 2.489722 3.122416 1.095824 1.867871 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 -1.313592 0.469245 -0.336796 2 1 0 -2.061757 0.570723 -1.135566 3 6 0 -0.181361 1.283862 -0.340927 4 1 0 -0.014241 2.033925 -1.125113 5 6 0 -1.405265 -0.593314 0.556700 6 1 0 -0.868341 -0.629316 1.513143 7 1 0 -2.224567 -1.305797 0.456155 8 6 0 0.806746 1.099937 0.621048 9 1 0 0.612602 0.516675 1.530498 10 1 0 1.700999 1.715960 0.630876 11 6 0 0.365410 -1.397803 -0.323574 12 1 0 0.260796 -2.239174 0.369181 13 1 0 -0.234899 -1.362989 -1.238496 14 6 0 1.517661 -0.614458 -0.246527 15 1 0 1.814259 0.002642 -1.104057 16 1 0 2.277558 -0.787462 0.523834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959644 3.9317244 2.6536650 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8723817331 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.127305343396 A.U. after 14 cycles Convg = 0.2475D-08 -V/T = 1.0059 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 0.003416311 -0.010461764 0.008060596 2 1 -0.000801573 0.000555179 0.000048332 3 6 0.010147898 0.007206992 0.022654157 4 1 -0.003531211 -0.001235486 0.000372388 5 6 -0.008431329 0.015283292 0.006489835 6 1 -0.001152851 -0.002602206 0.005098999 7 1 -0.001206543 -0.004546231 -0.003035484 8 6 -0.012060167 -0.002345528 -0.005487344 9 1 0.004368723 0.002542194 0.009262022 10 1 0.003390452 0.007533637 0.001861791 11 6 0.017163369 0.008958548 -0.019122214 12 1 -0.002115643 -0.003558408 -0.004862192 13 1 -0.000267997 -0.002852104 -0.013601933 14 6 -0.011364279 -0.015296079 0.005715757 15 1 0.001398009 0.001746342 -0.009975838 16 1 0.001046830 -0.000928378 -0.003478875 ------------------------------------------------------------------- Cartesian Forces: Max 0.022654157 RMS 0.008080981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007964578 RMS 0.001716672 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 --- -0.06266 0.00059 0.00265 0.00444 0.00545 Eigenvalues --- 0.00695 0.00749 0.00835 0.00876 0.00960 Eigenvalues --- 0.01094 0.01425 0.01496 0.01601 0.01703 Eigenvalues --- 0.01807 0.02018 0.02126 0.02242 0.02392 Eigenvalues --- 0.02683 0.03439 0.03637 0.04512 0.05093 Eigenvalues --- 0.05378 0.05961 0.09182 0.15502 0.18918 Eigenvalues --- 0.22160 0.25903 0.27858 0.28624 0.30201 Eigenvalues --- 0.32589 0.34505 0.39992 0.41295 0.52565 Eigenvalues --- 0.53728 0.67098 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R3 R21 1 0.32492 0.30141 -0.23904 -0.20027 0.19769 R24 D10 D90 R23 R14 1 0.18669 -0.17307 0.14400 0.14205 0.13926 RFO step: Lambda0=7.239162375D-04 Lambda=-1.27185086D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.01569698 RMS(Int)= 0.00026648 Iteration 2 RMS(Cart)= 0.00019690 RMS(Int)= 0.00016471 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07705 0.00077 0.00000 0.00198 0.00198 2.07904 R2 2.63586 0.00303 0.00000 0.00216 0.00227 2.63813 R3 2.62921 -0.00704 0.00000 -0.00570 -0.00567 2.62354 R4 4.74509 0.00293 0.00000 0.06320 0.06320 4.80829 R5 4.36430 0.00535 0.00000 0.12265 0.12262 4.48692 R6 2.07480 0.00082 0.00000 0.00206 0.00206 2.07686 R7 2.62908 -0.00418 0.00000 -0.00347 -0.00355 2.62554 R8 5.17198 0.00346 0.00000 0.09939 0.09915 5.27113 R9 5.28256 0.00564 0.00000 0.14909 0.14892 5.43148 R10 4.70780 0.00271 0.00000 0.07631 0.07625 4.78405 R11 2.07385 0.00106 0.00000 0.00132 0.00134 2.07519 R12 2.06058 0.00497 0.00000 0.01393 0.01393 2.07450 R13 4.03419 0.00197 0.00000 -0.00335 -0.00348 4.03071 R14 4.43976 0.00418 0.00000 0.03528 0.03542 4.47518 R15 4.30297 0.00173 0.00000 0.02871 0.02906 4.33204 R16 4.42625 0.00258 0.00000 0.03637 0.03632 4.46257 R17 2.07439 0.00043 0.00000 0.00178 0.00168 2.07607 R18 2.05213 0.00477 0.00000 0.01688 0.01682 2.06896 R19 3.87151 0.00177 0.00000 0.00769 0.00783 3.87934 R20 4.30722 0.00157 0.00000 0.02879 0.02881 4.33603 R21 4.52550 0.00172 0.00000 0.00559 0.00562 4.53112 R22 5.05794 0.00241 0.00000 0.09268 0.09250 5.15045 R23 4.33255 0.00182 0.00000 0.02906 0.02933 4.36188 R24 4.71838 0.00513 0.00000 0.02917 0.02926 4.74764 R25 2.06902 0.00043 0.00000 0.00205 0.00198 2.07100 R26 2.06894 0.00091 0.00000 0.00295 0.00305 2.07199 R27 2.63700 -0.00796 0.00000 -0.00925 -0.00922 2.62777 R28 2.07366 0.00080 0.00000 0.00203 0.00191 2.07557 R29 2.07081 0.00049 0.00000 0.00279 0.00279 2.07360 A1 2.09032 -0.00042 0.00000 -0.00513 -0.00504 2.08528 A2 2.08560 -0.00010 0.00000 0.00141 0.00145 2.08705 A3 2.12660 -0.00019 0.00000 -0.00556 -0.00538 2.12122 A4 1.67844 -0.00008 0.00000 0.00038 0.00062 1.67906 A5 2.09602 0.00039 0.00000 0.00224 0.00205 2.09807 A6 2.12310 0.00031 0.00000 -0.01145 -0.01147 2.11163 A7 2.09123 -0.00086 0.00000 0.00377 0.00336 2.09459 A8 1.92921 -0.00184 0.00000 -0.02799 -0.02786 1.90134 A9 2.06697 0.00047 0.00000 0.00592 0.00593 2.07290 A10 2.26984 -0.00059 0.00000 0.00017 0.00021 2.27005 A11 2.00472 -0.00055 0.00000 -0.00014 0.00004 2.00475 A12 1.58142 0.00067 0.00000 0.01836 0.01821 1.59963 A13 1.29137 -0.00087 0.00000 -0.01040 -0.01053 1.28084 A14 1.68146 -0.00111 0.00000 -0.02179 -0.02184 1.65962 A15 0.84732 -0.00173 0.00000 -0.01743 -0.01729 0.83003 A16 0.96433 -0.00208 0.00000 -0.02599 -0.02567 0.93866 A17 2.15616 0.00083 0.00000 -0.00463 -0.00520 2.15096 A18 2.08209 -0.00012 0.00000 0.00430 0.00453 2.08662 A19 2.02308 0.00188 0.00000 0.02780 0.02801 2.05109 A20 2.01146 -0.00102 0.00000 -0.00532 -0.00527 2.00619 A21 1.26572 0.00020 0.00000 0.02233 0.02229 1.28801 A22 2.00926 0.00020 0.00000 0.01850 0.01844 2.02770 A23 1.91660 -0.00130 0.00000 -0.03467 -0.03480 1.88180 A24 1.63858 -0.00127 0.00000 -0.03257 -0.03260 1.60597 A25 1.66356 -0.00142 0.00000 -0.03727 -0.03734 1.62623 A26 0.84436 -0.00063 0.00000 -0.01029 -0.01036 0.83400 A27 2.11471 0.00113 0.00000 0.00146 0.00074 2.11546 A28 2.11312 -0.00019 0.00000 -0.00545 -0.00544 2.10768 A29 1.63511 0.00089 0.00000 0.01713 0.01706 1.65217 A30 2.10869 0.00082 0.00000 0.01715 0.01707 2.12576 A31 2.02590 -0.00128 0.00000 -0.00535 -0.00540 2.02050 A32 2.03693 -0.00009 0.00000 0.00784 0.00785 2.04478 A33 1.29064 -0.00024 0.00000 0.00758 0.00776 1.29840 A34 1.48664 -0.00005 0.00000 0.00301 0.00307 1.48971 A35 1.51245 0.00024 0.00000 0.00861 0.00856 1.52101 A36 0.82081 -0.00048 0.00000 -0.00451 -0.00457 0.81625 A37 1.39234 -0.00124 0.00000 -0.01306 -0.01315 1.37919 A38 0.93722 -0.00174 0.00000 -0.01365 -0.01364 0.92358 A39 1.08553 -0.00095 0.00000 -0.01388 -0.01378 1.07175 A40 2.10695 -0.00095 0.00000 0.01033 0.01038 2.11733 A41 1.70623 -0.00014 0.00000 -0.02634 -0.02635 1.67988 A42 1.00945 -0.00150 0.00000 -0.01680 -0.01686 0.99258 A43 1.13544 -0.00120 0.00000 -0.01821 -0.01810 1.11734 A44 0.82575 -0.00096 0.00000 -0.01648 -0.01632 0.80944 A45 2.40072 -0.00024 0.00000 0.00348 0.00362 2.40434 A46 1.17589 -0.00040 0.00000 -0.01685 -0.01702 1.15887 A47 1.07176 -0.00057 0.00000 -0.00278 -0.00302 1.06873 A48 2.03820 -0.00103 0.00000 -0.02511 -0.02546 2.01275 A49 0.75360 -0.00016 0.00000 0.00293 0.00285 0.75646 A50 1.27201 0.00095 0.00000 0.02186 0.02191 1.29392 A51 1.93484 -0.00023 0.00000 0.01226 0.01235 1.94718 A52 1.77978 -0.00019 0.00000 -0.01517 -0.01537 1.76440 A53 1.69128 0.00089 0.00000 0.02190 0.02185 1.71313 A54 2.22279 0.00019 0.00000 0.01641 0.01634 2.23913 A55 2.09531 -0.00114 0.00000 -0.01829 -0.01858 2.07673 A56 2.06615 0.00096 0.00000 0.01296 0.01312 2.07927 A57 2.07264 0.00005 0.00000 -0.00038 -0.00029 2.07235 A58 0.97236 -0.00170 0.00000 -0.02475 -0.02462 0.94774 A59 1.77890 0.00186 0.00000 0.03001 0.03007 1.80897 A60 0.78998 0.00001 0.00000 -0.00298 -0.00304 0.78694 A61 2.02078 -0.00043 0.00000 0.00746 0.00732 2.02810 A62 1.37633 -0.00032 0.00000 -0.00293 -0.00285 1.37347 A63 2.21927 0.00241 0.00000 0.03012 0.03013 2.24941 A64 1.29728 -0.00084 0.00000 0.00543 0.00547 1.30276 A65 1.41962 -0.00051 0.00000 0.00024 0.00020 1.41982 A66 2.08947 0.00115 0.00000 0.00235 0.00159 2.09105 A67 2.12092 -0.00008 0.00000 -0.00473 -0.00490 2.11602 A68 2.03837 -0.00157 0.00000 -0.00908 -0.00913 2.02924 A69 1.40333 -0.00091 0.00000 -0.01459 -0.01464 1.38869 D1 0.00318 -0.00040 0.00000 -0.00554 -0.00536 -0.00218 D2 -3.07142 0.00102 0.00000 0.02547 0.02565 -3.04577 D3 -1.81428 -0.00008 0.00000 -0.00266 -0.00274 -1.81702 D4 2.98339 -0.00131 0.00000 -0.01588 -0.01580 2.96759 D5 -0.09122 0.00011 0.00000 0.01513 0.01522 -0.07600 D6 1.16592 -0.00099 0.00000 -0.01300 -0.01317 1.15275 D7 -2.86241 0.00146 0.00000 0.03057 0.03059 -2.83182 D8 -0.00930 -0.00001 0.00000 0.00597 0.00583 -0.00347 D9 1.92864 -0.00034 0.00000 -0.01334 -0.01333 1.91531 D10 0.44013 0.00239 0.00000 0.04149 0.04164 0.48177 D11 -2.98994 0.00093 0.00000 0.01690 0.01687 -2.97307 D12 -1.05201 0.00060 0.00000 -0.00241 -0.00228 -1.05429 D13 -2.37564 -0.00036 0.00000 0.00003 0.00013 -2.37551 D14 3.02549 -0.00079 0.00000 -0.01187 -0.01182 3.01367 D15 -1.84281 0.00032 0.00000 0.00110 0.00112 -1.84169 D16 2.17636 -0.00020 0.00000 0.00010 -0.00001 2.17635 D17 -0.27916 -0.00277 0.00000 -0.06490 -0.06517 -0.34433 D18 3.13095 -0.00108 0.00000 -0.02234 -0.02264 3.10832 D19 1.29262 -0.00212 0.00000 -0.04086 -0.04102 1.25160 D20 1.27614 -0.00193 0.00000 -0.04392 -0.04422 1.23193 D21 2.92728 -0.00140 0.00000 -0.03422 -0.03417 2.89310 D22 0.05421 0.00030 0.00000 0.00834 0.00836 0.06256 D23 -1.78412 -0.00074 0.00000 -0.01018 -0.01003 -1.79415 D24 -1.80061 -0.00056 0.00000 -0.01324 -0.01322 -1.81383 D25 -1.13419 -0.00244 0.00000 -0.03852 -0.03853 -1.17272 D26 2.27593 -0.00075 0.00000 0.00404 0.00400 2.27993 D27 0.43760 -0.00178 0.00000 -0.01449 -0.01439 0.42321 D28 0.42112 -0.00160 0.00000 -0.01755 -0.01758 0.40354 D29 -1.21327 -0.00264 0.00000 -0.04713 -0.04687 -1.26014 D30 2.19684 -0.00095 0.00000 -0.00457 -0.00434 2.19250 D31 0.35851 -0.00198 0.00000 -0.02310 -0.02272 0.33579 D32 0.34203 -0.00180 0.00000 -0.02616 -0.02592 0.31612 D33 -2.46654 0.00126 0.00000 0.02401 0.02405 -2.44248 D34 -3.00394 0.00098 0.00000 0.02233 0.02241 -2.98153 D35 2.43609 0.00041 0.00000 0.00663 0.00653 2.44262 D36 3.13410 0.00113 0.00000 0.01911 0.01903 -3.13006 D37 1.25090 0.00010 0.00000 0.01728 0.01712 1.26802 D38 1.82798 0.00137 0.00000 0.02450 0.02460 1.85259 D39 1.29057 0.00109 0.00000 0.02282 0.02296 1.31354 D40 0.44742 0.00051 0.00000 0.00712 0.00708 0.45450 D41 1.14543 0.00123 0.00000 0.01961 0.01958 1.16501 D42 -0.73777 0.00020 0.00000 0.01777 0.01767 -0.72009 D43 3.05543 0.00203 0.00000 0.01539 0.01550 3.07093 D44 2.51802 0.00175 0.00000 0.01372 0.01386 2.53188 D45 1.67487 0.00118 0.00000 -0.00199 -0.00203 1.67284 D46 2.37288 0.00190 0.00000 0.01050 0.01047 2.38335 D47 0.48968 0.00087 0.00000 0.00866 0.00857 0.49825 D48 -2.61282 0.00103 0.00000 0.01506 0.01516 -2.59766 D49 1.48156 0.00144 0.00000 0.02215 0.02202 1.50358 D50 2.41180 0.00108 0.00000 0.00753 0.00764 2.41945 D51 -1.00925 0.00117 0.00000 -0.01088 -0.01079 -1.02004 D52 3.10360 0.00102 0.00000 0.00079 0.00107 3.10467 D53 -0.59429 0.00121 0.00000 -0.00487 -0.00462 -0.59891 D54 -1.08017 0.00060 0.00000 -0.00382 -0.00365 -1.08381 D55 2.57033 0.00093 0.00000 0.00756 0.00745 2.57778 D56 -2.74785 0.00033 0.00000 -0.00736 -0.00737 -2.75522 D57 -3.11482 -0.00076 0.00000 -0.01292 -0.01285 -3.12767 D58 -1.54543 -0.00126 0.00000 -0.01558 -0.01604 -1.56147 D59 2.62390 0.00071 0.00000 0.00592 0.00575 2.62965 D60 -2.08016 0.00022 0.00000 -0.00553 -0.00535 -2.08552 D61 1.13151 0.00278 0.00000 0.03882 0.03882 1.17033 D62 -2.26585 0.00131 0.00000 -0.00180 -0.00177 -2.26762 D63 -0.55314 0.00045 0.00000 0.00332 0.00338 -0.54976 D64 -0.90495 0.00197 0.00000 0.01477 0.01472 -0.89023 D65 -0.95535 -0.00003 0.00000 0.00691 0.00716 -0.94819 D66 -1.13941 -0.00032 0.00000 0.00143 0.00141 -1.13800 D67 -0.56518 0.00048 0.00000 -0.00763 -0.00757 -0.57275 D68 -1.80810 0.00185 0.00000 0.00914 0.00940 -1.79869 D69 -2.28100 0.00132 0.00000 0.00877 0.00893 -2.27207 D70 3.02861 0.00107 0.00000 -0.00096 -0.00090 3.02771 D71 -0.86977 0.00054 0.00000 0.01314 0.01360 -0.85617 D72 0.43321 -0.00133 0.00000 -0.00706 -0.00686 0.42635 D73 0.40895 -0.00131 0.00000 -0.01104 -0.01095 0.39799 D74 -1.20418 -0.00249 0.00000 -0.03862 -0.03855 -1.24273 D75 2.22528 -0.00018 0.00000 0.00967 0.00978 2.23506 D76 0.46536 -0.00107 0.00000 -0.00979 -0.00964 0.45572 D77 0.44109 -0.00105 0.00000 -0.01377 -0.01373 0.42736 D78 -1.17203 -0.00223 0.00000 -0.04135 -0.04133 -1.21336 D79 2.25742 0.00008 0.00000 0.00694 0.00701 2.26443 D80 -0.07724 0.00089 0.00000 0.01048 0.01040 -0.06684 D81 -0.10150 0.00091 0.00000 0.00650 0.00631 -0.09519 D82 -1.71463 -0.00027 0.00000 -0.02108 -0.02129 -1.73592 D83 1.71483 0.00204 0.00000 0.02720 0.02705 1.74187 D84 -0.51653 0.00048 0.00000 0.01143 0.01140 -0.50513 D85 -0.54080 0.00050 0.00000 0.00745 0.00731 -0.53348 D86 -2.15392 -0.00069 0.00000 -0.02013 -0.02029 -2.17421 D87 1.27553 0.00163 0.00000 0.02816 0.02805 1.30358 D88 -1.85789 -0.00059 0.00000 -0.00702 -0.00684 -1.86473 D89 -1.88215 -0.00058 0.00000 -0.01100 -0.01094 -1.89309 D90 2.78790 -0.00176 0.00000 -0.03858 -0.03853 2.74937 D91 -0.06582 0.00055 0.00000 0.00971 0.00980 -0.05602 D92 1.61467 0.00007 0.00000 0.01512 0.01512 1.62980 D93 1.59041 0.00009 0.00000 0.01114 0.01103 1.60144 D94 -0.02272 -0.00110 0.00000 -0.01644 -0.01657 -0.03929 D95 -2.87645 0.00122 0.00000 0.03185 0.03177 -2.84468 D96 -0.59580 -0.00033 0.00000 -0.00251 -0.00250 -0.59830 D97 -0.92171 0.00062 0.00000 0.00960 0.00958 -0.91213 D98 1.24608 0.00303 0.00000 0.04715 0.04721 1.29328 D99 -2.17007 0.00103 0.00000 0.00169 0.00178 -2.16829 Item Value Threshold Converged? Maximum Force 0.007965 0.000450 NO RMS Force 0.001717 0.000300 NO Maximum Displacement 0.081744 0.001800 NO RMS Displacement 0.015731 0.001200 NO Predicted change in Energy=-5.476544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324839 1.883872 0.251100 2 1 0 -0.773668 1.826596 0.231300 3 6 0 0.946984 3.132933 0.292369 4 1 0 0.355886 4.059404 0.303308 5 6 0 1.074985 0.736761 0.030095 6 1 0 2.134148 0.647689 0.306073 7 1 0 0.564032 -0.216303 -0.158896 8 6 0 2.330494 3.223483 0.202604 9 1 0 2.972725 2.358649 0.418340 10 1 0 2.829030 4.198237 0.202460 11 6 0 1.714633 1.518223 -1.848649 12 1 0 2.278008 0.591206 -2.004539 13 1 0 0.642036 1.532735 -2.075646 14 6 0 2.401512 2.725756 -1.787737 15 1 0 1.874411 3.665157 -2.002336 16 1 0 3.496991 2.760602 -1.840507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100178 0.000000 3 C 1.396037 2.161224 0.000000 4 H 2.176380 2.503301 1.099029 0.000000 5 C 1.388317 2.155398 2.413878 3.410528 0.000000 6 H 2.191978 3.138600 2.754266 3.847339 1.098146 7 H 2.153147 2.472878 3.401128 4.305651 1.097780 8 C 2.412377 3.404107 1.389373 2.146621 2.791030 9 H 2.695307 3.788605 2.172329 3.123083 2.526394 10 H 3.410224 4.313346 2.164499 2.479090 3.884353 11 C 2.544439 3.257748 2.789360 3.596486 2.132958 12 H 3.251732 3.979685 3.675294 4.587931 2.368162 13 H 2.374375 2.722603 2.874216 3.482149 2.292414 14 C 3.029554 3.868691 2.570659 3.214914 3.003380 15 H 3.263759 3.921959 2.531611 2.788788 3.653130 16 H 3.899490 4.837694 3.345194 4.018627 3.668950 6 7 8 9 10 6 H 0.000000 7 H 1.851471 0.000000 8 C 2.585337 3.883709 0.000000 9 H 1.908716 3.572867 1.098608 0.000000 10 H 3.619390 4.974832 1.094844 1.857778 0.000000 11 C 2.361492 2.680993 2.737670 2.725500 3.554069 12 H 2.315775 2.645030 3.435567 3.078446 4.264404 13 H 2.946572 2.595986 3.301506 3.512009 4.132507 14 C 2.962074 3.832123 2.052860 2.308209 2.512341 15 H 3.808060 4.492337 2.294526 2.961913 2.461016 16 H 3.305986 4.504667 2.397765 2.353468 2.585861 11 12 13 14 15 11 C 0.000000 12 H 1.095926 0.000000 13 H 1.096450 1.888899 0.000000 14 C 1.390557 2.149083 2.145214 0.000000 15 H 2.158350 3.100333 2.464010 1.098345 0.000000 16 H 2.172642 2.493813 3.116683 1.097303 1.864718 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 -1.333834 0.429999 -0.328145 2 1 0 -2.086163 0.501180 -1.127723 3 6 0 -0.239940 1.297334 -0.334951 4 1 0 -0.118287 2.048428 -1.127999 5 6 0 -1.369918 -0.641975 0.553328 6 1 0 -0.852287 -0.642615 1.521822 7 1 0 -2.150931 -1.405822 0.445261 8 6 0 0.774522 1.143765 0.601874 9 1 0 0.609554 0.584613 1.533042 10 1 0 1.652805 1.797310 0.588410 11 6 0 0.420882 -1.412521 -0.312007 12 1 0 0.352044 -2.258576 0.381178 13 1 0 -0.171685 -1.431687 -1.234340 14 6 0 1.524796 -0.569672 -0.243974 15 1 0 1.807547 0.031395 -1.118692 16 1 0 2.298346 -0.705804 0.522291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5200172 3.9552662 2.6237225 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5825076460 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.121755582772 A.U. after 14 cycles Convg = 0.3427D-08 -V/T = 1.0057 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 0.002256577 -0.005872840 0.005558100 2 1 -0.000265695 0.000442321 0.000188163 3 6 0.006836556 0.004412855 0.017436938 4 1 -0.002552096 -0.001269361 0.000735384 5 6 -0.006683322 0.008079692 0.003258763 6 1 -0.001129097 -0.001851197 0.003605433 7 1 0.000625273 -0.000122495 -0.001648397 8 6 -0.006881163 0.001312425 -0.004875071 9 1 0.003353216 0.002439445 0.007283012 10 1 0.000703091 0.002117587 0.001068588 11 6 0.010109568 0.003733993 -0.013023498 12 1 -0.001505689 -0.002444874 -0.003338453 13 1 0.000116965 -0.002512260 -0.011055130 14 6 -0.006735358 -0.008760596 0.005217288 15 1 0.001117022 0.001122569 -0.007923075 16 1 0.000634153 -0.000827264 -0.002488047 ------------------------------------------------------------------- Cartesian Forces: Max 0.017436938 RMS 0.005392646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004679585 RMS 0.001129564 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06221 0.00061 0.00264 0.00442 0.00543 Eigenvalues --- 0.00681 0.00742 0.00835 0.00872 0.00909 Eigenvalues --- 0.01085 0.01408 0.01476 0.01598 0.01687 Eigenvalues --- 0.01769 0.02004 0.02116 0.02249 0.02383 Eigenvalues --- 0.02663 0.03426 0.03616 0.04452 0.05019 Eigenvalues --- 0.05307 0.05878 0.09103 0.15430 0.18776 Eigenvalues --- 0.22059 0.25784 0.27761 0.28526 0.30088 Eigenvalues --- 0.32582 0.34393 0.39987 0.41291 0.52475 Eigenvalues --- 0.53661 0.67061 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R3 R21 1 0.32638 0.30459 -0.24082 -0.20020 0.19805 R24 D10 R23 D90 R14 1 0.18766 -0.17082 0.14590 0.14327 0.14057 RFO step: Lambda0=2.190738230D-04 Lambda=-8.93404546D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.01594727 RMS(Int)= 0.00025986 Iteration 2 RMS(Cart)= 0.00019097 RMS(Int)= 0.00016345 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07904 0.00024 0.00000 0.00126 0.00126 2.08029 R2 2.63813 0.00116 0.00000 0.00109 0.00117 2.63930 R3 2.62354 -0.00465 0.00000 -0.01103 -0.01095 2.61259 R4 4.80829 0.00196 0.00000 0.05603 0.05601 4.86430 R5 4.48692 0.00424 0.00000 0.12722 0.12716 4.61408 R6 2.07686 0.00031 0.00000 0.00154 0.00154 2.07840 R7 2.62554 -0.00266 0.00000 -0.00676 -0.00689 2.61864 R8 5.27113 0.00282 0.00000 0.09516 0.09493 5.36605 R9 5.43148 0.00468 0.00000 0.15663 0.15647 5.58795 R10 4.78405 0.00238 0.00000 0.08228 0.08216 4.86621 R11 2.07519 0.00059 0.00000 0.00119 0.00119 2.07639 R12 2.07450 0.00010 0.00000 0.00551 0.00551 2.08002 R13 4.03071 0.00087 0.00000 -0.00461 -0.00473 4.02598 R14 4.47518 0.00271 0.00000 0.02579 0.02592 4.50110 R15 4.33204 0.00118 0.00000 0.03496 0.03535 4.36739 R16 4.46257 0.00161 0.00000 0.02671 0.02668 4.48926 R17 2.07607 0.00024 0.00000 0.00139 0.00126 2.07733 R18 2.06896 0.00073 0.00000 0.00861 0.00858 2.07754 R19 3.87934 0.00135 0.00000 0.01613 0.01623 3.89558 R20 4.33603 0.00133 0.00000 0.03724 0.03737 4.37340 R21 4.53112 0.00117 0.00000 0.00746 0.00747 4.53859 R22 5.15045 0.00236 0.00000 0.09438 0.09423 5.24468 R23 4.36188 0.00144 0.00000 0.03111 0.03140 4.39328 R24 4.74764 0.00234 0.00000 0.02670 0.02673 4.77437 R25 2.07100 0.00028 0.00000 0.00155 0.00148 2.07248 R26 2.07199 0.00046 0.00000 0.00228 0.00247 2.07446 R27 2.62777 -0.00435 0.00000 -0.00446 -0.00447 2.62330 R28 2.07557 0.00059 0.00000 0.00144 0.00129 2.07686 R29 2.07360 0.00024 0.00000 0.00208 0.00213 2.07573 A1 2.08528 -0.00038 0.00000 -0.00663 -0.00660 2.07868 A2 2.08705 -0.00009 0.00000 0.00243 0.00253 2.08958 A3 2.12122 -0.00015 0.00000 -0.00153 -0.00135 2.11987 A4 1.67906 -0.00004 0.00000 0.00412 0.00443 1.68349 A5 2.09807 0.00039 0.00000 0.00365 0.00350 2.10157 A6 2.11163 0.00008 0.00000 -0.01330 -0.01323 2.09839 A7 2.09459 -0.00038 0.00000 0.00547 0.00507 2.09967 A8 1.90134 -0.00127 0.00000 -0.02866 -0.02854 1.87281 A9 2.07290 0.00022 0.00000 0.00569 0.00573 2.07862 A10 2.27005 -0.00028 0.00000 0.00444 0.00445 2.27450 A11 2.00475 -0.00027 0.00000 0.00328 0.00355 2.00831 A12 1.59963 0.00053 0.00000 0.02252 0.02237 1.62200 A13 1.28084 -0.00047 0.00000 -0.00722 -0.00734 1.27351 A14 1.65962 -0.00074 0.00000 -0.01915 -0.01923 1.64039 A15 0.83003 -0.00106 0.00000 -0.01648 -0.01635 0.81368 A16 0.93866 -0.00136 0.00000 -0.02540 -0.02505 0.91360 A17 2.15096 0.00040 0.00000 -0.00601 -0.00644 2.14452 A18 2.08662 0.00002 0.00000 0.00381 0.00394 2.09056 A19 2.05109 0.00148 0.00000 0.02770 0.02792 2.07901 A20 2.00619 -0.00072 0.00000 -0.00424 -0.00425 2.00194 A21 1.28801 0.00024 0.00000 0.01523 0.01522 1.30322 A22 2.02770 0.00026 0.00000 0.01297 0.01283 2.04053 A23 1.88180 -0.00104 0.00000 -0.02787 -0.02800 1.85380 A24 1.60597 -0.00097 0.00000 -0.02444 -0.02449 1.58149 A25 1.62623 -0.00116 0.00000 -0.03246 -0.03249 1.59374 A26 0.83400 -0.00045 0.00000 -0.00986 -0.00992 0.82408 A27 2.11546 0.00051 0.00000 0.00135 0.00079 2.11624 A28 2.10768 -0.00010 0.00000 -0.00434 -0.00426 2.10342 A29 1.65217 0.00066 0.00000 0.01574 0.01562 1.66780 A30 2.12576 0.00060 0.00000 0.01537 0.01523 2.14098 A31 2.02050 -0.00075 0.00000 -0.00565 -0.00564 2.01486 A32 2.04478 -0.00004 0.00000 0.00352 0.00353 2.04831 A33 1.29840 -0.00009 0.00000 0.00302 0.00322 1.30163 A34 1.48971 0.00008 0.00000 0.00020 0.00028 1.48999 A35 1.52101 0.00033 0.00000 0.00760 0.00756 1.52857 A36 0.81625 -0.00034 0.00000 -0.00502 -0.00506 0.81118 A37 1.37919 -0.00075 0.00000 -0.01176 -0.01184 1.36735 A38 0.92358 -0.00118 0.00000 -0.01315 -0.01313 0.91046 A39 1.07175 -0.00078 0.00000 -0.01250 -0.01243 1.05932 A40 2.11733 -0.00044 0.00000 0.00548 0.00552 2.12285 A41 1.67988 -0.00046 0.00000 -0.02419 -0.02424 1.65564 A42 0.99258 -0.00119 0.00000 -0.01709 -0.01714 0.97545 A43 1.11734 -0.00095 0.00000 -0.01788 -0.01778 1.09956 A44 0.80944 -0.00077 0.00000 -0.01630 -0.01613 0.79331 A45 2.40434 -0.00020 0.00000 -0.00356 -0.00343 2.40091 A46 1.15887 -0.00041 0.00000 -0.01523 -0.01539 1.14349 A47 1.06873 -0.00044 0.00000 -0.00119 -0.00147 1.06726 A48 2.01275 -0.00099 0.00000 -0.02355 -0.02389 1.98886 A49 0.75646 -0.00010 0.00000 0.00441 0.00427 0.76073 A50 1.29392 0.00075 0.00000 0.01484 0.01490 1.30882 A51 1.94718 0.00006 0.00000 0.01685 0.01693 1.96411 A52 1.76440 -0.00034 0.00000 -0.01407 -0.01428 1.75012 A53 1.71313 0.00069 0.00000 0.01529 0.01524 1.72837 A54 2.23913 0.00030 0.00000 0.02257 0.02248 2.26160 A55 2.07673 -0.00080 0.00000 -0.01776 -0.01803 2.05870 A56 2.07927 0.00066 0.00000 0.00989 0.00998 2.08925 A57 2.07235 0.00001 0.00000 0.00190 0.00204 2.07439 A58 0.94774 -0.00138 0.00000 -0.02684 -0.02664 0.92111 A59 1.80897 0.00130 0.00000 0.02726 0.02730 1.83626 A60 0.78694 -0.00037 0.00000 -0.00465 -0.00467 0.78227 A61 2.02810 -0.00028 0.00000 0.00746 0.00739 2.03549 A62 1.37347 -0.00022 0.00000 -0.00759 -0.00752 1.36595 A63 2.24941 0.00119 0.00000 0.02590 0.02590 2.27531 A64 1.30276 -0.00030 0.00000 0.00616 0.00628 1.30904 A65 1.41982 -0.00012 0.00000 -0.00012 -0.00017 1.41966 A66 2.09105 0.00061 0.00000 0.00002 -0.00070 2.09035 A67 2.11602 -0.00002 0.00000 -0.00522 -0.00525 2.11077 A68 2.02924 -0.00101 0.00000 -0.00645 -0.00647 2.02277 A69 1.38869 -0.00069 0.00000 -0.01624 -0.01633 1.37236 D1 -0.00218 -0.00032 0.00000 -0.00524 -0.00506 -0.00724 D2 -3.04577 0.00069 0.00000 0.02007 0.02034 -3.02544 D3 -1.81702 -0.00014 0.00000 -0.00697 -0.00706 -1.82408 D4 2.96759 -0.00086 0.00000 -0.00864 -0.00859 2.95900 D5 -0.07600 0.00015 0.00000 0.01668 0.01680 -0.05920 D6 1.15275 -0.00068 0.00000 -0.01037 -0.01060 1.14216 D7 -2.83182 0.00123 0.00000 0.02895 0.02895 -2.80287 D8 -0.00347 -0.00008 0.00000 0.00339 0.00324 -0.00024 D9 1.91531 -0.00022 0.00000 -0.00545 -0.00542 1.90989 D10 0.48177 0.00180 0.00000 0.03324 0.03340 0.51517 D11 -2.97307 0.00049 0.00000 0.00768 0.00769 -2.96538 D12 -1.05429 0.00035 0.00000 -0.00116 -0.00096 -1.05525 D13 -2.37551 -0.00018 0.00000 -0.00086 -0.00076 -2.37627 D14 3.01367 -0.00058 0.00000 -0.01425 -0.01415 2.99952 D15 -1.84169 0.00009 0.00000 -0.00602 -0.00596 -1.84765 D16 2.17635 -0.00011 0.00000 -0.00146 -0.00153 2.17482 D17 -0.34433 -0.00215 0.00000 -0.06206 -0.06235 -0.40668 D18 3.10832 -0.00071 0.00000 -0.02799 -0.02831 3.08001 D19 1.25160 -0.00161 0.00000 -0.04201 -0.04220 1.20940 D20 1.23193 -0.00159 0.00000 -0.04785 -0.04820 1.18373 D21 2.89310 -0.00115 0.00000 -0.03624 -0.03618 2.85692 D22 0.06256 0.00029 0.00000 -0.00217 -0.00214 0.06042 D23 -1.79415 -0.00061 0.00000 -0.01619 -0.01604 -1.81019 D24 -1.81383 -0.00059 0.00000 -0.02203 -0.02203 -1.83586 D25 -1.17272 -0.00168 0.00000 -0.03428 -0.03428 -1.20700 D26 2.27993 -0.00024 0.00000 -0.00021 -0.00024 2.27969 D27 0.42321 -0.00114 0.00000 -0.01423 -0.01414 0.40908 D28 0.40354 -0.00112 0.00000 -0.02007 -0.02013 0.38341 D29 -1.26014 -0.00191 0.00000 -0.04313 -0.04279 -1.30293 D30 2.19250 -0.00047 0.00000 -0.00906 -0.00875 2.18375 D31 0.33579 -0.00137 0.00000 -0.02308 -0.02265 0.31314 D32 0.31612 -0.00135 0.00000 -0.02892 -0.02864 0.28747 D33 -2.44248 0.00104 0.00000 0.02849 0.02856 -2.41392 D34 -2.98153 0.00081 0.00000 0.02578 0.02584 -2.95569 D35 2.44262 0.00029 0.00000 0.00757 0.00749 2.45010 D36 -3.13006 0.00084 0.00000 0.01946 0.01940 -3.11066 D37 1.26802 0.00025 0.00000 0.01983 0.01969 1.28771 D38 1.85259 0.00114 0.00000 0.02653 0.02666 1.87925 D39 1.31354 0.00091 0.00000 0.02382 0.02394 1.33748 D40 0.45450 0.00039 0.00000 0.00561 0.00559 0.46009 D41 1.16501 0.00094 0.00000 0.01750 0.01750 1.18251 D42 -0.72009 0.00035 0.00000 0.01787 0.01779 -0.70230 D43 3.07093 0.00134 0.00000 0.01638 0.01646 3.08739 D44 2.53188 0.00112 0.00000 0.01367 0.01374 2.54562 D45 1.67284 0.00059 0.00000 -0.00455 -0.00462 1.66823 D46 2.38335 0.00115 0.00000 0.00735 0.00730 2.39065 D47 0.49825 0.00056 0.00000 0.00772 0.00758 0.50583 D48 -2.59766 0.00083 0.00000 0.02079 0.02087 -2.57679 D49 1.50358 0.00116 0.00000 0.02465 0.02459 1.52817 D50 2.41945 0.00079 0.00000 0.00974 0.00991 2.42936 D51 -1.02004 0.00060 0.00000 -0.01194 -0.01184 -1.03187 D52 3.10467 0.00062 0.00000 0.00038 0.00067 3.10534 D53 -0.59891 0.00066 0.00000 -0.00555 -0.00533 -0.60424 D54 -1.08381 0.00035 0.00000 -0.00412 -0.00389 -1.08770 D55 2.57778 0.00060 0.00000 0.00735 0.00726 2.58504 D56 -2.75522 0.00009 0.00000 -0.00835 -0.00837 -2.76359 D57 -3.12767 -0.00063 0.00000 -0.01308 -0.01304 -3.14071 D58 -1.56147 -0.00109 0.00000 -0.01725 -0.01758 -1.57906 D59 2.62965 0.00035 0.00000 0.00264 0.00251 2.63217 D60 -2.08552 0.00007 0.00000 -0.00151 -0.00137 -2.08689 D61 1.17033 0.00187 0.00000 0.03371 0.03369 1.20402 D62 -2.26762 0.00059 0.00000 0.00140 0.00144 -2.26618 D63 -0.54976 0.00023 0.00000 0.00030 0.00043 -0.54933 D64 -0.89023 0.00121 0.00000 0.01411 0.01413 -0.87610 D65 -0.94819 0.00022 0.00000 0.01028 0.01052 -0.93767 D66 -1.13800 -0.00007 0.00000 0.00440 0.00440 -1.13360 D67 -0.57275 0.00022 0.00000 -0.00539 -0.00536 -0.57812 D68 -1.79869 0.00134 0.00000 0.01368 0.01392 -1.78478 D69 -2.27207 0.00093 0.00000 0.01264 0.01277 -2.25930 D70 3.02771 0.00069 0.00000 0.00446 0.00452 3.03223 D71 -0.85617 0.00059 0.00000 0.01934 0.01985 -0.83632 D72 0.42635 -0.00089 0.00000 -0.00764 -0.00745 0.41890 D73 0.39799 -0.00093 0.00000 -0.01322 -0.01316 0.38483 D74 -1.24273 -0.00178 0.00000 -0.03838 -0.03830 -1.28103 D75 2.23506 -0.00012 0.00000 0.00334 0.00344 2.23849 D76 0.45572 -0.00078 0.00000 -0.01110 -0.01094 0.44478 D77 0.42736 -0.00081 0.00000 -0.01667 -0.01666 0.41070 D78 -1.21336 -0.00166 0.00000 -0.04184 -0.04180 -1.25516 D79 2.26443 -0.00001 0.00000 -0.00011 -0.00006 2.26437 D80 -0.06684 0.00065 0.00000 0.00955 0.00951 -0.05733 D81 -0.09519 0.00061 0.00000 0.00397 0.00379 -0.09140 D82 -1.73592 -0.00024 0.00000 -0.02119 -0.02134 -1.75726 D83 1.74187 0.00142 0.00000 0.02053 0.02039 1.76226 D84 -0.50513 0.00038 0.00000 0.00957 0.00957 -0.49556 D85 -0.53348 0.00035 0.00000 0.00399 0.00385 -0.52963 D86 -2.17421 -0.00050 0.00000 -0.02118 -0.02129 -2.19550 D87 1.30358 0.00115 0.00000 0.02055 0.02045 1.32403 D88 -1.86473 -0.00035 0.00000 -0.00083 -0.00065 -1.86539 D89 -1.89309 -0.00039 0.00000 -0.00641 -0.00637 -1.89946 D90 2.74937 -0.00124 0.00000 -0.03157 -0.03151 2.71786 D91 -0.05602 0.00042 0.00000 0.01015 0.01023 -0.04580 D92 1.62980 0.00021 0.00000 0.02133 0.02134 1.65113 D93 1.60144 0.00017 0.00000 0.01575 0.01562 1.61706 D94 -0.03929 -0.00068 0.00000 -0.00941 -0.00952 -0.04880 D95 -2.84468 0.00098 0.00000 0.03231 0.03222 -2.81246 D96 -0.59830 -0.00018 0.00000 -0.00332 -0.00333 -0.60163 D97 -0.91213 0.00085 0.00000 0.01193 0.01186 -0.90027 D98 1.29328 0.00213 0.00000 0.04499 0.04497 1.33825 D99 -2.16829 0.00072 0.00000 0.00543 0.00542 -2.16287 Item Value Threshold Converged? Maximum Force 0.004680 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.091653 0.001800 NO RMS Displacement 0.015987 0.001200 NO Predicted change in Energy=-4.009091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329090 1.888686 0.265586 2 1 0 -0.770548 1.839482 0.250325 3 6 0 0.952377 3.137126 0.325282 4 1 0 0.349259 4.056536 0.349605 5 6 0 1.069813 0.747774 0.018562 6 1 0 2.123048 0.644887 0.314233 7 1 0 0.556080 -0.202723 -0.191608 8 6 0 2.329414 3.237468 0.207223 9 1 0 2.985368 2.387022 0.441470 10 1 0 2.818475 4.222016 0.195734 11 6 0 1.720862 1.501263 -1.864849 12 1 0 2.283048 0.573106 -2.023716 13 1 0 0.654189 1.507607 -2.124146 14 6 0 2.397964 2.710460 -1.784545 15 1 0 1.874021 3.646231 -2.024710 16 1 0 3.494584 2.748059 -1.835109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100844 0.000000 3 C 1.396658 2.158233 0.000000 4 H 2.169571 2.485790 1.099844 0.000000 5 C 1.382524 2.152317 2.411820 3.402454 0.000000 6 H 2.183503 3.131140 2.753515 3.845377 1.098777 7 H 2.152798 2.475045 3.402766 4.298485 1.100698 8 C 2.413279 3.400880 1.385726 2.147593 2.796563 9 H 2.708336 3.800426 2.170071 3.121663 2.556431 10 H 3.412675 4.308194 2.162427 2.479534 3.893529 11 C 2.574078 3.285647 2.839593 3.648906 2.130457 12 H 3.284754 4.012408 3.723261 4.637507 2.381879 13 H 2.441666 2.788930 2.957016 3.565034 2.311123 14 C 3.026316 3.865070 2.592901 3.250186 2.977804 15 H 3.274330 3.928597 2.575088 2.851425 3.636313 16 H 3.895099 4.833828 3.358791 4.046993 3.649213 6 7 8 9 10 6 H 0.000000 7 H 1.851947 0.000000 8 C 2.602982 3.890848 0.000000 9 H 1.948029 3.606800 1.099275 0.000000 10 H 3.646027 4.984655 1.099385 1.858882 0.000000 11 C 2.375612 2.657070 2.770961 2.775365 3.585143 12 H 2.344517 2.634568 3.475350 3.140173 4.304321 13 H 2.974479 2.582549 3.351727 3.576332 4.175403 14 C 2.957539 3.796922 2.061450 2.324823 2.526488 15 H 3.813232 4.462251 2.314302 2.983747 2.480704 16 H 3.305164 4.476943 2.401720 2.360606 2.598845 11 12 13 14 15 11 C 0.000000 12 H 1.096707 0.000000 13 H 1.097755 1.880574 0.000000 14 C 1.388190 2.153761 2.145444 0.000000 15 H 2.156363 3.100226 2.464060 1.099029 0.000000 16 H 2.168289 2.496760 3.112894 1.098429 1.862495 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 -1.359176 0.358442 -0.319983 2 1 0 -2.116078 0.386561 -1.118837 3 6 0 -0.327449 1.299783 -0.328392 4 1 0 -0.271605 2.052991 -1.127902 5 6 0 -1.318627 -0.716574 0.548387 6 1 0 -0.820156 -0.674495 1.526685 7 1 0 -2.043115 -1.537592 0.436207 8 6 0 0.713135 1.204777 0.581769 9 1 0 0.591252 0.668152 1.533391 10 1 0 1.556178 1.909262 0.541420 11 6 0 0.507112 -1.414246 -0.299420 12 1 0 0.490594 -2.258682 0.400167 13 1 0 -0.069505 -1.504869 -1.229132 14 6 0 1.543854 -0.492914 -0.241230 15 1 0 1.801692 0.095433 -1.132988 16 1 0 2.327655 -0.572375 0.524203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4570135 3.9727900 2.5939980 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3276918121 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.117711579632 A.U. after 13 cycles Convg = 0.4997D-08 -V/T = 1.0055 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 -0.000918678 -0.000370603 0.004612310 2 1 -0.000178094 0.000267838 0.000164412 3 6 0.002738715 0.003245872 0.013050553 4 1 -0.001747582 -0.000944759 0.000875507 5 6 -0.002961146 0.000764867 0.000917060 6 1 -0.000714459 -0.001258296 0.002227506 7 1 0.001163907 0.001347853 -0.000928667 8 6 -0.001921707 0.002984489 -0.004019964 9 1 0.002520305 0.001980319 0.005298748 10 1 -0.000431485 -0.000480937 0.000530840 11 6 0.005854010 0.001632539 -0.008730773 12 1 -0.000836653 -0.001616704 -0.002013369 13 1 0.000441480 -0.001989781 -0.008492447 14 6 -0.004186386 -0.005586522 0.003798191 15 1 0.000909029 0.000715384 -0.005780686 16 1 0.000268745 -0.000691558 -0.001509222 ------------------------------------------------------------------- Cartesian Forces: Max 0.013050553 RMS 0.003541696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003660183 RMS 0.000745930 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06241 0.00060 0.00265 0.00448 0.00524 Eigenvalues --- 0.00662 0.00733 0.00831 0.00872 0.00894 Eigenvalues --- 0.01087 0.01331 0.01470 0.01592 0.01683 Eigenvalues --- 0.01780 0.01971 0.02112 0.02256 0.02376 Eigenvalues --- 0.02642 0.03412 0.03597 0.04393 0.04961 Eigenvalues --- 0.05241 0.05805 0.09024 0.15322 0.18725 Eigenvalues --- 0.21979 0.25636 0.27663 0.28430 0.29961 Eigenvalues --- 0.32577 0.34296 0.39980 0.41286 0.52378 Eigenvalues --- 0.53615 0.67050 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R3 R21 1 0.32596 0.30393 -0.24045 -0.20371 0.19683 R24 D10 R23 D90 R14 1 0.18492 -0.17030 0.14522 0.14462 0.13928 RFO step: Lambda0=1.139949410D-05 Lambda=-6.03555894D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.01604311 RMS(Int)= 0.00022951 Iteration 2 RMS(Cart)= 0.00017101 RMS(Int)= 0.00014202 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08029 0.00016 0.00000 0.00024 0.00024 2.08054 R2 2.63930 0.00043 0.00000 0.00139 0.00150 2.64080 R3 2.61259 -0.00025 0.00000 0.00678 0.00690 2.61949 R4 4.86430 0.00208 0.00000 0.05941 0.05944 4.92375 R5 4.61408 0.00331 0.00000 0.12840 0.12847 4.74254 R6 2.07840 0.00019 0.00000 0.00122 0.00122 2.07962 R7 2.61864 -0.00034 0.00000 -0.00205 -0.00208 2.61656 R8 5.36605 0.00261 0.00000 0.09698 0.09678 5.46284 R9 5.58795 0.00366 0.00000 0.15866 0.15855 5.74650 R10 4.86621 0.00200 0.00000 0.08982 0.08970 4.95591 R11 2.07639 0.00028 0.00000 0.00024 0.00023 2.07662 R12 2.08002 -0.00153 0.00000 -0.00061 -0.00061 2.07941 R13 4.02598 0.00042 0.00000 -0.00282 -0.00301 4.02297 R14 4.50110 0.00133 0.00000 0.01069 0.01076 4.51186 R15 4.36739 0.00082 0.00000 0.03700 0.03720 4.40459 R16 4.48926 0.00105 0.00000 0.01602 0.01600 4.50526 R17 2.07733 0.00027 0.00000 0.00046 0.00030 2.07763 R18 2.07754 -0.00118 0.00000 0.00222 0.00224 2.07977 R19 3.89558 0.00102 0.00000 0.03468 0.03482 3.93039 R20 4.37340 0.00101 0.00000 0.03896 0.03904 4.41244 R21 4.53859 0.00058 0.00000 0.01569 0.01570 4.55430 R22 5.24468 0.00207 0.00000 0.08751 0.08733 5.33201 R23 4.39328 0.00107 0.00000 0.03825 0.03866 4.43194 R24 4.77437 0.00096 0.00000 0.03130 0.03125 4.80561 R25 2.07248 0.00044 0.00000 0.00256 0.00253 2.07500 R26 2.07446 0.00011 0.00000 0.00122 0.00140 2.07585 R27 2.62330 -0.00268 0.00000 -0.01602 -0.01616 2.60714 R28 2.07686 0.00054 0.00000 0.00119 0.00101 2.07787 R29 2.07573 0.00011 0.00000 0.00143 0.00147 2.07720 A1 2.07868 -0.00018 0.00000 -0.00256 -0.00259 2.07609 A2 2.08958 0.00001 0.00000 -0.00061 -0.00051 2.08908 A3 2.11987 -0.00001 0.00000 -0.00056 -0.00047 2.11940 A4 1.68349 0.00018 0.00000 0.00600 0.00618 1.68967 A5 2.10157 0.00010 0.00000 0.00286 0.00277 2.10434 A6 2.09839 -0.00024 0.00000 -0.01207 -0.01192 2.08647 A7 2.09967 -0.00007 0.00000 0.00471 0.00426 2.10392 A8 1.87281 -0.00090 0.00000 -0.02888 -0.02866 1.84415 A9 2.07862 0.00022 0.00000 0.00494 0.00500 2.08362 A10 2.27450 -0.00005 0.00000 0.00778 0.00781 2.28231 A11 2.00831 -0.00001 0.00000 0.00824 0.00848 2.01679 A12 1.62200 0.00054 0.00000 0.02663 0.02645 1.64844 A13 1.27351 -0.00045 0.00000 -0.00840 -0.00851 1.26500 A14 1.64039 -0.00071 0.00000 -0.02047 -0.02052 1.61988 A15 0.81368 -0.00075 0.00000 -0.01783 -0.01762 0.79606 A16 0.91360 -0.00096 0.00000 -0.02485 -0.02445 0.88915 A17 2.14452 -0.00005 0.00000 -0.00801 -0.00818 2.13634 A18 2.09056 0.00023 0.00000 0.00262 0.00273 2.09329 A19 2.07901 0.00082 0.00000 0.02636 0.02648 2.10550 A20 2.00194 -0.00035 0.00000 0.00058 0.00050 2.00244 A21 1.30322 0.00024 0.00000 0.00761 0.00763 1.31085 A22 2.04053 0.00021 0.00000 0.00572 0.00562 2.04616 A23 1.85380 -0.00069 0.00000 -0.02482 -0.02489 1.82891 A24 1.58149 -0.00069 0.00000 -0.02067 -0.02068 1.56081 A25 1.59374 -0.00073 0.00000 -0.03061 -0.03057 1.56317 A26 0.82408 -0.00023 0.00000 -0.00833 -0.00837 0.81572 A27 2.11624 0.00026 0.00000 -0.00013 -0.00058 2.11566 A28 2.10342 -0.00013 0.00000 -0.00178 -0.00159 2.10183 A29 1.66780 0.00033 0.00000 0.01528 0.01519 1.68299 A30 2.14098 0.00030 0.00000 0.01383 0.01367 2.15466 A31 2.01486 -0.00039 0.00000 -0.00439 -0.00434 2.01052 A32 2.04831 -0.00003 0.00000 -0.00202 -0.00197 2.04634 A33 1.30163 -0.00007 0.00000 -0.00141 -0.00120 1.30043 A34 1.48999 0.00020 0.00000 -0.00533 -0.00533 1.48466 A35 1.52857 0.00039 0.00000 0.00401 0.00395 1.53252 A36 0.81118 -0.00018 0.00000 -0.00659 -0.00658 0.80460 A37 1.36735 -0.00044 0.00000 -0.00860 -0.00867 1.35868 A38 0.91046 -0.00036 0.00000 -0.00926 -0.00926 0.90119 A39 1.05932 -0.00028 0.00000 -0.01119 -0.01114 1.04818 A40 2.12285 0.00006 0.00000 -0.00004 -0.00006 2.12279 A41 1.65564 -0.00045 0.00000 -0.01795 -0.01801 1.63763 A42 0.97545 -0.00040 0.00000 -0.01394 -0.01397 0.96148 A43 1.09956 -0.00033 0.00000 -0.01458 -0.01450 1.08506 A44 0.79331 -0.00033 0.00000 -0.01494 -0.01478 0.77854 A45 2.40091 0.00001 0.00000 -0.00989 -0.00977 2.39114 A46 1.14349 -0.00028 0.00000 -0.00903 -0.00920 1.13429 A47 1.06726 0.00002 0.00000 -0.00022 -0.00043 1.06683 A48 1.98886 -0.00042 0.00000 -0.01606 -0.01635 1.97251 A49 0.76073 0.00021 0.00000 0.00502 0.00490 0.76563 A50 1.30882 0.00034 0.00000 0.00505 0.00511 1.31392 A51 1.96411 0.00014 0.00000 0.01795 0.01800 1.98211 A52 1.75012 -0.00011 0.00000 -0.00947 -0.00965 1.74047 A53 1.72837 0.00045 0.00000 0.00903 0.00899 1.73736 A54 2.26160 0.00036 0.00000 0.02341 0.02339 2.28499 A55 2.05870 -0.00050 0.00000 -0.01760 -0.01773 2.04097 A56 2.08925 0.00036 0.00000 0.00657 0.00659 2.09584 A57 2.07439 0.00002 0.00000 0.00558 0.00565 2.08004 A58 0.92111 -0.00053 0.00000 -0.02339 -0.02322 0.89789 A59 1.83626 0.00108 0.00000 0.02336 0.02336 1.85962 A60 0.78227 -0.00047 0.00000 -0.00674 -0.00672 0.77555 A61 2.03549 -0.00020 0.00000 -0.00188 -0.00203 2.03346 A62 1.36595 -0.00027 0.00000 -0.01158 -0.01155 1.35441 A63 2.27531 0.00067 0.00000 0.02053 0.02053 2.29584 A64 1.30904 -0.00006 0.00000 -0.00148 -0.00142 1.30762 A65 1.41966 -0.00004 0.00000 -0.00304 -0.00307 1.41658 A66 2.09035 0.00029 0.00000 0.00390 0.00347 2.09382 A67 2.11077 0.00000 0.00000 -0.00351 -0.00344 2.10733 A68 2.02277 -0.00062 0.00000 -0.00776 -0.00766 2.01512 A69 1.37236 -0.00030 0.00000 -0.01097 -0.01098 1.36139 D1 -0.00724 -0.00015 0.00000 -0.00265 -0.00248 -0.00972 D2 -3.02544 0.00065 0.00000 0.01986 0.02010 -3.00534 D3 -1.82408 -0.00010 0.00000 -0.01063 -0.01069 -1.83477 D4 2.95900 -0.00058 0.00000 -0.00476 -0.00465 2.95435 D5 -0.05920 0.00022 0.00000 0.01774 0.01793 -0.04127 D6 1.14216 -0.00053 0.00000 -0.01275 -0.01285 1.12930 D7 -2.80287 0.00071 0.00000 0.02119 0.02119 -2.78167 D8 -0.00024 0.00003 0.00000 0.00427 0.00423 0.00399 D9 1.90989 -0.00010 0.00000 -0.00138 -0.00127 1.90863 D10 0.51517 0.00116 0.00000 0.02351 0.02358 0.53876 D11 -2.96538 0.00048 0.00000 0.00659 0.00662 -2.95877 D12 -1.05525 0.00035 0.00000 0.00094 0.00112 -1.05413 D13 -2.37627 0.00008 0.00000 0.00413 0.00415 -2.37211 D14 2.99952 -0.00038 0.00000 -0.00936 -0.00930 2.99022 D15 -1.84765 -0.00001 0.00000 -0.00502 -0.00494 -1.85258 D16 2.17482 -0.00013 0.00000 0.00188 0.00186 2.17668 D17 -0.40668 -0.00160 0.00000 -0.05888 -0.05908 -0.46576 D18 3.08001 -0.00063 0.00000 -0.03640 -0.03662 3.04338 D19 1.20940 -0.00134 0.00000 -0.04476 -0.04486 1.16454 D20 1.18373 -0.00134 0.00000 -0.05227 -0.05258 1.13115 D21 2.85692 -0.00078 0.00000 -0.03543 -0.03535 2.82157 D22 0.06042 0.00019 0.00000 -0.01295 -0.01290 0.04753 D23 -1.81019 -0.00052 0.00000 -0.02132 -0.02113 -1.83132 D24 -1.83586 -0.00051 0.00000 -0.02882 -0.02885 -1.86471 D25 -1.20700 -0.00104 0.00000 -0.03024 -0.03019 -1.23719 D26 2.27969 -0.00007 0.00000 -0.00777 -0.00773 2.27195 D27 0.40908 -0.00078 0.00000 -0.01613 -0.01597 0.39311 D28 0.38341 -0.00078 0.00000 -0.02364 -0.02369 0.35972 D29 -1.30293 -0.00119 0.00000 -0.03753 -0.03718 -1.34011 D30 2.18375 -0.00022 0.00000 -0.01506 -0.01472 2.16903 D31 0.31314 -0.00093 0.00000 -0.02342 -0.02296 0.29018 D32 0.28747 -0.00093 0.00000 -0.03093 -0.03068 0.25679 D33 -2.41392 0.00065 0.00000 0.02514 0.02519 -2.38873 D34 -2.95569 0.00060 0.00000 0.02229 0.02233 -2.93336 D35 2.45010 0.00007 0.00000 0.00504 0.00495 2.45506 D36 -3.11066 0.00053 0.00000 0.01867 0.01865 -3.09201 D37 1.28771 0.00028 0.00000 0.01673 0.01670 1.30441 D38 1.87925 0.00072 0.00000 0.02497 0.02508 1.90433 D39 1.33748 0.00068 0.00000 0.02213 0.02222 1.35970 D40 0.46009 0.00015 0.00000 0.00487 0.00484 0.46493 D41 1.18251 0.00061 0.00000 0.01851 0.01854 1.20105 D42 -0.70230 0.00036 0.00000 0.01657 0.01659 -0.68571 D43 3.08739 0.00076 0.00000 0.01255 0.01258 3.09996 D44 2.54562 0.00072 0.00000 0.00971 0.00971 2.55533 D45 1.66823 0.00019 0.00000 -0.00755 -0.00766 1.66057 D46 2.39065 0.00065 0.00000 0.00609 0.00604 2.39668 D47 0.50583 0.00039 0.00000 0.00415 0.00409 0.50992 D48 -2.57679 0.00045 0.00000 0.01919 0.01925 -2.55754 D49 1.52817 0.00064 0.00000 0.02264 0.02262 1.55080 D50 2.42936 0.00035 0.00000 0.00619 0.00639 2.43575 D51 -1.03187 0.00014 0.00000 -0.00437 -0.00433 -1.03621 D52 3.10534 0.00041 0.00000 0.00549 0.00575 3.11109 D53 -0.60424 0.00044 0.00000 0.00075 0.00089 -0.60335 D54 -1.08770 0.00030 0.00000 0.00297 0.00312 -1.08458 D55 2.58504 0.00028 0.00000 0.00381 0.00374 2.58878 D56 -2.76359 -0.00006 0.00000 -0.01179 -0.01177 -2.77536 D57 -3.14071 -0.00028 0.00000 -0.01156 -0.01159 3.13089 D58 -1.57906 -0.00058 0.00000 -0.01639 -0.01652 -1.59557 D59 2.63217 0.00019 0.00000 -0.00070 -0.00082 2.63135 D60 -2.08689 -0.00009 0.00000 -0.00078 -0.00069 -2.08758 D61 1.20402 0.00114 0.00000 0.03150 0.03145 1.23547 D62 -2.26618 0.00026 0.00000 0.01054 0.01057 -2.25561 D63 -0.54933 0.00026 0.00000 0.00011 0.00024 -0.54909 D64 -0.87610 0.00082 0.00000 0.01608 0.01612 -0.85998 D65 -0.93767 0.00019 0.00000 0.01261 0.01292 -0.92476 D66 -1.13360 0.00016 0.00000 0.00544 0.00544 -1.12816 D67 -0.57812 0.00001 0.00000 -0.00524 -0.00522 -0.58334 D68 -1.78478 0.00052 0.00000 0.01115 0.01138 -1.77340 D69 -2.25930 0.00046 0.00000 0.00950 0.00964 -2.24965 D70 3.03223 0.00030 0.00000 0.00880 0.00888 3.04111 D71 -0.83632 0.00049 0.00000 0.01827 0.01874 -0.81758 D72 0.41890 -0.00026 0.00000 -0.00780 -0.00771 0.41119 D73 0.38483 -0.00031 0.00000 -0.01377 -0.01383 0.37100 D74 -1.28103 -0.00094 0.00000 -0.02859 -0.02864 -1.30967 D75 2.23849 0.00020 0.00000 -0.00439 -0.00437 2.23412 D76 0.44478 -0.00031 0.00000 -0.01215 -0.01203 0.43275 D77 0.41070 -0.00036 0.00000 -0.01812 -0.01814 0.39256 D78 -1.25516 -0.00099 0.00000 -0.03294 -0.03295 -1.28811 D79 2.26437 0.00015 0.00000 -0.00874 -0.00869 2.25568 D80 -0.05733 0.00026 0.00000 0.00431 0.00433 -0.05300 D81 -0.09140 0.00021 0.00000 -0.00166 -0.00179 -0.09319 D82 -1.75726 -0.00042 0.00000 -0.01648 -0.01660 -1.77387 D83 1.76226 0.00072 0.00000 0.00772 0.00767 1.76993 D84 -0.49556 0.00017 0.00000 0.00424 0.00426 -0.49130 D85 -0.52963 0.00012 0.00000 -0.00173 -0.00185 -0.53148 D86 -2.19550 -0.00050 0.00000 -0.01655 -0.01666 -2.21216 D87 1.32403 0.00064 0.00000 0.00765 0.00760 1.33163 D88 -1.86539 -0.00019 0.00000 0.00313 0.00326 -1.86212 D89 -1.89946 -0.00024 0.00000 -0.00284 -0.00285 -1.90231 D90 2.71786 -0.00086 0.00000 -0.01766 -0.01766 2.70020 D91 -0.04580 0.00028 0.00000 0.00654 0.00660 -0.03919 D92 1.65113 0.00027 0.00000 0.02304 0.02306 1.67419 D93 1.61706 0.00022 0.00000 0.01707 0.01695 1.63401 D94 -0.04880 -0.00040 0.00000 0.00225 0.00213 -0.04667 D95 -2.81246 0.00074 0.00000 0.02645 0.02640 -2.78606 D96 -0.60163 -0.00031 0.00000 -0.00539 -0.00523 -0.60686 D97 -0.90027 0.00062 0.00000 0.01234 0.01234 -0.88793 D98 1.33825 0.00140 0.00000 0.03575 0.03581 1.37406 D99 -2.16287 0.00043 0.00000 0.01347 0.01350 -2.14937 Item Value Threshold Converged? Maximum Force 0.003660 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.097751 0.001800 NO RMS Displacement 0.016079 0.001200 NO Predicted change in Energy=-2.779628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329656 1.896193 0.280573 2 1 0 -0.770343 1.851120 0.270010 3 6 0 0.954839 3.143465 0.360098 4 1 0 0.341520 4.056272 0.401333 5 6 0 1.066371 0.754558 0.005977 6 1 0 2.114976 0.641963 0.314733 7 1 0 0.550490 -0.189612 -0.224762 8 6 0 2.327375 3.253229 0.214227 9 1 0 2.995587 2.416313 0.462856 10 1 0 2.807355 4.243184 0.184869 11 6 0 1.727109 1.487803 -1.880249 12 1 0 2.289292 0.557391 -2.035125 13 1 0 0.667996 1.483698 -2.171712 14 6 0 2.394470 2.691712 -1.787292 15 1 0 1.878176 3.627317 -2.046377 16 1 0 3.492173 2.730392 -1.829821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100972 0.000000 3 C 1.397449 2.157434 0.000000 4 H 2.163485 2.473091 1.100490 0.000000 5 C 1.386176 2.155384 2.417585 3.403386 0.000000 6 H 2.182115 3.128758 2.757805 3.848396 1.098900 7 H 2.157479 2.480723 3.408073 4.296882 1.100378 8 C 2.415954 3.400717 1.384623 2.150234 2.806574 9 H 2.722304 3.812986 2.168862 3.120468 2.586899 10 H 3.414165 4.304549 2.161459 2.482365 3.903017 11 C 2.605535 3.315551 2.890808 3.704391 2.128866 12 H 3.315874 4.043358 3.769036 4.687463 2.387573 13 H 2.509647 2.857590 3.040915 3.653120 2.330810 14 C 3.028593 3.867185 2.624481 3.296469 2.955034 15 H 3.287765 3.941468 2.622553 2.921746 3.622696 16 H 3.892450 4.832333 3.377045 4.081987 3.627477 6 7 8 9 10 6 H 0.000000 7 H 1.852078 0.000000 8 C 2.621817 3.899127 0.000000 9 H 1.986387 3.638979 1.099433 0.000000 10 H 3.669475 4.991084 1.100569 1.857462 0.000000 11 C 2.384079 2.634159 2.804261 2.821579 3.608847 12 H 2.357832 2.618943 3.511207 3.192860 4.333801 13 H 2.997445 2.569900 3.402570 3.637087 4.212493 14 C 2.949254 3.760823 2.079875 2.345283 2.543022 15 H 3.813562 4.432830 2.334963 3.001898 2.494219 16 H 3.295044 4.444788 2.410030 2.366772 2.610841 11 12 13 14 15 11 C 0.000000 12 H 1.098044 0.000000 13 H 1.098494 1.872245 0.000000 14 C 1.379641 2.151234 2.141912 0.000000 15 H 2.151265 3.097352 2.464822 1.099564 0.000000 16 H 2.159172 2.492189 3.105980 1.099207 1.859128 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 -1.396884 0.205316 -0.313730 2 1 0 -2.155245 0.143366 -1.109464 3 6 0 -0.495045 1.272792 -0.320378 4 1 0 -0.550784 2.025318 -1.121426 5 6 0 -1.213447 -0.867219 0.545050 6 1 0 -0.735976 -0.758902 1.528853 7 1 0 -1.822328 -1.776075 0.426406 8 6 0 0.569556 1.300124 0.564529 9 1 0 0.519953 0.780048 1.531902 10 1 0 1.330031 2.092844 0.497250 11 6 0 0.679521 -1.368467 -0.290110 12 1 0 0.761605 -2.202805 0.419005 13 1 0 0.135307 -1.561312 -1.224632 14 6 0 1.583582 -0.327482 -0.240786 15 1 0 1.784082 0.269026 -1.142462 16 1 0 2.369662 -0.301893 0.527120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4007942 3.9680854 2.5595273 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0208648298 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114978350330 A.U. after 14 cycles Convg = 0.5952D-08 -V/T = 1.0054 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 0.002203050 -0.004365882 0.002319620 2 1 0.000011307 0.000106039 0.000140688 3 6 0.002600253 0.001752427 0.008348650 4 1 -0.000981637 -0.000631004 0.000848079 5 6 -0.005037135 0.004754533 0.001795204 6 1 -0.000401279 -0.000687030 0.001261701 7 1 0.000780895 0.001371024 -0.000448809 8 6 -0.001891792 0.003104977 -0.001775025 9 1 0.001853685 0.001310351 0.003248659 10 1 -0.000796179 -0.001154274 0.000278998 11 6 0.000454671 -0.005122905 -0.007005981 12 1 -0.000473019 -0.001089290 -0.000917067 13 1 0.000171323 -0.001553472 -0.006091013 14 6 0.000658839 0.002052558 0.002280527 15 1 0.000573851 0.000550247 -0.003812292 16 1 0.000273167 -0.000398300 -0.000471938 ------------------------------------------------------------------- Cartesian Forces: Max 0.008348650 RMS 0.002676971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003899901 RMS 0.000650050 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06225 0.00041 0.00246 0.00414 0.00489 Eigenvalues --- 0.00611 0.00721 0.00796 0.00840 0.00894 Eigenvalues --- 0.01060 0.01284 0.01465 0.01637 0.01679 Eigenvalues --- 0.01759 0.01974 0.02106 0.02249 0.02367 Eigenvalues --- 0.02627 0.03399 0.03583 0.04343 0.04902 Eigenvalues --- 0.05191 0.05757 0.08942 0.15586 0.18647 Eigenvalues --- 0.21892 0.25488 0.27587 0.28353 0.29850 Eigenvalues --- 0.32577 0.34243 0.39975 0.41281 0.52278 Eigenvalues --- 0.53609 0.67046 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R3 R21 1 0.32633 0.30564 -0.24269 -0.20403 0.19689 R24 D10 R23 D90 R20 1 0.18499 -0.16790 0.14713 0.14460 0.13961 RFO step: Lambda0=2.933428851D-06 Lambda=-5.12946208D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.01606079 RMS(Int)= 0.00028322 Iteration 2 RMS(Cart)= 0.00020599 RMS(Int)= 0.00016896 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08054 -0.00002 0.00000 0.00150 0.00150 2.08203 R2 2.64080 0.00072 0.00000 0.00132 0.00124 2.64204 R3 2.61949 -0.00390 0.00000 -0.02912 -0.02907 2.59042 R4 4.92375 0.00051 0.00000 0.05080 0.05083 4.97457 R5 4.74254 0.00212 0.00000 0.13001 0.12976 4.87230 R6 2.07962 0.00006 0.00000 0.00113 0.00113 2.08075 R7 2.61656 -0.00087 0.00000 -0.00923 -0.00950 2.60706 R8 5.46284 0.00204 0.00000 0.09483 0.09480 5.55763 R9 5.74650 0.00303 0.00000 0.16293 0.16284 5.90933 R10 4.95591 0.00178 0.00000 0.07052 0.07035 5.02626 R11 2.07662 0.00045 0.00000 0.00134 0.00125 2.07787 R12 2.07941 -0.00145 0.00000 -0.00095 -0.00095 2.07846 R13 4.02297 0.00013 0.00000 0.00415 0.00418 4.02715 R14 4.51186 0.00134 0.00000 0.02583 0.02601 4.53787 R15 4.40459 0.00064 0.00000 0.04723 0.04768 4.45227 R16 4.50526 0.00040 0.00000 0.01059 0.01054 4.51580 R17 2.07763 0.00026 0.00000 0.00041 0.00036 2.07799 R18 2.07977 -0.00112 0.00000 -0.00069 -0.00069 2.07909 R19 3.93039 0.00051 0.00000 0.02438 0.02433 3.95473 R20 4.41244 0.00086 0.00000 0.04288 0.04308 4.45553 R21 4.55430 0.00041 0.00000 -0.00838 -0.00852 4.54577 R22 5.33201 0.00231 0.00000 0.08312 0.08315 5.41516 R23 4.43194 0.00066 0.00000 0.00445 0.00447 4.43641 R24 4.80561 -0.00022 0.00000 0.03376 0.03378 4.83940 R25 2.07500 -0.00005 0.00000 -0.00135 -0.00146 2.07354 R26 2.07585 0.00013 0.00000 0.00123 0.00143 2.07728 R27 2.60714 0.00244 0.00000 0.02891 0.02904 2.63619 R28 2.07787 0.00028 0.00000 -0.00139 -0.00155 2.07632 R29 2.07720 -0.00003 0.00000 0.00113 0.00131 2.07851 A1 2.07609 -0.00030 0.00000 -0.00837 -0.00839 2.06770 A2 2.08908 -0.00019 0.00000 0.00212 0.00222 2.09129 A3 2.11940 -0.00019 0.00000 -0.00112 -0.00099 2.11841 A4 1.68967 -0.00012 0.00000 0.00508 0.00537 1.69504 A5 2.10434 0.00048 0.00000 0.00665 0.00653 2.11087 A6 2.08647 0.00027 0.00000 -0.00887 -0.00864 2.07784 A7 2.10392 0.00001 0.00000 0.00679 0.00655 2.11047 A8 1.84415 -0.00019 0.00000 -0.02372 -0.02374 1.82041 A9 2.08362 -0.00031 0.00000 0.00121 0.00115 2.08478 A10 2.28231 0.00011 0.00000 0.01428 0.01425 2.29656 A11 2.01679 0.00008 0.00000 0.01421 0.01453 2.03131 A12 1.64844 0.00009 0.00000 0.02602 0.02594 1.67438 A13 1.26500 0.00029 0.00000 0.00145 0.00137 1.26637 A14 1.61988 0.00004 0.00000 -0.01089 -0.01092 1.60896 A15 0.79606 0.00019 0.00000 -0.00995 -0.00990 0.78617 A16 0.88915 0.00000 0.00000 -0.01842 -0.01811 0.87104 A17 2.13634 0.00023 0.00000 -0.00350 -0.00357 2.13277 A18 2.09329 -0.00012 0.00000 0.00383 0.00385 2.09714 A19 2.10550 0.00108 0.00000 0.02676 0.02698 2.13247 A20 2.00244 -0.00032 0.00000 -0.00444 -0.00456 1.99788 A21 1.31085 -0.00005 0.00000 -0.00291 -0.00292 1.30793 A22 2.04616 -0.00002 0.00000 -0.00261 -0.00291 2.04325 A23 1.82891 -0.00070 0.00000 -0.02374 -0.02394 1.80497 A24 1.56081 -0.00054 0.00000 -0.01525 -0.01530 1.54551 A25 1.56317 -0.00072 0.00000 -0.02797 -0.02802 1.53515 A26 0.81572 -0.00022 0.00000 -0.00910 -0.00911 0.80661 A27 2.11566 -0.00036 0.00000 0.00832 0.00828 2.12394 A28 2.10183 0.00010 0.00000 -0.00514 -0.00516 2.09667 A29 1.68299 0.00044 0.00000 0.00977 0.00961 1.69260 A30 2.15466 0.00037 0.00000 0.01102 0.01078 2.16544 A31 2.01052 0.00008 0.00000 -0.00582 -0.00576 2.00475 A32 2.04634 0.00000 0.00000 -0.01648 -0.01654 2.02980 A33 1.30043 0.00004 0.00000 -0.01825 -0.01816 1.28226 A34 1.48466 -0.00009 0.00000 0.00489 0.00500 1.48965 A35 1.53252 0.00009 0.00000 0.01158 0.01166 1.54418 A36 0.80460 -0.00010 0.00000 -0.00259 -0.00266 0.80195 A37 1.35868 0.00010 0.00000 0.00433 0.00427 1.36295 A38 0.90119 -0.00078 0.00000 -0.01400 -0.01395 0.88724 A39 1.04818 -0.00049 0.00000 -0.00847 -0.00852 1.03966 A40 2.12279 -0.00037 0.00000 -0.00220 -0.00226 2.12052 A41 1.63763 -0.00048 0.00000 -0.02774 -0.02769 1.60994 A42 0.96148 -0.00090 0.00000 -0.02075 -0.02081 0.94067 A43 1.08506 -0.00070 0.00000 -0.01905 -0.01901 1.06605 A44 0.77854 -0.00052 0.00000 -0.01330 -0.01314 0.76540 A45 2.39114 -0.00029 0.00000 -0.01664 -0.01658 2.37456 A46 1.13429 -0.00044 0.00000 -0.01918 -0.01917 1.11513 A47 1.06683 -0.00031 0.00000 0.00083 0.00042 1.06725 A48 1.97251 -0.00097 0.00000 -0.03042 -0.03065 1.94185 A49 0.76563 -0.00012 0.00000 0.00563 0.00536 0.77099 A50 1.31392 0.00041 0.00000 0.00407 0.00416 1.31808 A51 1.98211 0.00029 0.00000 0.02052 0.02054 2.00266 A52 1.74047 -0.00055 0.00000 -0.01893 -0.01910 1.72137 A53 1.73736 0.00032 0.00000 -0.00068 -0.00077 1.73659 A54 2.28499 0.00013 0.00000 0.02907 0.02881 2.31381 A55 2.04097 -0.00016 0.00000 -0.00803 -0.00813 2.03284 A56 2.09584 0.00037 0.00000 0.00343 0.00313 2.09897 A57 2.08004 -0.00020 0.00000 0.00264 0.00306 2.08310 A58 0.89789 -0.00098 0.00000 -0.03023 -0.02996 0.86793 A59 1.85962 0.00012 0.00000 0.02367 0.02359 1.88321 A60 0.77555 -0.00017 0.00000 -0.00560 -0.00560 0.76995 A61 2.03346 0.00012 0.00000 0.00960 0.00962 2.04308 A62 1.35441 -0.00004 0.00000 -0.02431 -0.02427 1.33014 A63 2.29584 -0.00012 0.00000 0.01910 0.01900 2.31485 A64 1.30762 0.00017 0.00000 0.00852 0.00874 1.31636 A65 1.41658 0.00016 0.00000 -0.00833 -0.00837 1.40821 A66 2.09382 -0.00003 0.00000 -0.00508 -0.00553 2.08829 A67 2.10733 0.00004 0.00000 -0.00337 -0.00315 2.10417 A68 2.01512 -0.00011 0.00000 0.00114 0.00116 2.01627 A69 1.36139 -0.00044 0.00000 -0.01419 -0.01439 1.34700 D1 -0.00972 -0.00012 0.00000 0.00476 0.00481 -0.00491 D2 -3.00534 0.00013 0.00000 0.01157 0.01192 -2.99342 D3 -1.83477 -0.00023 0.00000 -0.00774 -0.00776 -1.84253 D4 2.95435 -0.00022 0.00000 0.00749 0.00730 2.96165 D5 -0.04127 0.00004 0.00000 0.01431 0.01441 -0.02686 D6 1.12930 -0.00033 0.00000 -0.00500 -0.00527 1.12403 D7 -2.78167 0.00065 0.00000 0.01476 0.01485 -2.76682 D8 0.00399 -0.00014 0.00000 0.00010 -0.00013 0.00387 D9 1.90863 -0.00012 0.00000 0.00341 0.00349 1.91211 D10 0.53876 0.00076 0.00000 0.01306 0.01339 0.55215 D11 -2.95877 -0.00003 0.00000 -0.00160 -0.00159 -2.96035 D12 -1.05413 -0.00001 0.00000 0.00171 0.00203 -1.05211 D13 -2.37211 -0.00011 0.00000 -0.00305 -0.00299 -2.37510 D14 2.99022 -0.00032 0.00000 -0.01667 -0.01648 2.97374 D15 -1.85258 0.00002 0.00000 -0.02203 -0.02195 -1.87454 D16 2.17668 0.00016 0.00000 -0.00171 -0.00183 2.17485 D17 -0.46576 -0.00069 0.00000 -0.02996 -0.03024 -0.49600 D18 3.04338 -0.00012 0.00000 -0.02027 -0.02061 3.02277 D19 1.16454 -0.00042 0.00000 -0.03378 -0.03402 1.13052 D20 1.13115 -0.00065 0.00000 -0.04212 -0.04248 1.08866 D21 2.82157 -0.00049 0.00000 -0.02231 -0.02229 2.79928 D22 0.04753 0.00009 0.00000 -0.01262 -0.01267 0.03486 D23 -1.83132 -0.00022 0.00000 -0.02613 -0.02607 -1.85739 D24 -1.86471 -0.00044 0.00000 -0.03447 -0.03454 -1.89924 D25 -1.23719 -0.00024 0.00000 -0.00520 -0.00523 -1.24241 D26 2.27195 0.00034 0.00000 0.00449 0.00440 2.27635 D27 0.39311 0.00003 0.00000 -0.00902 -0.00900 0.38410 D28 0.35972 -0.00020 0.00000 -0.01736 -0.01747 0.34225 D29 -1.34011 -0.00049 0.00000 -0.01206 -0.01170 -1.35181 D30 2.16903 0.00008 0.00000 -0.00237 -0.00208 2.16695 D31 0.29018 -0.00022 0.00000 -0.01588 -0.01548 0.27470 D32 0.25679 -0.00045 0.00000 -0.02422 -0.02395 0.23284 D33 -2.38873 0.00075 0.00000 0.02890 0.02906 -2.35967 D34 -2.93336 0.00045 0.00000 0.02366 0.02370 -2.90966 D35 2.45506 0.00009 0.00000 0.00074 0.00079 2.45584 D36 -3.09201 0.00044 0.00000 0.00737 0.00751 -3.08450 D37 1.30441 0.00029 0.00000 0.01869 0.01851 1.32293 D38 1.90433 0.00092 0.00000 0.02558 0.02574 1.93007 D39 1.35970 0.00063 0.00000 0.02034 0.02038 1.38008 D40 0.46493 0.00026 0.00000 -0.00258 -0.00254 0.46240 D41 1.20105 0.00062 0.00000 0.00405 0.00419 1.20524 D42 -0.68571 0.00047 0.00000 0.01537 0.01519 -0.67052 D43 3.09996 0.00035 0.00000 0.01498 0.01510 3.11507 D44 2.55533 0.00005 0.00000 0.00975 0.00975 2.56508 D45 1.66057 -0.00032 0.00000 -0.01318 -0.01317 1.64740 D46 2.39668 0.00004 0.00000 -0.00654 -0.00644 2.39024 D47 0.50992 -0.00011 0.00000 0.00478 0.00456 0.51448 D48 -2.55754 0.00064 0.00000 0.02647 0.02645 -2.53109 D49 1.55080 0.00095 0.00000 0.02621 0.02623 1.57702 D50 2.43575 0.00057 0.00000 0.01538 0.01559 2.45134 D51 -1.03621 0.00014 0.00000 -0.01373 -0.01362 -1.04983 D52 3.11109 -0.00014 0.00000 -0.00772 -0.00750 3.10358 D53 -0.60335 -0.00034 0.00000 -0.00990 -0.00970 -0.61306 D54 -1.08458 -0.00012 0.00000 -0.00496 -0.00461 -1.08919 D55 2.58878 0.00029 0.00000 0.00859 0.00848 2.59726 D56 -2.77536 -0.00006 0.00000 -0.00480 -0.00496 -2.78032 D57 3.13089 -0.00053 0.00000 -0.01457 -0.01439 3.11650 D58 -1.59557 -0.00077 0.00000 -0.02113 -0.02104 -1.61661 D59 2.63135 0.00002 0.00000 0.00085 0.00074 2.63209 D60 -2.08758 -0.00004 0.00000 0.00624 0.00642 -2.08116 D61 1.23547 0.00026 0.00000 0.00889 0.00888 1.24434 D62 -2.25561 -0.00027 0.00000 -0.00039 -0.00035 -2.25597 D63 -0.54909 -0.00034 0.00000 -0.00666 -0.00634 -0.55543 D64 -0.85998 -0.00018 0.00000 0.00560 0.00586 -0.85412 D65 -0.92476 0.00047 0.00000 0.01060 0.01065 -0.91411 D66 -1.12816 -0.00023 0.00000 0.01841 0.01844 -1.10972 D67 -0.58334 -0.00009 0.00000 0.00617 0.00614 -0.57720 D68 -1.77340 0.00084 0.00000 0.03420 0.03432 -1.73908 D69 -2.24965 0.00046 0.00000 0.03205 0.03198 -2.21767 D70 3.04111 0.00031 0.00000 0.01931 0.01931 3.06042 D71 -0.81758 0.00068 0.00000 0.04000 0.04047 -0.77711 D72 0.41119 -0.00054 0.00000 -0.00658 -0.00630 0.40489 D73 0.37100 -0.00065 0.00000 -0.01309 -0.01287 0.35813 D74 -1.30967 -0.00079 0.00000 -0.03395 -0.03372 -1.34339 D75 2.23412 -0.00046 0.00000 -0.01322 -0.01301 2.22111 D76 0.43275 -0.00042 0.00000 -0.00972 -0.00954 0.42320 D77 0.39256 -0.00053 0.00000 -0.01622 -0.01611 0.37645 D78 -1.28811 -0.00067 0.00000 -0.03708 -0.03696 -1.32507 D79 2.25568 -0.00034 0.00000 -0.01635 -0.01625 2.23943 D80 -0.05300 0.00052 0.00000 0.01351 0.01338 -0.03963 D81 -0.09319 0.00041 0.00000 0.00700 0.00681 -0.08638 D82 -1.77387 0.00028 0.00000 -0.01386 -0.01404 -1.78790 D83 1.76993 0.00060 0.00000 0.00687 0.00667 1.77660 D84 -0.49130 0.00031 0.00000 0.01128 0.01123 -0.48006 D85 -0.53148 0.00020 0.00000 0.00477 0.00467 -0.52682 D86 -2.21216 0.00006 0.00000 -0.01609 -0.01618 -2.22834 D87 1.33163 0.00039 0.00000 0.00464 0.00453 1.33616 D88 -1.86212 0.00012 0.00000 0.01690 0.01698 -1.84514 D89 -1.90231 0.00001 0.00000 0.01039 0.01041 -1.89190 D90 2.70020 -0.00013 0.00000 -0.01047 -0.01043 2.68977 D91 -0.03919 0.00020 0.00000 0.01026 0.01028 -0.02892 D92 1.67419 0.00012 0.00000 0.02426 0.02431 1.69850 D93 1.63401 0.00001 0.00000 0.01775 0.01774 1.65174 D94 -0.04667 -0.00012 0.00000 -0.00311 -0.00311 -0.04978 D95 -2.78606 0.00021 0.00000 0.01762 0.01760 -2.76846 D96 -0.60686 0.00015 0.00000 -0.00500 -0.00519 -0.61205 D97 -0.88793 0.00053 0.00000 0.01398 0.01388 -0.87405 D98 1.37406 0.00048 0.00000 0.03999 0.03978 1.41384 D99 -2.14937 0.00020 0.00000 0.01940 0.01921 -2.13016 Item Value Threshold Converged? Maximum Force 0.003900 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.102245 0.001800 NO RMS Displacement 0.016108 0.001200 NO Predicted change in Energy=-2.161039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336144 1.898328 0.289942 2 1 0 -0.765036 1.862646 0.286390 3 6 0 0.962286 3.144647 0.386571 4 1 0 0.341127 4.051485 0.451359 5 6 0 1.055757 0.768738 -0.002045 6 1 0 2.101956 0.642998 0.312107 7 1 0 0.536401 -0.170386 -0.242954 8 6 0 2.326502 3.267305 0.221780 9 1 0 3.014045 2.444167 0.464473 10 1 0 2.791419 4.263909 0.188864 11 6 0 1.728623 1.462946 -1.901208 12 1 0 2.296820 0.535249 -2.044512 13 1 0 0.678483 1.449494 -2.225817 14 6 0 2.393446 2.684011 -1.786924 15 1 0 1.876846 3.612457 -2.066827 16 1 0 3.492224 2.727007 -1.811861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101764 0.000000 3 C 1.398106 2.153416 0.000000 4 H 2.159205 2.458013 1.101087 0.000000 5 C 1.370793 2.143623 2.409295 3.390089 0.000000 6 H 2.166665 3.115742 2.750026 3.838971 1.099561 7 H 2.145614 2.471268 3.401047 4.283037 1.099874 8 C 2.416664 3.396299 1.379596 2.146942 2.812068 9 H 2.738532 3.827706 2.169437 3.118996 2.619082 10 H 3.410948 4.292313 2.153501 2.473451 3.907069 11 C 2.632431 3.341209 2.940973 3.763011 2.131078 12 H 3.339447 4.070632 3.807900 4.734768 2.401338 13 H 2.578312 2.926709 3.127085 3.748525 2.356041 14 C 3.027071 3.866430 2.642818 3.330452 2.939979 15 H 3.296416 3.947025 2.659780 2.982020 3.608913 16 H 3.881382 4.824317 3.377590 4.099491 3.612011 6 7 8 9 10 6 H 0.000000 7 H 1.849499 0.000000 8 C 2.635444 3.903608 0.000000 9 H 2.024681 3.670839 1.099623 0.000000 10 H 3.688028 4.993451 1.100205 1.853911 0.000000 11 C 2.389656 2.615143 2.849605 2.865581 3.652853 12 H 2.367115 2.615838 3.549801 3.233170 4.374415 13 H 3.019565 2.564361 3.465709 3.698904 4.268035 14 C 2.942216 3.738990 2.092751 2.347649 2.560898 15 H 3.811521 4.408312 2.357763 3.010915 2.519718 16 H 3.284384 4.426426 2.405520 2.343149 2.618415 11 12 13 14 15 11 C 0.000000 12 H 1.097272 0.000000 13 H 1.099248 1.867546 0.000000 14 C 1.395009 2.166302 2.158184 0.000000 15 H 2.160972 3.105815 2.477854 1.098742 0.000000 16 H 2.171663 2.507373 3.117778 1.099902 1.859698 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 -1.412517 -0.009482 -0.305225 2 1 0 -2.155466 -0.185523 -1.099530 3 6 0 -0.697267 1.191768 -0.315995 4 1 0 -0.891727 1.922678 -1.116212 5 6 0 -1.061654 -1.031193 0.538620 6 1 0 -0.615297 -0.847971 1.526663 7 1 0 -1.517170 -2.025464 0.421773 8 6 0 0.361953 1.393891 0.544519 9 1 0 0.414463 0.895278 1.523192 10 1 0 0.985513 2.295450 0.450622 11 6 0 0.891160 -1.283038 -0.276600 12 1 0 1.097982 -2.077519 0.451432 13 1 0 0.408736 -1.591650 -1.214882 14 6 0 1.612765 -0.089756 -0.238977 15 1 0 1.730562 0.503371 -1.156342 16 1 0 2.375762 0.078212 0.535235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3639008 3.9592027 2.5277027 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7661962360 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113513470769 A.U. after 15 cycles Convg = 0.2235D-08 -V/T = 1.0053 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 -0.007146658 0.008264717 0.004417768 2 1 -0.000365328 0.000237529 0.000085177 3 6 -0.001074937 0.002659612 0.006763952 4 1 -0.000746730 -0.000368538 0.000567903 5 6 0.004153896 -0.009956843 -0.001742704 6 1 0.000389949 -0.000500583 0.000293575 7 1 0.000419333 0.000293007 -0.000416534 8 6 0.002010939 0.002797565 -0.001536541 9 1 0.001030836 0.000499927 0.002525320 10 1 -0.000268361 -0.000746528 -0.000214207 11 6 0.007694924 0.012044697 -0.002584630 12 1 0.000235286 -0.000502178 -0.000095416 13 1 0.001130877 -0.000584045 -0.003910731 14 6 -0.006933491 -0.013531742 -0.001462564 15 1 0.000213896 0.000308815 -0.002318963 16 1 -0.000744431 -0.000915413 -0.000371405 ------------------------------------------------------------------- Cartesian Forces: Max 0.013531742 RMS 0.004096766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009070021 RMS 0.001154875 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06213 -0.00630 0.00103 0.00299 0.00459 Eigenvalues --- 0.00597 0.00722 0.00800 0.00842 0.00899 Eigenvalues --- 0.01073 0.01260 0.01459 0.01656 0.01668 Eigenvalues --- 0.01798 0.01996 0.02104 0.02308 0.02358 Eigenvalues --- 0.02610 0.03384 0.03566 0.04302 0.04888 Eigenvalues --- 0.05154 0.05718 0.08866 0.17359 0.19457 Eigenvalues --- 0.22016 0.25308 0.27515 0.28330 0.29735 Eigenvalues --- 0.32580 0.34160 0.39976 0.41279 0.52148 Eigenvalues --- 0.53567 0.67048 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R3 R21 1 0.32536 0.31134 -0.24371 -0.20521 0.19535 R24 D10 R23 R20 D90 1 0.19070 -0.16432 0.14927 0.14721 0.14295 RFO step: Lambda0=4.304733966D-05 Lambda=-1.07848858D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.01720460 RMS(Int)= 0.00027828 Iteration 2 RMS(Cart)= 0.00018995 RMS(Int)= 0.00015660 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08203 0.00036 0.00000 -0.00143 -0.00143 2.08060 R2 2.64204 0.00008 0.00000 -0.00031 -0.00004 2.64200 R3 2.59042 0.00789 0.00000 0.05192 0.05212 2.64254 R4 4.97457 0.00327 0.00000 0.06198 0.06213 5.03671 R5 4.87230 0.00211 0.00000 0.13480 0.13518 5.00748 R6 2.08075 0.00015 0.00000 0.00096 0.00096 2.08171 R7 2.60706 0.00193 0.00000 0.00884 0.00887 2.61593 R8 5.55763 0.00120 0.00000 0.08964 0.08936 5.64699 R9 5.90933 0.00091 0.00000 0.16019 0.15999 6.06932 R10 5.02626 0.00054 0.00000 0.08496 0.08513 5.11138 R11 2.07787 -0.00003 0.00000 -0.00059 -0.00060 2.07727 R12 2.07846 -0.00036 0.00000 -0.00132 -0.00132 2.07714 R13 4.02715 0.00070 0.00000 -0.01989 -0.02026 4.00690 R14 4.53787 -0.00060 0.00000 -0.01734 -0.01731 4.52057 R15 4.45227 0.00033 0.00000 0.03228 0.03199 4.48426 R16 4.51580 0.00069 0.00000 -0.00505 -0.00495 4.51085 R17 2.07799 0.00037 0.00000 0.00026 0.00021 2.07819 R18 2.07909 -0.00179 0.00000 -0.00047 -0.00047 2.07862 R19 3.95473 0.00149 0.00000 0.03291 0.03309 3.98782 R20 4.45553 0.00043 0.00000 0.04093 0.04096 4.49649 R21 4.54577 0.00006 0.00000 -0.00325 -0.00333 4.54244 R22 5.41516 -0.00077 0.00000 0.04468 0.04437 5.45953 R23 4.43641 0.00098 0.00000 0.01502 0.01547 4.45188 R24 4.83940 0.00150 0.00000 0.03788 0.03780 4.87720 R25 2.07354 0.00095 0.00000 0.00549 0.00555 2.07909 R26 2.07728 -0.00036 0.00000 0.00057 0.00084 2.07812 R27 2.63619 -0.00907 0.00000 -0.04622 -0.04634 2.58985 R28 2.07632 0.00061 0.00000 0.00127 0.00095 2.07727 R29 2.07851 -0.00043 0.00000 0.00038 0.00047 2.07898 A1 2.06770 0.00040 0.00000 0.00548 0.00550 2.07320 A2 2.09129 0.00040 0.00000 -0.00148 -0.00144 2.08985 A3 2.11841 0.00047 0.00000 0.00154 0.00136 2.11977 A4 1.69504 0.00077 0.00000 0.00919 0.00909 1.70413 A5 2.11087 -0.00089 0.00000 -0.00487 -0.00492 2.10594 A6 2.07784 -0.00093 0.00000 -0.00889 -0.00864 2.06919 A7 2.11047 -0.00011 0.00000 0.00203 0.00153 2.11200 A8 1.82041 -0.00116 0.00000 -0.03312 -0.03279 1.78762 A9 2.08478 0.00093 0.00000 0.00461 0.00474 2.08952 A10 2.29656 -0.00014 0.00000 0.01806 0.01802 2.31459 A11 2.03131 0.00005 0.00000 0.02094 0.02107 2.05239 A12 1.67438 0.00088 0.00000 0.03365 0.03351 1.70788 A13 1.26637 -0.00135 0.00000 -0.01545 -0.01543 1.25094 A14 1.60896 -0.00141 0.00000 -0.02739 -0.02731 1.58165 A15 0.78617 -0.00164 0.00000 -0.02227 -0.02202 0.76415 A16 0.87104 -0.00170 0.00000 -0.03022 -0.02981 0.84123 A17 2.13277 -0.00058 0.00000 -0.01267 -0.01261 2.12017 A18 2.09714 0.00050 0.00000 -0.00011 -0.00005 2.09709 A19 2.13247 -0.00065 0.00000 0.02621 0.02602 2.15849 A20 1.99788 0.00030 0.00000 0.00838 0.00824 2.00612 A21 1.30793 0.00008 0.00000 0.00117 0.00128 1.30921 A22 2.04325 -0.00007 0.00000 0.00244 0.00249 2.04574 A23 1.80497 0.00026 0.00000 -0.02000 -0.02005 1.78492 A24 1.54551 0.00002 0.00000 -0.01368 -0.01357 1.53194 A25 1.53515 0.00027 0.00000 -0.02852 -0.02843 1.50672 A26 0.80661 0.00007 0.00000 -0.00340 -0.00343 0.80318 A27 2.12394 0.00088 0.00000 0.00311 0.00288 2.12682 A28 2.09667 -0.00031 0.00000 -0.00153 -0.00141 2.09527 A29 1.69260 -0.00033 0.00000 0.01348 0.01342 1.70602 A30 2.16544 -0.00041 0.00000 0.01393 0.01377 2.17921 A31 2.00475 -0.00059 0.00000 -0.00570 -0.00567 1.99909 A32 2.02980 -0.00026 0.00000 -0.01364 -0.01355 2.01625 A33 1.28226 -0.00032 0.00000 -0.01226 -0.01212 1.27015 A34 1.48965 0.00052 0.00000 0.00377 0.00371 1.49336 A35 1.54418 0.00062 0.00000 0.00614 0.00609 1.55027 A36 0.80195 -0.00015 0.00000 -0.00420 -0.00423 0.79772 A37 1.36295 -0.00070 0.00000 -0.00002 -0.00003 1.36291 A38 0.88724 0.00106 0.00000 0.00044 0.00034 0.88758 A39 1.03966 0.00065 0.00000 -0.00349 -0.00356 1.03610 A40 2.12052 0.00060 0.00000 0.00193 0.00179 2.12232 A41 1.60994 0.00031 0.00000 -0.01431 -0.01446 1.59548 A42 0.94067 0.00121 0.00000 -0.00527 -0.00532 0.93535 A43 1.06605 0.00094 0.00000 -0.00715 -0.00712 1.05894 A44 0.76540 0.00056 0.00000 -0.00782 -0.00778 0.75762 A45 2.37456 0.00032 0.00000 -0.01335 -0.01328 2.36128 A46 1.11513 0.00041 0.00000 -0.00605 -0.00632 1.10881 A47 1.06725 0.00081 0.00000 0.00545 0.00528 1.07254 A48 1.94185 0.00129 0.00000 -0.00664 -0.00702 1.93484 A49 0.77099 0.00065 0.00000 0.00665 0.00658 0.77757 A50 1.31808 -0.00059 0.00000 -0.00488 -0.00479 1.31329 A51 2.00266 -0.00014 0.00000 0.02545 0.02537 2.02802 A52 1.72137 0.00088 0.00000 -0.00450 -0.00472 1.71665 A53 1.73659 -0.00020 0.00000 -0.00354 -0.00354 1.73305 A54 2.31381 0.00046 0.00000 0.03404 0.03399 2.34780 A55 2.03284 -0.00030 0.00000 -0.01315 -0.01328 2.01956 A56 2.09897 -0.00026 0.00000 -0.00211 -0.00212 2.09685 A57 2.08310 0.00039 0.00000 0.00738 0.00735 2.09045 A58 0.86793 0.00116 0.00000 -0.01648 -0.01638 0.85155 A59 1.88321 0.00168 0.00000 0.02460 0.02469 1.90790 A60 0.76995 -0.00066 0.00000 -0.00669 -0.00670 0.76326 A61 2.04308 -0.00074 0.00000 0.00267 0.00252 2.04560 A62 1.33014 -0.00065 0.00000 -0.02047 -0.02053 1.30961 A63 2.31485 0.00108 0.00000 0.02023 0.02037 2.33522 A64 1.31636 -0.00036 0.00000 0.00462 0.00463 1.32099 A65 1.40821 -0.00036 0.00000 -0.01295 -0.01300 1.39521 A66 2.08829 0.00037 0.00000 -0.00040 -0.00090 2.08738 A67 2.10417 -0.00011 0.00000 -0.00083 -0.00068 2.10349 A68 2.01627 -0.00052 0.00000 -0.00457 -0.00437 2.01190 A69 1.34700 0.00057 0.00000 -0.00818 -0.00822 1.33878 D1 -0.00491 0.00009 0.00000 0.00767 0.00776 0.00285 D2 -2.99342 0.00086 0.00000 0.02417 0.02425 -2.96917 D3 -1.84253 0.00016 0.00000 -0.00822 -0.00838 -1.85091 D4 2.96165 -0.00047 0.00000 0.00189 0.00212 2.96377 D5 -0.02686 0.00030 0.00000 0.01839 0.01861 -0.00825 D6 1.12403 -0.00040 0.00000 -0.01400 -0.01402 1.11001 D7 -2.76682 -0.00043 0.00000 0.01488 0.01477 -2.75204 D8 0.00387 0.00034 0.00000 0.00246 0.00261 0.00647 D9 1.91211 0.00027 0.00000 0.00448 0.00470 1.91681 D10 0.55215 0.00014 0.00000 0.02005 0.01979 0.57193 D11 -2.96035 0.00091 0.00000 0.00763 0.00762 -2.95273 D12 -1.05211 0.00084 0.00000 0.00966 0.00971 -1.04240 D13 -2.37510 0.00036 0.00000 0.00974 0.00966 -2.36544 D14 2.97374 0.00003 0.00000 -0.00084 -0.00088 2.97286 D15 -1.87454 -0.00019 0.00000 -0.00937 -0.00941 -1.88395 D16 2.17485 -0.00042 0.00000 0.00388 0.00395 2.17880 D17 -0.49600 -0.00119 0.00000 -0.04846 -0.04855 -0.54454 D18 3.02277 -0.00101 0.00000 -0.03433 -0.03438 2.98839 D19 1.13052 -0.00158 0.00000 -0.04862 -0.04853 1.08199 D20 1.08866 -0.00128 0.00000 -0.05428 -0.05446 1.03420 D21 2.79928 -0.00025 0.00000 -0.03072 -0.03071 2.76857 D22 0.03486 -0.00007 0.00000 -0.01659 -0.01655 0.01832 D23 -1.85739 -0.00064 0.00000 -0.03088 -0.03069 -1.88808 D24 -1.89924 -0.00035 0.00000 -0.03654 -0.03662 -1.93587 D25 -1.24241 -0.00101 0.00000 -0.01703 -0.01700 -1.25941 D26 2.27635 -0.00083 0.00000 -0.00290 -0.00284 2.27351 D27 0.38410 -0.00140 0.00000 -0.01719 -0.01699 0.36712 D28 0.34225 -0.00110 0.00000 -0.02285 -0.02292 0.31933 D29 -1.35181 -0.00079 0.00000 -0.02234 -0.02207 -1.37388 D30 2.16695 -0.00061 0.00000 -0.00821 -0.00791 2.15904 D31 0.27470 -0.00119 0.00000 -0.02250 -0.02205 0.25265 D32 0.23284 -0.00089 0.00000 -0.02816 -0.02798 0.20486 D33 -2.35967 -0.00036 0.00000 0.01483 0.01479 -2.34488 D34 -2.90966 0.00005 0.00000 0.01142 0.01141 -2.89825 D35 2.45584 -0.00012 0.00000 -0.00375 -0.00378 2.45206 D36 -3.08450 -0.00011 0.00000 0.00028 0.00026 -3.08423 D37 1.32293 -0.00005 0.00000 0.00649 0.00649 1.32942 D38 1.93007 -0.00047 0.00000 0.02053 0.02054 1.95061 D39 1.38008 -0.00006 0.00000 0.01712 0.01716 1.39724 D40 0.46240 -0.00023 0.00000 0.00194 0.00197 0.46437 D41 1.20524 -0.00022 0.00000 0.00597 0.00602 1.21126 D42 -0.67052 -0.00016 0.00000 0.01218 0.01224 -0.65828 D43 3.11507 0.00062 0.00000 0.01618 0.01620 3.13127 D44 2.56508 0.00103 0.00000 0.01277 0.01282 2.57790 D45 1.64740 0.00086 0.00000 -0.00240 -0.00237 1.64503 D46 2.39024 0.00088 0.00000 0.00163 0.00168 2.39192 D47 0.51448 0.00093 0.00000 0.00784 0.00790 0.52238 D48 -2.53109 -0.00040 0.00000 0.01182 0.01179 -2.51930 D49 1.57702 -0.00063 0.00000 0.01546 0.01551 1.59254 D50 2.45134 -0.00041 0.00000 0.00490 0.00525 2.45659 D51 -1.04983 -0.00006 0.00000 -0.01172 -0.01168 -1.06151 D52 3.10358 0.00095 0.00000 -0.00518 -0.00483 3.09875 D53 -0.61306 0.00142 0.00000 0.00378 0.00389 -0.60916 D54 -1.08919 0.00083 0.00000 0.00351 0.00364 -1.08555 D55 2.59726 -0.00020 0.00000 -0.00169 -0.00171 2.59554 D56 -2.78032 -0.00006 0.00000 -0.01345 -0.01343 -2.79375 D57 3.11650 0.00050 0.00000 -0.01280 -0.01286 3.10363 D58 -1.61661 0.00065 0.00000 -0.01112 -0.01121 -1.62783 D59 2.63209 0.00017 0.00000 -0.00545 -0.00554 2.62655 D60 -2.08116 -0.00005 0.00000 0.00305 0.00315 -2.07801 D61 1.24434 0.00125 0.00000 0.02607 0.02608 1.27042 D62 -2.25597 0.00111 0.00000 0.01335 0.01337 -2.24259 D63 -0.55543 0.00129 0.00000 0.00758 0.00770 -0.54773 D64 -0.85412 0.00189 0.00000 0.01629 0.01638 -0.83774 D65 -0.91411 -0.00042 0.00000 0.00750 0.00781 -0.90630 D66 -1.10972 0.00064 0.00000 0.01293 0.01281 -1.09691 D67 -0.57720 0.00011 0.00000 -0.00151 -0.00148 -0.57868 D68 -1.73908 -0.00083 0.00000 0.00985 0.00999 -1.72909 D69 -2.21767 -0.00025 0.00000 0.01025 0.01029 -2.20739 D70 3.06042 -0.00008 0.00000 0.00804 0.00804 3.06846 D71 -0.77711 -0.00034 0.00000 0.02331 0.02393 -0.75318 D72 0.40489 0.00061 0.00000 -0.00019 -0.00026 0.40462 D73 0.35813 0.00074 0.00000 -0.00245 -0.00262 0.35551 D74 -1.34339 0.00016 0.00000 -0.02315 -0.02326 -1.36665 D75 2.22111 0.00100 0.00000 -0.00639 -0.00646 2.21466 D76 0.42320 0.00031 0.00000 -0.00775 -0.00768 0.41552 D77 0.37645 0.00043 0.00000 -0.01000 -0.01004 0.36641 D78 -1.32507 -0.00014 0.00000 -0.03071 -0.03068 -1.35575 D79 2.23943 0.00069 0.00000 -0.01395 -0.01388 2.22555 D80 -0.03963 -0.00064 0.00000 0.00239 0.00244 -0.03719 D81 -0.08638 -0.00052 0.00000 0.00013 0.00008 -0.08630 D82 -1.78790 -0.00109 0.00000 -0.02058 -0.02056 -1.80846 D83 1.77660 -0.00026 0.00000 -0.00382 -0.00375 1.77285 D84 -0.48006 -0.00045 0.00000 0.00138 0.00142 -0.47864 D85 -0.52682 -0.00033 0.00000 -0.00087 -0.00093 -0.52775 D86 -2.22834 -0.00090 0.00000 -0.02158 -0.02157 -2.24991 D87 1.33616 -0.00007 0.00000 -0.00482 -0.00477 1.33139 D88 -1.84514 -0.00025 0.00000 0.00964 0.00969 -1.83546 D89 -1.89190 -0.00013 0.00000 0.00738 0.00733 -1.88457 D90 2.68977 -0.00070 0.00000 -0.01333 -0.01331 2.67646 D91 -0.02892 0.00013 0.00000 0.00343 0.00350 -0.02542 D92 1.69850 0.00029 0.00000 0.03475 0.03478 1.73328 D93 1.65174 0.00041 0.00000 0.03250 0.03243 1.68417 D94 -0.04978 -0.00017 0.00000 0.01179 0.01179 -0.03799 D95 -2.76846 0.00067 0.00000 0.02855 0.02859 -2.73987 D96 -0.61205 -0.00074 0.00000 -0.00410 -0.00408 -0.61613 D97 -0.87405 0.00022 0.00000 0.01096 0.01085 -0.86320 D98 1.41384 0.00134 0.00000 0.03682 0.03684 1.45068 D99 -2.13016 0.00063 0.00000 0.02169 0.02170 -2.10846 Item Value Threshold Converged? Maximum Force 0.009070 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.112418 0.001800 NO RMS Displacement 0.017243 0.001200 NO Predicted change in Energy=-2.997550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327138 1.915660 0.305866 2 1 0 -0.773295 1.880177 0.304420 3 6 0 0.960546 3.156624 0.421803 4 1 0 0.336539 4.060060 0.510848 5 6 0 1.058565 0.769414 -0.020596 6 1 0 2.100561 0.641298 0.305237 7 1 0 0.537321 -0.161877 -0.283626 8 6 0 2.325311 3.281678 0.226780 9 1 0 3.023531 2.467878 0.470978 10 1 0 2.785666 4.279498 0.178487 11 6 0 1.736419 1.455169 -1.909027 12 1 0 2.313845 0.528246 -2.042634 13 1 0 0.698713 1.427338 -2.271954 14 6 0 2.383126 2.657420 -1.788206 15 1 0 1.870840 3.582169 -2.089444 16 1 0 3.482220 2.704250 -1.799594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101006 0.000000 3 C 1.398084 2.156224 0.000000 4 H 2.154195 2.454838 1.101595 0.000000 5 C 1.398372 2.166827 2.429835 3.410587 0.000000 6 H 2.183810 3.129516 2.764070 3.852529 1.099244 7 H 2.169755 2.496698 3.418947 4.300727 1.099173 8 C 2.421767 3.401704 1.384289 2.154481 2.824414 9 H 2.757307 3.845650 2.175476 3.123549 2.643392 10 H 3.412962 4.294042 2.156643 2.481298 3.917040 11 C 2.665310 3.373224 2.988260 3.821114 2.120358 12 H 3.374519 4.106923 3.848797 4.785783 2.392181 13 H 2.649847 3.001595 3.211747 3.847907 2.372967 14 C 3.026952 3.866030 2.675272 3.382539 2.905766 15 H 3.301179 3.952064 2.704827 3.056793 3.584901 16 H 3.874194 4.818234 3.390883 4.131788 3.575267 6 7 8 9 10 6 H 0.000000 7 H 1.853529 0.000000 8 C 2.651089 3.913501 0.000000 9 H 2.053226 3.696793 1.099733 0.000000 10 H 3.704312 4.999441 1.099956 1.850431 0.000000 11 C 2.387037 2.587392 2.871341 2.889059 3.665442 12 H 2.360248 2.593533 3.568158 3.253317 4.384960 13 H 3.037260 2.550509 3.511135 3.743152 4.300564 14 C 2.920119 3.690419 2.110263 2.355835 2.580902 15 H 3.799472 4.365447 2.379440 3.020944 2.542968 16 H 3.255006 4.380099 2.403758 2.328469 2.622860 11 12 13 14 15 11 C 0.000000 12 H 1.100208 0.000000 13 H 1.099693 1.862688 0.000000 14 C 1.370487 2.145440 2.141112 0.000000 15 H 2.138866 3.086241 2.459774 1.099246 0.000000 16 H 2.149419 2.481765 3.098635 1.100150 1.857767 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 -1.332599 -0.500955 -0.302078 2 1 0 -1.968398 -0.934209 -1.089648 3 6 0 -1.105733 0.878599 -0.302986 4 1 0 -1.573772 1.488702 -1.091798 5 6 0 -0.600019 -1.343577 0.539799 6 1 0 -0.255992 -1.008942 1.528739 7 1 0 -0.653658 -2.434001 0.412211 8 6 0 -0.160071 1.446355 0.533455 9 1 0 0.076506 1.017155 1.517951 10 1 0 0.109109 2.506902 0.420824 11 6 0 1.304322 -0.887888 -0.273680 12 1 0 1.782478 -1.545945 0.467119 13 1 0 0.998773 -1.370246 -1.213518 14 6 0 1.536370 0.462526 -0.245893 15 1 0 1.449928 1.047454 -1.172569 16 1 0 2.181412 0.902765 0.528987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3509777 3.9193050 2.4996158 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4860876964 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112722668947 A.U. after 15 cycles Convg = 0.7721D-08 -V/T = 1.0053 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 0.010285422 -0.013967869 -0.002590207 2 1 0.000573318 -0.000486817 0.000235383 3 6 0.002264064 -0.001923294 0.002149198 4 1 0.000210361 -0.000155660 0.000452755 5 6 -0.010567632 0.015953583 0.003136161 6 1 -0.000306051 0.000012840 0.000453306 7 1 -0.000093710 0.001189654 0.000492981 8 6 -0.002835849 0.001583193 -0.000315687 9 1 0.000011774 -0.000013840 0.001709299 10 1 -0.000609156 -0.000602663 -0.000386807 11 6 -0.005550100 -0.013975706 -0.002607259 12 1 -0.000468244 -0.000614304 0.000207508 13 1 0.000022520 -0.000873026 -0.002361379 14 6 0.006451342 0.012294723 0.000151710 15 1 0.000400227 0.001537384 -0.000819537 16 1 0.000211716 0.000041801 0.000092575 ------------------------------------------------------------------- Cartesian Forces: Max 0.015953583 RMS 0.004895450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013173763 RMS 0.001485213 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06203 -0.01134 0.00104 0.00295 0.00462 Eigenvalues --- 0.00595 0.00721 0.00803 0.00844 0.00901 Eigenvalues --- 0.01084 0.01264 0.01461 0.01656 0.01665 Eigenvalues --- 0.01797 0.01994 0.02099 0.02307 0.02349 Eigenvalues --- 0.02592 0.03365 0.03553 0.04259 0.04861 Eigenvalues --- 0.05113 0.05672 0.08779 0.17753 0.21368 Eigenvalues --- 0.25075 0.26383 0.27454 0.28336 0.29626 Eigenvalues --- 0.32574 0.34132 0.40020 0.41286 0.52038 Eigenvalues --- 0.53560 0.67063 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R3 R21 1 0.32767 0.31087 -0.24806 -0.20173 0.19540 R24 D10 R23 R20 D90 1 0.18947 -0.16242 0.14882 0.14568 0.14296 RFO step: Lambda0=6.348483140D-06 Lambda=-1.35664152D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.01677673 RMS(Int)= 0.00034410 Iteration 2 RMS(Cart)= 0.00024759 RMS(Int)= 0.00020050 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08060 -0.00056 0.00000 0.00166 0.00166 2.08226 R2 2.64200 0.00067 0.00000 -0.00039 -0.00057 2.64142 R3 2.64254 -0.01317 0.00000 -0.05267 -0.05231 2.59023 R4 5.03671 -0.00290 0.00000 0.03817 0.03798 5.07468 R5 5.00748 -0.00009 0.00000 0.13679 0.13616 5.14365 R6 2.08171 -0.00021 0.00000 0.00014 0.00014 2.08185 R7 2.61593 -0.00249 0.00000 -0.00612 -0.00611 2.60982 R8 5.64699 0.00046 0.00000 0.08423 0.08416 5.73115 R9 6.06932 0.00166 0.00000 0.16447 0.16448 6.23380 R10 5.11138 0.00163 0.00000 0.09311 0.09283 5.20421 R11 2.07727 0.00083 0.00000 0.00251 0.00245 2.07971 R12 2.07714 -0.00108 0.00000 0.00005 0.00005 2.07719 R13 4.00690 -0.00041 0.00000 -0.01048 -0.01033 3.99657 R14 4.52057 0.00196 0.00000 0.00308 0.00330 4.52387 R15 4.48426 0.00036 0.00000 0.04849 0.04913 4.53339 R16 4.51085 -0.00063 0.00000 -0.00706 -0.00715 4.50370 R17 2.07819 0.00003 0.00000 -0.00059 -0.00082 2.07737 R18 2.07862 0.00043 0.00000 0.00184 0.00199 2.08061 R19 3.98782 -0.00060 0.00000 0.01962 0.01962 4.00744 R20 4.49649 0.00057 0.00000 0.03050 0.03056 4.52705 R21 4.54244 0.00030 0.00000 -0.00749 -0.00752 4.53492 R22 5.45953 0.00228 0.00000 0.06428 0.06446 5.52399 R23 4.45188 0.00011 0.00000 0.02523 0.02547 4.47735 R24 4.87720 -0.00164 0.00000 0.00283 0.00268 4.87988 R25 2.07909 -0.00109 0.00000 -0.00350 -0.00366 2.07544 R26 2.07812 0.00017 0.00000 0.00141 0.00175 2.07987 R27 2.58985 0.00940 0.00000 0.04036 0.04037 2.63021 R28 2.07727 0.00030 0.00000 -0.00035 -0.00051 2.07676 R29 2.07898 -0.00029 0.00000 -0.00113 -0.00105 2.07793 A1 2.07320 -0.00065 0.00000 -0.00595 -0.00601 2.06719 A2 2.08985 -0.00068 0.00000 -0.00318 -0.00292 2.08693 A3 2.11977 -0.00058 0.00000 0.00111 0.00110 2.12087 A4 1.70413 -0.00072 0.00000 0.00797 0.00818 1.71230 A5 2.10594 0.00138 0.00000 0.00942 0.00916 2.11511 A6 2.06919 0.00145 0.00000 0.00240 0.00260 2.07179 A7 2.11200 -0.00017 0.00000 -0.00015 -0.00061 2.11139 A8 1.78762 0.00088 0.00000 -0.01654 -0.01669 1.77093 A9 2.08952 -0.00121 0.00000 -0.00348 -0.00331 2.08621 A10 2.31459 0.00024 0.00000 0.02099 0.02102 2.33561 A11 2.05239 0.00011 0.00000 0.02230 0.02271 2.07510 A12 1.70788 -0.00075 0.00000 0.02670 0.02664 1.73453 A13 1.25094 0.00132 0.00000 -0.00537 -0.00549 1.24545 A14 1.58165 0.00109 0.00000 -0.01886 -0.01902 1.56263 A15 0.76415 0.00162 0.00000 -0.00408 -0.00404 0.76011 A16 0.84123 0.00147 0.00000 -0.01202 -0.01171 0.82952 A17 2.12017 0.00081 0.00000 0.00045 0.00038 2.12055 A18 2.09709 -0.00094 0.00000 -0.00495 -0.00515 2.09194 A19 2.15849 0.00213 0.00000 0.03614 0.03647 2.19496 A20 2.00612 -0.00044 0.00000 -0.00379 -0.00396 2.00216 A21 1.30921 -0.00050 0.00000 -0.01051 -0.01059 1.29862 A22 2.04574 -0.00041 0.00000 -0.00715 -0.00773 2.03801 A23 1.78492 -0.00078 0.00000 -0.01763 -0.01788 1.76705 A24 1.53194 -0.00026 0.00000 -0.00619 -0.00618 1.52575 A25 1.50672 -0.00082 0.00000 -0.02503 -0.02494 1.48178 A26 0.80318 -0.00035 0.00000 -0.00700 -0.00708 0.79610 A27 2.12682 -0.00150 0.00000 -0.01350 -0.01373 2.11309 A28 2.09527 0.00047 0.00000 0.00187 0.00195 2.09722 A29 1.70602 0.00075 0.00000 0.01984 0.01986 1.72587 A30 2.17921 0.00059 0.00000 0.01935 0.01916 2.19837 A31 1.99909 0.00087 0.00000 0.00547 0.00548 2.00456 A32 2.01625 0.00041 0.00000 -0.00063 -0.00053 2.01572 A33 1.27015 0.00049 0.00000 -0.00150 -0.00128 1.26887 A34 1.49336 -0.00086 0.00000 -0.01405 -0.01408 1.47928 A35 1.55027 -0.00045 0.00000 -0.00167 -0.00170 1.54857 A36 0.79772 0.00000 0.00000 -0.00253 -0.00261 0.79511 A37 1.36291 0.00064 0.00000 0.00028 0.00010 1.36301 A38 0.88758 -0.00200 0.00000 -0.01474 -0.01464 0.87294 A39 1.03610 -0.00112 0.00000 -0.01390 -0.01387 1.02223 A40 2.12232 -0.00134 0.00000 -0.01243 -0.01256 2.10975 A41 1.59548 -0.00032 0.00000 -0.01614 -0.01608 1.57940 A42 0.93535 -0.00235 0.00000 -0.02326 -0.02344 0.91191 A43 1.05894 -0.00177 0.00000 -0.01768 -0.01770 1.04123 A44 0.75762 -0.00094 0.00000 -0.01491 -0.01481 0.74281 A45 2.36128 -0.00089 0.00000 -0.02489 -0.02493 2.33634 A46 1.10881 -0.00041 0.00000 -0.00844 -0.00834 1.10046 A47 1.07254 -0.00132 0.00000 -0.00619 -0.00666 1.06587 A48 1.93484 -0.00205 0.00000 -0.02127 -0.02162 1.91322 A49 0.77757 -0.00109 0.00000 0.00054 0.00026 0.77783 A50 1.31329 0.00084 0.00000 -0.00545 -0.00542 1.30788 A51 2.02802 0.00055 0.00000 0.02939 0.02937 2.05740 A52 1.71665 -0.00130 0.00000 -0.00937 -0.00950 1.70714 A53 1.73305 0.00014 0.00000 -0.00821 -0.00838 1.72467 A54 2.34780 -0.00024 0.00000 0.03218 0.03208 2.37988 A55 2.01956 0.00023 0.00000 -0.00676 -0.00682 2.01274 A56 2.09685 0.00042 0.00000 -0.00118 -0.00150 2.09535 A57 2.09045 -0.00051 0.00000 0.00113 0.00135 2.09180 A58 0.85155 -0.00229 0.00000 -0.03375 -0.03349 0.81806 A59 1.90790 -0.00156 0.00000 0.00750 0.00731 1.91521 A60 0.76326 0.00049 0.00000 -0.00020 -0.00023 0.76303 A61 2.04560 0.00059 0.00000 0.00267 0.00262 2.04823 A62 1.30961 0.00061 0.00000 -0.01577 -0.01568 1.29393 A63 2.33522 -0.00125 0.00000 0.00826 0.00809 2.34330 A64 1.32099 0.00021 0.00000 -0.00077 -0.00070 1.32029 A65 1.39521 0.00057 0.00000 -0.00573 -0.00568 1.38953 A66 2.08738 -0.00002 0.00000 0.00744 0.00733 2.09471 A67 2.10349 -0.00001 0.00000 -0.00740 -0.00724 2.09625 A68 2.01190 0.00031 0.00000 -0.00071 -0.00078 2.01112 A69 1.33878 -0.00102 0.00000 -0.01550 -0.01547 1.32331 D1 0.00285 -0.00026 0.00000 0.00625 0.00624 0.00909 D2 -2.96917 -0.00066 0.00000 0.01492 0.01525 -2.95392 D3 -1.85091 -0.00048 0.00000 -0.01636 -0.01623 -1.86714 D4 2.96377 0.00000 0.00000 0.00770 0.00737 2.97114 D5 -0.00825 -0.00040 0.00000 0.01637 0.01638 0.00813 D6 1.11001 -0.00022 0.00000 -0.01492 -0.01510 1.09492 D7 -2.75204 0.00108 0.00000 0.02141 0.02162 -2.73042 D8 0.00647 -0.00075 0.00000 -0.00492 -0.00511 0.00136 D9 1.91681 -0.00018 0.00000 0.01222 0.01236 1.92917 D10 0.57193 0.00081 0.00000 0.02022 0.02078 0.59271 D11 -2.95273 -0.00102 0.00000 -0.00612 -0.00596 -2.95869 D12 -1.04240 -0.00044 0.00000 0.01103 0.01152 -1.03088 D13 -2.36544 -0.00049 0.00000 0.00529 0.00528 -2.36016 D14 2.97286 -0.00001 0.00000 -0.00553 -0.00536 2.96750 D15 -1.88395 0.00031 0.00000 -0.01799 -0.01776 -1.90171 D16 2.17880 0.00070 0.00000 0.00248 0.00241 2.18121 D17 -0.54454 0.00032 0.00000 -0.04922 -0.04936 -0.59390 D18 2.98839 0.00061 0.00000 -0.03180 -0.03210 2.95629 D19 1.08199 0.00094 0.00000 -0.03383 -0.03414 1.04785 D20 1.03420 0.00031 0.00000 -0.04861 -0.04911 0.98509 D21 2.76857 -0.00034 0.00000 -0.04102 -0.04085 2.72773 D22 0.01832 -0.00005 0.00000 -0.02360 -0.02359 -0.00527 D23 -1.88808 0.00028 0.00000 -0.02563 -0.02562 -1.91371 D24 -1.93587 -0.00035 0.00000 -0.04041 -0.04060 -1.97646 D25 -1.25941 0.00051 0.00000 -0.01948 -0.01932 -1.27873 D26 2.27351 0.00080 0.00000 -0.00206 -0.00206 2.27146 D27 0.36712 0.00113 0.00000 -0.00409 -0.00410 0.36302 D28 0.31933 0.00050 0.00000 -0.01887 -0.01907 0.30026 D29 -1.37388 0.00008 0.00000 -0.02823 -0.02754 -1.40142 D30 2.15904 0.00037 0.00000 -0.01081 -0.01028 2.14876 D31 0.25265 0.00070 0.00000 -0.01284 -0.01232 0.24033 D32 0.20486 0.00007 0.00000 -0.02762 -0.02729 0.17757 D33 -2.34488 0.00104 0.00000 0.02385 0.02402 -2.32087 D34 -2.89825 0.00011 0.00000 0.01623 0.01621 -2.88204 D35 2.45206 0.00018 0.00000 0.00080 0.00081 2.45287 D36 -3.08423 0.00049 0.00000 0.00282 0.00298 -3.08126 D37 1.32942 0.00008 0.00000 0.00691 0.00681 1.33623 D38 1.95061 0.00154 0.00000 0.03225 0.03242 1.98302 D39 1.39724 0.00061 0.00000 0.02463 0.02461 1.42185 D40 0.46437 0.00068 0.00000 0.00920 0.00921 0.47357 D41 1.21126 0.00099 0.00000 0.01122 0.01137 1.22263 D42 -0.65828 0.00057 0.00000 0.01531 0.01521 -0.64307 D43 3.13127 -0.00006 0.00000 0.01002 0.01016 3.14143 D44 2.57790 -0.00099 0.00000 0.00240 0.00236 2.58026 D45 1.64503 -0.00091 0.00000 -0.01304 -0.01304 1.63198 D46 2.39192 -0.00061 0.00000 -0.01102 -0.01088 2.38104 D47 0.52238 -0.00102 0.00000 -0.00693 -0.00704 0.51534 D48 -2.51930 0.00104 0.00000 0.02337 0.02332 -2.49598 D49 1.59254 0.00174 0.00000 0.03132 0.03131 1.62385 D50 2.45659 0.00116 0.00000 0.01510 0.01542 2.47200 D51 -1.06151 0.00080 0.00000 0.00308 0.00300 -1.05851 D52 3.09875 -0.00076 0.00000 -0.00373 -0.00375 3.09501 D53 -0.60916 -0.00122 0.00000 -0.00222 -0.00208 -0.61124 D54 -1.08555 -0.00042 0.00000 0.00610 0.00653 -1.07903 D55 2.59554 0.00034 0.00000 0.00192 0.00188 2.59742 D56 -2.79375 0.00008 0.00000 -0.01108 -0.01106 -2.80481 D57 3.10363 -0.00113 0.00000 -0.02094 -0.02085 3.08279 D58 -1.62783 -0.00147 0.00000 -0.02880 -0.02862 -1.65645 D59 2.62655 -0.00045 0.00000 -0.00962 -0.00972 2.61683 D60 -2.07801 0.00001 0.00000 0.00644 0.00656 -2.07145 D61 1.27042 -0.00064 0.00000 0.02445 0.02432 1.29474 D62 -2.24259 -0.00097 0.00000 0.00745 0.00747 -2.23513 D63 -0.54773 -0.00134 0.00000 -0.00713 -0.00710 -0.55483 D64 -0.83774 -0.00158 0.00000 0.00260 0.00266 -0.83508 D65 -0.90630 0.00093 0.00000 0.01334 0.01339 -0.89290 D66 -1.09691 -0.00123 0.00000 -0.00245 -0.00238 -1.09929 D67 -0.57868 -0.00046 0.00000 -0.00945 -0.00949 -0.58817 D68 -1.72909 0.00166 0.00000 0.01702 0.01721 -1.71188 D69 -2.20739 0.00052 0.00000 0.00709 0.00710 -2.20029 D70 3.06846 0.00024 0.00000 0.00493 0.00491 3.07337 D71 -0.75318 0.00059 0.00000 0.02416 0.02455 -0.72863 D72 0.40462 -0.00120 0.00000 -0.00823 -0.00805 0.39657 D73 0.35551 -0.00141 0.00000 -0.01296 -0.01285 0.34266 D74 -1.36665 -0.00082 0.00000 -0.02558 -0.02552 -1.39217 D75 2.21466 -0.00161 0.00000 -0.02370 -0.02356 2.19109 D76 0.41552 -0.00073 0.00000 -0.01156 -0.01150 0.40402 D77 0.36641 -0.00094 0.00000 -0.01629 -0.01630 0.35011 D78 -1.35575 -0.00035 0.00000 -0.02891 -0.02897 -1.38472 D79 2.22555 -0.00115 0.00000 -0.02703 -0.02701 2.19854 D80 -0.03719 0.00129 0.00000 0.01471 0.01458 -0.02261 D81 -0.08630 0.00108 0.00000 0.00998 0.00977 -0.07653 D82 -1.80846 0.00167 0.00000 -0.00264 -0.00290 -1.81136 D83 1.77285 0.00087 0.00000 -0.00076 -0.00093 1.77191 D84 -0.47864 0.00077 0.00000 0.00863 0.00864 -0.47000 D85 -0.52775 0.00056 0.00000 0.00390 0.00384 -0.52392 D86 -2.24991 0.00115 0.00000 -0.00872 -0.00883 -2.25875 D87 1.33139 0.00035 0.00000 -0.00683 -0.00687 1.32452 D88 -1.83546 0.00052 0.00000 0.02023 0.02027 -1.81519 D89 -1.88457 0.00031 0.00000 0.01550 0.01546 -1.86910 D90 2.67646 0.00090 0.00000 0.00288 0.00279 2.67925 D91 -0.02542 0.00011 0.00000 0.00476 0.00476 -0.02067 D92 1.73328 0.00011 0.00000 0.03993 0.04002 1.77330 D93 1.68417 -0.00010 0.00000 0.03520 0.03521 1.71938 D94 -0.03799 0.00049 0.00000 0.02258 0.02254 -0.01545 D95 -2.73987 -0.00031 0.00000 0.02446 0.02451 -2.71536 D96 -0.61613 0.00077 0.00000 -0.00123 -0.00112 -0.61724 D97 -0.86320 0.00030 0.00000 0.01003 0.01019 -0.85301 D98 1.45068 -0.00105 0.00000 0.02053 0.02059 1.47127 D99 -2.10846 -0.00037 0.00000 0.01697 0.01701 -2.09145 Item Value Threshold Converged? Maximum Force 0.013174 0.000450 NO RMS Force 0.001485 0.000300 NO Maximum Displacement 0.109688 0.001800 NO RMS Displacement 0.016815 0.001200 NO Predicted change in Energy=-3.074659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.337340 1.911550 0.316690 2 1 0 -0.763932 1.876089 0.326487 3 6 0 0.964603 3.153548 0.450012 4 1 0 0.338760 4.052357 0.568893 5 6 0 1.047166 0.791499 -0.030324 6 1 0 2.087270 0.645187 0.298246 7 1 0 0.515225 -0.132619 -0.297318 8 6 0 2.320315 3.292755 0.226453 9 1 0 3.022920 2.486278 0.480211 10 1 0 2.770374 4.295557 0.162724 11 6 0 1.737429 1.431831 -1.924073 12 1 0 2.322195 0.509021 -2.036665 13 1 0 0.714592 1.393283 -2.328649 14 6 0 2.385878 2.656666 -1.795483 15 1 0 1.882364 3.581126 -2.111068 16 1 0 3.484548 2.700872 -1.786796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101886 0.000000 3 C 1.397781 2.152904 0.000000 4 H 2.155612 2.451701 1.101666 0.000000 5 C 1.370689 2.140964 2.411808 3.390295 0.000000 6 H 2.160156 3.105684 2.752325 3.839185 1.100538 7 H 2.141794 2.461765 3.399903 4.277323 1.099200 8 C 2.418276 3.395516 1.381055 2.149609 2.818355 9 H 2.751253 3.838778 2.163986 3.108888 2.652645 10 H 3.409816 4.286253 2.155813 2.477269 3.909621 11 C 2.685405 3.393994 3.032796 3.877927 2.114893 12 H 3.383048 4.120381 3.875583 4.824746 2.393929 13 H 2.721900 3.077155 3.298787 3.950655 2.398968 14 C 3.035289 3.877287 2.703546 3.424750 2.895994 15 H 3.326949 3.981420 2.753950 3.128412 3.578976 16 H 3.866860 4.816204 3.399758 4.155931 3.559738 6 7 8 9 10 6 H 0.000000 7 H 1.852298 0.000000 8 C 2.658774 3.907157 0.000000 9 H 2.073202 3.708330 1.099297 0.000000 10 H 3.716207 4.990600 1.101012 1.854203 0.000000 11 C 2.383254 2.566636 2.903025 2.923171 3.690884 12 H 2.350647 2.588855 3.587601 3.276465 4.401821 13 H 3.056873 2.548417 3.565794 3.796408 4.342393 14 C 2.918718 3.677493 2.120644 2.369311 2.582320 15 H 3.803488 4.353236 2.395614 3.035505 2.543444 16 H 3.244322 4.366246 2.399779 2.323461 2.617957 11 12 13 14 15 11 C 0.000000 12 H 1.098273 0.000000 13 H 1.100620 1.857838 0.000000 14 C 1.391849 2.162083 2.161852 0.000000 15 H 2.162277 3.104322 2.489516 1.098975 0.000000 16 H 2.163732 2.493533 3.110636 1.099594 1.856609 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 -1.235989 -0.708329 -0.289954 2 1 0 -1.799302 -1.242857 -1.071691 3 6 0 -1.250769 0.689358 -0.296674 4 1 0 -1.830774 1.208637 -1.076169 5 6 0 -0.381593 -1.405208 0.524389 6 1 0 -0.101642 -1.029347 1.520150 7 1 0 -0.262652 -2.489960 0.392456 8 6 0 -0.396447 1.413080 0.511825 9 1 0 -0.107401 1.043799 1.506078 10 1 0 -0.292928 2.500513 0.373985 11 6 0 1.449169 -0.691463 -0.257692 12 1 0 2.007239 -1.250214 0.505564 13 1 0 1.275073 -1.229724 -1.201795 14 6 0 1.452243 0.700317 -0.244113 15 1 0 1.295595 1.259585 -1.177079 16 1 0 1.997112 1.243036 0.541814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718294 3.8851240 2.4714354 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3355650379 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111989224579 A.U. after 15 cycles Convg = 0.1872D-08 -V/T = 1.0052 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 -0.007181599 0.010462510 0.003943177 2 1 -0.000494325 0.000520859 0.000464036 3 6 -0.000471492 0.001821647 0.000494643 4 1 -0.000375963 -0.000253186 0.000062666 5 6 0.005662447 -0.011548396 -0.003845413 6 1 0.000506876 -0.000351580 -0.000473858 7 1 0.000290396 -0.000736771 -0.000000876 8 6 0.000870299 0.001678351 -0.000667044 9 1 0.001141261 -0.000306687 0.000270308 10 1 -0.000695548 -0.001390015 0.000021626 11 6 0.004009928 0.009490386 0.000502122 12 1 0.000695598 -0.000551376 0.000388579 13 1 0.000980095 0.000304186 -0.000189180 14 6 -0.004510567 -0.008457684 -0.000643391 15 1 -0.000363715 -0.000150572 -0.000298610 16 1 -0.000063691 -0.000531672 -0.000028784 ------------------------------------------------------------------- Cartesian Forces: Max 0.011548396 RMS 0.003451803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009692826 RMS 0.001055563 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06189 -0.00304 0.00102 0.00307 0.00465 Eigenvalues --- 0.00592 0.00719 0.00802 0.00845 0.00901 Eigenvalues --- 0.01081 0.01282 0.01456 0.01647 0.01660 Eigenvalues --- 0.01798 0.01989 0.02089 0.02308 0.02342 Eigenvalues --- 0.02578 0.03350 0.03536 0.04232 0.04794 Eigenvalues --- 0.05073 0.05641 0.08671 0.17656 0.21401 Eigenvalues --- 0.24817 0.27343 0.28124 0.29460 0.31736 Eigenvalues --- 0.32549 0.34139 0.40115 0.41321 0.51870 Eigenvalues --- 0.53638 0.67097 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R3 R21 1 0.32748 0.31035 -0.24766 -0.20428 0.19598 R24 D10 R23 R20 D90 1 0.18898 -0.16193 0.14667 0.14495 0.14319 RFO step: Lambda0=1.359885182D-06 Lambda=-3.87014836D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.01753927 RMS(Int)= 0.00030625 Iteration 2 RMS(Cart)= 0.00022689 RMS(Int)= 0.00016854 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08226 0.00048 0.00000 -0.00038 -0.00038 2.08188 R2 2.64142 -0.00060 0.00000 -0.00100 -0.00099 2.64043 R3 2.59023 0.00969 0.00000 0.03074 0.03099 2.62121 R4 5.07468 0.00272 0.00000 0.06309 0.06307 5.13775 R5 5.14365 0.00116 0.00000 0.15005 0.15013 5.29377 R6 2.08185 0.00001 0.00000 0.00098 0.00098 2.08283 R7 2.60982 0.00113 0.00000 -0.00180 -0.00184 2.60797 R8 5.73115 0.00033 0.00000 0.07290 0.07281 5.80396 R9 6.23380 -0.00040 0.00000 0.15741 0.15723 6.39103 R10 5.20421 -0.00061 0.00000 0.08647 0.08645 5.29067 R11 2.07971 -0.00026 0.00000 -0.00020 -0.00016 2.07955 R12 2.07719 0.00048 0.00000 -0.00169 -0.00169 2.07550 R13 3.99657 0.00017 0.00000 -0.00563 -0.00591 3.99066 R14 4.52387 -0.00128 0.00000 -0.01788 -0.01775 4.50612 R15 4.53339 -0.00039 0.00000 0.04353 0.04345 4.57684 R16 4.50370 0.00030 0.00000 -0.02920 -0.02916 4.47453 R17 2.07737 0.00087 0.00000 0.00338 0.00331 2.08068 R18 2.08061 -0.00188 0.00000 -0.00288 -0.00285 2.07776 R19 4.00744 0.00067 0.00000 0.02345 0.02359 4.03102 R20 4.52705 -0.00017 0.00000 0.04362 0.04373 4.57078 R21 4.53492 0.00005 0.00000 -0.01938 -0.01953 4.51540 R22 5.52399 -0.00109 0.00000 0.04342 0.04340 5.56739 R23 4.47735 0.00045 0.00000 0.02466 0.02491 4.50226 R24 4.87988 0.00048 0.00000 0.00593 0.00587 4.88574 R25 2.07544 0.00155 0.00000 0.00529 0.00534 2.08078 R26 2.07987 -0.00052 0.00000 0.00020 0.00058 2.08046 R27 2.63021 -0.00631 0.00000 -0.02227 -0.02232 2.60789 R28 2.07676 0.00034 0.00000 0.00011 -0.00011 2.07665 R29 2.07793 0.00009 0.00000 0.00126 0.00140 2.07934 A1 2.06719 0.00029 0.00000 -0.00328 -0.00354 2.06364 A2 2.08693 0.00044 0.00000 0.00490 0.00533 2.09227 A3 2.12087 0.00062 0.00000 0.02094 0.02077 2.14163 A4 1.71230 0.00084 0.00000 0.02979 0.02973 1.74203 A5 2.11511 -0.00078 0.00000 -0.00059 -0.00080 2.11431 A6 2.07179 -0.00107 0.00000 -0.00944 -0.00920 2.06258 A7 2.11139 0.00024 0.00000 0.00441 0.00396 2.11535 A8 1.77093 -0.00051 0.00000 -0.02080 -0.02067 1.75026 A9 2.08621 0.00077 0.00000 0.00465 0.00482 2.09103 A10 2.33561 -0.00007 0.00000 0.02421 0.02415 2.35976 A11 2.07510 0.00005 0.00000 0.02753 0.02777 2.10287 A12 1.73453 0.00051 0.00000 0.03420 0.03413 1.76865 A13 1.24545 -0.00093 0.00000 -0.01364 -0.01364 1.23180 A14 1.56263 -0.00091 0.00000 -0.02585 -0.02584 1.53678 A15 0.76011 -0.00103 0.00000 -0.01563 -0.01551 0.74460 A16 0.82952 -0.00107 0.00000 -0.02372 -0.02337 0.80615 A17 2.12055 -0.00071 0.00000 -0.00473 -0.00427 2.11627 A18 2.09194 0.00091 0.00000 0.00042 0.00010 2.09204 A19 2.19496 -0.00120 0.00000 0.02613 0.02570 2.22066 A20 2.00216 0.00015 0.00000 -0.00062 -0.00083 2.00132 A21 1.29862 0.00008 0.00000 -0.02603 -0.02597 1.27265 A22 2.03801 0.00010 0.00000 -0.02176 -0.02198 2.01603 A23 1.76705 0.00070 0.00000 -0.00032 -0.00049 1.76656 A24 1.52575 0.00023 0.00000 0.00895 0.00901 1.53476 A25 1.48178 0.00077 0.00000 -0.01074 -0.01063 1.47115 A26 0.79610 0.00032 0.00000 -0.00376 -0.00377 0.79233 A27 2.11309 0.00094 0.00000 0.00097 0.00069 2.11378 A28 2.09722 -0.00043 0.00000 -0.00242 -0.00227 2.09494 A29 1.72587 -0.00031 0.00000 0.01615 0.01612 1.74199 A30 2.19837 -0.00026 0.00000 0.01786 0.01770 2.21607 A31 2.00456 -0.00048 0.00000 -0.00243 -0.00236 2.00221 A32 2.01572 -0.00024 0.00000 -0.00525 -0.00525 2.01048 A33 1.26887 -0.00041 0.00000 -0.00655 -0.00641 1.26246 A34 1.47928 0.00046 0.00000 -0.00893 -0.00895 1.47033 A35 1.54857 0.00047 0.00000 -0.00333 -0.00332 1.54525 A36 0.79511 0.00004 0.00000 -0.00160 -0.00168 0.79343 A37 1.36301 -0.00052 0.00000 -0.00554 -0.00552 1.35749 A38 0.87294 0.00144 0.00000 -0.00061 -0.00062 0.87231 A39 1.02223 0.00063 0.00000 -0.00448 -0.00461 1.01762 A40 2.10975 0.00084 0.00000 -0.01225 -0.01250 2.09725 A41 1.57940 0.00002 0.00000 -0.01160 -0.01171 1.56770 A42 0.91191 0.00167 0.00000 -0.00676 -0.00683 0.90508 A43 1.04123 0.00132 0.00000 -0.00363 -0.00361 1.03763 A44 0.74281 0.00058 0.00000 -0.00786 -0.00786 0.73495 A45 2.33634 0.00048 0.00000 -0.02811 -0.02812 2.30822 A46 1.10046 0.00016 0.00000 -0.00489 -0.00503 1.09543 A47 1.06587 0.00099 0.00000 0.00696 0.00666 1.07253 A48 1.91322 0.00146 0.00000 -0.00329 -0.00371 1.90952 A49 0.77783 0.00084 0.00000 0.01078 0.01064 0.78847 A50 1.30788 -0.00079 0.00000 -0.02172 -0.02160 1.28628 A51 2.05740 -0.00022 0.00000 0.02574 0.02533 2.08273 A52 1.70714 0.00101 0.00000 0.00430 0.00411 1.71125 A53 1.72467 -0.00014 0.00000 -0.01794 -0.01797 1.70670 A54 2.37988 0.00027 0.00000 0.04042 0.04040 2.42028 A55 2.01274 -0.00016 0.00000 -0.00922 -0.00918 2.00357 A56 2.09535 -0.00009 0.00000 -0.00494 -0.00515 2.09020 A57 2.09180 0.00014 0.00000 0.00740 0.00740 2.09919 A58 0.81806 0.00159 0.00000 -0.01896 -0.01885 0.79921 A59 1.91521 0.00113 0.00000 0.01372 0.01375 1.92896 A60 0.76303 -0.00041 0.00000 -0.00273 -0.00273 0.76030 A61 2.04823 -0.00041 0.00000 0.00861 0.00859 2.05682 A62 1.29393 -0.00053 0.00000 -0.02568 -0.02566 1.26827 A63 2.34330 0.00062 0.00000 0.01303 0.01305 2.35635 A64 1.32029 -0.00020 0.00000 0.00761 0.00770 1.32799 A65 1.38953 -0.00013 0.00000 -0.01527 -0.01527 1.37426 A66 2.09471 0.00019 0.00000 -0.00130 -0.00171 2.09301 A67 2.09625 -0.00015 0.00000 -0.00184 -0.00165 2.09460 A68 2.01112 -0.00021 0.00000 0.00128 0.00146 2.01258 A69 1.32331 0.00057 0.00000 -0.01352 -0.01354 1.30976 D1 0.00909 0.00010 0.00000 0.00135 0.00143 0.01052 D2 -2.95392 0.00037 0.00000 0.00334 0.00362 -2.95031 D3 -1.86714 0.00022 0.00000 -0.02290 -0.02291 -1.89004 D4 2.97114 -0.00013 0.00000 0.00837 0.00838 2.97952 D5 0.00813 0.00014 0.00000 0.01037 0.01057 0.01870 D6 1.09492 -0.00002 0.00000 -0.01587 -0.01595 1.07896 D7 -2.73042 -0.00063 0.00000 0.01599 0.01599 -2.71443 D8 0.00136 0.00040 0.00000 0.00182 0.00179 0.00315 D9 1.92917 0.00058 0.00000 0.03882 0.03914 1.96831 D10 0.59271 -0.00038 0.00000 0.00973 0.00984 0.60254 D11 -2.95869 0.00065 0.00000 -0.00445 -0.00436 -2.96305 D12 -1.03088 0.00083 0.00000 0.03255 0.03298 -0.99790 D13 -2.36016 0.00046 0.00000 0.01080 0.01081 -2.34935 D14 2.96750 -0.00004 0.00000 -0.00614 -0.00604 2.96146 D15 -1.90171 -0.00038 0.00000 -0.02506 -0.02481 -1.92652 D16 2.18121 -0.00066 0.00000 -0.00478 -0.00465 2.17656 D17 -0.59390 -0.00045 0.00000 -0.04681 -0.04697 -0.64087 D18 2.95629 -0.00043 0.00000 -0.03516 -0.03535 2.92093 D19 1.04785 -0.00079 0.00000 -0.03517 -0.03526 1.01259 D20 0.98509 -0.00048 0.00000 -0.04425 -0.04454 0.94055 D21 2.72773 0.00002 0.00000 -0.04338 -0.04333 2.68440 D22 -0.00527 0.00004 0.00000 -0.03174 -0.03172 -0.03699 D23 -1.91371 -0.00032 0.00000 -0.03174 -0.03162 -1.94533 D24 -1.97646 -0.00002 0.00000 -0.04082 -0.04090 -2.01737 D25 -1.27873 -0.00046 0.00000 -0.02158 -0.02154 -1.30027 D26 2.27146 -0.00044 0.00000 -0.00994 -0.00992 2.26153 D27 0.36302 -0.00080 0.00000 -0.00994 -0.00983 0.35319 D28 0.30026 -0.00049 0.00000 -0.01903 -0.01911 0.28115 D29 -1.40142 -0.00026 0.00000 -0.02590 -0.02551 -1.42693 D30 2.14876 -0.00024 0.00000 -0.01426 -0.01389 2.13487 D31 0.24033 -0.00059 0.00000 -0.01426 -0.01380 0.22653 D32 0.17757 -0.00029 0.00000 -0.02334 -0.02308 0.15449 D33 -2.32087 -0.00053 0.00000 0.02359 0.02352 -2.29735 D34 -2.88204 0.00006 0.00000 0.01836 0.01830 -2.86374 D35 2.45287 0.00000 0.00000 -0.00045 -0.00044 2.45243 D36 -3.08126 -0.00020 0.00000 -0.00014 0.00001 -3.08124 D37 1.33623 -0.00010 0.00000 0.00424 0.00421 1.34044 D38 1.98302 -0.00076 0.00000 0.02826 0.02818 2.01120 D39 1.42185 -0.00016 0.00000 0.02304 0.02297 1.44482 D40 0.47357 -0.00023 0.00000 0.00422 0.00422 0.47780 D41 1.22263 -0.00043 0.00000 0.00453 0.00468 1.22731 D42 -0.64307 -0.00032 0.00000 0.00891 0.00888 -0.63419 D43 3.14143 0.00026 0.00000 0.02310 0.02300 -3.11876 D44 2.58026 0.00086 0.00000 0.01787 0.01778 2.59804 D45 1.63198 0.00079 0.00000 -0.00094 -0.00096 1.63102 D46 2.38104 0.00059 0.00000 -0.00063 -0.00051 2.38053 D47 0.51534 0.00070 0.00000 0.00375 0.00369 0.51904 D48 -2.49598 -0.00053 0.00000 0.02482 0.02476 -2.47122 D49 1.62385 -0.00087 0.00000 0.02635 0.02640 1.65025 D50 2.47200 -0.00042 0.00000 0.02004 0.02047 2.49248 D51 -1.05851 -0.00052 0.00000 -0.01524 -0.01512 -1.07362 D52 3.09501 0.00061 0.00000 -0.01017 -0.00993 3.08507 D53 -0.61124 0.00098 0.00000 0.00068 0.00072 -0.61052 D54 -1.07903 0.00056 0.00000 0.00373 0.00405 -1.07497 D55 2.59742 -0.00012 0.00000 0.00180 0.00180 2.59922 D56 -2.80481 -0.00005 0.00000 -0.01145 -0.01147 -2.81628 D57 3.08279 0.00061 0.00000 -0.01815 -0.01814 3.06464 D58 -1.65645 0.00089 0.00000 -0.01769 -0.01726 -1.67371 D59 2.61683 0.00031 0.00000 -0.00844 -0.00833 2.60850 D60 -2.07145 -0.00016 0.00000 0.01508 0.01533 -2.05612 D61 1.29474 0.00068 0.00000 0.02794 0.02795 1.32268 D62 -2.23513 0.00065 0.00000 0.01682 0.01688 -2.21825 D63 -0.55483 0.00083 0.00000 0.00189 0.00204 -0.55279 D64 -0.83508 0.00118 0.00000 0.01045 0.01057 -0.82451 D65 -0.89290 -0.00056 0.00000 0.00580 0.00591 -0.88699 D66 -1.09929 0.00098 0.00000 0.00982 0.00978 -1.08950 D67 -0.58817 0.00042 0.00000 -0.00165 -0.00159 -0.58976 D68 -1.71188 -0.00107 0.00000 0.01421 0.01434 -1.69755 D69 -2.20029 -0.00041 0.00000 0.00882 0.00883 -2.19146 D70 3.07337 0.00002 0.00000 0.01241 0.01246 3.08583 D71 -0.72863 -0.00015 0.00000 0.02302 0.02354 -0.70510 D72 0.39657 0.00071 0.00000 0.00011 0.00004 0.39661 D73 0.34266 0.00084 0.00000 -0.00363 -0.00378 0.33888 D74 -1.39217 0.00049 0.00000 -0.02400 -0.02410 -1.41628 D75 2.19109 0.00099 0.00000 -0.01953 -0.01960 2.17149 D76 0.40402 0.00034 0.00000 -0.00775 -0.00770 0.39632 D77 0.35011 0.00047 0.00000 -0.01148 -0.01151 0.33859 D78 -1.38472 0.00012 0.00000 -0.03185 -0.03184 -1.41656 D79 2.19854 0.00062 0.00000 -0.02738 -0.02733 2.17121 D80 -0.02261 -0.00084 0.00000 0.01069 0.01070 -0.01191 D81 -0.07653 -0.00070 0.00000 0.00696 0.00688 -0.06964 D82 -1.81136 -0.00105 0.00000 -0.01341 -0.01344 -1.82479 D83 1.77191 -0.00055 0.00000 -0.00894 -0.00894 1.76298 D84 -0.47000 -0.00065 0.00000 0.00318 0.00326 -0.46675 D85 -0.52392 -0.00051 0.00000 -0.00055 -0.00056 -0.52448 D86 -2.25875 -0.00086 0.00000 -0.02093 -0.02088 -2.27963 D87 1.32452 -0.00036 0.00000 -0.01645 -0.01638 1.30814 D88 -1.81519 -0.00030 0.00000 0.02589 0.02590 -1.78929 D89 -1.86910 -0.00016 0.00000 0.02216 0.02208 -1.84702 D90 2.67925 -0.00052 0.00000 0.00179 0.00176 2.68101 D91 -0.02067 -0.00001 0.00000 0.00626 0.00626 -0.01440 D92 1.77330 0.00001 0.00000 0.04534 0.04546 1.81876 D93 1.71938 0.00014 0.00000 0.04160 0.04164 1.76103 D94 -0.01545 -0.00021 0.00000 0.02123 0.02132 0.00587 D95 -2.71536 0.00029 0.00000 0.02570 0.02582 -2.68954 D96 -0.61724 -0.00050 0.00000 -0.00128 -0.00129 -0.61854 D97 -0.85301 0.00022 0.00000 0.01113 0.01108 -0.84193 D98 1.47127 0.00087 0.00000 0.03034 0.03031 1.50158 D99 -2.09145 0.00040 0.00000 0.02536 0.02530 -2.06614 Item Value Threshold Converged? Maximum Force 0.009693 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.111194 0.001800 NO RMS Displacement 0.017572 0.001200 NO Predicted change in Energy=-1.036651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330956 1.923281 0.332269 2 1 0 -0.769943 1.896482 0.364105 3 6 0 0.966636 3.159062 0.477452 4 1 0 0.339148 4.052645 0.627734 5 6 0 1.038963 0.792691 -0.047866 6 1 0 2.079651 0.635831 0.273626 7 1 0 0.499660 -0.124916 -0.318831 8 6 0 2.316127 3.302698 0.226722 9 1 0 3.031015 2.506806 0.487096 10 1 0 2.756395 4.306692 0.142660 11 6 0 1.747659 1.424805 -1.934061 12 1 0 2.345889 0.504527 -2.021418 13 1 0 0.743683 1.367134 -2.382115 14 6 0 2.381186 2.643588 -1.800977 15 1 0 1.880038 3.561575 -2.138269 16 1 0 3.479982 2.692098 -1.768789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101685 0.000000 3 C 1.397256 2.150038 0.000000 4 H 2.149782 2.438980 1.102187 0.000000 5 C 1.387086 2.158753 2.425057 3.401981 0.000000 6 H 2.172302 3.117308 2.765328 3.850891 1.100452 7 H 2.155807 2.482810 3.411253 4.286464 1.098305 8 C 2.419677 3.394134 1.380081 2.152134 2.829608 9 H 2.766729 3.851610 2.164992 3.107338 2.681910 10 H 3.405783 4.277056 2.152295 2.478491 3.915875 11 C 2.718782 3.441274 3.071325 3.930934 2.111764 12 H 3.407735 4.163732 3.897852 4.861498 2.384534 13 H 2.801343 3.180094 3.381987 4.053987 2.421961 14 C 3.045163 3.895556 2.730916 3.471887 2.881107 15 H 3.344731 4.007096 2.799700 3.204102 3.569861 16 H 3.862886 4.821214 3.403022 4.178427 3.539476 6 7 8 9 10 6 H 0.000000 7 H 1.850976 0.000000 8 C 2.677742 3.917362 0.000000 9 H 2.109789 3.739417 1.101047 0.000000 10 H 3.735017 4.994495 1.099502 1.853010 0.000000 11 C 2.367822 2.562831 2.918668 2.946138 3.692640 12 H 2.314163 2.589123 3.589538 3.281945 4.394111 13 H 3.061466 2.557910 3.609019 3.842280 4.366520 14 C 2.902755 3.660807 2.133125 2.382492 2.585425 15 H 3.796980 4.336590 2.418755 3.054477 2.554572 16 H 3.218791 4.349743 2.389446 2.307579 2.604636 11 12 13 14 15 11 C 0.000000 12 H 1.101101 0.000000 13 H 1.100930 1.855063 0.000000 14 C 1.380036 2.150680 2.156032 0.000000 15 H 2.150583 3.094546 2.483210 1.098915 0.000000 16 H 2.152740 2.476985 3.101456 1.100337 1.858043 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 -1.165463 -0.838666 -0.286211 2 1 0 -1.686226 -1.429070 -1.056885 3 6 0 -1.343411 0.547208 -0.282633 4 1 0 -2.005442 0.988901 -1.045155 5 6 0 -0.206327 -1.440795 0.514731 6 1 0 0.039506 -1.040643 1.509938 7 1 0 0.033114 -2.503678 0.376095 8 6 0 -0.556962 1.366971 0.501018 9 1 0 -0.229584 1.051907 1.503944 10 1 0 -0.565425 2.454697 0.340744 11 6 0 1.534843 -0.524120 -0.251809 12 1 0 2.137792 -1.004094 0.534638 13 1 0 1.472567 -1.088553 -1.194986 14 6 0 1.370885 0.846139 -0.248890 15 1 0 1.171818 1.376373 -1.190610 16 1 0 1.830503 1.453734 0.545038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3869927 3.8288094 2.4413305 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0761067971 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111838923400 A.U. after 15 cycles Convg = 0.2146D-08 -V/T = 1.0052 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 0.003214514 -0.004217571 -0.000505195 2 1 0.000214176 -0.000638502 -0.000000133 3 6 -0.002303892 -0.000599167 -0.001442114 4 1 0.000207447 0.000185145 -0.000516877 5 6 -0.003459337 0.004473305 0.000430799 6 1 0.000084301 0.000460952 0.000200444 7 1 -0.000360421 -0.000238495 -0.000093010 8 6 0.002272665 0.000345828 -0.000099616 9 1 -0.000143006 -0.000136393 -0.001115043 10 1 -0.000119090 -0.000361543 0.000296081 11 6 -0.001274033 -0.003519447 -0.000075749 12 1 -0.000122094 -0.000092679 0.000293835 13 1 0.000283142 0.000428907 0.001420723 14 6 0.001713707 0.003137796 0.000575597 15 1 -0.000181971 0.000688543 0.000731798 16 1 -0.000026111 0.000083322 -0.000101541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004473305 RMS 0.001492557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003733701 RMS 0.000430508 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06172 0.00030 0.00207 0.00389 0.00464 Eigenvalues --- 0.00591 0.00719 0.00801 0.00844 0.00902 Eigenvalues --- 0.01081 0.01279 0.01452 0.01638 0.01662 Eigenvalues --- 0.01795 0.01985 0.02080 0.02303 0.02334 Eigenvalues --- 0.02562 0.03333 0.03520 0.04201 0.04752 Eigenvalues --- 0.05041 0.05603 0.08598 0.17579 0.21387 Eigenvalues --- 0.24542 0.27256 0.28080 0.29356 0.32515 Eigenvalues --- 0.33076 0.34379 0.40191 0.41355 0.51790 Eigenvalues --- 0.53674 0.67099 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R3 R21 1 0.32803 0.31142 -0.24751 -0.20574 0.19544 R24 D10 R20 R23 D90 1 0.18903 -0.15958 0.14657 0.14653 0.14328 RFO step: Lambda0=1.815094932D-07 Lambda=-3.55247810D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01321071 RMS(Int)= 0.00020354 Iteration 2 RMS(Cart)= 0.00015193 RMS(Int)= 0.00010261 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08188 -0.00020 0.00000 0.00001 0.00001 2.08190 R2 2.64043 0.00061 0.00000 -0.00039 -0.00035 2.64008 R3 2.62121 -0.00373 0.00000 -0.00624 -0.00609 2.61512 R4 5.13775 -0.00091 0.00000 -0.02828 -0.02825 5.10951 R5 5.29377 -0.00080 0.00000 -0.10846 -0.10850 5.18528 R6 2.08283 -0.00004 0.00000 -0.00068 -0.00068 2.08216 R7 2.60797 0.00115 0.00000 0.00592 0.00581 2.61378 R8 5.80396 -0.00009 0.00000 -0.05968 -0.05975 5.74422 R9 6.39103 -0.00046 0.00000 -0.13442 -0.13452 6.25651 R10 5.29067 0.00029 0.00000 -0.06629 -0.06630 5.22437 R11 2.07955 0.00045 0.00000 -0.00051 -0.00054 2.07901 R12 2.07550 0.00040 0.00000 0.00098 0.00098 2.07648 R13 3.99066 0.00007 0.00000 0.01456 0.01446 4.00512 R14 4.50612 0.00054 0.00000 0.01594 0.01601 4.52212 R15 4.57684 -0.00022 0.00000 -0.04130 -0.04132 4.53552 R16 4.47453 -0.00020 0.00000 0.00961 0.00965 4.48418 R17 2.08068 -0.00016 0.00000 0.00008 0.00005 2.08072 R18 2.07776 -0.00008 0.00000 0.00032 0.00033 2.07809 R19 4.03102 -0.00048 0.00000 -0.02524 -0.02516 4.00586 R20 4.57078 -0.00006 0.00000 -0.04186 -0.04173 4.52905 R21 4.51540 -0.00031 0.00000 0.02070 0.02053 4.53593 R22 5.56739 0.00035 0.00000 -0.03201 -0.03201 5.53539 R23 4.50226 -0.00039 0.00000 -0.00857 -0.00844 4.49382 R24 4.88574 -0.00050 0.00000 -0.01927 -0.01930 4.86644 R25 2.08078 -0.00039 0.00000 -0.00140 -0.00139 2.07939 R26 2.08046 -0.00023 0.00000 -0.00341 -0.00307 2.07739 R27 2.60789 0.00234 0.00000 0.00343 0.00336 2.61125 R28 2.07665 0.00035 0.00000 0.00220 0.00205 2.07870 R29 2.07934 0.00006 0.00000 -0.00163 -0.00148 2.07785 A1 2.06364 -0.00009 0.00000 0.00175 0.00173 2.06538 A2 2.09227 -0.00037 0.00000 -0.00130 -0.00121 2.09106 A3 2.14163 -0.00022 0.00000 -0.00192 -0.00199 2.13964 A4 1.74203 -0.00023 0.00000 -0.00757 -0.00748 1.73455 A5 2.11431 0.00044 0.00000 -0.00111 -0.00120 2.11311 A6 2.06258 0.00054 0.00000 0.00240 0.00264 2.06523 A7 2.11535 -0.00025 0.00000 -0.00062 -0.00089 2.11446 A8 1.75026 0.00033 0.00000 0.02335 0.02340 1.77367 A9 2.09103 -0.00025 0.00000 -0.00152 -0.00153 2.08950 A10 2.35976 0.00000 0.00000 -0.02229 -0.02233 2.33742 A11 2.10287 -0.00002 0.00000 -0.02462 -0.02441 2.07845 A12 1.76865 -0.00028 0.00000 -0.02950 -0.02954 1.73912 A13 1.23180 0.00025 0.00000 0.00520 0.00519 1.23700 A14 1.53678 0.00021 0.00000 0.01547 0.01544 1.55222 A15 0.74460 0.00044 0.00000 0.01084 0.01089 0.75549 A16 0.80615 0.00043 0.00000 0.01778 0.01800 0.82415 A17 2.11627 0.00003 0.00000 0.00129 0.00137 2.11765 A18 2.09204 -0.00029 0.00000 0.00278 0.00273 2.09477 A19 2.22066 0.00055 0.00000 -0.01924 -0.01929 2.20136 A20 2.00132 0.00013 0.00000 0.00024 0.00013 2.00146 A21 1.27265 -0.00015 0.00000 0.00824 0.00826 1.28090 A22 2.01603 -0.00026 0.00000 0.00596 0.00574 2.02177 A23 1.76656 -0.00016 0.00000 0.01026 0.01014 1.77670 A24 1.53476 -0.00003 0.00000 0.00174 0.00179 1.53655 A25 1.47115 -0.00009 0.00000 0.01724 0.01733 1.48847 A26 0.79233 -0.00010 0.00000 0.00385 0.00380 0.79613 A27 2.11378 -0.00034 0.00000 -0.00024 -0.00031 2.11347 A28 2.09494 0.00003 0.00000 -0.00096 -0.00092 2.09402 A29 1.74199 -0.00011 0.00000 -0.00978 -0.00982 1.73217 A30 2.21607 -0.00008 0.00000 -0.01165 -0.01180 2.20427 A31 2.00221 0.00033 0.00000 0.00169 0.00173 2.00393 A32 2.01048 0.00018 0.00000 0.01351 0.01354 2.02401 A33 1.26246 0.00006 0.00000 0.01211 0.01221 1.27466 A34 1.47033 -0.00009 0.00000 0.00043 0.00040 1.47073 A35 1.54525 0.00007 0.00000 0.00054 0.00056 1.54580 A36 0.79343 0.00017 0.00000 0.00186 0.00179 0.79522 A37 1.35749 0.00020 0.00000 -0.00462 -0.00462 1.35287 A38 0.87231 -0.00056 0.00000 0.00192 0.00193 0.87425 A39 1.01762 0.00006 0.00000 0.00424 0.00417 1.02179 A40 2.09725 -0.00043 0.00000 0.00695 0.00685 2.10410 A41 1.56770 0.00020 0.00000 0.01125 0.01118 1.57888 A42 0.90508 -0.00053 0.00000 0.00880 0.00873 0.91381 A43 1.03763 -0.00043 0.00000 0.00663 0.00663 1.04425 A44 0.73495 0.00008 0.00000 0.00744 0.00746 0.74241 A45 2.30822 -0.00015 0.00000 0.01992 0.01988 2.32810 A46 1.09543 0.00007 0.00000 0.00598 0.00593 1.10136 A47 1.07253 -0.00006 0.00000 -0.00088 -0.00110 1.07143 A48 1.90952 -0.00035 0.00000 0.00957 0.00934 1.91886 A49 0.78847 -0.00022 0.00000 -0.00446 -0.00458 0.78389 A50 1.28628 0.00024 0.00000 0.01111 0.01115 1.29743 A51 2.08273 0.00006 0.00000 -0.02651 -0.02672 2.05601 A52 1.71125 -0.00034 0.00000 0.00344 0.00332 1.71457 A53 1.70670 -0.00009 0.00000 0.01151 0.01144 1.71814 A54 2.42028 -0.00004 0.00000 -0.03479 -0.03486 2.38542 A55 2.00357 0.00020 0.00000 0.00838 0.00831 2.01188 A56 2.09020 -0.00001 0.00000 0.00508 0.00489 2.09509 A57 2.09919 -0.00011 0.00000 -0.00542 -0.00536 2.09384 A58 0.79921 -0.00040 0.00000 0.01918 0.01932 0.81853 A59 1.92896 -0.00031 0.00000 -0.01070 -0.01068 1.91827 A60 0.76030 0.00012 0.00000 0.00312 0.00313 0.76343 A61 2.05682 0.00015 0.00000 -0.00897 -0.00894 2.04788 A62 1.26827 0.00007 0.00000 0.02499 0.02501 1.29328 A63 2.35635 -0.00029 0.00000 -0.00885 -0.00882 2.34753 A64 1.32799 0.00006 0.00000 -0.00969 -0.00962 1.31837 A65 1.37426 0.00013 0.00000 0.01869 0.01869 1.39295 A66 2.09301 -0.00009 0.00000 0.00504 0.00479 2.09780 A67 2.09460 -0.00001 0.00000 -0.00404 -0.00394 2.09067 A68 2.01258 0.00019 0.00000 -0.00154 -0.00141 2.01117 A69 1.30976 -0.00011 0.00000 0.01120 0.01113 1.32089 D1 0.01052 -0.00004 0.00000 -0.01221 -0.01218 -0.00166 D2 -2.95031 -0.00020 0.00000 -0.01361 -0.01344 -2.96375 D3 -1.89004 -0.00011 0.00000 0.00748 0.00744 -1.88260 D4 2.97952 -0.00023 0.00000 -0.01663 -0.01665 2.96287 D5 0.01870 -0.00039 0.00000 -0.01804 -0.01792 0.00078 D6 1.07896 -0.00030 0.00000 0.00305 0.00296 1.08193 D7 -2.71443 0.00014 0.00000 -0.01022 -0.01019 -2.72462 D8 0.00315 -0.00018 0.00000 0.00167 0.00166 0.00481 D9 1.96831 -0.00002 0.00000 -0.01069 -0.01061 1.95770 D10 0.60254 0.00031 0.00000 -0.00603 -0.00594 0.59661 D11 -2.96305 -0.00002 0.00000 0.00587 0.00591 -2.95714 D12 -0.99790 0.00015 0.00000 -0.00649 -0.00636 -1.00426 D13 -2.34935 -0.00010 0.00000 -0.00413 -0.00416 -2.35350 D14 2.96146 0.00013 0.00000 0.00461 0.00467 2.96613 D15 -1.92652 0.00037 0.00000 0.01824 0.01826 -1.90826 D16 2.17656 0.00042 0.00000 0.00128 0.00131 2.17786 D17 -0.64087 0.00051 0.00000 0.02966 0.02958 -0.61129 D18 2.92093 0.00036 0.00000 0.02790 0.02780 2.94873 D19 1.01259 0.00044 0.00000 0.03233 0.03229 1.04488 D20 0.94055 0.00029 0.00000 0.03922 0.03906 0.97961 D21 2.68440 0.00026 0.00000 0.02783 0.02787 2.71227 D22 -0.03699 0.00011 0.00000 0.02607 0.02609 -0.01090 D23 -1.94533 0.00019 0.00000 0.03051 0.03058 -1.91475 D24 -2.01737 0.00004 0.00000 0.03739 0.03735 -1.98002 D25 -1.30027 0.00036 0.00000 0.00443 0.00444 -1.29583 D26 2.26153 0.00021 0.00000 0.00267 0.00265 2.26418 D27 0.35319 0.00029 0.00000 0.00711 0.00714 0.36033 D28 0.28115 0.00014 0.00000 0.01400 0.01392 0.29507 D29 -1.42693 0.00029 0.00000 0.00801 0.00828 -1.41865 D30 2.13487 0.00014 0.00000 0.00625 0.00650 2.14137 D31 0.22653 0.00022 0.00000 0.01068 0.01099 0.23752 D32 0.15449 0.00007 0.00000 0.01757 0.01776 0.17225 D33 -2.29735 0.00022 0.00000 -0.01662 -0.01662 -2.31397 D34 -2.86374 -0.00011 0.00000 -0.01264 -0.01265 -2.87639 D35 2.45243 -0.00019 0.00000 -0.00012 -0.00007 2.45236 D36 -3.08124 0.00014 0.00000 0.00057 0.00069 -3.08055 D37 1.34044 0.00007 0.00000 -0.00588 -0.00588 1.33456 D38 2.01120 0.00034 0.00000 -0.01833 -0.01833 1.99287 D39 1.44482 0.00001 0.00000 -0.01435 -0.01436 1.43045 D40 0.47780 -0.00007 0.00000 -0.00183 -0.00179 0.47601 D41 1.22731 0.00026 0.00000 -0.00113 -0.00102 1.22629 D42 -0.63419 0.00019 0.00000 -0.00759 -0.00759 -0.64178 D43 -3.11876 -0.00005 0.00000 -0.01364 -0.01371 -3.13247 D44 2.59804 -0.00038 0.00000 -0.00966 -0.00974 2.58830 D45 1.63102 -0.00046 0.00000 0.00286 0.00283 1.63386 D46 2.38053 -0.00013 0.00000 0.00355 0.00360 2.38413 D47 0.51904 -0.00020 0.00000 -0.00291 -0.00297 0.51606 D48 -2.47122 0.00022 0.00000 -0.01738 -0.01741 -2.48863 D49 1.65025 0.00039 0.00000 -0.01742 -0.01734 1.63291 D50 2.49248 0.00029 0.00000 -0.01264 -0.01235 2.48013 D51 -1.07362 0.00040 0.00000 0.01257 0.01260 -1.06102 D52 3.08507 -0.00019 0.00000 0.01183 0.01197 3.09705 D53 -0.61052 -0.00031 0.00000 0.00332 0.00335 -0.60717 D54 -1.07497 -0.00009 0.00000 -0.00012 0.00015 -1.07482 D55 2.59922 0.00003 0.00000 -0.00006 -0.00008 2.59914 D56 -2.81628 0.00020 0.00000 0.00950 0.00949 -2.80679 D57 3.06464 -0.00015 0.00000 0.01315 0.01317 3.07781 D58 -1.67371 -0.00004 0.00000 0.01587 0.01596 -1.65775 D59 2.60850 -0.00012 0.00000 0.00669 0.00666 2.61516 D60 -2.05612 -0.00006 0.00000 -0.00852 -0.00843 -2.06455 D61 1.32268 -0.00053 0.00000 -0.01156 -0.01155 1.31114 D62 -2.21825 -0.00044 0.00000 -0.01046 -0.01042 -2.22867 D63 -0.55279 -0.00030 0.00000 -0.00221 -0.00211 -0.55490 D64 -0.82451 -0.00046 0.00000 -0.00416 -0.00407 -0.82857 D65 -0.88699 0.00020 0.00000 -0.00677 -0.00669 -0.89369 D66 -1.08950 -0.00048 0.00000 -0.01028 -0.01029 -1.09979 D67 -0.58976 -0.00029 0.00000 -0.00103 -0.00105 -0.59081 D68 -1.69755 0.00044 0.00000 -0.01460 -0.01458 -1.71212 D69 -2.19146 0.00032 0.00000 -0.01046 -0.01052 -2.20198 D70 3.08583 -0.00001 0.00000 -0.01036 -0.01040 3.07543 D71 -0.70510 0.00020 0.00000 -0.02738 -0.02694 -0.73204 D72 0.39661 -0.00014 0.00000 0.00109 0.00111 0.39772 D73 0.33888 -0.00025 0.00000 0.00313 0.00310 0.34198 D74 -1.41628 -0.00002 0.00000 0.01991 0.01993 -1.39635 D75 2.17149 -0.00029 0.00000 0.02166 0.02169 2.19318 D76 0.39632 0.00012 0.00000 0.00698 0.00702 0.40334 D77 0.33859 0.00001 0.00000 0.00902 0.00901 0.34760 D78 -1.41656 0.00023 0.00000 0.02580 0.02584 -1.39072 D79 2.17121 -0.00004 0.00000 0.02755 0.02760 2.19881 D80 -0.01191 0.00047 0.00000 -0.00605 -0.00606 -0.01797 D81 -0.06964 0.00036 0.00000 -0.00401 -0.00407 -0.07371 D82 -1.82479 0.00059 0.00000 0.01277 0.01276 -1.81204 D83 1.76298 0.00032 0.00000 0.01452 0.01451 1.77749 D84 -0.46675 0.00035 0.00000 -0.00256 -0.00254 -0.46929 D85 -0.52448 0.00024 0.00000 -0.00052 -0.00055 -0.52503 D86 -2.27963 0.00047 0.00000 0.01626 0.01628 -2.26335 D87 1.30814 0.00020 0.00000 0.01801 0.01804 1.32618 D88 -1.78929 0.00026 0.00000 -0.01727 -0.01728 -1.80656 D89 -1.84702 0.00015 0.00000 -0.01523 -0.01529 -1.86230 D90 2.68101 0.00038 0.00000 0.00155 0.00154 2.68256 D91 -0.01440 0.00011 0.00000 0.00330 0.00330 -0.01110 D92 1.81876 0.00004 0.00000 -0.03902 -0.03895 1.77980 D93 1.76103 -0.00007 0.00000 -0.03699 -0.03697 1.72406 D94 0.00587 0.00016 0.00000 -0.02021 -0.02014 -0.01426 D95 -2.68954 -0.00011 0.00000 -0.01845 -0.01838 -2.70792 D96 -0.61854 -0.00012 0.00000 -0.00089 -0.00094 -0.61948 D97 -0.84193 -0.00024 0.00000 -0.00940 -0.00949 -0.85142 D98 1.50158 -0.00057 0.00000 -0.02415 -0.02424 1.47734 D99 -2.06614 -0.00036 0.00000 -0.02654 -0.02664 -2.09278 Item Value Threshold Converged? Maximum Force 0.003734 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.096928 0.001800 NO RMS Displacement 0.013202 0.001200 NO Predicted change in Energy=-1.915829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330450 1.915882 0.326456 2 1 0 -0.770495 1.885389 0.353243 3 6 0 0.962846 3.154975 0.455010 4 1 0 0.335065 4.052289 0.576442 5 6 0 1.041324 0.785447 -0.036663 6 1 0 2.083787 0.638107 0.282597 7 1 0 0.507856 -0.137916 -0.301664 8 6 0 2.319347 3.293422 0.222955 9 1 0 3.026233 2.491775 0.487590 10 1 0 2.764835 4.296185 0.150190 11 6 0 1.746361 1.436140 -1.926490 12 1 0 2.335439 0.512631 -2.030981 13 1 0 0.727754 1.392098 -2.337554 14 6 0 2.386365 2.653938 -1.796984 15 1 0 1.884775 3.579279 -2.116588 16 1 0 3.485102 2.695360 -1.788219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101693 0.000000 3 C 1.397068 2.150970 0.000000 4 H 2.150988 2.442854 1.101829 0.000000 5 C 1.383864 2.155130 2.421273 3.398081 0.000000 6 H 2.169983 3.115707 2.760590 3.847209 1.100166 7 H 2.155017 2.481300 3.409209 4.284712 1.098824 8 C 2.421578 3.398036 1.383153 2.153649 2.826780 9 H 2.761316 3.847194 2.167594 3.112151 2.669506 10 H 3.409273 4.283891 2.154632 2.478902 3.915442 11 C 2.703835 3.425430 3.039709 3.885958 2.119417 12 H 3.398030 4.149194 3.878936 4.830045 2.393004 13 H 2.743929 3.119050 3.310802 3.965122 2.400094 14 C 3.046393 3.896140 2.710890 3.434585 2.898125 15 H 3.339354 4.002473 2.764617 3.142890 3.583713 16 H 3.877018 4.832393 3.406626 4.166007 3.561990 6 7 8 9 10 6 H 0.000000 7 H 1.851252 0.000000 8 C 2.666410 3.915458 0.000000 9 H 2.089572 3.725644 1.101072 0.000000 10 H 3.723290 4.995936 1.099676 1.854201 0.000000 11 C 2.372926 2.579071 2.897917 2.929202 3.678280 12 H 2.330604 2.598808 3.579565 3.276799 4.388299 13 H 3.045081 2.556197 3.564324 3.804436 4.332700 14 C 2.912007 3.682286 2.119808 2.378026 2.575209 15 H 3.800814 4.359747 2.396670 3.044230 2.535102 16 H 3.237940 4.370503 2.400310 2.330518 2.615120 11 12 13 14 15 11 C 0.000000 12 H 1.100364 0.000000 13 H 1.099306 1.857983 0.000000 14 C 1.381813 2.154656 2.153009 0.000000 15 H 2.156001 3.100767 2.484207 1.099998 0.000000 16 H 2.151273 2.478905 3.098908 1.099553 1.857468 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 -1.259331 -0.687553 -0.288238 2 1 0 -1.847889 -1.206175 -1.061773 3 6 0 -1.246139 0.709452 -0.290448 4 1 0 -1.823654 1.236554 -1.066764 5 6 0 -0.397111 -1.408690 0.518990 6 1 0 -0.099284 -1.039337 1.511585 7 1 0 -0.297361 -2.494710 0.384736 8 6 0 -0.370946 1.417962 0.512773 9 1 0 -0.092051 1.050223 1.512445 10 1 0 -0.246439 2.500939 0.368046 11 6 0 1.444294 -0.704916 -0.259377 12 1 0 1.991905 -1.270943 0.509086 13 1 0 1.267804 -1.242733 -1.201756 14 6 0 1.464195 0.676693 -0.246413 15 1 0 1.317221 1.240881 -1.179198 16 1 0 2.019975 1.207612 0.539876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735158 3.8616379 2.4590628 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2137206314 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111688138481 A.U. after 14 cycles Convg = 0.7742D-08 -V/T = 1.0052 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 0.001330686 -0.001613579 -0.000111950 2 1 0.000062682 -0.000360616 0.000052590 3 6 0.000931913 0.000266023 -0.000391552 4 1 0.000192906 0.000092622 0.000040394 5 6 -0.001484680 0.001698485 -0.000025847 6 1 0.000229353 0.000077815 0.000143950 7 1 -0.000115024 0.000126122 -0.000115932 8 6 -0.000789699 0.000195004 0.000033002 9 1 -0.000034897 0.000254193 -0.000536397 10 1 -0.000202290 -0.000562866 0.000110999 11 6 -0.000848847 -0.001495323 0.000043874 12 1 -0.000063700 0.000048024 0.000269151 13 1 -0.000206254 -0.000113571 -0.000407466 14 6 0.000533182 0.001393892 0.000588570 15 1 -0.000065326 -0.000302973 0.000008553 16 1 0.000529994 0.000296749 0.000298060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698485 RMS 0.000623298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001588346 RMS 0.000196637 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06191 -0.00047 0.00215 0.00401 0.00519 Eigenvalues --- 0.00610 0.00704 0.00726 0.00843 0.00871 Eigenvalues --- 0.01085 0.01292 0.01496 0.01619 0.01667 Eigenvalues --- 0.01714 0.01989 0.02089 0.02292 0.02330 Eigenvalues --- 0.02598 0.03340 0.03537 0.04243 0.04793 Eigenvalues --- 0.05058 0.05654 0.08678 0.17653 0.21586 Eigenvalues --- 0.24819 0.27349 0.28110 0.29473 0.32553 Eigenvalues --- 0.33898 0.36547 0.40486 0.41527 0.51949 Eigenvalues --- 0.53713 0.67113 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R3 R21 1 0.32839 0.30986 -0.24626 -0.20669 0.19467 R24 D10 R23 R20 D90 1 0.18781 -0.16068 0.14625 0.14574 0.14378 RFO step: Lambda0=5.065195978D-09 Lambda=-4.89138502D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.02170782 RMS(Int)= 0.00064123 Iteration 2 RMS(Cart)= 0.00046856 RMS(Int)= 0.00034239 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00034239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08190 -0.00005 0.00000 0.00077 0.00077 2.08267 R2 2.64008 0.00036 0.00000 -0.00286 -0.00279 2.63728 R3 2.61512 -0.00159 0.00000 -0.01898 -0.01880 2.59633 R4 5.10951 -0.00047 0.00000 0.06126 0.06084 5.17035 R5 5.18528 -0.00004 0.00000 0.05341 0.05342 5.23869 R6 2.08216 -0.00003 0.00000 -0.00023 -0.00023 2.08192 R7 2.61378 -0.00068 0.00000 -0.00445 -0.00495 2.60883 R8 5.74422 -0.00005 0.00000 -0.00803 -0.00829 5.73593 R9 6.25651 0.00029 0.00000 -0.00045 -0.00036 6.25615 R10 5.22437 -0.00012 0.00000 0.03834 0.03900 5.26337 R11 2.07901 0.00031 0.00000 0.00008 0.00096 2.07997 R12 2.07648 -0.00002 0.00000 0.00032 0.00032 2.07680 R13 4.00512 -0.00014 0.00000 0.06326 0.06288 4.06800 R14 4.52212 0.00006 0.00000 0.02114 0.02131 4.54343 R15 4.53552 0.00004 0.00000 0.00241 0.00268 4.53820 R16 4.48418 -0.00010 0.00000 -0.03982 -0.04012 4.44406 R17 2.08072 -0.00018 0.00000 0.00119 0.00159 2.08231 R18 2.07809 -0.00034 0.00000 -0.00135 -0.00100 2.07709 R19 4.00586 -0.00014 0.00000 -0.06028 -0.06047 3.94539 R20 4.52905 -0.00002 0.00000 0.03697 0.03662 4.56567 R21 4.53593 0.00001 0.00000 -0.06821 -0.06814 4.46779 R22 5.53539 0.00016 0.00000 0.01236 0.01302 5.54840 R23 4.49382 -0.00026 0.00000 0.04785 0.04775 4.54157 R24 4.86644 -0.00035 0.00000 -0.12251 -0.12300 4.74344 R25 2.07939 -0.00017 0.00000 -0.00045 -0.00026 2.07913 R26 2.07739 0.00018 0.00000 -0.00408 -0.00412 2.07327 R27 2.61125 0.00100 0.00000 0.00373 0.00273 2.61398 R28 2.07870 -0.00017 0.00000 -0.00118 -0.00056 2.07813 R29 2.07785 0.00043 0.00000 0.00168 0.00166 2.07951 A1 2.06538 0.00005 0.00000 -0.00788 -0.00752 2.05786 A2 2.09106 -0.00020 0.00000 0.00565 0.00554 2.09660 A3 2.13964 -0.00010 0.00000 0.05664 0.05664 2.19628 A4 1.73455 -0.00014 0.00000 0.06144 0.06144 1.79599 A5 2.11311 0.00015 0.00000 0.00589 0.00535 2.11846 A6 2.06523 0.00020 0.00000 -0.00310 -0.00294 2.06229 A7 2.11446 -0.00001 0.00000 0.00222 0.00225 2.11671 A8 1.77367 0.00003 0.00000 0.01095 0.01052 1.78418 A9 2.08950 -0.00018 0.00000 -0.00057 -0.00083 2.08868 A10 2.33742 0.00004 0.00000 -0.01194 -0.01193 2.32549 A11 2.07845 0.00002 0.00000 -0.00426 -0.00411 2.07435 A12 1.73912 -0.00006 0.00000 -0.01896 -0.01837 1.72075 A13 1.23700 0.00019 0.00000 -0.02075 -0.02095 1.21605 A14 1.55222 0.00018 0.00000 -0.01968 -0.01993 1.53229 A15 0.75549 0.00014 0.00000 -0.00799 -0.00825 0.74724 A16 0.82415 0.00012 0.00000 -0.00989 -0.01005 0.81410 A17 2.11765 -0.00001 0.00000 0.01204 0.01225 2.12989 A18 2.09477 -0.00010 0.00000 -0.00397 -0.00430 2.09047 A19 2.20136 0.00027 0.00000 0.00437 0.00336 2.20472 A20 2.00146 0.00005 0.00000 -0.00416 -0.00408 1.99737 A21 1.28090 -0.00007 0.00000 -0.06776 -0.06752 1.21338 A22 2.02177 -0.00003 0.00000 -0.05694 -0.05721 1.96456 A23 1.77670 -0.00011 0.00000 0.03169 0.03154 1.80824 A24 1.53655 -0.00003 0.00000 0.04697 0.04698 1.58353 A25 1.48847 -0.00016 0.00000 0.01826 0.01855 1.50702 A26 0.79613 0.00000 0.00000 -0.00031 -0.00051 0.79562 A27 2.11347 -0.00006 0.00000 -0.02162 -0.02284 2.09063 A28 2.09402 0.00002 0.00000 -0.00002 -0.00018 2.09384 A29 1.73217 0.00010 0.00000 0.01862 0.01878 1.75096 A30 2.20427 0.00021 0.00000 0.02823 0.02839 2.23266 A31 2.00393 0.00001 0.00000 0.00821 0.00889 2.01282 A32 2.02401 -0.00007 0.00000 0.05442 0.05418 2.07820 A33 1.27466 -0.00005 0.00000 0.05843 0.05866 1.33332 A34 1.47073 0.00003 0.00000 -0.02442 -0.02423 1.44650 A35 1.54580 -0.00011 0.00000 -0.04720 -0.04716 1.49865 A36 0.79522 0.00004 0.00000 0.00567 0.00555 0.80077 A37 1.35287 0.00011 0.00000 -0.03564 -0.03622 1.31664 A38 0.87425 -0.00021 0.00000 -0.00584 -0.00577 0.86848 A39 1.02179 -0.00012 0.00000 -0.01096 -0.01125 1.01053 A40 2.10410 -0.00019 0.00000 -0.03344 -0.03357 2.07053 A41 1.57888 -0.00004 0.00000 -0.00375 -0.00400 1.57487 A42 0.91381 -0.00020 0.00000 -0.00313 -0.00328 0.91052 A43 1.04425 -0.00017 0.00000 0.00666 0.00673 1.05098 A44 0.74241 -0.00016 0.00000 -0.00538 -0.00574 0.73667 A45 2.32810 -0.00013 0.00000 -0.03873 -0.03892 2.28919 A46 1.10136 -0.00012 0.00000 -0.00391 -0.00401 1.09734 A47 1.07143 -0.00009 0.00000 0.00037 -0.00001 1.07141 A48 1.91886 -0.00023 0.00000 0.00576 0.00497 1.92383 A49 0.78389 -0.00010 0.00000 0.00860 0.00904 0.79293 A50 1.29743 0.00005 0.00000 -0.04130 -0.04109 1.25634 A51 2.05601 0.00012 0.00000 -0.02859 -0.02911 2.02691 A52 1.71457 -0.00019 0.00000 0.02323 0.02329 1.73786 A53 1.71814 0.00003 0.00000 -0.03611 -0.03606 1.68207 A54 2.38542 -0.00001 0.00000 -0.00379 -0.00440 2.38102 A55 2.01188 0.00002 0.00000 0.01041 0.00978 2.02166 A56 2.09509 0.00003 0.00000 0.00013 -0.00028 2.09481 A57 2.09384 -0.00002 0.00000 0.00723 0.00740 2.10124 A58 0.81853 -0.00024 0.00000 -0.00247 -0.00261 0.81592 A59 1.91827 -0.00014 0.00000 -0.00576 -0.00575 1.91252 A60 0.76343 -0.00004 0.00000 0.01213 0.01175 0.77519 A61 2.04788 0.00009 0.00000 0.04955 0.04884 2.09673 A62 1.29328 0.00001 0.00000 0.00792 0.00794 1.30123 A63 2.34753 -0.00018 0.00000 0.00985 0.01003 2.35756 A64 1.31837 0.00013 0.00000 0.04722 0.04756 1.36593 A65 1.39295 -0.00006 0.00000 -0.02052 -0.02048 1.37247 A66 2.09780 -0.00010 0.00000 -0.03188 -0.03220 2.06560 A67 2.09067 0.00019 0.00000 0.00826 0.00784 2.09850 A68 2.01117 -0.00006 0.00000 0.00989 0.01004 2.02121 A69 1.32089 -0.00010 0.00000 -0.02552 -0.02607 1.29482 D1 -0.00166 0.00000 0.00000 -0.05327 -0.05328 -0.05495 D2 -2.96375 -0.00009 0.00000 -0.04401 -0.04382 -3.00757 D3 -1.88260 -0.00003 0.00000 -0.03621 -0.03671 -1.91931 D4 2.96287 -0.00006 0.00000 -0.02920 -0.02955 2.93332 D5 0.00078 -0.00014 0.00000 -0.01994 -0.02008 -0.01930 D6 1.08193 -0.00009 0.00000 -0.01214 -0.01297 1.06895 D7 -2.72462 0.00013 0.00000 0.01932 0.01926 -2.70536 D8 0.00481 -0.00004 0.00000 0.02941 0.02942 0.03423 D9 1.95770 0.00006 0.00000 0.10171 0.10159 2.05929 D10 0.59661 0.00016 0.00000 -0.00375 -0.00369 0.59292 D11 -2.95714 -0.00001 0.00000 0.00634 0.00647 -2.95068 D12 -1.00426 0.00009 0.00000 0.07865 0.07864 -0.92562 D13 -2.35350 0.00000 0.00000 0.02331 0.02364 -2.32987 D14 2.96613 0.00002 0.00000 0.00455 0.00399 2.97012 D15 -1.90826 0.00012 0.00000 -0.02842 -0.02836 -1.93662 D16 2.17786 0.00019 0.00000 -0.01120 -0.01141 2.16645 D17 -0.61129 0.00009 0.00000 -0.04732 -0.04728 -0.65856 D18 2.94873 0.00016 0.00000 -0.01199 -0.01231 2.93642 D19 1.04488 0.00010 0.00000 0.02405 0.02383 1.06870 D20 0.97961 0.00011 0.00000 0.03496 0.03510 1.01471 D21 2.71227 -0.00003 0.00000 -0.03769 -0.03746 2.67481 D22 -0.01090 0.00004 0.00000 -0.00236 -0.00250 -0.01340 D23 -1.91475 -0.00002 0.00000 0.03369 0.03364 -1.88111 D24 -1.98002 -0.00001 0.00000 0.04460 0.04491 -1.93511 D25 -1.29583 0.00010 0.00000 -0.06089 -0.06050 -1.35634 D26 2.26418 0.00017 0.00000 -0.02556 -0.02554 2.23864 D27 0.36033 0.00011 0.00000 0.01049 0.01060 0.37093 D28 0.29507 0.00012 0.00000 0.02140 0.02187 0.31694 D29 -1.41865 0.00005 0.00000 -0.05622 -0.05581 -1.47446 D30 2.14137 0.00012 0.00000 -0.02089 -0.02085 2.12052 D31 0.23752 0.00006 0.00000 0.01516 0.01529 0.25281 D32 0.17225 0.00007 0.00000 0.02607 0.02656 0.19881 D33 -2.31397 0.00015 0.00000 0.00561 0.00538 -2.30859 D34 -2.87639 -0.00003 0.00000 0.00412 0.00455 -2.87184 D35 2.45236 -0.00004 0.00000 -0.00213 -0.00221 2.45014 D36 -3.08055 -0.00003 0.00000 -0.02134 -0.02120 -3.10175 D37 1.33456 -0.00001 0.00000 -0.02759 -0.02743 1.30713 D38 1.99287 0.00022 0.00000 0.02548 0.02510 2.01797 D39 1.43045 0.00004 0.00000 0.02400 0.02427 1.45472 D40 0.47601 0.00004 0.00000 0.01774 0.01751 0.49352 D41 1.22629 0.00004 0.00000 -0.00146 -0.00148 1.22481 D42 -0.64178 0.00006 0.00000 -0.00771 -0.00771 -0.64949 D43 -3.13247 0.00009 0.00000 0.04781 0.04731 -3.08516 D44 2.58830 -0.00009 0.00000 0.04632 0.04648 2.63477 D45 1.63386 -0.00010 0.00000 0.04007 0.03971 1.67357 D46 2.38413 -0.00009 0.00000 0.02086 0.02073 2.40486 D47 0.51606 -0.00007 0.00000 0.01461 0.01449 0.53056 D48 -2.48863 0.00013 0.00000 0.01319 0.01312 -2.47551 D49 1.63291 0.00021 0.00000 0.02829 0.02830 1.66121 D50 2.48013 0.00014 0.00000 0.04671 0.04638 2.52651 D51 -1.06102 0.00000 0.00000 -0.04844 -0.04856 -1.10958 D52 3.09705 -0.00021 0.00000 -0.04211 -0.04240 3.05465 D53 -0.60717 -0.00021 0.00000 -0.02243 -0.02234 -0.62952 D54 -1.07482 -0.00017 0.00000 -0.02605 -0.02606 -1.10088 D55 2.59914 0.00006 0.00000 -0.00465 -0.00458 2.59455 D56 -2.80679 -0.00008 0.00000 -0.01145 -0.01164 -2.81843 D57 3.07781 -0.00016 0.00000 -0.03561 -0.03539 3.04242 D58 -1.65775 -0.00003 0.00000 -0.01473 -0.01448 -1.67223 D59 2.61516 0.00000 0.00000 -0.01136 -0.01112 2.60404 D60 -2.06455 0.00012 0.00000 0.03669 0.03671 -2.02784 D61 1.31114 -0.00010 0.00000 0.05361 0.05268 1.36382 D62 -2.22867 -0.00016 0.00000 0.01858 0.01767 -2.21100 D63 -0.55490 -0.00015 0.00000 0.02110 0.02107 -0.53383 D64 -0.82857 -0.00031 0.00000 -0.00928 -0.00952 -0.83810 D65 -0.89369 0.00011 0.00000 -0.01957 -0.01983 -0.91352 D66 -1.09979 -0.00011 0.00000 -0.03097 -0.03063 -1.13042 D67 -0.59081 0.00004 0.00000 -0.02203 -0.02182 -0.61264 D68 -1.71212 0.00025 0.00000 -0.01747 -0.01738 -1.72950 D69 -2.20198 0.00008 0.00000 -0.03002 -0.02970 -2.23168 D70 3.07543 0.00012 0.00000 -0.01586 -0.01603 3.05940 D71 -0.73204 0.00020 0.00000 -0.06823 -0.06761 -0.79965 D72 0.39772 -0.00018 0.00000 0.00899 0.00894 0.40666 D73 0.34198 -0.00020 0.00000 0.01420 0.01436 0.35634 D74 -1.39635 -0.00016 0.00000 -0.03356 -0.03347 -1.42982 D75 2.19318 -0.00023 0.00000 -0.00128 -0.00150 2.19169 D76 0.40334 -0.00013 0.00000 0.00614 0.00601 0.40936 D77 0.34760 -0.00014 0.00000 0.01135 0.01143 0.35903 D78 -1.39072 -0.00010 0.00000 -0.03641 -0.03640 -1.42712 D79 2.19881 -0.00017 0.00000 -0.00413 -0.00442 2.19438 D80 -0.01797 0.00011 0.00000 0.03307 0.03288 0.01490 D81 -0.07371 0.00009 0.00000 0.03828 0.03830 -0.03542 D82 -1.81204 0.00013 0.00000 -0.00948 -0.00954 -1.82157 D83 1.77749 0.00006 0.00000 0.02280 0.02244 1.79993 D84 -0.46929 0.00002 0.00000 0.01823 0.01857 -0.45071 D85 -0.52503 0.00000 0.00000 0.02344 0.02399 -0.50103 D86 -2.26335 0.00004 0.00000 -0.02432 -0.02384 -2.28719 D87 1.32618 -0.00003 0.00000 0.00796 0.00813 1.33431 D88 -1.80656 0.00007 0.00000 0.05293 0.05308 -1.75349 D89 -1.86230 0.00005 0.00000 0.05814 0.05850 -1.80381 D90 2.68256 0.00009 0.00000 0.01038 0.01067 2.69322 D91 -0.01110 0.00003 0.00000 0.04266 0.04264 0.03154 D92 1.77980 0.00000 0.00000 0.00496 0.00488 1.78468 D93 1.72406 -0.00002 0.00000 0.01017 0.01030 1.73436 D94 -0.01426 0.00002 0.00000 -0.03759 -0.03753 -0.05180 D95 -2.70792 -0.00005 0.00000 -0.00531 -0.00556 -2.71348 D96 -0.61948 0.00015 0.00000 0.03035 0.03070 -0.58878 D97 -0.85142 0.00016 0.00000 -0.00578 -0.00593 -0.85735 D98 1.47734 -0.00001 0.00000 0.02585 0.02510 1.50245 D99 -2.09278 0.00012 0.00000 -0.00481 -0.00540 -2.09818 Item Value Threshold Converged? Maximum Force 0.001588 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.134620 0.001800 NO RMS Displacement 0.021672 0.001200 NO Predicted change in Energy=-1.135578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328189 1.909403 0.342290 2 1 0 -0.770649 1.888868 0.424481 3 6 0 0.968368 3.144705 0.451256 4 1 0 0.344216 4.045891 0.561048 5 6 0 1.012598 0.779911 -0.036497 6 1 0 2.064126 0.613260 0.242782 7 1 0 0.458560 -0.135124 -0.288575 8 6 0 2.320300 3.275648 0.204270 9 1 0 3.013845 2.479249 0.518839 10 1 0 2.766106 4.275476 0.105643 11 6 0 1.773068 1.450719 -1.935386 12 1 0 2.375758 0.532625 -2.001495 13 1 0 0.757725 1.386663 -2.346076 14 6 0 2.394961 2.678280 -1.794860 15 1 0 1.866589 3.575027 -2.149834 16 1 0 3.493284 2.744398 -1.778548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102099 0.000000 3 C 1.395590 2.145233 0.000000 4 H 2.147717 2.431938 1.101706 0.000000 5 C 1.373916 2.149942 2.414976 3.386800 0.000000 6 H 2.168725 3.113862 2.766290 3.852575 1.100673 7 H 2.143613 2.473044 3.400666 4.267999 1.098995 8 C 2.419541 3.394940 1.380531 2.150691 2.827853 9 H 2.751116 3.831429 2.152063 3.095653 2.683493 10 H 3.405545 4.278573 2.151732 2.475006 3.913306 11 C 2.736032 3.497347 3.035323 3.874108 2.152690 12 H 3.403143 4.198170 3.849635 4.799669 2.404282 13 H 2.772196 3.203767 3.310611 3.961546 2.401512 14 C 3.070851 3.945850 2.701436 3.409724 2.933696 15 H 3.369222 4.052808 2.785255 3.144553 3.606683 16 H 3.900384 4.875078 3.392266 4.133306 3.612167 6 7 8 9 10 6 H 0.000000 7 H 1.849395 0.000000 8 C 2.674961 3.916929 0.000000 9 H 2.111892 3.743841 1.101913 0.000000 10 H 3.731408 4.993352 1.099148 1.859715 0.000000 11 C 2.351695 2.637198 2.864953 2.936089 3.623696 12 H 2.267244 2.656244 3.520319 3.247858 4.312926 13 H 3.001170 2.576557 3.537537 3.806778 4.288328 14 C 2.919887 3.732798 2.087808 2.403296 2.510119 15 H 3.812571 4.383155 2.416047 3.104632 2.527238 16 H 3.266499 4.440857 2.364251 2.361811 2.534395 11 12 13 14 15 11 C 0.000000 12 H 1.100228 0.000000 13 H 1.097128 1.861759 0.000000 14 C 1.383258 2.155667 2.157001 0.000000 15 H 2.137151 3.088278 2.461102 1.099700 0.000000 16 H 2.158089 2.488073 3.106254 1.100432 1.863849 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 -1.392969 -0.402068 -0.283466 2 1 0 -2.120130 -0.754067 -1.033104 3 6 0 -1.059965 0.953211 -0.282585 4 1 0 -1.497573 1.596653 -1.062481 5 6 0 -0.710815 -1.306855 0.493497 6 1 0 -0.305990 -1.039711 1.481542 7 1 0 -0.868695 -2.383969 0.342860 8 6 0 -0.045879 1.441612 0.516764 9 1 0 0.097638 1.032687 1.529876 10 1 0 0.329287 2.463498 0.364690 11 6 0 1.281587 -0.977956 -0.252313 12 1 0 1.670933 -1.631586 0.542471 13 1 0 0.996919 -1.478416 -1.186226 14 6 0 1.578178 0.373110 -0.244607 15 1 0 1.569110 0.915199 -1.201370 16 1 0 2.227675 0.793394 0.537994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4034131 3.8396556 2.4478149 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2118021303 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112291695469 A.U. after 14 cycles Convg = 0.4538D-08 -V/T = 1.0052 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 -0.003869409 0.004017907 0.003092853 2 1 -0.000407858 -0.000567583 -0.001339796 3 6 -0.002901873 0.003499551 -0.000255244 4 1 -0.000089966 0.000401431 0.000342405 5 6 0.003539049 -0.006927971 -0.000976618 6 1 -0.000125172 0.000503086 0.000770122 7 1 0.000408499 -0.000055749 -0.001169118 8 6 0.002509424 0.001136583 0.000591585 9 1 0.001175549 0.000262807 -0.002933944 10 1 0.000536564 0.000167584 0.001432149 11 6 0.001622927 -0.001680873 0.001814337 12 1 -0.000636175 0.000125364 -0.000510551 13 1 -0.000574443 -0.000088998 -0.001299610 14 6 -0.002018158 -0.002739849 -0.000562107 15 1 0.000982433 0.002055145 0.001444321 16 1 -0.000151389 -0.000108435 -0.000440784 ------------------------------------------------------------------- Cartesian Forces: Max 0.006927971 RMS 0.001931549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005007905 RMS 0.000608904 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06192 0.00085 0.00371 0.00447 0.00602 Eigenvalues --- 0.00691 0.00720 0.00754 0.00855 0.00874 Eigenvalues --- 0.01084 0.01302 0.01493 0.01614 0.01670 Eigenvalues --- 0.01718 0.01992 0.02088 0.02308 0.02347 Eigenvalues --- 0.02639 0.03345 0.03533 0.04224 0.04802 Eigenvalues --- 0.05007 0.05619 0.08694 0.17739 0.21519 Eigenvalues --- 0.24818 0.27235 0.27988 0.29496 0.32560 Eigenvalues --- 0.33981 0.36684 0.40504 0.41535 0.52101 Eigenvalues --- 0.53846 0.67118 Eigenvectors required to have negative eigenvalues: R19 R13 R27 R24 R3 1 0.31935 0.31796 -0.24335 0.20639 -0.20532 R21 D10 R20 D90 R23 1 0.20271 -0.16133 0.14141 0.14136 0.13744 RFO step: Lambda0=4.871799017D-05 Lambda=-1.19869818D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01548977 RMS(Int)= 0.00046179 Iteration 2 RMS(Cart)= 0.00031732 RMS(Int)= 0.00029337 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00029337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08267 0.00032 0.00000 -0.00049 -0.00049 2.08218 R2 2.63728 0.00201 0.00000 0.00353 0.00353 2.64081 R3 2.59633 0.00501 0.00000 0.01288 0.01284 2.60916 R4 5.17035 0.00109 0.00000 -0.02093 -0.02087 5.14948 R5 5.23869 0.00008 0.00000 0.00943 0.00957 5.24826 R6 2.08192 0.00041 0.00000 0.00041 0.00041 2.08233 R7 2.60883 0.00253 0.00000 0.00676 0.00624 2.61506 R8 5.73593 0.00129 0.00000 0.02582 0.02566 5.76159 R9 6.25615 0.00082 0.00000 0.05220 0.05235 6.30850 R10 5.26337 0.00000 0.00000 -0.01635 -0.01589 5.24748 R11 2.07997 -0.00021 0.00000 -0.00083 -0.00044 2.07953 R12 2.07680 0.00011 0.00000 -0.00067 -0.00067 2.07613 R13 4.06800 -0.00007 0.00000 -0.04037 -0.04043 4.02757 R14 4.54343 -0.00097 0.00000 -0.01827 -0.01826 4.52517 R15 4.53820 0.00002 0.00000 0.00439 0.00422 4.54242 R16 4.44406 0.00054 0.00000 0.03203 0.03201 4.47607 R17 2.08231 0.00037 0.00000 -0.00110 -0.00048 2.08183 R18 2.07709 -0.00031 0.00000 -0.00134 -0.00089 2.07620 R19 3.94539 0.00003 0.00000 0.04602 0.04585 3.99123 R20 4.56567 -0.00041 0.00000 -0.02256 -0.02276 4.54291 R21 4.46779 -0.00019 0.00000 0.04401 0.04402 4.51181 R22 5.54840 0.00011 0.00000 -0.03760 -0.03706 5.51134 R23 4.54157 -0.00069 0.00000 -0.06457 -0.06453 4.47704 R24 4.74344 0.00077 0.00000 0.10285 0.10217 4.84561 R25 2.07913 0.00017 0.00000 0.00005 0.00009 2.07922 R26 2.07327 0.00048 0.00000 0.00342 0.00343 2.07671 R27 2.61398 -0.00011 0.00000 0.00061 -0.00046 2.61352 R28 2.07813 0.00107 0.00000 0.00181 0.00211 2.08024 R29 2.07951 -0.00002 0.00000 -0.00040 -0.00050 2.07902 A1 2.05786 0.00040 0.00000 0.00644 0.00683 2.06469 A2 2.09660 -0.00016 0.00000 -0.00452 -0.00475 2.09185 A3 2.19628 -0.00025 0.00000 -0.03250 -0.03246 2.16382 A4 1.79599 -0.00030 0.00000 -0.03334 -0.03326 1.76273 A5 2.11846 -0.00029 0.00000 -0.00389 -0.00414 2.11433 A6 2.06229 -0.00012 0.00000 0.00163 0.00181 2.06410 A7 2.11671 -0.00012 0.00000 0.00093 0.00074 2.11745 A8 1.78418 0.00008 0.00000 -0.00853 -0.00874 1.77545 A9 2.08868 0.00024 0.00000 -0.00105 -0.00108 2.08760 A10 2.32549 0.00025 0.00000 0.01904 0.01909 2.34458 A11 2.07435 0.00019 0.00000 0.01702 0.01720 2.09155 A12 1.72075 0.00010 0.00000 0.01873 0.01905 1.73980 A13 1.21605 -0.00022 0.00000 0.00986 0.00955 1.22560 A14 1.53229 -0.00017 0.00000 0.00605 0.00576 1.53806 A15 0.74724 0.00019 0.00000 0.00629 0.00599 0.75322 A16 0.81410 0.00020 0.00000 0.00586 0.00568 0.81978 A17 2.12989 -0.00068 0.00000 -0.01609 -0.01627 2.11362 A18 2.09047 0.00053 0.00000 0.00729 0.00720 2.09767 A19 2.20472 -0.00082 0.00000 0.00623 0.00619 2.21091 A20 1.99737 0.00047 0.00000 0.00627 0.00655 2.00392 A21 1.21338 0.00062 0.00000 0.04167 0.04176 1.25514 A22 1.96456 0.00059 0.00000 0.03812 0.03815 2.00271 A23 1.80824 -0.00022 0.00000 -0.03340 -0.03339 1.77484 A24 1.58353 -0.00044 0.00000 -0.03634 -0.03639 1.54713 A25 1.50702 -0.00012 0.00000 -0.03014 -0.03007 1.47695 A26 0.79562 0.00022 0.00000 -0.00002 -0.00015 0.79547 A27 2.09063 0.00052 0.00000 0.03070 0.02970 2.12033 A28 2.09384 -0.00010 0.00000 -0.00258 -0.00264 2.09120 A29 1.75096 -0.00042 0.00000 -0.01029 -0.01002 1.74094 A30 2.23266 -0.00040 0.00000 -0.01610 -0.01583 2.21682 A31 2.01282 -0.00024 0.00000 -0.01451 -0.01404 1.99878 A32 2.07820 -0.00024 0.00000 -0.05774 -0.05761 2.02059 A33 1.33332 -0.00054 0.00000 -0.06105 -0.06064 1.27268 A34 1.44650 0.00019 0.00000 0.02413 0.02417 1.47066 A35 1.49865 0.00044 0.00000 0.03783 0.03768 1.53633 A36 0.80077 0.00017 0.00000 -0.00502 -0.00507 0.79570 A37 1.31664 0.00035 0.00000 0.04086 0.04025 1.35689 A38 0.86848 0.00066 0.00000 -0.00092 -0.00100 0.86748 A39 1.01053 0.00082 0.00000 0.01526 0.01495 1.02548 A40 2.07053 0.00055 0.00000 0.01537 0.01536 2.08589 A41 1.57487 0.00016 0.00000 -0.00104 -0.00111 1.57376 A42 0.91052 0.00120 0.00000 -0.00103 -0.00120 0.90933 A43 1.05098 0.00075 0.00000 -0.01005 -0.01012 1.04086 A44 0.73667 0.00050 0.00000 0.00807 0.00770 0.74437 A45 2.28919 0.00066 0.00000 0.01095 0.01082 2.30000 A46 1.09734 -0.00012 0.00000 0.00030 0.00031 1.09766 A47 1.07141 0.00102 0.00000 0.01072 0.01056 1.08197 A48 1.92383 0.00086 0.00000 -0.00262 -0.00281 1.92102 A49 0.79293 0.00072 0.00000 0.00073 0.00120 0.79413 A50 1.25634 -0.00006 0.00000 0.02014 0.02015 1.27649 A51 2.02691 -0.00005 0.00000 0.02021 0.01988 2.04678 A52 1.73786 0.00041 0.00000 -0.01125 -0.01113 1.72673 A53 1.68207 0.00023 0.00000 0.00759 0.00785 1.68992 A54 2.38102 0.00023 0.00000 0.02533 0.02483 2.40585 A55 2.02166 -0.00001 0.00000 -0.00764 -0.00813 2.01352 A56 2.09481 0.00007 0.00000 -0.00150 -0.00162 2.09319 A57 2.10124 -0.00017 0.00000 -0.00169 -0.00146 2.09978 A58 0.81592 0.00114 0.00000 -0.00594 -0.00607 0.80986 A59 1.91252 0.00050 0.00000 0.00441 0.00438 1.91690 A60 0.77519 -0.00008 0.00000 -0.00953 -0.00992 0.76527 A61 2.09673 -0.00042 0.00000 -0.03156 -0.03236 2.06436 A62 1.30123 -0.00027 0.00000 -0.01321 -0.01317 1.28806 A63 2.35756 0.00033 0.00000 -0.00905 -0.00887 2.34870 A64 1.36593 -0.00051 0.00000 -0.03301 -0.03270 1.33323 A65 1.37247 -0.00006 0.00000 0.00957 0.00956 1.38203 A66 2.06560 0.00064 0.00000 0.03180 0.03166 2.09725 A67 2.09850 -0.00023 0.00000 -0.00627 -0.00661 2.09189 A68 2.02121 -0.00039 0.00000 -0.01382 -0.01374 2.00747 A69 1.29482 0.00034 0.00000 0.01872 0.01845 1.31327 D1 -0.05495 0.00059 0.00000 0.04087 0.04087 -0.01407 D2 -3.00757 0.00059 0.00000 0.03182 0.03191 -2.97566 D3 -1.91931 0.00046 0.00000 0.02312 0.02280 -1.89651 D4 2.93332 0.00019 0.00000 0.02591 0.02590 2.95922 D5 -0.01930 0.00019 0.00000 0.01686 0.01694 -0.00237 D6 1.06895 0.00006 0.00000 0.00816 0.00783 1.07678 D7 -2.70536 -0.00056 0.00000 -0.00041 -0.00055 -2.70591 D8 0.03423 0.00048 0.00000 -0.00635 -0.00629 0.02794 D9 2.05929 -0.00045 0.00000 -0.04998 -0.05003 2.00926 D10 0.59292 -0.00020 0.00000 0.01393 0.01366 0.60657 D11 -2.95068 0.00084 0.00000 0.00799 0.00791 -2.94277 D12 -0.92562 -0.00009 0.00000 -0.03564 -0.03583 -0.96145 D13 -2.32987 0.00031 0.00000 -0.01252 -0.01233 -2.34220 D14 2.97012 -0.00002 0.00000 -0.00452 -0.00503 2.96509 D15 -1.93662 0.00043 0.00000 0.00472 0.00458 -1.93204 D16 2.16645 0.00003 0.00000 0.00129 0.00125 2.16770 D17 -0.65856 0.00044 0.00000 0.04439 0.04469 -0.61388 D18 2.93642 0.00007 0.00000 0.01419 0.01405 2.95047 D19 1.06870 -0.00026 0.00000 -0.02221 -0.02220 1.04650 D20 1.01471 -0.00015 0.00000 -0.02744 -0.02738 0.98733 D21 2.67481 0.00049 0.00000 0.03492 0.03529 2.71010 D22 -0.01340 0.00012 0.00000 0.00471 0.00466 -0.00874 D23 -1.88111 -0.00022 0.00000 -0.03168 -0.03159 -1.91270 D24 -1.93511 -0.00011 0.00000 -0.03691 -0.03677 -1.97187 D25 -1.35634 0.00067 0.00000 0.06112 0.06143 -1.29491 D26 2.23864 0.00030 0.00000 0.03091 0.03080 2.26944 D27 0.37093 -0.00004 0.00000 -0.00548 -0.00546 0.36548 D28 0.31694 0.00008 0.00000 -0.01071 -0.01063 0.30630 D29 -1.47446 0.00068 0.00000 0.05883 0.05930 -1.41517 D30 2.12052 0.00031 0.00000 0.02862 0.02866 2.14918 D31 0.25281 -0.00003 0.00000 -0.00777 -0.00759 0.24521 D32 0.19881 0.00009 0.00000 -0.01300 -0.01277 0.18604 D33 -2.30859 -0.00027 0.00000 0.00170 0.00167 -2.30692 D34 -2.87184 0.00008 0.00000 -0.00013 0.00017 -2.87167 D35 2.45014 -0.00032 0.00000 -0.01129 -0.01142 2.43873 D36 -3.10175 -0.00011 0.00000 0.00278 0.00277 -3.09898 D37 1.30713 0.00006 0.00000 0.00746 0.00756 1.31469 D38 2.01797 -0.00040 0.00000 -0.00505 -0.00529 2.01269 D39 1.45472 -0.00005 0.00000 -0.00688 -0.00679 1.44794 D40 0.49352 -0.00045 0.00000 -0.01804 -0.01837 0.47515 D41 1.22481 -0.00024 0.00000 -0.00396 -0.00418 1.22063 D42 -0.64949 -0.00007 0.00000 0.00072 0.00061 -0.64889 D43 -3.08516 -0.00039 0.00000 -0.01948 -0.01964 -3.10480 D44 2.63477 -0.00004 0.00000 -0.02131 -0.02114 2.61364 D45 1.67357 -0.00044 0.00000 -0.03247 -0.03272 1.64085 D46 2.40486 -0.00024 0.00000 -0.01839 -0.01854 2.38633 D47 0.53056 -0.00006 0.00000 -0.01371 -0.01374 0.51681 D48 -2.47551 -0.00040 0.00000 -0.00001 -0.00001 -2.47552 D49 1.66121 -0.00064 0.00000 -0.00790 -0.00806 1.65315 D50 2.52651 -0.00052 0.00000 -0.01580 -0.01607 2.51043 D51 -1.10958 0.00047 0.00000 0.03073 0.03067 -1.07891 D52 3.05465 0.00054 0.00000 0.02514 0.02490 3.07955 D53 -0.62952 0.00060 0.00000 0.02124 0.02127 -0.60824 D54 -1.10088 0.00063 0.00000 0.02811 0.02804 -1.07284 D55 2.59455 -0.00003 0.00000 0.00527 0.00545 2.60000 D56 -2.81843 -0.00004 0.00000 0.00961 0.00933 -2.80910 D57 3.04242 0.00040 0.00000 0.01028 0.01054 3.05296 D58 -1.67223 0.00099 0.00000 0.00927 0.00904 -1.66319 D59 2.60404 0.00046 0.00000 0.01066 0.01082 2.61486 D60 -2.02784 -0.00007 0.00000 -0.01069 -0.01069 -2.03853 D61 1.36382 -0.00054 0.00000 -0.04284 -0.04424 1.31957 D62 -2.21100 -0.00016 0.00000 -0.01168 -0.01301 -2.22401 D63 -0.53383 -0.00020 0.00000 -0.02096 -0.02099 -0.55482 D64 -0.83810 0.00014 0.00000 0.00466 0.00410 -0.83399 D65 -0.91352 -0.00035 0.00000 0.00597 0.00573 -0.90779 D66 -1.13042 0.00029 0.00000 0.04029 0.04026 -1.09016 D67 -0.61264 0.00015 0.00000 0.02627 0.02625 -0.58639 D68 -1.72950 -0.00062 0.00000 0.03865 0.03855 -1.69095 D69 -2.23168 0.00014 0.00000 0.05374 0.05370 -2.17798 D70 3.05940 -0.00004 0.00000 0.03035 0.03033 3.08973 D71 -0.79965 0.00065 0.00000 0.06299 0.06386 -0.73579 D72 0.40666 0.00060 0.00000 0.00201 0.00200 0.40866 D73 0.35634 0.00078 0.00000 0.00377 0.00386 0.36019 D74 -1.42982 0.00061 0.00000 0.02759 0.02761 -1.40220 D75 2.19169 0.00068 0.00000 0.00428 0.00415 2.19583 D76 0.40936 0.00050 0.00000 -0.00208 -0.00213 0.40723 D77 0.35903 0.00068 0.00000 -0.00032 -0.00027 0.35876 D78 -1.42712 0.00052 0.00000 0.02350 0.02349 -1.40363 D79 2.19438 0.00059 0.00000 0.00019 0.00002 2.19440 D80 0.01490 -0.00028 0.00000 -0.00602 -0.00608 0.00882 D81 -0.03542 -0.00011 0.00000 -0.00426 -0.00422 -0.03964 D82 -1.82157 -0.00027 0.00000 0.01956 0.01953 -1.80204 D83 1.79993 -0.00020 0.00000 -0.00375 -0.00393 1.79600 D84 -0.45071 -0.00006 0.00000 0.00159 0.00175 -0.44897 D85 -0.50103 0.00012 0.00000 0.00336 0.00360 -0.49743 D86 -2.28719 -0.00004 0.00000 0.02718 0.02736 -2.25983 D87 1.33431 0.00003 0.00000 0.00387 0.00389 1.33821 D88 -1.75349 -0.00022 0.00000 -0.01542 -0.01533 -1.76882 D89 -1.80381 -0.00004 0.00000 -0.01366 -0.01347 -1.81728 D90 2.69322 -0.00020 0.00000 0.01016 0.01028 2.70351 D91 0.03154 -0.00013 0.00000 -0.01315 -0.01318 0.01836 D92 1.78468 0.00012 0.00000 0.01768 0.01764 1.80232 D93 1.73436 0.00029 0.00000 0.01944 0.01950 1.75386 D94 -0.05180 0.00013 0.00000 0.04326 0.04325 -0.00854 D95 -2.71348 0.00020 0.00000 0.01995 0.01979 -2.69369 D96 -0.58878 -0.00089 0.00000 -0.02825 -0.02794 -0.61671 D97 -0.85735 -0.00036 0.00000 0.00729 0.00716 -0.85018 D98 1.50245 -0.00011 0.00000 -0.01370 -0.01421 1.48824 D99 -2.09818 -0.00014 0.00000 0.00993 0.00935 -2.08883 Item Value Threshold Converged? Maximum Force 0.005008 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.088009 0.001800 NO RMS Displacement 0.015528 0.001200 NO Predicted change in Energy=-6.407642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325275 1.916030 0.335649 2 1 0 -0.775179 1.890173 0.384520 3 6 0 0.965065 3.152173 0.460172 4 1 0 0.341750 4.051743 0.588573 5 6 0 1.023400 0.785188 -0.038752 6 1 0 2.066182 0.630406 0.276874 7 1 0 0.483759 -0.131607 -0.313134 8 6 0 2.320354 3.288536 0.216070 9 1 0 3.034381 2.489674 0.472266 10 1 0 2.764269 4.290932 0.143711 11 6 0 1.760801 1.434700 -1.929996 12 1 0 2.363310 0.517130 -2.005214 13 1 0 0.749098 1.369689 -2.354157 14 6 0 2.385501 2.661700 -1.799786 15 1 0 1.874931 3.579967 -2.128264 16 1 0 3.484149 2.718564 -1.789194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397457 2.151004 0.000000 4 H 2.150700 2.441630 1.101923 0.000000 5 C 1.380710 2.152914 2.419700 3.395375 0.000000 6 H 2.164958 3.109973 2.757783 3.844005 1.100442 7 H 2.153800 2.481782 3.407766 4.281782 1.098640 8 C 2.424544 3.400900 1.383831 2.153165 2.830862 9 H 2.772541 3.857441 2.172814 3.115100 2.685230 10 H 3.409646 4.283611 2.152685 2.474613 3.918438 11 C 2.724988 3.463471 3.048903 3.899463 2.131298 12 H 3.404431 4.176863 3.869970 4.827828 2.394617 13 H 2.777259 3.177211 3.338313 4.002375 2.403744 14 C 3.059516 3.918717 2.713965 3.437062 2.911677 15 H 3.352758 4.023999 2.776844 3.155063 3.591930 16 H 3.890694 4.853157 3.404915 4.160025 3.585705 6 7 8 9 10 6 H 0.000000 7 H 1.852791 0.000000 8 C 2.670947 3.917973 0.000000 9 H 2.105342 3.740807 1.101658 0.000000 10 H 3.728875 4.996826 1.098677 1.850794 0.000000 11 C 2.368632 2.588125 2.890572 2.916477 3.669505 12 H 2.304136 2.610882 3.551991 3.237155 4.361218 13 H 3.033739 2.547561 3.571679 3.803361 4.339806 14 C 2.922437 3.691790 2.112071 2.369147 2.564184 15 H 3.810667 4.359568 2.404005 3.048905 2.541312 16 H 3.261851 4.393696 2.387545 2.317086 2.593586 11 12 13 14 15 11 C 0.000000 12 H 1.100276 0.000000 13 H 1.098946 1.858574 0.000000 14 C 1.383017 2.154501 2.157414 0.000000 15 H 2.157431 3.103969 2.490754 1.100815 0.000000 16 H 2.153616 2.479769 3.101475 1.100169 1.856493 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 -1.311841 -0.604396 -0.285356 2 1 0 -1.952182 -1.075897 -1.048053 3 6 0 -1.200165 0.788590 -0.283217 4 1 0 -1.746546 1.357052 -1.052990 5 6 0 -0.495098 -1.387431 0.505938 6 1 0 -0.168914 -1.045304 1.499681 7 1 0 -0.462595 -2.475760 0.359340 8 6 0 -0.270424 1.434494 0.512636 9 1 0 -0.004431 1.053570 1.511533 10 1 0 -0.077093 2.506167 0.366929 11 6 0 1.406415 -0.792712 -0.251021 12 1 0 1.899258 -1.377690 0.539875 13 1 0 1.211356 -1.335914 -1.186203 14 6 0 1.506112 0.586705 -0.252881 15 1 0 1.398417 1.147794 -1.193825 16 1 0 2.092742 1.094487 0.527116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3793791 3.8429168 2.4450984 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1242333971 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111698441150 A.U. after 14 cycles Convg = 0.3348D-08 -V/T = 1.0052 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 0.000112944 0.000397770 0.000176524 2 1 -0.000033361 -0.000133940 -0.000547301 3 6 0.002138988 0.000364048 -0.000486042 4 1 0.000212858 0.000061369 0.000098797 5 6 0.000403238 -0.000387521 0.000130256 6 1 0.000274499 -0.000120563 -0.000118257 7 1 -0.000071185 0.000041044 0.000051452 8 6 -0.001698659 -0.000211347 0.000697020 9 1 -0.000936754 0.000032092 -0.000238365 10 1 0.000077652 0.000355545 0.000098187 11 6 0.000364224 0.000400762 0.000564290 12 1 -0.000129572 0.000079397 -0.000233330 13 1 -0.000130610 0.000217882 -0.000127014 14 6 -0.000788145 -0.000290367 -0.000724559 15 1 -0.000047140 -0.000770666 0.000425636 16 1 0.000251021 -0.000035505 0.000232707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138988 RMS 0.000527496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001511150 RMS 0.000171707 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06212 0.00122 0.00375 0.00437 0.00631 Eigenvalues --- 0.00665 0.00708 0.00828 0.00850 0.00921 Eigenvalues --- 0.01083 0.01306 0.01550 0.01653 0.01713 Eigenvalues --- 0.01752 0.01994 0.02088 0.02305 0.02352 Eigenvalues --- 0.02766 0.03341 0.03541 0.04241 0.04784 Eigenvalues --- 0.05053 0.05653 0.08663 0.17743 0.21886 Eigenvalues --- 0.24775 0.27390 0.28132 0.29553 0.32565 Eigenvalues --- 0.33939 0.36989 0.40556 0.41602 0.52060 Eigenvalues --- 0.53754 0.67116 Eigenvectors required to have negative eigenvalues: R19 R13 R27 R24 R21 1 0.31907 0.31762 -0.24528 0.21005 0.20461 R3 D10 D90 R20 R14 1 -0.20443 -0.15547 0.14599 0.13895 0.13401 RFO step: Lambda0=3.146388941D-06 Lambda=-1.16671718D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00662423 RMS(Int)= 0.00005108 Iteration 2 RMS(Cart)= 0.00003553 RMS(Int)= 0.00002533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00001 0.00000 -0.00010 -0.00010 2.08208 R2 2.64081 0.00003 0.00000 0.00026 0.00027 2.64108 R3 2.60916 0.00017 0.00000 0.00371 0.00371 2.61288 R4 5.14948 -0.00021 0.00000 -0.02619 -0.02622 5.12326 R5 5.24826 0.00000 0.00000 -0.02595 -0.02596 5.22230 R6 2.08233 -0.00006 0.00000 0.00000 0.00000 2.08233 R7 2.61506 -0.00151 0.00000 -0.00814 -0.00810 2.60697 R8 5.76159 -0.00013 0.00000 -0.00236 -0.00236 5.75924 R9 6.30850 0.00007 0.00000 -0.00836 -0.00839 6.30010 R10 5.24748 -0.00059 0.00000 -0.02325 -0.02324 5.22423 R11 2.07953 0.00004 0.00000 0.00079 0.00081 2.08034 R12 2.07613 -0.00001 0.00000 0.00063 0.00063 2.07676 R13 4.02757 -0.00009 0.00000 -0.02019 -0.02021 4.00736 R14 4.52517 -0.00013 0.00000 -0.00444 -0.00443 4.52074 R15 4.54242 0.00014 0.00000 -0.00192 -0.00188 4.54053 R16 4.47607 0.00003 0.00000 0.00397 0.00395 4.48002 R17 2.08183 -0.00034 0.00000 -0.00286 -0.00279 2.07904 R18 2.07620 0.00020 0.00000 0.00066 0.00070 2.07690 R19 3.99123 0.00024 0.00000 0.00999 0.01001 4.00124 R20 4.54291 -0.00012 0.00000 -0.00102 -0.00099 4.54192 R21 4.51181 0.00028 0.00000 0.00330 0.00330 4.51511 R22 5.51134 -0.00035 0.00000 -0.01169 -0.01170 5.49964 R23 4.47704 -0.00009 0.00000 -0.01556 -0.01559 4.46145 R24 4.84561 0.00028 0.00000 0.03158 0.03154 4.87715 R25 2.07922 -0.00002 0.00000 -0.00037 -0.00035 2.07887 R26 2.07671 0.00000 0.00000 0.00140 0.00140 2.07811 R27 2.61352 -0.00049 0.00000 0.00060 0.00059 2.61412 R28 2.08024 -0.00053 0.00000 -0.00403 -0.00400 2.07624 R29 2.07902 0.00011 0.00000 0.00057 0.00057 2.07959 A1 2.06469 0.00013 0.00000 0.00259 0.00262 2.06731 A2 2.09185 -0.00014 0.00000 -0.00454 -0.00455 2.08731 A3 2.16382 -0.00017 0.00000 -0.02056 -0.02057 2.14325 A4 1.76273 -0.00017 0.00000 -0.02270 -0.02271 1.74001 A5 2.11433 0.00001 0.00000 0.00076 0.00071 2.11503 A6 2.06410 0.00001 0.00000 0.00246 0.00246 2.06656 A7 2.11745 0.00004 0.00000 -0.00209 -0.00208 2.11537 A8 1.77545 -0.00018 0.00000 -0.01044 -0.01046 1.76498 A9 2.08760 -0.00005 0.00000 -0.00018 -0.00020 2.08740 A10 2.34458 -0.00002 0.00000 0.00183 0.00182 2.34640 A11 2.09155 -0.00002 0.00000 -0.00103 -0.00103 2.09052 A12 1.73980 0.00003 0.00000 0.00341 0.00342 1.74321 A13 1.22560 0.00008 0.00000 0.00687 0.00689 1.23248 A14 1.53806 0.00007 0.00000 0.00703 0.00704 1.54509 A15 0.75322 -0.00012 0.00000 -0.00117 -0.00119 0.75204 A16 0.81978 -0.00016 0.00000 -0.00341 -0.00343 0.81635 A17 2.11362 0.00002 0.00000 0.00465 0.00466 2.11829 A18 2.09767 0.00005 0.00000 -0.00483 -0.00482 2.09285 A19 2.21091 -0.00011 0.00000 -0.00399 -0.00409 2.20682 A20 2.00392 -0.00005 0.00000 -0.00121 -0.00124 2.00268 A21 1.25514 0.00003 0.00000 0.01399 0.01400 1.26914 A22 2.00271 0.00003 0.00000 0.01291 0.01289 2.01561 A23 1.77484 0.00001 0.00000 -0.00114 -0.00118 1.77367 A24 1.54713 0.00001 0.00000 -0.00458 -0.00459 1.54254 A25 1.47695 0.00002 0.00000 0.00126 0.00125 1.47820 A26 0.79547 -0.00001 0.00000 0.00057 0.00055 0.79602 A27 2.12033 0.00000 0.00000 -0.00347 -0.00357 2.11677 A28 2.09120 0.00001 0.00000 0.00329 0.00332 2.09452 A29 1.74094 0.00011 0.00000 -0.00561 -0.00562 1.73532 A30 2.21682 0.00011 0.00000 -0.00570 -0.00573 2.21110 A31 1.99878 -0.00001 0.00000 0.00205 0.00209 2.00087 A32 2.02059 -0.00018 0.00000 -0.01158 -0.01167 2.00892 A33 1.27268 -0.00004 0.00000 -0.00815 -0.00817 1.26451 A34 1.47066 0.00008 0.00000 0.01774 0.01775 1.48842 A35 1.53633 -0.00007 0.00000 0.00893 0.00894 1.54527 A36 0.79570 -0.00011 0.00000 0.00069 0.00069 0.79640 A37 1.35689 0.00014 0.00000 0.01270 0.01272 1.36961 A38 0.86748 0.00007 0.00000 0.00526 0.00526 0.87274 A39 1.02548 -0.00027 0.00000 -0.00161 -0.00162 1.02386 A40 2.08589 0.00005 0.00000 0.01270 0.01268 2.09858 A41 1.57376 -0.00015 0.00000 -0.00188 -0.00189 1.57187 A42 0.90933 0.00007 0.00000 0.00207 0.00206 0.91138 A43 1.04086 0.00007 0.00000 0.00282 0.00281 1.04366 A44 0.74437 -0.00028 0.00000 -0.00173 -0.00173 0.74263 A45 2.30000 0.00002 0.00000 0.01435 0.01433 2.31434 A46 1.09766 -0.00017 0.00000 -0.00219 -0.00219 1.09547 A47 1.08197 -0.00018 0.00000 -0.00476 -0.00477 1.07720 A48 1.92102 -0.00005 0.00000 -0.00345 -0.00349 1.91752 A49 0.79413 -0.00005 0.00000 -0.00326 -0.00324 0.79089 A50 1.27649 -0.00004 0.00000 0.01049 0.01050 1.28699 A51 2.04678 0.00012 0.00000 0.00922 0.00921 2.05600 A52 1.72673 0.00001 0.00000 -0.00518 -0.00520 1.72153 A53 1.68992 0.00019 0.00000 0.01343 0.01344 1.70336 A54 2.40585 -0.00019 0.00000 -0.00474 -0.00478 2.40107 A55 2.01352 0.00000 0.00000 -0.00086 -0.00092 2.01260 A56 2.09319 0.00013 0.00000 0.00179 0.00177 2.09496 A57 2.09978 -0.00014 0.00000 -0.00579 -0.00580 2.09399 A58 0.80986 0.00003 0.00000 0.00227 0.00227 0.81212 A59 1.91690 0.00002 0.00000 0.00300 0.00298 1.91988 A60 0.76527 -0.00006 0.00000 -0.00228 -0.00230 0.76297 A61 2.06436 -0.00011 0.00000 -0.00169 -0.00177 2.06260 A62 1.28806 0.00009 0.00000 -0.00026 -0.00026 1.28780 A63 2.34870 0.00005 0.00000 -0.00093 -0.00095 2.34775 A64 1.33323 -0.00002 0.00000 0.00300 0.00299 1.33622 A65 1.38203 -0.00004 0.00000 -0.00423 -0.00421 1.37782 A66 2.09725 0.00006 0.00000 -0.00884 -0.00885 2.08840 A67 2.09189 -0.00003 0.00000 0.00523 0.00522 2.09712 A68 2.00747 -0.00002 0.00000 0.00596 0.00598 2.01345 A69 1.31327 0.00004 0.00000 0.00687 0.00689 1.32016 D1 -0.01407 0.00010 0.00000 0.01672 0.01671 0.00264 D2 -2.97566 0.00011 0.00000 0.01554 0.01553 -2.96013 D3 -1.89651 0.00017 0.00000 0.01826 0.01827 -1.87824 D4 2.95922 0.00004 0.00000 0.00822 0.00818 2.96740 D5 -0.00237 0.00004 0.00000 0.00704 0.00700 0.00463 D6 1.07678 0.00011 0.00000 0.00976 0.00974 1.08652 D7 -2.70591 -0.00013 0.00000 -0.01274 -0.01273 -2.71864 D8 0.02794 -0.00007 0.00000 -0.01700 -0.01702 0.01092 D9 2.00926 -0.00011 0.00000 -0.03317 -0.03313 1.97613 D10 0.60657 -0.00009 0.00000 -0.00480 -0.00479 0.60178 D11 -2.94277 -0.00003 0.00000 -0.00905 -0.00908 -2.95185 D12 -0.96145 -0.00007 0.00000 -0.02523 -0.02519 -0.98664 D13 -2.34220 0.00009 0.00000 -0.00335 -0.00336 -2.34556 D14 2.96509 0.00000 0.00000 0.00081 0.00078 2.96587 D15 -1.93204 0.00003 0.00000 0.00876 0.00878 -1.92326 D16 2.16770 -0.00004 0.00000 0.00278 0.00276 2.17047 D17 -0.61388 -0.00003 0.00000 0.01352 0.01348 -0.60040 D18 2.95047 -0.00001 0.00000 0.00785 0.00785 2.95832 D19 1.04650 -0.00005 0.00000 -0.00568 -0.00568 1.04083 D20 0.98733 -0.00001 0.00000 -0.00424 -0.00425 0.98308 D21 2.71010 -0.00003 0.00000 0.01205 0.01201 2.72211 D22 -0.00874 -0.00002 0.00000 0.00638 0.00638 -0.00236 D23 -1.91270 -0.00005 0.00000 -0.00714 -0.00714 -1.91985 D24 -1.97187 -0.00001 0.00000 -0.00571 -0.00572 -1.97759 D25 -1.29491 -0.00002 0.00000 0.01718 0.01715 -1.27775 D26 2.26944 -0.00001 0.00000 0.01151 0.01152 2.28096 D27 0.36548 -0.00005 0.00000 -0.00202 -0.00200 0.36347 D28 0.30630 -0.00001 0.00000 -0.00058 -0.00057 0.30573 D29 -1.41517 -0.00003 0.00000 0.01540 0.01538 -1.39979 D30 2.14918 -0.00002 0.00000 0.00974 0.00975 2.15893 D31 0.24521 -0.00005 0.00000 -0.00379 -0.00378 0.24144 D32 0.18604 -0.00001 0.00000 -0.00236 -0.00235 0.18370 D33 -2.30692 -0.00005 0.00000 -0.00281 -0.00282 -2.30974 D34 -2.87167 -0.00003 0.00000 -0.00149 -0.00148 -2.87315 D35 2.43873 0.00011 0.00000 0.00596 0.00596 2.44468 D36 -3.09898 -0.00011 0.00000 0.00372 0.00372 -3.09526 D37 1.31469 -0.00015 0.00000 0.00671 0.00673 1.32142 D38 2.01269 -0.00005 0.00000 -0.00882 -0.00887 2.00382 D39 1.44794 -0.00003 0.00000 -0.00750 -0.00752 1.44042 D40 0.47515 0.00011 0.00000 -0.00006 -0.00009 0.47506 D41 1.22063 -0.00011 0.00000 -0.00230 -0.00232 1.21830 D42 -0.64889 -0.00015 0.00000 0.00070 0.00068 -0.64820 D43 -3.10480 0.00009 0.00000 -0.00512 -0.00514 -3.10994 D44 2.61364 0.00011 0.00000 -0.00380 -0.00380 2.60984 D45 1.64085 0.00025 0.00000 0.00365 0.00364 1.64448 D46 2.38633 0.00003 0.00000 0.00141 0.00140 2.38772 D47 0.51681 -0.00001 0.00000 0.00440 0.00441 0.52122 D48 -2.47552 -0.00005 0.00000 -0.00573 -0.00572 -2.48124 D49 1.65315 -0.00003 0.00000 -0.00984 -0.00983 1.64332 D50 2.51043 0.00001 0.00000 -0.00946 -0.00947 2.50096 D51 -1.07891 -0.00007 0.00000 -0.00382 -0.00383 -1.08274 D52 3.07955 -0.00003 0.00000 -0.00422 -0.00422 3.07533 D53 -0.60824 0.00003 0.00000 -0.00486 -0.00487 -0.61311 D54 -1.07284 -0.00004 0.00000 -0.00776 -0.00778 -1.08062 D55 2.60000 0.00003 0.00000 -0.00377 -0.00377 2.59623 D56 -2.80910 -0.00024 0.00000 -0.00334 -0.00337 -2.81248 D57 3.05296 -0.00012 0.00000 0.00398 0.00396 3.05693 D58 -1.66319 0.00001 0.00000 -0.00295 -0.00293 -1.66612 D59 2.61486 0.00005 0.00000 -0.00362 -0.00362 2.61124 D60 -2.03853 0.00004 0.00000 -0.01141 -0.01140 -2.04992 D61 1.31957 0.00018 0.00000 -0.01340 -0.01338 1.30620 D62 -2.22401 0.00017 0.00000 -0.00764 -0.00765 -2.23166 D63 -0.55482 0.00016 0.00000 0.00924 0.00913 -0.54569 D64 -0.83399 0.00007 0.00000 -0.00225 -0.00229 -0.83628 D65 -0.90779 -0.00010 0.00000 0.00303 0.00301 -0.90478 D66 -1.09016 0.00000 0.00000 0.00030 0.00033 -1.08983 D67 -0.58639 0.00013 0.00000 0.00142 0.00143 -0.58496 D68 -1.69095 -0.00015 0.00000 -0.00623 -0.00623 -1.69719 D69 -2.17798 -0.00033 0.00000 -0.00896 -0.00896 -2.18695 D70 3.08973 0.00000 0.00000 -0.00665 -0.00662 3.08312 D71 -0.73579 0.00006 0.00000 0.00962 0.00961 -0.72618 D72 0.40866 -0.00010 0.00000 -0.00207 -0.00206 0.40660 D73 0.36019 -0.00002 0.00000 0.00016 0.00017 0.36036 D74 -1.40220 -0.00010 0.00000 0.00594 0.00595 -1.39626 D75 2.19583 -0.00009 0.00000 -0.00146 -0.00145 2.19438 D76 0.40723 -0.00018 0.00000 -0.00129 -0.00128 0.40595 D77 0.35876 -0.00010 0.00000 0.00094 0.00094 0.35971 D78 -1.40363 -0.00017 0.00000 0.00672 0.00673 -1.39691 D79 2.19440 -0.00016 0.00000 -0.00067 -0.00067 2.19373 D80 0.00882 -0.00011 0.00000 -0.00913 -0.00914 -0.00031 D81 -0.03964 -0.00003 0.00000 -0.00691 -0.00691 -0.04655 D82 -1.80204 -0.00010 0.00000 -0.00113 -0.00113 -1.80317 D83 1.79600 -0.00010 0.00000 -0.00852 -0.00853 1.78747 D84 -0.44897 -0.00014 0.00000 -0.00774 -0.00772 -0.45669 D85 -0.49743 -0.00007 0.00000 -0.00551 -0.00550 -0.50293 D86 -2.25983 -0.00014 0.00000 0.00027 0.00028 -2.25955 D87 1.33821 -0.00013 0.00000 -0.00713 -0.00711 1.33109 D88 -1.76882 -0.00011 0.00000 -0.01699 -0.01699 -1.78580 D89 -1.81728 -0.00003 0.00000 -0.01477 -0.01476 -1.83204 D90 2.70351 -0.00010 0.00000 -0.00899 -0.00898 2.69453 D91 0.01836 -0.00010 0.00000 -0.01638 -0.01637 0.00198 D92 1.80232 -0.00007 0.00000 -0.00385 -0.00384 1.79848 D93 1.75386 0.00001 0.00000 -0.00163 -0.00162 1.75224 D94 -0.00854 -0.00006 0.00000 0.00416 0.00417 -0.00438 D95 -2.69369 -0.00006 0.00000 -0.00324 -0.00323 -2.69692 D96 -0.61671 0.00033 0.00000 0.00851 0.00853 -0.60818 D97 -0.85018 0.00024 0.00000 0.00083 0.00090 -0.84929 D98 1.48824 0.00030 0.00000 -0.00053 -0.00047 1.48777 D99 -2.08883 0.00029 0.00000 0.00658 0.00663 -2.08220 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.051366 0.001800 NO RMS Displacement 0.006630 0.001200 NO Predicted change in Energy=-5.766697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330635 1.919461 0.328500 2 1 0 -0.770387 1.890215 0.357338 3 6 0 0.967411 3.156708 0.458985 4 1 0 0.343976 4.056059 0.588347 5 6 0 1.034406 0.787261 -0.038406 6 1 0 2.075981 0.631047 0.281964 7 1 0 0.493683 -0.130521 -0.308655 8 6 0 2.319420 3.293260 0.221127 9 1 0 3.027062 2.487766 0.467743 10 1 0 2.768276 4.294574 0.159433 11 6 0 1.754163 1.430783 -1.926472 12 1 0 2.352525 0.511980 -2.015716 13 1 0 0.740688 1.374835 -2.349613 14 6 0 2.382502 2.656378 -1.797198 15 1 0 1.865403 3.569441 -2.122869 16 1 0 3.481302 2.715753 -1.785170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101788 0.000000 3 C 1.397602 2.152738 0.000000 4 H 2.152382 2.446640 1.101924 0.000000 5 C 1.382676 2.151837 2.422017 3.399198 0.000000 6 H 2.169887 3.113358 2.763915 3.850249 1.100871 7 H 2.152900 2.474832 3.408749 4.284212 1.098973 8 C 2.419529 3.396174 1.379547 2.149207 2.828188 9 H 2.759181 3.845762 2.165577 3.110151 2.668067 10 H 3.407615 4.282785 2.151182 2.473477 3.917485 11 C 2.711114 3.435146 3.047656 3.899361 2.120605 12 H 3.400646 4.157343 3.877793 4.834864 2.392274 13 H 2.763521 3.142698 3.333871 3.997242 2.402747 14 C 3.044963 3.894835 2.709830 3.435916 2.899019 15 H 3.329738 3.989814 2.764545 3.146780 3.574362 16 H 3.876646 4.832051 3.398576 4.156058 3.571773 6 7 8 9 10 6 H 0.000000 7 H 1.852697 0.000000 8 C 2.674012 3.916154 0.000000 9 H 2.094392 3.725082 1.100181 0.000000 10 H 3.730377 4.997434 1.099048 1.851102 0.000000 11 C 2.370725 2.577560 2.898365 2.910284 3.685203 12 H 2.317324 2.604258 3.569325 3.244426 4.383165 13 H 3.043259 2.548062 3.575116 3.795210 4.351011 14 C 2.918705 3.681060 2.117365 2.360899 2.580875 15 H 3.802857 4.343121 2.403481 3.038213 2.559277 16 H 3.254838 4.382606 2.389291 2.309529 2.604335 11 12 13 14 15 11 C 0.000000 12 H 1.100091 0.000000 13 H 1.099687 1.858501 0.000000 14 C 1.383331 2.155711 2.154777 0.000000 15 H 2.150535 3.097876 2.476427 1.098697 0.000000 16 H 2.157341 2.486745 3.102841 1.100469 1.858481 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 -1.250031 -0.705459 -0.287724 2 1 0 -1.832305 -1.232817 -1.060243 3 6 0 -1.258965 0.692112 -0.285512 4 1 0 -1.850291 1.213752 -1.055228 5 6 0 -0.375756 -1.417052 0.512946 6 1 0 -0.083362 -1.050568 1.508993 7 1 0 -0.258466 -2.500174 0.368614 8 6 0 -0.392286 1.411087 0.511416 9 1 0 -0.090651 1.043804 1.503645 10 1 0 -0.293067 2.497136 0.375180 11 6 0 1.460752 -0.682740 -0.251902 12 1 0 2.009103 -1.229572 0.529433 13 1 0 1.307646 -1.233038 -1.191605 14 6 0 1.450638 0.700554 -0.251477 15 1 0 1.293303 1.243346 -1.193686 16 1 0 1.991977 1.257114 0.528411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766770 3.8603183 2.4548692 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2125161274 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111673240654 A.U. after 13 cycles Convg = 0.2652D-08 -V/T = 1.0052 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 0.000558731 -0.001093625 -0.000182579 2 1 0.000016781 0.000050318 0.000073199 3 6 -0.002560834 -0.000170941 0.000159330 4 1 -0.000159958 -0.000045562 0.000094199 5 6 -0.000654022 0.000808346 0.000114492 6 1 -0.000191517 0.000166783 -0.000017708 7 1 0.000083974 0.000007001 0.000013969 8 6 0.002481032 0.000534869 0.000051578 9 1 0.000404724 -0.000361412 0.000380985 10 1 -0.000010930 -0.000011690 -0.000349582 11 6 0.000454934 0.000242028 0.000311626 12 1 -0.000007894 -0.000023539 0.000055494 13 1 0.000080210 -0.000029952 -0.000015441 14 6 -0.000178353 -0.000823380 -0.000677082 15 1 -0.000046719 0.000915379 0.000011272 16 1 -0.000270158 -0.000164622 -0.000023752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002560834 RMS 0.000626738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001684409 RMS 0.000182447 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06203 0.00036 0.00263 0.00378 0.00637 Eigenvalues --- 0.00647 0.00752 0.00848 0.00876 0.00913 Eigenvalues --- 0.01097 0.01311 0.01586 0.01658 0.01708 Eigenvalues --- 0.01786 0.01998 0.02086 0.02301 0.02360 Eigenvalues --- 0.02856 0.03381 0.03555 0.04262 0.04787 Eigenvalues --- 0.05063 0.05688 0.08665 0.17834 0.22486 Eigenvalues --- 0.24794 0.27504 0.28167 0.29731 0.32576 Eigenvalues --- 0.33932 0.37438 0.40638 0.41743 0.52078 Eigenvalues --- 0.53739 0.67119 Eigenvectors required to have negative eigenvalues: R19 R13 R27 R24 R21 1 0.31792 0.31652 -0.24513 0.21604 0.20547 R3 D10 D90 R20 R14 1 -0.20262 -0.15565 0.14764 0.13618 0.13557 RFO step: Lambda0=2.191985371D-07 Lambda=-5.46781600D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00675740 RMS(Int)= 0.00007077 Iteration 2 RMS(Cart)= 0.00004484 RMS(Int)= 0.00003879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08208 -0.00002 0.00000 0.00032 0.00032 2.08239 R2 2.64108 0.00012 0.00000 -0.00108 -0.00102 2.64007 R3 2.61288 -0.00067 0.00000 -0.00281 -0.00277 2.61011 R4 5.12326 -0.00004 0.00000 -0.00714 -0.00717 5.11609 R5 5.22230 -0.00015 0.00000 0.00820 0.00825 5.23055 R6 2.08233 0.00006 0.00000 -0.00060 -0.00060 2.08173 R7 2.60697 0.00168 0.00000 0.01239 0.01238 2.61934 R8 5.75924 0.00010 0.00000 -0.00234 -0.00236 5.75688 R9 6.30010 -0.00013 0.00000 0.01982 0.01980 6.31991 R10 5.22423 0.00047 0.00000 -0.02281 -0.02286 5.20138 R11 2.08034 -0.00001 0.00000 0.00073 0.00075 2.08109 R12 2.07676 -0.00005 0.00000 0.00035 0.00035 2.07710 R13 4.00736 0.00008 0.00000 -0.00820 -0.00824 3.99912 R14 4.52074 0.00016 0.00000 0.00788 0.00789 4.52863 R15 4.54053 -0.00002 0.00000 -0.00403 -0.00399 4.53654 R16 4.48002 -0.00009 0.00000 0.00155 0.00152 4.48154 R17 2.07904 0.00027 0.00000 0.00087 0.00088 2.07992 R18 2.07690 -0.00006 0.00000 0.00034 0.00035 2.07725 R19 4.00124 -0.00002 0.00000 -0.00082 -0.00085 4.00039 R20 4.54192 0.00014 0.00000 -0.01201 -0.01189 4.53003 R21 4.51511 -0.00025 0.00000 -0.00553 -0.00558 4.50953 R22 5.49964 0.00013 0.00000 -0.03459 -0.03467 5.46497 R23 4.46145 0.00022 0.00000 -0.00426 -0.00427 4.45718 R24 4.87715 0.00000 0.00000 0.00127 0.00129 4.87843 R25 2.07887 -0.00010 0.00000 0.00000 0.00002 2.07889 R26 2.07811 0.00006 0.00000 0.00134 0.00134 2.07944 R27 2.61412 -0.00025 0.00000 -0.00308 -0.00305 2.61107 R28 2.07624 0.00058 0.00000 0.00263 0.00265 2.07889 R29 2.07959 -0.00012 0.00000 -0.00158 -0.00153 2.07806 A1 2.06731 -0.00016 0.00000 0.00106 0.00106 2.06836 A2 2.08731 0.00004 0.00000 -0.00219 -0.00222 2.08508 A3 2.14325 0.00002 0.00000 -0.00985 -0.00986 2.13339 A4 1.74001 0.00000 0.00000 -0.01025 -0.01021 1.72980 A5 2.11503 0.00011 0.00000 -0.00031 -0.00031 2.11472 A6 2.06656 0.00014 0.00000 0.00330 0.00330 2.06986 A7 2.11537 -0.00024 0.00000 -0.00303 -0.00307 2.11230 A8 1.76498 0.00004 0.00000 -0.00223 -0.00228 1.76270 A9 2.08740 0.00010 0.00000 0.00021 0.00025 2.08765 A10 2.34640 0.00002 0.00000 0.01006 0.01004 2.35644 A11 2.09052 0.00000 0.00000 0.01231 0.01230 2.10282 A12 1.74321 0.00002 0.00000 0.00063 0.00066 1.74388 A13 1.23248 -0.00013 0.00000 -0.00475 -0.00476 1.22772 A14 1.54509 -0.00011 0.00000 -0.00533 -0.00537 1.53972 A15 0.75204 0.00003 0.00000 0.00401 0.00401 0.75604 A16 0.81635 0.00004 0.00000 0.00169 0.00169 0.81804 A17 2.11829 0.00003 0.00000 -0.00070 -0.00070 2.11759 A18 2.09285 -0.00009 0.00000 0.00053 0.00055 2.09340 A19 2.20682 0.00012 0.00000 -0.00069 -0.00074 2.20608 A20 2.00268 0.00004 0.00000 -0.00060 -0.00062 2.00206 A21 1.26914 -0.00004 0.00000 0.00050 0.00055 1.26969 A22 2.01561 -0.00006 0.00000 0.00394 0.00390 2.01950 A23 1.77367 -0.00003 0.00000 -0.00352 -0.00352 1.77015 A24 1.54254 -0.00002 0.00000 0.00171 0.00171 1.54425 A25 1.47820 -0.00001 0.00000 -0.00830 -0.00827 1.46993 A26 0.79602 -0.00001 0.00000 -0.00050 -0.00053 0.79549 A27 2.11677 -0.00010 0.00000 -0.00165 -0.00163 2.11514 A28 2.09452 -0.00001 0.00000 -0.00052 -0.00050 2.09403 A29 1.73532 -0.00022 0.00000 -0.00370 -0.00374 1.73158 A30 2.21110 -0.00022 0.00000 -0.00278 -0.00284 2.20825 A31 2.00087 0.00016 0.00000 0.00415 0.00409 2.00495 A32 2.00892 0.00019 0.00000 0.00117 0.00113 2.01005 A33 1.26451 0.00005 0.00000 0.00335 0.00337 1.26788 A34 1.48842 -0.00010 0.00000 0.00262 0.00267 1.49109 A35 1.54527 0.00011 0.00000 -0.00321 -0.00320 1.54207 A36 0.79640 0.00012 0.00000 0.00130 0.00129 0.79769 A37 1.36961 -0.00010 0.00000 0.00937 0.00935 1.37897 A38 0.87274 -0.00012 0.00000 0.00017 0.00019 0.87293 A39 1.02386 0.00024 0.00000 0.00483 0.00485 1.02872 A40 2.09858 -0.00008 0.00000 0.00766 0.00767 2.10625 A41 1.57187 0.00022 0.00000 0.00069 0.00059 1.57246 A42 0.91138 -0.00010 0.00000 -0.00031 -0.00029 0.91110 A43 1.04366 -0.00007 0.00000 -0.00056 -0.00053 1.04313 A44 0.74263 0.00030 0.00000 0.00413 0.00414 0.74677 A45 2.31434 0.00003 0.00000 -0.00001 -0.00003 2.31430 A46 1.09547 0.00020 0.00000 0.00070 0.00065 1.09612 A47 1.07720 0.00011 0.00000 0.00320 0.00323 1.08043 A48 1.91752 0.00006 0.00000 0.00616 0.00606 1.92358 A49 0.79089 -0.00003 0.00000 0.00106 0.00110 0.79199 A50 1.28699 0.00008 0.00000 0.00332 0.00339 1.29038 A51 2.05600 -0.00005 0.00000 0.00007 0.00008 2.05607 A52 1.72153 0.00000 0.00000 0.01104 0.01099 1.73252 A53 1.70336 -0.00017 0.00000 -0.00928 -0.00928 1.69409 A54 2.40107 0.00017 0.00000 0.01496 0.01497 2.41605 A55 2.01260 0.00004 0.00000 -0.00162 -0.00168 2.01092 A56 2.09496 -0.00011 0.00000 -0.00248 -0.00246 2.09251 A57 2.09399 0.00005 0.00000 -0.00269 -0.00278 2.09120 A58 0.81212 -0.00005 0.00000 -0.00383 -0.00382 0.80831 A59 1.91988 0.00010 0.00000 -0.00547 -0.00552 1.91437 A60 0.76297 0.00007 0.00000 0.00144 0.00143 0.76440 A61 2.06260 -0.00002 0.00000 -0.00484 -0.00479 2.05781 A62 1.28780 -0.00012 0.00000 0.00303 0.00303 1.29083 A63 2.34775 0.00008 0.00000 -0.00488 -0.00501 2.34274 A64 1.33622 -0.00010 0.00000 -0.00359 -0.00349 1.33273 A65 1.37782 -0.00001 0.00000 -0.00582 -0.00585 1.37197 A66 2.08840 0.00003 0.00000 0.01210 0.01205 2.10046 A67 2.09712 -0.00006 0.00000 -0.00403 -0.00402 2.09309 A68 2.01345 0.00006 0.00000 -0.00207 -0.00214 2.01131 A69 1.32016 0.00005 0.00000 0.00991 0.00985 1.33001 D1 0.00264 0.00000 0.00000 0.02055 0.02055 0.02319 D2 -2.96013 -0.00002 0.00000 0.01748 0.01749 -2.94265 D3 -1.87824 -0.00010 0.00000 0.01995 0.01995 -1.85829 D4 2.96740 -0.00006 0.00000 0.01102 0.01099 2.97840 D5 0.00463 -0.00008 0.00000 0.00795 0.00793 0.01256 D6 1.08652 -0.00015 0.00000 0.01042 0.01039 1.09691 D7 -2.71864 0.00001 0.00000 -0.00612 -0.00612 -2.72475 D8 0.01092 -0.00003 0.00000 -0.00844 -0.00843 0.00249 D9 1.97613 -0.00004 0.00000 -0.00586 -0.00590 1.97023 D10 0.60178 0.00008 0.00000 0.00319 0.00320 0.60498 D11 -2.95185 0.00004 0.00000 0.00088 0.00089 -2.95096 D12 -0.98664 0.00004 0.00000 0.00345 0.00342 -0.98322 D13 -2.34556 -0.00010 0.00000 -0.00326 -0.00324 -2.34880 D14 2.96587 0.00006 0.00000 -0.00173 -0.00174 2.96413 D15 -1.92326 0.00005 0.00000 -0.01654 -0.01655 -1.93981 D16 2.17047 0.00007 0.00000 -0.01717 -0.01717 2.15329 D17 -0.60040 0.00008 0.00000 0.00569 0.00567 -0.59473 D18 2.95832 -0.00011 0.00000 -0.00081 -0.00082 2.95750 D19 1.04083 0.00000 0.00000 0.00055 0.00053 1.04136 D20 0.98308 -0.00006 0.00000 0.00740 0.00737 0.99046 D21 2.72211 0.00006 0.00000 0.00228 0.00227 2.72438 D22 -0.00236 -0.00013 0.00000 -0.00422 -0.00422 -0.00658 D23 -1.91985 -0.00002 0.00000 -0.00286 -0.00287 -1.92272 D24 -1.97759 -0.00009 0.00000 0.00399 0.00397 -1.97362 D25 -1.27775 0.00003 0.00000 0.01174 0.01171 -1.26605 D26 2.28096 -0.00016 0.00000 0.00524 0.00522 2.28618 D27 0.36347 -0.00005 0.00000 0.00660 0.00657 0.37004 D28 0.30573 -0.00011 0.00000 0.01345 0.01341 0.31914 D29 -1.39979 0.00002 0.00000 0.01360 0.01356 -1.38623 D30 2.15893 -0.00017 0.00000 0.00709 0.00707 2.16600 D31 0.24144 -0.00006 0.00000 0.00846 0.00842 0.24986 D32 0.18370 -0.00012 0.00000 0.01530 0.01526 0.19896 D33 -2.30974 0.00002 0.00000 -0.00132 -0.00134 -2.31108 D34 -2.87315 -0.00002 0.00000 -0.00164 -0.00165 -2.87479 D35 2.44468 -0.00006 0.00000 -0.00391 -0.00394 2.44075 D36 -3.09526 0.00012 0.00000 -0.02069 -0.02071 -3.11597 D37 1.32142 0.00011 0.00000 -0.01782 -0.01785 1.30357 D38 2.00382 -0.00001 0.00000 0.00242 0.00241 2.00623 D39 1.44042 -0.00004 0.00000 0.00210 0.00210 1.44252 D40 0.47506 -0.00008 0.00000 -0.00017 -0.00019 0.47487 D41 1.21830 0.00009 0.00000 -0.01695 -0.01696 1.20134 D42 -0.64820 0.00009 0.00000 -0.01408 -0.01410 -0.66230 D43 -3.10994 -0.00004 0.00000 0.01183 0.01179 -3.09815 D44 2.60984 -0.00007 0.00000 0.01152 0.01148 2.62132 D45 1.64448 -0.00011 0.00000 0.00924 0.00919 1.65368 D46 2.38772 0.00006 0.00000 -0.00753 -0.00758 2.38014 D47 0.52122 0.00006 0.00000 -0.00467 -0.00472 0.51651 D48 -2.48124 0.00001 0.00000 0.00237 0.00240 -2.47885 D49 1.64332 -0.00004 0.00000 0.00138 0.00140 1.64473 D50 2.50096 -0.00005 0.00000 0.01386 0.01386 2.51483 D51 -1.08274 0.00031 0.00000 -0.00173 -0.00168 -1.08442 D52 3.07533 0.00015 0.00000 -0.00474 -0.00469 3.07064 D53 -0.61311 0.00013 0.00000 0.00897 0.00895 -0.60417 D54 -1.08062 0.00011 0.00000 0.01152 0.01152 -1.06910 D55 2.59623 -0.00005 0.00000 0.00063 0.00065 2.59688 D56 -2.81248 0.00027 0.00000 0.00409 0.00409 -2.80839 D57 3.05693 0.00010 0.00000 -0.01345 -0.01351 3.04341 D58 -1.66612 -0.00004 0.00000 -0.00341 -0.00344 -1.66956 D59 2.61124 -0.00007 0.00000 0.00079 0.00080 2.61204 D60 -2.04992 -0.00008 0.00000 0.01145 0.01144 -2.03848 D61 1.30620 -0.00015 0.00000 -0.00458 -0.00455 1.30165 D62 -2.23166 0.00000 0.00000 0.00064 0.00068 -2.23098 D63 -0.54569 0.00006 0.00000 0.00662 0.00668 -0.53900 D64 -0.83628 0.00009 0.00000 -0.00304 -0.00295 -0.83923 D65 -0.90478 0.00004 0.00000 -0.01842 -0.01840 -0.92318 D66 -1.08983 -0.00017 0.00000 0.00234 0.00234 -1.08750 D67 -0.58496 -0.00022 0.00000 -0.00028 -0.00027 -0.58522 D68 -1.69719 0.00006 0.00000 0.00348 0.00346 -1.69372 D69 -2.18695 0.00019 0.00000 0.00615 0.00614 -2.18081 D70 3.08312 -0.00013 0.00000 -0.01160 -0.01158 3.07154 D71 -0.72618 -0.00012 0.00000 -0.00913 -0.00922 -0.73539 D72 0.40660 0.00011 0.00000 0.01663 0.01662 0.42322 D73 0.36036 0.00004 0.00000 0.02671 0.02665 0.38701 D74 -1.39626 0.00011 0.00000 0.02276 0.02278 -1.37347 D75 2.19438 0.00002 0.00000 0.00815 0.00813 2.20252 D76 0.40595 0.00023 0.00000 0.00855 0.00853 0.41448 D77 0.35971 0.00016 0.00000 0.01862 0.01856 0.37827 D78 -1.39691 0.00023 0.00000 0.01468 0.01469 -1.38222 D79 2.19373 0.00014 0.00000 0.00006 0.00004 2.19378 D80 -0.00031 0.00018 0.00000 0.02101 0.02105 0.02074 D81 -0.04655 0.00010 0.00000 0.03109 0.03108 -0.01547 D82 -1.80317 0.00018 0.00000 0.02714 0.02721 -1.77595 D83 1.78747 0.00008 0.00000 0.01253 0.01257 1.80004 D84 -0.45669 0.00019 0.00000 0.01774 0.01777 -0.43893 D85 -0.50293 0.00012 0.00000 0.02781 0.02780 -0.47513 D86 -2.25955 0.00019 0.00000 0.02387 0.02393 -2.23562 D87 1.33109 0.00010 0.00000 0.00925 0.00928 1.34037 D88 -1.78580 0.00010 0.00000 0.00777 0.00781 -1.77799 D89 -1.83204 0.00003 0.00000 0.01785 0.01784 -1.81420 D90 2.69453 0.00010 0.00000 0.01390 0.01397 2.70850 D91 0.00198 0.00001 0.00000 -0.00071 -0.00068 0.00131 D92 1.79848 0.00016 0.00000 0.02562 0.02559 1.82407 D93 1.75224 0.00009 0.00000 0.03570 0.03562 1.78786 D94 -0.00438 0.00016 0.00000 0.03175 0.03175 0.02737 D95 -2.69692 0.00007 0.00000 0.01714 0.01710 -2.67982 D96 -0.60818 -0.00032 0.00000 0.00427 0.00421 -0.60397 D97 -0.84929 -0.00029 0.00000 -0.00445 -0.00445 -0.85374 D98 1.48777 -0.00025 0.00000 -0.00955 -0.00968 1.47809 D99 -2.08220 -0.00019 0.00000 0.00368 0.00363 -2.07857 Item Value Threshold Converged? Maximum Force 0.001684 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.033471 0.001800 NO RMS Displacement 0.006756 0.001200 NO Predicted change in Energy=-2.779259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328658 1.921947 0.326347 2 1 0 -0.772887 1.894963 0.339626 3 6 0 0.967066 3.157323 0.460752 4 1 0 0.348322 4.058424 0.597543 5 6 0 1.031708 0.789794 -0.036554 6 1 0 2.070512 0.630776 0.292669 7 1 0 0.491289 -0.127091 -0.311169 8 6 0 2.325601 3.289447 0.219526 9 1 0 3.028505 2.476712 0.457872 10 1 0 2.778119 4.289424 0.159586 11 6 0 1.758268 1.427761 -1.918999 12 1 0 2.367811 0.516211 -2.007070 13 1 0 0.748567 1.360141 -2.351200 14 6 0 2.373943 2.659064 -1.800772 15 1 0 1.849970 3.574719 -2.112620 16 1 0 3.471592 2.725385 -1.796200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101956 0.000000 3 C 1.397063 2.153059 0.000000 4 H 2.153710 2.450345 1.101607 0.000000 5 C 1.381212 2.149296 2.420060 3.398976 0.000000 6 H 2.168481 3.112120 2.762116 3.848071 1.101267 7 H 2.152076 2.471918 3.407286 4.285409 1.099156 8 C 2.422653 3.399947 1.386097 2.154961 2.826305 9 H 2.759391 3.847467 2.170892 3.115237 2.660329 10 H 3.410662 4.286665 2.156911 2.479734 3.916099 11 C 2.707320 3.424385 3.046408 3.904013 2.116245 12 H 3.402804 4.155951 3.876559 4.838349 2.396446 13 H 2.767888 3.137100 3.344350 4.016965 2.400635 14 C 3.041573 3.881713 2.709623 3.437043 2.899695 15 H 3.315811 3.964148 2.752450 3.135905 3.568671 16 H 3.876693 4.823583 3.398979 4.154734 3.577136 6 7 8 9 10 6 H 0.000000 7 H 1.852816 0.000000 8 C 2.671881 3.913958 0.000000 9 H 2.086270 3.716003 1.100645 0.000000 10 H 3.728823 4.995678 1.099236 1.854074 0.000000 11 C 2.371531 2.570587 2.891544 2.891940 3.680995 12 H 2.321705 2.609838 3.556732 3.218077 4.370342 13 H 3.044595 2.537671 3.580208 3.786256 4.359338 14 C 2.930618 3.677766 2.116913 2.358638 2.581556 15 H 3.807999 4.335278 2.397188 3.033479 2.556401 16 H 3.273192 4.384534 2.386338 2.310628 2.598504 11 12 13 14 15 11 C 0.000000 12 H 1.100101 0.000000 13 H 1.100394 1.858116 0.000000 14 C 1.381717 2.152769 2.152213 0.000000 15 H 2.157620 3.103832 2.484827 1.100101 0.000000 16 H 2.152762 2.478557 3.096253 1.099660 1.857727 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 -1.253703 -0.696617 -0.290260 2 1 0 -1.827468 -1.220046 -1.072003 3 6 0 -1.256088 0.700429 -0.283992 4 1 0 -1.848903 1.230074 -1.046608 5 6 0 -0.386961 -1.413512 0.511342 6 1 0 -0.099867 -1.051749 1.511088 7 1 0 -0.272842 -2.496813 0.364443 8 6 0 -0.377369 1.412771 0.517062 9 1 0 -0.071455 1.034317 1.504285 10 1 0 -0.270876 2.498823 0.384890 11 6 0 1.453228 -0.691927 -0.244640 12 1 0 2.002292 -1.230512 0.541921 13 1 0 1.307576 -1.250752 -1.181319 14 6 0 1.453423 0.689683 -0.261827 15 1 0 1.283116 1.233864 -1.202616 16 1 0 2.003252 1.247837 0.509798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779133 3.8640640 2.4588680 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2347305379 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111715758083 A.U. after 13 cycles Convg = 0.3393D-08 -V/T = 1.0052 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 -0.000457421 0.001532994 -0.000166029 2 1 0.000005043 0.000197448 0.000649625 3 6 0.003951742 0.000251312 -0.000510514 4 1 0.000053849 -0.000104501 -0.000096995 5 6 0.001167824 -0.001310857 -0.001269383 6 1 -0.000359841 0.000047347 -0.000024365 7 1 0.000097864 -0.000007110 0.000115519 8 6 -0.004050362 -0.000563615 0.000332128 9 1 0.000081340 0.000293222 0.000724809 10 1 -0.000275338 -0.000434570 -0.000113695 11 6 -0.001684521 -0.001547940 -0.001025943 12 1 -0.000019402 -0.000213168 0.000197322 13 1 0.000135924 -0.000192204 0.000422625 14 6 0.000765081 0.002506518 0.001559632 15 1 0.000034987 -0.000599353 -0.000586034 16 1 0.000553229 0.000144477 -0.000208701 ------------------------------------------------------------------- Cartesian Forces: Max 0.004050362 RMS 0.001104619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002678455 RMS 0.000309570 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06228 -0.00348 0.00362 0.00505 0.00630 Eigenvalues --- 0.00644 0.00759 0.00860 0.00878 0.00915 Eigenvalues --- 0.01187 0.01322 0.01592 0.01656 0.01704 Eigenvalues --- 0.01791 0.02031 0.02095 0.02315 0.02367 Eigenvalues --- 0.02895 0.03383 0.03567 0.04299 0.04783 Eigenvalues --- 0.05099 0.05717 0.08693 0.17955 0.22921 Eigenvalues --- 0.24765 0.27591 0.28214 0.29902 0.32592 Eigenvalues --- 0.33921 0.37613 0.40682 0.41803 0.52109 Eigenvalues --- 0.53766 0.67119 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R24 R21 1 0.32107 0.31703 -0.24530 0.20919 0.20545 R3 D10 R20 D90 R14 1 -0.20280 -0.15678 0.14077 0.14063 0.13357 RFO step: Lambda0=6.749790625D-06 Lambda=-3.49755195D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.03507022 RMS(Int)= 0.00182776 Iteration 2 RMS(Cart)= 0.00116383 RMS(Int)= 0.00098164 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00098164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08239 0.00000 0.00000 -0.00114 -0.00114 2.08125 R2 2.64007 -0.00043 0.00000 0.00780 0.00943 2.64949 R3 2.61011 0.00107 0.00000 0.01695 0.01834 2.62846 R4 5.11609 -0.00002 0.00000 0.02966 0.02825 5.14435 R5 5.23055 0.00025 0.00000 0.05289 0.05499 5.28554 R6 2.08173 -0.00013 0.00000 0.00283 0.00283 2.08456 R7 2.61934 -0.00268 0.00000 -0.05659 -0.05523 2.56412 R8 5.75688 -0.00005 0.00000 0.00509 0.00390 5.76078 R9 6.31991 0.00029 0.00000 0.10084 0.09960 6.41950 R10 5.20138 -0.00051 0.00000 -0.14198 -0.14160 5.05978 R11 2.08109 -0.00041 0.00000 0.00078 0.00150 2.08260 R12 2.07710 -0.00007 0.00000 -0.00257 -0.00257 2.07454 R13 3.99912 -0.00035 0.00000 -0.00356 -0.00573 3.99340 R14 4.52863 -0.00041 0.00000 0.02007 0.02145 4.55007 R15 4.53654 -0.00023 0.00000 -0.07533 -0.07481 4.46173 R16 4.48154 -0.00012 0.00000 -0.00021 -0.00076 4.48078 R17 2.07992 0.00007 0.00000 -0.00005 0.00037 2.08029 R18 2.07725 -0.00010 0.00000 -0.00337 -0.00226 2.07500 R19 4.00039 -0.00007 0.00000 0.01461 0.01334 4.01372 R20 4.53003 -0.00001 0.00000 0.02430 0.02347 4.55350 R21 4.50953 0.00052 0.00000 0.01936 0.01943 4.52896 R22 5.46497 0.00040 0.00000 -0.08372 -0.08460 5.38037 R23 4.45718 0.00005 0.00000 -0.00956 -0.00950 4.44768 R24 4.87843 -0.00049 0.00000 0.01044 0.01034 4.88877 R25 2.07889 0.00036 0.00000 0.00184 0.00198 2.08087 R26 2.07944 -0.00028 0.00000 -0.00011 0.00078 2.08022 R27 2.61107 0.00141 0.00000 0.01681 0.01853 2.62960 R28 2.07889 -0.00042 0.00000 -0.00187 -0.00166 2.07723 R29 2.07806 0.00022 0.00000 0.00202 0.00293 2.08099 A1 2.06836 0.00000 0.00000 -0.00557 -0.00520 2.06316 A2 2.08508 0.00007 0.00000 0.01512 0.01511 2.10019 A3 2.13339 0.00016 0.00000 0.02746 0.02712 2.16051 A4 1.72980 0.00022 0.00000 0.02905 0.03035 1.76015 A5 2.11472 -0.00004 0.00000 -0.00880 -0.00926 2.10546 A6 2.06986 -0.00018 0.00000 -0.00883 -0.00863 2.06123 A7 2.11230 0.00041 0.00000 0.02092 0.01983 2.13213 A8 1.76270 0.00014 0.00000 -0.01398 -0.01690 1.74580 A9 2.08765 -0.00022 0.00000 -0.01015 -0.00941 2.07823 A10 2.35644 0.00000 0.00000 0.01373 0.01350 2.36994 A11 2.10282 0.00006 0.00000 0.03411 0.03412 2.13694 A12 1.74388 -0.00017 0.00000 -0.02683 -0.02593 1.71795 A13 1.22772 0.00033 0.00000 0.00390 0.00326 1.23099 A14 1.53972 0.00025 0.00000 0.00453 0.00298 1.54270 A15 0.75604 0.00022 0.00000 0.00892 0.00924 0.76529 A16 0.81804 0.00018 0.00000 0.00187 0.00189 0.81992 A17 2.11759 -0.00026 0.00000 -0.01916 -0.01873 2.09886 A18 2.09340 0.00026 0.00000 0.00773 0.00786 2.10126 A19 2.20608 -0.00008 0.00000 0.00291 -0.00003 2.20605 A20 2.00206 -0.00005 0.00000 0.00877 0.00825 2.01031 A21 1.26969 0.00013 0.00000 -0.02649 -0.02532 1.24437 A22 2.01950 0.00015 0.00000 0.00093 -0.00032 2.01918 A23 1.77015 0.00009 0.00000 -0.00749 -0.00784 1.76230 A24 1.54425 0.00000 0.00000 0.02830 0.02888 1.57312 A25 1.46993 0.00009 0.00000 -0.04384 -0.04349 1.42644 A26 0.79549 0.00005 0.00000 0.00491 0.00502 0.80051 A27 2.11514 0.00006 0.00000 0.01802 0.01884 2.13398 A28 2.09403 0.00004 0.00000 0.00488 0.00546 2.09949 A29 1.73158 0.00036 0.00000 -0.02416 -0.02519 1.70638 A30 2.20825 0.00035 0.00000 -0.02153 -0.02446 2.18379 A31 2.00495 -0.00018 0.00000 -0.00797 -0.01000 1.99496 A32 2.01005 -0.00007 0.00000 -0.00766 -0.00858 2.00147 A33 1.26788 0.00002 0.00000 0.01753 0.01834 1.28621 A34 1.49109 -0.00010 0.00000 0.03319 0.03410 1.52519 A35 1.54207 -0.00025 0.00000 -0.03216 -0.03179 1.51027 A36 0.79769 -0.00010 0.00000 -0.00272 -0.00278 0.79490 A37 1.37897 0.00004 0.00000 0.04175 0.04109 1.42006 A38 0.87293 0.00009 0.00000 -0.00511 -0.00440 0.86852 A39 1.02872 -0.00044 0.00000 0.00739 0.00807 1.03679 A40 2.10625 0.00010 0.00000 0.00520 0.00475 2.11100 A41 1.57246 -0.00046 0.00000 -0.02900 -0.03032 1.54214 A42 0.91110 0.00015 0.00000 0.00173 0.00249 0.91359 A43 1.04313 0.00002 0.00000 -0.00518 -0.00426 1.03888 A44 0.74677 -0.00046 0.00000 -0.00142 -0.00103 0.74574 A45 2.31430 -0.00007 0.00000 -0.04140 -0.04292 2.27138 A46 1.09612 -0.00038 0.00000 -0.02937 -0.02944 1.06668 A47 1.08043 -0.00022 0.00000 0.01779 0.01852 1.09895 A48 1.92358 -0.00017 0.00000 0.00666 0.00384 1.92742 A49 0.79199 -0.00003 0.00000 0.01395 0.01473 0.80673 A50 1.29038 -0.00006 0.00000 -0.01788 -0.01585 1.27453 A51 2.05607 0.00003 0.00000 -0.04817 -0.04791 2.00817 A52 1.73252 -0.00007 0.00000 0.03853 0.03651 1.76902 A53 1.69409 0.00024 0.00000 -0.06416 -0.06473 1.62935 A54 2.41605 -0.00023 0.00000 0.04309 0.04166 2.45770 A55 2.01092 -0.00011 0.00000 -0.00228 -0.00111 2.00981 A56 2.09251 0.00024 0.00000 -0.00461 -0.00548 2.08703 A57 2.09120 -0.00006 0.00000 0.01521 0.01482 2.10602 A58 0.80831 0.00007 0.00000 -0.01263 -0.01272 0.79558 A59 1.91437 -0.00027 0.00000 -0.00980 -0.01109 1.90327 A60 0.76440 0.00000 0.00000 -0.00331 -0.00354 0.76085 A61 2.05781 0.00014 0.00000 0.01535 0.01397 2.07177 A62 1.29083 0.00021 0.00000 0.03006 0.03087 1.32169 A63 2.34274 -0.00022 0.00000 -0.00852 -0.01163 2.33111 A64 1.33273 0.00014 0.00000 0.03729 0.03799 1.37072 A65 1.37197 0.00017 0.00000 -0.02722 -0.02672 1.34525 A66 2.10046 0.00003 0.00000 -0.00121 -0.00040 2.10006 A67 2.09309 -0.00004 0.00000 -0.00299 -0.00220 2.09089 A68 2.01131 -0.00004 0.00000 0.00495 0.00356 2.01487 A69 1.33001 -0.00025 0.00000 0.02856 0.02751 1.35752 D1 0.02319 -0.00019 0.00000 -0.00307 -0.00317 0.02003 D2 -2.94265 -0.00025 0.00000 -0.01458 -0.01426 -2.95691 D3 -1.85829 -0.00001 0.00000 0.04136 0.04118 -1.81711 D4 2.97840 0.00005 0.00000 0.00313 0.00244 2.98084 D5 0.01256 -0.00001 0.00000 -0.00837 -0.00865 0.00391 D6 1.09691 0.00023 0.00000 0.04756 0.04679 1.14370 D7 -2.72475 0.00020 0.00000 0.02753 0.02750 -2.69725 D8 0.00249 0.00006 0.00000 0.02213 0.02217 0.02466 D9 1.97023 0.00026 0.00000 0.07686 0.07608 2.04632 D10 0.60498 -0.00003 0.00000 0.02347 0.02397 0.62895 D11 -2.95096 -0.00017 0.00000 0.01807 0.01864 -2.93232 D12 -0.98322 0.00003 0.00000 0.07280 0.07255 -0.91066 D13 -2.34880 0.00009 0.00000 -0.00663 -0.00630 -2.35510 D14 2.96413 -0.00013 0.00000 -0.02130 -0.02141 2.94271 D15 -1.93981 -0.00019 0.00000 -0.10779 -0.10880 -2.04861 D16 2.15329 -0.00020 0.00000 -0.08314 -0.08223 2.07106 D17 -0.59473 -0.00014 0.00000 0.04949 0.04950 -0.54523 D18 2.95750 0.00013 0.00000 0.00897 0.00831 2.96581 D19 1.04136 0.00014 0.00000 0.02394 0.02348 1.06484 D20 0.99046 0.00015 0.00000 0.07407 0.07328 1.06374 D21 2.72438 -0.00021 0.00000 0.03769 0.03819 2.76257 D22 -0.00658 0.00006 0.00000 -0.00282 -0.00300 -0.00958 D23 -1.92272 0.00007 0.00000 0.01215 0.01217 -1.91055 D24 -1.97362 0.00009 0.00000 0.06227 0.06197 -1.91165 D25 -1.26605 -0.00007 0.00000 0.05497 0.05486 -1.21119 D26 2.28618 0.00020 0.00000 0.01446 0.01367 2.29985 D27 0.37004 0.00022 0.00000 0.02942 0.02884 0.39888 D28 0.31914 0.00023 0.00000 0.07955 0.07864 0.39778 D29 -1.38623 -0.00005 0.00000 0.07818 0.07783 -1.30841 D30 2.16600 0.00022 0.00000 0.03767 0.03664 2.20263 D31 0.24986 0.00024 0.00000 0.05263 0.05181 0.30167 D32 0.19896 0.00025 0.00000 0.10276 0.10160 0.30056 D33 -2.31108 0.00004 0.00000 0.01233 0.01186 -2.29923 D34 -2.87479 0.00014 0.00000 0.00906 0.00871 -2.86608 D35 2.44075 0.00022 0.00000 -0.01615 -0.01684 2.42390 D36 -3.11597 -0.00006 0.00000 -0.10139 -0.10004 3.06717 D37 1.30357 -0.00011 0.00000 -0.08210 -0.08290 1.22067 D38 2.00623 0.00004 0.00000 0.02264 0.02172 2.02795 D39 1.44252 0.00014 0.00000 0.01937 0.01858 1.46110 D40 0.47487 0.00023 0.00000 -0.00584 -0.00698 0.46790 D41 1.20134 -0.00006 0.00000 -0.09108 -0.09017 1.11116 D42 -0.66230 -0.00011 0.00000 -0.07180 -0.07304 -0.73533 D43 -3.09815 -0.00002 0.00000 0.10149 0.10158 -2.99657 D44 2.62132 0.00009 0.00000 0.09821 0.09843 2.71975 D45 1.65368 0.00017 0.00000 0.07300 0.07288 1.72655 D46 2.38014 -0.00011 0.00000 -0.01224 -0.01032 2.36982 D47 0.51651 -0.00016 0.00000 0.00705 0.00682 0.52332 D48 -2.47885 0.00002 0.00000 0.02347 0.02414 -2.45471 D49 1.64473 0.00009 0.00000 0.02055 0.02082 1.66554 D50 2.51483 0.00020 0.00000 0.10463 0.10628 2.62111 D51 -1.08442 -0.00042 0.00000 -0.08479 -0.08430 -1.16872 D52 3.07064 -0.00021 0.00000 -0.06170 -0.06187 3.00877 D53 -0.60417 -0.00022 0.00000 0.00162 0.00155 -0.60261 D54 -1.06910 -0.00003 0.00000 0.01309 0.01319 -1.05591 D55 2.59688 0.00015 0.00000 0.00726 0.00724 2.60413 D56 -2.80839 -0.00031 0.00000 -0.00467 -0.00472 -2.81311 D57 3.04341 -0.00011 0.00000 -0.08712 -0.08692 2.95649 D58 -1.66956 0.00013 0.00000 -0.00390 -0.00445 -1.67401 D59 2.61204 0.00012 0.00000 0.00741 0.00695 2.61899 D60 -2.03848 0.00002 0.00000 0.08982 0.08990 -1.94858 D61 1.30165 0.00018 0.00000 -0.02829 -0.02947 1.27218 D62 -2.23098 -0.00004 0.00000 0.01275 0.01240 -2.21858 D63 -0.53900 -0.00030 0.00000 0.04511 0.04423 -0.49478 D64 -0.83923 -0.00025 0.00000 -0.01252 -0.01119 -0.85042 D65 -0.92318 -0.00004 0.00000 -0.09013 -0.09032 -1.01350 D66 -1.08750 0.00028 0.00000 0.03404 0.03423 -1.05327 D67 -0.58522 0.00034 0.00000 0.02628 0.02647 -0.55875 D68 -1.69372 -0.00012 0.00000 0.04039 0.04032 -1.65341 D69 -2.18081 -0.00020 0.00000 0.04951 0.04913 -2.13168 D70 3.07154 0.00021 0.00000 -0.01098 -0.01146 3.06007 D71 -0.73539 0.00007 0.00000 -0.07281 -0.07517 -0.81056 D72 0.42322 -0.00021 0.00000 0.06979 0.06879 0.49201 D73 0.38701 -0.00013 0.00000 0.12037 0.11920 0.50622 D74 -1.37347 -0.00021 0.00000 0.06870 0.06803 -1.30545 D75 2.20252 -0.00008 0.00000 0.06554 0.06464 2.26715 D76 0.41448 -0.00037 0.00000 0.02847 0.02720 0.44168 D77 0.37827 -0.00029 0.00000 0.07905 0.07761 0.45588 D78 -1.38222 -0.00038 0.00000 0.02738 0.02644 -1.35578 D79 2.19378 -0.00024 0.00000 0.02421 0.02304 2.21682 D80 0.02074 -0.00028 0.00000 0.10354 0.10360 0.12433 D81 -0.01547 -0.00019 0.00000 0.15412 0.15401 0.13854 D82 -1.77595 -0.00028 0.00000 0.10245 0.10283 -1.67312 D83 1.80004 -0.00015 0.00000 0.09928 0.09944 1.89948 D84 -0.43893 -0.00021 0.00000 0.08651 0.08748 -0.35145 D85 -0.47513 -0.00013 0.00000 0.13709 0.13789 -0.33724 D86 -2.23562 -0.00021 0.00000 0.08542 0.08672 -2.14890 D87 1.34037 -0.00008 0.00000 0.08225 0.08332 1.42370 D88 -1.77799 -0.00010 0.00000 0.08602 0.08618 -1.69181 D89 -1.81420 -0.00002 0.00000 0.13660 0.13659 -1.67761 D90 2.70850 -0.00011 0.00000 0.08493 0.08542 2.79391 D91 0.00131 0.00002 0.00000 0.08176 0.08202 0.08333 D92 1.82407 -0.00027 0.00000 0.06621 0.06576 1.88982 D93 1.78786 -0.00019 0.00000 0.11680 0.11617 1.90403 D94 0.02737 -0.00027 0.00000 0.06512 0.06499 0.09237 D95 -2.67982 -0.00014 0.00000 0.06196 0.06160 -2.61822 D96 -0.60397 0.00045 0.00000 0.05559 0.05680 -0.54717 D97 -0.85374 0.00045 0.00000 -0.00205 0.00064 -0.85310 D98 1.47809 0.00028 0.00000 0.00917 0.00944 1.48753 D99 -2.07857 0.00015 0.00000 0.01039 0.01137 -2.06720 Item Value Threshold Converged? Maximum Force 0.002678 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.193723 0.001800 NO RMS Displacement 0.035118 0.001200 NO Predicted change in Energy=-1.055800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321193 1.939628 0.317445 2 1 0 -0.779934 1.951387 0.336281 3 6 0 0.999471 3.158937 0.455184 4 1 0 0.399808 4.074081 0.595719 5 6 0 1.005145 0.785777 -0.050649 6 1 0 2.031910 0.610228 0.309181 7 1 0 0.453751 -0.115809 -0.347747 8 6 0 2.333624 3.272139 0.235362 9 1 0 3.033773 2.445552 0.431315 10 1 0 2.805311 4.262645 0.189488 11 6 0 1.791611 1.407556 -1.910901 12 1 0 2.457508 0.531636 -1.954207 13 1 0 0.794814 1.259874 -2.354025 14 6 0 2.339470 2.682304 -1.805059 15 1 0 1.747456 3.565681 -2.083357 16 1 0 3.432132 2.813384 -1.844691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101351 0.000000 3 C 1.402051 2.153740 0.000000 4 H 2.153951 2.442320 1.103102 0.000000 5 C 1.390919 2.166765 2.426476 3.405461 0.000000 6 H 2.166547 3.115431 2.753755 3.839809 1.102063 7 H 2.164457 2.502634 3.415622 4.295139 1.097798 8 C 2.414996 3.383610 1.356872 2.124291 2.833488 9 H 2.761706 3.846764 2.155893 3.101113 2.665047 10 H 3.403472 4.268189 2.133031 2.446840 3.922610 11 C 2.722271 3.458095 3.048472 3.915433 2.113214 12 H 3.421504 4.212251 3.851460 4.825471 2.407795 13 H 2.796986 3.193081 3.397054 4.095947 2.361048 14 C 3.021594 3.853602 2.670481 3.385715 2.907780 15 H 3.231428 3.853348 2.677520 3.041722 3.522895 16 H 3.887959 4.820910 3.365512 4.091448 3.635938 6 7 8 9 10 6 H 0.000000 7 H 1.857221 0.000000 8 C 2.679973 3.918180 0.000000 9 H 2.094532 3.718067 1.100841 0.000000 10 H 3.735321 4.998931 1.098041 1.847295 0.000000 11 C 2.371127 2.560071 2.894286 2.847171 3.686564 12 H 2.304395 2.648573 3.509974 3.112214 4.317039 13 H 3.007510 2.456416 3.622440 3.765221 4.419071 14 C 2.976256 3.675476 2.123971 2.353609 2.587026 15 H 3.813117 4.270759 2.409609 3.038565 2.602046 16 H 3.384329 4.437541 2.396621 2.339700 2.575101 11 12 13 14 15 11 C 0.000000 12 H 1.101149 0.000000 13 H 1.100805 1.858692 0.000000 14 C 1.391522 2.159062 2.170399 0.000000 15 H 2.165455 3.118699 2.509489 1.099221 0.000000 16 H 2.161492 2.483599 3.102944 1.101211 1.860389 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 -1.194174 -0.786053 -0.306527 2 1 0 -1.737428 -1.321951 -1.100668 3 6 0 -1.290400 0.612077 -0.265026 4 1 0 -1.922030 1.112000 -1.018652 5 6 0 -0.271130 -1.456863 0.488873 6 1 0 -0.041953 -1.090715 1.502754 7 1 0 -0.059046 -2.520213 0.317210 8 6 0 -0.497707 1.367148 0.536602 9 1 0 -0.124034 1.002206 1.505641 10 1 0 -0.480588 2.459679 0.428079 11 6 0 1.517861 -0.572574 -0.206267 12 1 0 2.089281 -1.003199 0.630734 13 1 0 1.453559 -1.206380 -1.104002 14 6 0 1.372639 0.808144 -0.300400 15 1 0 1.105803 1.274021 -1.259588 16 1 0 1.893894 1.463282 0.414968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3613674 3.8883907 2.4630433 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2958224892 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112998824237 A.U. after 13 cycles Convg = 0.6864D-08 -V/T = 1.0053 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 0.006115341 -0.007187574 -0.003463190 2 1 0.000616461 -0.000894400 -0.000390317 3 6 -0.028577215 -0.003541433 0.006849801 4 1 -0.001606367 -0.000238375 0.000051136 5 6 -0.004602303 0.010207679 0.005256978 6 1 -0.000615444 -0.000371915 -0.001091957 7 1 -0.000454049 -0.000041057 0.000766665 8 6 0.027320900 0.001297538 -0.004442483 9 1 0.000528712 -0.000378597 0.001268846 10 1 0.001001866 0.001252655 -0.000128040 11 6 0.003776607 0.009558259 -0.000440061 12 1 -0.000325314 0.000863965 -0.000526765 13 1 0.001060016 0.001467725 0.000042011 14 6 -0.003285839 -0.011145919 -0.003667120 15 1 0.000154653 -0.000775919 -0.001268156 16 1 -0.001108027 -0.000072631 0.001182653 ------------------------------------------------------------------- Cartesian Forces: Max 0.028577215 RMS 0.006727900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017966095 RMS 0.001935078 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06240 -0.00284 0.00369 0.00521 0.00630 Eigenvalues --- 0.00655 0.00768 0.00859 0.00883 0.00940 Eigenvalues --- 0.01213 0.01323 0.01589 0.01661 0.01705 Eigenvalues --- 0.01791 0.02050 0.02097 0.02326 0.02361 Eigenvalues --- 0.02905 0.03372 0.03568 0.04327 0.04744 Eigenvalues --- 0.05190 0.05762 0.08716 0.18088 0.23889 Eigenvalues --- 0.24722 0.27723 0.28356 0.30096 0.32645 Eigenvalues --- 0.33785 0.37515 0.40685 0.41796 0.52018 Eigenvalues --- 0.53722 0.67115 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R24 R21 1 0.31988 0.31665 -0.24669 0.20953 0.20414 R3 D10 D90 R20 R14 1 -0.20277 -0.15133 0.14890 0.14015 0.13652 RFO step: Lambda0=8.989845753D-05 Lambda=-4.51881617D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.02731371 RMS(Int)= 0.00116772 Iteration 2 RMS(Cart)= 0.00070028 RMS(Int)= 0.00065649 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00065649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08125 -0.00063 0.00000 0.00183 0.00183 2.08309 R2 2.64949 -0.00165 0.00000 -0.01208 -0.01193 2.63757 R3 2.62846 -0.00754 0.00000 -0.02773 -0.02712 2.60133 R4 5.14435 -0.00022 0.00000 0.03268 0.03201 5.17636 R5 5.28554 -0.00151 0.00000 0.06716 0.06731 5.35285 R6 2.08456 0.00068 0.00000 -0.00499 -0.00499 2.07957 R7 2.56412 0.01797 0.00000 0.08481 0.08597 2.65009 R8 5.76078 0.00055 0.00000 0.04194 0.04179 5.80256 R9 6.41950 -0.00253 0.00000 0.08683 0.08670 6.50620 R10 5.05978 0.00400 0.00000 -0.00766 -0.00739 5.05239 R11 2.08260 0.00025 0.00000 -0.00254 -0.00128 2.08131 R12 2.07454 0.00005 0.00000 0.00228 0.00228 2.07682 R13 3.99340 0.00174 0.00000 0.03811 0.03691 4.03031 R14 4.55007 0.00233 0.00000 0.06059 0.06068 4.61076 R15 4.46173 0.00071 0.00000 0.01131 0.01223 4.47397 R16 4.48078 -0.00029 0.00000 -0.02406 -0.02447 4.45631 R17 2.08029 -0.00099 0.00000 -0.00071 -0.00037 2.07992 R18 2.07500 -0.00029 0.00000 -0.00096 -0.00006 2.07494 R19 4.01372 0.00027 0.00000 -0.04288 -0.04402 3.96970 R20 4.55350 0.00128 0.00000 0.03211 0.03190 4.58540 R21 4.52896 -0.00300 0.00000 -0.07017 -0.07010 4.45886 R22 5.38037 -0.00021 0.00000 -0.09675 -0.09733 5.28305 R23 4.44768 0.00078 0.00000 -0.00958 -0.01015 4.43752 R24 4.88877 0.00201 0.00000 -0.01324 -0.01328 4.87549 R25 2.08087 -0.00219 0.00000 -0.00243 -0.00204 2.07883 R26 2.08022 -0.00027 0.00000 -0.00471 -0.00460 2.07562 R27 2.62960 -0.00771 0.00000 -0.02309 -0.02239 2.60721 R28 2.07723 0.00063 0.00000 -0.00393 -0.00332 2.07391 R29 2.08099 0.00076 0.00000 0.00273 0.00354 2.08453 A1 2.06316 -0.00118 0.00000 -0.00515 -0.00514 2.05802 A2 2.10019 -0.00017 0.00000 -0.01089 -0.01086 2.08933 A3 2.16051 -0.00044 0.00000 0.00892 0.00877 2.16927 A4 1.76015 -0.00048 0.00000 0.01462 0.01458 1.77473 A5 2.10546 0.00127 0.00000 0.01801 0.01786 2.12332 A6 2.06123 0.00117 0.00000 0.01818 0.01793 2.07916 A7 2.13213 -0.00290 0.00000 -0.03226 -0.03219 2.09994 A8 1.74580 -0.00120 0.00000 -0.03714 -0.03776 1.70805 A9 2.07823 0.00163 0.00000 0.01138 0.01138 2.08962 A10 2.36994 -0.00034 0.00000 0.01824 0.01780 2.38774 A11 2.13694 -0.00050 0.00000 0.03190 0.03144 2.16838 A12 1.71795 0.00154 0.00000 0.00266 0.00407 1.72202 A13 1.23099 -0.00200 0.00000 -0.04207 -0.04178 1.18920 A14 1.54270 -0.00181 0.00000 -0.04634 -0.04626 1.49644 A15 0.76529 -0.00196 0.00000 -0.01417 -0.01387 0.75142 A16 0.81992 -0.00166 0.00000 -0.02652 -0.02619 0.79373 A17 2.09886 0.00148 0.00000 0.02438 0.02508 2.12395 A18 2.10126 -0.00136 0.00000 -0.01073 -0.01105 2.09021 A19 2.20605 0.00084 0.00000 -0.00608 -0.00699 2.19907 A20 2.01031 -0.00022 0.00000 -0.01286 -0.01315 1.99716 A21 1.24437 -0.00072 0.00000 -0.05324 -0.05229 1.19208 A22 2.01918 -0.00121 0.00000 -0.04407 -0.04506 1.97412 A23 1.76230 -0.00020 0.00000 0.01986 0.01973 1.78203 A24 1.57312 0.00027 0.00000 0.04830 0.04823 1.62135 A25 1.42644 0.00001 0.00000 0.00174 0.00236 1.42880 A26 0.80051 -0.00064 0.00000 -0.00573 -0.00562 0.79489 A27 2.13398 -0.00053 0.00000 -0.00744 -0.00685 2.12713 A28 2.09949 -0.00048 0.00000 -0.01064 -0.01036 2.08913 A29 1.70638 -0.00205 0.00000 0.00001 -0.00066 1.70573 A30 2.18379 -0.00152 0.00000 0.00883 0.00682 2.19062 A31 1.99496 0.00121 0.00000 0.00762 0.00627 2.00123 A32 2.00147 0.00061 0.00000 0.01565 0.01368 2.01515 A33 1.28621 0.00048 0.00000 0.04253 0.04327 1.32948 A34 1.52519 0.00103 0.00000 0.04629 0.04667 1.57186 A35 1.51027 0.00106 0.00000 -0.01640 -0.01594 1.49433 A36 0.79490 0.00062 0.00000 0.00495 0.00489 0.79980 A37 1.42006 -0.00102 0.00000 0.01498 0.01394 1.43400 A38 0.86852 -0.00108 0.00000 -0.00233 -0.00184 0.86669 A39 1.03679 0.00208 0.00000 0.00893 0.00938 1.04617 A40 2.11100 -0.00067 0.00000 -0.00302 -0.00325 2.10775 A41 1.54214 0.00221 0.00000 -0.01684 -0.01760 1.52454 A42 0.91359 -0.00174 0.00000 -0.01142 -0.01122 0.90236 A43 1.03888 -0.00075 0.00000 0.00325 0.00372 1.04260 A44 0.74574 0.00283 0.00000 0.01478 0.01497 0.76071 A45 2.27138 0.00026 0.00000 -0.02946 -0.02972 2.24165 A46 1.06668 0.00244 0.00000 -0.00869 -0.00910 1.05759 A47 1.09895 0.00076 0.00000 0.00793 0.00852 1.10747 A48 1.92742 0.00022 0.00000 -0.00228 -0.00408 1.92334 A49 0.80673 -0.00001 0.00000 0.01193 0.01281 0.81954 A50 1.27453 0.00062 0.00000 -0.01673 -0.01563 1.25890 A51 2.00817 -0.00032 0.00000 -0.02023 -0.02048 1.98768 A52 1.76902 -0.00006 0.00000 0.03456 0.03392 1.80294 A53 1.62935 -0.00159 0.00000 -0.05448 -0.05479 1.57456 A54 2.45770 0.00139 0.00000 0.03649 0.03630 2.49400 A55 2.00981 0.00056 0.00000 0.01014 0.01066 2.02046 A56 2.08703 -0.00161 0.00000 -0.00228 -0.00252 2.08451 A57 2.10602 0.00076 0.00000 -0.00780 -0.00795 2.09807 A58 0.79558 -0.00101 0.00000 -0.01645 -0.01642 0.77917 A59 1.90327 0.00155 0.00000 -0.00256 -0.00371 1.89957 A60 0.76085 -0.00020 0.00000 0.00372 0.00366 0.76451 A61 2.07177 0.00016 0.00000 0.04624 0.04509 2.11687 A62 1.32169 -0.00135 0.00000 0.01585 0.01663 1.33833 A63 2.33111 0.00120 0.00000 -0.00399 -0.00625 2.32486 A64 1.37072 0.00052 0.00000 0.06449 0.06516 1.43588 A65 1.34525 -0.00136 0.00000 -0.04122 -0.04041 1.30484 A66 2.10006 -0.00180 0.00000 -0.02252 -0.02204 2.07802 A67 2.09089 0.00110 0.00000 0.00869 0.00850 2.09939 A68 2.01487 0.00071 0.00000 0.00687 0.00656 2.02143 A69 1.35752 0.00165 0.00000 0.01129 0.01072 1.36824 D1 0.02003 -0.00013 0.00000 0.00282 0.00262 0.02265 D2 -2.95691 0.00047 0.00000 0.02061 0.02037 -2.93653 D3 -1.81711 -0.00160 0.00000 0.01605 0.01520 -1.80191 D4 2.98084 -0.00069 0.00000 0.01393 0.01349 2.99433 D5 0.00391 -0.00010 0.00000 0.03171 0.03124 0.03515 D6 1.14370 -0.00217 0.00000 0.02715 0.02607 1.16977 D7 -2.69725 -0.00036 0.00000 -0.00521 -0.00533 -2.70259 D8 0.02466 -0.00068 0.00000 -0.00607 -0.00603 0.01863 D9 2.04632 -0.00091 0.00000 0.05324 0.05214 2.09845 D10 0.62895 0.00032 0.00000 -0.01722 -0.01706 0.61190 D11 -2.93232 -0.00001 0.00000 -0.01809 -0.01775 -2.95007 D12 -0.91066 -0.00023 0.00000 0.04122 0.04041 -0.87025 D13 -2.35510 -0.00033 0.00000 0.02417 0.02472 -2.33039 D14 2.94271 0.00083 0.00000 0.01366 0.01347 2.95618 D15 -2.04861 0.00076 0.00000 -0.05352 -0.05393 -2.10254 D16 2.07106 0.00142 0.00000 -0.03776 -0.03755 2.03351 D17 -0.54523 -0.00003 0.00000 -0.01818 -0.01829 -0.56352 D18 2.96581 -0.00093 0.00000 0.01431 0.01409 2.97990 D19 1.06484 -0.00080 0.00000 -0.00115 -0.00140 1.06344 D20 1.06374 -0.00075 0.00000 0.04128 0.04174 1.10548 D21 2.76257 0.00061 0.00000 -0.00079 -0.00100 2.76157 D22 -0.00958 -0.00028 0.00000 0.03170 0.03138 0.02181 D23 -1.91055 -0.00016 0.00000 0.01624 0.01589 -1.89465 D24 -1.91165 -0.00011 0.00000 0.05867 0.05903 -1.85262 D25 -1.21119 -0.00060 0.00000 0.00232 0.00198 -1.20920 D26 2.29985 -0.00149 0.00000 0.03480 0.03436 2.33422 D27 0.39888 -0.00137 0.00000 0.01935 0.01888 0.41776 D28 0.39778 -0.00132 0.00000 0.06178 0.06201 0.45979 D29 -1.30841 -0.00059 0.00000 0.01081 0.01008 -1.29833 D30 2.20263 -0.00148 0.00000 0.04329 0.04246 2.24509 D31 0.30167 -0.00136 0.00000 0.02784 0.02697 0.32863 D32 0.30056 -0.00131 0.00000 0.07027 0.07010 0.37067 D33 -2.29923 -0.00012 0.00000 -0.00672 -0.00694 -2.30617 D34 -2.86608 -0.00042 0.00000 -0.00623 -0.00614 -2.87222 D35 2.42390 -0.00110 0.00000 -0.02091 -0.02136 2.40254 D36 3.06717 0.00108 0.00000 -0.06728 -0.06733 2.99984 D37 1.22067 0.00158 0.00000 -0.06780 -0.06799 1.15268 D38 2.02795 -0.00051 0.00000 0.01695 0.01729 2.04524 D39 1.46110 -0.00081 0.00000 0.01743 0.01809 1.47919 D40 0.46790 -0.00148 0.00000 0.00276 0.00287 0.47076 D41 1.11116 0.00069 0.00000 -0.04361 -0.04310 1.06807 D42 -0.73533 0.00120 0.00000 -0.04413 -0.04377 -0.77910 D43 -2.99657 -0.00044 0.00000 0.07703 0.07704 -2.91954 D44 2.71975 -0.00074 0.00000 0.07752 0.07784 2.79760 D45 1.72655 -0.00142 0.00000 0.06285 0.06262 1.78917 D46 2.36982 0.00076 0.00000 0.01648 0.01665 2.38648 D47 0.52332 0.00126 0.00000 0.01595 0.01599 0.53931 D48 -2.45471 -0.00005 0.00000 0.01067 0.01058 -2.44413 D49 1.66554 -0.00054 0.00000 0.01853 0.01944 1.68498 D50 2.62111 -0.00159 0.00000 0.07311 0.07373 2.69484 D51 -1.16872 0.00187 0.00000 -0.05975 -0.05912 -1.22785 D52 3.00877 0.00053 0.00000 -0.06938 -0.06885 2.93993 D53 -0.60261 0.00004 0.00000 -0.00930 -0.00897 -0.61159 D54 -1.05591 -0.00097 0.00000 -0.01172 -0.01108 -1.06699 D55 2.60413 -0.00113 0.00000 -0.01047 -0.01049 2.59363 D56 -2.81311 0.00203 0.00000 0.00376 0.00348 -2.80963 D57 2.95649 0.00098 0.00000 -0.06906 -0.06907 2.88742 D58 -1.67401 -0.00183 0.00000 -0.03876 -0.03784 -1.71185 D59 2.61899 -0.00152 0.00000 -0.02283 -0.02257 2.59642 D60 -1.94858 -0.00096 0.00000 0.04579 0.04601 -1.90257 D61 1.27218 -0.00063 0.00000 0.02354 0.02357 1.29574 D62 -2.21858 -0.00009 0.00000 -0.01053 -0.01040 -2.22898 D63 -0.49478 0.00213 0.00000 0.05830 0.05831 -0.43647 D64 -0.85042 0.00092 0.00000 -0.01045 -0.00869 -0.85911 D65 -1.01350 0.00064 0.00000 -0.07415 -0.07391 -1.08741 D66 -1.05327 -0.00157 0.00000 -0.00417 -0.00381 -1.05708 D67 -0.55875 -0.00249 0.00000 -0.01359 -0.01334 -0.57209 D68 -1.65341 0.00083 0.00000 0.01105 0.01115 -1.64225 D69 -2.13168 0.00153 0.00000 0.00783 0.00778 -2.12389 D70 3.06007 -0.00115 0.00000 -0.03438 -0.03438 3.02570 D71 -0.81056 -0.00096 0.00000 -0.06311 -0.06436 -0.87492 D72 0.49201 0.00110 0.00000 0.05759 0.05740 0.54941 D73 0.50622 0.00024 0.00000 0.09624 0.09570 0.60192 D74 -1.30545 0.00042 0.00000 0.02080 0.02050 -1.28494 D75 2.26715 0.00021 0.00000 0.03749 0.03689 2.30404 D76 0.44168 0.00257 0.00000 0.03631 0.03627 0.47795 D77 0.45588 0.00171 0.00000 0.07496 0.07458 0.53046 D78 -1.35578 0.00189 0.00000 -0.00048 -0.00062 -1.35640 D79 2.21682 0.00169 0.00000 0.01621 0.01576 2.23258 D80 0.12433 0.00158 0.00000 0.08996 0.08970 0.21403 D81 0.13854 0.00072 0.00000 0.12860 0.12800 0.26654 D82 -1.67312 0.00089 0.00000 0.05317 0.05280 -1.62032 D83 1.89948 0.00069 0.00000 0.06986 0.06919 1.96866 D84 -0.35145 0.00156 0.00000 0.07249 0.07354 -0.27791 D85 -0.33724 0.00071 0.00000 0.11113 0.11184 -0.22540 D86 -2.14890 0.00088 0.00000 0.03570 0.03664 -2.11226 D87 1.42370 0.00068 0.00000 0.05239 0.05303 1.47672 D88 -1.69181 0.00100 0.00000 0.07341 0.07382 -1.61800 D89 -1.67761 0.00014 0.00000 0.11205 0.11212 -1.56549 D90 2.79391 0.00032 0.00000 0.03662 0.03692 2.83083 D91 0.08333 0.00011 0.00000 0.05331 0.05330 0.13663 D92 1.88982 0.00162 0.00000 0.07075 0.07069 1.96051 D93 1.90403 0.00076 0.00000 0.10939 0.10899 2.01302 D94 0.09237 0.00094 0.00000 0.03396 0.03379 0.12615 D95 -2.61822 0.00073 0.00000 0.05065 0.05018 -2.56805 D96 -0.54717 -0.00230 0.00000 0.04851 0.05087 -0.49630 D97 -0.85310 -0.00265 0.00000 -0.00878 -0.00638 -0.85948 D98 1.48753 -0.00141 0.00000 0.01991 0.02036 1.50789 D99 -2.06720 -0.00108 0.00000 0.00475 0.00555 -2.06165 Item Value Threshold Converged? Maximum Force 0.017966 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.146424 0.001800 NO RMS Displacement 0.027356 0.001200 NO Predicted change in Energy=-2.703589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.316009 1.950338 0.314328 2 1 0 -0.786158 1.964087 0.326599 3 6 0 0.986422 3.164747 0.468750 4 1 0 0.401034 4.084557 0.618039 5 6 0 0.979984 0.799042 -0.044260 6 1 0 2.004912 0.590756 0.300970 7 1 0 0.407417 -0.093513 -0.332915 8 6 0 2.363612 3.249925 0.218304 9 1 0 3.042260 2.404431 0.408034 10 1 0 2.852207 4.232920 0.193309 11 6 0 1.827978 1.407192 -1.904280 12 1 0 2.530420 0.560637 -1.913073 13 1 0 0.850784 1.221588 -2.370183 14 6 0 2.317512 2.693409 -1.806791 15 1 0 1.669972 3.533131 -2.089618 16 1 0 3.402679 2.881753 -1.867876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102321 0.000000 3 C 1.395739 2.145655 0.000000 4 H 2.157397 2.447603 1.100463 0.000000 5 C 1.376566 2.148052 2.420698 3.401240 0.000000 6 H 2.168188 3.110751 2.773247 3.857409 1.101383 7 H 2.145835 2.468461 3.405022 4.284931 1.099004 8 C 2.427102 3.403845 1.402365 2.169818 2.826693 9 H 2.765398 3.854519 2.192768 3.137355 2.652325 10 H 3.414253 4.289880 2.167490 2.492119 3.918313 11 C 2.739212 3.481474 3.070584 3.945446 2.132749 12 H 3.434560 4.240931 3.852064 4.833097 2.439908 13 H 2.832607 3.240913 3.442935 4.162732 2.367521 14 C 3.009538 3.836149 2.678067 3.389392 2.912752 15 H 3.180787 3.785839 2.673610 3.040671 3.483506 16 H 3.893210 4.817073 3.373159 4.078772 3.678684 6 7 8 9 10 6 H 0.000000 7 H 1.849872 0.000000 8 C 2.684526 3.912687 0.000000 9 H 2.092121 3.705554 1.100645 0.000000 10 H 3.740970 4.997193 1.098012 1.850837 0.000000 11 C 2.358178 2.596016 2.861456 2.795668 3.665196 12 H 2.275753 2.726161 3.435529 3.008171 4.245710 13 H 2.977418 2.465061 3.619815 3.730974 4.432302 14 C 2.993581 3.686151 2.100677 2.348237 2.579998 15 H 3.805872 4.222866 2.426488 3.065192 2.664421 16 H 3.450552 4.492206 2.359525 2.353190 2.525303 11 12 13 14 15 11 C 0.000000 12 H 1.100071 0.000000 13 H 1.098372 1.861983 0.000000 14 C 1.379675 2.146006 2.152895 0.000000 15 H 2.139844 3.099558 2.468403 1.097466 0.000000 16 H 2.157624 2.480012 3.085551 1.103083 1.864333 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 -1.284045 -0.631140 -0.304987 2 1 0 -1.889432 -1.098968 -1.098558 3 6 0 -1.226891 0.762786 -0.262647 4 1 0 -1.798815 1.345005 -1.000849 5 6 0 -0.462592 -1.411964 0.476334 6 1 0 -0.167510 -1.105191 1.492140 7 1 0 -0.402126 -2.493828 0.292694 8 6 0 -0.290010 1.408296 0.557231 9 1 0 0.039875 0.976507 1.514390 10 1 0 -0.148307 2.493721 0.471200 11 6 0 1.450375 -0.738725 -0.183913 12 1 0 1.958058 -1.186542 0.683195 13 1 0 1.338093 -1.390790 -1.060625 14 6 0 1.447072 0.632778 -0.333815 15 1 0 1.212064 1.061073 -1.316550 16 1 0 2.054643 1.266826 0.333743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3815242 3.8605551 2.4651054 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2522846147 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112949285230 A.U. after 15 cycles Convg = 0.2309D-08 -V/T = 1.0053 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 -0.003401689 0.006807433 0.001872469 2 1 -0.000304713 -0.000459838 0.000056364 3 6 0.021546454 -0.000695266 -0.003168787 4 1 0.000683123 -0.000245902 0.000314476 5 6 0.004696507 -0.005939097 -0.002251915 6 1 -0.000426044 0.000452996 0.000405357 7 1 0.000181956 -0.000284117 -0.000451685 8 6 -0.020168207 -0.000884422 0.000793728 9 1 -0.001338011 0.000355668 0.002300343 10 1 -0.000596281 0.000277598 -0.000416484 11 6 -0.002015820 -0.005025693 0.000688142 12 1 -0.000826974 -0.000672201 -0.000656622 13 1 -0.000743628 -0.000388324 -0.000243743 14 6 0.003954884 0.004407242 0.001902736 15 1 0.000464980 0.002408076 -0.001492215 16 1 -0.001706537 -0.000114153 0.000347835 ------------------------------------------------------------------- Cartesian Forces: Max 0.021546454 RMS 0.004783822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013599834 RMS 0.001388592 Search for a saddle point. Step number 21 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 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06278 -0.00593 0.00367 0.00512 0.00638 Eigenvalues --- 0.00656 0.00772 0.00858 0.00885 0.00935 Eigenvalues --- 0.01213 0.01325 0.01591 0.01653 0.01702 Eigenvalues --- 0.01785 0.02048 0.02093 0.02326 0.02354 Eigenvalues --- 0.02900 0.03358 0.03544 0.04336 0.04710 Eigenvalues --- 0.05176 0.05764 0.08696 0.18153 0.24465 Eigenvalues --- 0.25500 0.27829 0.28549 0.30600 0.32739 Eigenvalues --- 0.33936 0.37404 0.40687 0.41819 0.51919 Eigenvalues --- 0.53506 0.67112 Eigenvectors required to have negative eigenvalues: R19 R13 R27 R24 R21 1 0.32114 0.31297 -0.24614 0.21090 0.20880 R3 D10 D90 R20 R14 1 -0.20480 -0.15013 0.14404 0.13554 0.12963 RFO step: Lambda0=2.770190135D-05 Lambda=-6.00624911D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.03048758 RMS(Int)= 0.00143681 Iteration 2 RMS(Cart)= 0.00092999 RMS(Int)= 0.00084169 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00084169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08309 0.00030 0.00000 -0.00114 -0.00114 2.08194 R2 2.63757 -0.00003 0.00000 0.00683 0.00799 2.64556 R3 2.60133 0.00446 0.00000 0.01933 0.02046 2.62179 R4 5.17636 -0.00002 0.00000 0.05427 0.05304 5.22940 R5 5.35285 0.00136 0.00000 0.10732 0.10901 5.46186 R6 2.07957 -0.00053 0.00000 0.00358 0.00358 2.08315 R7 2.65009 -0.01360 0.00000 -0.07077 -0.06942 2.58067 R8 5.80256 -0.00103 0.00000 0.01186 0.01053 5.81309 R9 6.50620 0.00116 0.00000 0.11694 0.11533 6.62153 R10 5.05239 -0.00187 0.00000 -0.01587 -0.01556 5.03683 R11 2.08131 -0.00107 0.00000 -0.00118 0.00004 2.08135 R12 2.07682 0.00025 0.00000 -0.00221 -0.00221 2.07461 R13 4.03031 -0.00125 0.00000 0.04581 0.04379 4.07410 R14 4.61076 -0.00167 0.00000 0.03782 0.03851 4.64926 R15 4.47397 0.00003 0.00000 0.00547 0.00681 4.48077 R16 4.45631 -0.00006 0.00000 -0.00703 -0.00788 4.44843 R17 2.07992 0.00038 0.00000 0.00191 0.00184 2.08175 R18 2.07494 0.00106 0.00000 0.00131 0.00187 2.07681 R19 3.96970 0.00002 0.00000 -0.00696 -0.00758 3.96212 R20 4.58540 -0.00054 0.00000 0.05076 0.05036 4.63575 R21 4.45886 0.00140 0.00000 -0.04377 -0.04366 4.41519 R22 5.28305 0.00012 0.00000 -0.05941 -0.05931 5.22374 R23 4.43752 0.00002 0.00000 0.04393 0.04322 4.48074 R24 4.87549 -0.00099 0.00000 -0.01936 -0.01905 4.85644 R25 2.07883 0.00098 0.00000 0.00303 0.00347 2.08231 R26 2.07562 0.00018 0.00000 0.00562 0.00663 2.08225 R27 2.60721 0.00433 0.00000 0.01362 0.01512 2.62233 R28 2.07391 0.00045 0.00000 0.01457 0.01475 2.08866 R29 2.08453 -0.00252 0.00000 -0.00624 -0.00545 2.07908 A1 2.05802 0.00114 0.00000 0.01764 0.01754 2.07556 A2 2.08933 -0.00008 0.00000 -0.00810 -0.00789 2.08144 A3 2.16927 0.00015 0.00000 0.01591 0.01593 2.18520 A4 1.77473 0.00019 0.00000 0.02347 0.02405 1.79878 A5 2.12332 -0.00098 0.00000 -0.00844 -0.00866 2.11465 A6 2.07916 -0.00093 0.00000 -0.01452 -0.01436 2.06480 A7 2.09994 0.00211 0.00000 0.02139 0.02052 2.12046 A8 1.70805 0.00096 0.00000 -0.01207 -0.01417 1.69388 A9 2.08962 -0.00111 0.00000 -0.00828 -0.00771 2.08191 A10 2.38774 0.00018 0.00000 0.01386 0.01391 2.40165 A11 2.16838 0.00022 0.00000 0.03216 0.03226 2.20063 A12 1.72202 -0.00120 0.00000 -0.01717 -0.01635 1.70567 A13 1.18920 0.00131 0.00000 -0.01379 -0.01424 1.17496 A14 1.49644 0.00117 0.00000 -0.01905 -0.01992 1.47652 A15 0.75142 0.00142 0.00000 0.00927 0.00976 0.76118 A16 0.79373 0.00114 0.00000 0.00050 0.00092 0.79466 A17 2.12395 -0.00096 0.00000 0.00102 0.00176 2.12571 A18 2.09021 0.00087 0.00000 0.00135 0.00126 2.09147 A19 2.19907 -0.00053 0.00000 -0.01547 -0.01761 2.18146 A20 1.99716 0.00008 0.00000 0.00327 0.00254 1.99970 A21 1.19208 0.00065 0.00000 -0.04961 -0.04865 1.14343 A22 1.97412 0.00088 0.00000 -0.04071 -0.04203 1.93209 A23 1.78203 0.00007 0.00000 0.00924 0.00894 1.79097 A24 1.62135 -0.00024 0.00000 0.04511 0.04548 1.66683 A25 1.42880 0.00003 0.00000 -0.01918 -0.01814 1.41066 A26 0.79489 0.00030 0.00000 -0.00296 -0.00260 0.79230 A27 2.12713 -0.00003 0.00000 -0.01713 -0.01614 2.11099 A28 2.08913 0.00057 0.00000 0.01489 0.01552 2.10465 A29 1.70573 0.00166 0.00000 0.00308 0.00233 1.70806 A30 2.19062 0.00087 0.00000 0.00388 0.00200 2.19262 A31 2.00123 -0.00083 0.00000 -0.00675 -0.00838 1.99285 A32 2.01515 0.00007 0.00000 0.02454 0.02377 2.03893 A33 1.32948 0.00015 0.00000 0.05540 0.05580 1.38528 A34 1.57186 -0.00108 0.00000 0.01581 0.01672 1.58858 A35 1.49433 -0.00070 0.00000 -0.03852 -0.03816 1.45617 A36 0.79980 -0.00075 0.00000 -0.00532 -0.00545 0.79435 A37 1.43400 0.00054 0.00000 0.01103 0.01058 1.44457 A38 0.86669 0.00048 0.00000 -0.00253 -0.00172 0.86497 A39 1.04617 -0.00191 0.00000 -0.00767 -0.00724 1.03893 A40 2.10775 0.00041 0.00000 -0.01819 -0.01882 2.08893 A41 1.52454 -0.00158 0.00000 -0.02615 -0.02730 1.49724 A42 0.90236 0.00086 0.00000 -0.00022 0.00043 0.90280 A43 1.04260 0.00019 0.00000 -0.00076 0.00035 1.04295 A44 0.76071 -0.00227 0.00000 -0.01410 -0.01369 0.74703 A45 2.24165 -0.00023 0.00000 -0.05907 -0.05977 2.18189 A46 1.05759 -0.00153 0.00000 -0.02076 -0.02058 1.03700 A47 1.10747 -0.00111 0.00000 0.00450 0.00483 1.11230 A48 1.92334 -0.00040 0.00000 0.00155 -0.00110 1.92224 A49 0.81954 -0.00038 0.00000 0.01203 0.01256 0.83210 A50 1.25890 -0.00017 0.00000 -0.03094 -0.02927 1.22964 A51 1.98768 0.00038 0.00000 -0.03652 -0.03649 1.95119 A52 1.80294 -0.00014 0.00000 0.04146 0.03989 1.84282 A53 1.57456 0.00137 0.00000 -0.06117 -0.06165 1.51291 A54 2.49400 -0.00124 0.00000 0.03051 0.02918 2.52318 A55 2.02046 -0.00037 0.00000 -0.00174 -0.00070 2.01976 A56 2.08451 0.00116 0.00000 0.00435 0.00359 2.08810 A57 2.09807 -0.00066 0.00000 0.00576 0.00537 2.10344 A58 0.77917 0.00039 0.00000 -0.01626 -0.01575 0.76342 A59 1.89957 -0.00101 0.00000 -0.01979 -0.02034 1.87923 A60 0.76451 0.00017 0.00000 -0.00167 -0.00210 0.76241 A61 2.11687 -0.00037 0.00000 0.02431 0.02347 2.14034 A62 1.33833 0.00110 0.00000 0.01779 0.01814 1.35647 A63 2.32486 -0.00064 0.00000 -0.02107 -0.02357 2.30128 A64 1.43588 -0.00066 0.00000 0.04534 0.04598 1.48186 A65 1.30484 0.00078 0.00000 -0.04614 -0.04601 1.25883 A66 2.07802 0.00161 0.00000 0.02111 0.02139 2.09940 A67 2.09939 -0.00066 0.00000 0.00346 0.00338 2.10277 A68 2.02143 -0.00099 0.00000 -0.02136 -0.02151 1.99992 A69 1.36824 -0.00172 0.00000 -0.01609 -0.01666 1.35157 D1 0.02265 0.00011 0.00000 0.00836 0.00819 0.03084 D2 -2.93653 -0.00019 0.00000 0.01810 0.01853 -2.91800 D3 -1.80191 0.00120 0.00000 0.04017 0.03962 -1.76230 D4 2.99433 0.00056 0.00000 0.01504 0.01430 3.00863 D5 0.03515 0.00026 0.00000 0.02479 0.02464 0.05979 D6 1.16977 0.00165 0.00000 0.04686 0.04573 1.21549 D7 -2.70259 0.00038 0.00000 -0.00207 -0.00183 -2.70442 D8 0.01863 0.00038 0.00000 0.01443 0.01460 0.03323 D9 2.09845 0.00044 0.00000 0.07306 0.07160 2.17005 D10 0.61190 -0.00019 0.00000 -0.01132 -0.01038 0.60152 D11 -2.95007 -0.00019 0.00000 0.00519 0.00605 -2.94402 D12 -0.87025 -0.00013 0.00000 0.06381 0.06305 -0.80720 D13 -2.33039 0.00051 0.00000 0.01964 0.02008 -2.31031 D14 2.95618 -0.00014 0.00000 -0.00148 -0.00141 2.95478 D15 -2.10254 -0.00012 0.00000 -0.08028 -0.08051 -2.18305 D16 2.03351 -0.00059 0.00000 -0.06172 -0.06134 1.97217 D17 -0.56352 -0.00059 0.00000 -0.02794 -0.02842 -0.59194 D18 2.97990 0.00042 0.00000 -0.00031 -0.00113 2.97877 D19 1.06344 0.00034 0.00000 0.00257 0.00156 1.06501 D20 1.10548 0.00021 0.00000 0.03962 0.03930 1.14478 D21 2.76157 -0.00092 0.00000 -0.01751 -0.01732 2.74425 D22 0.02181 0.00010 0.00000 0.01011 0.00996 0.03177 D23 -1.89465 0.00002 0.00000 0.01299 0.01266 -1.88199 D24 -1.85262 -0.00011 0.00000 0.05005 0.05040 -1.80222 D25 -1.20920 -0.00015 0.00000 -0.00698 -0.00665 -1.21586 D26 2.33422 0.00086 0.00000 0.02065 0.02063 2.35485 D27 0.41776 0.00078 0.00000 0.02352 0.02333 0.44109 D28 0.45979 0.00065 0.00000 0.06058 0.06107 0.52087 D29 -1.29833 -0.00026 0.00000 0.00568 0.00571 -1.29263 D30 2.24509 0.00075 0.00000 0.03331 0.03299 2.27808 D31 0.32863 0.00067 0.00000 0.03619 0.03569 0.36432 D32 0.37067 0.00054 0.00000 0.07324 0.07343 0.44410 D33 -2.30617 0.00004 0.00000 0.01327 0.01278 -2.29339 D34 -2.87222 0.00033 0.00000 0.01292 0.01262 -2.85960 D35 2.40254 0.00099 0.00000 -0.00559 -0.00581 2.39673 D36 2.99984 -0.00048 0.00000 -0.06940 -0.06843 2.93141 D37 1.15268 -0.00108 0.00000 -0.08267 -0.08352 1.06916 D38 2.04524 0.00038 0.00000 0.03935 0.03899 2.08423 D39 1.47919 0.00067 0.00000 0.03901 0.03883 1.51802 D40 0.47076 0.00133 0.00000 0.02050 0.02040 0.49116 D41 1.06807 -0.00014 0.00000 -0.04332 -0.04222 1.02584 D42 -0.77910 -0.00074 0.00000 -0.05658 -0.05731 -0.83641 D43 -2.91954 0.00025 0.00000 0.09188 0.09170 -2.82783 D44 2.79760 0.00054 0.00000 0.09153 0.09154 2.88914 D45 1.78917 0.00120 0.00000 0.07302 0.07311 1.86229 D46 2.38648 -0.00027 0.00000 0.00921 0.01049 2.39696 D47 0.53931 -0.00087 0.00000 -0.00406 -0.00460 0.53471 D48 -2.44413 0.00003 0.00000 0.03409 0.03460 -2.40952 D49 1.68498 0.00046 0.00000 0.04757 0.04855 1.73353 D50 2.69484 0.00117 0.00000 0.10982 0.11134 2.80617 D51 -1.22785 -0.00095 0.00000 -0.06684 -0.06623 -1.29408 D52 2.93993 0.00007 0.00000 -0.04418 -0.04399 2.89594 D53 -0.61159 0.00036 0.00000 0.01190 0.01201 -0.59958 D54 -1.06699 0.00106 0.00000 0.02501 0.02558 -1.04142 D55 2.59363 0.00078 0.00000 0.00293 0.00263 2.59626 D56 -2.80963 -0.00143 0.00000 -0.01780 -0.01777 -2.82741 D57 2.88742 -0.00056 0.00000 -0.08884 -0.08883 2.79859 D58 -1.71185 0.00109 0.00000 -0.00592 -0.00501 -1.71686 D59 2.59642 0.00097 0.00000 -0.00065 -0.00077 2.59565 D60 -1.90257 0.00050 0.00000 0.08550 0.08605 -1.81652 D61 1.29574 0.00109 0.00000 0.03146 0.03152 1.32726 D62 -2.22898 0.00041 0.00000 0.00993 0.01117 -2.21781 D63 -0.43647 -0.00139 0.00000 0.03987 0.04097 -0.39550 D64 -0.85911 -0.00003 0.00000 -0.00343 -0.00137 -0.86048 D65 -1.08741 -0.00020 0.00000 -0.07150 -0.07175 -1.15915 D66 -1.05708 0.00080 0.00000 -0.00227 -0.00171 -1.05879 D67 -0.57209 0.00145 0.00000 -0.00360 -0.00287 -0.57496 D68 -1.64225 -0.00082 0.00000 0.00094 0.00131 -1.64094 D69 -2.12389 -0.00135 0.00000 -0.00276 -0.00266 -2.12656 D70 3.02570 0.00048 0.00000 -0.02675 -0.02778 2.99792 D71 -0.87492 0.00059 0.00000 -0.10557 -0.10738 -0.98230 D72 0.54941 -0.00119 0.00000 0.05173 0.05065 0.60006 D73 0.60192 -0.00054 0.00000 0.09980 0.09814 0.70006 D74 -1.28494 -0.00078 0.00000 0.01970 0.01889 -1.26605 D75 2.30404 -0.00046 0.00000 0.01697 0.01593 2.31997 D76 0.47795 -0.00218 0.00000 0.01039 0.00925 0.48721 D77 0.53046 -0.00154 0.00000 0.05846 0.05675 0.58721 D78 -1.35640 -0.00177 0.00000 -0.02164 -0.02250 -1.37890 D79 2.23258 -0.00145 0.00000 -0.02436 -0.02547 2.20712 D80 0.21403 -0.00140 0.00000 0.08924 0.08888 0.30291 D81 0.26654 -0.00076 0.00000 0.13731 0.13637 0.40291 D82 -1.62032 -0.00099 0.00000 0.05721 0.05712 -1.56320 D83 1.96866 -0.00067 0.00000 0.05449 0.05416 2.02282 D84 -0.27791 -0.00117 0.00000 0.07556 0.07671 -0.20120 D85 -0.22540 -0.00052 0.00000 0.12363 0.12420 -0.10120 D86 -2.11226 -0.00076 0.00000 0.04353 0.04495 -2.06731 D87 1.47672 -0.00043 0.00000 0.04080 0.04199 1.51871 D88 -1.61800 -0.00103 0.00000 0.08904 0.08933 -1.52867 D89 -1.56549 -0.00039 0.00000 0.13711 0.13682 -1.42867 D90 2.83083 -0.00062 0.00000 0.05701 0.05757 2.88841 D91 0.13663 -0.00030 0.00000 0.05429 0.05461 0.19124 D92 1.96051 -0.00127 0.00000 0.06785 0.06752 2.02803 D93 2.01302 -0.00062 0.00000 0.11592 0.11501 2.12803 D94 0.12615 -0.00086 0.00000 0.03582 0.03576 0.16192 D95 -2.56805 -0.00054 0.00000 0.03310 0.03280 -2.53524 D96 -0.49630 0.00145 0.00000 0.05329 0.05285 -0.44345 D97 -0.85948 0.00169 0.00000 0.01151 0.01135 -0.84813 D98 1.50789 0.00109 0.00000 0.02380 0.02390 1.53179 D99 -2.06165 0.00083 0.00000 0.03202 0.03216 -2.02949 Item Value Threshold Converged? Maximum Force 0.013600 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.159726 0.001800 NO RMS Displacement 0.030560 0.001200 NO Predicted change in Energy=-2.128420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310842 1.967135 0.316316 2 1 0 -0.790362 1.997905 0.329703 3 6 0 1.023474 3.161912 0.473098 4 1 0 0.454816 4.092329 0.634778 5 6 0 0.951978 0.790905 -0.044638 6 1 0 1.973619 0.558989 0.295294 7 1 0 0.360152 -0.084474 -0.342456 8 6 0 2.361808 3.233959 0.211139 9 1 0 3.024593 2.376289 0.407806 10 1 0 2.876155 4.204950 0.190585 11 6 0 1.863942 1.396722 -1.901868 12 1 0 2.606308 0.583831 -1.853867 13 1 0 0.908506 1.143709 -2.388964 14 6 0 2.285007 2.716385 -1.819187 15 1 0 1.601901 3.538178 -2.101407 16 1 0 3.354306 2.966276 -1.886992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101716 0.000000 3 C 1.399970 2.159971 0.000000 4 H 2.153740 2.455637 1.102356 0.000000 5 C 1.387394 2.152378 2.427929 3.407078 0.000000 6 H 2.179024 3.116289 2.776616 3.860894 1.101403 7 H 2.155346 2.472203 3.412352 4.290645 1.097835 8 C 2.412957 3.387929 1.365632 2.133749 2.832235 9 H 2.745946 3.834469 2.150801 3.098396 2.648373 10 H 3.406531 4.281793 2.144801 2.464320 3.926002 11 C 2.767278 3.519469 3.076157 3.960619 2.155920 12 H 3.448535 4.278429 3.816626 4.809556 2.460284 13 H 2.890290 3.317674 3.503963 4.247730 2.371123 14 C 3.003178 3.819927 2.654153 3.356302 2.938276 15 H 3.159176 3.742414 2.665376 3.018211 3.492879 16 H 3.887869 4.798933 3.322812 4.004293 3.727961 6 7 8 9 10 6 H 0.000000 7 H 1.850418 0.000000 8 C 2.704299 3.914727 0.000000 9 H 2.102328 3.703713 1.101617 0.000000 10 H 3.757468 5.001357 1.099000 1.847491 0.000000 11 C 2.354006 2.624327 2.843959 2.764282 3.645419 12 H 2.240493 2.788586 3.368562 2.915996 4.167146 13 H 2.946456 2.448943 3.638923 3.717391 4.460595 14 C 3.036833 3.705485 2.096665 2.371108 2.569915 15 H 3.841603 4.214197 2.453136 3.109693 2.705833 16 H 3.530397 4.545067 2.336420 2.392258 2.465617 11 12 13 14 15 11 C 0.000000 12 H 1.101909 0.000000 13 H 1.101878 1.866098 0.000000 14 C 1.387675 2.156902 2.166267 0.000000 15 H 2.166636 3.130219 2.509375 1.105271 0.000000 16 H 2.164465 2.497327 3.091224 1.100201 1.855793 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 -1.310634 -0.572405 -0.325399 2 1 0 -1.929225 -0.999122 -1.131026 3 6 0 -1.182930 0.818759 -0.234462 4 1 0 -1.732643 1.442530 -0.958281 5 6 0 -0.528613 -1.417244 0.448908 6 1 0 -0.224002 -1.149672 1.472972 7 1 0 -0.508814 -2.493494 0.233185 8 6 0 -0.239756 1.397805 0.565588 9 1 0 0.056531 0.933334 1.519548 10 1 0 -0.048907 2.478817 0.512778 11 6 0 1.443035 -0.781090 -0.147670 12 1 0 1.901173 -1.195244 0.764903 13 1 0 1.350787 -1.478820 -0.995490 14 6 0 1.458271 0.589887 -0.361761 15 1 0 1.225731 1.000614 -1.361187 16 1 0 2.073141 1.246785 0.271377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3744050 3.8600167 2.4604526 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2217143934 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113623453206 A.U. after 14 cycles Convg = 0.2800D-08 -V/T = 1.0053 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 0.004997189 -0.010125455 -0.001809202 2 1 0.000448777 0.000801479 0.000030533 3 6 -0.019598306 0.000161709 0.002370980 4 1 -0.001236307 -0.000068944 0.000290719 5 6 -0.002953209 0.007912581 0.003746015 6 1 -0.001018421 0.001082484 0.000279332 7 1 -0.000093531 -0.000107514 -0.000584025 8 6 0.018078192 0.000776019 0.001009123 9 1 0.001205872 -0.000233649 -0.000658538 10 1 -0.000212268 0.000793419 -0.000612322 11 6 0.000310000 0.007793816 -0.002057122 12 1 -0.001614093 0.001317644 -0.001113712 13 1 0.001535942 0.000827635 0.001852419 14 6 -0.002322970 -0.006380690 -0.003724693 15 1 0.001909195 -0.003619666 0.000312184 16 1 0.000563940 -0.000930868 0.000668308 ------------------------------------------------------------------- Cartesian Forces: Max 0.019598306 RMS 0.004782794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012116898 RMS 0.001430899 Search for a saddle point. Step number 22 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 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06317 -0.00196 0.00365 0.00517 0.00636 Eigenvalues --- 0.00656 0.00771 0.00856 0.00888 0.00949 Eigenvalues --- 0.01230 0.01320 0.01580 0.01643 0.01697 Eigenvalues --- 0.01780 0.02043 0.02087 0.02322 0.02345 Eigenvalues --- 0.02889 0.03324 0.03509 0.04355 0.04670 Eigenvalues --- 0.05169 0.05799 0.08676 0.18154 0.24243 Eigenvalues --- 0.26094 0.27864 0.28654 0.30795 0.32703 Eigenvalues --- 0.34366 0.37201 0.40666 0.41842 0.51774 Eigenvalues --- 0.53266 0.67107 Eigenvectors required to have negative eigenvalues: R19 R13 R27 R24 R3 1 0.31734 0.31697 -0.24543 0.20669 -0.20375 R21 D90 D10 R20 A22 1 0.19853 0.15405 -0.14937 0.14165 -0.13602 RFO step: Lambda0=1.389493437D-04 Lambda=-2.38908313D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.03386262 RMS(Int)= 0.00178410 Iteration 2 RMS(Cart)= 0.00113324 RMS(Int)= 0.00102942 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00102942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08194 -0.00043 0.00000 0.00012 0.00012 2.08206 R2 2.64556 -0.00016 0.00000 -0.00477 -0.00373 2.64183 R3 2.62179 -0.00666 0.00000 -0.00863 -0.00729 2.61450 R4 5.22940 -0.00027 0.00000 -0.04172 -0.04303 5.18636 R5 5.46186 -0.00166 0.00000 -0.09701 -0.09544 5.36642 R6 2.08315 0.00062 0.00000 -0.00061 -0.00061 2.08255 R7 2.58067 0.01212 0.00000 0.01440 0.01621 2.59688 R8 5.81309 0.00058 0.00000 -0.01806 -0.01922 5.79388 R9 6.62153 -0.00189 0.00000 -0.11427 -0.11566 6.50587 R10 5.03683 0.00235 0.00000 0.05201 0.05195 5.08878 R11 2.08135 -0.00027 0.00000 -0.00271 -0.00123 2.08012 R12 2.07461 0.00029 0.00000 0.00072 0.00072 2.07533 R13 4.07410 0.00148 0.00000 -0.02686 -0.02911 4.04499 R14 4.64926 0.00124 0.00000 -0.05095 -0.05024 4.59903 R15 4.48077 0.00022 0.00000 0.01061 0.01228 4.49306 R16 4.44843 0.00009 0.00000 0.01412 0.01314 4.46156 R17 2.08175 -0.00064 0.00000 -0.00167 -0.00137 2.08039 R18 2.07681 -0.00063 0.00000 -0.00267 -0.00178 2.07503 R19 3.96212 0.00069 0.00000 0.02072 0.01972 3.98184 R20 4.63575 0.00048 0.00000 -0.04109 -0.04146 4.59430 R21 4.41519 -0.00119 0.00000 0.04163 0.04178 4.45697 R22 5.22374 -0.00006 0.00000 0.10208 0.10120 5.32493 R23 4.48074 0.00048 0.00000 -0.00480 -0.00540 4.47535 R24 4.85644 0.00138 0.00000 0.00915 0.00949 4.86592 R25 2.08231 -0.00265 0.00000 -0.00237 -0.00186 2.08045 R26 2.08225 -0.00127 0.00000 -0.00459 -0.00366 2.07859 R27 2.62233 -0.00608 0.00000 -0.00958 -0.00749 2.61483 R28 2.08866 -0.00190 0.00000 -0.00520 -0.00490 2.08376 R29 2.07908 0.00130 0.00000 -0.00191 -0.00079 2.07829 A1 2.07556 -0.00126 0.00000 -0.00484 -0.00475 2.07081 A2 2.08144 0.00026 0.00000 0.00229 0.00235 2.08379 A3 2.18520 -0.00027 0.00000 -0.01687 -0.01698 2.16822 A4 1.79878 -0.00012 0.00000 -0.02546 -0.02488 1.77391 A5 2.11465 0.00090 0.00000 0.00179 0.00153 2.11619 A6 2.06480 0.00102 0.00000 0.00180 0.00176 2.06656 A7 2.12046 -0.00223 0.00000 -0.00126 -0.00215 2.11831 A8 1.69388 -0.00094 0.00000 0.03133 0.02920 1.72308 A9 2.08191 0.00117 0.00000 0.00079 0.00159 2.08351 A10 2.40165 -0.00041 0.00000 -0.01936 -0.01961 2.38204 A11 2.20063 -0.00033 0.00000 -0.03952 -0.03978 2.16086 A12 1.70567 0.00156 0.00000 0.00882 0.01021 1.71588 A13 1.17496 -0.00126 0.00000 0.02361 0.02312 1.19807 A14 1.47652 -0.00123 0.00000 0.02925 0.02825 1.50476 A15 0.76118 -0.00195 0.00000 -0.00350 -0.00288 0.75831 A16 0.79466 -0.00156 0.00000 0.00796 0.00842 0.80307 A17 2.12571 0.00049 0.00000 -0.00605 -0.00510 2.12061 A18 2.09147 -0.00090 0.00000 0.00077 0.00067 2.09214 A19 2.18146 0.00077 0.00000 0.01665 0.01441 2.19586 A20 1.99970 0.00038 0.00000 0.00273 0.00191 2.00161 A21 1.14343 0.00012 0.00000 0.04491 0.04633 1.18975 A22 1.93209 -0.00083 0.00000 0.03950 0.03782 1.96991 A23 1.79097 -0.00063 0.00000 -0.00685 -0.00711 1.78387 A24 1.66683 -0.00037 0.00000 -0.04653 -0.04626 1.62057 A25 1.41066 -0.00033 0.00000 0.02015 0.02122 1.43188 A26 0.79230 -0.00095 0.00000 0.00181 0.00213 0.79443 A27 2.11099 0.00005 0.00000 0.00072 0.00223 2.11321 A28 2.10465 -0.00060 0.00000 -0.00642 -0.00537 2.09928 A29 1.70806 -0.00139 0.00000 0.00791 0.00675 1.71481 A30 2.19262 -0.00092 0.00000 0.00948 0.00641 2.19903 A31 1.99285 0.00087 0.00000 0.00936 0.00705 1.99989 A32 2.03893 -0.00045 0.00000 -0.00678 -0.00836 2.03056 A33 1.38528 -0.00018 0.00000 -0.04672 -0.04603 1.33925 A34 1.58858 0.00076 0.00000 -0.04031 -0.03918 1.54940 A35 1.45617 0.00075 0.00000 0.03075 0.03121 1.48738 A36 0.79435 0.00021 0.00000 0.00139 0.00129 0.79564 A37 1.44457 -0.00086 0.00000 -0.02405 -0.02457 1.42001 A38 0.86497 -0.00129 0.00000 0.00075 0.00174 0.86671 A39 1.03893 0.00153 0.00000 -0.00506 -0.00430 1.03462 A40 2.08893 -0.00062 0.00000 0.00840 0.00772 2.09664 A41 1.49724 0.00185 0.00000 0.03170 0.03016 1.52741 A42 0.90280 -0.00132 0.00000 0.00157 0.00227 0.90507 A43 1.04295 -0.00099 0.00000 -0.00251 -0.00128 1.04167 A44 0.74703 0.00200 0.00000 -0.00058 -0.00003 0.74699 A45 2.18189 0.00032 0.00000 0.05236 0.05148 2.23336 A46 1.03700 0.00168 0.00000 0.02227 0.02199 1.05899 A47 1.11230 0.00051 0.00000 -0.01322 -0.01239 1.09992 A48 1.92224 0.00015 0.00000 0.00789 0.00468 1.92692 A49 0.83210 -0.00026 0.00000 -0.01720 -0.01618 0.81592 A50 1.22964 0.00080 0.00000 0.01726 0.01937 1.24900 A51 1.95119 -0.00032 0.00000 0.03877 0.03897 1.99016 A52 1.84282 -0.00034 0.00000 -0.03837 -0.04025 1.80257 A53 1.51291 -0.00107 0.00000 0.06890 0.06829 1.58120 A54 2.52318 0.00102 0.00000 -0.03821 -0.03947 2.48372 A55 2.01976 -0.00006 0.00000 -0.00408 -0.00281 2.01696 A56 2.08810 -0.00100 0.00000 0.00136 0.00071 2.08881 A57 2.10344 0.00087 0.00000 -0.00279 -0.00333 2.10010 A58 0.76342 -0.00075 0.00000 0.01692 0.01728 0.78070 A59 1.87923 0.00095 0.00000 0.01845 0.01723 1.89646 A60 0.76241 -0.00020 0.00000 0.00094 0.00055 0.76296 A61 2.14034 0.00026 0.00000 -0.03098 -0.03216 2.10817 A62 1.35647 -0.00117 0.00000 -0.02580 -0.02508 1.33139 A63 2.30128 0.00076 0.00000 0.02654 0.02303 2.32431 A64 1.48186 0.00049 0.00000 -0.06136 -0.06024 1.42162 A65 1.25883 -0.00060 0.00000 0.04292 0.04338 1.30221 A66 2.09940 -0.00156 0.00000 -0.00293 -0.00224 2.09716 A67 2.10277 0.00050 0.00000 -0.00347 -0.00321 2.09956 A68 1.99992 0.00106 0.00000 0.00672 0.00597 2.00588 A69 1.35157 0.00174 0.00000 -0.00182 -0.00284 1.34873 D1 0.03084 -0.00011 0.00000 -0.00878 -0.00898 0.02186 D2 -2.91800 0.00001 0.00000 -0.01679 -0.01645 -2.93446 D3 -1.76230 -0.00163 0.00000 -0.03766 -0.03859 -1.80089 D4 3.00863 -0.00077 0.00000 -0.01387 -0.01475 2.99389 D5 0.05979 -0.00066 0.00000 -0.02188 -0.02222 0.03757 D6 1.21549 -0.00230 0.00000 -0.04275 -0.04436 1.17114 D7 -2.70442 -0.00024 0.00000 -0.00396 -0.00375 -2.70816 D8 0.03323 -0.00026 0.00000 -0.01074 -0.01058 0.02265 D9 2.17005 -0.00109 0.00000 -0.06832 -0.07003 2.10002 D10 0.60152 0.00057 0.00000 0.00180 0.00271 0.60423 D11 -2.94402 0.00055 0.00000 -0.00498 -0.00412 -2.94814 D12 -0.80720 -0.00028 0.00000 -0.06256 -0.06357 -0.87077 D13 -2.31031 -0.00107 0.00000 -0.01584 -0.01523 -2.32553 D14 2.95478 0.00004 0.00000 0.00383 0.00373 2.95851 D15 -2.18305 0.00040 0.00000 0.09257 0.09194 -2.09110 D16 1.97217 0.00059 0.00000 0.06887 0.06933 2.04150 D17 -0.59194 0.00047 0.00000 0.00463 0.00398 -0.58796 D18 2.97877 -0.00060 0.00000 -0.00760 -0.00846 2.97030 D19 1.06501 -0.00027 0.00000 -0.00473 -0.00568 1.05932 D20 1.14478 -0.00041 0.00000 -0.05467 -0.05509 1.08969 D21 2.74425 0.00061 0.00000 -0.00356 -0.00358 2.74067 D22 0.03177 -0.00046 0.00000 -0.01579 -0.01602 0.01575 D23 -1.88199 -0.00014 0.00000 -0.01292 -0.01324 -1.89523 D24 -1.80222 -0.00028 0.00000 -0.06286 -0.06265 -1.86487 D25 -1.21586 -0.00040 0.00000 -0.01692 -0.01708 -1.23294 D26 2.35485 -0.00147 0.00000 -0.02914 -0.02953 2.32533 D27 0.44109 -0.00114 0.00000 -0.02628 -0.02675 0.41435 D28 0.52087 -0.00129 0.00000 -0.07621 -0.07616 0.44471 D29 -1.29263 -0.00020 0.00000 -0.03163 -0.03224 -1.32486 D30 2.27808 -0.00127 0.00000 -0.04385 -0.04468 2.23340 D31 0.36432 -0.00094 0.00000 -0.04099 -0.04190 0.32242 D32 0.44410 -0.00108 0.00000 -0.09092 -0.09131 0.35279 D33 -2.29339 -0.00008 0.00000 -0.00460 -0.00497 -2.29836 D34 -2.85960 -0.00030 0.00000 -0.00414 -0.00442 -2.86403 D35 2.39673 -0.00077 0.00000 0.01888 0.01822 2.41495 D36 2.93141 0.00081 0.00000 0.08668 0.08740 3.01881 D37 1.06916 0.00129 0.00000 0.09390 0.09292 1.16207 D38 2.08423 -0.00056 0.00000 -0.03091 -0.03112 2.05311 D39 1.51802 -0.00078 0.00000 -0.03044 -0.03058 1.48744 D40 0.49116 -0.00125 0.00000 -0.00743 -0.00793 0.48323 D41 1.02584 0.00033 0.00000 0.06038 0.06125 1.08709 D42 -0.83641 0.00080 0.00000 0.06760 0.06676 -0.76965 D43 -2.82783 -0.00059 0.00000 -0.10349 -0.10324 -2.93108 D44 2.88914 -0.00081 0.00000 -0.10303 -0.10270 2.78644 D45 1.86229 -0.00128 0.00000 -0.08001 -0.08006 1.78223 D46 2.39696 0.00030 0.00000 -0.01221 -0.01088 2.38609 D47 0.53471 0.00078 0.00000 -0.00499 -0.00536 0.52935 D48 -2.40952 0.00004 0.00000 -0.02859 -0.02803 -2.43755 D49 1.73353 -0.00036 0.00000 -0.03915 -0.03792 1.69562 D50 2.80617 -0.00140 0.00000 -0.11696 -0.11486 2.69132 D51 -1.29408 0.00140 0.00000 0.07824 0.07910 -1.21498 D52 2.89594 0.00022 0.00000 0.06729 0.06766 2.96360 D53 -0.59958 -0.00035 0.00000 -0.00272 -0.00253 -0.60211 D54 -1.04142 -0.00105 0.00000 -0.01301 -0.01221 -1.05362 D55 2.59626 -0.00063 0.00000 0.00042 0.00015 2.59642 D56 -2.82741 0.00156 0.00000 0.00787 0.00766 -2.81974 D57 2.79859 0.00084 0.00000 0.09367 0.09371 2.89231 D58 -1.71686 -0.00050 0.00000 0.01503 0.01591 -1.70095 D59 2.59565 -0.00081 0.00000 0.00584 0.00572 2.60137 D60 -1.81652 -0.00055 0.00000 -0.08582 -0.08526 -1.90178 D61 1.32726 -0.00063 0.00000 -0.01393 -0.01391 1.31335 D62 -2.21781 0.00005 0.00000 -0.00594 -0.00493 -2.22275 D63 -0.39550 0.00130 0.00000 -0.05511 -0.05480 -0.45029 D64 -0.86048 0.00055 0.00000 0.00285 0.00512 -0.85536 D65 -1.15915 0.00051 0.00000 0.09017 0.08980 -1.06936 D66 -1.05879 -0.00107 0.00000 -0.01040 -0.00990 -1.06869 D67 -0.57496 -0.00146 0.00000 -0.00351 -0.00306 -0.57803 D68 -1.64094 0.00091 0.00000 -0.01851 -0.01826 -1.65920 D69 -2.12656 0.00175 0.00000 -0.01798 -0.01817 -2.14473 D70 2.99792 -0.00031 0.00000 0.03046 0.02984 3.02776 D71 -0.98230 -0.00120 0.00000 0.10323 0.10036 -0.88194 D72 0.60006 0.00070 0.00000 -0.06446 -0.06533 0.53472 D73 0.70006 -0.00011 0.00000 -0.11534 -0.11707 0.58299 D74 -1.26605 0.00021 0.00000 -0.03554 -0.03634 -1.30240 D75 2.31997 -0.00005 0.00000 -0.03804 -0.03914 2.28083 D76 0.48721 0.00189 0.00000 -0.02380 -0.02477 0.46244 D77 0.58721 0.00109 0.00000 -0.07469 -0.07650 0.51070 D78 -1.37890 0.00140 0.00000 0.00512 0.00422 -1.37468 D79 2.20712 0.00114 0.00000 0.00261 0.00143 2.20855 D80 0.30291 0.00094 0.00000 -0.10632 -0.10663 0.19628 D81 0.40291 0.00014 0.00000 -0.15721 -0.15837 0.24454 D82 -1.56320 0.00045 0.00000 -0.07740 -0.07764 -1.64084 D83 2.02282 0.00019 0.00000 -0.07991 -0.08044 1.94239 D84 -0.20120 0.00115 0.00000 -0.09417 -0.09256 -0.29376 D85 -0.10120 0.00034 0.00000 -0.14505 -0.14429 -0.24549 D86 -2.06731 0.00066 0.00000 -0.06525 -0.06357 -2.13088 D87 1.51871 0.00040 0.00000 -0.06775 -0.06636 1.45235 D88 -1.52867 0.00054 0.00000 -0.09455 -0.09401 -1.62268 D89 -1.42867 -0.00026 0.00000 -0.14543 -0.14575 -1.57442 D90 2.88841 0.00005 0.00000 -0.06563 -0.06502 2.82338 D91 0.19124 -0.00021 0.00000 -0.06813 -0.06782 0.12343 D92 2.02803 0.00107 0.00000 -0.07845 -0.07873 1.94930 D93 2.12803 0.00027 0.00000 -0.12933 -0.13046 1.99757 D94 0.16192 0.00058 0.00000 -0.04953 -0.04974 0.11218 D95 -2.53524 0.00032 0.00000 -0.05203 -0.05253 -2.58777 D96 -0.44345 -0.00135 0.00000 -0.06508 -0.06398 -0.50743 D97 -0.84813 -0.00139 0.00000 -0.00780 -0.00632 -0.85446 D98 1.53179 -0.00083 0.00000 -0.02210 -0.02185 1.50993 D99 -2.02949 -0.00067 0.00000 -0.02204 -0.02130 -2.05079 Item Value Threshold Converged? Maximum Force 0.012117 0.000450 NO RMS Force 0.001431 0.000300 NO Maximum Displacement 0.174681 0.001800 NO RMS Displacement 0.033839 0.001200 NO Predicted change in Energy=-1.540597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318133 1.949298 0.319684 2 1 0 -0.783474 1.959045 0.336521 3 6 0 1.001464 3.159913 0.467563 4 1 0 0.412652 4.079412 0.616907 5 6 0 0.981483 0.790230 -0.041829 6 1 0 2.009389 0.586796 0.295334 7 1 0 0.408042 -0.101332 -0.328811 8 6 0 2.349353 3.255719 0.217616 9 1 0 3.027780 2.414985 0.429442 10 1 0 2.837349 4.238736 0.181947 11 6 0 1.823330 1.407799 -1.910444 12 1 0 2.518059 0.553763 -1.914238 13 1 0 0.843450 1.224606 -2.375358 14 6 0 2.320868 2.695312 -1.813394 15 1 0 1.694338 3.554737 -2.104509 16 1 0 3.404828 2.875982 -1.857094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101779 0.000000 3 C 1.397997 2.155286 0.000000 4 H 2.152826 2.450568 1.102035 0.000000 5 C 1.383534 2.150431 2.423897 3.402385 0.000000 6 H 2.171947 3.112049 2.768846 3.853744 1.100752 7 H 2.152607 2.471342 3.409117 4.286377 1.098215 8 C 2.417231 3.392655 1.374212 2.142129 2.831434 9 H 2.751563 3.839553 2.159242 3.105537 2.655043 10 H 3.406897 4.281500 2.148467 2.468549 3.922564 11 C 2.744505 3.485419 3.065988 3.938912 2.140518 12 H 3.431851 4.235664 3.842533 4.823861 2.433700 13 H 2.839786 3.246624 3.442758 4.158023 2.377623 14 C 3.019520 3.847227 2.675714 3.385762 2.926044 15 H 3.216844 3.826802 2.692865 3.053541 3.522118 16 H 3.889060 4.816076 3.355713 4.064732 3.676703 6 7 8 9 10 6 H 0.000000 7 H 1.851321 0.000000 8 C 2.691610 3.916257 0.000000 9 H 2.096993 3.710771 1.100894 0.000000 10 H 3.746337 4.999860 1.098059 1.850294 0.000000 11 C 2.360958 2.604243 2.867080 2.817833 3.663405 12 H 2.267608 2.719357 3.445843 3.035918 4.251467 13 H 2.983088 2.477105 3.621696 3.749026 4.427237 14 C 2.998266 3.699204 2.107100 2.368252 2.574936 15 H 3.829776 4.263157 2.431198 3.081884 2.646170 16 H 3.438105 4.492302 2.358527 2.362822 2.517304 11 12 13 14 15 11 C 0.000000 12 H 1.100927 0.000000 13 H 1.099941 1.861982 0.000000 14 C 1.383710 2.152972 2.159061 0.000000 15 H 2.159547 3.117782 2.495372 1.102678 0.000000 16 H 2.158597 2.486428 3.091326 1.099782 1.856798 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 -1.289279 -0.621396 -0.312612 2 1 0 -1.894321 -1.084948 -1.108199 3 6 0 -1.211935 0.773306 -0.255850 4 1 0 -1.777059 1.360324 -0.997825 5 6 0 -0.474712 -1.417922 0.472367 6 1 0 -0.177783 -1.112915 1.487482 7 1 0 -0.420810 -2.498513 0.283968 8 6 0 -0.295146 1.406792 0.548296 9 1 0 0.006138 0.975809 1.515482 10 1 0 -0.138309 2.490177 0.462197 11 6 0 1.449299 -0.747525 -0.183809 12 1 0 1.940860 -1.211485 0.685184 13 1 0 1.337316 -1.393777 -1.066809 14 6 0 1.459069 0.629201 -0.322309 15 1 0 1.249110 1.088886 -1.302362 16 1 0 2.051079 1.251697 0.364382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3748022 3.8607735 2.4571644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2243818881 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112356028406 A.U. after 14 cycles Convg = 0.2751D-08 -V/T = 1.0052 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 0.001722548 -0.005421264 -0.000943804 2 1 0.000090774 0.000487797 0.000046889 3 6 -0.008172431 0.001125431 0.001130546 4 1 -0.000724430 -0.000037538 0.000163581 5 6 -0.001389019 0.003256268 0.002409098 6 1 -0.000254049 0.000468258 0.000072393 7 1 0.000033990 -0.000197922 -0.000480075 8 6 0.007469822 0.000164314 0.001203139 9 1 0.000835792 -0.000118061 -0.000148230 10 1 0.000176065 0.000810721 -0.000454233 11 6 0.000454051 0.003099037 -0.001677878 12 1 -0.000898385 0.000466362 -0.000554298 13 1 0.000226868 0.000221072 0.000830699 14 6 -0.001176498 -0.001991893 -0.002152883 15 1 0.001018067 -0.001934802 -0.000065163 16 1 0.000586837 -0.000397780 0.000620219 ------------------------------------------------------------------- Cartesian Forces: Max 0.008172431 RMS 0.002099537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005388378 RMS 0.000630702 Search for a saddle point. Step number 23 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 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06475 0.00069 0.00223 0.00391 0.00614 Eigenvalues --- 0.00654 0.00764 0.00847 0.00884 0.00964 Eigenvalues --- 0.01291 0.01325 0.01590 0.01640 0.01700 Eigenvalues --- 0.01780 0.02062 0.02098 0.02335 0.02357 Eigenvalues --- 0.02933 0.03349 0.03536 0.04398 0.04722 Eigenvalues --- 0.05177 0.05842 0.08818 0.18333 0.24503 Eigenvalues --- 0.26832 0.27951 0.28979 0.31409 0.32955 Eigenvalues --- 0.36182 0.37441 0.40734 0.42086 0.52289 Eigenvalues --- 0.53595 0.67114 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R3 R24 1 0.31931 0.31906 -0.24479 -0.20251 0.20227 R21 D90 D10 R20 R23 1 0.19610 0.14898 -0.14728 0.14479 0.13909 RFO step: Lambda0=3.384900088D-05 Lambda=-8.69240977D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02900561 RMS(Int)= 0.00127103 Iteration 2 RMS(Cart)= 0.00082685 RMS(Int)= 0.00071042 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00071042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08206 -0.00009 0.00000 0.00034 0.00034 2.08240 R2 2.64183 0.00091 0.00000 0.00264 0.00334 2.64518 R3 2.61450 -0.00281 0.00000 -0.00170 -0.00079 2.61371 R4 5.18636 -0.00001 0.00000 -0.01455 -0.01542 5.17094 R5 5.36642 -0.00080 0.00000 -0.05242 -0.05125 5.31517 R6 2.08255 0.00038 0.00000 -0.00033 -0.00033 2.08222 R7 2.59688 0.00539 0.00000 0.01756 0.01880 2.61568 R8 5.79388 0.00044 0.00000 0.00158 0.00079 5.79466 R9 6.50587 -0.00061 0.00000 -0.07406 -0.07482 6.43105 R10 5.08878 0.00113 0.00000 0.08163 0.08143 5.17020 R11 2.08012 -0.00006 0.00000 0.00073 0.00156 2.08168 R12 2.07533 0.00027 0.00000 0.00105 0.00105 2.07638 R13 4.04499 0.00087 0.00000 -0.01527 -0.01669 4.02830 R14 4.59903 0.00058 0.00000 -0.04166 -0.04113 4.55789 R15 4.49306 0.00017 0.00000 0.02011 0.02096 4.51402 R16 4.46156 0.00012 0.00000 0.01865 0.01811 4.47968 R17 2.08039 -0.00012 0.00000 0.00070 0.00110 2.08149 R18 2.07503 0.00018 0.00000 0.00141 0.00226 2.07729 R19 3.98184 0.00034 0.00000 0.01315 0.01245 3.99429 R20 4.59430 0.00019 0.00000 -0.00780 -0.00763 4.58667 R21 4.45697 -0.00042 0.00000 0.00208 0.00193 4.45890 R22 5.32493 0.00027 0.00000 0.12438 0.12361 5.44854 R23 4.47535 0.00036 0.00000 0.02379 0.02354 4.49889 R24 4.86592 0.00072 0.00000 -0.02222 -0.02235 4.84357 R25 2.08045 -0.00118 0.00000 -0.00164 -0.00138 2.07907 R26 2.07859 -0.00033 0.00000 -0.00065 -0.00011 2.07848 R27 2.61483 -0.00219 0.00000 0.00067 0.00205 2.61688 R28 2.08376 -0.00107 0.00000 -0.00512 -0.00495 2.07881 R29 2.07829 0.00081 0.00000 0.00185 0.00279 2.08107 A1 2.07081 -0.00056 0.00000 -0.00520 -0.00508 2.06573 A2 2.08379 0.00022 0.00000 0.00395 0.00391 2.08770 A3 2.16822 -0.00006 0.00000 -0.01238 -0.01244 2.15578 A4 1.77391 -0.00003 0.00000 -0.01668 -0.01624 1.75767 A5 2.11619 0.00030 0.00000 -0.00020 -0.00039 2.11579 A6 2.06656 0.00049 0.00000 0.00028 0.00023 2.06679 A7 2.11831 -0.00103 0.00000 -0.00375 -0.00444 2.11386 A8 1.72308 -0.00046 0.00000 0.02087 0.01927 1.74235 A9 2.08351 0.00053 0.00000 0.00352 0.00421 2.08772 A10 2.38204 -0.00017 0.00000 -0.02050 -0.02067 2.36137 A11 2.16086 -0.00015 0.00000 -0.03558 -0.03569 2.12516 A12 1.71588 0.00070 0.00000 0.00968 0.01058 1.72646 A13 1.19807 -0.00053 0.00000 0.01540 0.01502 1.21309 A14 1.50476 -0.00049 0.00000 0.01839 0.01766 1.52242 A15 0.75831 -0.00084 0.00000 -0.00632 -0.00592 0.75239 A16 0.80307 -0.00063 0.00000 0.00365 0.00391 0.80699 A17 2.12061 0.00029 0.00000 -0.00634 -0.00578 2.11483 A18 2.09214 -0.00041 0.00000 0.00871 0.00857 2.10070 A19 2.19586 0.00025 0.00000 0.01471 0.01328 2.20914 A20 2.00161 0.00018 0.00000 0.00069 0.00028 2.00188 A21 1.18975 0.00001 0.00000 0.03823 0.03907 1.22882 A22 1.96991 -0.00039 0.00000 0.02830 0.02719 1.99710 A23 1.78387 -0.00031 0.00000 -0.02549 -0.02558 1.75829 A24 1.62057 -0.00022 0.00000 -0.05531 -0.05516 1.56540 A25 1.43188 -0.00019 0.00000 0.00014 0.00099 1.43287 A26 0.79443 -0.00039 0.00000 0.00138 0.00149 0.79592 A27 2.11321 0.00006 0.00000 0.00322 0.00416 2.11738 A28 2.09928 -0.00020 0.00000 -0.00397 -0.00287 2.09641 A29 1.71481 -0.00064 0.00000 0.00905 0.00824 1.72305 A30 2.19903 -0.00039 0.00000 0.01143 0.00933 2.20836 A31 1.99989 0.00032 0.00000 0.00307 0.00118 2.00107 A32 2.03056 -0.00022 0.00000 0.00413 0.00288 2.03344 A33 1.33925 -0.00013 0.00000 -0.02753 -0.02703 1.31223 A34 1.54940 0.00031 0.00000 -0.04795 -0.04702 1.50237 A35 1.48738 0.00022 0.00000 0.01028 0.01068 1.49806 A36 0.79564 0.00011 0.00000 0.00217 0.00215 0.79779 A37 1.42001 -0.00035 0.00000 -0.03582 -0.03603 1.38397 A38 0.86671 -0.00053 0.00000 -0.00115 -0.00053 0.86618 A39 1.03462 0.00078 0.00000 -0.00695 -0.00649 1.02813 A40 2.09664 -0.00036 0.00000 -0.00241 -0.00272 2.09392 A41 1.52741 0.00093 0.00000 0.02026 0.01904 1.54645 A42 0.90507 -0.00042 0.00000 0.00024 0.00070 0.90577 A43 1.04167 -0.00031 0.00000 -0.00313 -0.00235 1.03932 A44 0.74699 0.00088 0.00000 -0.00261 -0.00231 0.74468 A45 2.23336 0.00017 0.00000 0.03398 0.03326 2.26662 A46 1.05899 0.00072 0.00000 0.01503 0.01477 1.07377 A47 1.09992 0.00032 0.00000 -0.01265 -0.01213 1.08779 A48 1.92692 0.00016 0.00000 -0.00392 -0.00611 1.92081 A49 0.81592 -0.00004 0.00000 -0.01485 -0.01416 0.80176 A50 1.24900 0.00030 0.00000 0.01256 0.01385 1.26286 A51 1.99016 -0.00024 0.00000 0.03030 0.03025 2.02041 A52 1.80257 -0.00011 0.00000 -0.03978 -0.04082 1.76175 A53 1.58120 -0.00040 0.00000 0.05203 0.05163 1.63284 A54 2.48372 0.00042 0.00000 -0.03499 -0.03554 2.44818 A55 2.01696 -0.00007 0.00000 -0.00200 -0.00129 2.01567 A56 2.08881 -0.00041 0.00000 0.00050 0.00042 2.08923 A57 2.10010 0.00043 0.00000 0.00177 0.00128 2.10139 A58 0.78070 -0.00018 0.00000 0.01218 0.01237 0.79308 A59 1.89646 0.00043 0.00000 0.01684 0.01597 1.91243 A60 0.76296 -0.00001 0.00000 0.00211 0.00182 0.76479 A61 2.10817 0.00017 0.00000 -0.01427 -0.01512 2.09305 A62 1.33139 -0.00058 0.00000 -0.03720 -0.03660 1.29479 A63 2.32431 0.00041 0.00000 0.02504 0.02253 2.34683 A64 1.42162 0.00023 0.00000 -0.03805 -0.03722 1.38440 A65 1.30221 -0.00033 0.00000 0.02056 0.02100 1.32321 A66 2.09716 -0.00074 0.00000 -0.00803 -0.00754 2.08963 A67 2.09956 0.00018 0.00000 -0.00080 -0.00027 2.09928 A68 2.00588 0.00056 0.00000 0.00827 0.00742 2.01330 A69 1.34873 0.00076 0.00000 -0.01620 -0.01686 1.33187 D1 0.02186 -0.00004 0.00000 -0.01200 -0.01216 0.00970 D2 -2.93446 -0.00002 0.00000 -0.01276 -0.01261 -2.94707 D3 -1.80089 -0.00073 0.00000 -0.03594 -0.03637 -1.83725 D4 2.99389 -0.00032 0.00000 -0.02153 -0.02207 2.97182 D5 0.03757 -0.00030 0.00000 -0.02228 -0.02252 0.01505 D6 1.17114 -0.00102 0.00000 -0.04547 -0.04627 1.12487 D7 -2.70816 -0.00020 0.00000 -0.00070 -0.00056 -2.70873 D8 0.02265 0.00002 0.00000 0.00825 0.00840 0.03105 D9 2.10002 -0.00055 0.00000 -0.05608 -0.05716 2.04286 D10 0.60423 0.00016 0.00000 0.00977 0.01032 0.61456 D11 -2.94814 0.00038 0.00000 0.01871 0.01929 -2.92885 D12 -0.87077 -0.00019 0.00000 -0.04561 -0.04627 -0.91704 D13 -2.32553 -0.00056 0.00000 -0.01375 -0.01328 -2.33882 D14 2.95851 -0.00010 0.00000 0.00133 0.00131 2.95982 D15 -2.09110 0.00027 0.00000 0.07177 0.07115 -2.01995 D16 2.04150 0.00026 0.00000 0.05848 0.05878 2.10028 D17 -0.58796 0.00028 0.00000 -0.01898 -0.01937 -0.60733 D18 2.97030 -0.00031 0.00000 -0.02619 -0.02663 2.94368 D19 1.05932 -0.00003 0.00000 -0.00523 -0.00572 1.05360 D20 1.08969 -0.00013 0.00000 -0.04749 -0.04794 1.04175 D21 2.74067 0.00031 0.00000 -0.01940 -0.01940 2.72127 D22 0.01575 -0.00028 0.00000 -0.02661 -0.02665 -0.01091 D23 -1.89523 -0.00001 0.00000 -0.00565 -0.00575 -1.90098 D24 -1.86487 -0.00010 0.00000 -0.04791 -0.04797 -1.91283 D25 -1.23294 -0.00011 0.00000 -0.03674 -0.03692 -1.26986 D26 2.32533 -0.00071 0.00000 -0.04396 -0.04417 2.28115 D27 0.41435 -0.00043 0.00000 -0.02300 -0.02327 0.39107 D28 0.44471 -0.00052 0.00000 -0.06526 -0.06549 0.37922 D29 -1.32486 -0.00002 0.00000 -0.04874 -0.04911 -1.37398 D30 2.23340 -0.00061 0.00000 -0.05595 -0.05637 2.17704 D31 0.32242 -0.00033 0.00000 -0.03499 -0.03546 0.28696 D32 0.35279 -0.00042 0.00000 -0.07725 -0.07768 0.27511 D33 -2.29836 -0.00002 0.00000 -0.00355 -0.00387 -2.30222 D34 -2.86403 -0.00009 0.00000 -0.00324 -0.00345 -2.86748 D35 2.41495 -0.00031 0.00000 0.01575 0.01529 2.43025 D36 3.01881 0.00046 0.00000 0.07605 0.07643 3.09524 D37 1.16207 0.00060 0.00000 0.07776 0.07708 1.23916 D38 2.05311 -0.00027 0.00000 -0.02415 -0.02449 2.02862 D39 1.48744 -0.00034 0.00000 -0.02384 -0.02408 1.46335 D40 0.48323 -0.00056 0.00000 -0.00484 -0.00533 0.47790 D41 1.08709 0.00021 0.00000 0.05545 0.05581 1.14289 D42 -0.76965 0.00035 0.00000 0.05716 0.05646 -0.71319 D43 -2.93108 -0.00034 0.00000 -0.08346 -0.08339 -3.01446 D44 2.78644 -0.00041 0.00000 -0.08315 -0.08298 2.70346 D45 1.78223 -0.00063 0.00000 -0.06415 -0.06423 1.71800 D46 2.38609 0.00014 0.00000 -0.00386 -0.00309 2.38300 D47 0.52935 0.00027 0.00000 -0.00215 -0.00244 0.52691 D48 -2.43755 0.00003 0.00000 -0.02261 -0.02215 -2.45970 D49 1.69562 -0.00021 0.00000 -0.02818 -0.02765 1.66797 D50 2.69132 -0.00072 0.00000 -0.09245 -0.09121 2.60011 D51 -1.21498 0.00064 0.00000 0.06023 0.06071 -1.15428 D52 2.96360 0.00006 0.00000 0.05194 0.05222 3.01582 D53 -0.60211 -0.00026 0.00000 -0.00765 -0.00769 -0.60980 D54 -1.05362 -0.00057 0.00000 -0.01537 -0.01497 -1.06859 D55 2.59642 -0.00022 0.00000 0.00315 0.00309 2.59950 D56 -2.81974 0.00071 0.00000 0.00739 0.00731 -2.81243 D57 2.89231 0.00049 0.00000 0.08036 0.07998 2.97228 D58 -1.70095 -0.00011 0.00000 0.01428 0.01470 -1.68626 D59 2.60137 -0.00021 0.00000 0.01260 0.01292 2.61429 D60 -1.90178 -0.00020 0.00000 -0.06795 -0.06767 -1.96945 D61 1.31335 -0.00033 0.00000 0.00490 0.00493 1.31828 D62 -2.22275 0.00012 0.00000 0.01013 0.01085 -2.21190 D63 -0.45029 0.00057 0.00000 -0.04573 -0.04545 -0.49575 D64 -0.85536 0.00019 0.00000 0.00673 0.00871 -0.84665 D65 -1.06936 0.00021 0.00000 0.07399 0.07366 -0.99569 D66 -1.06869 -0.00058 0.00000 -0.01252 -0.01234 -1.08103 D67 -0.57803 -0.00060 0.00000 -0.00565 -0.00547 -0.58350 D68 -1.65920 0.00032 0.00000 -0.01806 -0.01808 -1.67729 D69 -2.14473 0.00073 0.00000 -0.01862 -0.01893 -2.16365 D70 3.02776 -0.00011 0.00000 0.02511 0.02475 3.05251 D71 -0.88194 -0.00043 0.00000 0.07094 0.06910 -0.81283 D72 0.53472 0.00026 0.00000 -0.05682 -0.05734 0.47739 D73 0.58299 -0.00007 0.00000 -0.10180 -0.10320 0.47979 D74 -1.30240 0.00004 0.00000 -0.05254 -0.05310 -1.35550 D75 2.28083 -0.00011 0.00000 -0.05313 -0.05390 2.22693 D76 0.46244 0.00078 0.00000 -0.02185 -0.02244 0.44000 D77 0.51070 0.00046 0.00000 -0.06682 -0.06831 0.44240 D78 -1.37468 0.00056 0.00000 -0.01757 -0.01820 -1.39289 D79 2.20855 0.00042 0.00000 -0.01815 -0.01901 2.18954 D80 0.19628 0.00035 0.00000 -0.08866 -0.08840 0.10788 D81 0.24454 0.00002 0.00000 -0.13363 -0.13427 0.11028 D82 -1.64084 0.00013 0.00000 -0.08438 -0.08416 -1.72500 D83 1.94239 -0.00002 0.00000 -0.08496 -0.08496 1.85742 D84 -0.29376 0.00045 0.00000 -0.07385 -0.07264 -0.36640 D85 -0.24549 0.00013 0.00000 -0.11882 -0.11851 -0.36400 D86 -2.13088 0.00024 0.00000 -0.06957 -0.06841 -2.19928 D87 1.45235 0.00009 0.00000 -0.07015 -0.06921 1.38314 D88 -1.62268 0.00021 0.00000 -0.06738 -0.06686 -1.68954 D89 -1.57442 -0.00012 0.00000 -0.11235 -0.11273 -1.68714 D90 2.82338 -0.00001 0.00000 -0.06310 -0.06262 2.76076 D91 0.12343 -0.00016 0.00000 -0.06368 -0.06342 0.06000 D92 1.94930 0.00035 0.00000 -0.06760 -0.06766 1.88164 D93 1.99757 0.00002 0.00000 -0.11258 -0.11353 1.88404 D94 0.11218 0.00013 0.00000 -0.06333 -0.06342 0.04876 D95 -2.58777 -0.00002 0.00000 -0.06391 -0.06423 -2.65200 D96 -0.50743 -0.00063 0.00000 -0.05230 -0.05162 -0.55904 D97 -0.85446 -0.00076 0.00000 -0.00467 -0.00328 -0.85774 D98 1.50993 -0.00038 0.00000 -0.00295 -0.00290 1.50703 D99 -2.05079 -0.00031 0.00000 -0.00433 -0.00377 -2.05455 Item Value Threshold Converged? Maximum Force 0.005388 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.147358 0.001800 NO RMS Displacement 0.029028 0.001200 NO Predicted change in Energy=-5.639382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322204 1.934071 0.330033 2 1 0 -0.779487 1.927906 0.353649 3 6 0 0.983336 3.160039 0.468783 4 1 0 0.377344 4.070079 0.605530 5 6 0 1.004344 0.789537 -0.041091 6 1 0 2.038367 0.608514 0.292835 7 1 0 0.453512 -0.113181 -0.339394 8 6 0 2.340636 3.272704 0.221930 9 1 0 3.036143 2.452952 0.461775 10 1 0 2.808122 4.265189 0.152710 11 6 0 1.788179 1.416334 -1.921731 12 1 0 2.440963 0.531606 -1.961253 13 1 0 0.790679 1.288846 -2.367245 14 6 0 2.348091 2.677609 -1.806241 15 1 0 1.772317 3.560847 -2.120098 16 1 0 3.442295 2.801950 -1.810855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101961 0.000000 3 C 1.399767 2.153823 0.000000 4 H 2.154407 2.447571 1.101862 0.000000 5 C 1.383115 2.152616 2.424808 3.401941 0.000000 6 H 2.168802 3.112040 2.766646 3.852169 1.101580 7 H 2.157918 2.483270 3.412892 4.289329 1.098772 8 C 2.424396 3.400147 1.384158 2.153479 2.832133 9 H 2.766236 3.853102 2.171183 3.115281 2.673580 10 H 3.412527 4.286514 2.156641 2.480281 3.920628 11 C 2.736343 3.468712 3.066405 3.926814 2.131684 12 H 3.421409 4.204726 3.865024 4.834014 2.411934 13 H 2.812667 3.205789 3.403166 4.091882 2.388715 14 C 3.036566 3.874135 2.696485 3.411665 2.913113 15 H 3.279080 3.911217 2.735954 3.103919 3.548550 16 H 3.882214 4.824155 3.372159 4.103778 3.622910 6 7 8 9 10 6 H 0.000000 7 H 1.852653 0.000000 8 C 2.682220 3.916700 0.000000 9 H 2.103818 3.727854 1.101475 0.000000 10 H 3.739442 4.995645 1.099254 1.852489 0.000000 11 C 2.370542 2.573818 2.889048 2.883243 3.668728 12 H 2.291050 2.645021 3.505706 3.149107 4.306192 13 H 3.015892 2.488281 3.611355 3.794813 4.390770 14 C 2.963648 3.678258 2.113687 2.380711 2.563109 15 H 3.822211 4.290528 2.427160 3.080707 2.595120 16 H 3.347789 4.426738 2.359550 2.334868 2.529591 11 12 13 14 15 11 C 0.000000 12 H 1.100197 0.000000 13 H 1.099883 1.860559 0.000000 14 C 1.384794 2.153598 2.160768 0.000000 15 H 2.153726 3.106223 2.487304 1.100059 0.000000 16 H 2.160631 2.485910 3.103244 1.101256 1.860211 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 -1.266688 -0.680465 -0.298497 2 1 0 -1.855300 -1.182201 -1.083427 3 6 0 -1.249075 0.718956 -0.272843 4 1 0 -1.831606 1.264723 -1.032379 5 6 0 -0.408383 -1.422964 0.492080 6 1 0 -0.122945 -1.082004 1.499924 7 1 0 -0.289936 -2.501970 0.321733 8 6 0 -0.359051 1.408452 0.532357 9 1 0 -0.061441 1.020824 1.519484 10 1 0 -0.227538 2.492562 0.406778 11 6 0 1.468315 -0.700663 -0.215284 12 1 0 1.989198 -1.193111 0.619346 13 1 0 1.347709 -1.309611 -1.123237 14 6 0 1.447096 0.681906 -0.290830 15 1 0 1.262732 1.172587 -1.257976 16 1 0 1.995848 1.286868 0.447856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3671711 3.8481833 2.4491254 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1135232197 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111890999354 A.U. after 14 cycles Convg = 0.2371D-08 -V/T = 1.0052 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 0.002221045 -0.000458241 -0.000901316 2 1 0.000201025 0.000075310 0.000025353 3 6 0.001728587 -0.001927994 -0.000886281 4 1 0.000080226 -0.000232662 0.000041445 5 6 0.000132881 0.001948492 0.000639429 6 1 -0.000563877 0.000332151 -0.000256346 7 1 -0.000386839 0.000199161 0.000803109 8 6 -0.002974565 0.000074640 0.000667517 9 1 -0.000611617 0.000210111 -0.000460316 10 1 -0.000414079 -0.000047377 0.000556961 11 6 0.001177899 0.002939696 0.000663017 12 1 -0.000425918 -0.000006824 -0.000397024 13 1 0.000497552 0.000467917 0.000208526 14 6 -0.000507282 -0.002965927 -0.000437017 15 1 0.000471569 -0.000095556 0.000251253 16 1 -0.000626608 -0.000512896 -0.000518309 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974565 RMS 0.001033820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002140549 RMS 0.000376188 Search for a saddle point. Step number 24 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 19 20 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06441 0.00043 0.00319 0.00449 0.00646 Eigenvalues --- 0.00699 0.00755 0.00847 0.00903 0.00942 Eigenvalues --- 0.01267 0.01327 0.01597 0.01636 0.01695 Eigenvalues --- 0.01765 0.02044 0.02113 0.02332 0.02362 Eigenvalues --- 0.02941 0.03371 0.03543 0.04378 0.04740 Eigenvalues --- 0.05158 0.05832 0.08851 0.18404 0.24634 Eigenvalues --- 0.26861 0.27949 0.28936 0.31645 0.33113 Eigenvalues --- 0.36759 0.37632 0.40779 0.42165 0.52507 Eigenvalues --- 0.53827 0.67118 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R3 R24 1 0.32463 0.31824 -0.24397 -0.20235 0.19281 R21 R23 R20 D10 D90 1 0.18730 0.15361 0.15192 -0.14732 0.14222 RFO step: Lambda0=4.759371241D-05 Lambda=-5.62898264D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03139202 RMS(Int)= 0.00146571 Iteration 2 RMS(Cart)= 0.00093707 RMS(Int)= 0.00078625 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00078625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08240 -0.00020 0.00000 0.00011 0.00011 2.08252 R2 2.64518 -0.00167 0.00000 -0.00989 -0.00870 2.63648 R3 2.61371 -0.00182 0.00000 -0.00314 -0.00202 2.61169 R4 5.17094 -0.00061 0.00000 -0.03514 -0.03623 5.13471 R5 5.31517 0.00007 0.00000 -0.06003 -0.05871 5.25646 R6 2.08222 -0.00023 0.00000 -0.00032 -0.00032 2.08190 R7 2.61568 -0.00214 0.00000 -0.00425 -0.00308 2.61260 R8 5.79466 -0.00090 0.00000 -0.01928 -0.02032 5.77435 R9 6.43105 -0.00067 0.00000 -0.09784 -0.09884 6.33221 R10 5.17020 -0.00035 0.00000 0.06473 0.06443 5.23463 R11 2.08168 -0.00049 0.00000 -0.00213 -0.00170 2.07999 R12 2.07638 -0.00019 0.00000 0.00147 0.00147 2.07785 R13 4.02830 0.00003 0.00000 -0.01122 -0.01296 4.01534 R14 4.55789 0.00029 0.00000 -0.02257 -0.02151 4.53639 R15 4.51402 0.00033 0.00000 0.04692 0.04767 4.56169 R16 4.47968 -0.00021 0.00000 -0.02875 -0.02915 4.45052 R17 2.08149 -0.00048 0.00000 -0.00030 0.00012 2.08161 R18 2.07729 -0.00035 0.00000 -0.00001 0.00069 2.07798 R19 3.99429 0.00044 0.00000 -0.01670 -0.01742 3.97687 R20 4.58667 -0.00008 0.00000 -0.05347 -0.05356 4.53311 R21 4.45890 0.00044 0.00000 0.04994 0.05022 4.50912 R22 5.44854 -0.00094 0.00000 0.05602 0.05532 5.50386 R23 4.49889 -0.00005 0.00000 -0.03846 -0.03904 4.45985 R24 4.84357 0.00038 0.00000 0.02111 0.02131 4.86489 R25 2.07907 -0.00034 0.00000 0.00079 0.00098 2.08005 R26 2.07848 -0.00033 0.00000 0.00038 0.00092 2.07940 R27 2.61688 -0.00208 0.00000 -0.00057 0.00094 2.61782 R28 2.07881 -0.00032 0.00000 0.00018 0.00067 2.07948 R29 2.08107 -0.00072 0.00000 -0.00301 -0.00221 2.07886 A1 2.06573 -0.00013 0.00000 -0.00127 -0.00096 2.06477 A2 2.08770 -0.00003 0.00000 -0.00158 -0.00159 2.08611 A3 2.15578 -0.00007 0.00000 -0.00172 -0.00197 2.15381 A4 1.75767 -0.00001 0.00000 -0.00606 -0.00521 1.75246 A5 2.11579 0.00018 0.00000 0.00522 0.00473 2.12053 A6 2.06679 0.00007 0.00000 0.00175 0.00179 2.06858 A7 2.11386 -0.00008 0.00000 -0.00405 -0.00459 2.10928 A8 1.74235 -0.00015 0.00000 0.02426 0.02251 1.76487 A9 2.08772 0.00002 0.00000 0.00284 0.00325 2.09097 A10 2.36137 -0.00011 0.00000 -0.01002 -0.01030 2.35107 A11 2.12516 -0.00007 0.00000 -0.02938 -0.02946 2.09571 A12 1.72646 0.00007 0.00000 0.01905 0.02003 1.74650 A13 1.21309 -0.00002 0.00000 0.01155 0.01118 1.22427 A14 1.52242 -0.00004 0.00000 0.01305 0.01202 1.53444 A15 0.75239 -0.00026 0.00000 -0.00017 0.00025 0.75263 A16 0.80699 -0.00029 0.00000 0.00743 0.00772 0.81471 A17 2.11483 0.00008 0.00000 0.01683 0.01708 2.13191 A18 2.10070 -0.00022 0.00000 -0.02074 -0.02044 2.08026 A19 2.20914 0.00015 0.00000 0.00059 -0.00169 2.20745 A20 2.00188 -0.00003 0.00000 -0.00110 -0.00162 2.00026 A21 1.22882 0.00002 0.00000 0.01491 0.01591 1.24473 A22 1.99710 -0.00016 0.00000 -0.00429 -0.00518 1.99192 A23 1.75829 0.00019 0.00000 0.03745 0.03720 1.79549 A24 1.56540 0.00026 0.00000 0.00263 0.00325 1.56865 A25 1.43287 0.00018 0.00000 0.06164 0.06176 1.49463 A26 0.79592 -0.00023 0.00000 -0.00326 -0.00317 0.79275 A27 2.11738 0.00011 0.00000 -0.00688 -0.00580 2.11157 A28 2.09641 -0.00001 0.00000 -0.00065 -0.00085 2.09556 A29 1.72305 0.00020 0.00000 0.01912 0.01836 1.74141 A30 2.20836 -0.00004 0.00000 0.01194 0.00924 2.21760 A31 2.00107 -0.00017 0.00000 -0.00399 -0.00521 1.99586 A32 2.03344 -0.00021 0.00000 -0.01134 -0.01292 2.02052 A33 1.31223 -0.00007 0.00000 -0.03867 -0.03783 1.27439 A34 1.50237 0.00007 0.00000 -0.01026 -0.00952 1.49285 A35 1.49806 0.00022 0.00000 0.05024 0.05027 1.54832 A36 0.79779 -0.00029 0.00000 -0.00028 -0.00055 0.79724 A37 1.38397 -0.00005 0.00000 -0.01937 -0.01995 1.36403 A38 0.86618 -0.00036 0.00000 0.00973 0.01032 0.87650 A39 1.02813 -0.00055 0.00000 -0.00864 -0.00788 1.02025 A40 2.09392 -0.00012 0.00000 0.00702 0.00667 2.10059 A41 1.54645 -0.00018 0.00000 0.01727 0.01603 1.56248 A42 0.90577 -0.00054 0.00000 0.00259 0.00317 0.90894 A43 1.03932 -0.00045 0.00000 0.00883 0.00956 1.04888 A44 0.74468 -0.00030 0.00000 -0.00378 -0.00325 0.74143 A45 2.26662 -0.00016 0.00000 0.04785 0.04686 2.31348 A46 1.07377 0.00006 0.00000 0.01485 0.01456 1.08833 A47 1.08779 -0.00063 0.00000 -0.01318 -0.01250 1.07529 A48 1.92081 -0.00043 0.00000 -0.00802 -0.01047 1.91034 A49 0.80176 -0.00047 0.00000 -0.00863 -0.00788 0.79388 A50 1.26286 0.00024 0.00000 0.01747 0.01911 1.28197 A51 2.02041 0.00011 0.00000 0.04297 0.04350 2.06392 A52 1.76175 -0.00025 0.00000 -0.03732 -0.03908 1.72267 A53 1.63284 0.00009 0.00000 0.06926 0.06847 1.70130 A54 2.44818 -0.00015 0.00000 -0.03797 -0.03897 2.40920 A55 2.01567 -0.00012 0.00000 -0.00532 -0.00443 2.01124 A56 2.08923 0.00009 0.00000 0.00827 0.00775 2.09698 A57 2.10139 0.00002 0.00000 -0.00943 -0.00981 2.09158 A58 0.79308 -0.00052 0.00000 0.01441 0.01439 0.80746 A59 1.91243 0.00002 0.00000 0.01533 0.01417 1.92660 A60 0.76479 -0.00024 0.00000 -0.00077 -0.00097 0.76381 A61 2.09305 -0.00031 0.00000 -0.02232 -0.02354 2.06952 A62 1.29479 0.00016 0.00000 0.00029 0.00131 1.29610 A63 2.34683 -0.00010 0.00000 0.01151 0.00894 2.35578 A64 1.38440 -0.00016 0.00000 -0.04342 -0.04252 1.34188 A65 1.32321 0.00024 0.00000 0.06042 0.06062 1.38383 A66 2.08963 0.00025 0.00000 0.00422 0.00469 2.09431 A67 2.09928 -0.00011 0.00000 -0.01394 -0.01397 2.08532 A68 2.01330 -0.00018 0.00000 -0.00301 -0.00377 2.00953 A69 1.33187 -0.00010 0.00000 -0.01844 -0.01915 1.31272 D1 0.00970 -0.00010 0.00000 -0.01606 -0.01613 -0.00643 D2 -2.94707 -0.00018 0.00000 -0.01976 -0.01931 -2.96638 D3 -1.83725 -0.00012 0.00000 -0.05405 -0.05470 -1.89195 D4 2.97182 0.00004 0.00000 -0.00117 -0.00178 2.97004 D5 0.01505 -0.00004 0.00000 -0.00487 -0.00496 0.01009 D6 1.12487 0.00003 0.00000 -0.03916 -0.04035 1.08452 D7 -2.70873 0.00013 0.00000 -0.01396 -0.01409 -2.72282 D8 0.03105 -0.00037 0.00000 -0.02889 -0.02890 0.00214 D9 2.04286 -0.00004 0.00000 -0.04685 -0.04748 1.99539 D10 0.61456 -0.00001 0.00000 -0.02908 -0.02869 0.58587 D11 -2.92885 -0.00050 0.00000 -0.04401 -0.04349 -2.97235 D12 -0.91704 -0.00018 0.00000 -0.06197 -0.06207 -0.97911 D13 -2.33882 -0.00009 0.00000 0.00471 0.00497 -2.33385 D14 2.95982 0.00013 0.00000 0.01231 0.01233 2.97215 D15 -2.01995 -0.00006 0.00000 0.09684 0.09614 -1.92381 D16 2.10028 0.00000 0.00000 0.07260 0.07302 2.17331 D17 -0.60733 -0.00006 0.00000 -0.01037 -0.01088 -0.61821 D18 2.94368 0.00019 0.00000 0.02350 0.02282 2.96650 D19 1.05360 -0.00006 0.00000 -0.01500 -0.01592 1.03768 D20 1.04175 -0.00010 0.00000 -0.06245 -0.06262 0.97913 D21 2.72127 -0.00015 0.00000 -0.01399 -0.01393 2.70734 D22 -0.01091 0.00011 0.00000 0.01988 0.01977 0.00886 D23 -1.90098 -0.00014 0.00000 -0.01862 -0.01897 -1.91995 D24 -1.91283 -0.00019 0.00000 -0.06607 -0.06567 -1.97851 D25 -1.26986 -0.00028 0.00000 -0.02057 -0.02087 -1.29073 D26 2.28115 -0.00002 0.00000 0.01330 0.01282 2.29398 D27 0.39107 -0.00028 0.00000 -0.02520 -0.02592 0.36516 D28 0.37922 -0.00032 0.00000 -0.07265 -0.07262 0.30661 D29 -1.37398 -0.00025 0.00000 -0.03965 -0.04022 -1.41419 D30 2.17704 0.00001 0.00000 -0.00578 -0.00652 2.17052 D31 0.28696 -0.00025 0.00000 -0.04427 -0.04526 0.24170 D32 0.27511 -0.00029 0.00000 -0.09173 -0.09196 0.18315 D33 -2.30222 -0.00009 0.00000 -0.00474 -0.00510 -2.30732 D34 -2.86748 -0.00012 0.00000 -0.00378 -0.00402 -2.87150 D35 2.43025 0.00016 0.00000 0.01705 0.01655 2.44680 D36 3.09524 0.00008 0.00000 0.08699 0.08789 -3.10006 D37 1.23916 -0.00013 0.00000 0.08066 0.08018 1.31934 D38 2.02862 -0.00010 0.00000 -0.01959 -0.01997 2.00864 D39 1.46335 -0.00014 0.00000 -0.01864 -0.01888 1.44447 D40 0.47790 0.00015 0.00000 0.00220 0.00168 0.47958 D41 1.14289 0.00007 0.00000 0.07213 0.07302 1.21591 D42 -0.71319 -0.00015 0.00000 0.06580 0.06531 -0.64788 D43 -3.01446 0.00010 0.00000 -0.09228 -0.09234 -3.10680 D44 2.70346 0.00007 0.00000 -0.09132 -0.09125 2.61221 D45 1.71800 0.00035 0.00000 -0.07049 -0.07068 1.64732 D46 2.38300 0.00027 0.00000 -0.00055 0.00065 2.38365 D47 0.52691 0.00006 0.00000 -0.00689 -0.00705 0.51986 D48 -2.45970 0.00003 0.00000 -0.01782 -0.01742 -2.47712 D49 1.66797 0.00005 0.00000 -0.02025 -0.01946 1.64850 D50 2.60011 0.00010 0.00000 -0.09441 -0.09303 2.50708 D51 -1.15428 0.00033 0.00000 0.07440 0.07492 -1.07936 D52 3.01582 0.00029 0.00000 0.05992 0.05965 3.07548 D53 -0.60980 0.00034 0.00000 -0.00028 -0.00031 -0.61010 D54 -1.06859 0.00024 0.00000 -0.00746 -0.00715 -1.07574 D55 2.59950 -0.00010 0.00000 -0.01217 -0.01205 2.58745 D56 -2.81243 -0.00010 0.00000 -0.00934 -0.00913 -2.82157 D57 2.97228 -0.00019 0.00000 0.06887 0.06860 3.04089 D58 -1.68626 -0.00029 0.00000 0.00524 0.00468 -1.68158 D59 2.61429 -0.00034 0.00000 -0.02016 -0.02067 2.59363 D60 -1.96945 -0.00009 0.00000 -0.07750 -0.07707 -2.04652 D61 1.31828 0.00042 0.00000 0.00292 0.00277 1.32105 D62 -2.21190 0.00021 0.00000 -0.02844 -0.02815 -2.24005 D63 -0.49575 0.00009 0.00000 -0.04953 -0.04960 -0.54535 D64 -0.84665 0.00049 0.00000 0.01101 0.01262 -0.83403 D65 -0.99569 0.00005 0.00000 0.08400 0.08429 -0.91140 D66 -1.08103 0.00018 0.00000 -0.01405 -0.01367 -1.09470 D67 -0.58350 0.00020 0.00000 -0.00709 -0.00671 -0.59021 D68 -1.67729 0.00038 0.00000 -0.02355 -0.02343 -1.70072 D69 -2.16365 0.00019 0.00000 -0.03585 -0.03580 -2.19946 D70 3.05251 0.00022 0.00000 0.02177 0.02127 3.07378 D71 -0.81283 -0.00008 0.00000 0.08585 0.08347 -0.72936 D72 0.47739 -0.00040 0.00000 -0.06631 -0.06706 0.41032 D73 0.47979 -0.00038 0.00000 -0.10851 -0.10912 0.37066 D74 -1.35550 -0.00033 0.00000 -0.05200 -0.05250 -1.40800 D75 2.22693 -0.00019 0.00000 -0.01848 -0.01934 2.20759 D76 0.44000 -0.00036 0.00000 -0.03000 -0.03086 0.40914 D77 0.44240 -0.00033 0.00000 -0.07221 -0.07292 0.36948 D78 -1.39289 -0.00028 0.00000 -0.01570 -0.01630 -1.40918 D79 2.18954 -0.00014 0.00000 0.01782 0.01686 2.20640 D80 0.10788 -0.00012 0.00000 -0.09940 -0.09947 0.00841 D81 0.11028 -0.00010 0.00000 -0.14160 -0.14153 -0.03125 D82 -1.72500 -0.00004 0.00000 -0.08509 -0.08491 -1.80991 D83 1.85742 0.00009 0.00000 -0.05157 -0.05175 1.80567 D84 -0.36640 -0.00003 0.00000 -0.08889 -0.08834 -0.45474 D85 -0.36400 0.00000 0.00000 -0.13109 -0.13040 -0.49440 D86 -2.19928 0.00005 0.00000 -0.07458 -0.07378 -2.27306 D87 1.38314 0.00019 0.00000 -0.04106 -0.04062 1.34253 D88 -1.68954 -0.00017 0.00000 -0.08935 -0.08917 -1.77871 D89 -1.68714 -0.00014 0.00000 -0.13155 -0.13123 -1.81837 D90 2.76076 -0.00009 0.00000 -0.07504 -0.07461 2.68615 D91 0.06000 0.00005 0.00000 -0.04152 -0.04145 0.01855 D92 1.88164 -0.00009 0.00000 -0.07093 -0.07126 1.81038 D93 1.88404 -0.00007 0.00000 -0.11314 -0.11332 1.77072 D94 0.04876 -0.00002 0.00000 -0.05663 -0.05670 -0.00794 D95 -2.65200 0.00012 0.00000 -0.02311 -0.02354 -2.67554 D96 -0.55904 0.00018 0.00000 -0.05307 -0.05195 -0.61099 D97 -0.85774 0.00047 0.00000 0.00455 0.00658 -0.85116 D98 1.50703 0.00033 0.00000 -0.00744 -0.00711 1.49992 D99 -2.05455 0.00021 0.00000 -0.04216 -0.04151 -2.09606 Item Value Threshold Converged? Maximum Force 0.002141 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.179036 0.001800 NO RMS Displacement 0.031359 0.001200 NO Predicted change in Energy=-3.678564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331498 1.922032 0.328920 2 1 0 -0.769347 1.890837 0.369110 3 6 0 0.963427 3.158947 0.460026 4 1 0 0.339311 4.057108 0.592367 5 6 0 1.032037 0.788578 -0.037923 6 1 0 2.078206 0.623949 0.261951 7 1 0 0.477346 -0.127740 -0.286311 8 6 0 2.317262 3.293074 0.214000 9 1 0 3.023108 2.487882 0.472526 10 1 0 2.770761 4.293311 0.158994 11 6 0 1.760593 1.428175 -1.928691 12 1 0 2.364380 0.511946 -2.015545 13 1 0 0.751932 1.368372 -2.364401 14 6 0 2.380400 2.659491 -1.791834 15 1 0 1.867059 3.573891 -2.125401 16 1 0 3.479071 2.715147 -1.788448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102020 0.000000 3 C 1.395164 2.149157 0.000000 4 H 2.151282 2.443706 1.101693 0.000000 5 C 1.382044 2.150729 2.423079 3.400062 0.000000 6 H 2.177267 3.118501 2.776361 3.862578 1.100681 7 H 2.145074 2.461397 3.405232 4.278327 1.099553 8 C 2.415828 3.393742 1.382530 2.153880 2.826265 9 H 2.754192 3.840557 2.166280 3.111205 2.666938 10 H 3.406148 4.283502 2.154961 2.481038 3.917281 11 C 2.717170 3.448847 3.055653 3.909868 2.124825 12 H 3.408440 4.172309 3.885581 4.844614 2.400552 13 H 2.781596 3.171647 3.350862 4.017715 2.413942 14 C 3.039645 3.896334 2.707054 3.435665 2.897344 15 H 3.333208 4.000736 2.770048 3.154960 3.579496 16 H 3.875499 4.835660 3.403096 4.162599 3.572672 6 7 8 9 10 6 H 0.000000 7 H 1.851589 0.000000 8 C 2.680238 3.916321 0.000000 9 H 2.100340 3.728031 1.101539 0.000000 10 H 3.735565 5.000373 1.099618 1.849744 0.000000 11 C 2.355116 2.600962 2.894625 2.912519 3.686173 12 H 2.298136 2.638246 3.564795 3.244803 4.380923 13 H 3.034945 2.575307 3.578112 3.802591 4.358722 14 C 2.907367 3.695520 2.104467 2.360053 2.574389 15 H 3.800814 4.360690 2.398820 3.043861 2.559825 16 H 3.246486 4.398724 2.386126 2.317662 2.604772 11 12 13 14 15 11 C 0.000000 12 H 1.100717 0.000000 13 H 1.100371 1.858804 0.000000 14 C 1.385291 2.159226 2.155627 0.000000 15 H 2.157342 3.104014 2.482929 1.100415 0.000000 16 H 2.151542 2.479558 3.095611 1.100085 1.857300 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 -1.255806 -0.693723 -0.286216 2 1 0 -1.852535 -1.215718 -1.051646 3 6 0 -1.257915 0.701437 -0.283650 4 1 0 -1.849907 1.227985 -1.049170 5 6 0 -0.386273 -1.415931 0.509003 6 1 0 -0.068092 -1.061195 1.501183 7 1 0 -0.302676 -2.502506 0.362775 8 6 0 -0.376255 1.410315 0.511056 9 1 0 -0.085974 1.039061 1.506695 10 1 0 -0.272750 2.497730 0.384662 11 6 0 1.461143 -0.692373 -0.251524 12 1 0 2.007717 -1.239973 0.531399 13 1 0 1.315817 -1.241690 -1.193833 14 6 0 1.448944 0.692864 -0.252289 15 1 0 1.301657 1.241198 -1.194918 16 1 0 2.003716 1.239572 0.524580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3829630 3.8572479 2.4530045 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1887794528 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111754157822 A.U. after 14 cycles Convg = 0.1959D-08 -V/T = 1.0052 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 -0.000742740 0.000107406 0.001424853 2 1 -0.000089967 -0.000204240 -0.000041808 3 6 -0.000872939 0.000146285 -0.001027383 4 1 0.000145174 0.000071940 0.000160967 5 6 0.000262040 -0.000793383 -0.002652133 6 1 -0.000576816 0.000653773 0.001217689 7 1 0.000804625 -0.000088843 -0.000979093 8 6 0.002692998 -0.000135768 -0.000627154 9 1 -0.000085523 -0.000024189 0.000125449 10 1 -0.000490577 -0.000219439 -0.000704539 11 6 -0.001980219 -0.000136769 0.001784250 12 1 -0.000178802 0.000636178 0.000071950 13 1 0.000417987 -0.000169455 0.000548531 14 6 0.000283525 0.000302173 0.000213379 15 1 -0.000068442 -0.000485637 0.000213623 16 1 0.000479676 0.000339968 0.000271418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002692998 RMS 0.000836537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001264698 RMS 0.000241440 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05970 0.00044 0.00286 0.00547 0.00635 Eigenvalues --- 0.00716 0.00762 0.00832 0.00904 0.01056 Eigenvalues --- 0.01253 0.01350 0.01625 0.01660 0.01724 Eigenvalues --- 0.01834 0.02107 0.02188 0.02282 0.02476 Eigenvalues --- 0.02982 0.03389 0.03530 0.04364 0.04844 Eigenvalues --- 0.05074 0.05837 0.08868 0.18603 0.24704 Eigenvalues --- 0.26866 0.28007 0.28955 0.31742 0.33200 Eigenvalues --- 0.37039 0.37944 0.40871 0.42248 0.52657 Eigenvalues --- 0.53804 0.67133 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R24 R21 1 0.33386 0.31196 -0.22922 0.22202 0.19858 R3 D10 R14 A22 D90 1 -0.19147 -0.17416 0.14894 -0.14660 0.14578 RFO step: Lambda0=4.386180355D-05 Lambda=-2.75398896D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01149028 RMS(Int)= 0.00020677 Iteration 2 RMS(Cart)= 0.00015150 RMS(Int)= 0.00012237 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08252 0.00009 0.00000 -0.00056 -0.00056 2.08196 R2 2.63648 0.00063 0.00000 0.00421 0.00406 2.64054 R3 2.61169 0.00069 0.00000 0.00327 0.00331 2.61500 R4 5.13471 0.00009 0.00000 -0.01835 -0.01845 5.11626 R5 5.25646 -0.00010 0.00000 -0.07170 -0.07169 5.18477 R6 2.08190 0.00000 0.00000 0.00028 0.00028 2.08218 R7 2.61260 0.00126 0.00000 -0.00126 -0.00121 2.61139 R8 5.77435 -0.00018 0.00000 -0.02523 -0.02527 5.74908 R9 6.33221 -0.00017 0.00000 -0.07632 -0.07639 6.25582 R10 5.23463 0.00008 0.00000 -0.01094 -0.01093 5.22370 R11 2.07999 -0.00020 0.00000 0.00043 0.00073 2.08071 R12 2.07785 -0.00011 0.00000 -0.00155 -0.00155 2.07631 R13 4.01534 -0.00058 0.00000 -0.00710 -0.00736 4.00798 R14 4.53639 -0.00073 0.00000 -0.01471 -0.01465 4.52174 R15 4.56169 -0.00067 0.00000 -0.03285 -0.03272 4.52897 R16 4.45052 0.00011 0.00000 0.03518 0.03509 4.48561 R17 2.08161 -0.00015 0.00000 -0.00115 -0.00111 2.08050 R18 2.07798 -0.00021 0.00000 -0.00167 -0.00148 2.07650 R19 3.97687 -0.00028 0.00000 0.03228 0.03229 4.00916 R20 4.53311 -0.00011 0.00000 -0.00186 -0.00195 4.53116 R21 4.50912 -0.00036 0.00000 0.01109 0.01116 4.52029 R22 5.50386 0.00007 0.00000 0.02780 0.02792 5.53178 R23 4.45985 -0.00005 0.00000 0.02407 0.02408 4.48394 R24 4.86489 -0.00034 0.00000 -0.01036 -0.01052 4.85437 R25 2.08005 -0.00028 0.00000 -0.00086 -0.00084 2.07922 R26 2.07940 -0.00032 0.00000 -0.00133 -0.00119 2.07821 R27 2.61782 0.00000 0.00000 0.00029 0.00037 2.61819 R28 2.07948 -0.00026 0.00000 -0.00060 -0.00055 2.07893 R29 2.07886 0.00062 0.00000 -0.00122 -0.00118 2.07768 A1 2.06477 0.00028 0.00000 0.00232 0.00215 2.06692 A2 2.08611 0.00001 0.00000 0.00180 0.00191 2.08802 A3 2.15381 -0.00003 0.00000 -0.01518 -0.01524 2.13857 A4 1.75246 0.00003 0.00000 -0.01896 -0.01894 1.73352 A5 2.12053 -0.00034 0.00000 -0.00639 -0.00646 2.11407 A6 2.06858 -0.00013 0.00000 -0.00003 -0.00001 2.06857 A7 2.10928 0.00010 0.00000 0.00548 0.00542 2.11470 A8 1.76487 0.00000 0.00000 0.01020 0.01005 1.77492 A9 2.09097 0.00002 0.00000 -0.00508 -0.00505 2.08592 A10 2.35107 0.00002 0.00000 -0.01524 -0.01526 2.33581 A11 2.09571 0.00006 0.00000 -0.01748 -0.01742 2.07829 A12 1.74650 0.00010 0.00000 -0.01114 -0.01103 1.73547 A13 1.22427 -0.00005 0.00000 0.01322 0.01325 1.23753 A14 1.53444 -0.00010 0.00000 0.01899 0.01897 1.55341 A15 0.75263 -0.00008 0.00000 0.00318 0.00314 0.75577 A16 0.81471 -0.00007 0.00000 0.01061 0.01061 0.82532 A17 2.13191 -0.00061 0.00000 -0.01217 -0.01191 2.12001 A18 2.08026 0.00029 0.00000 0.01478 0.01440 2.09466 A19 2.20745 0.00008 0.00000 -0.00392 -0.00406 2.20339 A20 2.00026 0.00029 0.00000 0.00161 0.00171 2.00198 A21 1.24473 0.00055 0.00000 0.03314 0.03323 1.27796 A22 1.99192 0.00044 0.00000 0.02960 0.02941 2.02133 A23 1.79549 -0.00043 0.00000 -0.02715 -0.02712 1.76837 A24 1.56865 -0.00048 0.00000 -0.03784 -0.03780 1.53086 A25 1.49463 -0.00033 0.00000 -0.01623 -0.01584 1.47879 A26 0.79275 0.00001 0.00000 0.00446 0.00449 0.79724 A27 2.11157 -0.00006 0.00000 0.00862 0.00859 2.12016 A28 2.09556 -0.00024 0.00000 -0.00276 -0.00325 2.09231 A29 1.74141 -0.00019 0.00000 -0.00822 -0.00825 1.73316 A30 2.21760 0.00002 0.00000 -0.01044 -0.01051 2.20709 A31 1.99586 0.00032 0.00000 0.00894 0.00877 2.00463 A32 2.02052 0.00010 0.00000 -0.00357 -0.00371 2.01681 A33 1.27439 0.00008 0.00000 -0.00883 -0.00875 1.26564 A34 1.49285 -0.00002 0.00000 -0.03012 -0.03008 1.46277 A35 1.54832 0.00000 0.00000 -0.00989 -0.00982 1.53850 A36 0.79724 0.00012 0.00000 -0.00001 -0.00008 0.79716 A37 1.36403 -0.00010 0.00000 -0.00683 -0.00688 1.35715 A38 0.87650 -0.00007 0.00000 -0.00236 -0.00228 0.87422 A39 1.02025 0.00035 0.00000 0.00269 0.00264 1.02289 A40 2.10059 0.00009 0.00000 0.00087 0.00083 2.10142 A41 1.56248 0.00028 0.00000 0.01573 0.01565 1.57813 A42 0.90894 0.00023 0.00000 0.00433 0.00429 0.91324 A43 1.04888 -0.00010 0.00000 -0.00352 -0.00343 1.04546 A44 0.74143 0.00019 0.00000 0.00188 0.00181 0.74325 A45 2.31348 0.00007 0.00000 0.01217 0.01211 2.32560 A46 1.08833 0.00014 0.00000 0.01265 0.01264 1.10097 A47 1.07529 0.00033 0.00000 -0.00137 -0.00145 1.07384 A48 1.91034 0.00032 0.00000 0.00837 0.00806 1.91839 A49 0.79388 0.00003 0.00000 -0.00647 -0.00633 0.78755 A50 1.28197 0.00020 0.00000 0.01177 0.01187 1.29384 A51 2.06392 0.00001 0.00000 -0.01293 -0.01320 2.05071 A52 1.72267 -0.00002 0.00000 -0.00660 -0.00660 1.71607 A53 1.70130 -0.00011 0.00000 0.01517 0.01519 1.71650 A54 2.40920 0.00027 0.00000 -0.02592 -0.02591 2.38329 A55 2.01124 0.00000 0.00000 0.00188 0.00186 2.01310 A56 2.09698 -0.00024 0.00000 -0.00119 -0.00140 2.09558 A57 2.09158 0.00012 0.00000 0.00340 0.00359 2.09517 A58 0.80746 0.00019 0.00000 0.01155 0.01159 0.81905 A59 1.92660 0.00005 0.00000 -0.00978 -0.00976 1.91683 A60 0.76381 0.00006 0.00000 0.00141 0.00138 0.76520 A61 2.06952 0.00013 0.00000 -0.02135 -0.02137 2.04815 A62 1.29610 -0.00012 0.00000 -0.01452 -0.01441 1.28169 A63 2.35578 0.00002 0.00000 -0.00802 -0.00834 2.34744 A64 1.34188 0.00007 0.00000 -0.02515 -0.02513 1.31675 A65 1.38383 -0.00012 0.00000 0.00013 0.00033 1.38416 A66 2.09431 -0.00022 0.00000 0.00130 0.00100 2.09531 A67 2.08532 0.00023 0.00000 0.01056 0.01047 2.09579 A68 2.00953 0.00000 0.00000 0.00449 0.00416 2.01369 A69 1.31272 0.00008 0.00000 0.01010 0.01007 1.32279 D1 -0.00643 0.00016 0.00000 0.00342 0.00344 -0.00299 D2 -2.96638 0.00019 0.00000 0.00162 0.00168 -2.96470 D3 -1.89195 0.00009 0.00000 0.01033 0.01031 -1.88164 D4 2.97004 -0.00019 0.00000 -0.01220 -0.01226 2.95777 D5 0.01009 -0.00016 0.00000 -0.01399 -0.01402 -0.00393 D6 1.08452 -0.00025 0.00000 -0.00529 -0.00539 1.07913 D7 -2.72282 0.00025 0.00000 -0.00094 -0.00094 -2.72376 D8 0.00214 0.00024 0.00000 0.01146 0.01160 0.01374 D9 1.99539 -0.00011 0.00000 -0.03564 -0.03579 1.95960 D10 0.58587 0.00058 0.00000 0.01483 0.01494 0.60081 D11 -2.97235 0.00057 0.00000 0.02723 0.02748 -2.94487 D12 -0.97911 0.00021 0.00000 -0.01987 -0.01990 -0.99901 D13 -2.33385 -0.00012 0.00000 -0.01530 -0.01512 -2.34897 D14 2.97215 0.00003 0.00000 -0.00563 -0.00564 2.96651 D15 -1.92381 0.00006 0.00000 0.01644 0.01637 -1.90744 D16 2.17331 0.00012 0.00000 0.00636 0.00648 2.17979 D17 -0.61821 -0.00008 0.00000 0.01593 0.01594 -0.60227 D18 2.96650 -0.00024 0.00000 -0.02499 -0.02501 2.94149 D19 1.03768 -0.00004 0.00000 0.01025 0.01013 1.04781 D20 0.97913 0.00001 0.00000 0.00376 0.00373 0.98285 D21 2.70734 -0.00004 0.00000 0.01357 0.01363 2.72097 D22 0.00886 -0.00020 0.00000 -0.02734 -0.02732 -0.01845 D23 -1.91995 0.00000 0.00000 0.00789 0.00782 -1.91214 D24 -1.97851 0.00005 0.00000 0.00140 0.00142 -1.97709 D25 -1.29073 -0.00004 0.00000 0.00180 0.00189 -1.28885 D26 2.29398 -0.00020 0.00000 -0.03912 -0.03906 2.25491 D27 0.36516 0.00000 0.00000 -0.00388 -0.00393 0.36123 D28 0.30661 0.00005 0.00000 -0.01037 -0.01033 0.29627 D29 -1.41419 -0.00003 0.00000 0.00347 0.00358 -1.41061 D30 2.17052 -0.00018 0.00000 -0.03744 -0.03737 2.13315 D31 0.24170 0.00001 0.00000 -0.00221 -0.00224 0.23946 D32 0.18315 0.00006 0.00000 -0.00870 -0.00864 0.17451 D33 -2.30732 0.00002 0.00000 -0.01047 -0.01053 -2.31785 D34 -2.87150 0.00001 0.00000 -0.00845 -0.00838 -2.87988 D35 2.44680 -0.00015 0.00000 -0.00224 -0.00229 2.44451 D36 -3.10006 -0.00018 0.00000 0.01546 0.01549 -3.08457 D37 1.31934 0.00007 0.00000 0.01026 0.01025 1.32959 D38 2.00864 0.00004 0.00000 -0.01516 -0.01511 1.99353 D39 1.44447 0.00002 0.00000 -0.01315 -0.01297 1.43150 D40 0.47958 -0.00013 0.00000 -0.00694 -0.00687 0.47271 D41 1.21591 -0.00016 0.00000 0.01077 0.01090 1.22681 D42 -0.64788 0.00008 0.00000 0.00557 0.00566 -0.64222 D43 -3.10680 -0.00001 0.00000 -0.02401 -0.02402 -3.13082 D44 2.61221 -0.00003 0.00000 -0.02199 -0.02187 2.59034 D45 1.64732 -0.00018 0.00000 -0.01578 -0.01578 1.63154 D46 2.38365 -0.00021 0.00000 0.00193 0.00200 2.38565 D47 0.51986 0.00003 0.00000 -0.00327 -0.00324 0.51662 D48 -2.47712 -0.00002 0.00000 -0.01498 -0.01504 -2.49215 D49 1.64850 0.00000 0.00000 -0.01564 -0.01555 1.63295 D50 2.50708 -0.00005 0.00000 -0.02598 -0.02581 2.48127 D51 -1.07936 -0.00024 0.00000 0.01637 0.01640 -1.06296 D52 3.07548 -0.00014 0.00000 0.01684 0.01691 3.09239 D53 -0.61010 -0.00016 0.00000 0.00095 0.00095 -0.60915 D54 -1.07574 -0.00013 0.00000 -0.00100 -0.00083 -1.07657 D55 2.58745 0.00028 0.00000 0.00824 0.00827 2.59572 D56 -2.82157 0.00032 0.00000 0.01116 0.01113 -2.81044 D57 3.04089 0.00041 0.00000 0.03208 0.03230 3.07318 D58 -1.68158 0.00068 0.00000 0.01910 0.01938 -1.66219 D59 2.59363 0.00045 0.00000 0.02107 0.02135 2.61497 D60 -2.04652 0.00011 0.00000 -0.01688 -0.01683 -2.06336 D61 1.32105 -0.00013 0.00000 -0.01463 -0.01459 1.30646 D62 -2.24005 -0.00011 0.00000 0.02130 0.02157 -2.21849 D63 -0.54535 0.00010 0.00000 -0.01258 -0.01242 -0.55777 D64 -0.83403 -0.00019 0.00000 0.00185 0.00207 -0.83197 D65 -0.91140 0.00004 0.00000 0.01741 0.01743 -0.89398 D66 -1.09470 -0.00017 0.00000 0.00146 0.00147 -1.09322 D67 -0.59021 -0.00021 0.00000 0.00473 0.00473 -0.58548 D68 -1.70072 -0.00021 0.00000 -0.00286 -0.00288 -1.70360 D69 -2.19946 0.00021 0.00000 0.00568 0.00564 -2.19382 D70 3.07378 -0.00027 0.00000 0.01069 0.01060 3.08438 D71 -0.72936 -0.00004 0.00000 0.00233 0.00242 -0.72695 D72 0.41032 0.00021 0.00000 -0.01366 -0.01369 0.39663 D73 0.37066 -0.00001 0.00000 -0.03232 -0.03228 0.33839 D74 -1.40800 0.00011 0.00000 0.01347 0.01342 -1.39458 D75 2.20759 0.00008 0.00000 -0.02642 -0.02655 2.18104 D76 0.40914 0.00019 0.00000 -0.00643 -0.00643 0.40271 D77 0.36948 -0.00002 0.00000 -0.02509 -0.02501 0.34447 D78 -1.40918 0.00009 0.00000 0.02070 0.02068 -1.38850 D79 2.20640 0.00007 0.00000 -0.01919 -0.01929 2.18712 D80 0.00841 0.00003 0.00000 -0.02577 -0.02586 -0.01745 D81 -0.03125 -0.00018 0.00000 -0.04444 -0.04444 -0.07569 D82 -1.80991 -0.00006 0.00000 0.00136 0.00125 -1.80866 D83 1.80567 -0.00009 0.00000 -0.03853 -0.03872 1.76696 D84 -0.45474 0.00022 0.00000 -0.01546 -0.01530 -0.47004 D85 -0.49440 0.00001 0.00000 -0.03412 -0.03388 -0.52828 D86 -2.27306 0.00012 0.00000 0.01167 0.01181 -2.26125 D87 1.34253 0.00010 0.00000 -0.02822 -0.02816 1.31437 D88 -1.77871 0.00000 0.00000 -0.02536 -0.02531 -1.80403 D89 -1.81837 -0.00021 0.00000 -0.04403 -0.04390 -1.86227 D90 2.68615 -0.00010 0.00000 0.00176 0.00180 2.68795 D91 0.01855 -0.00012 0.00000 -0.03812 -0.03817 -0.01962 D92 1.81038 0.00030 0.00000 -0.03622 -0.03620 1.77418 D93 1.77072 0.00009 0.00000 -0.05488 -0.05479 1.71594 D94 -0.00794 0.00020 0.00000 -0.00909 -0.00909 -0.01703 D95 -2.67554 0.00018 0.00000 -0.04898 -0.04906 -2.72460 D96 -0.61099 -0.00015 0.00000 -0.00840 -0.00834 -0.61933 D97 -0.85116 -0.00017 0.00000 -0.00007 0.00000 -0.85116 D98 1.49992 -0.00015 0.00000 -0.02384 -0.02380 1.47612 D99 -2.09606 -0.00006 0.00000 0.01602 0.01607 -2.07999 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.057836 0.001800 NO RMS Displacement 0.011478 0.001200 NO Predicted change in Energy=-1.252948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330816 1.916035 0.329412 2 1 0 -0.770109 1.883754 0.356200 3 6 0 0.963156 3.155711 0.455257 4 1 0 0.338245 4.055438 0.573726 5 6 0 1.039842 0.785125 -0.035580 6 1 0 2.083052 0.633299 0.282232 7 1 0 0.504662 -0.134625 -0.309186 8 6 0 2.318556 3.293835 0.224101 9 1 0 3.029992 2.493876 0.481044 10 1 0 2.760619 4.296528 0.142693 11 6 0 1.747040 1.433622 -1.927055 12 1 0 2.335798 0.509632 -2.028090 13 1 0 0.726292 1.388208 -2.333795 14 6 0 2.388523 2.654828 -1.797723 15 1 0 1.883733 3.578814 -2.116645 16 1 0 3.486828 2.700921 -1.777253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101724 0.000000 3 C 1.397314 2.152183 0.000000 4 H 2.153320 2.447851 1.101843 0.000000 5 C 1.383797 2.153230 2.422082 3.399770 0.000000 6 H 2.172088 3.116028 2.765260 3.852318 1.101064 7 H 2.154817 2.478232 3.408945 4.285307 1.098735 8 C 2.420854 3.397886 1.381890 2.150328 2.827750 9 H 2.764497 3.850792 2.170369 3.113289 2.673467 10 H 3.406692 4.281717 2.151751 2.472208 3.914436 11 C 2.707407 3.428106 3.042281 3.887483 2.120932 12 H 3.399373 4.149663 3.879806 4.830363 2.392801 13 H 2.743661 3.117829 3.310436 3.964641 2.396626 14 C 3.050357 3.900115 2.712651 3.433529 2.901703 15 H 3.340595 4.003881 2.764265 3.139076 3.584367 16 H 3.874853 4.831241 3.399978 4.156368 3.562505 6 7 8 9 10 6 H 0.000000 7 H 1.852241 0.000000 8 C 2.671571 3.915220 0.000000 9 H 2.097133 3.729715 1.100952 0.000000 10 H 3.727977 4.992860 1.098835 1.853806 0.000000 11 C 2.373683 2.573014 2.900775 2.927293 3.675245 12 H 2.327394 2.592828 3.581125 3.273360 4.385585 13 H 3.042086 2.543066 3.565047 3.801691 4.327795 14 C 2.916523 3.680452 2.121556 2.372797 2.568822 15 H 3.803998 4.354122 2.397786 3.039570 2.527578 16 H 3.238383 4.369079 2.392034 2.313325 2.599910 11 12 13 14 15 11 C 0.000000 12 H 1.100273 0.000000 13 H 1.099739 1.858994 0.000000 14 C 1.385487 2.158175 2.157479 0.000000 15 H 2.157888 3.103560 2.487083 1.100125 0.000000 16 H 2.157626 2.487878 3.107010 1.099462 1.858977 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 -1.262422 -0.685193 -0.286421 2 1 0 -1.851783 -1.204296 -1.059067 3 6 0 -1.245217 0.712011 -0.289821 4 1 0 -1.818868 1.243323 -1.066152 5 6 0 -0.400049 -1.409248 0.517912 6 1 0 -0.098850 -1.044489 1.512182 7 1 0 -0.296107 -2.493779 0.375764 8 6 0 -0.369918 1.418338 0.513032 9 1 0 -0.082450 1.052580 1.510869 10 1 0 -0.238564 2.498729 0.361576 11 6 0 1.444748 -0.708779 -0.259533 12 1 0 1.989030 -1.276066 0.510236 13 1 0 1.262525 -1.247720 -1.200684 14 6 0 1.466855 0.676470 -0.246505 15 1 0 1.318127 1.238658 -1.180367 16 1 0 2.012957 1.211472 0.543660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3698434 3.8589323 2.4557782 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1873370902 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111700683299 A.U. after 13 cycles Convg = 0.7738D-08 -V/T = 1.0052 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 0.001295895 -0.002288701 -0.000561954 2 1 0.000034625 -0.000087345 0.000082430 3 6 0.000806953 0.000045050 0.000040696 4 1 -0.000187241 -0.000157768 0.000131229 5 6 -0.001089122 0.001885719 0.000431443 6 1 -0.000430075 0.000353264 -0.000012134 7 1 -0.000176148 -0.000061961 0.000320466 8 6 -0.000199913 0.000310727 -0.000315822 9 1 -0.000378386 0.000182611 -0.000011787 10 1 0.000263790 0.000060951 0.000537084 11 6 0.001609944 0.003013495 0.000297091 12 1 -0.000041454 0.000275005 0.000214995 13 1 0.000408264 0.000174996 -0.000573668 14 6 -0.002352704 -0.003061008 -0.000122397 15 1 0.000154891 -0.000500036 -0.000039328 16 1 0.000280682 -0.000144998 -0.000418343 ------------------------------------------------------------------- Cartesian Forces: Max 0.003061008 RMS 0.000935559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002370545 RMS 0.000284954 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06393 0.00083 0.00393 0.00550 0.00596 Eigenvalues --- 0.00638 0.00762 0.00863 0.00960 0.01137 Eigenvalues --- 0.01256 0.01423 0.01525 0.01644 0.01723 Eigenvalues --- 0.01822 0.02121 0.02219 0.02285 0.02430 Eigenvalues --- 0.03064 0.03397 0.03533 0.04455 0.04858 Eigenvalues --- 0.05134 0.05920 0.08894 0.19884 0.24871 Eigenvalues --- 0.26934 0.27976 0.29062 0.31836 0.33241 Eigenvalues --- 0.37213 0.38318 0.41044 0.42425 0.52746 Eigenvalues --- 0.53929 0.67143 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R24 R3 1 0.32770 0.29958 -0.22838 0.18941 -0.18669 R21 D10 D90 R14 D17 1 0.16258 -0.15300 0.15036 0.14932 0.14774 RFO step: Lambda0=3.049805567D-05 Lambda=-1.29037800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00621220 RMS(Int)= 0.00005856 Iteration 2 RMS(Cart)= 0.00004073 RMS(Int)= 0.00002952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08196 -0.00003 0.00000 0.00032 0.00032 2.08227 R2 2.64054 0.00027 0.00000 -0.00011 -0.00011 2.64043 R3 2.61500 -0.00188 0.00000 -0.00416 -0.00412 2.61088 R4 5.11626 -0.00038 0.00000 0.00752 0.00747 5.12373 R5 5.18477 0.00000 0.00000 0.03934 0.03932 5.22409 R6 2.08218 -0.00001 0.00000 -0.00007 -0.00007 2.08212 R7 2.61139 -0.00025 0.00000 0.00070 0.00073 2.61212 R8 5.74908 -0.00053 0.00000 0.00682 0.00679 5.75587 R9 6.25582 -0.00026 0.00000 0.03890 0.03886 6.29468 R10 5.22370 -0.00016 0.00000 -0.00128 -0.00127 5.22244 R11 2.08071 -0.00019 0.00000 -0.00089 -0.00089 2.07982 R12 2.07631 0.00006 0.00000 0.00091 0.00091 2.07722 R13 4.00798 0.00019 0.00000 -0.00522 -0.00528 4.00270 R14 4.52174 0.00023 0.00000 -0.00392 -0.00386 4.51788 R15 4.52897 0.00027 0.00000 0.00955 0.00958 4.53855 R16 4.48561 -0.00013 0.00000 -0.01050 -0.01050 4.47511 R17 2.08050 -0.00040 0.00000 -0.00088 -0.00086 2.07964 R18 2.07650 -0.00018 0.00000 0.00048 0.00054 2.07704 R19 4.00916 0.00029 0.00000 -0.01221 -0.01220 3.99696 R20 4.53116 0.00002 0.00000 -0.00125 -0.00125 4.52990 R21 4.52029 0.00017 0.00000 -0.00361 -0.00360 4.51669 R22 5.53178 -0.00063 0.00000 -0.02753 -0.02750 5.50428 R23 4.48394 0.00006 0.00000 -0.01818 -0.01818 4.46575 R24 4.85437 0.00055 0.00000 0.01171 0.01165 4.86602 R25 2.07922 -0.00037 0.00000 -0.00034 -0.00035 2.07887 R26 2.07821 -0.00013 0.00000 0.00020 0.00025 2.07846 R27 2.61819 -0.00237 0.00000 -0.00548 -0.00547 2.61272 R28 2.07893 -0.00032 0.00000 -0.00121 -0.00121 2.07772 R29 2.07768 0.00025 0.00000 0.00145 0.00146 2.07914 A1 2.06692 0.00003 0.00000 -0.00080 -0.00081 2.06610 A2 2.08802 -0.00001 0.00000 0.00033 0.00037 2.08840 A3 2.13857 0.00000 0.00000 0.00894 0.00892 2.14749 A4 1.73352 0.00001 0.00000 0.01086 0.01087 1.74438 A5 2.11407 -0.00003 0.00000 0.00102 0.00097 2.11504 A6 2.06857 0.00012 0.00000 -0.00094 -0.00094 2.06762 A7 2.11470 -0.00026 0.00000 -0.00040 -0.00041 2.11428 A8 1.77492 -0.00033 0.00000 -0.00512 -0.00517 1.76975 A9 2.08592 0.00013 0.00000 0.00166 0.00167 2.08760 A10 2.33581 -0.00009 0.00000 0.01012 0.01011 2.34592 A11 2.07829 -0.00008 0.00000 0.01106 0.01108 2.08937 A12 1.73547 0.00021 0.00000 0.00733 0.00737 1.74284 A13 1.23753 -0.00016 0.00000 -0.00612 -0.00610 1.23143 A14 1.55341 -0.00017 0.00000 -0.00929 -0.00930 1.54411 A15 0.75577 -0.00042 0.00000 -0.00211 -0.00212 0.75366 A16 0.82532 -0.00044 0.00000 -0.00676 -0.00675 0.81857 A17 2.12001 0.00005 0.00000 -0.00444 -0.00441 2.11560 A18 2.09466 -0.00026 0.00000 -0.00129 -0.00138 2.09328 A19 2.20339 0.00020 0.00000 0.00676 0.00668 2.21006 A20 2.00198 0.00009 0.00000 0.00143 0.00141 2.00338 A21 1.27796 -0.00005 0.00000 -0.00795 -0.00792 1.27004 A22 2.02133 -0.00018 0.00000 -0.00530 -0.00532 2.01601 A23 1.76837 0.00008 0.00000 0.00637 0.00634 1.77471 A24 1.53086 0.00017 0.00000 0.01134 0.01135 1.54221 A25 1.47879 0.00007 0.00000 0.00123 0.00126 1.48005 A26 0.79724 -0.00015 0.00000 -0.00065 -0.00065 0.79658 A27 2.12016 0.00004 0.00000 -0.00476 -0.00474 2.11543 A28 2.09231 0.00006 0.00000 0.00197 0.00189 2.09420 A29 1.73316 -0.00010 0.00000 0.00300 0.00298 1.73614 A30 2.20709 -0.00005 0.00000 0.00427 0.00424 2.21133 A31 2.00463 -0.00016 0.00000 -0.00230 -0.00233 2.00230 A32 2.01681 -0.00010 0.00000 -0.00250 -0.00257 2.01424 A33 1.26564 -0.00003 0.00000 0.00113 0.00115 1.26679 A34 1.46277 0.00027 0.00000 0.01772 0.01774 1.48051 A35 1.53850 0.00013 0.00000 0.00558 0.00558 1.54408 A36 0.79716 -0.00007 0.00000 0.00021 0.00020 0.79735 A37 1.35715 -0.00014 0.00000 0.00783 0.00783 1.36497 A38 0.87422 -0.00036 0.00000 -0.00246 -0.00245 0.87177 A39 1.02289 -0.00003 0.00000 0.00080 0.00080 1.02369 A40 2.10142 -0.00028 0.00000 -0.00284 -0.00286 2.09856 A41 1.57813 0.00024 0.00000 -0.00445 -0.00447 1.57366 A42 0.91324 -0.00027 0.00000 -0.00170 -0.00170 0.91154 A43 1.04546 -0.00029 0.00000 -0.00202 -0.00201 1.04345 A44 0.74325 -0.00002 0.00000 0.00009 0.00007 0.74332 A45 2.32560 -0.00016 0.00000 -0.00928 -0.00931 2.31629 A46 1.10097 0.00014 0.00000 -0.00387 -0.00387 1.09710 A47 1.07384 -0.00017 0.00000 0.00355 0.00353 1.07737 A48 1.91839 -0.00010 0.00000 0.00016 0.00006 1.91846 A49 0.78755 -0.00021 0.00000 0.00244 0.00245 0.79000 A50 1.29384 0.00012 0.00000 -0.00515 -0.00511 1.28874 A51 2.05071 0.00005 0.00000 0.00721 0.00720 2.05791 A52 1.71607 -0.00012 0.00000 0.00463 0.00456 1.72063 A53 1.71650 -0.00014 0.00000 -0.01147 -0.01147 1.70502 A54 2.38329 0.00013 0.00000 0.01738 0.01740 2.40069 A55 2.01310 -0.00002 0.00000 -0.00034 -0.00034 2.01276 A56 2.09558 -0.00014 0.00000 -0.00119 -0.00124 2.09434 A57 2.09517 0.00011 0.00000 -0.00187 -0.00185 2.09332 A58 0.81905 -0.00028 0.00000 -0.00660 -0.00659 0.81246 A59 1.91683 0.00029 0.00000 0.00291 0.00291 1.91975 A60 0.76520 -0.00022 0.00000 -0.00075 -0.00076 0.76443 A61 2.04815 -0.00017 0.00000 0.00873 0.00871 2.05686 A62 1.28169 -0.00003 0.00000 0.00729 0.00730 1.28900 A63 2.34744 0.00018 0.00000 0.00158 0.00149 2.34893 A64 1.31675 0.00002 0.00000 0.01141 0.01144 1.32819 A65 1.38416 -0.00011 0.00000 -0.00170 -0.00166 1.38250 A66 2.09531 -0.00002 0.00000 -0.00157 -0.00160 2.09371 A67 2.09579 0.00008 0.00000 -0.00233 -0.00234 2.09345 A68 2.01369 -0.00013 0.00000 -0.00110 -0.00114 2.01254 A69 1.32279 0.00004 0.00000 -0.00132 -0.00133 1.32146 D1 -0.00299 -0.00004 0.00000 0.00159 0.00159 -0.00140 D2 -2.96470 -0.00003 0.00000 -0.00064 -0.00061 -2.96531 D3 -1.88164 -0.00013 0.00000 -0.00361 -0.00362 -1.88526 D4 2.95777 -0.00011 0.00000 0.00506 0.00503 2.96280 D5 -0.00393 -0.00011 0.00000 0.00283 0.00282 -0.00111 D6 1.07913 -0.00020 0.00000 -0.00014 -0.00019 1.07894 D7 -2.72376 0.00010 0.00000 0.01029 0.01027 -2.71349 D8 0.01374 -0.00019 0.00000 -0.00188 -0.00188 0.01186 D9 1.95960 0.00000 0.00000 0.02041 0.02043 1.98003 D10 0.60081 0.00017 0.00000 0.00689 0.00691 0.60772 D11 -2.94487 -0.00012 0.00000 -0.00527 -0.00524 -2.95011 D12 -0.99901 0.00007 0.00000 0.01701 0.01707 -0.98194 D13 -2.34897 -0.00014 0.00000 0.00389 0.00390 -2.34508 D14 2.96651 0.00006 0.00000 0.00075 0.00075 2.96726 D15 -1.90744 0.00004 0.00000 -0.01227 -0.01227 -1.91971 D16 2.17979 0.00016 0.00000 -0.00633 -0.00629 2.17350 D17 -0.60227 -0.00011 0.00000 -0.00164 -0.00166 -0.60392 D18 2.94149 0.00006 0.00000 0.01364 0.01362 2.95511 D19 1.04781 -0.00017 0.00000 -0.00524 -0.00528 1.04253 D20 0.98285 -0.00015 0.00000 -0.00097 -0.00099 0.98186 D21 2.72097 -0.00011 0.00000 -0.00362 -0.00362 2.71736 D22 -0.01845 0.00007 0.00000 0.01165 0.01166 -0.00679 D23 -1.91214 -0.00017 0.00000 -0.00722 -0.00724 -1.91938 D24 -1.97709 -0.00014 0.00000 -0.00295 -0.00295 -1.98004 D25 -1.28885 -0.00028 0.00000 0.00531 0.00532 -1.28353 D26 2.25491 -0.00011 0.00000 0.02058 0.02060 2.27551 D27 0.36123 -0.00034 0.00000 0.00171 0.00169 0.36292 D28 0.29627 -0.00032 0.00000 0.00598 0.00599 0.30226 D29 -1.41061 -0.00027 0.00000 0.00406 0.00410 -1.40652 D30 2.13315 -0.00010 0.00000 0.01934 0.01937 2.15252 D31 0.23946 -0.00033 0.00000 0.00046 0.00047 0.23993 D32 0.17451 -0.00031 0.00000 0.00473 0.00476 0.17927 D33 -2.31785 0.00006 0.00000 0.00767 0.00765 -2.31020 D34 -2.87988 -0.00002 0.00000 0.00560 0.00558 -2.87430 D35 2.44451 0.00003 0.00000 0.00012 0.00010 2.44461 D36 -3.08457 -0.00001 0.00000 -0.00925 -0.00922 -3.09378 D37 1.32959 0.00003 0.00000 -0.00663 -0.00664 1.32295 D38 1.99353 0.00002 0.00000 0.01054 0.01054 2.00407 D39 1.43150 -0.00006 0.00000 0.00846 0.00846 1.43997 D40 0.47271 0.00000 0.00000 0.00299 0.00299 0.47570 D41 1.22681 -0.00005 0.00000 -0.00638 -0.00633 1.22048 D42 -0.64222 -0.00001 0.00000 -0.00377 -0.00375 -0.64597 D43 -3.13082 0.00023 0.00000 0.01643 0.01642 -3.11439 D44 2.59034 0.00016 0.00000 0.01436 0.01435 2.60469 D45 1.63154 0.00021 0.00000 0.00888 0.00888 1.64042 D46 2.38565 0.00017 0.00000 -0.00049 -0.00044 2.38521 D47 0.51662 0.00021 0.00000 0.00213 0.00213 0.51875 D48 -2.49215 0.00012 0.00000 0.00969 0.00968 -2.48247 D49 1.63295 0.00010 0.00000 0.00994 0.00997 1.64292 D50 2.48127 0.00005 0.00000 0.01580 0.01588 2.49715 D51 -1.06296 0.00030 0.00000 -0.01106 -0.01106 -1.07402 D52 3.09239 0.00020 0.00000 -0.01094 -0.01091 3.08148 D53 -0.60915 0.00023 0.00000 -0.00042 -0.00042 -0.60957 D54 -1.07657 0.00004 0.00000 -0.00008 -0.00001 -1.07658 D55 2.59572 0.00003 0.00000 0.00103 0.00104 2.59676 D56 -2.81044 0.00012 0.00000 -0.00072 -0.00074 -2.81118 D57 3.07318 0.00003 0.00000 -0.01332 -0.01329 3.05989 D58 -1.66219 0.00005 0.00000 -0.00217 -0.00216 -1.66435 D59 2.61497 -0.00007 0.00000 -0.00373 -0.00369 2.61128 D60 -2.06336 0.00012 0.00000 0.01107 0.01111 -2.05225 D61 1.30646 0.00028 0.00000 0.00299 0.00301 1.30947 D62 -2.21849 0.00016 0.00000 -0.01061 -0.01056 -2.22905 D63 -0.55777 0.00036 0.00000 0.00854 0.00855 -0.54922 D64 -0.83197 0.00036 0.00000 -0.00252 -0.00247 -0.83444 D65 -0.89398 0.00006 0.00000 -0.00837 -0.00837 -0.90234 D66 -1.09322 -0.00023 0.00000 0.00010 0.00009 -1.09313 D67 -0.58548 -0.00004 0.00000 -0.00180 -0.00180 -0.58728 D68 -1.70360 0.00019 0.00000 0.00408 0.00406 -1.69954 D69 -2.19382 0.00022 0.00000 0.00469 0.00464 -2.18917 D70 3.08438 0.00000 0.00000 -0.00351 -0.00352 3.08085 D71 -0.72695 -0.00009 0.00000 0.00142 0.00145 -0.72549 D72 0.39663 -0.00016 0.00000 0.00785 0.00784 0.40447 D73 0.33839 -0.00013 0.00000 0.01732 0.01731 0.35570 D74 -1.39458 -0.00029 0.00000 -0.00028 -0.00028 -1.39486 D75 2.18104 -0.00007 0.00000 0.01313 0.01311 2.19415 D76 0.40271 -0.00005 0.00000 0.00310 0.00310 0.40581 D77 0.34447 -0.00001 0.00000 0.01257 0.01257 0.35704 D78 -1.38850 -0.00017 0.00000 -0.00502 -0.00503 -1.39352 D79 2.18712 0.00005 0.00000 0.00838 0.00837 2.19548 D80 -0.01745 0.00009 0.00000 0.01520 0.01520 -0.00225 D81 -0.07569 0.00012 0.00000 0.02466 0.02467 -0.05102 D82 -1.80866 -0.00004 0.00000 0.00707 0.00707 -1.80158 D83 1.76696 0.00018 0.00000 0.02048 0.02046 1.78742 D84 -0.47004 0.00014 0.00000 0.01171 0.01173 -0.45831 D85 -0.52828 0.00018 0.00000 0.02117 0.02120 -0.50708 D86 -2.26125 0.00002 0.00000 0.00358 0.00361 -2.25764 D87 1.31437 0.00024 0.00000 0.01699 0.01700 1.33137 D88 -1.80403 0.00007 0.00000 0.01508 0.01510 -1.78893 D89 -1.86227 0.00010 0.00000 0.02455 0.02457 -1.83770 D90 2.68795 -0.00006 0.00000 0.00695 0.00697 2.69493 D91 -0.01962 0.00016 0.00000 0.02036 0.02036 0.00075 D92 1.77418 0.00018 0.00000 0.02402 0.02402 1.79820 D93 1.71594 0.00022 0.00000 0.03349 0.03349 1.74943 D94 -0.01703 0.00006 0.00000 0.01589 0.01590 -0.00113 D95 -2.72460 0.00028 0.00000 0.02930 0.02929 -2.69531 D96 -0.61933 -0.00001 0.00000 0.00647 0.00651 -0.61282 D97 -0.85116 0.00010 0.00000 -0.00017 -0.00012 -0.85128 D98 1.47612 0.00033 0.00000 0.00766 0.00766 1.48378 D99 -2.07999 0.00016 0.00000 -0.00543 -0.00541 -2.08541 Item Value Threshold Converged? Maximum Force 0.002371 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.029800 0.001800 NO RMS Displacement 0.006217 0.001200 NO Predicted change in Energy=-5.051924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330294 1.918008 0.330279 2 1 0 -0.770659 1.887663 0.364153 3 6 0 0.964764 3.156375 0.457619 4 1 0 0.340828 4.055425 0.585666 5 6 0 1.034252 0.788254 -0.039817 6 1 0 2.075623 0.634376 0.281391 7 1 0 0.494516 -0.130676 -0.309139 8 6 0 2.319342 3.293439 0.218839 9 1 0 3.027030 2.489354 0.471275 10 1 0 2.766695 4.295132 0.151366 11 6 0 1.753949 1.431228 -1.925322 12 1 0 2.351439 0.511976 -2.015776 13 1 0 0.740622 1.377314 -2.349565 14 6 0 2.383891 2.655229 -1.796643 15 1 0 1.871699 3.573005 -2.119463 16 1 0 3.482760 2.708897 -1.785526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101892 0.000000 3 C 1.397255 2.151758 0.000000 4 H 2.152646 2.446153 1.101808 0.000000 5 C 1.381619 2.151649 2.420799 3.398009 0.000000 6 H 2.167089 3.111093 2.761439 3.847813 1.100594 7 H 2.152425 2.475416 3.407897 4.283426 1.099219 8 C 2.420855 3.397857 1.382275 2.151674 2.827421 9 H 2.760200 3.846550 2.167497 3.111485 2.669480 10 H 3.408633 4.284164 2.153488 2.476066 3.916134 11 C 2.711362 3.438557 3.045875 3.897227 2.118137 12 H 3.400871 4.159816 3.877292 4.833847 2.390758 13 H 2.764468 3.147808 3.331002 3.993456 2.401696 14 C 3.047056 3.899921 2.710491 3.436574 2.897164 15 H 3.334093 3.998848 2.763595 3.145475 3.575063 16 H 3.878167 4.836023 3.401799 4.160219 3.568131 6 7 8 9 10 6 H 0.000000 7 H 1.853087 0.000000 8 C 2.670941 3.915778 0.000000 9 H 2.093364 3.726558 1.100500 0.000000 10 H 3.727683 4.996263 1.099121 1.852283 0.000000 11 C 2.368127 2.576385 2.895673 2.912738 3.679706 12 H 2.316901 2.602647 3.568062 3.248364 4.379636 13 H 3.042386 2.549106 3.572196 3.797556 4.344340 14 C 2.914979 3.680173 2.115099 2.363175 2.574987 15 H 3.800161 4.346396 2.397122 3.036612 2.545417 16 H 3.248972 4.378641 2.390127 2.312799 2.603928 11 12 13 14 15 11 C 0.000000 12 H 1.100090 0.000000 13 H 1.099873 1.858751 0.000000 14 C 1.382594 2.154671 2.153862 0.000000 15 H 2.153779 3.100128 2.480592 1.099484 0.000000 16 H 2.154245 2.481807 3.100093 1.100236 1.858417 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 -1.261262 -0.689442 -0.284911 2 1 0 -1.855537 -1.209071 -1.053668 3 6 0 -1.250075 0.707768 -0.286071 4 1 0 -1.834346 1.236989 -1.055833 5 6 0 -0.393351 -1.411111 0.511830 6 1 0 -0.096033 -1.046890 1.506945 7 1 0 -0.290940 -2.496149 0.368706 8 6 0 -0.370785 1.416220 0.511191 9 1 0 -0.078025 1.046396 1.505486 10 1 0 -0.253079 2.499970 0.370835 11 6 0 1.449890 -0.701657 -0.253443 12 1 0 1.992394 -1.257024 0.525950 13 1 0 1.288881 -1.247748 -1.194497 14 6 0 1.460056 0.680897 -0.251020 15 1 0 1.308273 1.232764 -1.189780 16 1 0 2.011580 1.224705 0.530397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3805329 3.8613489 2.4553962 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2250284349 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111655923671 A.U. after 12 cycles Convg = 0.5431D-08 -V/T = 1.0052 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 -0.000434016 0.001063311 0.000125943 2 1 0.000004549 -0.000025177 0.000001869 3 6 -0.000189395 -0.000190743 -0.000025082 4 1 -0.000049344 -0.000066627 0.000100465 5 6 0.000345383 -0.000662893 -0.000648931 6 1 0.000113701 -0.000116543 0.000052700 7 1 0.000178274 0.000108286 0.000038535 8 6 0.000236723 0.000028369 -0.000330829 9 1 0.000194462 -0.000109328 0.000334949 10 1 -0.000087766 -0.000122226 -0.000091716 11 6 -0.000938881 -0.001022000 0.000399425 12 1 0.000014557 -0.000083337 -0.000071457 13 1 0.000128805 -0.000106732 -0.000038882 14 6 0.000417387 0.001066542 0.000449376 15 1 0.000009349 0.000169591 -0.000247325 16 1 0.000056213 0.000069508 -0.000049041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066542 RMS 0.000370251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000767074 RMS 0.000101586 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06766 0.00057 0.00387 0.00502 0.00680 Eigenvalues --- 0.00747 0.00791 0.00869 0.00978 0.01101 Eigenvalues --- 0.01223 0.01436 0.01561 0.01658 0.01704 Eigenvalues --- 0.01799 0.02126 0.02179 0.02290 0.02382 Eigenvalues --- 0.03045 0.03425 0.03567 0.04458 0.04839 Eigenvalues --- 0.05115 0.05912 0.08894 0.20300 0.24790 Eigenvalues --- 0.26909 0.27981 0.29146 0.31914 0.33233 Eigenvalues --- 0.37377 0.38426 0.41118 0.42512 0.52810 Eigenvalues --- 0.53901 0.67147 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R24 R3 1 0.33944 0.30464 -0.22434 0.19639 -0.18629 D10 R14 R21 D95 A22 1 -0.17651 0.16413 0.15790 -0.15000 -0.14804 RFO step: Lambda0=8.522675267D-06 Lambda=-1.16148834D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099627 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08227 0.00000 0.00000 -0.00012 -0.00012 2.08215 R2 2.64043 -0.00026 0.00000 0.00013 0.00013 2.64056 R3 2.61088 0.00067 0.00000 0.00025 0.00025 2.61113 R4 5.12373 0.00005 0.00000 -0.00170 -0.00170 5.12203 R5 5.22409 0.00007 0.00000 0.00043 0.00043 5.22452 R6 2.08212 -0.00001 0.00000 0.00008 0.00008 2.08219 R7 2.61212 0.00015 0.00000 -0.00066 -0.00066 2.61146 R8 5.75587 0.00010 0.00000 0.00042 0.00042 5.75629 R9 6.29468 0.00009 0.00000 0.00394 0.00394 6.29862 R10 5.22244 0.00010 0.00000 0.00395 0.00395 5.22638 R11 2.07982 0.00006 0.00000 0.00032 0.00032 2.08014 R12 2.07722 -0.00019 0.00000 -0.00074 -0.00074 2.07649 R13 4.00270 -0.00021 0.00000 0.00097 0.00096 4.00366 R14 4.51788 -0.00015 0.00000 -0.00028 -0.00028 4.51759 R15 4.53855 -0.00014 0.00000 0.00180 0.00180 4.54035 R16 4.47511 0.00001 0.00000 -0.00009 -0.00009 4.47502 R17 2.07964 0.00019 0.00000 0.00066 0.00066 2.08030 R18 2.07704 -0.00002 0.00000 -0.00049 -0.00049 2.07655 R19 3.99696 -0.00015 0.00000 0.00736 0.00736 4.00432 R20 4.52990 0.00003 0.00000 0.00795 0.00795 4.53785 R21 4.51669 -0.00005 0.00000 0.00244 0.00244 4.51913 R22 5.50428 0.00026 0.00000 0.00843 0.00843 5.51271 R23 4.46575 0.00005 0.00000 0.00883 0.00883 4.47459 R24 4.86602 -0.00020 0.00000 0.00337 0.00337 4.86939 R25 2.07887 0.00015 0.00000 0.00026 0.00026 2.07913 R26 2.07846 -0.00008 0.00000 -0.00021 -0.00021 2.07825 R27 2.61272 0.00077 0.00000 0.00059 0.00059 2.61331 R28 2.07772 0.00011 0.00000 0.00052 0.00052 2.07824 R29 2.07914 0.00006 0.00000 -0.00005 -0.00005 2.07910 A1 2.06610 0.00001 0.00000 0.00027 0.00028 2.06638 A2 2.08840 0.00000 0.00000 -0.00025 -0.00025 2.08815 A3 2.14749 0.00000 0.00000 -0.00188 -0.00188 2.14561 A4 1.74438 0.00002 0.00000 -0.00192 -0.00192 1.74246 A5 2.11504 0.00000 0.00000 0.00004 0.00004 2.11508 A6 2.06762 -0.00008 0.00000 -0.00125 -0.00125 2.06637 A7 2.11428 0.00012 0.00000 0.00116 0.00116 2.11544 A8 1.76975 0.00010 0.00000 -0.00084 -0.00084 1.76892 A9 2.08760 -0.00003 0.00000 0.00036 0.00036 2.08796 A10 2.34592 0.00005 0.00000 0.00071 0.00071 2.34663 A11 2.08937 0.00005 0.00000 0.00078 0.00078 2.09015 A12 1.74284 -0.00004 0.00000 0.00111 0.00111 1.74395 A13 1.23143 0.00006 0.00000 0.00200 0.00200 1.23343 A14 1.54411 0.00004 0.00000 0.00187 0.00187 1.54599 A15 0.75366 0.00014 0.00000 0.00018 0.00018 0.75384 A16 0.81857 0.00013 0.00000 0.00037 0.00037 0.81894 A17 2.11560 -0.00005 0.00000 0.00087 0.00087 2.11646 A18 2.09328 0.00010 0.00000 0.00064 0.00064 2.09393 A19 2.21006 -0.00004 0.00000 -0.00123 -0.00123 2.20883 A20 2.00338 -0.00005 0.00000 -0.00089 -0.00089 2.00249 A21 1.27004 0.00006 0.00000 -0.00080 -0.00080 1.26923 A22 2.01601 0.00009 0.00000 -0.00105 -0.00105 2.01496 A23 1.77471 0.00000 0.00000 0.00038 0.00038 1.77509 A24 1.54221 -0.00004 0.00000 0.00011 0.00011 1.54232 A25 1.48005 0.00001 0.00000 0.00017 0.00017 1.48022 A26 0.79658 0.00004 0.00000 -0.00052 -0.00052 0.79607 A27 2.11543 -0.00005 0.00000 0.00133 0.00133 2.11676 A28 2.09420 -0.00002 0.00000 -0.00072 -0.00073 2.09347 A29 1.73614 0.00000 0.00000 -0.00206 -0.00206 1.73408 A30 2.21133 0.00002 0.00000 -0.00239 -0.00239 2.20894 A31 2.00230 0.00007 0.00000 0.00062 0.00062 2.00292 A32 2.01424 0.00008 0.00000 0.00007 0.00007 2.01431 A33 1.26679 0.00005 0.00000 0.00035 0.00036 1.26714 A34 1.48051 -0.00006 0.00000 -0.00232 -0.00232 1.47819 A35 1.54408 -0.00002 0.00000 -0.00037 -0.00037 1.54372 A36 0.79735 0.00004 0.00000 -0.00094 -0.00094 0.79641 A37 1.36497 0.00000 0.00000 -0.00120 -0.00120 1.36377 A38 0.87177 0.00013 0.00000 0.00057 0.00057 0.87234 A39 1.02369 0.00001 0.00000 0.00015 0.00015 1.02384 A40 2.09856 0.00013 0.00000 -0.00030 -0.00030 2.09826 A41 1.57366 -0.00010 0.00000 0.00053 0.00053 1.57420 A42 0.91154 0.00008 0.00000 -0.00001 -0.00001 0.91153 A43 1.04345 0.00008 0.00000 0.00003 0.00003 1.04348 A44 0.74332 0.00002 0.00000 -0.00025 -0.00025 0.74307 A45 2.31629 0.00006 0.00000 -0.00087 -0.00087 2.31542 A46 1.09710 -0.00004 0.00000 0.00054 0.00054 1.09764 A47 1.07737 0.00005 0.00000 -0.00008 -0.00008 1.07729 A48 1.91846 0.00003 0.00000 0.00063 0.00063 1.91909 A49 0.79000 0.00005 0.00000 0.00001 0.00001 0.79000 A50 1.28874 -0.00002 0.00000 -0.00089 -0.00089 1.28785 A51 2.05791 0.00006 0.00000 0.00043 0.00043 2.05834 A52 1.72063 0.00002 0.00000 0.00058 0.00058 1.72121 A53 1.70502 0.00003 0.00000 -0.00057 -0.00056 1.70446 A54 2.40069 0.00004 0.00000 0.00159 0.00159 2.40228 A55 2.01276 -0.00002 0.00000 -0.00144 -0.00144 2.01132 A56 2.09434 0.00003 0.00000 -0.00025 -0.00025 2.09409 A57 2.09332 -0.00003 0.00000 0.00134 0.00134 2.09466 A58 0.81246 0.00007 0.00000 -0.00054 -0.00054 0.81193 A59 1.91975 -0.00008 0.00000 -0.00085 -0.00085 1.91889 A60 0.76443 0.00007 0.00000 -0.00073 -0.00073 0.76370 A61 2.05686 0.00011 0.00000 -0.00047 -0.00047 2.05639 A62 1.28900 0.00002 0.00000 -0.00237 -0.00237 1.28663 A63 2.34893 -0.00007 0.00000 -0.00120 -0.00120 2.34773 A64 1.32819 0.00003 0.00000 -0.00033 -0.00033 1.32786 A65 1.38250 0.00004 0.00000 -0.00086 -0.00086 1.38164 A66 2.09371 0.00000 0.00000 0.00100 0.00100 2.09471 A67 2.09345 -0.00001 0.00000 0.00024 0.00024 2.09369 A68 2.01254 0.00000 0.00000 -0.00023 -0.00024 2.01231 A69 1.32146 -0.00006 0.00000 -0.00093 -0.00093 1.32053 D1 -0.00140 0.00002 0.00000 0.00249 0.00249 0.00109 D2 -2.96531 0.00001 0.00000 0.00073 0.00073 -2.96458 D3 -1.88526 0.00004 0.00000 0.00217 0.00217 -1.88309 D4 2.96280 0.00006 0.00000 0.00288 0.00288 2.96568 D5 -0.00111 0.00005 0.00000 0.00112 0.00112 0.00001 D6 1.07894 0.00008 0.00000 0.00256 0.00256 1.08150 D7 -2.71349 0.00002 0.00000 -0.00338 -0.00338 -2.71687 D8 0.01186 0.00001 0.00000 -0.00185 -0.00185 0.01000 D9 1.98003 0.00001 0.00000 -0.00215 -0.00215 1.97788 D10 0.60772 -0.00002 0.00000 -0.00383 -0.00383 0.60389 D11 -2.95011 -0.00003 0.00000 -0.00230 -0.00230 -2.95241 D12 -0.98194 -0.00003 0.00000 -0.00260 -0.00260 -0.98454 D13 -2.34508 0.00006 0.00000 -0.00097 -0.00097 -2.34605 D14 2.96726 0.00003 0.00000 -0.00080 -0.00080 2.96647 D15 -1.91971 -0.00002 0.00000 -0.00124 -0.00124 -1.92095 D16 2.17350 -0.00003 0.00000 -0.00119 -0.00119 2.17231 D17 -0.60392 -0.00003 0.00000 -0.00044 -0.00044 -0.60436 D18 2.95511 -0.00002 0.00000 -0.00400 -0.00400 2.95111 D19 1.04253 0.00003 0.00000 -0.00014 -0.00014 1.04239 D20 0.98186 0.00002 0.00000 -0.00041 -0.00041 0.98145 D21 2.71736 -0.00003 0.00000 -0.00206 -0.00206 2.71530 D22 -0.00679 -0.00002 0.00000 -0.00562 -0.00562 -0.01241 D23 -1.91938 0.00002 0.00000 -0.00176 -0.00176 -1.92114 D24 -1.98004 0.00001 0.00000 -0.00203 -0.00203 -1.98208 D25 -1.28353 0.00006 0.00000 -0.00034 -0.00034 -1.28386 D26 2.27551 0.00006 0.00000 -0.00391 -0.00390 2.27161 D27 0.36292 0.00011 0.00000 -0.00004 -0.00004 0.36288 D28 0.30226 0.00010 0.00000 -0.00032 -0.00032 0.30195 D29 -1.40652 0.00005 0.00000 0.00026 0.00026 -1.40626 D30 2.15252 0.00005 0.00000 -0.00331 -0.00331 2.14922 D31 0.23993 0.00010 0.00000 0.00056 0.00056 0.24049 D32 0.17927 0.00009 0.00000 0.00028 0.00028 0.17955 D33 -2.31020 0.00002 0.00000 0.00157 0.00157 -2.30863 D34 -2.87430 0.00004 0.00000 0.00148 0.00148 -2.87282 D35 2.44461 0.00004 0.00000 0.00151 0.00151 2.44612 D36 -3.09378 0.00002 0.00000 0.00148 0.00148 -3.09230 D37 1.32295 0.00003 0.00000 0.00117 0.00118 1.32412 D38 2.00407 0.00000 0.00000 -0.00079 -0.00079 2.00328 D39 1.43997 0.00002 0.00000 -0.00088 -0.00088 1.43909 D40 0.47570 0.00002 0.00000 -0.00085 -0.00085 0.47485 D41 1.22048 0.00001 0.00000 -0.00087 -0.00087 1.21961 D42 -0.64597 0.00002 0.00000 -0.00118 -0.00118 -0.64715 D43 -3.11439 -0.00008 0.00000 -0.00025 -0.00025 -3.11465 D44 2.60469 -0.00007 0.00000 -0.00034 -0.00034 2.60434 D45 1.64042 -0.00007 0.00000 -0.00031 -0.00031 1.64011 D46 2.38521 -0.00008 0.00000 -0.00034 -0.00034 2.38487 D47 0.51875 -0.00007 0.00000 -0.00065 -0.00065 0.51810 D48 -2.48247 0.00000 0.00000 0.00179 0.00179 -2.48068 D49 1.64292 -0.00001 0.00000 -0.00017 -0.00017 1.64275 D50 2.49715 0.00001 0.00000 0.00057 0.00057 2.49772 D51 -1.07402 -0.00013 0.00000 -0.00002 -0.00002 -1.07403 D52 3.08148 -0.00006 0.00000 0.00122 0.00122 3.08270 D53 -0.60957 -0.00008 0.00000 0.00045 0.00045 -0.60912 D54 -1.07658 0.00001 0.00000 0.00109 0.00109 -1.07549 D55 2.59676 0.00001 0.00000 0.00101 0.00101 2.59777 D56 -2.81118 0.00000 0.00000 0.00074 0.00074 -2.81044 D57 3.05989 0.00001 0.00000 0.00090 0.00090 3.06079 D58 -1.66435 -0.00003 0.00000 -0.00028 -0.00028 -1.66463 D59 2.61128 0.00001 0.00000 0.00076 0.00076 2.61204 D60 -2.05225 -0.00007 0.00000 0.00082 0.00082 -2.05142 D61 1.30947 -0.00009 0.00000 -0.00150 -0.00150 1.30797 D62 -2.22905 -0.00012 0.00000 0.00158 0.00158 -2.22747 D63 -0.54922 -0.00011 0.00000 -0.00089 -0.00089 -0.55011 D64 -0.83444 -0.00014 0.00000 0.00109 0.00109 -0.83335 D65 -0.90234 -0.00001 0.00000 -0.00017 -0.00017 -0.90251 D66 -1.09313 0.00008 0.00000 0.00121 0.00121 -1.09192 D67 -0.58728 -0.00002 0.00000 0.00084 0.00084 -0.58645 D68 -1.69954 -0.00008 0.00000 0.00075 0.00076 -1.69878 D69 -2.18917 -0.00008 0.00000 0.00053 0.00053 -2.18865 D70 3.08085 -0.00005 0.00000 0.00124 0.00125 3.08210 D71 -0.72549 0.00003 0.00000 -0.00044 -0.00044 -0.72594 D72 0.40447 0.00008 0.00000 0.00063 0.00063 0.40510 D73 0.35570 0.00007 0.00000 -0.00043 -0.00043 0.35527 D74 -1.39486 0.00006 0.00000 -0.00010 -0.00010 -1.39496 D75 2.19415 0.00006 0.00000 -0.00260 -0.00260 2.19155 D76 0.40581 0.00003 0.00000 -0.00005 -0.00006 0.40575 D77 0.35704 0.00001 0.00000 -0.00112 -0.00112 0.35591 D78 -1.39352 0.00001 0.00000 -0.00078 -0.00078 -1.39431 D79 2.19548 0.00001 0.00000 -0.00329 -0.00329 2.19219 D80 -0.00225 -0.00001 0.00000 0.00017 0.00017 -0.00209 D81 -0.05102 -0.00003 0.00000 -0.00090 -0.00090 -0.05192 D82 -1.80158 -0.00003 0.00000 -0.00056 -0.00056 -1.80215 D83 1.78742 -0.00003 0.00000 -0.00307 -0.00307 1.78436 D84 -0.45831 -0.00003 0.00000 0.00002 0.00002 -0.45828 D85 -0.50708 -0.00004 0.00000 -0.00104 -0.00104 -0.50812 D86 -2.25764 -0.00005 0.00000 -0.00071 -0.00071 -2.25834 D87 1.33137 -0.00005 0.00000 -0.00321 -0.00321 1.32816 D88 -1.78893 -0.00002 0.00000 0.00073 0.00073 -1.78820 D89 -1.83770 -0.00003 0.00000 -0.00034 -0.00034 -1.83804 D90 2.69493 -0.00004 0.00000 0.00000 0.00000 2.69493 D91 0.00075 -0.00003 0.00000 -0.00250 -0.00250 -0.00175 D92 1.79820 0.00005 0.00000 0.00199 0.00199 1.80019 D93 1.74943 0.00003 0.00000 0.00092 0.00093 1.75036 D94 -0.00113 0.00002 0.00000 0.00126 0.00126 0.00013 D95 -2.69531 0.00003 0.00000 -0.00124 -0.00124 -2.69655 D96 -0.61282 -0.00003 0.00000 -0.00098 -0.00098 -0.61380 D97 -0.85128 -0.00003 0.00000 0.00108 0.00108 -0.85020 D98 1.48378 -0.00009 0.00000 -0.00030 -0.00030 1.48348 D99 -2.08541 -0.00010 0.00000 0.00219 0.00219 -2.08321 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.005526 0.001800 NO RMS Displacement 0.000996 0.001200 YES Predicted change in Energy=-1.545570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330300 1.918369 0.329309 2 1 0 -0.770662 1.888630 0.361229 3 6 0 0.965607 3.156238 0.458062 4 1 0 0.341115 4.054738 0.587591 5 6 0 1.034067 0.787895 -0.039434 6 1 0 2.075977 0.633890 0.280544 7 1 0 0.494925 -0.131179 -0.307863 8 6 0 2.320107 3.293934 0.221230 9 1 0 3.029127 2.490624 0.473910 10 1 0 2.765711 4.295972 0.151538 11 6 0 1.752859 1.431072 -1.925788 12 1 0 2.350339 0.511606 -2.015820 13 1 0 0.739916 1.375578 -2.350456 14 6 0 2.383373 2.655250 -1.798229 15 1 0 1.872075 3.573773 -2.121276 16 1 0 3.482211 2.708610 -1.785209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101826 0.000000 3 C 1.397323 2.151938 0.000000 4 H 2.151952 2.445263 1.101849 0.000000 5 C 1.381750 2.151557 2.421000 3.397883 0.000000 6 H 2.167868 3.111950 2.761643 3.847886 1.100763 7 H 2.152612 2.475686 3.408122 4.283386 1.098829 8 C 2.421403 3.398137 1.381927 2.151617 2.828795 9 H 2.762617 3.848830 2.168273 3.112039 2.672653 10 H 3.408199 4.283129 2.152516 2.475278 3.916844 11 C 2.710460 3.436272 3.046097 3.897912 2.118648 12 H 3.399878 4.157788 3.877068 4.834100 2.390608 13 H 2.764698 3.146158 3.333086 3.996131 2.402648 14 C 3.047051 3.898577 2.711438 3.438244 2.898448 15 H 3.335086 3.998325 2.765683 3.148512 3.577351 16 H 3.876882 4.833890 3.400873 4.160376 3.567953 6 7 8 9 10 6 H 0.000000 7 H 1.852371 0.000000 8 C 2.671881 3.916967 0.000000 9 H 2.096031 3.729236 1.100846 0.000000 10 H 3.728702 4.996718 1.098863 1.852726 0.000000 11 C 2.368080 2.576957 2.898571 2.917201 3.680870 12 H 2.315926 2.602470 3.570246 3.252080 4.380800 13 H 3.042584 2.550005 3.576404 3.802743 4.346553 14 C 2.915764 3.681251 2.118993 2.367850 2.576770 15 H 3.801739 4.348756 2.401328 3.040883 2.546731 16 H 3.247968 4.378451 2.391419 2.314395 2.604627 11 12 13 14 15 11 C 0.000000 12 H 1.100230 0.000000 13 H 1.099761 1.857926 0.000000 14 C 1.382906 2.154912 2.154870 0.000000 15 H 2.154900 3.101085 2.483217 1.099759 0.000000 16 H 2.154652 2.482166 3.101074 1.100210 1.858490 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 -1.255461 -0.698038 -0.286262 2 1 0 -1.843957 -1.221820 -1.056552 3 6 0 -1.254545 0.699284 -0.286625 4 1 0 -1.843207 1.223443 -1.056564 5 6 0 -0.384404 -1.413876 0.512530 6 1 0 -0.089125 -1.047044 1.507479 7 1 0 -0.274831 -2.498040 0.371079 8 6 0 -0.382620 1.414918 0.511709 9 1 0 -0.087840 1.048987 1.507230 10 1 0 -0.271346 2.498676 0.368230 11 6 0 1.454786 -0.692506 -0.252761 12 1 0 2.000101 -1.243849 0.527726 13 1 0 1.299182 -1.241483 -1.192913 14 6 0 1.456649 0.690399 -0.251372 15 1 0 1.302407 1.241731 -1.190367 16 1 0 2.002188 1.238313 0.531341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764581 3.8592909 2.4542601 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2020565264 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111655080016 A.U. after 11 cycles Convg = 0.8010D-08 -V/T = 1.0052 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 -0.000084297 0.000184921 0.000059696 2 1 -0.000021372 -0.000002247 0.000021610 3 6 -0.000016464 0.000035537 0.000100549 4 1 -0.000008669 0.000008397 -0.000035697 5 6 0.000161806 -0.000147530 -0.000146657 6 1 0.000003637 0.000012935 0.000046328 7 1 0.000000224 -0.000052093 -0.000068604 8 6 0.000034001 -0.000082158 -0.000120978 9 1 -0.000075994 0.000043671 0.000039300 10 1 0.000074693 0.000002436 -0.000009606 11 6 -0.000179338 -0.000216343 -0.000070437 12 1 0.000020948 -0.000011194 0.000029715 13 1 0.000048866 0.000033968 0.000057671 14 6 -0.000014414 0.000219867 0.000110932 15 1 0.000048910 -0.000078695 -0.000006690 16 1 0.000007461 0.000048529 -0.000007132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219867 RMS 0.000084125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173460 RMS 0.000023116 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06554 0.00063 0.00358 0.00539 0.00581 Eigenvalues --- 0.00700 0.00789 0.00863 0.00997 0.01102 Eigenvalues --- 0.01353 0.01418 0.01537 0.01644 0.01689 Eigenvalues --- 0.01800 0.02140 0.02185 0.02233 0.02379 Eigenvalues --- 0.03096 0.03449 0.03609 0.04466 0.04847 Eigenvalues --- 0.05130 0.05935 0.08898 0.20440 0.24786 Eigenvalues --- 0.26904 0.27997 0.29206 0.31971 0.33237 Eigenvalues --- 0.37453 0.38511 0.41175 0.42616 0.52826 Eigenvalues --- 0.53930 0.67168 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R24 R3 1 0.35591 0.28662 -0.22110 0.18756 -0.18176 D10 R14 D95 R21 A22 1 -0.17868 0.17792 -0.16040 0.14972 -0.14953 RFO step: Lambda0=3.751817658D-07 Lambda=-1.27634880D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078747 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 0.00002 0.00000 0.00004 0.00004 2.08219 R2 2.64056 0.00000 0.00000 0.00034 0.00034 2.64090 R3 2.61113 0.00017 0.00000 0.00028 0.00028 2.61141 R4 5.12203 0.00003 0.00000 0.00177 0.00177 5.12379 R5 5.22452 0.00000 0.00000 0.00115 0.00115 5.22567 R6 2.08219 0.00001 0.00000 -0.00001 -0.00001 2.08219 R7 2.61146 0.00002 0.00000 -0.00023 -0.00023 2.61123 R8 5.75629 0.00005 0.00000 0.00265 0.00265 5.75894 R9 6.29862 0.00001 0.00000 0.00317 0.00317 6.30179 R10 5.22638 0.00001 0.00000 0.00002 0.00002 5.22641 R11 2.08014 -0.00001 0.00000 -0.00001 -0.00001 2.08013 R12 2.07649 0.00006 0.00000 -0.00001 -0.00001 2.07647 R13 4.00366 -0.00004 0.00000 0.00144 0.00144 4.00510 R14 4.51759 -0.00005 0.00000 -0.00013 -0.00013 4.51746 R15 4.54035 -0.00004 0.00000 -0.00065 -0.00065 4.53970 R16 4.47502 0.00001 0.00000 0.00211 0.00211 4.47713 R17 2.08030 -0.00004 0.00000 -0.00030 -0.00030 2.08000 R18 2.07655 0.00004 0.00000 0.00006 0.00006 2.07661 R19 4.00432 -0.00002 0.00000 0.00138 0.00138 4.00569 R20 4.53785 -0.00002 0.00000 0.00190 0.00190 4.53975 R21 4.51913 -0.00001 0.00000 -0.00106 -0.00106 4.51806 R22 5.51271 0.00003 0.00000 0.00026 0.00026 5.51297 R23 4.47459 -0.00002 0.00000 0.00253 0.00253 4.47712 R24 4.86939 -0.00002 0.00000 -0.00046 -0.00046 4.86892 R25 2.07913 0.00004 0.00000 -0.00005 -0.00005 2.07909 R26 2.07825 -0.00006 0.00000 -0.00029 -0.00029 2.07796 R27 2.61331 0.00011 0.00000 0.00001 0.00001 2.61333 R28 2.07824 -0.00005 0.00000 -0.00029 -0.00029 2.07795 R29 2.07910 0.00001 0.00000 -0.00007 -0.00007 2.07902 A1 2.06638 0.00000 0.00000 -0.00020 -0.00020 2.06618 A2 2.08815 0.00000 0.00000 0.00003 0.00003 2.08818 A3 2.14561 0.00000 0.00000 -0.00031 -0.00031 2.14530 A4 1.74246 0.00001 0.00000 -0.00019 -0.00019 1.74227 A5 2.11508 0.00000 0.00000 0.00018 0.00018 2.11525 A6 2.06637 -0.00001 0.00000 -0.00006 -0.00006 2.06631 A7 2.11544 0.00001 0.00000 -0.00036 -0.00036 2.11509 A8 1.76892 0.00000 0.00000 -0.00105 -0.00105 1.76786 A9 2.08796 0.00000 0.00000 0.00019 0.00019 2.08815 A10 2.34663 0.00000 0.00000 -0.00059 -0.00059 2.34604 A11 2.09015 0.00000 0.00000 -0.00007 -0.00007 2.09008 A12 1.74395 0.00000 0.00000 -0.00087 -0.00087 1.74308 A13 1.23343 0.00000 0.00000 -0.00050 -0.00050 1.23293 A14 1.54599 -0.00001 0.00000 -0.00056 -0.00056 1.54543 A15 0.75384 0.00000 0.00000 -0.00030 -0.00030 0.75354 A16 0.81894 0.00000 0.00000 -0.00041 -0.00041 0.81853 A17 2.11646 -0.00004 0.00000 -0.00055 -0.00055 2.11592 A18 2.09393 0.00003 0.00000 0.00071 0.00071 2.09463 A19 2.20883 -0.00001 0.00000 0.00005 0.00005 2.20888 A20 2.00249 0.00001 0.00000 0.00025 0.00025 2.00274 A21 1.26923 0.00003 0.00000 -0.00022 -0.00022 1.26901 A22 2.01496 0.00002 0.00000 0.00037 0.00037 2.01533 A23 1.77509 -0.00002 0.00000 -0.00176 -0.00176 1.77334 A24 1.54232 -0.00003 0.00000 -0.00085 -0.00085 1.54147 A25 1.48022 0.00000 0.00000 -0.00201 -0.00201 1.47820 A26 0.79607 0.00001 0.00000 0.00024 0.00024 0.79630 A27 2.11676 -0.00002 0.00000 -0.00063 -0.00063 2.11613 A28 2.09347 0.00003 0.00000 0.00097 0.00097 2.09443 A29 1.73408 0.00001 0.00000 0.00000 0.00000 1.73408 A30 2.20894 0.00001 0.00000 0.00023 0.00023 2.20917 A31 2.00292 -0.00001 0.00000 -0.00027 -0.00027 2.00265 A32 2.01431 0.00000 0.00000 0.00074 0.00074 2.01505 A33 1.26714 0.00002 0.00000 0.00166 0.00166 1.26880 A34 1.47819 0.00001 0.00000 0.00010 0.00010 1.47829 A35 1.54372 -0.00003 0.00000 -0.00213 -0.00213 1.54159 A36 0.79641 -0.00001 0.00000 -0.00023 -0.00023 0.79618 A37 1.36377 0.00001 0.00000 0.00042 0.00042 1.36419 A38 0.87234 0.00002 0.00000 -0.00046 -0.00046 0.87189 A39 1.02384 -0.00001 0.00000 -0.00053 -0.00053 1.02331 A40 2.09826 0.00002 0.00000 -0.00103 -0.00103 2.09723 A41 1.57420 -0.00002 0.00000 -0.00067 -0.00067 1.57352 A42 0.91153 0.00003 0.00000 -0.00032 -0.00032 0.91121 A43 1.04348 0.00001 0.00000 -0.00058 -0.00058 1.04289 A44 0.74307 -0.00001 0.00000 -0.00045 -0.00045 0.74262 A45 2.31542 0.00001 0.00000 -0.00206 -0.00206 2.31336 A46 1.09764 -0.00001 0.00000 -0.00051 -0.00051 1.09713 A47 1.07729 0.00001 0.00000 -0.00049 -0.00049 1.07680 A48 1.91909 0.00001 0.00000 -0.00016 -0.00016 1.91893 A49 0.79000 0.00001 0.00000 -0.00041 -0.00041 0.78960 A50 1.28785 -0.00001 0.00000 -0.00120 -0.00120 1.28666 A51 2.05834 0.00001 0.00000 -0.00130 -0.00130 2.05704 A52 1.72121 0.00000 0.00000 0.00048 0.00048 1.72169 A53 1.70446 0.00001 0.00000 -0.00204 -0.00204 1.70242 A54 2.40228 -0.00002 0.00000 -0.00020 -0.00020 2.40208 A55 2.01132 0.00002 0.00000 0.00087 0.00087 2.01219 A56 2.09409 0.00000 0.00000 -0.00005 -0.00005 2.09404 A57 2.09466 -0.00002 0.00000 0.00004 0.00004 2.09470 A58 0.81193 0.00003 0.00000 -0.00031 -0.00031 0.81162 A59 1.91889 -0.00001 0.00000 -0.00011 -0.00011 1.91879 A60 0.76370 0.00000 0.00000 -0.00023 -0.00023 0.76347 A61 2.05639 0.00001 0.00000 0.00034 0.00034 2.05673 A62 1.28663 0.00002 0.00000 0.00008 0.00008 1.28671 A63 2.34773 0.00001 0.00000 0.00017 0.00017 2.34790 A64 1.32786 0.00002 0.00000 0.00118 0.00118 1.32904 A65 1.38164 -0.00002 0.00000 -0.00226 -0.00226 1.37938 A66 2.09471 -0.00001 0.00000 -0.00002 -0.00002 2.09469 A67 2.09369 0.00001 0.00000 0.00067 0.00067 2.09436 A68 2.01231 -0.00001 0.00000 -0.00030 -0.00030 2.01201 A69 1.32053 0.00001 0.00000 0.00052 0.00052 1.32105 D1 0.00109 -0.00001 0.00000 -0.00053 -0.00053 0.00056 D2 -2.96458 0.00001 0.00000 0.00094 0.00094 -2.96364 D3 -1.88309 0.00000 0.00000 0.00120 0.00120 -1.88189 D4 2.96568 -0.00001 0.00000 -0.00051 -0.00051 2.96517 D5 0.00001 0.00001 0.00000 0.00096 0.00096 0.00097 D6 1.08150 -0.00001 0.00000 0.00122 0.00122 1.08272 D7 -2.71687 0.00001 0.00000 0.00009 0.00008 -2.71679 D8 0.01000 0.00002 0.00000 0.00131 0.00131 0.01132 D9 1.97788 0.00000 0.00000 0.00077 0.00077 1.97865 D10 0.60389 0.00001 0.00000 0.00009 0.00009 0.60398 D11 -2.95241 0.00003 0.00000 0.00131 0.00131 -2.95110 D12 -0.98454 0.00001 0.00000 0.00077 0.00077 -0.98376 D13 -2.34605 0.00001 0.00000 -0.00037 -0.00037 -2.34642 D14 2.96647 -0.00001 0.00000 -0.00023 -0.00023 2.96624 D15 -1.92095 -0.00001 0.00000 -0.00264 -0.00264 -1.92359 D16 2.17231 0.00000 0.00000 -0.00166 -0.00166 2.17066 D17 -0.60436 -0.00002 0.00000 -0.00092 -0.00092 -0.60528 D18 2.95111 -0.00001 0.00000 -0.00104 -0.00104 2.95007 D19 1.04239 0.00000 0.00000 -0.00013 -0.00013 1.04225 D20 0.98145 0.00000 0.00000 0.00105 0.00105 0.98250 D21 2.71530 0.00000 0.00000 0.00059 0.00060 2.71590 D22 -0.01241 0.00001 0.00000 0.00048 0.00048 -0.01194 D23 -1.92114 0.00002 0.00000 0.00138 0.00138 -1.91976 D24 -1.98208 0.00002 0.00000 0.00257 0.00257 -1.97951 D25 -1.28386 0.00000 0.00000 -0.00030 -0.00030 -1.28416 D26 2.27161 0.00001 0.00000 -0.00042 -0.00042 2.27119 D27 0.36288 0.00001 0.00000 0.00049 0.00049 0.36337 D28 0.30195 0.00002 0.00000 0.00168 0.00168 0.30362 D29 -1.40626 0.00000 0.00000 0.00020 0.00020 -1.40606 D30 2.14922 0.00001 0.00000 0.00008 0.00008 2.14929 D31 0.24049 0.00001 0.00000 0.00099 0.00099 0.24148 D32 0.17955 0.00002 0.00000 0.00217 0.00217 0.18172 D33 -2.30863 0.00000 0.00000 0.00005 0.00005 -2.30858 D34 -2.87282 0.00001 0.00000 0.00010 0.00010 -2.87273 D35 2.44612 0.00000 0.00000 0.00018 0.00018 2.44631 D36 -3.09230 -0.00001 0.00000 -0.00160 -0.00160 -3.09390 D37 1.32412 0.00000 0.00000 -0.00164 -0.00164 1.32248 D38 2.00328 0.00000 0.00000 0.00026 0.00026 2.00354 D39 1.43909 0.00000 0.00000 0.00031 0.00031 1.43940 D40 0.47485 0.00000 0.00000 0.00040 0.00040 0.47524 D41 1.21961 -0.00001 0.00000 -0.00139 -0.00138 1.21823 D42 -0.64715 0.00000 0.00000 -0.00143 -0.00143 -0.64858 D43 -3.11465 -0.00002 0.00000 0.00179 0.00179 -3.11286 D44 2.60434 -0.00001 0.00000 0.00184 0.00184 2.60618 D45 1.64011 -0.00002 0.00000 0.00193 0.00193 1.64203 D46 2.38487 -0.00003 0.00000 0.00015 0.00015 2.38502 D47 0.51810 -0.00002 0.00000 0.00010 0.00010 0.51821 D48 -2.48068 -0.00001 0.00000 0.00006 0.00006 -2.48062 D49 1.64275 0.00000 0.00000 0.00024 0.00024 1.64298 D50 2.49772 -0.00001 0.00000 0.00173 0.00173 2.49945 D51 -1.07403 -0.00002 0.00000 -0.00144 -0.00143 -1.07547 D52 3.08270 -0.00001 0.00000 -0.00072 -0.00072 3.08198 D53 -0.60912 -0.00002 0.00000 0.00005 0.00005 -0.60907 D54 -1.07549 -0.00001 0.00000 0.00019 0.00019 -1.07529 D55 2.59777 0.00001 0.00000 0.00027 0.00027 2.59804 D56 -2.81044 -0.00002 0.00000 -0.00001 -0.00001 -2.81045 D57 3.06079 0.00001 0.00000 -0.00147 -0.00147 3.05932 D58 -1.66463 0.00003 0.00000 0.00003 0.00003 -1.66460 D59 2.61204 0.00002 0.00000 0.00068 0.00068 2.61272 D60 -2.05142 -0.00002 0.00000 0.00143 0.00143 -2.04999 D61 1.30797 0.00000 0.00000 0.00089 0.00089 1.30886 D62 -2.22747 0.00000 0.00000 0.00128 0.00128 -2.22618 D63 -0.55011 0.00000 0.00000 0.00164 0.00164 -0.54847 D64 -0.83335 -0.00002 0.00000 -0.00024 -0.00023 -0.83358 D65 -0.90251 -0.00001 0.00000 -0.00194 -0.00194 -0.90445 D66 -1.09192 -0.00001 0.00000 -0.00039 -0.00039 -1.09230 D67 -0.58645 -0.00001 0.00000 -0.00037 -0.00037 -0.58682 D68 -1.69878 -0.00005 0.00000 -0.00038 -0.00038 -1.69917 D69 -2.18865 -0.00004 0.00000 -0.00024 -0.00024 -2.18888 D70 3.08210 -0.00002 0.00000 -0.00055 -0.00055 3.08154 D71 -0.72594 0.00002 0.00000 -0.00293 -0.00293 -0.72886 D72 0.40510 0.00001 0.00000 0.00134 0.00134 0.40644 D73 0.35527 0.00003 0.00000 0.00285 0.00285 0.35812 D74 -1.39496 0.00000 0.00000 0.00087 0.00087 -1.39409 D75 2.19155 0.00001 0.00000 0.00006 0.00006 2.19161 D76 0.40575 0.00000 0.00000 0.00053 0.00053 0.40628 D77 0.35591 0.00002 0.00000 0.00205 0.00205 0.35796 D78 -1.39431 -0.00001 0.00000 0.00006 0.00006 -1.39425 D79 2.19219 0.00001 0.00000 -0.00074 -0.00074 2.19145 D80 -0.00209 -0.00001 0.00000 0.00203 0.00203 -0.00006 D81 -0.05192 0.00000 0.00000 0.00354 0.00354 -0.04838 D82 -1.80215 -0.00002 0.00000 0.00156 0.00156 -1.80059 D83 1.78436 -0.00001 0.00000 0.00075 0.00075 1.78511 D84 -0.45828 -0.00001 0.00000 0.00200 0.00200 -0.45629 D85 -0.50812 0.00001 0.00000 0.00351 0.00351 -0.50461 D86 -2.25834 -0.00001 0.00000 0.00152 0.00153 -2.25682 D87 1.32816 0.00000 0.00000 0.00072 0.00072 1.32888 D88 -1.78820 0.00000 0.00000 0.00311 0.00311 -1.78509 D89 -1.83804 0.00002 0.00000 0.00462 0.00462 -1.83341 D90 2.69493 -0.00001 0.00000 0.00264 0.00264 2.69757 D91 -0.00175 0.00000 0.00000 0.00184 0.00184 0.00008 D92 1.80019 0.00000 0.00000 0.00071 0.00071 1.80090 D93 1.75036 0.00001 0.00000 0.00222 0.00222 1.75258 D94 0.00013 -0.00001 0.00000 0.00024 0.00024 0.00037 D95 -2.69655 0.00000 0.00000 -0.00057 -0.00057 -2.69712 D96 -0.61380 0.00001 0.00000 0.00171 0.00171 -0.61208 D97 -0.85020 -0.00002 0.00000 -0.00024 -0.00024 -0.85044 D98 1.48348 0.00000 0.00000 0.00062 0.00062 1.48410 D99 -2.08321 -0.00001 0.00000 0.00162 0.00162 -2.08160 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004396 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-4.505609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330275 1.918708 0.329402 2 1 0 -0.770737 1.889563 0.360795 3 6 0 0.966028 3.156483 0.458837 4 1 0 0.341711 4.055183 0.587793 5 6 0 1.033709 0.787837 -0.039316 6 1 0 2.075340 0.633703 0.281483 7 1 0 0.494867 -0.130877 -0.309545 8 6 0 2.320394 3.293503 0.221566 9 1 0 3.028510 2.489671 0.474432 10 1 0 2.767366 4.294917 0.151189 11 6 0 1.753407 1.430671 -1.926296 12 1 0 2.351966 0.511743 -2.014319 13 1 0 0.740503 1.373955 -2.350499 14 6 0 2.382520 2.655597 -1.798938 15 1 0 1.869966 3.573406 -2.121502 16 1 0 3.481220 2.710937 -1.785744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101846 0.000000 3 C 1.397505 2.151988 0.000000 4 H 2.152073 2.445195 1.101845 0.000000 5 C 1.381899 2.151725 2.421409 3.398187 0.000000 6 H 2.167668 3.111853 2.761602 3.847833 1.100756 7 H 2.153171 2.476547 3.408686 4.283896 1.098822 8 C 2.421211 3.397870 1.381803 2.151619 2.828777 9 H 2.761794 3.848029 2.167652 3.111683 2.671967 10 H 3.408451 4.283438 2.153021 2.476267 3.916819 11 C 2.711395 3.436957 3.047499 3.898922 2.119409 12 H 3.399973 4.158225 3.877109 4.834055 2.390537 13 H 2.765306 3.146557 3.334762 3.997697 2.402306 14 C 3.047056 3.897986 2.711989 3.438056 2.898981 15 H 3.334008 3.996304 2.765697 3.147690 3.576901 16 H 3.876845 4.833366 3.400419 4.158990 3.569122 6 7 8 9 10 6 H 0.000000 7 H 1.852510 0.000000 8 C 2.671737 3.916759 0.000000 9 H 2.095324 3.728437 1.100689 0.000000 10 H 3.728320 4.996417 1.098894 1.852457 0.000000 11 C 2.369195 2.576090 2.899125 2.917338 3.680756 12 H 2.315622 2.601544 3.569085 3.250200 4.378858 13 H 3.042547 2.547617 3.577183 3.802636 4.347256 14 C 2.917288 3.680484 2.119722 2.369187 2.576524 15 H 3.802417 4.346930 2.402332 3.042298 2.547750 16 H 3.250358 4.378741 2.390856 2.315664 2.601979 11 12 13 14 15 11 C 0.000000 12 H 1.100204 0.000000 13 H 1.099609 1.858290 0.000000 14 C 1.382912 2.154863 2.154773 0.000000 15 H 2.154764 3.101225 2.483085 1.099606 0.000000 16 H 2.155034 2.482723 3.101290 1.100172 1.858151 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 -1.253859 -0.700721 -0.286759 2 1 0 -1.840560 -1.225462 -1.057793 3 6 0 -1.256572 0.696781 -0.286436 4 1 0 -1.845691 1.219728 -1.056843 5 6 0 -0.381488 -1.414974 0.512275 6 1 0 -0.088202 -1.047581 1.507599 7 1 0 -0.267707 -2.498588 0.369992 8 6 0 -0.386175 1.413799 0.512110 9 1 0 -0.091374 1.047740 1.507403 10 1 0 -0.276029 2.497822 0.369527 11 6 0 1.457288 -0.689230 -0.251983 12 1 0 2.002429 -1.238108 0.530324 13 1 0 1.303128 -1.239626 -1.191366 14 6 0 1.455198 0.693681 -0.252086 15 1 0 1.299028 1.243456 -1.191496 16 1 0 1.998621 1.244612 0.529926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761359 3.8576456 2.4536852 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1957396580 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654751681 A.U. after 11 cycles Convg = 0.3698D-08 -V/T = 1.0052 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 0.000013670 -0.000125013 -0.000004006 2 1 -0.000001612 -0.000008514 0.000007682 3 6 0.000019020 0.000015263 -0.000073117 4 1 -0.000008557 -0.000000751 -0.000009975 5 6 -0.000051672 0.000138753 0.000081196 6 1 0.000012790 -0.000000807 -0.000021217 7 1 -0.000030579 -0.000024546 0.000011175 8 6 -0.000012024 0.000055462 0.000075472 9 1 0.000029133 -0.000047162 -0.000029893 10 1 -0.000002438 0.000000804 0.000021021 11 6 0.000107950 0.000110403 -0.000021217 12 1 -0.000006235 -0.000018546 -0.000017700 13 1 -0.000008169 0.000000442 0.000006229 14 6 -0.000072782 -0.000098045 -0.000022116 15 1 -0.000012086 0.000007521 -0.000002526 16 1 0.000023591 -0.000005265 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138753 RMS 0.000047322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087318 RMS 0.000011882 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06717 0.00029 0.00402 0.00546 0.00619 Eigenvalues --- 0.00749 0.00811 0.00869 0.00999 0.01128 Eigenvalues --- 0.01341 0.01427 0.01565 0.01641 0.01706 Eigenvalues --- 0.01794 0.02126 0.02194 0.02237 0.02375 Eigenvalues --- 0.03103 0.03444 0.03615 0.04466 0.04849 Eigenvalues --- 0.05132 0.05942 0.08903 0.20746 0.24796 Eigenvalues --- 0.26905 0.28000 0.29237 0.31992 0.33240 Eigenvalues --- 0.37470 0.38562 0.41214 0.42659 0.52820 Eigenvalues --- 0.53947 0.67173 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R24 R3 1 0.35252 0.29742 -0.21969 0.18986 -0.18069 R14 D10 D95 R21 A22 1 0.18065 -0.17752 -0.15622 0.14705 -0.14654 RFO step: Lambda0=9.785073170D-08 Lambda=-3.52734951D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068577 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R2 2.64090 0.00003 0.00000 -0.00004 -0.00004 2.64086 R3 2.61141 -0.00009 0.00000 -0.00008 -0.00008 2.61133 R4 5.12379 0.00000 0.00000 0.00074 0.00074 5.12453 R5 5.22567 -0.00001 0.00000 0.00148 0.00148 5.22715 R6 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R7 2.61123 0.00000 0.00000 0.00014 0.00015 2.61137 R8 5.75894 -0.00002 0.00000 -0.00057 -0.00057 5.75836 R9 6.30179 -0.00002 0.00000 0.00116 0.00116 6.30295 R10 5.22641 -0.00001 0.00000 -0.00301 -0.00302 5.22339 R11 2.08013 0.00001 0.00000 0.00002 0.00002 2.08015 R12 2.07647 0.00003 0.00000 0.00013 0.00013 2.07660 R13 4.00510 0.00002 0.00000 0.00010 0.00010 4.00521 R14 4.51746 0.00003 0.00000 0.00177 0.00177 4.51923 R15 4.53970 0.00002 0.00000 -0.00070 -0.00070 4.53900 R16 4.47713 -0.00001 0.00000 -0.00112 -0.00112 4.47601 R17 2.08000 0.00003 0.00000 0.00020 0.00020 2.08020 R18 2.07661 -0.00001 0.00000 -0.00002 -0.00002 2.07659 R19 4.00569 0.00001 0.00000 -0.00101 -0.00101 4.00468 R20 4.53975 0.00001 0.00000 0.00056 0.00056 4.54031 R21 4.51806 0.00001 0.00000 -0.00092 -0.00092 4.51715 R22 5.51297 -0.00002 0.00000 -0.00202 -0.00202 5.51095 R23 4.47712 0.00001 0.00000 -0.00031 -0.00031 4.47681 R24 4.86892 0.00002 0.00000 0.00023 0.00023 4.86915 R25 2.07909 0.00000 0.00000 0.00001 0.00001 2.07909 R26 2.07796 0.00001 0.00000 0.00008 0.00008 2.07804 R27 2.61333 -0.00006 0.00000 0.00006 0.00006 2.61339 R28 2.07795 0.00001 0.00000 0.00014 0.00014 2.07810 R29 2.07902 0.00002 0.00000 0.00014 0.00014 2.07916 A1 2.06618 0.00000 0.00000 0.00018 0.00018 2.06635 A2 2.08818 0.00001 0.00000 0.00009 0.00010 2.08827 A3 2.14530 0.00001 0.00000 0.00054 0.00054 2.14584 A4 1.74227 0.00000 0.00000 0.00059 0.00059 1.74286 A5 2.11525 -0.00001 0.00000 -0.00030 -0.00030 2.11495 A6 2.06631 0.00000 0.00000 -0.00001 -0.00001 2.06630 A7 2.11509 0.00000 0.00000 0.00015 0.00015 2.11524 A8 1.76786 0.00000 0.00000 0.00008 0.00008 1.76794 A9 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08809 A10 2.34604 0.00000 0.00000 0.00014 0.00014 2.34618 A11 2.09008 -0.00001 0.00000 0.00047 0.00047 2.09054 A12 1.74308 0.00000 0.00000 -0.00077 -0.00077 1.74231 A13 1.23293 0.00000 0.00000 -0.00011 -0.00011 1.23282 A14 1.54543 0.00000 0.00000 -0.00004 -0.00004 1.54539 A15 0.75354 -0.00001 0.00000 0.00018 0.00018 0.75371 A16 0.81853 -0.00001 0.00000 -0.00008 -0.00008 0.81845 A17 2.11592 0.00002 0.00000 0.00025 0.00025 2.11616 A18 2.09463 -0.00002 0.00000 -0.00019 -0.00019 2.09444 A19 2.20888 0.00001 0.00000 0.00008 0.00008 2.20896 A20 2.00274 0.00000 0.00000 -0.00012 -0.00012 2.00262 A21 1.26901 -0.00002 0.00000 -0.00101 -0.00101 1.26800 A22 2.01533 -0.00002 0.00000 -0.00074 -0.00074 2.01460 A23 1.77334 0.00001 0.00000 0.00047 0.00047 1.77380 A24 1.54147 0.00001 0.00000 0.00097 0.00097 1.54244 A25 1.47820 0.00000 0.00000 -0.00016 -0.00016 1.47805 A26 0.79630 0.00000 0.00000 -0.00018 -0.00018 0.79613 A27 2.11613 0.00000 0.00000 0.00014 0.00014 2.11627 A28 2.09443 0.00000 0.00000 -0.00027 -0.00027 2.09416 A29 1.73408 -0.00001 0.00000 -0.00075 -0.00075 1.73333 A30 2.20917 0.00000 0.00000 -0.00049 -0.00049 2.20868 A31 2.00265 0.00000 0.00000 0.00009 0.00009 2.00273 A32 2.01505 -0.00001 0.00000 0.00045 0.00045 2.01549 A33 1.26880 -0.00001 0.00000 0.00092 0.00092 1.26972 A34 1.47829 0.00001 0.00000 0.00131 0.00131 1.47960 A35 1.54159 0.00001 0.00000 -0.00014 -0.00014 1.54145 A36 0.79618 0.00000 0.00000 0.00010 0.00010 0.79628 A37 1.36419 0.00000 0.00000 0.00052 0.00052 1.36471 A38 0.87189 -0.00001 0.00000 0.00003 0.00003 0.87192 A39 1.02331 0.00001 0.00000 0.00021 0.00021 1.02352 A40 2.09723 -0.00001 0.00000 0.00070 0.00070 2.09793 A41 1.57352 0.00001 0.00000 -0.00064 -0.00064 1.57288 A42 0.91121 -0.00001 0.00000 -0.00002 -0.00002 0.91118 A43 1.04289 -0.00001 0.00000 0.00013 0.00014 1.04303 A44 0.74262 0.00001 0.00000 0.00025 0.00025 0.74287 A45 2.31336 0.00000 0.00000 0.00012 0.00012 2.31347 A46 1.09713 0.00000 0.00000 -0.00068 -0.00068 1.09645 A47 1.07680 -0.00001 0.00000 0.00017 0.00017 1.07697 A48 1.91893 -0.00001 0.00000 -0.00008 -0.00008 1.91885 A49 0.78960 -0.00001 0.00000 0.00010 0.00010 0.78970 A50 1.28666 0.00000 0.00000 0.00025 0.00025 1.28690 A51 2.05704 0.00000 0.00000 -0.00051 -0.00052 2.05653 A52 1.72169 -0.00001 0.00000 0.00067 0.00067 1.72237 A53 1.70242 -0.00001 0.00000 -0.00073 -0.00073 1.70169 A54 2.40208 0.00000 0.00000 0.00102 0.00102 2.40310 A55 2.01219 -0.00001 0.00000 -0.00037 -0.00037 2.01182 A56 2.09404 0.00000 0.00000 0.00019 0.00019 2.09423 A57 2.09470 0.00001 0.00000 -0.00001 -0.00001 2.09469 A58 0.81162 -0.00001 0.00000 -0.00028 -0.00028 0.81134 A59 1.91879 0.00001 0.00000 0.00005 0.00005 1.91884 A60 0.76347 0.00000 0.00000 0.00005 0.00005 0.76353 A61 2.05673 0.00000 0.00000 0.00107 0.00106 2.05779 A62 1.28671 -0.00001 0.00000 0.00066 0.00066 1.28737 A63 2.34790 0.00000 0.00000 0.00005 0.00004 2.34795 A64 1.32904 0.00000 0.00000 0.00139 0.00139 1.33042 A65 1.37938 0.00000 0.00000 -0.00067 -0.00066 1.37872 A66 2.09469 0.00000 0.00000 -0.00026 -0.00026 2.09443 A67 2.09436 0.00000 0.00000 -0.00010 -0.00010 2.09426 A68 2.01201 0.00000 0.00000 0.00005 0.00005 2.01205 A69 1.32105 0.00000 0.00000 0.00022 0.00022 1.32127 D1 0.00056 0.00000 0.00000 -0.00007 -0.00007 0.00048 D2 -2.96364 -0.00001 0.00000 -0.00066 -0.00066 -2.96430 D3 -1.88189 0.00000 0.00000 0.00080 0.00080 -1.88109 D4 2.96517 0.00000 0.00000 -0.00025 -0.00025 2.96491 D5 0.00097 -0.00001 0.00000 -0.00084 -0.00084 0.00013 D6 1.08272 -0.00001 0.00000 0.00062 0.00062 1.08334 D7 -2.71679 0.00000 0.00000 0.00008 0.00008 -2.71671 D8 0.01132 -0.00001 0.00000 -0.00014 -0.00014 0.01118 D9 1.97865 -0.00001 0.00000 0.00125 0.00125 1.97990 D10 0.60398 0.00000 0.00000 0.00025 0.00025 0.60423 D11 -2.95110 -0.00001 0.00000 0.00004 0.00004 -2.95106 D12 -0.98376 0.00000 0.00000 0.00142 0.00142 -0.98234 D13 -2.34642 -0.00001 0.00000 0.00027 0.00027 -2.34615 D14 2.96624 0.00001 0.00000 0.00027 0.00027 2.96651 D15 -1.92359 0.00001 0.00000 -0.00109 -0.00109 -1.92467 D16 2.17066 0.00001 0.00000 -0.00116 -0.00116 2.16950 D17 -0.60528 0.00002 0.00000 0.00131 0.00131 -0.60397 D18 2.95007 0.00001 0.00000 0.00143 0.00143 2.95150 D19 1.04225 0.00001 0.00000 0.00119 0.00119 1.04345 D20 0.98250 0.00001 0.00000 0.00239 0.00239 0.98489 D21 2.71590 0.00001 0.00000 0.00072 0.00072 2.71661 D22 -0.01194 0.00000 0.00000 0.00083 0.00083 -0.01110 D23 -1.91976 0.00000 0.00000 0.00060 0.00060 -1.91916 D24 -1.97951 0.00000 0.00000 0.00179 0.00179 -1.97771 D25 -1.28416 0.00000 0.00000 0.00083 0.00083 -1.28333 D26 2.27119 0.00000 0.00000 0.00095 0.00095 2.27214 D27 0.36337 -0.00001 0.00000 0.00071 0.00071 0.36408 D28 0.30362 -0.00001 0.00000 0.00191 0.00191 0.30553 D29 -1.40606 0.00001 0.00000 0.00123 0.00123 -1.40483 D30 2.14929 0.00000 0.00000 0.00135 0.00135 2.15064 D31 0.24148 -0.00001 0.00000 0.00111 0.00111 0.24259 D32 0.18172 -0.00001 0.00000 0.00231 0.00231 0.18403 D33 -2.30858 0.00000 0.00000 -0.00011 -0.00011 -2.30869 D34 -2.87273 -0.00001 0.00000 -0.00020 -0.00020 -2.87293 D35 2.44631 0.00000 0.00000 -0.00024 -0.00024 2.44607 D36 -3.09390 0.00001 0.00000 -0.00204 -0.00204 -3.09594 D37 1.32248 0.00000 0.00000 -0.00173 -0.00173 1.32075 D38 2.00354 0.00000 0.00000 0.00005 0.00005 2.00359 D39 1.43940 -0.00001 0.00000 -0.00004 -0.00004 1.43936 D40 0.47524 0.00000 0.00000 -0.00007 -0.00007 0.47517 D41 1.21823 0.00000 0.00000 -0.00188 -0.00188 1.21635 D42 -0.64858 0.00000 0.00000 -0.00157 -0.00157 -0.65015 D43 -3.11286 0.00001 0.00000 0.00195 0.00195 -3.11090 D44 2.60618 0.00000 0.00000 0.00186 0.00186 2.60804 D45 1.64203 0.00001 0.00000 0.00183 0.00183 1.64386 D46 2.38502 0.00001 0.00000 0.00002 0.00002 2.38504 D47 0.51821 0.00001 0.00000 0.00033 0.00033 0.51854 D48 -2.48062 0.00000 0.00000 0.00015 0.00015 -2.48046 D49 1.64298 0.00000 0.00000 0.00008 0.00008 1.64306 D50 2.49945 0.00000 0.00000 0.00198 0.00198 2.50143 D51 -1.07547 0.00001 0.00000 -0.00172 -0.00172 -1.07718 D52 3.08198 0.00001 0.00000 -0.00147 -0.00147 3.08051 D53 -0.60907 0.00001 0.00000 -0.00009 -0.00009 -0.60916 D54 -1.07529 0.00000 0.00000 -0.00002 -0.00002 -1.07531 D55 2.59804 0.00000 0.00000 0.00000 0.00000 2.59803 D56 -2.81045 0.00001 0.00000 0.00022 0.00022 -2.81023 D57 3.05932 0.00000 0.00000 -0.00170 -0.00170 3.05762 D58 -1.66460 -0.00001 0.00000 -0.00046 -0.00046 -1.66507 D59 2.61272 -0.00001 0.00000 -0.00016 -0.00016 2.61256 D60 -2.04999 0.00000 0.00000 0.00139 0.00139 -2.04861 D61 1.30886 0.00000 0.00000 -0.00046 -0.00046 1.30840 D62 -2.22618 0.00000 0.00000 -0.00066 -0.00066 -2.22684 D63 -0.54847 0.00001 0.00000 0.00122 0.00122 -0.54725 D64 -0.83358 0.00001 0.00000 -0.00037 -0.00037 -0.83396 D65 -0.90445 0.00000 0.00000 -0.00220 -0.00220 -0.90665 D66 -1.09230 -0.00001 0.00000 0.00021 0.00021 -1.09209 D67 -0.58682 0.00001 0.00000 0.00022 0.00022 -0.58660 D68 -1.69917 0.00002 0.00000 0.00043 0.00043 -1.69874 D69 -2.18888 0.00001 0.00000 0.00035 0.00035 -2.18854 D70 3.08154 0.00001 0.00000 -0.00104 -0.00104 3.08050 D71 -0.72886 -0.00001 0.00000 -0.00163 -0.00163 -0.73050 D72 0.40644 0.00000 0.00000 0.00164 0.00164 0.40808 D73 0.35812 0.00000 0.00000 0.00274 0.00274 0.36086 D74 -1.39409 -0.00001 0.00000 0.00078 0.00078 -1.39331 D75 2.19161 0.00000 0.00000 0.00157 0.00157 2.19318 D76 0.40628 0.00000 0.00000 0.00101 0.00101 0.40730 D77 0.35796 0.00000 0.00000 0.00211 0.00211 0.36007 D78 -1.39425 0.00000 0.00000 0.00015 0.00015 -1.39410 D79 2.19145 0.00000 0.00000 0.00094 0.00094 2.19239 D80 -0.00006 0.00001 0.00000 0.00234 0.00234 0.00228 D81 -0.04838 0.00001 0.00000 0.00344 0.00344 -0.04494 D82 -1.80059 0.00001 0.00000 0.00148 0.00148 -1.79911 D83 1.78511 0.00001 0.00000 0.00227 0.00227 1.78738 D84 -0.45629 0.00000 0.00000 0.00182 0.00182 -0.45447 D85 -0.50461 0.00000 0.00000 0.00292 0.00292 -0.50169 D86 -2.25682 0.00000 0.00000 0.00096 0.00096 -2.25586 D87 1.32888 0.00000 0.00000 0.00175 0.00175 1.33063 D88 -1.78509 0.00000 0.00000 0.00115 0.00115 -1.78394 D89 -1.83341 0.00000 0.00000 0.00225 0.00225 -1.83116 D90 2.69757 0.00000 0.00000 0.00029 0.00029 2.69786 D91 0.00008 0.00000 0.00000 0.00108 0.00108 0.00116 D92 1.80090 0.00000 0.00000 0.00172 0.00172 1.80262 D93 1.75258 0.00000 0.00000 0.00282 0.00282 1.75539 D94 0.00037 0.00000 0.00000 0.00085 0.00085 0.00122 D95 -2.69712 0.00000 0.00000 0.00164 0.00164 -2.69547 D96 -0.61208 -0.00001 0.00000 0.00098 0.00098 -0.61110 D97 -0.85044 0.00000 0.00000 -0.00028 -0.00028 -0.85072 D98 1.48410 0.00001 0.00000 0.00050 0.00050 1.48461 D99 -2.08160 0.00001 0.00000 -0.00028 -0.00028 -2.08188 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004142 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-1.274757D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330020 1.919024 0.329389 2 1 0 -0.770993 1.890177 0.360929 3 6 0 0.966322 3.156543 0.458343 4 1 0 0.342404 4.055560 0.587042 5 6 0 1.033194 0.788033 -0.039297 6 1 0 2.074825 0.633468 0.281336 7 1 0 0.493947 -0.130609 -0.309249 8 6 0 2.320921 3.292958 0.221611 9 1 0 3.028675 2.488547 0.474122 10 1 0 2.768239 4.294278 0.152251 11 6 0 1.754177 1.430403 -1.926006 12 1 0 2.353680 0.512079 -2.013967 13 1 0 0.741522 1.372373 -2.350738 14 6 0 2.381809 2.656130 -1.798709 15 1 0 1.867775 3.573230 -2.121193 16 1 0 3.480527 2.712807 -1.786526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101843 0.000000 3 C 1.397484 2.152077 0.000000 4 H 2.152051 2.445335 1.101848 0.000000 5 C 1.381855 2.151741 2.421148 3.397973 0.000000 6 H 2.167788 3.111966 2.761524 3.847785 1.100769 7 H 2.153073 2.476446 3.408475 4.283726 1.098891 8 C 2.421363 3.398108 1.381880 2.151658 2.828598 9 H 2.761891 3.848160 2.167895 3.111966 2.671572 10 H 3.408537 4.283622 2.152914 2.476026 3.916738 11 C 2.711785 3.437724 3.047195 3.898713 2.119464 12 H 3.400884 4.159672 3.876890 4.833915 2.391476 13 H 2.766088 3.147850 3.335377 3.998667 2.401934 14 C 3.046632 3.897548 2.710776 3.436479 2.898980 15 H 3.332633 3.994583 2.764101 3.145462 3.576052 16 H 3.877226 4.833602 3.399642 4.157478 3.570295 6 7 8 9 10 6 H 0.000000 7 H 1.852506 0.000000 8 C 2.671519 3.916689 0.000000 9 H 2.094831 3.728068 1.100796 0.000000 10 H 3.728139 4.996500 1.098884 1.852591 0.000000 11 C 2.368602 2.576594 2.898718 2.916269 3.680931 12 H 2.315364 2.603405 3.568217 3.248481 4.378287 13 H 3.041627 2.547141 3.577727 3.802203 4.348571 14 C 2.917531 3.680819 2.119186 2.369025 2.576646 15 H 3.802265 4.346144 2.402629 3.043006 2.549371 16 H 3.252031 4.380299 2.390371 2.316245 2.601396 11 12 13 14 15 11 C 0.000000 12 H 1.100209 0.000000 13 H 1.099653 1.858111 0.000000 14 C 1.382944 2.155014 2.154834 0.000000 15 H 2.154696 3.101331 2.482923 1.099682 0.000000 16 H 2.155064 2.482885 3.101169 1.100246 1.858306 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 -1.254912 -0.699071 -0.286936 2 1 0 -1.842502 -1.222855 -1.057939 3 6 0 -1.255182 0.698413 -0.286434 4 1 0 -1.843365 1.222479 -1.056799 5 6 0 -0.383484 -1.414573 0.511935 6 1 0 -0.089442 -1.047884 1.507309 7 1 0 -0.271497 -2.498427 0.369522 8 6 0 -0.384059 1.414025 0.512714 9 1 0 -0.089403 1.046946 1.507793 10 1 0 -0.273257 2.498072 0.370901 11 6 0 1.456626 -0.690923 -0.251249 12 1 0 2.001492 -1.239457 0.531497 13 1 0 1.302512 -1.242276 -1.190129 14 6 0 1.455378 0.692020 -0.252877 15 1 0 1.299094 1.240643 -1.193030 16 1 0 2.000167 1.243425 0.527955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761475 3.8583074 2.4540970 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1982570665 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654752019 A.U. after 11 cycles Convg = 0.4666D-08 -V/T = 1.0052 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 0.000033945 -0.000001039 -0.000037123 2 1 0.000004486 -0.000004302 0.000009056 3 6 0.000005940 0.000010290 0.000031350 4 1 -0.000002344 0.000000196 -0.000003958 5 6 0.000005184 -0.000015941 -0.000006466 6 1 -0.000003982 0.000002442 0.000006093 7 1 -0.000000406 0.000005319 0.000005183 8 6 -0.000047110 -0.000018550 0.000008572 9 1 -0.000020638 0.000017817 -0.000013697 10 1 0.000015926 -0.000003978 -0.000009901 11 6 -0.000003070 0.000041186 -0.000010632 12 1 0.000004254 -0.000000932 0.000011871 13 1 0.000005841 0.000017352 0.000017595 14 6 -0.000002073 -0.000026987 -0.000022715 15 1 0.000023713 -0.000021655 0.000013363 16 1 -0.000019666 -0.000001220 0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047110 RMS 0.000016858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029138 RMS 0.000005471 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06673 0.00046 0.00404 0.00547 0.00635 Eigenvalues --- 0.00756 0.00799 0.00872 0.00992 0.01123 Eigenvalues --- 0.01303 0.01418 0.01565 0.01629 0.01700 Eigenvalues --- 0.01811 0.02117 0.02186 0.02214 0.02368 Eigenvalues --- 0.03109 0.03430 0.03628 0.04474 0.04845 Eigenvalues --- 0.05139 0.05943 0.08906 0.20873 0.24798 Eigenvalues --- 0.26907 0.28008 0.29277 0.32013 0.33246 Eigenvalues --- 0.37485 0.38608 0.41250 0.42711 0.52829 Eigenvalues --- 0.53952 0.67171 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R14 R24 1 0.35642 0.29532 -0.21867 0.18988 0.18697 D10 R3 D95 A22 R21 1 -0.18364 -0.17928 -0.15402 -0.14980 0.14782 RFO step: Lambda0=6.561560621D-09 Lambda=-2.22204885D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080439 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64086 -0.00001 0.00000 -0.00003 -0.00003 2.64083 R3 2.61133 -0.00001 0.00000 -0.00001 -0.00001 2.61132 R4 5.12453 -0.00001 0.00000 -0.00099 -0.00099 5.12354 R5 5.22715 -0.00001 0.00000 -0.00243 -0.00243 5.22472 R6 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R7 2.61137 -0.00002 0.00000 -0.00003 -0.00003 2.61135 R8 5.75836 0.00000 0.00000 -0.00066 -0.00066 5.75771 R9 6.30295 -0.00001 0.00000 -0.00331 -0.00331 6.29963 R10 5.22339 0.00000 0.00000 0.00207 0.00207 5.22547 R11 2.08015 -0.00001 0.00000 -0.00002 -0.00002 2.08013 R12 2.07660 -0.00001 0.00000 -0.00003 -0.00003 2.07657 R13 4.00521 0.00000 0.00000 -0.00024 -0.00024 4.00497 R14 4.51923 0.00000 0.00000 -0.00117 -0.00117 4.51806 R15 4.53900 0.00000 0.00000 0.00046 0.00046 4.53946 R16 4.47601 0.00000 0.00000 0.00033 0.00033 4.47634 R17 2.08020 -0.00002 0.00000 -0.00007 -0.00007 2.08013 R18 2.07659 0.00000 0.00000 0.00001 0.00001 2.07661 R19 4.00468 0.00001 0.00000 0.00018 0.00018 4.00486 R20 4.54031 -0.00001 0.00000 -0.00098 -0.00098 4.53934 R21 4.51715 0.00000 0.00000 0.00091 0.00091 4.51806 R22 5.51095 -0.00002 0.00000 0.00187 0.00187 5.51282 R23 4.47681 0.00000 0.00000 -0.00036 -0.00036 4.47645 R24 4.86915 0.00000 0.00000 -0.00002 -0.00002 4.86913 R25 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 R26 2.07804 -0.00001 0.00000 -0.00001 -0.00001 2.07803 R27 2.61339 -0.00003 0.00000 -0.00007 -0.00007 2.61332 R28 2.07810 -0.00002 0.00000 -0.00001 -0.00001 2.07809 R29 2.07916 -0.00002 0.00000 -0.00005 -0.00005 2.07912 A1 2.06635 0.00000 0.00000 -0.00001 -0.00001 2.06634 A2 2.08827 0.00000 0.00000 -0.00008 -0.00008 2.08820 A3 2.14584 0.00000 0.00000 -0.00026 -0.00026 2.14557 A4 1.74286 0.00000 0.00000 -0.00037 -0.00037 1.74249 A5 2.11495 0.00001 0.00000 0.00010 0.00010 2.11506 A6 2.06630 0.00001 0.00000 -0.00002 -0.00002 2.06628 A7 2.11524 -0.00001 0.00000 -0.00001 -0.00001 2.11522 A8 1.76794 -0.00001 0.00000 0.00050 0.00050 1.76844 A9 2.08809 0.00000 0.00000 0.00000 0.00000 2.08810 A10 2.34618 0.00000 0.00000 -0.00054 -0.00054 2.34564 A11 2.09054 0.00000 0.00000 -0.00099 -0.00099 2.08956 A12 1.74231 0.00001 0.00000 0.00036 0.00036 1.74267 A13 1.23282 0.00000 0.00000 0.00035 0.00035 1.23318 A14 1.54539 -0.00001 0.00000 0.00043 0.00043 1.54582 A15 0.75371 -0.00001 0.00000 -0.00004 -0.00004 0.75367 A16 0.81845 -0.00001 0.00000 0.00027 0.00027 0.81872 A17 2.11616 -0.00001 0.00000 0.00003 0.00003 2.11619 A18 2.09444 0.00000 0.00000 -0.00003 -0.00003 2.09442 A19 2.20896 0.00000 0.00000 -0.00013 -0.00014 2.20882 A20 2.00262 0.00000 0.00000 0.00003 0.00003 2.00265 A21 1.26800 0.00000 0.00000 0.00094 0.00094 1.26895 A22 2.01460 0.00000 0.00000 0.00046 0.00046 2.01506 A23 1.77380 0.00000 0.00000 0.00006 0.00006 1.77386 A24 1.54244 0.00000 0.00000 -0.00075 -0.00075 1.54169 A25 1.47805 0.00000 0.00000 0.00081 0.00081 1.47886 A26 0.79613 0.00000 0.00000 0.00010 0.00010 0.79623 A27 2.11627 0.00000 0.00000 -0.00003 -0.00003 2.11624 A28 2.09416 0.00001 0.00000 0.00003 0.00003 2.09419 A29 1.73333 0.00001 0.00000 0.00044 0.00044 1.73377 A30 2.20868 0.00000 0.00000 0.00020 0.00020 2.20888 A31 2.00273 -0.00001 0.00000 -0.00004 -0.00004 2.00269 A32 2.01549 -0.00001 0.00000 -0.00038 -0.00038 2.01511 A33 1.26972 0.00000 0.00000 -0.00099 -0.00099 1.26873 A34 1.47960 0.00000 0.00000 -0.00091 -0.00091 1.47869 A35 1.54145 -0.00001 0.00000 0.00076 0.00076 1.54220 A36 0.79628 -0.00001 0.00000 -0.00001 -0.00001 0.79627 A37 1.36471 0.00000 0.00000 -0.00068 -0.00068 1.36403 A38 0.87192 0.00000 0.00000 0.00010 0.00011 0.87203 A39 1.02352 -0.00001 0.00000 -0.00012 -0.00012 1.02340 A40 2.09793 0.00000 0.00000 -0.00025 -0.00025 2.09768 A41 1.57288 0.00000 0.00000 0.00067 0.00067 1.57355 A42 0.91118 0.00000 0.00000 0.00015 0.00015 0.91133 A43 1.04303 0.00000 0.00000 0.00011 0.00011 1.04313 A44 0.74287 0.00000 0.00000 -0.00008 -0.00008 0.74279 A45 2.31347 0.00000 0.00000 0.00076 0.00076 2.31424 A46 1.09645 0.00000 0.00000 0.00062 0.00062 1.09707 A47 1.07697 0.00000 0.00000 -0.00018 -0.00018 1.07679 A48 1.91885 0.00000 0.00000 -0.00005 -0.00006 1.91880 A49 0.78970 0.00000 0.00000 -0.00014 -0.00014 0.78955 A50 1.28690 0.00000 0.00000 0.00029 0.00029 1.28720 A51 2.05653 0.00000 0.00000 0.00056 0.00056 2.05709 A52 1.72237 0.00000 0.00000 -0.00092 -0.00093 1.72144 A53 1.70169 0.00000 0.00000 0.00146 0.00146 1.70314 A54 2.40310 -0.00001 0.00000 -0.00138 -0.00138 2.40172 A55 2.01182 0.00000 0.00000 0.00016 0.00016 2.01198 A56 2.09423 0.00000 0.00000 0.00003 0.00003 2.09426 A57 2.09469 0.00000 0.00000 -0.00009 -0.00009 2.09460 A58 0.81134 0.00000 0.00000 0.00052 0.00052 0.81186 A59 1.91884 0.00000 0.00000 0.00012 0.00012 1.91896 A60 0.76353 -0.00001 0.00000 0.00000 0.00000 0.76353 A61 2.05779 -0.00001 0.00000 -0.00083 -0.00083 2.05696 A62 1.28737 0.00000 0.00000 -0.00044 -0.00044 1.28693 A63 2.34795 0.00000 0.00000 0.00004 0.00004 2.34798 A64 1.33042 0.00000 0.00000 -0.00129 -0.00129 1.32914 A65 1.37872 0.00000 0.00000 0.00114 0.00114 1.37986 A66 2.09443 0.00000 0.00000 0.00006 0.00006 2.09448 A67 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A68 2.01205 0.00000 0.00000 -0.00003 -0.00003 2.01202 A69 1.32127 0.00000 0.00000 -0.00043 -0.00043 1.32084 D1 0.00048 0.00000 0.00000 -0.00041 -0.00041 0.00008 D2 -2.96430 0.00000 0.00000 -0.00020 -0.00019 -2.96449 D3 -1.88109 -0.00001 0.00000 -0.00115 -0.00115 -1.88224 D4 2.96491 0.00000 0.00000 -0.00031 -0.00031 2.96460 D5 0.00013 0.00000 0.00000 -0.00010 -0.00010 0.00003 D6 1.08334 0.00000 0.00000 -0.00106 -0.00106 1.08229 D7 -2.71671 0.00000 0.00000 -0.00011 -0.00011 -2.71683 D8 0.01118 0.00000 0.00000 -0.00003 -0.00003 0.01115 D9 1.97990 0.00000 0.00000 -0.00136 -0.00136 1.97854 D10 0.60423 0.00000 0.00000 -0.00021 -0.00021 0.60402 D11 -2.95106 0.00000 0.00000 -0.00013 -0.00013 -2.95119 D12 -0.98234 0.00000 0.00000 -0.00146 -0.00146 -0.98380 D13 -2.34615 0.00000 0.00000 -0.00007 -0.00007 -2.34622 D14 2.96651 0.00000 0.00000 0.00006 0.00006 2.96657 D15 -1.92467 0.00000 0.00000 0.00215 0.00215 -1.92253 D16 2.16950 0.00000 0.00000 0.00174 0.00174 2.17123 D17 -0.60397 -0.00001 0.00000 -0.00045 -0.00046 -0.60442 D18 2.95150 0.00000 0.00000 -0.00033 -0.00033 2.95117 D19 1.04345 0.00000 0.00000 -0.00050 -0.00050 1.04295 D20 0.98489 0.00000 0.00000 -0.00173 -0.00173 0.98316 D21 2.71661 0.00000 0.00000 -0.00024 -0.00024 2.71637 D22 -0.01110 0.00000 0.00000 -0.00011 -0.00011 -0.01122 D23 -1.91916 0.00000 0.00000 -0.00028 -0.00028 -1.91944 D24 -1.97771 0.00000 0.00000 -0.00151 -0.00151 -1.97923 D25 -1.28333 0.00000 0.00000 -0.00070 -0.00070 -1.28403 D26 2.27214 0.00000 0.00000 -0.00057 -0.00057 2.27157 D27 0.36408 0.00000 0.00000 -0.00074 -0.00074 0.36334 D28 0.30553 0.00000 0.00000 -0.00197 -0.00197 0.30356 D29 -1.40483 0.00000 0.00000 -0.00113 -0.00113 -1.40596 D30 2.15064 0.00000 0.00000 -0.00101 -0.00101 2.14963 D31 0.24259 0.00000 0.00000 -0.00118 -0.00118 0.24141 D32 0.18403 0.00000 0.00000 -0.00241 -0.00241 0.18162 D33 -2.30869 0.00000 0.00000 -0.00012 -0.00012 -2.30881 D34 -2.87293 0.00000 0.00000 -0.00003 -0.00003 -2.87296 D35 2.44607 0.00000 0.00000 0.00028 0.00028 2.44635 D36 -3.09594 0.00000 0.00000 0.00237 0.00237 -3.09357 D37 1.32075 0.00000 0.00000 0.00203 0.00203 1.32278 D38 2.00359 0.00000 0.00000 -0.00043 -0.00043 2.00316 D39 1.43936 0.00000 0.00000 -0.00035 -0.00035 1.43901 D40 0.47517 0.00000 0.00000 -0.00003 -0.00003 0.47514 D41 1.21635 0.00000 0.00000 0.00206 0.00206 1.21841 D42 -0.65015 0.00000 0.00000 0.00172 0.00172 -0.64843 D43 -3.11090 0.00000 0.00000 -0.00235 -0.00235 -3.11325 D44 2.60804 0.00000 0.00000 -0.00226 -0.00226 2.60579 D45 1.64386 0.00000 0.00000 -0.00194 -0.00194 1.64191 D46 2.38504 0.00000 0.00000 0.00014 0.00014 2.38518 D47 0.51854 0.00000 0.00000 -0.00020 -0.00020 0.51834 D48 -2.48046 0.00000 0.00000 -0.00048 -0.00048 -2.48094 D49 1.64306 0.00000 0.00000 -0.00042 -0.00042 1.64264 D50 2.50143 -0.00001 0.00000 -0.00241 -0.00241 2.49903 D51 -1.07718 0.00001 0.00000 0.00189 0.00189 -1.07529 D52 3.08051 0.00000 0.00000 0.00163 0.00163 3.08214 D53 -0.60916 0.00000 0.00000 -0.00004 -0.00004 -0.60920 D54 -1.07531 0.00000 0.00000 -0.00024 -0.00023 -1.07555 D55 2.59803 0.00000 0.00000 -0.00009 -0.00009 2.59794 D56 -2.81023 -0.00001 0.00000 -0.00010 -0.00010 -2.81033 D57 3.05762 0.00000 0.00000 0.00206 0.00206 3.05968 D58 -1.66507 0.00000 0.00000 0.00051 0.00051 -1.66456 D59 2.61256 0.00000 0.00000 0.00003 0.00003 2.61259 D60 -2.04861 0.00000 0.00000 -0.00184 -0.00184 -2.05045 D61 1.30840 0.00001 0.00000 0.00007 0.00007 1.30847 D62 -2.22684 0.00001 0.00000 -0.00003 -0.00003 -2.22687 D63 -0.54725 0.00000 0.00000 -0.00136 -0.00136 -0.54861 D64 -0.83396 0.00001 0.00000 0.00035 0.00036 -0.83360 D65 -0.90665 0.00000 0.00000 0.00237 0.00237 -0.90428 D66 -1.09209 0.00000 0.00000 -0.00032 -0.00032 -1.09241 D67 -0.58660 0.00000 0.00000 -0.00015 -0.00015 -0.58675 D68 -1.69874 0.00000 0.00000 -0.00055 -0.00055 -1.69929 D69 -2.18854 0.00000 0.00000 -0.00059 -0.00059 -2.18913 D70 3.08050 0.00000 0.00000 0.00087 0.00087 3.08137 D71 -0.73050 0.00000 0.00000 0.00183 0.00183 -0.72866 D72 0.40808 -0.00001 0.00000 -0.00185 -0.00185 0.40624 D73 0.36086 0.00000 0.00000 -0.00315 -0.00315 0.35771 D74 -1.39331 0.00000 0.00000 -0.00118 -0.00118 -1.39449 D75 2.19318 0.00000 0.00000 -0.00124 -0.00124 2.19195 D76 0.40730 0.00000 0.00000 -0.00092 -0.00093 0.40637 D77 0.36007 0.00000 0.00000 -0.00223 -0.00223 0.35785 D78 -1.39410 0.00000 0.00000 -0.00026 -0.00026 -1.39435 D79 2.19239 0.00000 0.00000 -0.00031 -0.00032 2.19208 D80 0.00228 -0.00001 0.00000 -0.00270 -0.00270 -0.00042 D81 -0.04494 0.00000 0.00000 -0.00400 -0.00400 -0.04894 D82 -1.79911 0.00000 0.00000 -0.00204 -0.00204 -1.80114 D83 1.78738 0.00000 0.00000 -0.00209 -0.00209 1.78529 D84 -0.45447 0.00000 0.00000 -0.00220 -0.00220 -0.45667 D85 -0.50169 0.00000 0.00000 -0.00351 -0.00351 -0.50520 D86 -2.25586 0.00000 0.00000 -0.00154 -0.00154 -2.25740 D87 1.33063 0.00000 0.00000 -0.00159 -0.00159 1.32904 D88 -1.78394 0.00000 0.00000 -0.00203 -0.00203 -1.78596 D89 -1.83116 0.00000 0.00000 -0.00333 -0.00333 -1.83449 D90 2.69786 0.00000 0.00000 -0.00136 -0.00136 2.69650 D91 0.00116 0.00000 0.00000 -0.00141 -0.00141 -0.00025 D92 1.80262 0.00000 0.00000 -0.00232 -0.00232 1.80030 D93 1.75539 0.00000 0.00000 -0.00362 -0.00362 1.75177 D94 0.00122 0.00000 0.00000 -0.00165 -0.00165 -0.00043 D95 -2.69547 0.00000 0.00000 -0.00171 -0.00171 -2.69718 D96 -0.61110 0.00000 0.00000 -0.00129 -0.00129 -0.61239 D97 -0.85072 0.00000 0.00000 0.00022 0.00022 -0.85050 D98 1.48461 0.00000 0.00000 -0.00046 -0.00046 1.48415 D99 -2.08188 0.00000 0.00000 -0.00039 -0.00039 -2.08227 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004686 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-1.078272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330241 1.918598 0.329445 2 1 0 -0.770753 1.889194 0.361191 3 6 0 0.965919 3.156431 0.458266 4 1 0 0.341526 4.055160 0.586678 5 6 0 1.033828 0.787871 -0.039244 6 1 0 2.075617 0.633827 0.281089 7 1 0 0.494910 -0.131017 -0.308936 8 6 0 2.320435 3.293479 0.221500 9 1 0 3.028585 2.489616 0.474475 10 1 0 2.767247 4.295004 0.151714 11 6 0 1.753335 1.430830 -1.926175 12 1 0 2.351517 0.511732 -2.015005 13 1 0 0.740253 1.374539 -2.350110 14 6 0 2.382681 2.655604 -1.798547 15 1 0 1.870254 3.573478 -2.121379 16 1 0 3.481449 2.710655 -1.785624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101844 0.000000 3 C 1.397466 2.152055 0.000000 4 H 2.152021 2.445284 1.101848 0.000000 5 C 1.381850 2.151691 2.421198 3.397975 0.000000 6 H 2.167789 3.111942 2.761585 3.847852 1.100757 7 H 2.153036 2.476333 3.408484 4.283658 1.098873 8 C 2.421326 3.398083 1.381866 2.151649 2.828677 9 H 2.761911 3.848156 2.167832 3.111880 2.671871 10 H 3.408503 4.283601 2.152929 2.476053 3.916782 11 C 2.711260 3.437027 3.046847 3.898043 2.119338 12 H 3.400187 4.158398 3.877033 4.833704 2.390855 13 H 2.764801 3.146293 3.333623 3.996177 2.402180 14 C 3.046972 3.898204 2.711318 3.437203 2.898789 15 H 3.334187 3.996859 2.765197 3.146839 3.576940 16 H 3.876981 4.833718 3.400242 4.158680 3.569003 6 7 8 9 10 6 H 0.000000 7 H 1.852498 0.000000 8 C 2.671560 3.916768 0.000000 9 H 2.095113 3.728399 1.100758 0.000000 10 H 3.728177 4.996536 1.098892 1.852539 0.000000 11 C 2.368775 2.576521 2.898891 2.917261 3.680915 12 H 2.315832 2.602074 3.569459 3.250839 4.379572 13 H 3.042213 2.548193 3.576658 3.802386 4.347062 14 C 2.916635 3.680745 2.119281 2.368835 2.576634 15 H 3.802049 4.347390 2.402113 3.042194 2.547969 16 H 3.249751 4.378941 2.390854 2.315598 2.602600 11 12 13 14 15 11 C 0.000000 12 H 1.100206 0.000000 13 H 1.099647 1.858199 0.000000 14 C 1.382909 2.154998 2.154743 0.000000 15 H 2.154696 3.101164 2.482852 1.099678 0.000000 16 H 2.155014 2.482866 3.101290 1.100222 1.858263 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 -1.255072 -0.698781 -0.286603 2 1 0 -1.842951 -1.222735 -1.057272 3 6 0 -1.255034 0.698686 -0.286664 4 1 0 -1.842965 1.222549 -1.057361 5 6 0 -0.383760 -1.414273 0.512393 6 1 0 -0.089316 -1.047269 1.507519 7 1 0 -0.272225 -2.498208 0.370388 8 6 0 -0.383736 1.414404 0.512173 9 1 0 -0.089500 1.047844 1.507525 10 1 0 -0.272429 2.498328 0.369749 11 6 0 1.455960 -0.691496 -0.252209 12 1 0 2.000796 -1.241674 0.529400 13 1 0 1.300412 -1.241301 -1.191753 14 6 0 1.456051 0.691414 -0.251908 15 1 0 1.300963 1.241550 -1.191371 16 1 0 2.000769 1.241192 0.530086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761561 3.8584009 2.4540781 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1988471124 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654661789 A.U. after 11 cycles Convg = 0.4697D-08 -V/T = 1.0052 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 0.000007751 -0.000018049 -0.000008805 2 1 0.000000597 -0.000000926 0.000006346 3 6 0.000010218 0.000025784 -0.000000236 4 1 -0.000002227 0.000001300 0.000000844 5 6 -0.000000587 0.000004381 0.000002358 6 1 0.000003826 0.000002768 0.000004486 7 1 -0.000005658 -0.000006811 0.000001325 8 6 -0.000029157 -0.000001003 0.000022925 9 1 -0.000004766 -0.000006141 -0.000007662 10 1 0.000011671 -0.000005573 -0.000006073 11 6 0.000003621 0.000012042 -0.000003547 12 1 0.000003336 -0.000006074 0.000004178 13 1 0.000010020 0.000004316 -0.000001315 14 6 -0.000018232 0.000012753 -0.000025600 15 1 0.000015482 -0.000018629 0.000013484 16 1 -0.000005895 -0.000000138 -0.000002709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029157 RMS 0.000010653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016729 RMS 0.000003014 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06568 0.00080 0.00375 0.00551 0.00630 Eigenvalues --- 0.00747 0.00824 0.00868 0.00990 0.01148 Eigenvalues --- 0.01256 0.01418 0.01567 0.01620 0.01712 Eigenvalues --- 0.01813 0.02119 0.02158 0.02218 0.02353 Eigenvalues --- 0.03110 0.03411 0.03654 0.04472 0.04851 Eigenvalues --- 0.05135 0.05943 0.08927 0.20958 0.24804 Eigenvalues --- 0.26904 0.28012 0.29300 0.32030 0.33253 Eigenvalues --- 0.37510 0.38650 0.41282 0.42767 0.52823 Eigenvalues --- 0.53958 0.67170 Eigenvectors required to have negative eigenvalues: R13 R19 R27 R14 R24 1 0.36212 0.28951 -0.21735 0.19851 0.18606 D10 R3 D95 A22 R21 1 -0.18573 -0.17757 -0.15872 -0.14859 0.14762 RFO step: Lambda0=2.695172009D-09 Lambda=-4.05431272D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018221 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64083 0.00001 0.00000 0.00003 0.00003 2.64086 R3 2.61132 -0.00001 0.00000 0.00001 0.00001 2.61133 R4 5.12354 0.00000 0.00000 0.00002 0.00002 5.12356 R5 5.22472 0.00000 0.00000 0.00029 0.00029 5.22500 R6 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R7 2.61135 -0.00001 0.00000 -0.00003 -0.00003 2.61132 R8 5.75771 0.00000 0.00000 0.00005 0.00005 5.75776 R9 6.29963 0.00000 0.00000 0.00045 0.00045 6.30008 R10 5.22547 0.00000 0.00000 -0.00058 -0.00058 5.22488 R11 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R12 2.07657 0.00001 0.00000 0.00001 0.00001 2.07658 R13 4.00497 0.00000 0.00000 -0.00005 -0.00005 4.00492 R14 4.51806 0.00000 0.00000 0.00007 0.00007 4.51814 R15 4.53946 0.00000 0.00000 -0.00011 -0.00011 4.53935 R16 4.47634 0.00000 0.00000 -0.00001 -0.00001 4.47632 R17 2.08013 0.00000 0.00000 0.00001 0.00001 2.08014 R18 2.07661 0.00000 0.00000 0.00001 0.00001 2.07662 R19 4.00486 0.00001 0.00000 -0.00014 -0.00014 4.00473 R20 4.53934 0.00000 0.00000 -0.00013 -0.00013 4.53921 R21 4.51806 0.00001 0.00000 0.00005 0.00005 4.51811 R22 5.51282 -0.00001 0.00000 -0.00099 -0.00099 5.51183 R23 4.47645 0.00000 0.00000 -0.00016 -0.00016 4.47628 R24 4.86913 0.00000 0.00000 -0.00044 -0.00044 4.86869 R25 2.07909 0.00001 0.00000 0.00002 0.00002 2.07910 R26 2.07803 -0.00001 0.00000 -0.00003 -0.00003 2.07800 R27 2.61332 -0.00001 0.00000 0.00001 0.00001 2.61332 R28 2.07809 -0.00002 0.00000 -0.00008 -0.00008 2.07801 R29 2.07912 -0.00001 0.00000 -0.00002 -0.00002 2.07910 A1 2.06634 0.00000 0.00000 -0.00002 -0.00002 2.06632 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08819 A3 2.14557 0.00000 0.00000 0.00021 0.00021 2.14578 A4 1.74249 0.00000 0.00000 0.00022 0.00022 1.74272 A5 2.11506 0.00000 0.00000 0.00005 0.00005 2.11511 A6 2.06628 0.00000 0.00000 0.00008 0.00008 2.06635 A7 2.11522 0.00000 0.00000 -0.00017 -0.00017 2.11505 A8 1.76844 0.00000 0.00000 -0.00009 -0.00009 1.76835 A9 2.08810 0.00000 0.00000 0.00011 0.00011 2.08820 A10 2.34564 0.00000 0.00000 0.00015 0.00015 2.34579 A11 2.08956 0.00000 0.00000 0.00021 0.00021 2.08977 A12 1.74267 0.00000 0.00000 -0.00003 -0.00003 1.74264 A13 1.23318 0.00000 0.00000 -0.00017 -0.00017 1.23301 A14 1.54582 0.00000 0.00000 -0.00018 -0.00018 1.54564 A15 0.75367 0.00000 0.00000 0.00002 0.00002 0.75370 A16 0.81872 0.00000 0.00000 -0.00004 -0.00004 0.81868 A17 2.11619 0.00000 0.00000 -0.00002 -0.00002 2.11617 A18 2.09442 0.00000 0.00000 -0.00003 -0.00003 2.09439 A19 2.20882 0.00000 0.00000 0.00000 0.00000 2.20882 A20 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00264 A21 1.26895 0.00000 0.00000 -0.00013 -0.00013 1.26881 A22 2.01506 0.00000 0.00000 -0.00002 -0.00002 2.01504 A23 1.77386 0.00000 0.00000 0.00012 0.00012 1.77398 A24 1.54169 0.00000 0.00000 0.00026 0.00026 1.54195 A25 1.47886 0.00000 0.00000 -0.00001 -0.00001 1.47884 A26 0.79623 0.00000 0.00000 0.00001 0.00001 0.79624 A27 2.11624 0.00000 0.00000 -0.00006 -0.00006 2.11618 A28 2.09419 0.00001 0.00000 0.00024 0.00024 2.09443 A29 1.73377 0.00000 0.00000 0.00002 0.00002 1.73379 A30 2.20888 0.00000 0.00000 0.00004 0.00004 2.20892 A31 2.00269 -0.00001 0.00000 -0.00011 -0.00011 2.00258 A32 2.01511 -0.00001 0.00000 0.00003 0.00003 2.01515 A33 1.26873 0.00000 0.00000 0.00021 0.00021 1.26894 A34 1.47869 0.00000 0.00000 0.00008 0.00008 1.47877 A35 1.54220 -0.00001 0.00000 -0.00046 -0.00046 1.54174 A36 0.79627 -0.00001 0.00000 -0.00002 -0.00002 0.79625 A37 1.36403 0.00000 0.00000 0.00025 0.00025 1.36428 A38 0.87203 0.00000 0.00000 0.00000 0.00000 0.87203 A39 1.02340 0.00000 0.00000 0.00000 0.00000 1.02340 A40 2.09768 0.00000 0.00000 0.00003 0.00003 2.09771 A41 1.57355 0.00000 0.00000 -0.00005 -0.00005 1.57350 A42 0.91133 0.00000 0.00000 0.00002 0.00002 0.91135 A43 1.04313 0.00000 0.00000 0.00003 0.00003 1.04317 A44 0.74279 0.00000 0.00000 0.00004 0.00004 0.74283 A45 2.31424 0.00000 0.00000 -0.00013 -0.00013 2.31410 A46 1.09707 0.00000 0.00000 -0.00005 -0.00005 1.09701 A47 1.07679 0.00000 0.00000 -0.00001 -0.00001 1.07678 A48 1.91880 0.00000 0.00000 0.00011 0.00011 1.91890 A49 0.78955 0.00000 0.00000 -0.00002 -0.00002 0.78954 A50 1.28720 0.00000 0.00000 -0.00010 -0.00010 1.28710 A51 2.05709 0.00000 0.00000 -0.00006 -0.00006 2.05703 A52 1.72144 0.00000 0.00000 0.00026 0.00026 1.72170 A53 1.70314 0.00000 0.00000 -0.00032 -0.00032 1.70282 A54 2.40172 0.00000 0.00000 0.00023 0.00023 2.40195 A55 2.01198 0.00000 0.00000 0.00005 0.00005 2.01203 A56 2.09426 0.00000 0.00000 -0.00003 -0.00003 2.09423 A57 2.09460 0.00000 0.00000 -0.00007 -0.00007 2.09453 A58 0.81186 0.00000 0.00000 -0.00004 -0.00004 0.81182 A59 1.91896 0.00000 0.00000 -0.00016 -0.00016 1.91880 A60 0.76353 0.00000 0.00000 0.00003 0.00003 0.76356 A61 2.05696 0.00000 0.00000 0.00010 0.00010 2.05706 A62 1.28693 0.00000 0.00000 0.00031 0.00031 1.28724 A63 2.34798 0.00000 0.00000 -0.00006 -0.00006 2.34792 A64 1.32914 0.00000 0.00000 0.00022 0.00022 1.32936 A65 1.37986 0.00000 0.00000 -0.00021 -0.00021 1.37965 A66 2.09448 0.00000 0.00000 0.00006 0.00006 2.09454 A67 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A68 2.01202 0.00000 0.00000 -0.00002 -0.00002 2.01200 A69 1.32084 0.00000 0.00000 0.00022 0.00022 1.32106 D1 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D2 -2.96449 0.00000 0.00000 -0.00017 -0.00017 -2.96466 D3 -1.88224 0.00000 0.00000 -0.00003 -0.00003 -1.88227 D4 2.96460 0.00000 0.00000 0.00009 0.00009 2.96469 D5 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D6 1.08229 0.00000 0.00000 0.00015 0.00015 1.08244 D7 -2.71683 0.00000 0.00000 0.00030 0.00030 -2.71653 D8 0.01115 0.00000 0.00000 0.00012 0.00012 0.01127 D9 1.97854 0.00000 0.00000 0.00050 0.00050 1.97904 D10 0.60402 0.00000 0.00000 0.00011 0.00011 0.60413 D11 -2.95119 0.00000 0.00000 -0.00006 -0.00006 -2.95126 D12 -0.98380 0.00000 0.00000 0.00031 0.00031 -0.98349 D13 -2.34622 0.00000 0.00000 0.00015 0.00015 -2.34608 D14 2.96657 0.00000 0.00000 0.00017 0.00017 2.96674 D15 -1.92253 0.00000 0.00000 -0.00030 -0.00030 -1.92283 D16 2.17123 0.00000 0.00000 -0.00024 -0.00024 2.17100 D17 -0.60442 0.00000 0.00000 0.00021 0.00021 -0.60422 D18 2.95117 0.00000 0.00000 0.00005 0.00005 2.95122 D19 1.04295 0.00000 0.00000 0.00018 0.00018 1.04313 D20 0.98316 0.00000 0.00000 0.00048 0.00048 0.98364 D21 2.71637 0.00000 0.00000 0.00014 0.00014 2.71651 D22 -0.01122 0.00000 0.00000 -0.00002 -0.00002 -0.01124 D23 -1.91944 0.00000 0.00000 0.00011 0.00011 -1.91933 D24 -1.97923 0.00000 0.00000 0.00041 0.00041 -1.97881 D25 -1.28403 0.00000 0.00000 0.00024 0.00024 -1.28379 D26 2.27157 0.00000 0.00000 0.00008 0.00008 2.27164 D27 0.36334 0.00000 0.00000 0.00021 0.00021 0.36355 D28 0.30356 0.00000 0.00000 0.00051 0.00051 0.30407 D29 -1.40596 0.00000 0.00000 0.00031 0.00031 -1.40565 D30 2.14963 0.00000 0.00000 0.00015 0.00015 2.14979 D31 0.24141 0.00000 0.00000 0.00028 0.00028 0.24169 D32 0.18162 0.00000 0.00000 0.00059 0.00059 0.18221 D33 -2.30881 0.00000 0.00000 0.00000 0.00000 -2.30882 D34 -2.87296 0.00000 0.00000 0.00000 0.00000 -2.87296 D35 2.44635 0.00000 0.00000 0.00005 0.00005 2.44640 D36 -3.09357 0.00000 0.00000 -0.00045 -0.00045 -3.09402 D37 1.32278 0.00000 0.00000 -0.00040 -0.00040 1.32238 D38 2.00316 0.00000 0.00000 0.00000 0.00000 2.00316 D39 1.43901 0.00000 0.00000 0.00000 0.00000 1.43902 D40 0.47514 0.00000 0.00000 0.00006 0.00006 0.47520 D41 1.21841 0.00000 0.00000 -0.00045 -0.00045 1.21795 D42 -0.64843 0.00000 0.00000 -0.00040 -0.00040 -0.64883 D43 -3.11325 0.00000 0.00000 0.00038 0.00038 -3.11287 D44 2.60579 0.00000 0.00000 0.00039 0.00039 2.60617 D45 1.64191 0.00000 0.00000 0.00044 0.00044 1.64235 D46 2.38518 0.00000 0.00000 -0.00007 -0.00007 2.38511 D47 0.51834 0.00000 0.00000 -0.00002 -0.00002 0.51833 D48 -2.48094 0.00000 0.00000 0.00007 0.00007 -2.48087 D49 1.64264 0.00000 0.00000 -0.00002 -0.00002 1.64262 D50 2.49903 0.00000 0.00000 0.00039 0.00039 2.49942 D51 -1.07529 0.00001 0.00000 -0.00023 -0.00023 -1.07552 D52 3.08214 0.00000 0.00000 -0.00027 -0.00027 3.08187 D53 -0.60920 0.00000 0.00000 0.00005 0.00005 -0.60915 D54 -1.07555 0.00000 0.00000 0.00008 0.00008 -1.07547 D55 2.59794 0.00000 0.00000 -0.00003 -0.00003 2.59791 D56 -2.81033 0.00000 0.00000 0.00002 0.00002 -2.81031 D57 3.05968 0.00000 0.00000 -0.00040 -0.00040 3.05928 D58 -1.66456 0.00000 0.00000 -0.00010 -0.00010 -1.66466 D59 2.61259 0.00000 0.00000 -0.00008 -0.00008 2.61251 D60 -2.05045 0.00000 0.00000 0.00030 0.00030 -2.05015 D61 1.30847 0.00000 0.00000 0.00002 0.00002 1.30849 D62 -2.22687 0.00001 0.00000 0.00025 0.00025 -2.22662 D63 -0.54861 0.00000 0.00000 0.00031 0.00031 -0.54830 D64 -0.83360 0.00000 0.00000 -0.00013 -0.00013 -0.83374 D65 -0.90428 0.00000 0.00000 -0.00055 -0.00055 -0.90482 D66 -1.09241 0.00000 0.00000 -0.00002 -0.00002 -1.09243 D67 -0.58675 0.00000 0.00000 0.00001 0.00001 -0.58674 D68 -1.69929 0.00000 0.00000 -0.00002 -0.00002 -1.69931 D69 -2.18913 0.00000 0.00000 -0.00002 -0.00002 -2.18915 D70 3.08137 0.00000 0.00000 -0.00026 -0.00026 3.08111 D71 -0.72866 0.00000 0.00000 -0.00041 -0.00041 -0.72908 D72 0.40624 0.00000 0.00000 0.00034 0.00034 0.40658 D73 0.35771 0.00000 0.00000 0.00078 0.00078 0.35849 D74 -1.39449 0.00000 0.00000 0.00040 0.00040 -1.39408 D75 2.19195 0.00000 0.00000 0.00035 0.00035 2.19230 D76 0.40637 0.00000 0.00000 0.00019 0.00019 0.40656 D77 0.35785 0.00000 0.00000 0.00062 0.00062 0.35847 D78 -1.39435 0.00000 0.00000 0.00025 0.00025 -1.39411 D79 2.19208 0.00000 0.00000 0.00020 0.00020 2.19228 D80 -0.00042 0.00000 0.00000 0.00049 0.00049 0.00007 D81 -0.04894 0.00000 0.00000 0.00092 0.00092 -0.04803 D82 -1.80114 0.00000 0.00000 0.00054 0.00054 -1.80060 D83 1.78529 0.00000 0.00000 0.00050 0.00050 1.78579 D84 -0.45667 0.00000 0.00000 0.00039 0.00039 -0.45628 D85 -0.50520 0.00000 0.00000 0.00082 0.00082 -0.50438 D86 -2.25740 0.00000 0.00000 0.00045 0.00045 -2.25695 D87 1.32904 0.00000 0.00000 0.00040 0.00040 1.32943 D88 -1.78596 0.00000 0.00000 0.00035 0.00035 -1.78561 D89 -1.83449 0.00000 0.00000 0.00079 0.00079 -1.83370 D90 2.69650 0.00000 0.00000 0.00041 0.00041 2.69691 D91 -0.00025 0.00000 0.00000 0.00036 0.00036 0.00011 D92 1.80030 0.00000 0.00000 0.00048 0.00048 1.80078 D93 1.75177 0.00000 0.00000 0.00091 0.00091 1.75269 D94 -0.00043 0.00000 0.00000 0.00054 0.00054 0.00011 D95 -2.69718 0.00000 0.00000 0.00049 0.00049 -2.69669 D96 -0.61239 0.00000 0.00000 0.00037 0.00037 -0.61202 D97 -0.85050 0.00000 0.00000 -0.00015 -0.00015 -0.85065 D98 1.48415 0.00000 0.00000 -0.00009 -0.00009 1.48406 D99 -2.08227 0.00000 0.00000 -0.00004 -0.00004 -2.08231 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.892321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.7113 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7648 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,11) 3.0468 -DE/DX = 0.0 ! ! R9 R(3,13) 3.3336 -DE/DX = 0.0 ! ! R10 R(3,15) 2.7652 -DE/DX = 0.0 ! ! R11 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R13 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R14 R(5,12) 2.3909 -DE/DX = 0.0 ! ! R15 R(5,13) 2.4022 -DE/DX = 0.0 ! ! R16 R(6,11) 2.3688 -DE/DX = 0.0 ! ! R17 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R19 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R20 R(8,15) 2.4021 -DE/DX = 0.0 ! ! R21 R(8,16) 2.3909 -DE/DX = 0.0 ! ! R22 R(9,11) 2.9173 -DE/DX = 0.0 ! ! R23 R(9,14) 2.3688 -DE/DX = 0.0 ! ! R24 R(10,14) 2.5766 -DE/DX = 0.0 ! ! R25 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R27 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R28 R(14,15) 1.0997 -DE/DX = 0.0 ! ! R29 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3925 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6448 -DE/DX = 0.0 ! ! A3 A(2,1,11) 122.9322 -DE/DX = 0.0 ! ! A4 A(2,1,13) 99.8375 -DE/DX = 0.0 ! ! A5 A(3,1,5) 121.1839 -DE/DX = 0.0 ! ! A6 A(1,3,4) 118.389 -DE/DX = 0.0 ! ! A7 A(1,3,8) 121.1934 -DE/DX = 0.0 ! ! A8 A(1,3,15) 101.3242 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.6392 -DE/DX = 0.0 ! ! A10 A(4,3,11) 134.3955 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.7228 -DE/DX = 0.0 ! ! A12 A(4,3,15) 99.8478 -DE/DX = 0.0 ! ! A13 A(8,3,11) 70.656 -DE/DX = 0.0 ! ! A14 A(8,3,13) 88.5688 -DE/DX = 0.0 ! ! A15 A(11,3,15) 43.1823 -DE/DX = 0.0 ! ! A16 A(13,3,15) 46.9094 -DE/DX = 0.0 ! ! A17 A(1,5,6) 121.2487 -DE/DX = 0.0 ! ! A18 A(1,5,7) 120.0013 -DE/DX = 0.0 ! ! A19 A(1,5,12) 126.5563 -DE/DX = 0.0 ! ! A20 A(6,5,7) 114.7434 -DE/DX = 0.0 ! ! A21 A(6,5,12) 72.7052 -DE/DX = 0.0 ! ! A22 A(6,5,13) 115.4544 -DE/DX = 0.0 ! ! A23 A(7,5,11) 101.6348 -DE/DX = 0.0 ! ! A24 A(7,5,12) 88.3323 -DE/DX = 0.0 ! ! A25 A(7,5,13) 84.7322 -DE/DX = 0.0 ! ! A26 A(12,5,13) 45.6206 -DE/DX = 0.0 ! ! A27 A(3,8,9) 121.2513 -DE/DX = 0.0 ! ! A28 A(3,8,10) 119.9883 -DE/DX = 0.0 ! ! A29 A(3,8,14) 99.3377 -DE/DX = 0.0 ! ! A30 A(3,8,16) 126.5594 -DE/DX = 0.0 ! ! A31 A(9,8,10) 114.7457 -DE/DX = 0.0 ! ! A32 A(9,8,15) 115.4576 -DE/DX = 0.0 ! ! A33 A(9,8,16) 72.6929 -DE/DX = 0.0 ! ! A34 A(10,8,15) 84.7228 -DE/DX = 0.0 ! ! A35 A(10,8,16) 88.3618 -DE/DX = 0.0 ! ! A36 A(15,8,16) 45.6229 -DE/DX = 0.0 ! ! A37 A(8,9,11) 78.153 -DE/DX = 0.0 ! ! A38 A(1,11,6) 49.9634 -DE/DX = 0.0 ! ! A39 A(1,11,9) 58.6365 -DE/DX = 0.0 ! ! A40 A(1,11,12) 120.188 -DE/DX = 0.0 ! ! A41 A(1,11,14) 90.1579 -DE/DX = 0.0 ! ! A42 A(3,11,5) 52.2156 -DE/DX = 0.0 ! ! A43 A(3,11,6) 59.7672 -DE/DX = 0.0 ! ! A44 A(3,11,9) 42.5587 -DE/DX = 0.0 ! ! A45 A(3,11,12) 132.596 -DE/DX = 0.0 ! ! A46 A(3,11,14) 62.8574 -DE/DX = 0.0 ! ! A47 A(5,11,9) 61.6955 -DE/DX = 0.0 ! ! A48 A(5,11,14) 109.9389 -DE/DX = 0.0 ! ! A49 A(6,11,9) 45.238 -DE/DX = 0.0 ! ! A50 A(6,11,12) 73.7509 -DE/DX = 0.0 ! ! A51 A(6,11,13) 117.8627 -DE/DX = 0.0 ! ! A52 A(6,11,14) 98.6313 -DE/DX = 0.0 ! ! A53 A(9,11,12) 97.583 -DE/DX = 0.0 ! ! A54 A(9,11,13) 137.6085 -DE/DX = 0.0 ! ! A55 A(12,11,13) 115.2779 -DE/DX = 0.0 ! ! A56 A(12,11,14) 119.9921 -DE/DX = 0.0 ! ! A57 A(13,11,14) 120.0118 -DE/DX = 0.0 ! ! A58 A(3,13,5) 46.5164 -DE/DX = 0.0 ! ! A59 A(8,14,11) 109.9482 -DE/DX = 0.0 ! ! A60 A(9,14,10) 43.7469 -DE/DX = 0.0 ! ! A61 A(9,14,15) 117.8553 -DE/DX = 0.0 ! ! A62 A(9,14,16) 73.7355 -DE/DX = 0.0 ! ! A63 A(10,14,11) 134.5296 -DE/DX = 0.0 ! ! A64 A(10,14,15) 76.1538 -DE/DX = 0.0 ! ! A65 A(10,14,16) 79.06 -DE/DX = 0.0 ! ! A66 A(11,14,15) 120.005 -DE/DX = 0.0 ! ! A67 A(11,14,16) 119.9924 -DE/DX = 0.0 ! ! A68 A(15,14,16) 115.2803 -DE/DX = 0.0 ! ! A69 A(3,15,14) 75.6786 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0043 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.8529 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) -107.8442 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 169.859 -DE/DX = 0.0 ! ! D5 D(5,1,3,8) 0.0018 -DE/DX = 0.0 ! ! D6 D(5,1,3,15) 62.0105 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -155.6627 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) 0.6387 -DE/DX = 0.0 ! ! D9 D(2,1,5,12) 113.362 -DE/DX = 0.0 ! ! D10 D(3,1,5,6) 34.6077 -DE/DX = 0.0 ! ! D11 D(3,1,5,7) -169.0909 -DE/DX = 0.0 ! ! D12 D(3,1,5,12) -56.3676 -DE/DX = 0.0 ! ! D13 D(2,1,11,6) -134.4287 -DE/DX = 0.0 ! ! D14 D(2,1,11,9) 169.972 -DE/DX = 0.0 ! ! D15 D(2,1,11,12) -110.1527 -DE/DX = 0.0 ! ! D16 D(2,1,11,14) 124.4026 -DE/DX = 0.0 ! ! D17 D(1,3,8,9) -34.6309 -DE/DX = 0.0 ! ! D18 D(1,3,8,10) 169.0898 -DE/DX = 0.0 ! ! D19 D(1,3,8,14) 59.7566 -DE/DX = 0.0 ! ! D20 D(1,3,8,16) 56.3311 -DE/DX = 0.0 ! ! D21 D(4,3,8,9) 155.6367 -DE/DX = 0.0 ! ! D22 D(4,3,8,10) -0.6427 -DE/DX = 0.0 ! ! D23 D(4,3,8,14) -109.9758 -DE/DX = 0.0 ! ! D24 D(4,3,8,16) -113.4013 -DE/DX = 0.0 ! ! D25 D(11,3,8,9) -73.5695 -DE/DX = 0.0 ! ! D26 D(11,3,8,10) 130.1512 -DE/DX = 0.0 ! ! D27 D(11,3,8,14) 20.818 -DE/DX = 0.0 ! ! D28 D(11,3,8,16) 17.3925 -DE/DX = 0.0 ! ! D29 D(13,3,8,9) -80.5557 -DE/DX = 0.0 ! ! D30 D(13,3,8,10) 123.165 -DE/DX = 0.0 ! ! D31 D(13,3,8,14) 13.8318 -DE/DX = 0.0 ! ! D32 D(13,3,8,16) 10.4063 -DE/DX = 0.0 ! ! D33 D(4,3,11,5) -132.2853 -DE/DX = 0.0 ! ! D34 D(4,3,11,6) -164.6086 -DE/DX = 0.0 ! ! D35 D(4,3,11,9) 140.1656 -DE/DX = 0.0 ! ! D36 D(4,3,11,12) -177.2485 -DE/DX = 0.0 ! ! D37 D(4,3,11,14) 75.7897 -DE/DX = 0.0 ! ! D38 D(8,3,11,5) 114.7727 -DE/DX = 0.0 ! ! D39 D(8,3,11,6) 82.4493 -DE/DX = 0.0 ! ! D40 D(8,3,11,9) 27.2235 -DE/DX = 0.0 ! ! D41 D(8,3,11,12) 69.8095 -DE/DX = 0.0 ! ! D42 D(8,3,11,14) -37.1524 -DE/DX = 0.0 ! ! D43 D(15,3,11,5) -178.3761 -DE/DX = 0.0 ! ! D44 D(15,3,11,6) 149.3006 -DE/DX = 0.0 ! ! D45 D(15,3,11,9) 94.0748 -DE/DX = 0.0 ! ! D46 D(15,3,11,12) 136.6607 -DE/DX = 0.0 ! ! D47 D(15,3,11,14) 29.6989 -DE/DX = 0.0 ! ! D48 D(4,3,13,5) -142.1474 -DE/DX = 0.0 ! ! D49 D(8,3,13,5) 94.1162 -DE/DX = 0.0 ! ! D50 D(15,3,13,5) 143.1837 -DE/DX = 0.0 ! ! D51 D(1,3,15,14) -61.6096 -DE/DX = 0.0 ! ! D52 D(4,3,15,14) 176.5935 -DE/DX = 0.0 ! ! D53 D(11,3,15,14) -34.9048 -DE/DX = 0.0 ! ! D54 D(13,3,15,14) -61.6242 -DE/DX = 0.0 ! ! D55 D(7,5,11,3) 148.851 -DE/DX = 0.0 ! ! D56 D(7,5,11,9) -161.0202 -DE/DX = 0.0 ! ! D57 D(7,5,11,14) 175.3065 -DE/DX = 0.0 ! ! D58 D(6,5,13,3) -95.372 -DE/DX = 0.0 ! ! D59 D(7,5,13,3) 149.6903 -DE/DX = 0.0 ! ! D60 D(12,5,13,3) -117.482 -DE/DX = 0.0 ! ! D61 D(3,8,9,11) 74.9697 -DE/DX = 0.0 ! ! D62 D(10,8,9,11) -127.5905 -DE/DX = 0.0 ! ! D63 D(15,8,9,11) -31.433 -DE/DX = 0.0 ! ! D64 D(16,8,9,11) -47.7619 -DE/DX = 0.0 ! ! D65 D(3,8,14,11) -51.8112 -DE/DX = 0.0 ! ! D66 D(8,9,11,1) -62.5907 -DE/DX = 0.0 ! ! D67 D(8,9,11,3) -33.6186 -DE/DX = 0.0 ! ! D68 D(8,9,11,5) -97.3621 -DE/DX = 0.0 ! ! D69 D(8,9,11,6) -125.4278 -DE/DX = 0.0 ! ! D70 D(8,9,11,12) 176.5497 -DE/DX = 0.0 ! ! D71 D(8,9,11,13) -41.7494 -DE/DX = 0.0 ! ! D72 D(1,11,14,8) 23.2757 -DE/DX = 0.0 ! ! D73 D(1,11,14,10) 20.4954 -DE/DX = 0.0 ! ! D74 D(1,11,14,15) -79.8982 -DE/DX = 0.0 ! ! D75 D(1,11,14,16) 125.5892 -DE/DX = 0.0 ! ! D76 D(3,11,14,8) 23.2834 -DE/DX = 0.0 ! ! D77 D(3,11,14,10) 20.5031 -DE/DX = 0.0 ! ! D78 D(3,11,14,15) -79.8905 -DE/DX = 0.0 ! ! D79 D(3,11,14,16) 125.5969 -DE/DX = 0.0 ! ! D80 D(5,11,14,8) -0.024 -DE/DX = 0.0 ! ! D81 D(5,11,14,10) -2.8042 -DE/DX = 0.0 ! ! D82 D(5,11,14,15) -103.1979 -DE/DX = 0.0 ! ! D83 D(5,11,14,16) 102.2896 -DE/DX = 0.0 ! ! D84 D(6,11,14,8) -26.1654 -DE/DX = 0.0 ! ! D85 D(6,11,14,10) -28.9456 -DE/DX = 0.0 ! ! D86 D(6,11,14,15) -129.3393 -DE/DX = 0.0 ! ! D87 D(6,11,14,16) 76.1482 -DE/DX = 0.0 ! ! D88 D(12,11,14,8) -102.328 -DE/DX = 0.0 ! ! D89 D(12,11,14,10) -105.1083 -DE/DX = 0.0 ! ! D90 D(12,11,14,15) 154.4981 -DE/DX = 0.0 ! ! D91 D(12,11,14,16) -0.0145 -DE/DX = 0.0 ! ! D92 D(13,11,14,8) 103.1494 -DE/DX = 0.0 ! ! D93 D(13,11,14,10) 100.3692 -DE/DX = 0.0 ! ! D94 D(13,11,14,15) -0.0245 -DE/DX = 0.0 ! ! D95 D(13,11,14,16) -154.5371 -DE/DX = 0.0 ! ! D96 D(9,14,15,3) -35.0872 -DE/DX = 0.0 ! ! D97 D(10,14,15,3) -48.73 -DE/DX = 0.0 ! ! D98 D(11,14,15,3) 85.0355 -DE/DX = 0.0 ! ! D99 D(16,14,15,3) -119.3053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330241 1.918598 0.329445 2 1 0 -0.770753 1.889194 0.361191 3 6 0 0.965919 3.156431 0.458266 4 1 0 0.341526 4.055160 0.586678 5 6 0 1.033828 0.787871 -0.039244 6 1 0 2.075617 0.633827 0.281089 7 1 0 0.494910 -0.131017 -0.308936 8 6 0 2.320435 3.293479 0.221500 9 1 0 3.028585 2.489616 0.474475 10 1 0 2.767247 4.295004 0.151714 11 6 0 1.753335 1.430830 -1.926175 12 1 0 2.351517 0.511732 -2.015005 13 1 0 0.740253 1.374539 -2.350110 14 6 0 2.382681 2.655604 -1.798547 15 1 0 1.870254 3.573478 -2.121379 16 1 0 3.481449 2.710655 -1.785624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101844 0.000000 3 C 1.397466 2.152055 0.000000 4 H 2.152021 2.445284 1.101848 0.000000 5 C 1.381850 2.151691 2.421198 3.397975 0.000000 6 H 2.167789 3.111942 2.761585 3.847852 1.100757 7 H 2.153036 2.476333 3.408484 4.283658 1.098873 8 C 2.421326 3.398083 1.381866 2.151649 2.828677 9 H 2.761911 3.848156 2.167832 3.111880 2.671871 10 H 3.408503 4.283601 2.152929 2.476053 3.916782 11 C 2.711260 3.437027 3.046847 3.898043 2.119338 12 H 3.400187 4.158398 3.877033 4.833704 2.390855 13 H 2.764801 3.146293 3.333623 3.996177 2.402180 14 C 3.046972 3.898204 2.711318 3.437203 2.898789 15 H 3.334187 3.996859 2.765197 3.146839 3.576940 16 H 3.876981 4.833718 3.400242 4.158680 3.569003 6 7 8 9 10 6 H 0.000000 7 H 1.852498 0.000000 8 C 2.671560 3.916768 0.000000 9 H 2.095113 3.728399 1.100758 0.000000 10 H 3.728177 4.996536 1.098892 1.852539 0.000000 11 C 2.368775 2.576521 2.898891 2.917261 3.680915 12 H 2.315832 2.602074 3.569459 3.250839 4.379572 13 H 3.042213 2.548193 3.576658 3.802386 4.347062 14 C 2.916635 3.680745 2.119281 2.368835 2.576634 15 H 3.802049 4.347390 2.402113 3.042194 2.547969 16 H 3.249751 4.378941 2.390854 2.315598 2.602600 11 12 13 14 15 11 C 0.000000 12 H 1.100206 0.000000 13 H 1.099647 1.858199 0.000000 14 C 1.382909 2.154998 2.154743 0.000000 15 H 2.154696 3.101164 2.482852 1.099678 0.000000 16 H 2.155014 2.482866 3.101290 1.100222 1.858263 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 -1.255072 -0.698781 -0.286603 2 1 0 -1.842951 -1.222735 -1.057272 3 6 0 -1.255034 0.698686 -0.286664 4 1 0 -1.842965 1.222549 -1.057361 5 6 0 -0.383760 -1.414273 0.512393 6 1 0 -0.089316 -1.047269 1.507519 7 1 0 -0.272225 -2.498208 0.370388 8 6 0 -0.383736 1.414404 0.512173 9 1 0 -0.089500 1.047844 1.507525 10 1 0 -0.272429 2.498328 0.369749 11 6 0 1.455960 -0.691496 -0.252209 12 1 0 2.000796 -1.241674 0.529400 13 1 0 1.300412 -1.241301 -1.191753 14 6 0 1.456051 0.691414 -0.251908 15 1 0 1.300963 1.241550 -1.191371 16 1 0 2.000769 1.241192 0.530086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761561 3.8584009 2.4540781 ********************************************************************** 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) Virtual (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 -- -1.36475 -1.17079 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165109 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878538 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165133 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890069 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897613 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169128 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890062 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897625 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212157 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895373 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891994 0.000000 0.000000 0.000000 14 C 0.000000 4.212137 0.000000 0.000000 15 H 0.000000 0.000000 0.891996 0.000000 16 H 0.000000 0.000000 0.000000 0.895375 Mulliken atomic charges: 1 1 C -0.165109 2 H 0.121462 3 C -0.165133 4 H 0.121444 5 C -0.169133 6 H 0.109931 7 H 0.102387 8 C -0.169128 9 H 0.109938 10 H 0.102375 11 C -0.212157 12 H 0.104627 13 H 0.108006 14 C -0.212137 15 H 0.108004 16 H 0.104625 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043648 3 C -0.043690 5 C 0.043184 8 C 0.043186 11 C 0.000476 14 C 0.000491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1265 Tot= 0.5605 N-N= 1.421988471124D+02 E-N=-2.403654183436D+02 KE=-2.140084365662D+01 1|1|UNPC-CHWS-122|FTS|RAM1|ZDO|C6H10|MC1210|07-Feb-2013|0||# opt=(calc fc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C, 0.3302412958,1.9185977956,0.3294445335|H,-0.7707526678,1.8891942817,0. 3611906469|C,0.9659192922,3.156430979,0.4582656937|H,0.3415262007,4.05 51595471,0.5866776054|C,1.0338282939,0.7878713863,-0.039244001|H,2.075 6165583,0.6338272609,0.2810894404|H,0.4949098092,-0.1310168822,-0.3089 356842|C,2.3204352411,3.2934786671,0.221500415|H,3.0285845679,2.489615 6052,0.4744754948|H,2.7672465442,4.2950042111,0.1517141393|C,1.7533349 221,1.4308298963,-1.9261747391|H,2.3515174742,0.5117318945,-2.01500466 55|H,0.7402533405,1.3745389233,-2.3501101925|C,2.3826806991,2.65560448 79,-1.7985474201|H,1.8702542387,3.5734777296,-2.1213790873|H,3.4814486 399,2.7106549565,-1.7856241792||Version=EM64W-G09RevC.01|State=1-A|HF= 0.1116547|RMSD=4.697e-009|RMSF=1.065e-005|Dipole=0.1466982,-0.0593605, -0.1535726|PG=C01 [X(C6H10)]||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 15:10:40 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\butadiene\transitionstate\redo\transitionstate_opt.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3302412958,1.9185977956,0.3294445335 H,0,-0.7707526678,1.8891942817,0.3611906469 C,0,0.9659192922,3.156430979,0.4582656937 H,0,0.3415262007,4.0551595471,0.5866776054 C,0,1.0338282939,0.7878713863,-0.039244001 H,0,2.0756165583,0.6338272609,0.2810894404 H,0,0.4949098092,-0.1310168822,-0.3089356842 C,0,2.3204352411,3.2934786671,0.221500415 H,0,3.0285845679,2.4896156052,0.4744754948 H,0,2.7672465442,4.2950042111,0.1517141393 C,0,1.7533349221,1.4308298963,-1.9261747391 H,0,2.3515174742,0.5117318945,-2.0150046655 H,0,0.7402533405,1.3745389233,-2.3501101925 C,0,2.3826806991,2.6556044879,-1.7985474201 H,0,1.8702542387,3.5734777296,-2.1213790873 H,0,3.4814486399,2.7106549565,-1.7856241792 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.7113 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.7648 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,11) 3.0468 calculate D2E/DX2 analytically ! ! R9 R(3,13) 3.3336 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.7652 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R14 R(5,12) 2.3909 calculate D2E/DX2 analytically ! ! R15 R(5,13) 2.4022 calculate D2E/DX2 analytically ! ! R16 R(6,11) 2.3688 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(8,14) 2.1193 calculate D2E/DX2 analytically ! ! R20 R(8,15) 2.4021 calculate D2E/DX2 analytically ! ! R21 R(8,16) 2.3909 calculate D2E/DX2 analytically ! ! R22 R(9,11) 2.9173 calculate D2E/DX2 analytically ! ! R23 R(9,14) 2.3688 calculate D2E/DX2 analytically ! ! R24 R(10,14) 2.5766 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R27 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.0997 calculate D2E/DX2 analytically ! ! R29 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3925 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6448 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 122.9322 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 99.8375 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 121.1839 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 118.389 calculate D2E/DX2 analytically ! ! A7 A(1,3,8) 121.1934 calculate D2E/DX2 analytically ! ! A8 A(1,3,15) 101.3242 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 119.6392 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 134.3955 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.7228 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 99.8478 calculate D2E/DX2 analytically ! ! A13 A(8,3,11) 70.656 calculate D2E/DX2 analytically ! ! A14 A(8,3,13) 88.5688 calculate D2E/DX2 analytically ! ! A15 A(11,3,15) 43.1823 calculate D2E/DX2 analytically ! ! A16 A(13,3,15) 46.9094 calculate D2E/DX2 analytically ! ! A17 A(1,5,6) 121.2487 calculate D2E/DX2 analytically ! ! A18 A(1,5,7) 120.0013 calculate D2E/DX2 analytically ! ! A19 A(1,5,12) 126.5563 calculate D2E/DX2 analytically ! ! A20 A(6,5,7) 114.7434 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 72.7052 calculate D2E/DX2 analytically ! ! A22 A(6,5,13) 115.4544 calculate D2E/DX2 analytically ! ! A23 A(7,5,11) 101.6348 calculate D2E/DX2 analytically ! ! A24 A(7,5,12) 88.3323 calculate D2E/DX2 analytically ! ! A25 A(7,5,13) 84.7322 calculate D2E/DX2 analytically ! ! A26 A(12,5,13) 45.6206 calculate D2E/DX2 analytically ! ! A27 A(3,8,9) 121.2513 calculate D2E/DX2 analytically ! ! A28 A(3,8,10) 119.9883 calculate D2E/DX2 analytically ! ! A29 A(3,8,14) 99.3377 calculate D2E/DX2 analytically ! ! A30 A(3,8,16) 126.5594 calculate D2E/DX2 analytically ! ! A31 A(9,8,10) 114.7457 calculate D2E/DX2 analytically ! ! A32 A(9,8,15) 115.4576 calculate D2E/DX2 analytically ! ! A33 A(9,8,16) 72.6929 calculate D2E/DX2 analytically ! ! A34 A(10,8,15) 84.7228 calculate D2E/DX2 analytically ! ! A35 A(10,8,16) 88.3618 calculate D2E/DX2 analytically ! ! A36 A(15,8,16) 45.6229 calculate D2E/DX2 analytically ! ! A37 A(8,9,11) 78.153 calculate D2E/DX2 analytically ! ! A38 A(1,11,6) 49.9634 calculate D2E/DX2 analytically ! ! A39 A(1,11,9) 58.6365 calculate D2E/DX2 analytically ! ! A40 A(1,11,12) 120.188 calculate D2E/DX2 analytically ! ! A41 A(1,11,14) 90.1579 calculate D2E/DX2 analytically ! ! A42 A(3,11,5) 52.2156 calculate D2E/DX2 analytically ! ! A43 A(3,11,6) 59.7672 calculate D2E/DX2 analytically ! ! A44 A(3,11,9) 42.5587 calculate D2E/DX2 analytically ! ! A45 A(3,11,12) 132.596 calculate D2E/DX2 analytically ! ! A46 A(3,11,14) 62.8574 calculate D2E/DX2 analytically ! ! A47 A(5,11,9) 61.6955 calculate D2E/DX2 analytically ! ! A48 A(5,11,14) 109.9389 calculate D2E/DX2 analytically ! ! A49 A(6,11,9) 45.238 calculate D2E/DX2 analytically ! ! A50 A(6,11,12) 73.7509 calculate D2E/DX2 analytically ! ! A51 A(6,11,13) 117.8627 calculate D2E/DX2 analytically ! ! A52 A(6,11,14) 98.6313 calculate D2E/DX2 analytically ! ! A53 A(9,11,12) 97.583 calculate D2E/DX2 analytically ! ! A54 A(9,11,13) 137.6085 calculate D2E/DX2 analytically ! ! A55 A(12,11,13) 115.2779 calculate D2E/DX2 analytically ! ! A56 A(12,11,14) 119.9921 calculate D2E/DX2 analytically ! ! A57 A(13,11,14) 120.0118 calculate D2E/DX2 analytically ! ! A58 A(3,13,5) 46.5164 calculate D2E/DX2 analytically ! ! A59 A(8,14,11) 109.9482 calculate D2E/DX2 analytically ! ! A60 A(9,14,10) 43.7469 calculate D2E/DX2 analytically ! ! A61 A(9,14,15) 117.8553 calculate D2E/DX2 analytically ! ! A62 A(9,14,16) 73.7355 calculate D2E/DX2 analytically ! ! A63 A(10,14,11) 134.5296 calculate D2E/DX2 analytically ! ! A64 A(10,14,15) 76.1538 calculate D2E/DX2 analytically ! ! A65 A(10,14,16) 79.06 calculate D2E/DX2 analytically ! ! A66 A(11,14,15) 120.005 calculate D2E/DX2 analytically ! ! A67 A(11,14,16) 119.9924 calculate D2E/DX2 analytically ! ! A68 A(15,14,16) 115.2803 calculate D2E/DX2 analytically ! ! A69 A(3,15,14) 75.6786 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0043 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -169.8529 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) -107.8442 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 169.859 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,8) 0.0018 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,15) 62.0105 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -155.6627 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) 0.6387 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,12) 113.362 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,6) 34.6077 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,7) -169.0909 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,12) -56.3676 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,6) -134.4287 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,9) 169.972 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,12) -110.1527 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,14) 124.4026 calculate D2E/DX2 analytically ! ! D17 D(1,3,8,9) -34.6309 calculate D2E/DX2 analytically ! ! D18 D(1,3,8,10) 169.0898 calculate D2E/DX2 analytically ! ! D19 D(1,3,8,14) 59.7566 calculate D2E/DX2 analytically ! ! D20 D(1,3,8,16) 56.3311 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,9) 155.6367 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,10) -0.6427 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,14) -109.9758 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,16) -113.4013 calculate D2E/DX2 analytically ! ! D25 D(11,3,8,9) -73.5695 calculate D2E/DX2 analytically ! ! D26 D(11,3,8,10) 130.1512 calculate D2E/DX2 analytically ! ! D27 D(11,3,8,14) 20.818 calculate D2E/DX2 analytically ! ! D28 D(11,3,8,16) 17.3925 calculate D2E/DX2 analytically ! ! D29 D(13,3,8,9) -80.5557 calculate D2E/DX2 analytically ! ! D30 D(13,3,8,10) 123.165 calculate D2E/DX2 analytically ! ! D31 D(13,3,8,14) 13.8318 calculate D2E/DX2 analytically ! ! D32 D(13,3,8,16) 10.4063 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,5) -132.2853 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,6) -164.6086 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,9) 140.1656 calculate D2E/DX2 analytically ! ! D36 D(4,3,11,12) -177.2485 calculate D2E/DX2 analytically ! ! D37 D(4,3,11,14) 75.7897 calculate D2E/DX2 analytically ! ! D38 D(8,3,11,5) 114.7727 calculate D2E/DX2 analytically ! ! D39 D(8,3,11,6) 82.4493 calculate D2E/DX2 analytically ! ! D40 D(8,3,11,9) 27.2235 calculate D2E/DX2 analytically ! ! D41 D(8,3,11,12) 69.8095 calculate D2E/DX2 analytically ! ! D42 D(8,3,11,14) -37.1524 calculate D2E/DX2 analytically ! ! D43 D(15,3,11,5) -178.3761 calculate D2E/DX2 analytically ! ! D44 D(15,3,11,6) 149.3006 calculate D2E/DX2 analytically ! ! D45 D(15,3,11,9) 94.0748 calculate D2E/DX2 analytically ! ! D46 D(15,3,11,12) 136.6607 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,14) 29.6989 calculate D2E/DX2 analytically ! ! D48 D(4,3,13,5) -142.1474 calculate D2E/DX2 analytically ! ! D49 D(8,3,13,5) 94.1162 calculate D2E/DX2 analytically ! ! D50 D(15,3,13,5) 143.1837 calculate D2E/DX2 analytically ! ! D51 D(1,3,15,14) -61.6096 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,14) 176.5935 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,14) -34.9048 calculate D2E/DX2 analytically ! ! D54 D(13,3,15,14) -61.6242 calculate D2E/DX2 analytically ! ! D55 D(7,5,11,3) 148.851 calculate D2E/DX2 analytically ! ! D56 D(7,5,11,9) -161.0202 calculate D2E/DX2 analytically ! ! D57 D(7,5,11,14) 175.3065 calculate D2E/DX2 analytically ! ! D58 D(6,5,13,3) -95.372 calculate D2E/DX2 analytically ! ! D59 D(7,5,13,3) 149.6903 calculate D2E/DX2 analytically ! ! D60 D(12,5,13,3) -117.482 calculate D2E/DX2 analytically ! ! D61 D(3,8,9,11) 74.9697 calculate D2E/DX2 analytically ! ! D62 D(10,8,9,11) -127.5905 calculate D2E/DX2 analytically ! ! D63 D(15,8,9,11) -31.433 calculate D2E/DX2 analytically ! ! D64 D(16,8,9,11) -47.7619 calculate D2E/DX2 analytically ! ! D65 D(3,8,14,11) -51.8112 calculate D2E/DX2 analytically ! ! D66 D(8,9,11,1) -62.5907 calculate D2E/DX2 analytically ! ! D67 D(8,9,11,3) -33.6186 calculate D2E/DX2 analytically ! ! D68 D(8,9,11,5) -97.3621 calculate D2E/DX2 analytically ! ! D69 D(8,9,11,6) -125.4278 calculate D2E/DX2 analytically ! ! D70 D(8,9,11,12) 176.5497 calculate D2E/DX2 analytically ! ! D71 D(8,9,11,13) -41.7494 calculate D2E/DX2 analytically ! ! D72 D(1,11,14,8) 23.2757 calculate D2E/DX2 analytically ! ! D73 D(1,11,14,10) 20.4954 calculate D2E/DX2 analytically ! ! D74 D(1,11,14,15) -79.8982 calculate D2E/DX2 analytically ! ! D75 D(1,11,14,16) 125.5892 calculate D2E/DX2 analytically ! ! D76 D(3,11,14,8) 23.2834 calculate D2E/DX2 analytically ! ! D77 D(3,11,14,10) 20.5031 calculate D2E/DX2 analytically ! ! D78 D(3,11,14,15) -79.8905 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,16) 125.5969 calculate D2E/DX2 analytically ! ! D80 D(5,11,14,8) -0.024 calculate D2E/DX2 analytically ! ! D81 D(5,11,14,10) -2.8042 calculate D2E/DX2 analytically ! ! D82 D(5,11,14,15) -103.1979 calculate D2E/DX2 analytically ! ! D83 D(5,11,14,16) 102.2896 calculate D2E/DX2 analytically ! ! D84 D(6,11,14,8) -26.1654 calculate D2E/DX2 analytically ! ! D85 D(6,11,14,10) -28.9456 calculate D2E/DX2 analytically ! ! D86 D(6,11,14,15) -129.3393 calculate D2E/DX2 analytically ! ! D87 D(6,11,14,16) 76.1482 calculate D2E/DX2 analytically ! ! D88 D(12,11,14,8) -102.328 calculate D2E/DX2 analytically ! ! D89 D(12,11,14,10) -105.1083 calculate D2E/DX2 analytically ! ! D90 D(12,11,14,15) 154.4981 calculate D2E/DX2 analytically ! ! D91 D(12,11,14,16) -0.0145 calculate D2E/DX2 analytically ! ! D92 D(13,11,14,8) 103.1494 calculate D2E/DX2 analytically ! ! D93 D(13,11,14,10) 100.3692 calculate D2E/DX2 analytically ! ! D94 D(13,11,14,15) -0.0245 calculate D2E/DX2 analytically ! ! D95 D(13,11,14,16) -154.5371 calculate D2E/DX2 analytically ! ! D96 D(9,14,15,3) -35.0872 calculate D2E/DX2 analytically ! ! D97 D(10,14,15,3) -48.73 calculate D2E/DX2 analytically ! ! D98 D(11,14,15,3) 85.0355 calculate D2E/DX2 analytically ! ! D99 D(16,14,15,3) -119.3053 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 0.330241 1.918598 0.329445 2 1 0 -0.770753 1.889194 0.361191 3 6 0 0.965919 3.156431 0.458266 4 1 0 0.341526 4.055160 0.586678 5 6 0 1.033828 0.787871 -0.039244 6 1 0 2.075617 0.633827 0.281089 7 1 0 0.494910 -0.131017 -0.308936 8 6 0 2.320435 3.293479 0.221500 9 1 0 3.028585 2.489616 0.474475 10 1 0 2.767247 4.295004 0.151714 11 6 0 1.753335 1.430830 -1.926175 12 1 0 2.351517 0.511732 -2.015005 13 1 0 0.740253 1.374539 -2.350110 14 6 0 2.382681 2.655604 -1.798547 15 1 0 1.870254 3.573478 -2.121379 16 1 0 3.481449 2.710655 -1.785624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101844 0.000000 3 C 1.397466 2.152055 0.000000 4 H 2.152021 2.445284 1.101848 0.000000 5 C 1.381850 2.151691 2.421198 3.397975 0.000000 6 H 2.167789 3.111942 2.761585 3.847852 1.100757 7 H 2.153036 2.476333 3.408484 4.283658 1.098873 8 C 2.421326 3.398083 1.381866 2.151649 2.828677 9 H 2.761911 3.848156 2.167832 3.111880 2.671871 10 H 3.408503 4.283601 2.152929 2.476053 3.916782 11 C 2.711260 3.437027 3.046847 3.898043 2.119338 12 H 3.400187 4.158398 3.877033 4.833704 2.390855 13 H 2.764801 3.146293 3.333623 3.996177 2.402180 14 C 3.046972 3.898204 2.711318 3.437203 2.898789 15 H 3.334187 3.996859 2.765197 3.146839 3.576940 16 H 3.876981 4.833718 3.400242 4.158680 3.569003 6 7 8 9 10 6 H 0.000000 7 H 1.852498 0.000000 8 C 2.671560 3.916768 0.000000 9 H 2.095113 3.728399 1.100758 0.000000 10 H 3.728177 4.996536 1.098892 1.852539 0.000000 11 C 2.368775 2.576521 2.898891 2.917261 3.680915 12 H 2.315832 2.602074 3.569459 3.250839 4.379572 13 H 3.042213 2.548193 3.576658 3.802386 4.347062 14 C 2.916635 3.680745 2.119281 2.368835 2.576634 15 H 3.802049 4.347390 2.402113 3.042194 2.547969 16 H 3.249751 4.378941 2.390854 2.315598 2.602600 11 12 13 14 15 11 C 0.000000 12 H 1.100206 0.000000 13 H 1.099647 1.858199 0.000000 14 C 1.382909 2.154998 2.154743 0.000000 15 H 2.154696 3.101164 2.482852 1.099678 0.000000 16 H 2.155014 2.482866 3.101290 1.100222 1.858263 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 -1.255072 -0.698781 -0.286603 2 1 0 -1.842951 -1.222735 -1.057272 3 6 0 -1.255034 0.698686 -0.286664 4 1 0 -1.842965 1.222549 -1.057361 5 6 0 -0.383760 -1.414273 0.512393 6 1 0 -0.089316 -1.047269 1.507519 7 1 0 -0.272225 -2.498208 0.370388 8 6 0 -0.383736 1.414404 0.512173 9 1 0 -0.089500 1.047844 1.507525 10 1 0 -0.272429 2.498328 0.369749 11 6 0 1.455960 -0.691496 -0.252209 12 1 0 2.000796 -1.241674 0.529400 13 1 0 1.300412 -1.241301 -1.191753 14 6 0 1.456051 0.691414 -0.251908 15 1 0 1.300963 1.241550 -1.191371 16 1 0 2.000769 1.241192 0.530086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761561 3.8584009 2.4540781 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1988471124 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mc1210\Desktop\module 3\part_2\butadiene\transitionstate\redo\transitionstate_opt.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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654661789 A.U. after 2 cycles Convg = 0.7827D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.44D-09 Max=1.89D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36475 -1.17079 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165109 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878538 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165133 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890069 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897613 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169128 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890062 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897625 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212157 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895373 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891994 0.000000 0.000000 0.000000 14 C 0.000000 4.212137 0.000000 0.000000 15 H 0.000000 0.000000 0.891996 0.000000 16 H 0.000000 0.000000 0.000000 0.895375 Mulliken atomic charges: 1 1 C -0.165109 2 H 0.121462 3 C -0.165133 4 H 0.121444 5 C -0.169133 6 H 0.109931 7 H 0.102387 8 C -0.169128 9 H 0.109938 10 H 0.102375 11 C -0.212157 12 H 0.104627 13 H 0.108006 14 C -0.212137 15 H 0.108004 16 H 0.104625 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043648 3 C -0.043690 5 C 0.043184 8 C 0.043186 11 C 0.000476 14 C 0.000491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168948 2 H 0.101529 3 C -0.168954 4 H 0.101500 5 C -0.032815 6 H 0.044906 7 H 0.067343 8 C -0.032794 9 H 0.044915 10 H 0.067323 11 C -0.129104 12 H 0.064645 13 H 0.052434 14 C -0.129078 15 H 0.052435 16 H 0.064624 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067419 2 H 0.000000 3 C -0.067453 4 H 0.000000 5 C 0.079434 6 H 0.000000 7 H 0.000000 8 C 0.079444 9 H 0.000000 10 H 0.000000 11 C -0.012025 12 H 0.000000 13 H 0.000000 14 C -0.012019 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1265 Tot= 0.5605 N-N= 1.421988471124D+02 E-N=-2.403654183446D+02 KE=-2.140084365637D+01 Exact polarizability: 66.758 0.000 74.366 8.394 -0.001 41.028 Approx polarizability: 55.343 0.000 63.274 7.303 0.000 28.364 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 --- -956.0922 -2.0233 -0.0612 -0.0032 0.0219 2.2630 Low frequencies --- 3.2865 147.3314 246.6505 ****** 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 -- -956.0922 147.3313 246.6505 Red. masses -- 6.2260 1.9528 4.8555 Frc consts -- 3.3532 0.0250 0.1740 IR Inten -- 5.6292 0.2693 0.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 2 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 3 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 4 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.03 0.09 5 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 6 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 7 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 8 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 9 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 10 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 11 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 12 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 13 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.20 -0.27 0.02 14 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 15 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.19 -0.27 -0.02 16 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 4 5 6 A A A Frequencies -- 272.3766 389.4794 422.0756 Red. masses -- 2.8223 2.8252 2.0644 Frc consts -- 0.1234 0.2525 0.2167 IR Inten -- 0.4657 0.0430 2.4980 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 2 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 4 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 5 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 6 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 7 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 8 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 9 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 10 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 12 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 13 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 14 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 15 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 16 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 7 8 9 A A A Frequencies -- 506.0240 629.5868 685.4813 Red. masses -- 3.5557 2.0822 1.0989 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8498 0.5521 1.2968 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 3 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 4 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 6 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 7 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 8 6 0.13 0.00 -0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 9 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 10 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 11 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 13 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 14 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 15 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 16 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.4130 816.7113 876.3729 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3585 0.4922 0.4629 IR Inten -- 20.2630 0.3664 0.3686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 2 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 3 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 4 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 5 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 6 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 7 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 8 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 9 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 10 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 12 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 13 1 -0.01 0.01 -0.02 0.04 0.02 -0.03 -0.09 -0.42 0.26 14 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 15 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 16 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1676 923.2191 938.5154 Red. masses -- 1.2152 1.1521 1.0717 Frc consts -- 0.6010 0.5785 0.5562 IR Inten -- 2.2677 29.2397 0.9513 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 2 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 3 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 4 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 5 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 6 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.03 7 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 8 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 9 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 10 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3576 992.4858 1046.3926 Red. masses -- 1.4585 1.2845 1.0831 Frc consts -- 0.8327 0.7455 0.6987 IR Inten -- 4.6410 2.4804 1.3713 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 2 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 3 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 4 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 5 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 6 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 7 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 8 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 9 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 10 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.02 12 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 13 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.02 15 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 16 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.4997 1100.6212 1101.1072 Red. masses -- 1.5753 1.2073 1.3597 Frc consts -- 1.0997 0.8616 0.9713 IR Inten -- 0.1027 35.2034 0.1135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 -0.04 -0.02 2 1 -0.01 -0.21 0.02 -0.01 -0.04 0.00 0.00 -0.14 0.04 3 6 0.01 -0.06 0.08 0.00 0.01 -0.03 0.02 -0.04 0.02 4 1 0.01 -0.21 -0.02 -0.01 0.05 0.01 0.00 -0.14 -0.04 5 6 -0.04 0.09 0.05 -0.06 -0.02 0.04 0.05 0.06 -0.02 6 1 0.37 -0.22 0.02 0.35 0.06 -0.11 -0.23 -0.18 0.14 7 1 -0.21 0.11 -0.36 0.28 0.04 -0.12 -0.37 0.00 -0.02 8 6 0.04 0.09 -0.05 -0.06 0.01 0.04 -0.06 0.06 0.03 9 1 -0.37 -0.22 -0.02 0.33 -0.04 -0.10 0.26 -0.19 -0.15 10 1 0.21 0.11 0.36 0.25 -0.04 -0.12 0.39 0.00 0.01 11 6 -0.04 -0.01 0.01 -0.05 0.00 0.02 0.08 0.01 -0.02 12 1 0.12 0.04 -0.06 0.32 0.09 -0.16 -0.26 -0.09 0.12 13 1 0.20 0.01 -0.04 0.36 0.11 -0.11 -0.29 -0.04 0.07 14 6 0.04 -0.01 -0.01 -0.04 0.00 0.02 -0.08 0.01 0.03 15 1 -0.20 0.01 0.04 0.34 -0.10 -0.11 0.32 -0.05 -0.08 16 1 -0.12 0.04 0.06 0.30 -0.09 -0.15 0.29 -0.10 -0.14 22 23 24 A A A Frequencies -- 1170.6641 1208.3312 1268.0300 Red. masses -- 1.4780 1.1968 1.1692 Frc consts -- 1.1934 1.0295 1.1077 IR Inten -- 0.0806 0.2400 0.4078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 3 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 4 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 5 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 6 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 7 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 8 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 9 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 10 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 13 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 16 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.6911 1370.8223 1393.0615 Red. masses -- 1.1969 1.2481 1.1026 Frc consts -- 1.2923 1.3818 1.2607 IR Inten -- 0.0221 0.4075 0.7237 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 2 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 3 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 4 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.13 0.03 5 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 6 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 7 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 8 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 9 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 10 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 11 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 12 1 0.08 0.39 0.16 0.02 -0.26 -0.17 0.02 0.16 0.11 13 1 -0.07 0.38 -0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 14 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 15 1 -0.07 -0.38 -0.17 0.11 0.26 0.12 0.07 0.16 0.09 16 1 0.08 -0.39 0.16 0.02 0.26 -0.17 -0.02 0.16 -0.11 28 29 30 A A A Frequencies -- 1395.6167 1484.0603 1540.6283 Red. masses -- 1.1157 1.8388 3.7962 Frc consts -- 1.2803 2.3861 5.3087 IR Inten -- 0.3006 0.9722 3.6778 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 2 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 3 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 4 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.05 5 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 6 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 7 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 8 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 9 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 10 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 12 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 13 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 14 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 15 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 16 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7250 1720.4853 3144.5981 Red. masses -- 6.6526 8.8683 1.0979 Frc consts -- 11.1912 15.4665 6.3963 IR Inten -- 3.8894 0.0619 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 5 6 0.20 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 6 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.16 7 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.08 -0.01 8 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 9 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.16 10 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.08 0.01 11 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 12 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.24 -0.26 0.34 13 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 14 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 15 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 16 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.2357 3150.6829 3174.1526 Red. masses -- 1.0938 1.0914 1.1088 Frc consts -- 6.3913 6.3831 6.5819 IR Inten -- 3.0254 0.7816 7.6020 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 2 1 -0.14 -0.13 -0.18 -0.19 -0.17 -0.24 0.04 0.03 0.05 3 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 4 1 -0.14 0.13 -0.18 0.19 -0.17 0.24 0.03 -0.03 0.04 5 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 6 1 0.16 0.18 0.52 0.14 0.16 0.46 0.00 0.00 -0.01 7 1 -0.04 0.30 0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 8 6 -0.01 0.04 -0.04 0.01 -0.03 0.04 0.00 0.00 0.00 9 1 0.16 -0.18 0.53 -0.14 0.15 -0.45 0.00 0.00 -0.02 10 1 -0.04 -0.31 0.02 0.04 0.27 -0.02 0.01 0.05 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 12 1 -0.03 0.03 -0.04 0.08 -0.08 0.11 -0.28 0.30 -0.40 13 1 0.00 -0.02 -0.03 0.02 0.07 0.12 -0.05 -0.22 -0.33 14 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 15 1 0.00 0.01 -0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 16 1 -0.02 -0.02 -0.03 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5907 3183.4487 3187.1033 Red. masses -- 1.0851 1.0858 1.0505 Frc consts -- 6.4431 6.4834 6.2872 IR Inten -- 12.3731 42.2766 18.2323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 0.33 0.29 0.42 0.35 0.31 0.45 0.05 0.04 0.06 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 0.29 -0.43 0.35 -0.31 0.45 0.05 -0.04 0.06 5 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 1 0.08 0.08 0.26 0.07 0.07 0.22 0.02 0.03 0.06 7 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 8 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 9 1 -0.08 0.08 -0.26 0.07 -0.07 0.22 0.02 -0.03 0.07 10 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 12 1 0.00 -0.01 0.01 0.05 -0.05 0.07 -0.19 0.18 -0.29 13 1 0.00 0.02 0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 15 1 0.00 0.01 -0.02 -0.01 0.02 -0.05 0.09 -0.28 0.49 16 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.20 -0.19 -0.29 40 41 42 A A A Frequencies -- 3195.8752 3197.8849 3198.5171 Red. masses -- 1.0516 1.0549 1.0506 Frc consts -- 6.3283 6.3559 6.3326 IR Inten -- 1.7501 4.6142 40.9765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 5 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.03 -0.01 6 1 -0.07 -0.10 -0.24 -0.08 -0.12 -0.28 0.07 0.10 0.24 7 1 -0.05 0.44 0.06 -0.06 0.58 0.08 0.04 -0.42 -0.06 8 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 9 1 0.07 -0.11 0.25 -0.09 0.13 -0.30 -0.06 0.08 -0.20 10 1 0.05 0.46 -0.07 -0.07 -0.62 0.09 -0.03 -0.33 0.05 11 6 -0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.03 0.00 12 1 0.15 -0.15 0.22 -0.03 0.02 -0.03 0.18 -0.18 0.27 13 1 -0.05 -0.17 -0.30 0.00 0.01 0.02 -0.06 -0.19 -0.34 14 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.17 0.29 0.01 -0.04 0.08 0.06 -0.18 0.33 16 1 -0.14 -0.14 -0.22 -0.06 -0.05 -0.08 -0.18 -0.17 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 -- 412.40330 467.74331 735.40497 X 0.99964 -0.00003 0.02693 Y 0.00003 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18517 0.11778 Rotational constants (GHZ): 4.37616 3.85840 2.45408 1 imaginary frequencies ignored. Zero-point vibrational energy 371823.7 (Joules/Mol) 88.86800 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.98 354.87 391.89 560.37 607.27 (Kelvin) 728.05 905.83 986.25 1049.46 1175.06 1260.90 1318.16 1328.30 1350.31 1416.27 1427.96 1505.52 1566.11 1583.55 1584.25 1684.32 1738.52 1824.41 1947.66 1972.31 2004.30 2007.98 2135.23 2216.62 2431.13 2475.39 4524.37 4531.04 4533.12 4566.89 4567.52 4580.27 4585.53 4598.15 4601.04 4601.95 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207973D-51 -51.681993 -119.002188 Total V=0 0.287494D+14 13.458628 30.989637 Vib (Bot) 0.527758D-64 -64.277565 -148.004564 Vib (Bot) 1 0.137733D+01 0.139038 0.320147 Vib (Bot) 2 0.792537D+00 -0.100980 -0.232515 Vib (Bot) 3 0.708675D+00 -0.149553 -0.344358 Vib (Bot) 4 0.461123D+00 -0.336183 -0.774090 Vib (Bot) 5 0.415353D+00 -0.381582 -0.878626 Vib (Bot) 6 0.323053D+00 -0.490727 -1.129940 Vib (V=0) 0.729552D+01 0.863056 1.987261 Vib (V=0) 1 0.196528D+01 0.293424 0.675633 Vib (V=0) 2 0.143708D+01 0.157480 0.362612 Vib (V=0) 3 0.136731D+01 0.135866 0.312843 Vib (V=0) 4 0.118017D+01 0.071945 0.165661 Vib (V=0) 5 0.115001D+01 0.060703 0.139774 Vib (V=0) 6 0.109528D+01 0.039527 0.091014 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134826D+06 5.129775 11.811742 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007751 -0.000018050 -0.000008805 2 1 0.000000597 -0.000000926 0.000006346 3 6 0.000010220 0.000025785 -0.000000237 4 1 -0.000002227 0.000001300 0.000000844 5 6 -0.000000588 0.000004381 0.000002360 6 1 0.000003826 0.000002768 0.000004486 7 1 -0.000005658 -0.000006811 0.000001325 8 6 -0.000029157 -0.000001002 0.000022926 9 1 -0.000004766 -0.000006141 -0.000007662 10 1 0.000011671 -0.000005573 -0.000006073 11 6 0.000003622 0.000012043 -0.000003548 12 1 0.000003336 -0.000006074 0.000004178 13 1 0.000010020 0.000004316 -0.000001314 14 6 -0.000018233 0.000012752 -0.000025602 15 1 0.000015482 -0.000018629 0.000013484 16 1 -0.000005895 -0.000000138 -0.000002709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029157 RMS 0.000010653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016729 RMS 0.000003014 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 --- -0.04341 0.00080 0.00401 0.00531 0.00604 Eigenvalues --- 0.00719 0.00763 0.00932 0.01123 0.01147 Eigenvalues --- 0.01193 0.01253 0.01349 0.01443 0.01566 Eigenvalues --- 0.01662 0.01702 0.01750 0.02320 0.02629 Eigenvalues --- 0.02849 0.03596 0.03868 0.04280 0.05183 Eigenvalues --- 0.05541 0.06144 0.09538 0.22041 0.23478 Eigenvalues --- 0.24272 0.26025 0.26851 0.28055 0.28994 Eigenvalues --- 0.31471 0.34945 0.35303 0.36480 0.41691 Eigenvalues --- 0.43801 0.49916 Eigenvectors required to have negative eigenvalues: R13 R19 R14 R24 D10 1 0.39433 0.29373 0.19636 0.19629 -0.19373 R15 D95 D7 R21 D90 1 0.16713 -0.16240 -0.16028 0.15586 0.15010 Angle between quadratic step and forces= 76.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015457 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64083 0.00001 0.00000 0.00002 0.00002 2.64085 R3 2.61132 -0.00001 0.00000 0.00002 0.00002 2.61134 R4 5.12354 0.00000 0.00000 0.00012 0.00012 5.12366 R5 5.22472 0.00000 0.00000 0.00049 0.00049 5.22521 R6 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R7 2.61135 -0.00001 0.00000 -0.00001 -0.00001 2.61134 R8 5.75771 0.00000 0.00000 0.00018 0.00018 5.75789 R9 6.29963 0.00000 0.00000 0.00064 0.00064 6.30027 R10 5.22547 0.00000 0.00000 -0.00026 -0.00026 5.22521 R11 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R12 2.07657 0.00001 0.00000 0.00002 0.00002 2.07659 R13 4.00497 0.00000 0.00000 -0.00014 -0.00014 4.00483 R14 4.51806 0.00000 0.00000 -0.00003 -0.00003 4.51803 R15 4.53946 0.00000 0.00000 -0.00006 -0.00006 4.53940 R16 4.47634 0.00000 0.00000 -0.00006 -0.00006 4.47628 R17 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R18 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R19 4.00486 0.00001 0.00000 -0.00003 -0.00003 4.00483 R20 4.53934 0.00000 0.00000 0.00006 0.00006 4.53940 R21 4.51806 0.00001 0.00000 -0.00003 -0.00003 4.51803 R22 5.51282 -0.00001 0.00000 -0.00088 -0.00088 5.51195 R23 4.47645 0.00000 0.00000 -0.00017 -0.00017 4.47628 R24 4.86913 0.00000 0.00000 -0.00022 -0.00022 4.86891 R25 2.07909 0.00001 0.00000 0.00002 0.00002 2.07911 R26 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07801 R27 2.61332 -0.00001 0.00000 0.00001 0.00001 2.61333 R28 2.07809 -0.00002 0.00000 -0.00008 -0.00008 2.07801 R29 2.07912 -0.00001 0.00000 -0.00001 -0.00001 2.07911 A1 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A2 2.08820 0.00000 0.00000 0.00001 0.00001 2.08820 A3 2.14557 0.00000 0.00000 0.00019 0.00019 2.14576 A4 1.74249 0.00000 0.00000 0.00021 0.00021 1.74271 A5 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A6 2.06628 0.00000 0.00000 0.00007 0.00007 2.06635 A7 2.11522 0.00000 0.00000 -0.00016 -0.00016 2.11507 A8 1.76844 0.00000 0.00000 -0.00010 -0.00010 1.76834 A9 2.08810 0.00000 0.00000 0.00010 0.00010 2.08820 A10 2.34564 0.00000 0.00000 0.00017 0.00017 2.34581 A11 2.08956 0.00000 0.00000 0.00023 0.00023 2.08978 A12 1.74267 0.00000 0.00000 0.00004 0.00004 1.74271 A13 1.23318 0.00000 0.00000 -0.00015 -0.00015 1.23303 A14 1.54582 0.00000 0.00000 -0.00017 -0.00017 1.54564 A15 0.75367 0.00000 0.00000 0.00000 0.00000 0.75367 A16 0.81872 0.00000 0.00000 -0.00006 -0.00006 0.81866 A17 2.11619 0.00000 0.00000 -0.00004 -0.00004 2.11615 A18 2.09442 0.00000 0.00000 -0.00004 -0.00004 2.09438 A19 2.20882 0.00000 0.00000 0.00010 0.00010 2.20893 A20 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A21 1.26895 0.00000 0.00000 -0.00009 -0.00009 1.26885 A22 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A23 1.77386 0.00000 0.00000 0.00006 0.00006 1.77392 A24 1.54169 0.00000 0.00000 0.00017 0.00017 1.54186 A25 1.47886 0.00000 0.00000 -0.00005 -0.00005 1.47880 A26 0.79623 0.00000 0.00000 0.00001 0.00001 0.79624 A27 2.11624 0.00000 0.00000 -0.00009 -0.00009 2.11615 A28 2.09419 0.00001 0.00000 0.00019 0.00019 2.09438 A29 1.73377 0.00000 0.00000 0.00002 0.00002 1.73379 A30 2.20888 0.00000 0.00000 0.00005 0.00005 2.20893 A31 2.00269 -0.00001 0.00000 -0.00004 -0.00004 2.00265 A32 2.01511 -0.00001 0.00000 -0.00005 -0.00005 2.01506 A33 1.26873 0.00000 0.00000 0.00012 0.00012 1.26885 A34 1.47869 0.00000 0.00000 0.00011 0.00011 1.47880 A35 1.54220 -0.00001 0.00000 -0.00034 -0.00034 1.54186 A36 0.79627 -0.00001 0.00000 -0.00003 -0.00003 0.79624 A37 1.36403 0.00000 0.00000 0.00029 0.00029 1.36431 A38 0.87203 0.00000 0.00000 -0.00001 -0.00001 0.87201 A39 1.02340 0.00000 0.00000 -0.00003 -0.00003 1.02337 A40 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A41 1.57355 0.00000 0.00000 -0.00007 -0.00007 1.57348 A42 0.91133 0.00000 0.00000 -0.00002 -0.00002 0.91132 A43 1.04313 0.00000 0.00000 -0.00001 -0.00001 1.04312 A44 0.74279 0.00000 0.00000 0.00002 0.00002 0.74281 A45 2.31424 0.00000 0.00000 -0.00014 -0.00014 2.31409 A46 1.09707 0.00000 0.00000 -0.00006 -0.00006 1.09701 A47 1.07679 0.00000 0.00000 -0.00005 -0.00005 1.07674 A48 1.91880 0.00000 0.00000 0.00005 0.00005 1.91884 A49 0.78955 0.00000 0.00000 -0.00007 -0.00007 0.78948 A50 1.28720 0.00000 0.00000 -0.00008 -0.00008 1.28711 A51 2.05709 0.00000 0.00000 0.00002 0.00002 2.05711 A52 1.72144 0.00000 0.00000 0.00017 0.00017 1.72161 A53 1.70314 0.00000 0.00000 -0.00029 -0.00029 1.70285 A54 2.40172 0.00000 0.00000 0.00025 0.00025 2.40197 A55 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A56 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A57 2.09460 0.00000 0.00000 -0.00005 -0.00005 2.09455 A58 0.81186 0.00000 0.00000 -0.00009 -0.00009 0.81178 A59 1.91896 0.00000 0.00000 -0.00012 -0.00012 1.91884 A60 0.76353 0.00000 0.00000 0.00002 0.00002 0.76355 A61 2.05696 0.00000 0.00000 0.00015 0.00015 2.05711 A62 1.28693 0.00000 0.00000 0.00019 0.00019 1.28711 A63 2.34798 0.00000 0.00000 -0.00006 -0.00006 2.34793 A64 1.32914 0.00000 0.00000 0.00024 0.00024 1.32938 A65 1.37986 0.00000 0.00000 -0.00023 -0.00023 1.37962 A66 2.09448 0.00000 0.00000 0.00007 0.00007 2.09455 A67 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A68 2.01202 0.00000 0.00000 -0.00003 -0.00003 2.01199 A69 1.32084 0.00000 0.00000 0.00013 0.00013 1.32097 D1 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D2 -2.96449 0.00000 0.00000 -0.00017 -0.00017 -2.96467 D3 -1.88224 0.00000 0.00000 -0.00008 -0.00008 -1.88232 D4 2.96460 0.00000 0.00000 0.00007 0.00007 2.96467 D5 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D6 1.08229 0.00000 0.00000 0.00006 0.00006 1.08235 D7 -2.71683 0.00000 0.00000 0.00031 0.00031 -2.71651 D8 0.01115 0.00000 0.00000 0.00008 0.00008 0.01123 D9 1.97854 0.00000 0.00000 0.00041 0.00041 1.97895 D10 0.60402 0.00000 0.00000 0.00017 0.00017 0.60419 D11 -2.95119 0.00000 0.00000 -0.00006 -0.00006 -2.95126 D12 -0.98380 0.00000 0.00000 0.00026 0.00026 -0.98353 D13 -2.34622 0.00000 0.00000 0.00013 0.00013 -2.34609 D14 2.96657 0.00000 0.00000 0.00021 0.00021 2.96678 D15 -1.92253 0.00000 0.00000 -0.00022 -0.00022 -1.92274 D16 2.17123 0.00000 0.00000 -0.00015 -0.00015 2.17109 D17 -0.60442 0.00000 0.00000 0.00023 0.00023 -0.60419 D18 2.95117 0.00000 0.00000 0.00008 0.00008 2.95126 D19 1.04295 0.00000 0.00000 0.00013 0.00013 1.04308 D20 0.98316 0.00000 0.00000 0.00037 0.00037 0.98353 D21 2.71637 0.00000 0.00000 0.00014 0.00014 2.71651 D22 -0.01122 0.00000 0.00000 -0.00001 -0.00001 -0.01123 D23 -1.91944 0.00000 0.00000 0.00004 0.00004 -1.91940 D24 -1.97923 0.00000 0.00000 0.00028 0.00028 -1.97895 D25 -1.28403 0.00000 0.00000 0.00027 0.00027 -1.28376 D26 2.27157 0.00000 0.00000 0.00011 0.00011 2.27168 D27 0.36334 0.00000 0.00000 0.00017 0.00017 0.36351 D28 0.30356 0.00000 0.00000 0.00040 0.00040 0.30396 D29 -1.40596 0.00000 0.00000 0.00033 0.00033 -1.40563 D30 2.14963 0.00000 0.00000 0.00018 0.00018 2.14981 D31 0.24141 0.00000 0.00000 0.00023 0.00023 0.24164 D32 0.18162 0.00000 0.00000 0.00047 0.00047 0.18209 D33 -2.30881 0.00000 0.00000 0.00000 0.00000 -2.30882 D34 -2.87296 0.00000 0.00000 -0.00002 -0.00002 -2.87298 D35 2.44635 0.00000 0.00000 0.00007 0.00007 2.44642 D36 -3.09357 0.00000 0.00000 -0.00036 -0.00036 -3.09393 D37 1.32278 0.00000 0.00000 -0.00033 -0.00033 1.32245 D38 2.00316 0.00000 0.00000 -0.00001 -0.00001 2.00315 D39 1.43901 0.00000 0.00000 -0.00003 -0.00003 1.43898 D40 0.47514 0.00000 0.00000 0.00006 0.00006 0.47520 D41 1.21841 0.00000 0.00000 -0.00038 -0.00038 1.21803 D42 -0.64843 0.00000 0.00000 -0.00034 -0.00034 -0.64877 D43 -3.11325 0.00000 0.00000 0.00030 0.00030 -3.11295 D44 2.60579 0.00000 0.00000 0.00028 0.00028 2.60607 D45 1.64191 0.00000 0.00000 0.00038 0.00038 1.64229 D46 2.38518 0.00000 0.00000 -0.00006 -0.00006 2.38512 D47 0.51834 0.00000 0.00000 -0.00003 -0.00003 0.51831 D48 -2.48094 0.00000 0.00000 0.00005 0.00005 -2.48089 D49 1.64264 0.00000 0.00000 -0.00004 -0.00004 1.64260 D50 2.49903 0.00000 0.00000 0.00030 0.00030 2.49933 D51 -1.07529 0.00001 0.00000 -0.00017 -0.00017 -1.07546 D52 3.08214 0.00000 0.00000 -0.00022 -0.00022 3.08191 D53 -0.60920 0.00000 0.00000 0.00005 0.00005 -0.60916 D54 -1.07555 0.00000 0.00000 0.00008 0.00008 -1.07546 D55 2.59794 0.00000 0.00000 -0.00001 -0.00001 2.59793 D56 -2.81033 0.00000 0.00000 0.00005 0.00005 -2.81029 D57 3.05968 0.00000 0.00000 -0.00032 -0.00032 3.05936 D58 -1.66456 0.00000 0.00000 -0.00010 -0.00010 -1.66465 D59 2.61259 0.00000 0.00000 -0.00007 -0.00007 2.61252 D60 -2.05045 0.00000 0.00000 0.00022 0.00022 -2.05022 D61 1.30847 0.00000 0.00000 0.00000 0.00000 1.30847 D62 -2.22687 0.00001 0.00000 0.00020 0.00020 -2.22668 D63 -0.54861 0.00000 0.00000 0.00028 0.00028 -0.54832 D64 -0.83360 0.00000 0.00000 -0.00012 -0.00012 -0.83372 D65 -0.90428 0.00000 0.00000 -0.00047 -0.00047 -0.90475 D66 -1.09241 0.00000 0.00000 -0.00002 -0.00002 -1.09244 D67 -0.58675 0.00000 0.00000 0.00000 0.00000 -0.58675 D68 -1.69929 0.00000 0.00000 -0.00002 -0.00002 -1.69931 D69 -2.18913 0.00000 0.00000 -0.00004 -0.00004 -2.18916 D70 3.08137 0.00000 0.00000 -0.00022 -0.00022 3.08115 D71 -0.72866 0.00000 0.00000 -0.00036 -0.00036 -0.72903 D72 0.40624 0.00000 0.00000 0.00029 0.00029 0.40653 D73 0.35771 0.00000 0.00000 0.00066 0.00066 0.35838 D74 -1.39449 0.00000 0.00000 0.00024 0.00024 -1.39424 D75 2.19195 0.00000 0.00000 0.00020 0.00020 2.19215 D76 0.40637 0.00000 0.00000 0.00016 0.00015 0.40653 D77 0.35785 0.00000 0.00000 0.00053 0.00053 0.35838 D78 -1.39435 0.00000 0.00000 0.00011 0.00011 -1.39424 D79 2.19208 0.00000 0.00000 0.00007 0.00007 2.19215 D80 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D81 -0.04894 0.00000 0.00000 0.00079 0.00079 -0.04815 D82 -1.80114 0.00000 0.00000 0.00037 0.00037 -1.80077 D83 1.78529 0.00000 0.00000 0.00033 0.00033 1.78562 D84 -0.45667 0.00000 0.00000 0.00034 0.00034 -0.45633 D85 -0.50520 0.00000 0.00000 0.00071 0.00071 -0.50448 D86 -2.25740 0.00000 0.00000 0.00029 0.00029 -2.25710 D87 1.32904 0.00000 0.00000 0.00025 0.00025 1.32929 D88 -1.78596 0.00000 0.00000 0.00034 0.00034 -1.78562 D89 -1.83449 0.00000 0.00000 0.00072 0.00072 -1.83377 D90 2.69650 0.00000 0.00000 0.00029 0.00029 2.69679 D91 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D92 1.80030 0.00000 0.00000 0.00047 0.00047 1.80077 D93 1.75177 0.00000 0.00000 0.00085 0.00085 1.75262 D94 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D95 -2.69718 0.00000 0.00000 0.00039 0.00039 -2.69679 D96 -0.61239 0.00000 0.00000 0.00031 0.00031 -0.61208 D97 -0.85050 0.00000 0.00000 -0.00009 -0.00009 -0.85059 D98 1.48415 0.00000 0.00000 0.00000 0.00000 1.48415 D99 -2.08227 0.00000 0.00000 0.00004 0.00004 -2.08223 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.689969D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.7113 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7648 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,11) 3.0468 -DE/DX = 0.0 ! ! R9 R(3,13) 3.3336 -DE/DX = 0.0 ! ! R10 R(3,15) 2.7652 -DE/DX = 0.0 ! ! R11 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R13 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R14 R(5,12) 2.3909 -DE/DX = 0.0 ! ! R15 R(5,13) 2.4022 -DE/DX = 0.0 ! ! R16 R(6,11) 2.3688 -DE/DX = 0.0 ! ! R17 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R18 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R19 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R20 R(8,15) 2.4021 -DE/DX = 0.0 ! ! R21 R(8,16) 2.3909 -DE/DX = 0.0 ! ! R22 R(9,11) 2.9173 -DE/DX = 0.0 ! ! R23 R(9,14) 2.3688 -DE/DX = 0.0 ! ! R24 R(10,14) 2.5766 -DE/DX = 0.0 ! ! R25 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R27 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R28 R(14,15) 1.0997 -DE/DX = 0.0 ! ! R29 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3925 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6448 -DE/DX = 0.0 ! ! A3 A(2,1,11) 122.9322 -DE/DX = 0.0 ! ! A4 A(2,1,13) 99.8375 -DE/DX = 0.0 ! ! A5 A(3,1,5) 121.1839 -DE/DX = 0.0 ! ! A6 A(1,3,4) 118.389 -DE/DX = 0.0 ! ! A7 A(1,3,8) 121.1934 -DE/DX = 0.0 ! ! A8 A(1,3,15) 101.3242 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.6392 -DE/DX = 0.0 ! ! A10 A(4,3,11) 134.3955 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.7228 -DE/DX = 0.0 ! ! A12 A(4,3,15) 99.8478 -DE/DX = 0.0 ! ! A13 A(8,3,11) 70.656 -DE/DX = 0.0 ! ! A14 A(8,3,13) 88.5688 -DE/DX = 0.0 ! ! A15 A(11,3,15) 43.1823 -DE/DX = 0.0 ! ! A16 A(13,3,15) 46.9094 -DE/DX = 0.0 ! ! A17 A(1,5,6) 121.2487 -DE/DX = 0.0 ! ! A18 A(1,5,7) 120.0013 -DE/DX = 0.0 ! ! A19 A(1,5,12) 126.5563 -DE/DX = 0.0 ! ! A20 A(6,5,7) 114.7434 -DE/DX = 0.0 ! ! A21 A(6,5,12) 72.7052 -DE/DX = 0.0 ! ! A22 A(6,5,13) 115.4544 -DE/DX = 0.0 ! ! A23 A(7,5,11) 101.6348 -DE/DX = 0.0 ! ! A24 A(7,5,12) 88.3323 -DE/DX = 0.0 ! ! A25 A(7,5,13) 84.7322 -DE/DX = 0.0 ! ! A26 A(12,5,13) 45.6206 -DE/DX = 0.0 ! ! A27 A(3,8,9) 121.2513 -DE/DX = 0.0 ! ! A28 A(3,8,10) 119.9883 -DE/DX = 0.0 ! ! A29 A(3,8,14) 99.3377 -DE/DX = 0.0 ! ! A30 A(3,8,16) 126.5594 -DE/DX = 0.0 ! ! A31 A(9,8,10) 114.7457 -DE/DX = 0.0 ! ! A32 A(9,8,15) 115.4576 -DE/DX = 0.0 ! ! A33 A(9,8,16) 72.6929 -DE/DX = 0.0 ! ! A34 A(10,8,15) 84.7228 -DE/DX = 0.0 ! ! A35 A(10,8,16) 88.3618 -DE/DX = 0.0 ! ! A36 A(15,8,16) 45.6229 -DE/DX = 0.0 ! ! A37 A(8,9,11) 78.153 -DE/DX = 0.0 ! ! A38 A(1,11,6) 49.9634 -DE/DX = 0.0 ! ! A39 A(1,11,9) 58.6365 -DE/DX = 0.0 ! ! A40 A(1,11,12) 120.188 -DE/DX = 0.0 ! ! A41 A(1,11,14) 90.1579 -DE/DX = 0.0 ! ! A42 A(3,11,5) 52.2156 -DE/DX = 0.0 ! ! A43 A(3,11,6) 59.7672 -DE/DX = 0.0 ! ! A44 A(3,11,9) 42.5587 -DE/DX = 0.0 ! ! A45 A(3,11,12) 132.596 -DE/DX = 0.0 ! ! A46 A(3,11,14) 62.8574 -DE/DX = 0.0 ! ! A47 A(5,11,9) 61.6955 -DE/DX = 0.0 ! ! A48 A(5,11,14) 109.9389 -DE/DX = 0.0 ! ! A49 A(6,11,9) 45.238 -DE/DX = 0.0 ! ! A50 A(6,11,12) 73.7509 -DE/DX = 0.0 ! ! A51 A(6,11,13) 117.8627 -DE/DX = 0.0 ! ! A52 A(6,11,14) 98.6313 -DE/DX = 0.0 ! ! A53 A(9,11,12) 97.583 -DE/DX = 0.0 ! ! A54 A(9,11,13) 137.6085 -DE/DX = 0.0 ! ! A55 A(12,11,13) 115.2779 -DE/DX = 0.0 ! ! A56 A(12,11,14) 119.9921 -DE/DX = 0.0 ! ! A57 A(13,11,14) 120.0118 -DE/DX = 0.0 ! ! A58 A(3,13,5) 46.5164 -DE/DX = 0.0 ! ! A59 A(8,14,11) 109.9482 -DE/DX = 0.0 ! ! A60 A(9,14,10) 43.7469 -DE/DX = 0.0 ! ! A61 A(9,14,15) 117.8553 -DE/DX = 0.0 ! ! A62 A(9,14,16) 73.7355 -DE/DX = 0.0 ! ! A63 A(10,14,11) 134.5296 -DE/DX = 0.0 ! ! A64 A(10,14,15) 76.1538 -DE/DX = 0.0 ! ! A65 A(10,14,16) 79.06 -DE/DX = 0.0 ! ! A66 A(11,14,15) 120.005 -DE/DX = 0.0 ! ! A67 A(11,14,16) 119.9924 -DE/DX = 0.0 ! ! A68 A(15,14,16) 115.2803 -DE/DX = 0.0 ! ! A69 A(3,15,14) 75.6786 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0043 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.8529 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) -107.8442 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 169.859 -DE/DX = 0.0 ! ! D5 D(5,1,3,8) 0.0018 -DE/DX = 0.0 ! ! D6 D(5,1,3,15) 62.0105 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -155.6627 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) 0.6387 -DE/DX = 0.0 ! ! D9 D(2,1,5,12) 113.362 -DE/DX = 0.0 ! ! D10 D(3,1,5,6) 34.6077 -DE/DX = 0.0 ! ! D11 D(3,1,5,7) -169.0909 -DE/DX = 0.0 ! ! D12 D(3,1,5,12) -56.3676 -DE/DX = 0.0 ! ! D13 D(2,1,11,6) -134.4287 -DE/DX = 0.0 ! ! D14 D(2,1,11,9) 169.972 -DE/DX = 0.0 ! ! D15 D(2,1,11,12) -110.1527 -DE/DX = 0.0 ! ! D16 D(2,1,11,14) 124.4026 -DE/DX = 0.0 ! ! D17 D(1,3,8,9) -34.6309 -DE/DX = 0.0 ! ! D18 D(1,3,8,10) 169.0898 -DE/DX = 0.0 ! ! D19 D(1,3,8,14) 59.7566 -DE/DX = 0.0 ! ! D20 D(1,3,8,16) 56.3311 -DE/DX = 0.0 ! ! D21 D(4,3,8,9) 155.6367 -DE/DX = 0.0 ! ! D22 D(4,3,8,10) -0.6427 -DE/DX = 0.0 ! ! D23 D(4,3,8,14) -109.9758 -DE/DX = 0.0 ! ! D24 D(4,3,8,16) -113.4013 -DE/DX = 0.0 ! ! D25 D(11,3,8,9) -73.5695 -DE/DX = 0.0 ! ! D26 D(11,3,8,10) 130.1512 -DE/DX = 0.0 ! ! D27 D(11,3,8,14) 20.818 -DE/DX = 0.0 ! ! D28 D(11,3,8,16) 17.3925 -DE/DX = 0.0 ! ! D29 D(13,3,8,9) -80.5557 -DE/DX = 0.0 ! ! D30 D(13,3,8,10) 123.165 -DE/DX = 0.0 ! ! D31 D(13,3,8,14) 13.8318 -DE/DX = 0.0 ! ! D32 D(13,3,8,16) 10.4063 -DE/DX = 0.0 ! ! D33 D(4,3,11,5) -132.2853 -DE/DX = 0.0 ! ! D34 D(4,3,11,6) -164.6086 -DE/DX = 0.0 ! ! D35 D(4,3,11,9) 140.1656 -DE/DX = 0.0 ! ! D36 D(4,3,11,12) -177.2485 -DE/DX = 0.0 ! ! D37 D(4,3,11,14) 75.7897 -DE/DX = 0.0 ! ! D38 D(8,3,11,5) 114.7727 -DE/DX = 0.0 ! ! D39 D(8,3,11,6) 82.4493 -DE/DX = 0.0 ! ! D40 D(8,3,11,9) 27.2235 -DE/DX = 0.0 ! ! D41 D(8,3,11,12) 69.8095 -DE/DX = 0.0 ! ! D42 D(8,3,11,14) -37.1524 -DE/DX = 0.0 ! ! D43 D(15,3,11,5) -178.3761 -DE/DX = 0.0 ! ! D44 D(15,3,11,6) 149.3006 -DE/DX = 0.0 ! ! D45 D(15,3,11,9) 94.0748 -DE/DX = 0.0 ! ! D46 D(15,3,11,12) 136.6607 -DE/DX = 0.0 ! ! D47 D(15,3,11,14) 29.6989 -DE/DX = 0.0 ! ! D48 D(4,3,13,5) -142.1474 -DE/DX = 0.0 ! ! D49 D(8,3,13,5) 94.1162 -DE/DX = 0.0 ! ! D50 D(15,3,13,5) 143.1837 -DE/DX = 0.0 ! ! D51 D(1,3,15,14) -61.6096 -DE/DX = 0.0 ! ! D52 D(4,3,15,14) 176.5935 -DE/DX = 0.0 ! ! D53 D(11,3,15,14) -34.9048 -DE/DX = 0.0 ! ! D54 D(13,3,15,14) -61.6242 -DE/DX = 0.0 ! ! D55 D(7,5,11,3) 148.851 -DE/DX = 0.0 ! ! D56 D(7,5,11,9) -161.0202 -DE/DX = 0.0 ! ! D57 D(7,5,11,14) 175.3065 -DE/DX = 0.0 ! ! D58 D(6,5,13,3) -95.372 -DE/DX = 0.0 ! ! D59 D(7,5,13,3) 149.6903 -DE/DX = 0.0 ! ! D60 D(12,5,13,3) -117.482 -DE/DX = 0.0 ! ! D61 D(3,8,9,11) 74.9697 -DE/DX = 0.0 ! ! D62 D(10,8,9,11) -127.5905 -DE/DX = 0.0 ! ! D63 D(15,8,9,11) -31.433 -DE/DX = 0.0 ! ! D64 D(16,8,9,11) -47.7619 -DE/DX = 0.0 ! ! D65 D(3,8,14,11) -51.8112 -DE/DX = 0.0 ! ! D66 D(8,9,11,1) -62.5907 -DE/DX = 0.0 ! ! D67 D(8,9,11,3) -33.6186 -DE/DX = 0.0 ! ! D68 D(8,9,11,5) -97.3621 -DE/DX = 0.0 ! ! D69 D(8,9,11,6) -125.4278 -DE/DX = 0.0 ! ! D70 D(8,9,11,12) 176.5497 -DE/DX = 0.0 ! ! D71 D(8,9,11,13) -41.7494 -DE/DX = 0.0 ! ! D72 D(1,11,14,8) 23.2757 -DE/DX = 0.0 ! ! D73 D(1,11,14,10) 20.4954 -DE/DX = 0.0 ! ! D74 D(1,11,14,15) -79.8982 -DE/DX = 0.0 ! ! D75 D(1,11,14,16) 125.5892 -DE/DX = 0.0 ! ! D76 D(3,11,14,8) 23.2834 -DE/DX = 0.0 ! ! D77 D(3,11,14,10) 20.5031 -DE/DX = 0.0 ! ! D78 D(3,11,14,15) -79.8905 -DE/DX = 0.0 ! ! D79 D(3,11,14,16) 125.5969 -DE/DX = 0.0 ! ! D80 D(5,11,14,8) -0.024 -DE/DX = 0.0 ! ! D81 D(5,11,14,10) -2.8042 -DE/DX = 0.0 ! ! D82 D(5,11,14,15) -103.1979 -DE/DX = 0.0 ! ! D83 D(5,11,14,16) 102.2896 -DE/DX = 0.0 ! ! D84 D(6,11,14,8) -26.1654 -DE/DX = 0.0 ! ! D85 D(6,11,14,10) -28.9456 -DE/DX = 0.0 ! ! D86 D(6,11,14,15) -129.3393 -DE/DX = 0.0 ! ! D87 D(6,11,14,16) 76.1482 -DE/DX = 0.0 ! ! D88 D(12,11,14,8) -102.328 -DE/DX = 0.0 ! ! D89 D(12,11,14,10) -105.1083 -DE/DX = 0.0 ! ! D90 D(12,11,14,15) 154.4981 -DE/DX = 0.0 ! ! D91 D(12,11,14,16) -0.0145 -DE/DX = 0.0 ! ! D92 D(13,11,14,8) 103.1494 -DE/DX = 0.0 ! ! D93 D(13,11,14,10) 100.3692 -DE/DX = 0.0 ! ! D94 D(13,11,14,15) -0.0245 -DE/DX = 0.0 ! ! D95 D(13,11,14,16) -154.5371 -DE/DX = 0.0 ! ! D96 D(9,14,15,3) -35.0872 -DE/DX = 0.0 ! ! D97 D(10,14,15,3) -48.73 -DE/DX = 0.0 ! ! D98 D(11,14,15,3) 85.0355 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 15:10:43 2013.