Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6176. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6- 3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=3900000,71=2,75=-5,140=1/1,2,3; 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=1,13=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=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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=20,26=1/3(-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0.82134 -0.74979 1.46022 C 1.1008 -1.33263 0.11307 C 1.06395 1.40133 0.09553 C 0.75802 0.79146 1.43842 H -0.13482 -1.15908 1.8474 H 1.60172 -1.08144 2.17673 H -0.24346 1.13016 1.77507 H 1.48048 1.20398 2.17295 C -0.71244 -0.70125 -1.01564 C -0.76828 0.76132 -0.94049 H 0.80979 2.45896 0.01099 H 0.94445 -2.39481 -0.01467 C 1.88189 0.79675 -0.81175 C 2.16716 -0.67025 -0.70623 H 2.23899 -1.12657 -1.71388 H 3.16433 -0.82523 -0.23476 H 2.26626 1.31076 -1.68249 O -1.77606 -1.20509 -0.24268 O -1.81805 1.12052 -0.1073 C -2.40646 -0.09498 0.4357 H -0.60156 1.47306 -1.72257 H -0.56141 -1.28133 -1.90507 H -3.47148 -0.09613 0.17008 H -2.17633 -0.14751 1.50706 Add virtual bond connecting atoms C9 and C2 Dist= 4.21D+00. Add virtual bond connecting atoms C10 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H24 and H5 Dist= 4.35D+00. Add virtual bond connecting atoms H24 and H7 Dist= 4.41D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4942 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5427 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1098 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1101 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.2272 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0812 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.499 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5063 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.091 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.363 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1095 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1098 calculate D2E/DX2 analytically ! ! R14 R(5,24) 2.3037 calculate D2E/DX2 analytically ! ! R15 R(7,24) 2.3324 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4656 calculate D2E/DX2 analytically ! ! R17 R(9,18) 1.408 calculate D2E/DX2 analytically ! ! R18 R(9,22) 1.0726 calculate D2E/DX2 analytically ! ! R19 R(10,19) 1.3875 calculate D2E/DX2 analytically ! ! R20 R(10,21) 1.0705 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.4982 calculate D2E/DX2 analytically ! ! R22 R(13,17) 1.0817 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.1085 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.1138 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.4457 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.4555 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.0976 calculate D2E/DX2 analytically ! ! R28 R(20,24) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.6215 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.3792 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.5066 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.7559 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.6603 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6811 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 101.1902 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 117.5603 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 116.9652 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 95.7909 calculate D2E/DX2 analytically ! ! A11 A(9,2,14) 100.1892 calculate D2E/DX2 analytically ! ! A12 A(12,2,14) 118.1896 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 97.637 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 114.4727 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 122.3941 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 92.9524 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 93.2839 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 121.2131 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 114.1273 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.7398 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.5901 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.283 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.8993 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.8606 calculate D2E/DX2 analytically ! ! A25 A(1,5,24) 123.3688 calculate D2E/DX2 analytically ! ! A26 A(4,7,24) 123.0872 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 106.7346 calculate D2E/DX2 analytically ! ! A28 A(2,9,18) 103.6116 calculate D2E/DX2 analytically ! ! A29 A(2,9,22) 98.7599 calculate D2E/DX2 analytically ! ! A30 A(10,9,18) 107.4675 calculate D2E/DX2 analytically ! ! A31 A(10,9,22) 125.9878 calculate D2E/DX2 analytically ! ! A32 A(18,9,22) 111.5971 calculate D2E/DX2 analytically ! ! A33 A(3,10,9) 106.4235 calculate D2E/DX2 analytically ! ! A34 A(3,10,19) 105.7842 calculate D2E/DX2 analytically ! ! A35 A(3,10,21) 91.1983 calculate D2E/DX2 analytically ! ! A36 A(9,10,19) 108.54 calculate D2E/DX2 analytically ! ! A37 A(9,10,21) 128.3235 calculate D2E/DX2 analytically ! ! A38 A(19,10,21) 112.6062 calculate D2E/DX2 analytically ! ! A39 A(3,13,14) 120.1137 calculate D2E/DX2 analytically ! ! A40 A(3,13,17) 122.5671 calculate D2E/DX2 analytically ! ! A41 A(14,13,17) 117.0212 calculate D2E/DX2 analytically ! ! A42 A(2,14,13) 109.6158 calculate D2E/DX2 analytically ! ! A43 A(2,14,15) 111.1637 calculate D2E/DX2 analytically ! ! A44 A(2,14,16) 110.1224 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 110.5726 calculate D2E/DX2 analytically ! ! A46 A(13,14,16) 109.6643 calculate D2E/DX2 analytically ! ! A47 A(15,14,16) 105.6339 calculate D2E/DX2 analytically ! ! A48 A(9,18,20) 108.1934 calculate D2E/DX2 analytically ! ! A49 A(10,19,20) 108.2813 calculate D2E/DX2 analytically ! ! A50 A(18,20,19) 106.8531 calculate D2E/DX2 analytically ! ! A51 A(18,20,23) 107.9838 calculate D2E/DX2 analytically ! ! A52 A(18,20,24) 109.2701 calculate D2E/DX2 analytically ! ! A53 A(19,20,23) 107.6279 calculate D2E/DX2 analytically ! ! A54 A(19,20,24) 108.6333 calculate D2E/DX2 analytically ! ! A55 A(23,20,24) 116.0918 calculate D2E/DX2 analytically ! ! A56 A(5,24,7) 59.2812 calculate D2E/DX2 analytically ! ! A57 A(5,24,20) 110.5607 calculate D2E/DX2 analytically ! ! A58 A(7,24,20) 105.0596 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -63.8952 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -166.5611 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 43.7409 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 58.4319 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -44.234 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) 166.068 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 173.8088 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 71.1429 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,14) -78.5551 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -3.2532 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 119.7821 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -124.3749 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -125.3679 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -2.3326 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 113.5104 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 118.9562 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.0085 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -2.1655 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,24) -91.5509 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,24) 32.4755 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,24) 150.6481 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) 57.9509 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,18) -55.3339 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,22) -170.1998 calculate D2E/DX2 analytically ! ! D25 D(12,2,9,10) 177.5633 calculate D2E/DX2 analytically ! ! D26 D(12,2,9,18) 64.2785 calculate D2E/DX2 analytically ! ! D27 D(12,2,9,22) -50.5874 calculate D2E/DX2 analytically ! ! D28 D(14,2,9,10) -62.3937 calculate D2E/DX2 analytically ! ! D29 D(14,2,9,18) -175.6785 calculate D2E/DX2 analytically ! ! D30 D(14,2,9,22) 69.4556 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,13) -52.9122 calculate D2E/DX2 analytically ! ! D32 D(1,2,14,15) -175.4598 calculate D2E/DX2 analytically ! ! D33 D(1,2,14,16) 67.8212 calculate D2E/DX2 analytically ! ! D34 D(9,2,14,13) 55.3079 calculate D2E/DX2 analytically ! ! D35 D(9,2,14,15) -67.2397 calculate D2E/DX2 analytically ! ! D36 D(9,2,14,16) 176.0414 calculate D2E/DX2 analytically ! ! D37 D(12,2,14,13) 157.5851 calculate D2E/DX2 analytically ! ! D38 D(12,2,14,15) 35.0374 calculate D2E/DX2 analytically ! ! D39 D(12,2,14,16) -81.6815 calculate D2E/DX2 analytically ! ! D40 D(10,3,4,1) 70.3533 calculate D2E/DX2 analytically ! ! D41 D(10,3,4,7) -52.9297 calculate D2E/DX2 analytically ! ! D42 D(10,3,4,8) -167.5919 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,1) 167.1372 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,7) 43.8542 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,8) -70.8079 calculate D2E/DX2 analytically ! ! D46 D(13,3,4,1) -28.4778 calculate D2E/DX2 analytically ! ! D47 D(13,3,4,7) -151.7609 calculate D2E/DX2 analytically ! ! D48 D(13,3,4,8) 93.577 calculate D2E/DX2 analytically ! ! D49 D(4,3,10,9) -65.901 calculate D2E/DX2 analytically ! ! D50 D(4,3,10,19) 49.4272 calculate D2E/DX2 analytically ! ! D51 D(4,3,10,21) 163.3471 calculate D2E/DX2 analytically ! ! D52 D(11,3,10,9) 178.9207 calculate D2E/DX2 analytically ! ! D53 D(11,3,10,19) -65.7512 calculate D2E/DX2 analytically ! ! D54 D(11,3,10,21) 48.1687 calculate D2E/DX2 analytically ! ! D55 D(13,3,10,9) 57.4055 calculate D2E/DX2 analytically ! ! D56 D(13,3,10,19) 172.7337 calculate D2E/DX2 analytically ! ! D57 D(13,3,10,21) -73.3464 calculate D2E/DX2 analytically ! ! D58 D(4,3,13,14) 19.3006 calculate D2E/DX2 analytically ! ! D59 D(4,3,13,17) -167.1581 calculate D2E/DX2 analytically ! ! D60 D(10,3,13,14) -81.8887 calculate D2E/DX2 analytically ! ! D61 D(10,3,13,17) 91.6526 calculate D2E/DX2 analytically ! ! D62 D(11,3,13,14) -177.3453 calculate D2E/DX2 analytically ! ! D63 D(11,3,13,17) -3.804 calculate D2E/DX2 analytically ! ! D64 D(1,4,7,24) -28.0446 calculate D2E/DX2 analytically ! ! D65 D(3,4,7,24) 97.8036 calculate D2E/DX2 analytically ! ! D66 D(8,4,7,24) -146.2264 calculate D2E/DX2 analytically ! ! D67 D(1,5,24,7) -34.0413 calculate D2E/DX2 analytically ! ! D68 D(1,5,24,20) 61.6928 calculate D2E/DX2 analytically ! ! D69 D(4,7,24,5) 32.0844 calculate D2E/DX2 analytically ! ! D70 D(4,7,24,20) -73.174 calculate D2E/DX2 analytically ! ! D71 D(2,9,10,3) 4.5928 calculate D2E/DX2 analytically ! ! D72 D(2,9,10,19) -108.8581 calculate D2E/DX2 analytically ! ! D73 D(2,9,10,21) 109.7089 calculate D2E/DX2 analytically ! ! D74 D(18,9,10,3) 115.2173 calculate D2E/DX2 analytically ! ! D75 D(18,9,10,19) 1.7664 calculate D2E/DX2 analytically ! ! D76 D(18,9,10,21) -139.6666 calculate D2E/DX2 analytically ! ! D77 D(22,9,10,3) -109.9199 calculate D2E/DX2 analytically ! ! D78 D(22,9,10,19) 136.6292 calculate D2E/DX2 analytically ! ! D79 D(22,9,10,21) -4.8038 calculate D2E/DX2 analytically ! ! D80 D(2,9,18,20) 106.4464 calculate D2E/DX2 analytically ! ! D81 D(10,9,18,20) -6.3077 calculate D2E/DX2 analytically ! ! D82 D(22,9,18,20) -148.2233 calculate D2E/DX2 analytically ! ! D83 D(3,10,19,20) -110.4077 calculate D2E/DX2 analytically ! ! D84 D(9,10,19,20) 3.4645 calculate D2E/DX2 analytically ! ! D85 D(21,10,19,20) 151.4726 calculate D2E/DX2 analytically ! ! D86 D(3,13,14,2) 20.5159 calculate D2E/DX2 analytically ! ! D87 D(3,13,14,15) 143.4142 calculate D2E/DX2 analytically ! ! D88 D(3,13,14,16) -100.4948 calculate D2E/DX2 analytically ! ! D89 D(17,13,14,2) -153.3754 calculate D2E/DX2 analytically ! ! D90 D(17,13,14,15) -30.4771 calculate D2E/DX2 analytically ! ! D91 D(17,13,14,16) 85.6139 calculate D2E/DX2 analytically ! ! D92 D(9,18,20,19) 8.3749 calculate D2E/DX2 analytically ! ! D93 D(9,18,20,23) 123.9066 calculate D2E/DX2 analytically ! ! D94 D(9,18,20,24) -108.9845 calculate D2E/DX2 analytically ! ! D95 D(10,19,20,18) -7.2791 calculate D2E/DX2 analytically ! ! D96 D(10,19,20,23) -123.0488 calculate D2E/DX2 analytically ! ! D97 D(10,19,20,24) 110.4991 calculate D2E/DX2 analytically ! ! D98 D(18,20,24,5) 29.3745 calculate D2E/DX2 analytically ! ! D99 D(18,20,24,7) 91.7252 calculate D2E/DX2 analytically ! ! D100 D(19,20,24,5) -86.857 calculate D2E/DX2 analytically ! ! D101 D(19,20,24,7) -24.5063 calculate D2E/DX2 analytically ! ! D102 D(23,20,24,5) 151.7453 calculate D2E/DX2 analytically ! ! D103 D(23,20,24,7) -145.904 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 144 maximum allowed number of steps= 144. 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 0.821342 -0.749792 1.460216 2 6 0 1.100795 -1.332631 0.113071 3 6 0 1.063950 1.401331 0.095526 4 6 0 0.758021 0.791455 1.438419 5 1 0 -0.134815 -1.159082 1.847398 6 1 0 1.601716 -1.081444 2.176735 7 1 0 -0.243455 1.130160 1.775071 8 1 0 1.480481 1.203980 2.172948 9 6 0 -0.712440 -0.701251 -1.015637 10 6 0 -0.768280 0.761320 -0.940487 11 1 0 0.809787 2.458958 0.010990 12 1 0 0.944447 -2.394811 -0.014665 13 6 0 1.881894 0.796751 -0.811754 14 6 0 2.167162 -0.670254 -0.706231 15 1 0 2.238994 -1.126565 -1.713878 16 1 0 3.164335 -0.825225 -0.234758 17 1 0 2.266258 1.310758 -1.682485 18 8 0 -1.776058 -1.205087 -0.242675 19 8 0 -1.818054 1.120522 -0.107302 20 6 0 -2.406459 -0.094982 0.435703 21 1 0 -0.601560 1.473060 -1.722565 22 1 0 -0.561405 -1.281326 -1.905072 23 1 0 -3.471481 -0.096126 0.170080 24 1 0 -2.176329 -0.147506 1.507062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494187 0.000000 3 C 2.559017 2.734267 0.000000 4 C 1.542701 2.527011 1.506288 0.000000 5 H 1.109804 2.136526 3.325930 2.183807 0.000000 6 H 1.110124 2.138393 3.284021 2.182815 1.769189 7 H 2.183379 3.261072 2.145626 1.109509 2.292959 8 H 2.181668 3.289628 2.127940 1.109801 2.880838 9 C 2.912849 2.227205 2.968349 3.226890 2.956388 10 C 3.251728 2.998009 2.200001 2.826605 3.444056 11 H 3.520862 3.804110 1.091018 2.195632 4.165919 12 H 2.212807 1.081197 3.799621 3.506922 2.481756 13 C 2.945915 2.449425 1.362977 2.515233 3.868267 14 C 2.551676 1.499046 2.480193 2.953269 3.472617 15 H 3.496651 2.162337 3.323391 3.976061 4.280037 16 H 2.892792 2.153287 3.078678 3.347166 3.915511 17 H 4.026192 3.401445 2.148272 3.504925 4.932072 18 O 3.139047 2.901570 3.869553 3.637831 2.657856 19 O 3.594662 3.819189 2.902747 3.022201 3.442490 20 C 3.449218 3.733189 3.794524 3.435861 2.878465 21 H 4.134709 3.760249 2.466683 3.507829 4.459894 22 H 3.676912 2.615042 3.720325 4.149245 3.778618 23 H 4.529907 4.736866 4.776826 4.503906 3.882861 24 H 3.057936 3.753302 3.858852 3.081683 2.303670 6 7 8 9 10 6 H 0.000000 7 H 2.908123 0.000000 8 H 2.288640 1.770794 0.000000 9 C 3.961200 3.370766 4.313454 0.000000 10 C 4.327786 2.790294 3.866051 1.465565 0.000000 11 H 4.225169 2.446836 2.588216 3.654868 2.505510 12 H 2.638024 4.127916 4.245501 2.572035 3.708334 13 C 3.540788 3.364511 3.038982 3.002690 2.653535 14 C 2.966530 3.899926 3.503421 2.896343 3.274309 15 H 3.942718 4.840261 4.595019 3.062580 3.633998 16 H 2.884913 4.413159 3.570726 3.956580 4.298911 17 H 4.588881 4.276210 3.936142 3.655887 3.171887 18 O 4.156704 3.445802 4.716342 1.408050 2.317178 19 O 4.664794 2.454136 4.010840 2.316530 1.387533 20 C 4.479929 2.823733 4.451250 2.311634 2.304513 21 H 5.156012 3.532602 4.425192 2.289033 1.070521 22 H 4.623872 4.411327 5.193871 1.072564 2.268397 23 H 5.543901 3.807877 5.497607 3.063398 3.045631 24 H 3.948965 2.332437 3.955019 2.968773 2.966321 11 12 13 14 15 11 H 0.000000 12 H 4.855704 0.000000 13 C 2.142254 3.420559 0.000000 14 C 3.485519 2.224273 1.498204 0.000000 15 H 4.227739 2.484275 2.154180 1.108482 0.000000 16 H 4.048475 2.727626 2.146715 1.113848 1.770553 17 H 2.511479 4.273178 1.081717 2.210724 2.437678 18 O 4.491789 2.978016 4.208541 4.006234 4.276827 19 O 2.951432 4.471863 3.780304 4.409937 4.908169 20 C 4.128829 4.089085 4.554263 4.748996 5.221599 21 H 2.443176 4.501942 2.730296 3.645895 3.850568 22 H 4.420541 2.661029 3.388725 3.042319 2.811181 23 H 4.988288 4.981817 5.515419 5.735141 6.100871 24 H 4.236599 4.135852 4.768407 4.902841 5.552305 16 17 18 19 20 16 H 0.000000 17 H 2.732193 0.000000 18 O 4.954981 4.974218 0.000000 19 O 5.350362 4.381666 2.329924 0.000000 20 C 5.658314 5.319503 1.445661 1.455515 0.000000 21 H 4.655926 2.872687 3.277498 2.052612 3.220953 22 H 4.108420 3.842411 2.060281 3.252694 3.207938 23 H 6.688014 6.191362 2.067515 2.071471 1.097647 24 H 5.658262 5.660064 2.083332 2.083849 1.097055 21 22 23 24 21 H 0.000000 22 H 2.760718 0.000000 23 H 3.779007 3.765567 0.000000 24 H 3.941652 3.941597 1.862144 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821342 -0.749792 1.460216 2 6 0 1.100795 -1.332631 0.113071 3 6 0 1.063950 1.401331 0.095526 4 6 0 0.758021 0.791455 1.438419 5 1 0 -0.134815 -1.159082 1.847398 6 1 0 1.601716 -1.081444 2.176735 7 1 0 -0.243455 1.130160 1.775071 8 1 0 1.480481 1.203980 2.172948 9 6 0 -0.712440 -0.701251 -1.015637 10 6 0 -0.768280 0.761320 -0.940487 11 1 0 0.809787 2.458958 0.010990 12 1 0 0.944447 -2.394811 -0.014665 13 6 0 1.881894 0.796751 -0.811754 14 6 0 2.167162 -0.670254 -0.706231 15 1 0 2.238994 -1.126565 -1.713878 16 1 0 3.164335 -0.825225 -0.234758 17 1 0 2.266258 1.310758 -1.682485 18 8 0 -1.776058 -1.205087 -0.242675 19 8 0 -1.818054 1.120522 -0.107302 20 6 0 -2.406459 -0.094982 0.435703 21 1 0 -0.601560 1.473060 -1.722565 22 1 0 -0.561405 -1.281326 -1.905072 23 1 0 -3.471481 -0.096126 0.170080 24 1 0 -2.176329 -0.147506 1.507062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8378928 1.0228955 0.9619928 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 389.4184754827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Simple Huckel Guess. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.840569577105E-02 A.U. after 24 cycles NFock= 23 Conv=0.71D-08 -V/T= 0.9998 = 0.0000 = 0.0000 = 0.5000 = 1.3505 S= 0.7651 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.3505, after 0.9213 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 31 NBE= 30 NFC= 0 NFV= 0 NROrb= 57 NOA= 31 NOB= 30 NVA= 26 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 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=891777. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 72 RMS=1.19D-02 Max=1.31D-01 NDo= 72 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.31D-03 Max=3.66D-02 NDo= 75 LinEq1: Iter= 2 NonCon= 72 RMS=4.88D-04 Max=6.29D-03 NDo= 75 LinEq1: Iter= 3 NonCon= 72 RMS=1.17D-04 Max=1.86D-03 NDo= 75 LinEq1: Iter= 4 NonCon= 72 RMS=2.88D-05 Max=3.21D-04 NDo= 75 LinEq1: Iter= 5 NonCon= 72 RMS=5.15D-06 Max=6.23D-05 NDo= 75 LinEq1: Iter= 6 NonCon= 72 RMS=1.01D-06 Max=1.54D-05 NDo= 75 LinEq1: Iter= 7 NonCon= 62 RMS=2.18D-07 Max=2.56D-06 NDo= 75 LinEq1: Iter= 8 NonCon= 19 RMS=3.93D-08 Max=3.99D-07 NDo= 75 LinEq1: Iter= 9 NonCon= 1 RMS=8.15D-09 Max=1.01D-07 NDo= 75 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=9.02D-09 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -1.16643 -1.07115 -1.06496 -0.96287 -0.94843 Alpha occ. eigenvalues -- -0.93370 -0.85955 -0.80215 -0.79113 -0.74976 Alpha occ. eigenvalues -- -0.65270 -0.64156 -0.61708 -0.61000 -0.57203 Alpha occ. eigenvalues -- -0.56598 -0.55778 -0.52367 -0.50386 -0.49963 Alpha occ. eigenvalues -- -0.49278 -0.48652 -0.47881 -0.46765 -0.44083 Alpha occ. eigenvalues -- -0.43185 -0.42120 -0.41026 -0.35684 -0.32170 Alpha occ. eigenvalues -- -0.29108 Alpha virt. eigenvalues -- 0.03679 0.05572 0.06714 0.08416 0.11950 Alpha virt. eigenvalues -- 0.15081 0.15842 0.15904 0.16768 0.17033 Alpha virt. eigenvalues -- 0.17524 0.17992 0.18674 0.18935 0.20438 Alpha virt. eigenvalues -- 0.20862 0.21280 0.21874 0.21977 0.22604 Alpha virt. eigenvalues -- 0.22637 0.23439 0.23567 0.23943 0.24084 Alpha virt. eigenvalues -- 0.24446 Beta occ. eigenvalues -- -1.16420 -1.06916 -1.06313 -0.96160 -0.94596 Beta occ. eigenvalues -- -0.93182 -0.85884 -0.80100 -0.78857 -0.74430 Beta occ. eigenvalues -- -0.65154 -0.63968 -0.61329 -0.60568 -0.56904 Beta occ. eigenvalues -- -0.56562 -0.55605 -0.51768 -0.49899 -0.49635 Beta occ. eigenvalues -- -0.49013 -0.48522 -0.47649 -0.46364 -0.43887 Beta occ. eigenvalues -- -0.42915 -0.41859 -0.40759 -0.34029 -0.31523 Beta virt. eigenvalues -- 0.02232 0.05260 0.05993 0.07775 0.08461 Beta virt. eigenvalues -- 0.12089 0.15268 0.16001 0.16234 0.17092 Beta virt. eigenvalues -- 0.17224 0.17943 0.18109 0.18683 0.19577 Beta virt. eigenvalues -- 0.20521 0.21119 0.21389 0.21907 0.22150 Beta virt. eigenvalues -- 0.22685 0.22721 0.23613 0.23829 0.24097 Beta virt. eigenvalues -- 0.24375 0.24673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.263236 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.109076 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.084315 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.253765 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861520 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865692 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.858893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865701 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.978572 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.025580 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868953 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876832 13 C 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 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0.000000 0.000000 19 O 6.402072 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.798038 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.833756 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.841762 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.869478 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874224 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.046050 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.827328 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.386207 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.032744 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.006917 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.028201 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 -0.005458 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 -0.012155 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 -0.641450 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.727942 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.014252 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.025600 13 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.487541 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.067576 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.010519 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.042617 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 -0.016362 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.067814 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.093255 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.001047 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.018301 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.016208 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000584 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000087 Mulliken charges and spin densities: 1 2 1 C -0.263236 -0.046050 2 C -0.109076 0.827328 3 C -0.084315 -0.386207 4 C -0.253765 0.032744 5 H 0.138480 0.006917 6 H 0.134308 0.028201 7 H 0.141107 -0.005458 8 H 0.134299 -0.012155 9 C 0.021428 -0.641450 10 C -0.025580 0.727942 11 H 0.131047 0.014252 12 H 0.123168 -0.025600 13 C -0.201243 0.487541 14 C -0.270502 -0.067576 15 H 0.136786 0.010519 16 H 0.151364 0.042617 17 H 0.134396 -0.016362 18 O -0.419336 -0.067814 19 O -0.402072 0.093255 20 C 0.201962 -0.001047 21 H 0.166244 -0.018301 22 H 0.158238 0.016208 23 H 0.130522 0.000584 24 H 0.125776 -0.000087 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.009552 -0.010933 2 C 0.014092 0.801728 3 C 0.046732 -0.371955 4 C 0.021641 0.015131 9 C 0.179666 -0.625241 10 C 0.140664 0.709640 13 C -0.066847 0.471179 14 C 0.017648 -0.014440 18 O -0.419336 -0.067814 19 O -0.402072 0.093255 20 C 0.458260 -0.000551 APT charges: 1 1 C -0.263236 2 C -0.109076 3 C -0.084315 4 C -0.253765 5 H 0.138480 6 H 0.134308 7 H 0.141107 8 H 0.134299 9 C 0.021428 10 C -0.025580 11 H 0.131047 12 H 0.123168 13 C -0.201243 14 C -0.270502 15 H 0.136786 16 H 0.151364 17 H 0.134396 18 O -0.419336 19 O -0.402072 20 C 0.201962 21 H 0.166244 22 H 0.158238 23 H 0.130522 24 H 0.125776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009552 2 C 0.014092 3 C 0.046732 4 C 0.021641 9 C 0.179666 10 C 0.140664 13 C -0.066847 14 C 0.017648 18 O -0.419336 19 O -0.402072 20 C 0.458260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4256 Y= -0.0489 Z= 0.2193 Tot= 0.4813 N-N= 3.894184754827D+02 E-N=-7.016791761341D+02 KE=-3.817294746397D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.772 -5.922 54.596 -11.018 1.808 48.698 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002381174 0.000654753 -0.002314498 2 6 -0.007250973 0.002111616 -0.005869652 3 6 0.015560174 0.004114270 0.006300131 4 6 -0.000543489 -0.000068748 -0.000150002 5 1 0.000244084 0.000141312 0.000085928 6 1 0.000172579 -0.000308763 -0.000707203 7 1 0.000141818 0.000033950 0.000096600 8 1 0.000008349 0.000064812 -0.000120026 9 6 0.000551445 0.019765048 0.007755977 10 6 -0.015251356 -0.030009184 -0.012556176 11 1 -0.000041593 -0.000080604 0.000003125 12 1 -0.002458809 0.001931042 -0.001477745 13 6 -0.001194024 0.001022036 0.001509748 14 6 -0.002991267 0.000525045 -0.000890941 15 1 0.000071524 0.000046860 0.000138793 16 1 -0.000422597 -0.000423288 0.000465680 17 1 -0.000105871 0.000091168 -0.000067001 18 8 0.006533925 -0.000409815 -0.002449433 19 8 0.000379866 0.001544413 0.002137670 20 6 -0.000254204 0.000953193 0.000674907 21 1 0.002978320 0.000904265 0.002461687 22 1 0.006286495 -0.002475019 0.004678951 23 1 -0.000262131 -0.000089557 0.000176835 24 1 0.000228911 -0.000038806 0.000116646 ------------------------------------------------------------------- Cartesian Forces: Max 0.030009184 RMS 0.005667773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016862738 RMS 0.002193962 Search for a saddle point. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05771 -0.01400 0.00076 0.00082 0.00137 Eigenvalues --- 0.00358 0.00494 0.00838 0.00953 0.01194 Eigenvalues --- 0.01371 0.01457 0.01531 0.01771 0.02011 Eigenvalues --- 0.02049 0.02339 0.02574 0.02789 0.02919 Eigenvalues --- 0.03215 0.03269 0.03413 0.03611 0.03682 Eigenvalues --- 0.03923 0.04169 0.04344 0.04501 0.04745 Eigenvalues --- 0.05003 0.05362 0.05573 0.06260 0.06767 Eigenvalues --- 0.07020 0.07709 0.09313 0.09789 0.10383 Eigenvalues --- 0.12371 0.14126 0.18158 0.19144 0.22034 Eigenvalues --- 0.22780 0.23216 0.24072 0.24708 0.25146 Eigenvalues --- 0.25490 0.25853 0.26076 0.26383 0.26511 Eigenvalues --- 0.27316 0.27680 0.28691 0.29946 0.31552 Eigenvalues --- 0.32809 0.33274 0.35305 0.38814 0.44411 Eigenvalues --- 0.52531 Eigenvectors required to have negative eigenvalues: R5 R9 D82 D78 D76 1 -0.81740 -0.24223 0.12904 -0.12602 0.11026 R16 R14 D77 D6 A57 1 0.10786 -0.09746 -0.09473 0.08717 -0.08683 RFO step: Lambda0=4.375197973D-04 Lambda=-2.64903741D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.02277119 RMS(Int)= 0.00387246 Iteration 2 RMS(Cart)= 0.00534722 RMS(Int)= 0.00034678 Iteration 3 RMS(Cart)= 0.00000868 RMS(Int)= 0.00034671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82360 -0.00151 0.00000 -0.00043 -0.00061 2.82299 R2 2.91528 -0.00051 0.00000 0.00024 0.00044 2.91572 R3 2.09723 -0.00204 0.00000 -0.00240 -0.00240 2.09483 R4 2.09783 -0.00024 0.00000 0.00007 0.00007 2.09790 R5 4.20881 -0.01103 0.00000 -0.05370 -0.05349 4.15532 R6 2.04317 -0.00137 0.00000 -0.00087 -0.00087 2.04230 R7 2.83279 -0.00197 0.00000 0.00070 0.00085 2.83364 R8 2.84647 -0.00090 0.00000 -0.00327 -0.00299 2.84348 R9 4.15740 0.01169 0.00000 0.25825 0.25773 4.41513 R10 2.06173 -0.00007 0.00000 -0.00137 -0.00137 2.06035 R11 2.57565 -0.00365 0.00000 -0.03427 -0.03406 2.54159 R12 2.09667 0.00108 0.00000 0.00203 0.00211 2.09878 R13 2.09722 -0.00005 0.00000 0.00087 0.00087 2.09809 R14 4.35330 -0.00283 0.00000 -0.03055 -0.03068 4.32262 R15 4.40767 0.00120 0.00000 0.04524 0.04532 4.45299 R16 2.76952 -0.01686 0.00000 -0.04544 -0.04561 2.72391 R17 2.66083 -0.00291 0.00000 0.00649 0.00646 2.66728 R18 2.02685 -0.00166 0.00000 -0.00025 -0.00025 2.02661 R19 2.62206 0.00103 0.00000 -0.00909 -0.00891 2.61315 R20 2.02299 -0.00073 0.00000 -0.00626 -0.00626 2.01673 R21 2.83120 -0.00250 0.00000 0.00568 0.00601 2.83720 R22 2.04415 0.00006 0.00000 0.00320 0.00320 2.04735 R23 2.09473 -0.00014 0.00000 -0.00108 -0.00108 2.09365 R24 2.10487 -0.00012 0.00000 -0.00040 -0.00040 2.10447 R25 2.73190 0.00038 0.00000 0.00390 0.00372 2.73562 R26 2.75053 -0.00350 0.00000 0.00104 0.00076 2.75129 R27 2.07425 0.00021 0.00000 -0.00051 -0.00051 2.07374 R28 2.07313 -0.00079 0.00000 -0.00026 -0.00025 2.07288 A1 1.96562 -0.00005 0.00000 0.00229 0.00230 1.96792 A2 1.90903 -0.00069 0.00000 -0.00600 -0.00613 1.90289 A3 1.91125 0.00027 0.00000 0.00368 0.00371 1.91496 A4 1.91560 0.00091 0.00000 0.00654 0.00674 1.92234 A5 1.91393 0.00010 0.00000 -0.00387 -0.00398 1.90996 A6 1.84448 -0.00057 0.00000 -0.00297 -0.00297 1.84151 A7 1.76610 0.00081 0.00000 0.01439 0.01460 1.78070 A8 2.05181 0.00025 0.00000 0.00145 0.00165 2.05346 A9 2.04143 0.00000 0.00000 -0.00540 -0.00596 2.03547 A10 1.67187 -0.00155 0.00000 -0.02918 -0.02941 1.64246 A11 1.74863 0.00049 0.00000 0.01677 0.01698 1.76561 A12 2.06280 -0.00012 0.00000 0.00296 0.00323 2.06603 A13 1.70409 -0.00176 0.00000 -0.03533 -0.03513 1.66895 A14 1.99793 -0.00020 0.00000 -0.00071 -0.00108 1.99685 A15 2.13618 0.00170 0.00000 0.01210 0.01087 2.14705 A16 1.62233 0.00274 0.00000 0.01231 0.01228 1.63461 A17 1.62811 -0.00211 0.00000 -0.03182 -0.03163 1.59649 A18 2.11557 -0.00116 0.00000 0.00413 0.00390 2.11947 A19 1.99190 -0.00148 0.00000 0.00200 0.00237 1.99427 A20 1.91532 -0.00083 0.00000 -0.01031 -0.01043 1.90489 A21 1.91271 0.00131 0.00000 0.00224 0.00208 1.91479 A22 1.90735 0.00172 0.00000 0.01521 0.01508 1.92243 A23 1.88320 -0.00052 0.00000 -0.01186 -0.01195 1.87125 A24 1.84762 -0.00009 0.00000 0.00285 0.00299 1.85061 A25 2.15319 0.00077 0.00000 0.01213 0.01204 2.16523 A26 2.14828 -0.00061 0.00000 -0.00142 -0.00154 2.14674 A27 1.86287 0.00437 0.00000 0.02793 0.02771 1.89058 A28 1.80836 -0.00168 0.00000 -0.01069 -0.01087 1.79750 A29 1.72369 -0.00540 0.00000 -0.04753 -0.04751 1.67617 A30 1.87566 0.00118 0.00000 0.00104 0.00134 1.87700 A31 2.19890 0.00099 0.00000 0.01625 0.01632 2.21522 A32 1.94774 -0.00028 0.00000 0.00504 0.00438 1.95212 A33 1.85744 -0.00148 0.00000 -0.02729 -0.02752 1.82992 A34 1.84628 -0.00165 0.00000 -0.01793 -0.01770 1.82858 A35 1.59171 -0.00088 0.00000 -0.04220 -0.04081 1.55090 A36 1.89438 0.00292 0.00000 0.01714 0.01656 1.91094 A37 2.23967 0.00082 0.00000 0.03663 0.03474 2.27441 A38 1.96535 -0.00141 0.00000 0.00240 0.00021 1.96556 A39 2.09638 -0.00040 0.00000 0.00459 0.00480 2.10117 A40 2.13920 0.00020 0.00000 0.00400 0.00389 2.14309 A41 2.04241 0.00011 0.00000 -0.00833 -0.00843 2.03397 A42 1.91316 0.00021 0.00000 0.00211 0.00243 1.91559 A43 1.94017 -0.00026 0.00000 -0.00207 -0.00217 1.93800 A44 1.92200 -0.00035 0.00000 -0.00079 -0.00088 1.92112 A45 1.92986 0.00005 0.00000 0.00358 0.00358 1.93344 A46 1.91400 0.00020 0.00000 -0.00356 -0.00377 1.91024 A47 1.84366 0.00014 0.00000 0.00058 0.00063 1.84429 A48 1.88833 0.00019 0.00000 -0.00674 -0.00694 1.88139 A49 1.88986 -0.00145 0.00000 -0.00827 -0.00793 1.88194 A50 1.86494 -0.00283 0.00000 -0.00233 -0.00249 1.86245 A51 1.88467 0.00181 0.00000 0.00550 0.00545 1.89012 A52 1.90712 -0.00045 0.00000 -0.00281 -0.00270 1.90442 A53 1.87846 -0.00018 0.00000 0.00081 0.00089 1.87935 A54 1.89601 0.00208 0.00000 -0.00212 -0.00220 1.89381 A55 2.02618 -0.00068 0.00000 0.00074 0.00079 2.02697 A56 1.03465 0.00003 0.00000 -0.00391 -0.00392 1.03074 A57 1.92965 -0.00149 0.00000 -0.00416 -0.00426 1.92539 A58 1.83364 0.00017 0.00000 0.02170 0.02175 1.85539 D1 -1.11518 -0.00042 0.00000 -0.02578 -0.02600 -1.14118 D2 -2.90704 0.00085 0.00000 -0.00036 -0.00047 -2.90751 D3 0.76342 0.00064 0.00000 0.00063 0.00059 0.76401 D4 1.01983 0.00022 0.00000 -0.02016 -0.02022 0.99961 D5 -0.77203 0.00149 0.00000 0.00526 0.00531 -0.76671 D6 2.89843 0.00127 0.00000 0.00625 0.00637 2.90481 D7 3.03354 -0.00071 0.00000 -0.02503 -0.02515 3.00839 D8 1.24168 0.00057 0.00000 0.00039 0.00038 1.24206 D9 -1.37105 0.00035 0.00000 0.00138 0.00144 -1.36961 D10 -0.05678 -0.00127 0.00000 -0.02717 -0.02713 -0.08391 D11 2.09059 -0.00071 0.00000 -0.01371 -0.01370 2.07689 D12 -2.17075 -0.00055 0.00000 -0.01486 -0.01484 -2.18559 D13 -2.18808 -0.00101 0.00000 -0.02573 -0.02570 -2.21378 D14 -0.04071 -0.00045 0.00000 -0.01227 -0.01226 -0.05297 D15 1.98113 -0.00029 0.00000 -0.01343 -0.01341 1.96772 D16 2.07618 -0.00089 0.00000 -0.02366 -0.02366 2.05252 D17 -2.05964 -0.00033 0.00000 -0.01020 -0.01022 -2.06986 D18 -0.03779 -0.00017 0.00000 -0.01136 -0.01137 -0.04916 D19 -1.59786 0.00057 0.00000 0.01255 0.01262 -1.58524 D20 0.56680 0.00065 0.00000 0.01575 0.01587 0.58267 D21 2.62931 0.00091 0.00000 0.01287 0.01295 2.64225 D22 1.01143 0.00068 0.00000 0.00738 0.00764 1.01907 D23 -0.96576 -0.00163 0.00000 -0.00014 0.00004 -0.96571 D24 -2.97055 0.00097 0.00000 0.01358 0.01329 -2.95726 D25 3.09907 0.00068 0.00000 0.00387 0.00412 3.10319 D26 1.12187 -0.00162 0.00000 -0.00365 -0.00347 1.11840 D27 -0.88292 0.00098 0.00000 0.01007 0.00977 -0.87314 D28 -1.08897 0.00025 0.00000 0.00289 0.00316 -1.08582 D29 -3.06617 -0.00205 0.00000 -0.00463 -0.00444 -3.07060 D30 1.21223 0.00055 0.00000 0.00909 0.00881 1.22103 D31 -0.92349 -0.00025 0.00000 0.00735 0.00743 -0.91606 D32 -3.06235 -0.00028 0.00000 0.00276 0.00268 -3.05967 D33 1.18370 -0.00009 0.00000 0.00379 0.00376 1.18746 D34 0.96531 0.00099 0.00000 0.03234 0.03261 0.99792 D35 -1.17355 0.00096 0.00000 0.02775 0.02786 -1.14569 D36 3.07250 0.00116 0.00000 0.02878 0.02894 3.10144 D37 2.75038 -0.00057 0.00000 0.00884 0.00901 2.75939 D38 0.61152 -0.00061 0.00000 0.00425 0.00426 0.61578 D39 -1.42561 -0.00041 0.00000 0.00527 0.00534 -1.42027 D40 1.22790 -0.00268 0.00000 -0.01616 -0.01615 1.21175 D41 -0.92380 -0.00186 0.00000 -0.01575 -0.01582 -0.93962 D42 -2.92503 -0.00236 0.00000 -0.02064 -0.02063 -2.94566 D43 2.91710 -0.00050 0.00000 -0.01932 -0.01924 2.89785 D44 0.76540 0.00032 0.00000 -0.01891 -0.01891 0.74649 D45 -1.23583 -0.00018 0.00000 -0.02380 -0.02372 -1.25956 D46 -0.49703 0.00063 0.00000 0.04285 0.04307 -0.45396 D47 -2.64873 0.00145 0.00000 0.04326 0.04340 -2.60533 D48 1.63323 0.00095 0.00000 0.03836 0.03858 1.67181 D49 -1.15019 -0.00013 0.00000 0.00657 0.00619 -1.14400 D50 0.86267 0.00176 0.00000 0.00546 0.00511 0.86778 D51 2.85094 -0.00025 0.00000 -0.00812 -0.00895 2.84199 D52 3.12275 -0.00019 0.00000 0.00942 0.00953 3.13228 D53 -1.14757 0.00170 0.00000 0.00831 0.00845 -1.13913 D54 0.84070 -0.00031 0.00000 -0.00528 -0.00561 0.83509 D55 1.00192 0.00091 0.00000 0.00709 0.00752 1.00944 D56 3.01477 0.00280 0.00000 0.00598 0.00644 3.02121 D57 -1.28014 0.00079 0.00000 -0.00761 -0.00762 -1.28776 D58 0.33686 0.00020 0.00000 -0.03653 -0.03672 0.30014 D59 -2.91746 -0.00077 0.00000 -0.03428 -0.03444 -2.95190 D60 -1.42923 0.00338 0.00000 0.02453 0.02456 -1.40467 D61 1.59964 0.00241 0.00000 0.02677 0.02684 1.62648 D62 -3.09526 0.00160 0.00000 0.02913 0.02920 -3.06606 D63 -0.06639 0.00063 0.00000 0.03137 0.03148 -0.03491 D64 -0.48947 0.00116 0.00000 0.02031 0.02024 -0.46923 D65 1.70699 -0.00009 0.00000 0.02630 0.02647 1.73346 D66 -2.55213 0.00009 0.00000 0.02138 0.02149 -2.53064 D67 -0.59413 -0.00017 0.00000 -0.00356 -0.00359 -0.59772 D68 1.07674 0.00087 0.00000 0.02369 0.02378 1.10053 D69 0.55998 -0.00081 0.00000 -0.00994 -0.00997 0.55001 D70 -1.27713 0.00102 0.00000 0.00715 0.00736 -1.26977 D71 0.08016 -0.00039 0.00000 -0.00549 -0.00553 0.07463 D72 -1.89993 0.00088 0.00000 0.02066 0.02090 -1.87903 D73 1.91478 -0.00250 0.00000 -0.06908 -0.07011 1.84467 D74 2.01092 0.00018 0.00000 -0.00464 -0.00471 2.00622 D75 0.03083 0.00145 0.00000 0.02151 0.02172 0.05255 D76 -2.43764 -0.00193 0.00000 -0.06823 -0.06929 -2.50693 D77 -1.91846 0.00243 0.00000 0.02427 0.02446 -1.89400 D78 2.38463 0.00370 0.00000 0.05042 0.05089 2.43552 D79 -0.08384 0.00032 0.00000 -0.03932 -0.04012 -0.12396 D80 1.85784 0.00362 0.00000 0.01599 0.01572 1.87356 D81 -0.11009 -0.00100 0.00000 -0.01097 -0.01100 -0.12109 D82 -2.58698 -0.00341 0.00000 -0.04120 -0.04152 -2.62850 D83 -1.92698 -0.00007 0.00000 0.00938 0.00979 -1.91719 D84 0.06047 -0.00124 0.00000 -0.02297 -0.02311 0.03735 D85 2.64370 0.00218 0.00000 0.06480 0.06383 2.70753 D86 0.35807 -0.00005 0.00000 0.01412 0.01409 0.37216 D87 2.50305 -0.00020 0.00000 0.01533 0.01541 2.51846 D88 -1.75397 0.00012 0.00000 0.01601 0.01602 -1.73795 D89 -2.67691 0.00086 0.00000 0.01127 0.01122 -2.66568 D90 -0.53192 0.00071 0.00000 0.01248 0.01255 -0.51938 D91 1.49424 0.00103 0.00000 0.01316 0.01315 1.50740 D92 0.14617 -0.00002 0.00000 -0.00323 -0.00327 0.14290 D93 2.16258 -0.00077 0.00000 -0.00077 -0.00082 2.16176 D94 -1.90214 -0.00069 0.00000 0.00202 0.00208 -1.90006 D95 -0.12704 0.00103 0.00000 0.01658 0.01639 -0.11065 D96 -2.14761 0.00043 0.00000 0.01098 0.01089 -2.13672 D97 1.92857 0.00005 0.00000 0.01091 0.01075 1.93932 D98 0.51268 -0.00242 0.00000 -0.01828 -0.01819 0.49449 D99 1.60091 -0.00251 0.00000 -0.01679 -0.01696 1.58394 D100 -1.51594 0.00004 0.00000 -0.01278 -0.01254 -1.52848 D101 -0.42772 -0.00004 0.00000 -0.01129 -0.01131 -0.43903 D102 2.64845 -0.00087 0.00000 -0.01270 -0.01255 2.63591 D103 -2.54650 -0.00095 0.00000 -0.01121 -0.01132 -2.55782 Item Value Threshold Converged? Maximum Force 0.016863 0.000450 NO RMS Force 0.002194 0.000300 NO Maximum Displacement 0.126161 0.001800 NO RMS Displacement 0.026347 0.001200 NO Predicted change in Energy=-8.287637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813321 -0.737541 1.452086 2 6 0 1.076669 -1.314954 0.099729 3 6 0 1.127204 1.425966 0.120339 4 6 0 0.779207 0.805003 1.446023 5 1 0 -0.145991 -1.139067 1.835943 6 1 0 1.588326 -1.087034 2.166005 7 1 0 -0.223514 1.148415 1.777854 8 1 0 1.500644 1.198420 2.192637 9 6 0 -0.719907 -0.710039 -1.014526 10 6 0 -0.814156 0.727795 -0.976192 11 1 0 0.876549 2.483905 0.038649 12 1 0 0.900293 -2.372369 -0.037241 13 6 0 1.903862 0.816531 -0.793056 14 6 0 2.155176 -0.661424 -0.711573 15 1 0 2.215770 -1.106222 -1.724467 16 1 0 3.149053 -0.843278 -0.243254 17 1 0 2.292905 1.326273 -1.666319 18 8 0 -1.770850 -1.226481 -0.226464 19 8 0 -1.847109 1.100166 -0.135637 20 6 0 -2.417241 -0.112283 0.434118 21 1 0 -0.620780 1.452884 -1.734995 22 1 0 -0.529524 -1.320467 -1.875483 23 1 0 -3.484015 -0.131425 0.177487 24 1 0 -2.177045 -0.140563 1.504047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493864 0.000000 3 C 2.559851 2.741463 0.000000 4 C 1.542933 2.528875 1.504704 0.000000 5 H 1.108534 2.130792 3.338220 2.188021 0.000000 6 H 1.110161 2.140850 3.273003 2.180104 1.766212 7 H 2.176691 3.251887 2.156115 1.110628 2.289532 8 H 2.183752 3.298040 2.117936 1.110262 2.881403 9 C 2.904431 2.198902 3.043396 3.255303 2.939152 10 C 3.269927 2.984233 2.336386 2.900326 3.440889 11 H 3.518454 3.804617 1.090292 2.192918 4.171544 12 H 2.213215 1.080738 3.808368 3.508621 2.474785 13 C 2.940252 2.454494 1.344953 2.505685 3.864957 14 C 2.547114 1.499496 2.471032 2.949393 3.466028 15 H 3.491887 2.160742 3.316664 3.970957 4.272647 16 H 2.888080 2.152880 3.060970 3.344646 3.907412 17 H 4.021561 3.402093 2.135637 3.499954 4.928687 18 O 3.120021 2.867507 3.943915 3.664277 2.627038 19 O 3.602210 3.799563 3.003034 3.079984 3.434398 20 C 3.444377 3.710208 3.876565 3.476009 2.859715 21 H 4.124572 3.729406 2.549204 3.535334 4.437930 22 H 3.635347 2.545849 3.777691 4.154852 3.735597 23 H 4.523170 4.712391 4.867450 4.545452 3.861116 24 H 3.049815 3.733358 3.909824 3.104334 2.287432 6 7 8 9 10 6 H 0.000000 7 H 2.903560 0.000000 8 H 2.287291 1.774054 0.000000 9 C 3.947890 3.390818 4.342690 0.000000 10 C 4.351887 2.847902 3.952374 1.441430 0.000000 11 H 4.217094 2.453264 2.584885 3.722785 2.640512 12 H 2.641924 4.117455 4.252447 2.518626 3.664967 13 C 3.532586 3.353424 3.036904 3.043621 2.725625 14 C 2.963599 3.889850 3.510252 2.891409 3.288903 15 H 3.940790 4.826981 4.600704 3.046174 3.619942 16 H 2.880940 4.407486 3.580412 3.947336 4.325794 17 H 4.583361 4.269231 3.941519 3.694380 3.238561 18 O 4.126429 3.471552 4.736546 1.411466 2.301424 19 O 4.677992 2.509947 4.078966 2.306485 1.382818 20 C 4.471480 2.864860 4.490005 2.310157 2.294469 21 H 5.152585 3.548327 4.471183 2.281916 1.067206 22 H 4.568742 4.419943 5.197689 1.072434 2.255020 23 H 5.531368 3.850977 5.538604 3.065287 3.032719 24 H 3.938530 2.356421 3.973969 2.964922 2.960253 11 12 13 14 15 11 H 0.000000 12 H 4.856925 0.000000 13 C 2.127732 3.427461 0.000000 14 C 3.477185 2.226385 1.501382 0.000000 15 H 4.217951 2.486029 2.159119 1.107913 0.000000 16 H 4.039046 2.727175 2.146567 1.113636 1.770353 17 H 2.500619 4.274719 1.083412 2.209400 2.434413 18 O 4.565739 2.912709 4.242456 3.996036 4.260471 19 O 3.059971 4.429041 3.818695 4.410577 4.888713 20 C 4.212557 4.041807 4.587001 4.745647 5.206937 21 H 2.539845 4.452931 2.768756 3.636430 3.820360 22 H 4.484884 2.555388 3.414641 2.999440 2.757778 23 H 5.086624 4.928498 5.556059 5.733394 6.087298 24 H 4.284817 4.102016 4.779802 4.893711 5.536481 16 17 18 19 20 16 H 0.000000 17 H 2.732226 0.000000 18 O 4.934833 5.010374 0.000000 19 O 5.361921 4.419710 2.329667 0.000000 20 C 5.654805 5.354135 1.447628 1.455919 0.000000 21 H 4.659323 2.917244 3.282884 2.046030 3.222122 22 H 4.052630 3.874931 2.066153 3.259227 3.218298 23 H 6.684411 6.236771 2.072983 2.072274 1.097375 24 H 5.649265 5.673032 2.082997 2.082505 1.096923 21 22 23 24 21 H 0.000000 22 H 2.778406 0.000000 23 H 3.790215 3.789132 0.000000 24 H 3.930957 3.940523 1.862260 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808217 -0.691761 1.479485 2 6 0 1.048176 -1.333433 0.151967 3 6 0 1.163552 1.403809 0.052895 4 6 0 0.810487 0.849441 1.406467 5 1 0 -0.157536 -1.053215 1.886328 6 1 0 1.579844 -1.028371 2.203187 7 1 0 -0.181447 1.230792 1.729163 8 1 0 1.546335 1.257528 2.130810 9 6 0 -0.741546 -0.734672 -0.976551 10 6 0 -0.801546 0.705313 -1.000287 11 1 0 0.937365 2.462895 -0.073249 12 1 0 0.845910 -2.391278 0.062255 13 6 0 1.919049 0.736932 -0.837835 14 6 0 2.135978 -0.741679 -0.693612 15 1 0 2.178804 -1.231326 -1.686528 16 1 0 3.128611 -0.926742 -0.223913 17 1 0 2.313760 1.198863 -1.734832 18 8 0 -1.798722 -1.191174 -0.160328 19 8 0 -1.819380 1.138380 -0.170435 20 6 0 -2.413885 -0.034235 0.455056 21 1 0 -0.596542 1.391968 -1.791114 22 1 0 -0.571793 -1.386254 -1.811260 23 1 0 -3.482622 -0.038995 0.206038 24 1 0 -2.166773 -0.021800 1.523710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8347369 1.0120501 0.9526785 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 388.8183917423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 0.022934 -0.003060 0.010066 Ang= 2.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.3505 S= 0.7651 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.161483408178E-01 A.U. after 20 cycles NFock= 19 Conv=0.83D-08 -V/T= 0.9996 = 0.0000 = 0.0000 = 0.5000 = 1.2039 S= 0.7058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.2039, after 0.8070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001515819 0.000378779 -0.001710491 2 6 -0.007235309 0.003206038 -0.006094243 3 6 0.016207588 0.008398029 0.011350331 4 6 -0.001945901 -0.000759384 0.000130995 5 1 -0.000533452 0.000572937 0.000689727 6 1 0.000374489 -0.000592155 -0.000940813 7 1 0.000934436 0.000775389 -0.001176112 8 1 -0.000379622 -0.000269738 0.000539201 9 6 0.002198768 0.011419248 0.006416279 10 6 -0.018382188 -0.022521457 -0.014593278 11 1 -0.000936377 0.000073735 -0.000106570 12 1 -0.001383424 0.001229705 -0.000854414 13 6 -0.000357920 -0.002361649 -0.003012887 14 6 -0.001835690 0.000184299 -0.000712254 15 1 0.000109422 0.000451267 -0.000062483 16 1 -0.000414108 -0.000696373 0.000395878 17 1 0.000012089 -0.000006733 -0.000206641 18 8 0.004781178 -0.000331647 -0.001360187 19 8 0.000172881 0.002057186 0.002939085 20 6 -0.000326032 -0.000332175 0.000996879 21 1 0.005598101 0.001835837 0.003224044 22 1 0.004892875 -0.002271520 0.003845290 23 1 -0.000124320 -0.000455516 -0.000002052 24 1 0.000088335 0.000015899 0.000304715 ------------------------------------------------------------------- Cartesian Forces: Max 0.022521457 RMS 0.005224061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011736780 RMS 0.001790384 Search for a saddle point. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05724 -0.00471 0.00076 0.00083 0.00137 Eigenvalues --- 0.00360 0.00499 0.00838 0.00958 0.01201 Eigenvalues --- 0.01405 0.01460 0.01533 0.01772 0.01995 Eigenvalues --- 0.02042 0.02335 0.02581 0.02788 0.02919 Eigenvalues --- 0.03214 0.03268 0.03416 0.03609 0.03683 Eigenvalues --- 0.03923 0.04167 0.04345 0.04500 0.04740 Eigenvalues --- 0.05051 0.05367 0.05574 0.06260 0.06767 Eigenvalues --- 0.07020 0.07711 0.09313 0.09803 0.10382 Eigenvalues --- 0.12367 0.14140 0.18160 0.19145 0.22039 Eigenvalues --- 0.22779 0.23214 0.24073 0.24715 0.25146 Eigenvalues --- 0.25491 0.25853 0.26077 0.26387 0.26511 Eigenvalues --- 0.27317 0.27696 0.28691 0.29950 0.31549 Eigenvalues --- 0.32806 0.33277 0.35318 0.38922 0.44407 Eigenvalues --- 0.53064 Eigenvectors required to have negative eigenvalues: R5 R9 D82 D78 R14 1 -0.82692 -0.20066 0.12557 -0.12281 -0.10197 R16 D76 D77 D6 A27 1 0.10144 0.10100 -0.09521 0.08846 0.08786 RFO step: Lambda0=5.463000125D-04 Lambda=-2.04889901D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.02240354 RMS(Int)= 0.00420632 Iteration 2 RMS(Cart)= 0.00578920 RMS(Int)= 0.00040395 Iteration 3 RMS(Cart)= 0.00001015 RMS(Int)= 0.00040387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82299 -0.00050 0.00000 -0.00104 -0.00125 2.82175 R2 2.91572 -0.00012 0.00000 0.00037 0.00056 2.91628 R3 2.09483 -0.00128 0.00000 -0.00091 -0.00093 2.09390 R4 2.09790 -0.00016 0.00000 0.00039 0.00039 2.09829 R5 4.15532 -0.00948 0.00000 -0.03023 -0.03007 4.12525 R6 2.04230 -0.00087 0.00000 -0.00035 -0.00035 2.04195 R7 2.83364 -0.00101 0.00000 -0.00042 -0.00030 2.83334 R8 2.84348 -0.00032 0.00000 -0.00280 -0.00252 2.84096 R9 4.41513 0.01174 0.00000 0.26303 0.26255 4.67768 R10 2.06035 0.00029 0.00000 -0.00130 -0.00130 2.05905 R11 2.54159 0.00182 0.00000 -0.02100 -0.02070 2.52090 R12 2.09878 0.00056 0.00000 0.00042 0.00048 2.09926 R13 2.09809 0.00002 0.00000 0.00106 0.00106 2.09915 R14 4.32262 -0.00273 0.00000 -0.03186 -0.03202 4.29060 R15 4.45299 0.00192 0.00000 0.05130 0.05139 4.50437 R16 2.72391 -0.01005 0.00000 -0.03673 -0.03689 2.68702 R17 2.66728 -0.00168 0.00000 0.00437 0.00436 2.67165 R18 2.02661 -0.00093 0.00000 -0.00034 -0.00034 2.02627 R19 2.61315 0.00165 0.00000 -0.00558 -0.00536 2.60779 R20 2.01673 -0.00003 0.00000 -0.00544 -0.00544 2.01129 R21 2.83720 -0.00195 0.00000 0.00425 0.00465 2.84185 R22 2.04735 0.00017 0.00000 0.00256 0.00256 2.04992 R23 2.09365 -0.00012 0.00000 -0.00085 -0.00085 2.09280 R24 2.10447 -0.00009 0.00000 -0.00003 -0.00003 2.10444 R25 2.73562 0.00066 0.00000 0.00266 0.00246 2.73808 R26 2.75129 -0.00195 0.00000 0.00220 0.00189 2.75317 R27 2.07374 0.00013 0.00000 -0.00051 -0.00051 2.07323 R28 2.07288 -0.00053 0.00000 0.00004 0.00007 2.07296 A1 1.96792 0.00046 0.00000 0.00439 0.00441 1.97233 A2 1.90289 -0.00063 0.00000 -0.00371 -0.00387 1.89902 A3 1.91496 0.00001 0.00000 -0.00001 0.00003 1.91500 A4 1.92234 0.00051 0.00000 0.00382 0.00403 1.92638 A5 1.90996 -0.00003 0.00000 -0.00320 -0.00331 1.90665 A6 1.84151 -0.00037 0.00000 -0.00170 -0.00171 1.83980 A7 1.78070 0.00081 0.00000 0.01351 0.01373 1.79443 A8 2.05346 0.00010 0.00000 0.00021 0.00039 2.05385 A9 2.03547 0.00014 0.00000 -0.00255 -0.00309 2.03238 A10 1.64246 -0.00158 0.00000 -0.02737 -0.02758 1.61488 A11 1.76561 0.00082 0.00000 0.01405 0.01416 1.77977 A12 2.06603 -0.00028 0.00000 0.00221 0.00250 2.06853 A13 1.66895 -0.00165 0.00000 -0.03446 -0.03433 1.63463 A14 1.99685 -0.00006 0.00000 -0.00006 -0.00037 1.99647 A15 2.14705 0.00093 0.00000 0.00842 0.00692 2.15396 A16 1.63461 0.00231 0.00000 0.01495 0.01487 1.64948 A17 1.59649 -0.00239 0.00000 -0.03792 -0.03769 1.55880 A18 2.11947 -0.00046 0.00000 0.00430 0.00408 2.12355 A19 1.99427 -0.00101 0.00000 0.00364 0.00402 1.99828 A20 1.90489 -0.00056 0.00000 -0.00640 -0.00652 1.89837 A21 1.91479 0.00078 0.00000 -0.00098 -0.00114 1.91365 A22 1.92243 0.00128 0.00000 0.00947 0.00931 1.93174 A23 1.87125 -0.00037 0.00000 -0.00730 -0.00739 1.86386 A24 1.85061 -0.00004 0.00000 0.00145 0.00158 1.85218 A25 2.16523 0.00087 0.00000 0.01442 0.01431 2.17954 A26 2.14674 -0.00057 0.00000 -0.00333 -0.00353 2.14320 A27 1.89058 0.00336 0.00000 0.02038 0.02007 1.91064 A28 1.79750 -0.00112 0.00000 -0.01166 -0.01180 1.78570 A29 1.67617 -0.00462 0.00000 -0.04531 -0.04515 1.63102 A30 1.87700 0.00055 0.00000 0.00207 0.00244 1.87945 A31 2.21522 0.00123 0.00000 0.01941 0.01927 2.23449 A32 1.95212 -0.00018 0.00000 0.00430 0.00354 1.95566 A33 1.82992 -0.00151 0.00000 -0.02316 -0.02333 1.80658 A34 1.82858 -0.00146 0.00000 -0.02036 -0.02012 1.80846 A35 1.55090 -0.00140 0.00000 -0.05421 -0.05261 1.49829 A36 1.91094 0.00193 0.00000 0.01296 0.01222 1.92316 A37 2.27441 0.00121 0.00000 0.03621 0.03366 2.30806 A38 1.96556 -0.00085 0.00000 0.00531 0.00262 1.96818 A39 2.10117 -0.00068 0.00000 0.00603 0.00624 2.10742 A40 2.14309 0.00052 0.00000 0.00171 0.00159 2.14468 A41 2.03397 0.00011 0.00000 -0.00695 -0.00707 2.02690 A42 1.91559 0.00051 0.00000 0.00301 0.00326 1.91885 A43 1.93800 -0.00013 0.00000 -0.00037 -0.00046 1.93754 A44 1.92112 -0.00047 0.00000 -0.00254 -0.00260 1.91852 A45 1.93344 -0.00010 0.00000 0.00195 0.00198 1.93542 A46 1.91024 0.00002 0.00000 -0.00274 -0.00294 1.90730 A47 1.84429 0.00015 0.00000 0.00047 0.00051 1.84479 A48 1.88139 0.00032 0.00000 -0.00577 -0.00593 1.87547 A49 1.88194 -0.00115 0.00000 -0.00724 -0.00679 1.87514 A50 1.86245 -0.00166 0.00000 -0.00138 -0.00158 1.86087 A51 1.89012 0.00122 0.00000 0.00274 0.00268 1.89280 A52 1.90442 -0.00038 0.00000 -0.00001 0.00015 1.90457 A53 1.87935 -0.00011 0.00000 0.00227 0.00236 1.88171 A54 1.89381 0.00115 0.00000 -0.00514 -0.00521 1.88860 A55 2.02697 -0.00037 0.00000 0.00131 0.00135 2.02832 A56 1.03074 -0.00004 0.00000 -0.00410 -0.00411 1.02662 A57 1.92539 -0.00124 0.00000 -0.00331 -0.00340 1.92199 A58 1.85539 0.00058 0.00000 0.02118 0.02122 1.87661 D1 -1.14118 -0.00083 0.00000 -0.02852 -0.02873 -1.16991 D2 -2.90751 0.00052 0.00000 -0.00425 -0.00436 -2.91186 D3 0.76401 0.00068 0.00000 -0.00468 -0.00475 0.75926 D4 0.99961 -0.00033 0.00000 -0.02332 -0.02337 0.97625 D5 -0.76671 0.00103 0.00000 0.00095 0.00101 -0.76571 D6 2.90481 0.00119 0.00000 0.00052 0.00061 2.90542 D7 3.00839 -0.00112 0.00000 -0.02743 -0.02753 2.98085 D8 1.24206 0.00024 0.00000 -0.00316 -0.00316 1.23890 D9 -1.36961 0.00040 0.00000 -0.00359 -0.00356 -1.37316 D10 -0.08391 -0.00134 0.00000 -0.02541 -0.02538 -0.10930 D11 2.07689 -0.00082 0.00000 -0.01532 -0.01534 2.06156 D12 -2.18559 -0.00074 0.00000 -0.01774 -0.01774 -2.20334 D13 -2.21378 -0.00121 0.00000 -0.02645 -0.02641 -2.24019 D14 -0.05297 -0.00069 0.00000 -0.01636 -0.01636 -0.06933 D15 1.96772 -0.00062 0.00000 -0.01879 -0.01876 1.94896 D16 2.05252 -0.00103 0.00000 -0.02472 -0.02472 2.02780 D17 -2.06986 -0.00051 0.00000 -0.01464 -0.01467 -2.08453 D18 -0.04916 -0.00044 0.00000 -0.01706 -0.01708 -0.06624 D19 -1.58524 0.00047 0.00000 0.01325 0.01332 -1.57193 D20 0.58267 0.00096 0.00000 0.01880 0.01891 0.60158 D21 2.64225 0.00097 0.00000 0.01601 0.01609 2.65834 D22 1.01907 0.00058 0.00000 0.00822 0.00847 1.02754 D23 -0.96571 -0.00086 0.00000 0.00319 0.00333 -0.96238 D24 -2.95726 0.00097 0.00000 0.01483 0.01460 -2.94266 D25 3.10319 0.00040 0.00000 0.00337 0.00362 3.10681 D26 1.11840 -0.00104 0.00000 -0.00166 -0.00152 1.11689 D27 -0.87314 0.00078 0.00000 0.00998 0.00976 -0.86339 D28 -1.08582 -0.00015 0.00000 0.00106 0.00140 -1.08442 D29 -3.07060 -0.00159 0.00000 -0.00396 -0.00374 -3.07434 D30 1.22103 0.00023 0.00000 0.00767 0.00753 1.22857 D31 -0.91606 -0.00010 0.00000 0.01178 0.01188 -0.90419 D32 -3.05967 -0.00023 0.00000 0.00749 0.00742 -3.05226 D33 1.18746 -0.00004 0.00000 0.00869 0.00866 1.19612 D34 0.99792 0.00141 0.00000 0.03525 0.03556 1.03348 D35 -1.14569 0.00127 0.00000 0.03096 0.03110 -1.11459 D36 3.10144 0.00146 0.00000 0.03216 0.03234 3.13379 D37 2.75939 -0.00006 0.00000 0.01198 0.01216 2.77155 D38 0.61578 -0.00019 0.00000 0.00769 0.00770 0.62348 D39 -1.42027 0.00000 0.00000 0.00889 0.00894 -1.41133 D40 1.21175 -0.00230 0.00000 -0.01606 -0.01595 1.19579 D41 -0.93962 -0.00181 0.00000 -0.01767 -0.01762 -0.95724 D42 -2.94566 -0.00223 0.00000 -0.02023 -0.02016 -2.96582 D43 2.89785 -0.00052 0.00000 -0.01564 -0.01555 2.88230 D44 0.74649 -0.00003 0.00000 -0.01725 -0.01722 0.72927 D45 -1.25956 -0.00044 0.00000 -0.01981 -0.01976 -1.27931 D46 -0.45396 0.00153 0.00000 0.05103 0.05120 -0.40277 D47 -2.60533 0.00201 0.00000 0.04942 0.04953 -2.55580 D48 1.67181 0.00160 0.00000 0.04686 0.04699 1.71880 D49 -1.14400 0.00031 0.00000 0.00754 0.00716 -1.13684 D50 0.86778 0.00123 0.00000 0.00385 0.00338 0.87115 D51 2.84199 -0.00018 0.00000 -0.00758 -0.00845 2.83354 D52 3.13228 0.00025 0.00000 0.00954 0.00971 -3.14119 D53 -1.13913 0.00117 0.00000 0.00584 0.00593 -1.13320 D54 0.83509 -0.00024 0.00000 -0.00558 -0.00590 0.82919 D55 1.00944 0.00077 0.00000 0.00763 0.00816 1.01760 D56 3.02121 0.00168 0.00000 0.00393 0.00438 3.02559 D57 -1.28776 0.00027 0.00000 -0.00749 -0.00745 -1.29521 D58 0.30014 -0.00071 0.00000 -0.04665 -0.04684 0.25329 D59 -2.95190 -0.00125 0.00000 -0.03827 -0.03838 -2.99028 D60 -1.40467 0.00274 0.00000 0.01866 0.01861 -1.38606 D61 1.62648 0.00221 0.00000 0.02705 0.02707 1.65355 D62 -3.06606 0.00154 0.00000 0.02412 0.02414 -3.04192 D63 -0.03491 0.00100 0.00000 0.03250 0.03261 -0.00230 D64 -0.46923 0.00136 0.00000 0.02665 0.02654 -0.44269 D65 1.73346 0.00057 0.00000 0.03337 0.03353 1.76700 D66 -2.53064 0.00075 0.00000 0.03027 0.03034 -2.50031 D67 -0.59772 -0.00034 0.00000 -0.00435 -0.00440 -0.60212 D68 1.10053 0.00103 0.00000 0.02176 0.02182 1.12235 D69 0.55001 -0.00086 0.00000 -0.01507 -0.01510 0.53490 D70 -1.26977 0.00092 0.00000 0.00096 0.00116 -1.26861 D71 0.07463 -0.00068 0.00000 -0.00694 -0.00693 0.06771 D72 -1.87903 0.00090 0.00000 0.02211 0.02229 -1.85674 D73 1.84467 -0.00347 0.00000 -0.08724 -0.08836 1.75632 D74 2.00622 -0.00016 0.00000 -0.00994 -0.00999 1.99623 D75 0.05255 0.00143 0.00000 0.01911 0.01923 0.07178 D76 -2.50693 -0.00295 0.00000 -0.09024 -0.09142 -2.59835 D77 -1.89400 0.00185 0.00000 0.02492 0.02528 -1.86872 D78 2.43552 0.00344 0.00000 0.05396 0.05450 2.49002 D79 -0.12396 -0.00094 0.00000 -0.05538 -0.05615 -0.18011 D80 1.87356 0.00263 0.00000 0.01051 0.01018 1.88374 D81 -0.12109 -0.00085 0.00000 -0.00789 -0.00793 -0.12902 D82 -2.62850 -0.00315 0.00000 -0.04440 -0.04465 -2.67315 D83 -1.91719 0.00023 0.00000 0.00884 0.00923 -1.90796 D84 0.03735 -0.00138 0.00000 -0.02205 -0.02209 0.01527 D85 2.70753 0.00271 0.00000 0.07717 0.07607 2.78359 D86 0.37216 0.00017 0.00000 0.01685 0.01683 0.38898 D87 2.51846 0.00028 0.00000 0.01975 0.01984 2.53830 D88 -1.73795 0.00042 0.00000 0.01982 0.01985 -1.71810 D89 -2.66568 0.00064 0.00000 0.00849 0.00845 -2.65724 D90 -0.51938 0.00076 0.00000 0.01140 0.01146 -0.50792 D91 1.50740 0.00089 0.00000 0.01147 0.01147 1.51887 D92 0.14290 -0.00012 0.00000 -0.00561 -0.00561 0.13729 D93 2.16176 -0.00049 0.00000 -0.00232 -0.00236 2.15939 D94 -1.90006 -0.00038 0.00000 0.00120 0.00128 -1.89877 D95 -0.11065 0.00104 0.00000 0.01693 0.01675 -0.09391 D96 -2.13672 0.00051 0.00000 0.01334 0.01328 -2.12344 D97 1.93932 0.00030 0.00000 0.01355 0.01343 1.95275 D98 0.49449 -0.00195 0.00000 -0.01614 -0.01607 0.47841 D99 1.58394 -0.00201 0.00000 -0.01539 -0.01556 1.56838 D100 -1.52848 -0.00039 0.00000 -0.01168 -0.01144 -1.53992 D101 -0.43903 -0.00046 0.00000 -0.01093 -0.01093 -0.44996 D102 2.63591 -0.00089 0.00000 -0.01156 -0.01140 2.62450 D103 -2.55782 -0.00095 0.00000 -0.01080 -0.01089 -2.56872 Item Value Threshold Converged? Maximum Force 0.011737 0.000450 NO RMS Force 0.001790 0.000300 NO Maximum Displacement 0.131364 0.001800 NO RMS Displacement 0.026085 0.001200 NO Predicted change in Energy=-7.591522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806193 -0.723891 1.444631 2 6 0 1.056797 -1.297696 0.089049 3 6 0 1.190460 1.452595 0.148231 4 6 0 0.800308 0.819295 1.454692 5 1 0 -0.157583 -1.115811 1.825808 6 1 0 1.576054 -1.091545 2.155304 7 1 0 -0.203027 1.170805 1.776901 8 1 0 1.516984 1.190495 2.217918 9 6 0 -0.733780 -0.721898 -1.018984 10 6 0 -0.859746 0.694411 -1.013245 11 1 0 0.946063 2.511611 0.070848 12 1 0 0.864179 -2.351358 -0.053415 13 6 0 1.924619 0.833736 -0.777827 14 6 0 2.143105 -0.652971 -0.718586 15 1 0 2.191201 -1.085950 -1.736766 16 1 0 3.134387 -0.860788 -0.255638 17 1 0 2.316182 1.339674 -1.653857 18 8 0 -1.769284 -1.248429 -0.213219 19 8 0 -1.876076 1.078711 -0.162516 20 6 0 -2.428952 -0.131168 0.431730 21 1 0 -0.628878 1.436235 -1.740699 22 1 0 -0.504649 -1.361308 -1.848671 23 1 0 -3.497128 -0.168748 0.184288 24 1 0 -2.178580 -0.133793 1.499734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493203 0.000000 3 C 2.562305 2.754174 0.000000 4 C 1.543230 2.532276 1.503372 0.000000 5 H 1.108044 2.127001 3.350850 2.190871 0.000000 6 H 1.110366 2.140453 3.263384 2.178061 1.764838 7 H 2.172280 3.244919 2.161893 1.110882 2.287590 8 H 2.183592 3.306804 2.111615 1.110823 2.876973 9 C 2.905325 2.182990 3.129458 3.293596 2.929165 10 C 3.290606 2.976018 2.475321 2.976926 3.439499 11 H 3.517857 3.810960 1.089602 2.190937 4.178051 12 H 2.212725 1.080556 3.823242 3.511625 2.470233 13 C 2.935370 2.459186 1.334001 2.499685 3.862022 14 C 2.543987 1.499337 2.468261 2.948526 3.461405 15 H 3.488641 2.159932 3.316460 3.968620 4.267271 16 H 2.886198 2.150832 3.048558 3.346017 3.903142 17 H 4.017337 3.402866 2.127798 3.497391 4.925138 18 O 3.107521 2.842627 4.023215 3.695973 2.602460 19 O 3.609274 3.783165 3.104834 3.137784 3.423824 20 C 3.441432 3.691702 3.960911 3.518232 2.841143 21 H 4.107542 3.696465 2.622654 3.554393 4.410785 22 H 3.601450 2.489361 3.844355 4.167751 3.698989 23 H 4.518320 4.692742 4.960195 4.588912 3.839801 24 H 3.043045 3.716500 3.961518 3.127968 2.270487 6 7 8 9 10 6 H 0.000000 7 H 2.902851 0.000000 8 H 2.283663 1.775759 0.000000 9 C 3.943105 3.417747 4.381862 0.000000 10 C 4.377495 2.905710 4.041702 1.421911 0.000000 11 H 4.210057 2.455360 2.584803 3.803312 2.781802 12 H 2.640518 4.110306 4.257914 2.478091 3.629036 13 C 3.525828 3.341726 3.044328 3.089537 2.797771 14 C 2.961948 3.880457 3.523272 2.893347 3.304448 15 H 3.940386 4.813639 4.612623 3.033687 3.605751 16 H 2.879981 4.404193 3.597532 3.945212 4.352667 17 H 4.579119 4.259699 3.956212 3.735693 3.303523 18 O 4.101927 3.502347 4.760077 1.413776 2.289525 19 O 4.690362 2.562989 4.146301 2.297949 1.379983 20 C 4.464651 2.908498 4.528540 2.308060 2.287344 21 H 5.141035 3.553212 4.509519 2.278028 1.064327 22 H 4.520388 4.432533 5.209208 1.072253 2.247223 23 H 5.520293 3.896399 5.578935 3.064299 3.022402 24 H 3.929928 2.383612 3.990830 2.962644 2.956402 11 12 13 14 15 11 H 0.000000 12 H 4.865246 0.000000 13 C 2.119690 3.434259 0.000000 14 C 3.474290 2.227695 1.503843 0.000000 15 H 4.214295 2.489160 2.162365 1.107463 0.000000 16 H 4.033414 2.723332 2.146540 1.113620 1.770322 17 H 2.495049 4.277084 1.084769 2.208013 2.430256 18 O 4.646688 2.859566 4.277746 3.989581 4.246532 19 O 3.173662 4.391614 3.857966 4.411547 4.868958 20 C 4.301773 4.001165 4.620352 4.743333 5.192282 21 H 2.630319 4.407041 2.794722 3.618478 3.783421 22 H 4.559454 2.465123 3.444745 2.964698 2.712186 23 H 5.190293 4.882754 5.596962 5.732528 6.073614 24 H 4.336275 4.072867 4.791622 4.885433 5.520554 16 17 18 19 20 16 H 0.000000 17 H 2.732492 0.000000 18 O 4.919152 5.046260 0.000000 19 O 5.373552 4.457266 2.330140 0.000000 20 C 5.652925 5.387889 1.448928 1.456917 0.000000 21 H 4.652299 2.947922 3.292588 2.043034 3.227455 22 H 4.003855 3.910287 2.070446 3.267663 3.227447 23 H 6.682024 6.280819 2.075853 2.074666 1.097105 24 H 5.642471 5.684992 2.084262 2.079604 1.096963 21 22 23 24 21 H 0.000000 22 H 2.802381 0.000000 23 H 3.808990 3.809206 0.000000 24 H 3.920074 3.939627 1.862844 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798331 -0.617502 1.502355 2 6 0 1.000431 -1.329936 0.205724 3 6 0 1.264925 1.403637 -0.001870 4 6 0 0.865597 0.918016 1.363720 5 1 0 -0.176865 -0.923856 1.930023 6 1 0 1.560887 -0.952390 2.236706 7 1 0 -0.114865 1.347071 1.661488 8 1 0 1.610794 1.325327 2.079754 9 6 0 -0.777903 -0.776570 -0.933030 10 6 0 -0.836638 0.638222 -1.062429 11 1 0 1.069717 2.460996 -0.178276 12 1 0 0.756005 -2.381792 0.167574 13 6 0 1.954521 0.664043 -0.871938 14 6 0 2.103341 -0.819014 -0.672090 15 1 0 2.115084 -1.349299 -1.644270 16 1 0 3.090755 -1.029458 -0.202117 17 1 0 2.355920 1.064175 -1.796868 18 8 0 -1.824511 -1.172627 -0.069021 19 8 0 -1.820318 1.151106 -0.241651 20 6 0 -2.420502 0.031959 0.472420 21 1 0 -0.582270 1.294905 -1.860462 22 1 0 -0.592185 -1.502843 -1.699688 23 1 0 -3.492974 0.022789 0.241425 24 1 0 -2.153976 0.119431 1.532911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8291298 0.9988429 0.9418410 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 388.0525990251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 0.027525 -0.003216 0.010273 Ang= 3.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.2039 S= 0.7058 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.228713331562E-01 A.U. after 21 cycles NFock= 20 Conv=0.97D-08 -V/T= 0.9994 = 0.0000 = 0.0000 = 0.5000 = 1.1276 S= 0.6737 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1276, after 0.7669 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001091871 0.000287928 -0.001344519 2 6 -0.005470995 0.003305141 -0.005166207 3 6 0.009112339 0.010182835 0.014220083 4 6 -0.001732559 -0.001033052 0.000913797 5 1 -0.000887417 0.000918836 0.001049242 6 1 0.000448016 -0.000756626 -0.001015591 7 1 0.001244793 0.001302151 -0.001985514 8 1 -0.000739179 -0.000438570 0.001008228 9 6 0.002263035 0.004390599 0.004619208 10 6 -0.015849247 -0.014430692 -0.013799313 11 1 -0.000474015 0.000587973 0.000232348 12 1 -0.000552815 0.000705254 -0.000392139 13 6 0.002605066 -0.006196626 -0.008342419 14 6 -0.001381939 0.000408477 -0.000529436 15 1 0.000120108 0.000678600 -0.000186101 16 1 -0.000339557 -0.000772512 0.000276823 17 1 0.000195160 -0.000016888 -0.000142607 18 8 0.003594223 -0.000196503 -0.000603720 19 8 -0.000846940 0.002232454 0.003621050 20 6 -0.000297431 -0.000694633 0.001224179 21 1 0.006582292 0.002235356 0.003072311 22 1 0.003606340 -0.001921228 0.002981049 23 1 -0.000040270 -0.000580608 -0.000116190 24 1 -0.000067136 -0.000197666 0.000405437 ------------------------------------------------------------------- Cartesian Forces: Max 0.015849247 RMS 0.004428026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008829619 RMS 0.001493639 Search for a saddle point. Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05685 0.00075 0.00079 0.00137 0.00296 Eigenvalues --- 0.00414 0.00554 0.00838 0.00971 0.01212 Eigenvalues --- 0.01448 0.01502 0.01568 0.01786 0.01964 Eigenvalues --- 0.02045 0.02330 0.02594 0.02791 0.02920 Eigenvalues --- 0.03212 0.03268 0.03416 0.03600 0.03683 Eigenvalues --- 0.03921 0.04161 0.04345 0.04497 0.04721 Eigenvalues --- 0.05114 0.05374 0.05576 0.06260 0.06765 Eigenvalues --- 0.07013 0.07712 0.09301 0.09813 0.10377 Eigenvalues --- 0.12355 0.14154 0.18159 0.19142 0.22041 Eigenvalues --- 0.22776 0.23207 0.24073 0.24720 0.25145 Eigenvalues --- 0.25491 0.25852 0.26079 0.26392 0.26510 Eigenvalues --- 0.27317 0.27713 0.28687 0.29955 0.31541 Eigenvalues --- 0.32795 0.33275 0.35322 0.39064 0.44395 Eigenvalues --- 0.53769 Eigenvectors required to have negative eigenvalues: R5 R9 D82 D78 R14 1 -0.83206 -0.17085 0.12194 -0.12052 -0.10543 D77 R16 D76 A27 D6 1 -0.09582 0.09566 0.09274 0.08929 0.08895 RFO step: Lambda0=4.930084902D-04 Lambda=-1.25030642D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.02519153 RMS(Int)= 0.00374528 Iteration 2 RMS(Cart)= 0.00508331 RMS(Int)= 0.00051040 Iteration 3 RMS(Cart)= 0.00000803 RMS(Int)= 0.00051036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82175 0.00044 0.00000 -0.00175 -0.00196 2.81978 R2 2.91628 0.00015 0.00000 -0.00035 -0.00016 2.91612 R3 2.09390 -0.00065 0.00000 0.00056 0.00052 2.09442 R4 2.09829 -0.00009 0.00000 0.00107 0.00107 2.09936 R5 4.12525 -0.00723 0.00000 -0.00995 -0.00995 4.11530 R6 2.04195 -0.00054 0.00000 -0.00013 -0.00013 2.04183 R7 2.83334 -0.00033 0.00000 -0.00307 -0.00307 2.83027 R8 2.84096 0.00012 0.00000 -0.00339 -0.00317 2.83779 R9 4.67768 0.00883 0.00000 0.25540 0.25503 4.93271 R10 2.05905 0.00066 0.00000 -0.00117 -0.00117 2.05788 R11 2.52090 0.00859 0.00000 0.00514 0.00562 2.52652 R12 2.09926 0.00014 0.00000 -0.00106 -0.00105 2.09822 R13 2.09915 0.00007 0.00000 0.00089 0.00089 2.10004 R14 4.29060 -0.00229 0.00000 -0.03865 -0.03886 4.25174 R15 4.50437 0.00200 0.00000 0.05986 0.05995 4.56432 R16 2.68702 -0.00408 0.00000 -0.02922 -0.02934 2.65768 R17 2.67165 -0.00100 0.00000 -0.00050 -0.00042 2.67123 R18 2.02627 -0.00039 0.00000 -0.00111 -0.00111 2.02516 R19 2.60779 0.00281 0.00000 0.00308 0.00341 2.61120 R20 2.01129 0.00089 0.00000 -0.00288 -0.00288 2.00841 R21 2.84185 -0.00212 0.00000 -0.00071 -0.00017 2.84168 R22 2.04992 0.00018 0.00000 0.00067 0.00067 2.05059 R23 2.09280 -0.00009 0.00000 -0.00032 -0.00032 2.09248 R24 2.10444 -0.00004 0.00000 0.00127 0.00127 2.10571 R25 2.73808 0.00100 0.00000 0.00279 0.00250 2.74058 R26 2.75317 -0.00081 0.00000 0.00266 0.00223 2.75541 R27 2.07323 0.00009 0.00000 -0.00034 -0.00034 2.07289 R28 2.07296 -0.00034 0.00000 0.00050 0.00061 2.07357 A1 1.97233 0.00103 0.00000 0.00828 0.00831 1.98063 A2 1.89902 -0.00048 0.00000 0.00059 0.00036 1.89938 A3 1.91500 -0.00039 0.00000 -0.00689 -0.00680 1.90819 A4 1.92638 -0.00002 0.00000 -0.00060 -0.00039 1.92598 A5 1.90665 -0.00008 0.00000 -0.00175 -0.00187 1.90478 A6 1.83980 -0.00014 0.00000 -0.00029 -0.00030 1.83950 A7 1.79443 0.00050 0.00000 0.01142 0.01166 1.80609 A8 2.05385 -0.00010 0.00000 -0.00179 -0.00170 2.05215 A9 2.03238 0.00056 0.00000 0.00375 0.00327 2.03566 A10 1.61488 -0.00122 0.00000 -0.02645 -0.02661 1.58826 A11 1.77977 0.00078 0.00000 0.00805 0.00796 1.78773 A12 2.06853 -0.00054 0.00000 0.00142 0.00174 2.07027 A13 1.63463 -0.00105 0.00000 -0.03039 -0.03042 1.60421 A14 1.99647 0.00010 0.00000 0.00270 0.00274 1.99922 A15 2.15396 0.00011 0.00000 0.00375 0.00215 2.15611 A16 1.64948 0.00199 0.00000 0.03056 0.03036 1.67983 A17 1.55880 -0.00237 0.00000 -0.04580 -0.04547 1.51333 A18 2.12355 0.00003 0.00000 0.00062 0.00082 2.12436 A19 1.99828 -0.00080 0.00000 0.00396 0.00432 2.00260 A20 1.89837 -0.00011 0.00000 0.00039 0.00030 1.89867 A21 1.91365 0.00033 0.00000 -0.00383 -0.00400 1.90965 A22 1.93174 0.00068 0.00000 -0.00156 -0.00178 1.92996 A23 1.86386 0.00004 0.00000 0.00207 0.00200 1.86586 A24 1.85218 -0.00010 0.00000 -0.00148 -0.00131 1.85087 A25 2.17954 0.00089 0.00000 0.01856 0.01840 2.19794 A26 2.14320 -0.00057 0.00000 -0.00802 -0.00846 2.13474 A27 1.91064 0.00211 0.00000 0.01028 0.00989 1.92053 A28 1.78570 -0.00053 0.00000 -0.01473 -0.01486 1.77084 A29 1.63102 -0.00363 0.00000 -0.05408 -0.05351 1.57751 A30 1.87945 0.00005 0.00000 0.00547 0.00587 1.88531 A31 2.23449 0.00140 0.00000 0.02914 0.02841 2.26290 A32 1.95566 -0.00009 0.00000 0.00499 0.00357 1.95923 A33 1.80658 -0.00108 0.00000 -0.01529 -0.01548 1.79111 A34 1.80846 -0.00127 0.00000 -0.02513 -0.02484 1.78362 A35 1.49829 -0.00143 0.00000 -0.07300 -0.07124 1.42705 A36 1.92316 0.00090 0.00000 0.00700 0.00611 1.92927 A37 2.30806 0.00102 0.00000 0.03389 0.03026 2.33832 A38 1.96818 -0.00029 0.00000 0.01052 0.00687 1.97505 A39 2.10742 -0.00123 0.00000 0.00570 0.00591 2.11333 A40 2.14468 0.00082 0.00000 -0.00301 -0.00317 2.14151 A41 2.02690 0.00039 0.00000 -0.00133 -0.00148 2.02543 A42 1.91885 0.00086 0.00000 0.00546 0.00552 1.92436 A43 1.93754 0.00005 0.00000 0.00286 0.00285 1.94039 A44 1.91852 -0.00068 0.00000 -0.00634 -0.00637 1.91215 A45 1.93542 -0.00038 0.00000 0.00017 0.00025 1.93568 A46 1.90730 -0.00007 0.00000 -0.00209 -0.00223 1.90507 A47 1.84479 0.00016 0.00000 -0.00054 -0.00053 1.84427 A48 1.87547 0.00068 0.00000 -0.00437 -0.00440 1.87106 A49 1.87514 -0.00092 0.00000 -0.00652 -0.00591 1.86924 A50 1.86087 -0.00072 0.00000 -0.00028 -0.00059 1.86028 A51 1.89280 0.00071 0.00000 -0.00066 -0.00073 1.89207 A52 1.90457 -0.00031 0.00000 0.00145 0.00171 1.90628 A53 1.88171 -0.00007 0.00000 0.00402 0.00414 1.88585 A54 1.88860 0.00046 0.00000 -0.00623 -0.00627 1.88233 A55 2.02832 -0.00014 0.00000 0.00157 0.00157 2.02989 A56 1.02662 -0.00006 0.00000 -0.00353 -0.00356 1.02306 A57 1.92199 -0.00095 0.00000 -0.00464 -0.00474 1.91725 A58 1.87661 0.00063 0.00000 0.01697 0.01699 1.89360 D1 -1.16991 -0.00085 0.00000 -0.03299 -0.03315 -1.20306 D2 -2.91186 0.00032 0.00000 -0.00788 -0.00800 -2.91987 D3 0.75926 0.00064 0.00000 -0.01471 -0.01485 0.74441 D4 0.97625 -0.00052 0.00000 -0.02769 -0.02768 0.94856 D5 -0.76571 0.00065 0.00000 -0.00259 -0.00253 -0.76824 D6 2.90542 0.00097 0.00000 -0.00941 -0.00938 2.89604 D7 2.98085 -0.00117 0.00000 -0.03144 -0.03151 2.94934 D8 1.23890 0.00000 0.00000 -0.00634 -0.00635 1.23254 D9 -1.37316 0.00032 0.00000 -0.01316 -0.01320 -1.38636 D10 -0.10930 -0.00094 0.00000 -0.01908 -0.01911 -0.12841 D11 2.06156 -0.00071 0.00000 -0.01797 -0.01809 2.04346 D12 -2.20334 -0.00070 0.00000 -0.02162 -0.02168 -2.22501 D13 -2.24019 -0.00103 0.00000 -0.02524 -0.02520 -2.26539 D14 -0.06933 -0.00080 0.00000 -0.02412 -0.02418 -0.09351 D15 1.94896 -0.00079 0.00000 -0.02778 -0.02776 1.92120 D16 2.02780 -0.00080 0.00000 -0.02354 -0.02354 2.00426 D17 -2.08453 -0.00057 0.00000 -0.02242 -0.02252 -2.10705 D18 -0.06624 -0.00056 0.00000 -0.02608 -0.02610 -0.09234 D19 -1.57193 0.00013 0.00000 0.01403 0.01408 -1.55784 D20 0.60158 0.00108 0.00000 0.02446 0.02455 0.62614 D21 2.65834 0.00090 0.00000 0.02192 0.02198 2.68032 D22 1.02754 0.00044 0.00000 0.01118 0.01146 1.03900 D23 -0.96238 -0.00020 0.00000 0.00804 0.00819 -0.95419 D24 -2.94266 0.00094 0.00000 0.01951 0.01941 -2.92324 D25 3.10681 0.00008 0.00000 0.00380 0.00405 3.11086 D26 1.11689 -0.00056 0.00000 0.00066 0.00079 1.11767 D27 -0.86339 0.00058 0.00000 0.01214 0.01201 -0.85138 D28 -1.08442 -0.00068 0.00000 -0.00048 0.00002 -1.08439 D29 -3.07434 -0.00132 0.00000 -0.00362 -0.00324 -3.07758 D30 1.22857 -0.00018 0.00000 0.00786 0.00798 1.23655 D31 -0.90419 0.00000 0.00000 0.02186 0.02199 -0.88219 D32 -3.05226 -0.00016 0.00000 0.01589 0.01584 -3.03642 D33 1.19612 0.00003 0.00000 0.01871 0.01868 1.21480 D34 1.03348 0.00132 0.00000 0.04199 0.04233 1.07580 D35 -1.11459 0.00116 0.00000 0.03602 0.03617 -1.07842 D36 3.13379 0.00135 0.00000 0.03885 0.03901 -3.11039 D37 2.77155 0.00017 0.00000 0.01597 0.01615 2.78769 D38 0.62348 0.00002 0.00000 0.01000 0.00999 0.63347 D39 -1.41133 0.00021 0.00000 0.01283 0.01283 -1.39850 D40 1.19579 -0.00183 0.00000 -0.02003 -0.01975 1.17605 D41 -0.95724 -0.00163 0.00000 -0.02229 -0.02198 -0.97922 D42 -2.96582 -0.00189 0.00000 -0.02089 -0.02063 -2.98646 D43 2.88230 -0.00010 0.00000 -0.00007 -0.00009 2.88222 D44 0.72927 0.00010 0.00000 -0.00232 -0.00232 0.72696 D45 -1.27931 -0.00016 0.00000 -0.00092 -0.00097 -1.28029 D46 -0.40277 0.00170 0.00000 0.05477 0.05482 -0.34794 D47 -2.55580 0.00191 0.00000 0.05251 0.05259 -2.50320 D48 1.71880 0.00165 0.00000 0.05391 0.05394 1.77274 D49 -1.13684 0.00066 0.00000 0.01165 0.01125 -1.12559 D50 0.87115 0.00075 0.00000 0.00400 0.00335 0.87450 D51 2.83354 0.00010 0.00000 -0.00265 -0.00349 2.83005 D52 -3.14119 0.00047 0.00000 0.00919 0.00937 -3.13183 D53 -1.13320 0.00057 0.00000 0.00155 0.00147 -1.13173 D54 0.82919 -0.00009 0.00000 -0.00511 -0.00537 0.82382 D55 1.01760 0.00057 0.00000 0.01142 0.01208 1.02968 D56 3.02559 0.00067 0.00000 0.00377 0.00418 3.02977 D57 -1.29521 0.00002 0.00000 -0.00288 -0.00266 -1.29786 D58 0.25329 -0.00095 0.00000 -0.05100 -0.05117 0.20212 D59 -2.99028 -0.00113 0.00000 -0.03443 -0.03450 -3.02477 D60 -1.38606 0.00187 0.00000 0.01554 0.01538 -1.37068 D61 1.65355 0.00169 0.00000 0.03211 0.03205 1.68560 D62 -3.04192 0.00099 0.00000 0.00790 0.00772 -3.03419 D63 -0.00230 0.00081 0.00000 0.02446 0.02440 0.02209 D64 -0.44269 0.00138 0.00000 0.03889 0.03872 -0.40397 D65 1.76700 0.00076 0.00000 0.04314 0.04321 1.81021 D66 -2.50031 0.00110 0.00000 0.04398 0.04396 -2.45635 D67 -0.60212 -0.00047 0.00000 -0.00596 -0.00601 -0.60813 D68 1.12235 0.00079 0.00000 0.01602 0.01607 1.13842 D69 0.53490 -0.00087 0.00000 -0.02480 -0.02480 0.51011 D70 -1.26861 0.00061 0.00000 -0.00940 -0.00916 -1.27776 D71 0.06771 -0.00099 0.00000 -0.01157 -0.01147 0.05624 D72 -1.85674 0.00062 0.00000 0.02156 0.02167 -1.83507 D73 1.75632 -0.00364 0.00000 -0.11599 -0.11718 1.63913 D74 1.99623 -0.00059 0.00000 -0.02110 -0.02112 1.97511 D75 0.07178 0.00102 0.00000 0.01203 0.01202 0.08380 D76 -2.59835 -0.00323 0.00000 -0.12552 -0.12684 -2.72519 D77 -1.86872 0.00124 0.00000 0.03650 0.03729 -1.83143 D78 2.49002 0.00285 0.00000 0.06964 0.07043 2.56045 D79 -0.18011 -0.00141 0.00000 -0.06792 -0.06843 -0.24854 D80 1.88374 0.00163 0.00000 0.00752 0.00707 1.89081 D81 -0.12902 -0.00050 0.00000 0.00057 0.00053 -0.12849 D82 -2.67315 -0.00268 0.00000 -0.05795 -0.05793 -2.73108 D83 -1.90796 0.00036 0.00000 0.00751 0.00790 -1.90006 D84 0.01527 -0.00113 0.00000 -0.01918 -0.01909 -0.00383 D85 2.78359 0.00255 0.00000 0.09681 0.09574 2.87933 D86 0.38898 0.00007 0.00000 0.01317 0.01315 0.40213 D87 2.53830 0.00047 0.00000 0.02070 0.02080 2.55910 D88 -1.71810 0.00041 0.00000 0.01890 0.01898 -1.69912 D89 -2.65724 0.00020 0.00000 -0.00219 -0.00233 -2.65957 D90 -0.50792 0.00061 0.00000 0.00534 0.00532 -0.50261 D91 1.51887 0.00055 0.00000 0.00354 0.00349 1.52236 D92 0.13729 -0.00020 0.00000 -0.01236 -0.01234 0.12495 D93 2.15939 -0.00030 0.00000 -0.00815 -0.00818 2.15121 D94 -1.89877 -0.00020 0.00000 -0.00563 -0.00553 -1.90430 D95 -0.09391 0.00090 0.00000 0.01912 0.01894 -0.07497 D96 -2.12344 0.00047 0.00000 0.01805 0.01804 -2.10540 D97 1.95275 0.00039 0.00000 0.01752 0.01747 1.97023 D98 0.47841 -0.00135 0.00000 -0.01237 -0.01231 0.46610 D99 1.56838 -0.00142 0.00000 -0.01272 -0.01290 1.55548 D100 -1.53992 -0.00059 0.00000 -0.00942 -0.00912 -1.54905 D101 -0.44996 -0.00065 0.00000 -0.00978 -0.00971 -0.45967 D102 2.62450 -0.00076 0.00000 -0.01092 -0.01074 2.61377 D103 -2.56872 -0.00083 0.00000 -0.01127 -0.01133 -2.58004 Item Value Threshold Converged? Maximum Force 0.008830 0.000450 NO RMS Force 0.001494 0.000300 NO Maximum Displacement 0.147668 0.001800 NO RMS Displacement 0.027836 0.001200 NO Predicted change in Energy=-5.867986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797640 -0.707724 1.436860 2 6 0 1.040814 -1.280346 0.080568 3 6 0 1.248018 1.481848 0.180279 4 6 0 0.819102 0.834999 1.465857 5 1 0 -0.172103 -1.086912 1.816576 6 1 0 1.562823 -1.095906 2.142538 7 1 0 -0.183751 1.200868 1.771235 8 1 0 1.524512 1.179905 2.252245 9 6 0 -0.753312 -0.738429 -1.028451 10 6 0 -0.901197 0.659959 -1.052167 11 1 0 1.024206 2.545414 0.112295 12 1 0 0.835017 -2.331296 -0.062985 13 6 0 1.942287 0.847524 -0.770050 14 6 0 2.126427 -0.644425 -0.731958 15 1 0 2.158249 -1.064890 -1.755819 16 1 0 3.117253 -0.879054 -0.279342 17 1 0 2.336281 1.354093 -1.645065 18 8 0 -1.767234 -1.271402 -0.200181 19 8 0 -1.903239 1.056230 -0.187170 20 6 0 -2.439867 -0.151299 0.429235 21 1 0 -0.614732 1.420832 -1.736683 22 1 0 -0.477929 -1.410477 -1.816478 23 1 0 -3.508550 -0.209508 0.188873 24 1 0 -2.181869 -0.127792 1.495497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492165 0.000000 3 C 2.564383 2.771749 0.000000 4 C 1.543145 2.538280 1.501696 0.000000 5 H 1.108319 2.126571 3.360467 2.190716 0.000000 6 H 1.110933 2.135002 3.254901 2.177020 1.765305 7 H 2.172017 3.242582 2.158715 1.110329 2.288259 8 H 2.180904 3.317074 2.112028 1.111292 2.864747 9 C 2.912757 2.177725 3.224280 3.342115 2.924623 10 C 3.309360 2.969728 2.610278 3.054589 3.436979 11 H 3.519760 3.825928 1.088985 2.190825 4.186827 12 H 2.210637 1.080488 3.843151 3.516111 2.468913 13 C 2.932484 2.462526 1.336975 2.502195 3.860482 14 C 2.544297 1.497714 2.474836 2.954350 3.460355 15 H 3.488842 2.160417 3.326089 3.972668 4.265329 16 H 2.890555 2.145267 3.046169 3.356366 3.905885 17 H 4.014569 3.405336 2.128971 3.499875 4.922749 18 O 3.094546 2.822061 4.100839 3.728504 2.577942 19 O 3.611615 3.768119 3.201030 3.192583 3.406595 20 C 3.436041 3.675794 4.040996 3.559249 2.818305 21 H 4.073932 3.652341 2.673631 3.557435 4.371539 22 H 3.564428 2.433577 3.915542 4.183082 3.660233 23 H 4.510983 4.674948 5.048336 4.631442 3.814595 24 H 3.035990 3.703524 4.010594 3.151773 2.249925 6 7 8 9 10 6 H 0.000000 7 H 2.909220 0.000000 8 H 2.278776 1.774816 0.000000 9 C 3.943025 3.453044 4.430740 0.000000 10 C 4.400069 2.962923 4.132015 1.406386 0.000000 11 H 4.203714 2.453374 2.587336 3.904420 2.935658 12 H 2.630632 4.108337 4.261951 2.447884 3.597295 13 C 3.521943 3.332119 3.069085 3.138195 2.863594 14 C 2.963817 3.874016 3.549077 2.896488 3.312169 15 H 3.943689 4.801951 4.637381 3.018747 3.581961 16 H 2.885963 4.407671 3.631125 3.944897 4.371929 17 H 4.576754 4.247958 3.984763 3.782123 3.363721 18 O 4.075342 3.536385 4.781097 1.413551 2.281679 19 O 4.698172 2.610156 4.208981 2.291481 1.381788 20 C 4.455247 2.952860 4.561992 2.305220 2.284775 21 H 5.111172 3.541132 4.532765 2.276665 1.062804 22 H 4.465135 4.447173 5.222486 1.071668 2.247228 23 H 5.506481 3.943009 5.614240 3.058263 3.015699 24 H 3.921559 2.415336 4.002500 2.963776 2.958254 11 12 13 14 15 11 H 0.000000 12 H 4.883525 0.000000 13 C 2.122319 3.439604 0.000000 14 C 3.478898 2.227284 1.503752 0.000000 15 H 4.220213 2.494075 2.162338 1.107292 0.000000 16 H 4.032519 2.713746 2.145323 1.114292 1.770369 17 H 2.495817 4.282390 1.085124 2.207234 2.428053 18 O 4.738973 2.813167 4.309888 3.979507 4.227538 19 O 3.298073 4.357614 3.895045 4.407633 4.843088 20 C 4.401422 3.964787 4.651796 4.737361 5.172213 21 H 2.714686 4.356776 2.793100 3.576131 3.724058 22 H 4.650339 2.376231 3.471458 2.923301 2.659426 23 H 5.304841 4.840660 5.634578 5.726259 6.051952 24 H 4.397522 4.047950 4.805477 4.877487 5.503257 16 17 18 19 20 16 H 0.000000 17 H 2.731677 0.000000 18 O 4.900858 5.081314 0.000000 19 O 5.381372 4.493074 2.331639 0.000000 20 C 5.649185 5.420380 1.450253 1.458099 0.000000 21 H 4.619635 2.953189 3.307147 2.047969 3.239431 22 H 3.945951 3.948672 2.072213 3.281889 3.236968 23 H 6.675985 6.322201 2.076335 2.078587 1.096925 24 H 5.638718 5.698491 2.086886 2.076274 1.097283 21 22 23 24 21 H 0.000000 22 H 2.835735 0.000000 23 H 3.839265 3.827326 0.000000 24 H 3.911668 3.939273 1.863874 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786669 -0.512674 1.531360 2 6 0 0.956825 -1.317780 0.286608 3 6 0 1.362982 1.399861 -0.076787 4 6 0 0.918896 1.007760 1.303118 5 1 0 -0.198610 -0.750906 1.979514 6 1 0 1.538336 -0.834778 2.283302 7 1 0 -0.047924 1.492466 1.554416 8 1 0 1.665174 1.424396 2.013366 9 6 0 -0.819257 -0.834652 -0.877268 10 6 0 -0.867427 0.547705 -1.131614 11 1 0 1.214166 2.451257 -0.318255 12 1 0 0.673241 -2.359784 0.322132 13 6 0 1.987966 0.567586 -0.915963 14 6 0 2.065942 -0.907105 -0.632279 15 1 0 2.043915 -1.491998 -1.572231 16 1 0 3.047713 -1.136722 -0.157885 17 1 0 2.396732 0.892091 -1.867331 18 8 0 -1.849169 -1.146804 0.039230 19 8 0 -1.818292 1.154628 -0.333592 20 6 0 -2.425335 0.108645 0.480945 21 1 0 -0.543312 1.161743 -1.936262 22 1 0 -0.610906 -1.646129 -1.545523 23 1 0 -3.500731 0.091080 0.265399 24 1 0 -2.141666 0.288614 1.525538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8197896 0.9856273 0.9315125 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 387.2146641607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999279 0.036401 -0.002407 0.010521 Ang= 4.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.1276 S= 0.6737 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.284688516743E-01 A.U. after 22 cycles NFock= 21 Conv=0.94D-08 -V/T= 0.9993 = 0.0000 = 0.0000 = 0.5000 = 1.0897 S= 0.6575 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0897, after 0.7584 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000765686 0.000210685 -0.000896654 2 6 -0.002626238 0.002343272 -0.003039465 3 6 0.008357907 0.004924181 0.007319448 4 6 -0.000865743 -0.000884966 0.001065015 5 1 -0.000796292 0.000982145 0.001007708 6 1 0.000341821 -0.000674461 -0.000773222 7 1 0.000863806 0.001274342 -0.002025269 8 1 -0.000834874 -0.000298225 0.000923879 9 6 0.000952330 0.000621701 0.002277848 10 6 -0.012563570 -0.008154261 -0.010906239 11 1 0.000341995 0.000556578 0.000437126 12 1 0.000050075 0.000259851 -0.000063415 13 6 -0.000746218 -0.002755336 -0.003785307 14 6 -0.000771357 0.000838889 -0.000165288 15 1 0.000006207 0.000630767 -0.000186562 16 1 -0.000168567 -0.000639407 0.000027439 17 1 0.000193810 -0.000020451 0.000051568 18 8 0.002154183 -0.000078872 0.000145079 19 8 -0.000809058 0.001537867 0.002764908 20 6 -0.000110780 -0.000330984 0.001049965 21 1 0.005800622 0.001890962 0.002800463 22 1 0.002189584 -0.001230363 0.001803446 23 1 0.000006170 -0.000427404 -0.000159151 24 1 -0.000200130 -0.000576511 0.000326679 ------------------------------------------------------------------- Cartesian Forces: Max 0.012563570 RMS 0.002963526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006343507 RMS 0.000914025 Search for a saddle point. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05690 0.00076 0.00079 0.00137 0.00331 Eigenvalues --- 0.00461 0.00628 0.00836 0.00985 0.01215 Eigenvalues --- 0.01450 0.01513 0.01613 0.01789 0.01962 Eigenvalues --- 0.02057 0.02328 0.02595 0.02787 0.02922 Eigenvalues --- 0.03207 0.03267 0.03404 0.03583 0.03681 Eigenvalues --- 0.03917 0.04164 0.04338 0.04488 0.04694 Eigenvalues --- 0.05106 0.05368 0.05574 0.06261 0.06759 Eigenvalues --- 0.06999 0.07707 0.09275 0.09789 0.10367 Eigenvalues --- 0.12334 0.14155 0.18150 0.19140 0.22029 Eigenvalues --- 0.22771 0.23195 0.24069 0.24715 0.25144 Eigenvalues --- 0.25490 0.25853 0.26079 0.26390 0.26511 Eigenvalues --- 0.27315 0.27728 0.28685 0.29952 0.31531 Eigenvalues --- 0.32772 0.33267 0.35311 0.39043 0.44478 Eigenvalues --- 0.53758 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 R14 1 -0.83154 -0.17526 -0.12356 0.12020 -0.10505 D77 D76 R16 D6 A27 1 -0.09868 0.09533 0.09275 0.08909 0.08800 RFO step: Lambda0=8.903528635D-05 Lambda=-7.62152235D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.02796529 RMS(Int)= 0.00357210 Iteration 2 RMS(Cart)= 0.00489154 RMS(Int)= 0.00048784 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00048780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81978 0.00027 0.00000 -0.00065 -0.00096 2.81883 R2 2.91612 -0.00021 0.00000 -0.00123 -0.00111 2.91501 R3 2.09442 -0.00021 0.00000 0.00109 0.00104 2.09546 R4 2.09936 -0.00002 0.00000 0.00116 0.00116 2.10052 R5 4.11530 -0.00372 0.00000 -0.02272 -0.02264 4.09266 R6 2.04183 -0.00025 0.00000 0.00107 0.00107 2.04290 R7 2.83027 -0.00020 0.00000 -0.00168 -0.00161 2.82866 R8 2.83779 0.00034 0.00000 -0.00126 -0.00103 2.83676 R9 4.93271 0.00634 0.00000 0.25382 0.25328 5.18599 R10 2.05788 0.00045 0.00000 0.00060 0.00060 2.05848 R11 2.52652 0.00289 0.00000 -0.00257 -0.00209 2.52443 R12 2.09822 0.00016 0.00000 -0.00030 -0.00024 2.09798 R13 2.10004 0.00003 0.00000 0.00018 0.00018 2.10022 R14 4.25174 -0.00144 0.00000 -0.04354 -0.04377 4.20798 R15 4.56432 0.00168 0.00000 0.07496 0.07517 4.63949 R16 2.65768 -0.00122 0.00000 -0.01535 -0.01554 2.64214 R17 2.67123 -0.00040 0.00000 0.00080 0.00090 2.67213 R18 2.02516 0.00001 0.00000 0.00019 0.00019 2.02535 R19 2.61120 0.00222 0.00000 0.00272 0.00297 2.61417 R20 2.00841 0.00111 0.00000 -0.00064 -0.00064 2.00777 R21 2.84168 -0.00131 0.00000 -0.00114 -0.00056 2.84112 R22 2.05059 0.00002 0.00000 0.00106 0.00106 2.05165 R23 2.09248 -0.00007 0.00000 -0.00007 -0.00007 2.09241 R24 2.10571 0.00000 0.00000 0.00121 0.00121 2.10692 R25 2.74058 0.00092 0.00000 0.00176 0.00159 2.74217 R26 2.75541 -0.00021 0.00000 0.00171 0.00129 2.75670 R27 2.07289 0.00005 0.00000 -0.00003 -0.00003 2.07285 R28 2.07357 -0.00009 0.00000 0.00053 0.00073 2.07429 A1 1.98063 0.00053 0.00000 0.00779 0.00779 1.98843 A2 1.89938 -0.00022 0.00000 0.00187 0.00164 1.90103 A3 1.90819 -0.00023 0.00000 -0.00750 -0.00739 1.90080 A4 1.92598 0.00005 0.00000 -0.00137 -0.00114 1.92484 A5 1.90478 -0.00013 0.00000 -0.00114 -0.00125 1.90353 A6 1.83950 -0.00006 0.00000 -0.00033 -0.00036 1.83914 A7 1.80609 0.00052 0.00000 0.01392 0.01404 1.82013 A8 2.05215 -0.00010 0.00000 -0.00440 -0.00427 2.04788 A9 2.03566 0.00014 0.00000 0.00366 0.00312 2.03878 A10 1.58826 -0.00094 0.00000 -0.01966 -0.01984 1.56843 A11 1.78773 0.00045 0.00000 0.00935 0.00939 1.79712 A12 2.07027 -0.00008 0.00000 -0.00171 -0.00135 2.06892 A13 1.60421 -0.00072 0.00000 -0.03432 -0.03423 1.56997 A14 1.99922 -0.00006 0.00000 -0.00091 -0.00057 1.99865 A15 2.15611 0.00019 0.00000 0.00508 0.00339 2.15950 A16 1.67983 0.00133 0.00000 0.04606 0.04573 1.72557 A17 1.51333 -0.00139 0.00000 -0.04528 -0.04481 1.46852 A18 2.12436 -0.00005 0.00000 -0.00082 -0.00028 2.12408 A19 2.00260 -0.00045 0.00000 0.00307 0.00344 2.00604 A20 1.89867 0.00001 0.00000 0.00219 0.00204 1.90071 A21 1.90965 0.00007 0.00000 -0.00315 -0.00337 1.90628 A22 1.92996 0.00036 0.00000 -0.00568 -0.00587 1.92409 A23 1.86586 0.00010 0.00000 0.00510 0.00505 1.87091 A24 1.85087 -0.00007 0.00000 -0.00194 -0.00169 1.84918 A25 2.19794 0.00056 0.00000 0.02349 0.02338 2.22132 A26 2.13474 -0.00045 0.00000 -0.01035 -0.01106 2.12368 A27 1.92053 0.00080 0.00000 0.00282 0.00248 1.92301 A28 1.77084 -0.00030 0.00000 -0.00948 -0.00959 1.76125 A29 1.57751 -0.00197 0.00000 -0.03362 -0.03318 1.54433 A30 1.88531 0.00003 0.00000 0.00246 0.00286 1.88817 A31 2.26290 0.00085 0.00000 0.01888 0.01829 2.28120 A32 1.95923 0.00004 0.00000 0.00389 0.00325 1.96248 A33 1.79111 -0.00076 0.00000 -0.01343 -0.01375 1.77736 A34 1.78362 -0.00070 0.00000 -0.02010 -0.01989 1.76373 A35 1.42705 -0.00125 0.00000 -0.07797 -0.07668 1.35038 A36 1.92927 0.00033 0.00000 0.00437 0.00360 1.93288 A37 2.33832 0.00050 0.00000 0.02008 0.01603 2.35435 A38 1.97505 0.00003 0.00000 0.01167 0.00835 1.98341 A39 2.11333 -0.00042 0.00000 0.00557 0.00571 2.11904 A40 2.14151 0.00032 0.00000 -0.00190 -0.00207 2.13944 A41 2.02543 0.00012 0.00000 -0.00220 -0.00235 2.02308 A42 1.92436 0.00051 0.00000 0.00608 0.00616 1.93052 A43 1.94039 0.00008 0.00000 0.00224 0.00223 1.94262 A44 1.91215 -0.00037 0.00000 -0.00524 -0.00528 1.90687 A45 1.93568 -0.00017 0.00000 -0.00034 -0.00026 1.93541 A46 1.90507 -0.00016 0.00000 -0.00214 -0.00229 1.90278 A47 1.84427 0.00007 0.00000 -0.00114 -0.00112 1.84314 A48 1.87106 0.00039 0.00000 -0.00228 -0.00239 1.86867 A49 1.86924 -0.00059 0.00000 -0.00424 -0.00370 1.86554 A50 1.86028 -0.00015 0.00000 0.00069 0.00044 1.86072 A51 1.89207 0.00029 0.00000 -0.00190 -0.00193 1.89014 A52 1.90628 -0.00018 0.00000 0.00153 0.00175 1.90804 A53 1.88585 -0.00004 0.00000 0.00313 0.00325 1.88910 A54 1.88233 0.00006 0.00000 -0.00503 -0.00514 1.87719 A55 2.02989 -0.00001 0.00000 0.00156 0.00158 2.03147 A56 1.02306 -0.00009 0.00000 -0.00483 -0.00495 1.01812 A57 1.91725 -0.00042 0.00000 -0.00590 -0.00597 1.91128 A58 1.89360 0.00047 0.00000 0.00937 0.00940 1.90300 D1 -1.20306 -0.00091 0.00000 -0.03889 -0.03914 -1.24221 D2 -2.91987 -0.00007 0.00000 -0.02227 -0.02237 -2.94223 D3 0.74441 0.00003 0.00000 -0.01709 -0.01720 0.72721 D4 0.94856 -0.00064 0.00000 -0.03388 -0.03393 0.91463 D5 -0.76824 0.00021 0.00000 -0.01726 -0.01716 -0.78539 D6 2.89604 0.00030 0.00000 -0.01208 -0.01199 2.88405 D7 2.94934 -0.00094 0.00000 -0.03727 -0.03743 2.91192 D8 1.23254 -0.00010 0.00000 -0.02066 -0.02065 1.21189 D9 -1.38636 -0.00001 0.00000 -0.01548 -0.01548 -1.40185 D10 -0.12841 -0.00065 0.00000 -0.02138 -0.02144 -0.14985 D11 2.04346 -0.00049 0.00000 -0.02490 -0.02507 2.01840 D12 -2.22501 -0.00053 0.00000 -0.02772 -0.02779 -2.25281 D13 -2.26539 -0.00079 0.00000 -0.02835 -0.02834 -2.29373 D14 -0.09351 -0.00063 0.00000 -0.03188 -0.03198 -0.12548 D15 1.92120 -0.00067 0.00000 -0.03470 -0.03470 1.88650 D16 2.00426 -0.00067 0.00000 -0.02653 -0.02655 1.97771 D17 -2.10705 -0.00052 0.00000 -0.03006 -0.03019 -2.13723 D18 -0.09234 -0.00056 0.00000 -0.03288 -0.03291 -0.12525 D19 -1.55784 0.00024 0.00000 0.01944 0.01948 -1.53836 D20 0.62614 0.00080 0.00000 0.02965 0.02972 0.65586 D21 2.68032 0.00064 0.00000 0.02742 0.02746 2.70779 D22 1.03900 0.00042 0.00000 0.01226 0.01261 1.05161 D23 -0.95419 0.00023 0.00000 0.01304 0.01314 -0.94105 D24 -2.92324 0.00065 0.00000 0.01742 0.01749 -2.90576 D25 3.11086 0.00013 0.00000 0.00423 0.00451 3.11538 D26 1.11767 -0.00006 0.00000 0.00501 0.00504 1.12271 D27 -0.85138 0.00036 0.00000 0.00939 0.00939 -0.84199 D28 -1.08439 -0.00013 0.00000 -0.00136 -0.00083 -1.08522 D29 -3.07758 -0.00033 0.00000 -0.00058 -0.00030 -3.07789 D30 1.23655 0.00010 0.00000 0.00381 0.00405 1.24059 D31 -0.88219 0.00025 0.00000 0.02527 0.02543 -0.85676 D32 -3.03642 0.00005 0.00000 0.01984 0.01980 -3.01662 D33 1.21480 0.00014 0.00000 0.02311 0.02308 1.23788 D34 1.07580 0.00123 0.00000 0.04955 0.04986 1.12566 D35 -1.07842 0.00103 0.00000 0.04412 0.04423 -1.03419 D36 -3.11039 0.00112 0.00000 0.04738 0.04751 -3.06288 D37 2.78769 0.00036 0.00000 0.03132 0.03154 2.81923 D38 0.63347 0.00016 0.00000 0.02589 0.02591 0.65938 D39 -1.39850 0.00025 0.00000 0.02915 0.02919 -1.36930 D40 1.17605 -0.00090 0.00000 -0.01847 -0.01815 1.15789 D41 -0.97922 -0.00086 0.00000 -0.01916 -0.01876 -0.99797 D42 -2.98646 -0.00102 0.00000 -0.01680 -0.01655 -3.00301 D43 2.88222 0.00023 0.00000 0.01630 0.01633 2.89855 D44 0.72696 0.00027 0.00000 0.01560 0.01573 0.74269 D45 -1.28029 0.00011 0.00000 0.01796 0.01794 -1.26234 D46 -0.34794 0.00124 0.00000 0.05855 0.05867 -0.28927 D47 -2.50320 0.00128 0.00000 0.05786 0.05807 -2.44514 D48 1.77274 0.00112 0.00000 0.06022 0.06028 1.83302 D49 -1.12559 0.00026 0.00000 0.00637 0.00596 -1.11963 D50 0.87450 0.00011 0.00000 -0.00042 -0.00121 0.87329 D51 2.83005 -0.00003 0.00000 -0.00069 -0.00164 2.82842 D52 -3.13183 0.00030 0.00000 0.00792 0.00816 -3.12366 D53 -1.13173 0.00014 0.00000 0.00113 0.00099 -1.13074 D54 0.82382 0.00001 0.00000 0.00086 0.00057 0.82438 D55 1.02968 0.00048 0.00000 0.01298 0.01381 1.04348 D56 3.02977 0.00033 0.00000 0.00618 0.00663 3.03640 D57 -1.29786 0.00019 0.00000 0.00592 0.00621 -1.29165 D58 0.20212 -0.00088 0.00000 -0.05359 -0.05377 0.14835 D59 -3.02477 -0.00069 0.00000 -0.03227 -0.03237 -3.05715 D60 -1.37068 0.00092 0.00000 0.01792 0.01782 -1.35286 D61 1.68560 0.00110 0.00000 0.03923 0.03922 1.72482 D62 -3.03419 0.00021 0.00000 -0.00837 -0.00849 -3.04268 D63 0.02209 0.00040 0.00000 0.01294 0.01291 0.03500 D64 -0.40397 0.00104 0.00000 0.05104 0.05077 -0.35320 D65 1.81021 0.00072 0.00000 0.05254 0.05249 1.86269 D66 -2.45635 0.00098 0.00000 0.05465 0.05459 -2.40176 D67 -0.60813 -0.00029 0.00000 -0.00603 -0.00607 -0.61420 D68 1.13842 0.00048 0.00000 0.00724 0.00730 1.14571 D69 0.51011 -0.00066 0.00000 -0.03414 -0.03415 0.47596 D70 -1.27776 0.00011 0.00000 -0.02096 -0.02074 -1.29850 D71 0.05624 -0.00051 0.00000 -0.00918 -0.00917 0.04708 D72 -1.83507 0.00052 0.00000 0.01820 0.01831 -1.81676 D73 1.63913 -0.00289 0.00000 -0.12734 -0.12802 1.51112 D74 1.97511 -0.00047 0.00000 -0.01764 -0.01773 1.95738 D75 0.08380 0.00057 0.00000 0.00973 0.00974 0.09354 D76 -2.72519 -0.00284 0.00000 -0.13580 -0.13658 -2.86177 D77 -1.83143 0.00101 0.00000 0.02456 0.02499 -1.80644 D78 2.56045 0.00204 0.00000 0.05193 0.05246 2.61290 D79 -0.24854 -0.00137 0.00000 -0.09360 -0.09386 -0.34240 D80 1.89081 0.00057 0.00000 0.00179 0.00145 1.89226 D81 -0.12849 -0.00020 0.00000 0.00204 0.00199 -0.12650 D82 -2.73108 -0.00174 0.00000 -0.03856 -0.03856 -2.76964 D83 -1.90006 0.00038 0.00000 0.00589 0.00635 -1.89371 D84 -0.00383 -0.00070 0.00000 -0.01709 -0.01705 -0.02088 D85 2.87933 0.00204 0.00000 0.09808 0.09766 2.97700 D86 0.40213 0.00017 0.00000 0.01223 0.01217 0.41430 D87 2.55910 0.00051 0.00000 0.01912 0.01920 2.57830 D88 -1.69912 0.00041 0.00000 0.01627 0.01633 -1.68280 D89 -2.65957 -0.00002 0.00000 -0.00772 -0.00786 -2.66743 D90 -0.50261 0.00033 0.00000 -0.00082 -0.00082 -0.50343 D91 1.52236 0.00023 0.00000 -0.00367 -0.00370 1.51866 D92 0.12495 -0.00021 0.00000 -0.01228 -0.01228 0.11266 D93 2.15121 -0.00019 0.00000 -0.00922 -0.00923 2.14198 D94 -1.90430 -0.00012 0.00000 -0.00753 -0.00737 -1.91168 D95 -0.07497 0.00059 0.00000 0.01774 0.01766 -0.05731 D96 -2.10540 0.00035 0.00000 0.01805 0.01807 -2.08733 D97 1.97023 0.00034 0.00000 0.01737 0.01736 1.98758 D98 0.46610 -0.00069 0.00000 -0.00400 -0.00398 0.46212 D99 1.55548 -0.00076 0.00000 -0.00815 -0.00837 1.54710 D100 -1.54905 -0.00046 0.00000 -0.00291 -0.00264 -1.55169 D101 -0.45967 -0.00052 0.00000 -0.00705 -0.00704 -0.46671 D102 2.61377 -0.00045 0.00000 -0.00415 -0.00396 2.60981 D103 -2.58004 -0.00052 0.00000 -0.00829 -0.00835 -2.58840 Item Value Threshold Converged? Maximum Force 0.006344 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.184913 0.001800 NO RMS Displacement 0.030370 0.001200 NO Predicted change in Energy=-4.061473D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786884 -0.688621 1.428593 2 6 0 1.022107 -1.260460 0.071126 3 6 0 1.310354 1.509027 0.211253 4 6 0 0.837935 0.852367 1.475796 5 1 0 -0.189401 -1.052730 1.807914 6 1 0 1.546588 -1.098665 2.128774 7 1 0 -0.164855 1.237007 1.756888 8 1 0 1.526027 1.170951 2.288335 9 6 0 -0.771965 -0.764379 -1.035967 10 6 0 -0.939328 0.622802 -1.086727 11 1 0 1.122057 2.580749 0.160899 12 1 0 0.813717 -2.312152 -0.067438 13 6 0 1.959546 0.863870 -0.761823 14 6 0 2.106459 -0.632321 -0.747547 15 1 0 2.118734 -1.037701 -1.777853 16 1 0 3.097336 -0.895991 -0.309692 17 1 0 2.360129 1.371650 -1.633834 18 8 0 -1.767544 -1.298145 -0.185442 19 8 0 -1.928996 1.029381 -0.209835 20 6 0 -2.451628 -0.174494 0.427023 21 1 0 -0.592137 1.397126 -1.726034 22 1 0 -0.463689 -1.459301 -1.791437 23 1 0 -3.520048 -0.251537 0.190915 24 1 0 -2.189438 -0.126220 1.491824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491659 0.000000 3 C 2.566242 2.787971 0.000000 4 C 1.542556 2.543827 1.501150 0.000000 5 H 1.108869 2.127753 3.370637 2.189775 0.000000 6 H 1.111549 2.129595 3.245421 2.176028 1.765990 7 H 2.172930 3.238521 2.153886 1.110202 2.290437 8 H 2.177956 3.328920 2.115439 1.111389 2.849254 9 C 2.917157 2.165744 3.325656 3.393317 2.917222 10 C 3.320613 2.955423 2.744306 3.126961 3.427644 11 H 3.522522 3.843558 1.089301 2.190201 4.199374 12 H 2.207869 1.081056 3.863384 3.520844 2.471707 13 C 2.929724 2.466855 1.335871 2.503014 3.859387 14 C 2.545591 1.496865 2.477590 2.959173 3.460939 15 H 3.489553 2.161235 3.331043 3.974800 4.264439 16 H 2.898763 2.141130 3.041184 3.368919 3.912986 17 H 4.012265 3.409574 2.127262 3.500932 4.921722 18 O 3.082487 2.801678 4.184619 3.764696 2.554257 19 O 3.607211 3.745840 3.301631 3.244779 3.381225 20 C 3.428618 3.656887 4.127143 3.602165 2.792101 21 H 4.025383 3.591425 2.717550 3.548744 4.318886 22 H 3.539276 2.390872 3.996119 4.208663 3.632611 23 H 4.502505 4.654401 5.141283 4.675633 3.788113 24 H 3.029650 3.690380 4.069698 3.181647 2.226765 6 7 8 9 10 6 H 0.000000 7 H 2.919366 0.000000 8 H 2.275310 1.773663 0.000000 9 C 3.937388 3.489150 4.480765 0.000000 10 C 4.413919 3.010516 4.215386 1.398162 0.000000 11 H 4.194144 2.451319 2.583932 4.026125 3.104744 12 H 2.614001 4.108808 4.264863 2.418272 3.567363 13 C 3.518185 3.316054 3.096078 3.191786 2.926968 14 C 2.967180 3.863347 3.578445 2.895850 3.311675 15 H 3.948773 4.783667 4.665119 2.996872 3.547770 16 H 2.896897 4.411612 3.673010 3.939072 4.382370 17 H 4.574005 4.229736 4.014899 3.837977 3.427318 18 O 4.047081 3.573270 4.802459 1.414029 2.277783 19 O 4.698655 2.650151 4.265920 2.288840 1.383362 20 C 4.442497 2.998368 4.593086 2.304252 2.283457 21 H 5.065833 3.512685 4.544550 2.276100 1.062465 22 H 4.420332 4.466541 5.246116 1.071767 2.249000 23 H 5.490331 3.990659 5.646726 3.052902 3.009478 24 H 3.912703 2.455114 4.015191 2.967526 2.961881 11 12 13 14 15 11 H 0.000000 12 H 4.907921 0.000000 13 C 2.121432 3.447059 0.000000 14 C 3.481112 2.226109 1.503455 0.000000 15 H 4.224370 2.500563 2.161859 1.107255 0.000000 16 H 4.026276 2.697984 2.143852 1.114933 1.770096 17 H 2.493152 4.291315 1.085685 2.205845 2.425692 18 O 4.849285 2.775796 4.347151 3.970791 4.207941 19 O 3.442835 4.325343 3.931010 4.397190 4.807872 20 C 4.520333 3.934025 4.685084 4.729205 5.147312 21 H 2.810684 4.299548 2.779416 3.515468 3.644159 22 H 4.759013 2.308960 3.511310 2.894695 2.616647 23 H 5.438004 4.805664 5.672547 5.716930 6.024116 24 H 4.479402 4.028466 4.824237 4.870899 5.484700 16 17 18 19 20 16 H 0.000000 17 H 2.727457 0.000000 18 O 4.883055 5.124775 0.000000 19 O 5.383404 4.532275 2.333246 0.000000 20 C 5.643962 5.458086 1.451095 1.458783 0.000000 21 H 4.569094 2.953815 3.319562 2.054578 3.250131 22 H 3.897921 4.001633 2.074905 3.292739 3.244102 23 H 6.667511 6.367175 2.075645 2.081537 1.096907 24 H 5.638083 5.719433 2.089169 2.073375 1.097668 21 22 23 24 21 H 0.000000 22 H 2.860061 0.000000 23 H 3.868520 3.837935 0.000000 24 H 3.902123 3.941462 1.865099 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769940 -0.388604 1.556788 2 6 0 0.906029 -1.295329 0.380193 3 6 0 1.471841 1.379501 -0.165633 4 6 0 0.975092 1.103546 1.223806 5 1 0 -0.225726 -0.546041 2.018800 6 1 0 1.506049 -0.692046 2.332422 7 1 0 0.024404 1.646909 1.406832 8 1 0 1.715695 1.537515 1.929755 9 6 0 -0.862646 -0.900914 -0.805839 10 6 0 -0.892962 0.441681 -1.194912 11 1 0 1.389407 2.420175 -0.476727 12 1 0 0.590185 -2.321630 0.505225 13 6 0 2.024027 0.452881 -0.953680 14 6 0 2.022079 -1.001605 -0.573097 15 1 0 1.962853 -1.644951 -1.472326 16 1 0 2.994697 -1.251814 -0.088858 17 1 0 2.446439 0.688413 -1.925690 18 8 0 -1.880072 -1.105073 0.154703 19 8 0 -1.810379 1.150087 -0.439798 20 6 0 -2.430391 0.198651 0.475843 21 1 0 -0.490152 0.996500 -2.006548 22 1 0 -0.647885 -1.787136 -1.369020 23 1 0 -3.507839 0.177540 0.271240 24 1 0 -2.132579 0.477610 1.494845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8137796 0.9722679 0.9207442 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 386.4229804320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999044 0.041929 -0.001192 0.012274 Ang= 5.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0897 S= 0.6575 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.325167034454E-01 A.U. after 22 cycles NFock= 21 Conv=0.99D-08 -V/T= 0.9991 = 0.0000 = 0.0000 = 0.5000 = 1.0615 S= 0.6452 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0615, after 0.7555 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416765 0.000056951 -0.000400851 2 6 -0.001744313 0.001843730 -0.002253484 3 6 0.004551381 0.003378598 0.005448452 4 6 -0.000274960 -0.000482112 0.001016243 5 1 -0.000551858 0.000967141 0.000824969 6 1 0.000208344 -0.000537936 -0.000506550 7 1 0.000567109 0.001021537 -0.001909441 8 1 -0.000799821 -0.000093027 0.000716418 9 6 0.001220649 -0.001482588 0.001994903 10 6 -0.008727379 -0.003927907 -0.007771431 11 1 0.000864353 0.000417229 0.000623088 12 1 0.000619169 -0.000091125 0.000246638 13 6 -0.000166431 -0.002307489 -0.003398535 14 6 -0.000409211 0.000777864 -0.000024750 15 1 -0.000132187 0.000533685 -0.000148237 16 1 -0.000063116 -0.000485467 -0.000159244 17 1 0.000228574 -0.000035400 0.000086821 18 8 0.001184713 0.000113234 0.000180594 19 8 -0.000553345 0.000871997 0.001520373 20 6 -0.000057093 -0.000084879 0.000790893 21 1 0.004148898 0.001344208 0.002318782 22 1 0.000584538 -0.000651932 0.000728097 23 1 0.000025463 -0.000232994 -0.000129526 24 1 -0.000306711 -0.000913315 0.000205777 ------------------------------------------------------------------- Cartesian Forces: Max 0.008727379 RMS 0.002026361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004187147 RMS 0.000617062 Search for a saddle point. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05675 0.00075 0.00079 0.00137 0.00304 Eigenvalues --- 0.00466 0.00610 0.00832 0.00988 0.01211 Eigenvalues --- 0.01450 0.01512 0.01627 0.01784 0.01948 Eigenvalues --- 0.02066 0.02325 0.02577 0.02781 0.02918 Eigenvalues --- 0.03200 0.03262 0.03384 0.03558 0.03678 Eigenvalues --- 0.03909 0.04156 0.04324 0.04475 0.04661 Eigenvalues --- 0.05095 0.05361 0.05572 0.06258 0.06749 Eigenvalues --- 0.06970 0.07693 0.09233 0.09758 0.10351 Eigenvalues --- 0.12303 0.14144 0.18137 0.19116 0.22007 Eigenvalues --- 0.22763 0.23178 0.24065 0.24706 0.25142 Eigenvalues --- 0.25486 0.25850 0.26077 0.26387 0.26506 Eigenvalues --- 0.27311 0.27721 0.28669 0.29940 0.31513 Eigenvalues --- 0.32738 0.33246 0.35283 0.39008 0.44457 Eigenvalues --- 0.53700 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 R14 1 -0.83295 -0.16806 -0.12337 0.11752 -0.10678 D77 D76 R16 D6 A57 1 -0.09955 0.09095 0.08910 0.08849 -0.08789 RFO step: Lambda0=3.386546068D-05 Lambda=-4.76451186D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.03172928 RMS(Int)= 0.00320942 Iteration 2 RMS(Cart)= 0.00439778 RMS(Int)= 0.00046433 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00046430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81883 0.00053 0.00000 -0.00024 -0.00065 2.81818 R2 2.91501 -0.00010 0.00000 -0.00195 -0.00200 2.91301 R3 2.09546 -0.00003 0.00000 0.00135 0.00130 2.09676 R4 2.10052 0.00002 0.00000 0.00119 0.00119 2.10172 R5 4.09266 -0.00193 0.00000 -0.00922 -0.00912 4.08355 R6 2.04290 -0.00006 0.00000 0.00193 0.00193 2.04483 R7 2.82866 0.00005 0.00000 -0.00219 -0.00217 2.82649 R8 2.83676 0.00015 0.00000 -0.00179 -0.00150 2.83526 R9 5.18599 0.00419 0.00000 0.24907 0.24842 5.43440 R10 2.05848 0.00023 0.00000 0.00049 0.00049 2.05897 R11 2.52443 0.00295 0.00000 0.00268 0.00326 2.52769 R12 2.09798 0.00010 0.00000 0.00054 0.00063 2.09861 R13 2.10022 0.00000 0.00000 -0.00030 -0.00030 2.09992 R14 4.20798 -0.00087 0.00000 -0.03442 -0.03462 4.17335 R15 4.63949 0.00133 0.00000 0.09106 0.09143 4.73092 R16 2.64214 0.00045 0.00000 -0.00615 -0.00643 2.63571 R17 2.67213 -0.00031 0.00000 -0.00054 -0.00042 2.67171 R18 2.02535 0.00008 0.00000 0.00074 0.00074 2.02609 R19 2.61417 0.00132 0.00000 0.00150 0.00161 2.61578 R20 2.00777 0.00094 0.00000 0.00062 0.00062 2.00839 R21 2.84112 -0.00100 0.00000 -0.00213 -0.00149 2.83963 R22 2.05165 0.00000 0.00000 0.00076 0.00076 2.05240 R23 2.09241 -0.00006 0.00000 0.00046 0.00046 2.09287 R24 2.10692 0.00000 0.00000 0.00148 0.00148 2.10840 R25 2.74217 0.00062 0.00000 0.00139 0.00141 2.74358 R26 2.75670 0.00007 0.00000 0.00103 0.00060 2.75730 R27 2.07285 0.00002 0.00000 0.00005 0.00005 2.07290 R28 2.07429 -0.00008 0.00000 0.00034 0.00062 2.07491 A1 1.98843 0.00039 0.00000 0.00906 0.00896 1.99739 A2 1.90103 -0.00013 0.00000 0.00197 0.00176 1.90279 A3 1.90080 -0.00015 0.00000 -0.00748 -0.00732 1.89349 A4 1.92484 0.00001 0.00000 -0.00342 -0.00314 1.92170 A5 1.90353 -0.00015 0.00000 -0.00068 -0.00078 1.90274 A6 1.83914 -0.00001 0.00000 -0.00023 -0.00028 1.83885 A7 1.82013 0.00028 0.00000 0.01277 0.01282 1.83295 A8 2.04788 -0.00011 0.00000 -0.00700 -0.00691 2.04097 A9 2.03878 0.00013 0.00000 0.00714 0.00656 2.04534 A10 1.56843 -0.00053 0.00000 -0.00896 -0.00912 1.55931 A11 1.79712 0.00036 0.00000 0.00482 0.00493 1.80204 A12 2.06892 -0.00010 0.00000 -0.00562 -0.00522 2.06370 A13 1.56997 -0.00048 0.00000 -0.03920 -0.03904 1.53093 A14 1.99865 -0.00006 0.00000 -0.00041 0.00027 1.99892 A15 2.15950 0.00008 0.00000 0.00421 0.00236 2.16186 A16 1.72557 0.00099 0.00000 0.06204 0.06159 1.78715 A17 1.46852 -0.00086 0.00000 -0.04426 -0.04368 1.42484 A18 2.12408 0.00000 0.00000 -0.00257 -0.00179 2.12229 A19 2.00604 -0.00023 0.00000 0.00325 0.00351 2.00955 A20 1.90071 0.00004 0.00000 0.00212 0.00177 1.90248 A21 1.90628 -0.00001 0.00000 -0.00185 -0.00204 1.90424 A22 1.92409 0.00015 0.00000 -0.00922 -0.00917 1.91492 A23 1.87091 0.00009 0.00000 0.00737 0.00730 1.87821 A24 1.84918 -0.00003 0.00000 -0.00201 -0.00171 1.84747 A25 2.22132 0.00039 0.00000 0.02943 0.02936 2.25068 A26 2.12368 -0.00032 0.00000 -0.00772 -0.00876 2.11492 A27 1.92301 0.00015 0.00000 -0.00922 -0.00949 1.91352 A28 1.76125 0.00004 0.00000 -0.00067 -0.00082 1.76044 A29 1.54433 -0.00083 0.00000 -0.00868 -0.00835 1.53597 A30 1.88817 -0.00008 0.00000 0.00114 0.00150 1.88967 A31 2.28120 0.00043 0.00000 0.00904 0.00860 2.28979 A32 1.96248 0.00005 0.00000 0.00123 0.00115 1.96363 A33 1.77736 -0.00040 0.00000 -0.00585 -0.00628 1.77108 A34 1.76373 -0.00038 0.00000 -0.01510 -0.01497 1.74877 A35 1.35038 -0.00088 0.00000 -0.08276 -0.08209 1.26829 A36 1.93288 0.00002 0.00000 0.00195 0.00142 1.93430 A37 2.35435 0.00018 0.00000 0.00767 0.00392 2.35828 A38 1.98341 0.00010 0.00000 0.00942 0.00647 1.98988 A39 2.11904 -0.00040 0.00000 0.00597 0.00606 2.12510 A40 2.13944 0.00028 0.00000 -0.00318 -0.00334 2.13610 A41 2.02308 0.00012 0.00000 -0.00160 -0.00175 2.02133 A42 1.93052 0.00045 0.00000 0.00912 0.00899 1.93950 A43 1.94262 0.00005 0.00000 0.00096 0.00106 1.94368 A44 1.90687 -0.00024 0.00000 -0.00503 -0.00507 1.90180 A45 1.93541 -0.00012 0.00000 -0.00116 -0.00104 1.93437 A46 1.90278 -0.00021 0.00000 -0.00294 -0.00300 1.89978 A47 1.84314 0.00005 0.00000 -0.00172 -0.00174 1.84141 A48 1.86867 0.00030 0.00000 -0.00071 -0.00093 1.86775 A49 1.86554 -0.00031 0.00000 -0.00216 -0.00174 1.86380 A50 1.86072 0.00007 0.00000 0.00047 0.00031 1.86103 A51 1.89014 0.00007 0.00000 -0.00194 -0.00194 1.88820 A52 1.90804 -0.00009 0.00000 0.00014 0.00032 1.90836 A53 1.88910 -0.00002 0.00000 0.00209 0.00219 1.89129 A54 1.87719 -0.00007 0.00000 -0.00220 -0.00240 1.87479 A55 2.03147 0.00004 0.00000 0.00143 0.00148 2.03295 A56 1.01812 -0.00008 0.00000 -0.00943 -0.00962 1.00849 A57 1.91128 -0.00017 0.00000 -0.00272 -0.00283 1.90845 A58 1.90300 0.00029 0.00000 -0.00191 -0.00183 1.90117 D1 -1.24221 -0.00076 0.00000 -0.04067 -0.04096 -1.28317 D2 -2.94223 -0.00026 0.00000 -0.03498 -0.03506 -2.97730 D3 0.72721 -0.00008 0.00000 -0.02292 -0.02302 0.70419 D4 0.91463 -0.00057 0.00000 -0.03723 -0.03733 0.87730 D5 -0.78539 -0.00007 0.00000 -0.03155 -0.03143 -0.81682 D6 2.88405 0.00011 0.00000 -0.01948 -0.01939 2.86466 D7 2.91192 -0.00073 0.00000 -0.04044 -0.04062 2.87130 D8 1.21189 -0.00023 0.00000 -0.03476 -0.03472 1.17717 D9 -1.40185 -0.00005 0.00000 -0.02269 -0.02268 -1.42453 D10 -0.14985 -0.00044 0.00000 -0.02649 -0.02663 -0.17648 D11 2.01840 -0.00038 0.00000 -0.03462 -0.03479 1.98361 D12 -2.25281 -0.00039 0.00000 -0.03686 -0.03697 -2.28978 D13 -2.29373 -0.00056 0.00000 -0.03304 -0.03306 -2.32679 D14 -0.12548 -0.00050 0.00000 -0.04117 -0.04122 -0.16671 D15 1.88650 -0.00051 0.00000 -0.04340 -0.04340 1.84310 D16 1.97771 -0.00047 0.00000 -0.03046 -0.03053 1.94718 D17 -2.13723 -0.00041 0.00000 -0.03859 -0.03869 -2.17592 D18 -0.12525 -0.00042 0.00000 -0.04083 -0.04087 -0.16612 D19 -1.53836 0.00018 0.00000 0.02385 0.02397 -1.51439 D20 0.65586 0.00059 0.00000 0.03437 0.03443 0.69029 D21 2.70779 0.00042 0.00000 0.03171 0.03177 2.73956 D22 1.05161 0.00031 0.00000 0.01175 0.01211 1.06373 D23 -0.94105 0.00032 0.00000 0.01426 0.01435 -0.92670 D24 -2.90576 0.00043 0.00000 0.01476 0.01485 -2.89090 D25 3.11538 0.00009 0.00000 0.00360 0.00392 3.11930 D26 1.12271 0.00010 0.00000 0.00611 0.00616 1.12888 D27 -0.84199 0.00021 0.00000 0.00661 0.00666 -0.83533 D28 -1.08522 -0.00011 0.00000 -0.00395 -0.00327 -1.08849 D29 -3.07789 -0.00010 0.00000 -0.00144 -0.00103 -3.07891 D30 1.24059 0.00001 0.00000 -0.00094 -0.00053 1.24006 D31 -0.85676 0.00030 0.00000 0.03970 0.03987 -0.81690 D32 -3.01662 0.00010 0.00000 0.03394 0.03391 -2.98270 D33 1.23788 0.00016 0.00000 0.03853 0.03848 1.27637 D34 1.12566 0.00093 0.00000 0.06174 0.06199 1.18765 D35 -1.03419 0.00073 0.00000 0.05598 0.05604 -0.97816 D36 -3.06288 0.00079 0.00000 0.06056 0.06061 -3.00227 D37 2.81923 0.00048 0.00000 0.05229 0.05253 2.87177 D38 0.65938 0.00029 0.00000 0.04653 0.04658 0.70596 D39 -1.36930 0.00034 0.00000 0.05111 0.05115 -1.31816 D40 1.15789 -0.00043 0.00000 -0.01270 -0.01236 1.14553 D41 -0.99797 -0.00044 0.00000 -0.01057 -0.00999 -1.00797 D42 -3.00301 -0.00053 0.00000 -0.00753 -0.00724 -3.01025 D43 2.89855 0.00043 0.00000 0.03749 0.03750 2.93605 D44 0.74269 0.00043 0.00000 0.03962 0.03986 0.78255 D45 -1.26234 0.00033 0.00000 0.04266 0.04261 -1.21973 D46 -0.28927 0.00094 0.00000 0.06738 0.06747 -0.22180 D47 -2.44514 0.00094 0.00000 0.06950 0.06984 -2.37530 D48 1.83302 0.00084 0.00000 0.07254 0.07259 1.90561 D49 -1.11963 0.00014 0.00000 0.00130 0.00084 -1.11879 D50 0.87329 -0.00008 0.00000 -0.00321 -0.00416 0.86913 D51 2.82842 -0.00003 0.00000 -0.00097 -0.00195 2.82647 D52 -3.12366 0.00021 0.00000 0.00402 0.00432 -3.11934 D53 -1.13074 -0.00001 0.00000 -0.00049 -0.00067 -1.13142 D54 0.82438 0.00004 0.00000 0.00174 0.00154 0.82592 D55 1.04348 0.00033 0.00000 0.01352 0.01447 1.05796 D56 3.03640 0.00011 0.00000 0.00901 0.00948 3.04588 D57 -1.29165 0.00017 0.00000 0.01125 0.01169 -1.27997 D58 0.14835 -0.00065 0.00000 -0.05337 -0.05354 0.09481 D59 -3.05715 -0.00044 0.00000 -0.03008 -0.03021 -3.08736 D60 -1.35286 0.00053 0.00000 0.02470 0.02458 -1.32828 D61 1.72482 0.00074 0.00000 0.04799 0.04791 1.77273 D62 -3.04268 -0.00010 0.00000 -0.02133 -0.02146 -3.06414 D63 0.03500 0.00010 0.00000 0.00195 0.00187 0.03687 D64 -0.35320 0.00077 0.00000 0.06293 0.06265 -0.29055 D65 1.86269 0.00061 0.00000 0.06210 0.06195 1.92464 D66 -2.40176 0.00077 0.00000 0.06511 0.06507 -2.33670 D67 -0.61420 -0.00020 0.00000 -0.00553 -0.00559 -0.61979 D68 1.14571 0.00022 0.00000 -0.00858 -0.00850 1.13722 D69 0.47596 -0.00050 0.00000 -0.04383 -0.04392 0.43204 D70 -1.29850 -0.00012 0.00000 -0.03953 -0.03940 -1.33791 D71 0.04708 -0.00041 0.00000 -0.00783 -0.00789 0.03919 D72 -1.81676 0.00020 0.00000 0.01112 0.01125 -1.80551 D73 1.51112 -0.00203 0.00000 -0.12991 -0.13008 1.38104 D74 1.95738 -0.00033 0.00000 -0.01245 -0.01261 1.94477 D75 0.09354 0.00027 0.00000 0.00650 0.00653 0.10007 D76 -2.86177 -0.00195 0.00000 -0.13453 -0.13480 -2.99656 D77 -1.80644 0.00038 0.00000 0.00839 0.00851 -1.79793 D78 2.61290 0.00099 0.00000 0.02734 0.02765 2.64056 D79 -0.34240 -0.00124 0.00000 -0.11369 -0.11368 -0.45608 D80 1.89226 0.00009 0.00000 -0.00718 -0.00745 1.88481 D81 -0.12650 -0.00007 0.00000 0.00300 0.00296 -0.12354 D82 -2.76964 -0.00080 0.00000 -0.01677 -0.01676 -2.78640 D83 -1.89371 0.00025 0.00000 -0.00020 0.00032 -1.89339 D84 -0.02088 -0.00036 0.00000 -0.01302 -0.01303 -0.03391 D85 2.97700 0.00136 0.00000 0.09578 0.09596 3.07296 D86 0.41430 0.00005 0.00000 0.00031 0.00015 0.41445 D87 2.57830 0.00034 0.00000 0.00723 0.00724 2.58553 D88 -1.68280 0.00021 0.00000 0.00275 0.00279 -1.68001 D89 -2.66743 -0.00015 0.00000 -0.02143 -0.02165 -2.68908 D90 -0.50343 0.00014 0.00000 -0.01451 -0.01457 -0.51800 D91 1.51866 0.00001 0.00000 -0.01899 -0.01902 1.49964 D92 0.11266 -0.00013 0.00000 -0.01072 -0.01074 0.10193 D93 2.14198 -0.00008 0.00000 -0.00901 -0.00899 2.13299 D94 -1.91168 -0.00004 0.00000 -0.00846 -0.00825 -1.91993 D95 -0.05731 0.00033 0.00000 0.01439 0.01438 -0.04293 D96 -2.08733 0.00022 0.00000 0.01537 0.01539 -2.07194 D97 1.98758 0.00023 0.00000 0.01370 0.01372 2.00131 D98 0.46212 -0.00023 0.00000 0.01154 0.01150 0.47362 D99 1.54710 -0.00029 0.00000 0.00038 0.00014 1.54725 D100 -1.55169 -0.00023 0.00000 0.01210 0.01225 -1.53944 D101 -0.46671 -0.00029 0.00000 0.00094 0.00090 -0.46581 D102 2.60981 -0.00018 0.00000 0.01011 0.01026 2.62007 D103 -2.58840 -0.00024 0.00000 -0.00105 -0.00109 -2.58949 Item Value Threshold Converged? Maximum Force 0.004187 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.223445 0.001800 NO RMS Displacement 0.033677 0.001200 NO Predicted change in Energy=-2.744416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778873 -0.665760 1.422213 2 6 0 1.008381 -1.240383 0.065322 3 6 0 1.376679 1.535760 0.243985 4 6 0 0.855226 0.872576 1.484686 5 1 0 -0.203905 -1.014563 1.801157 6 1 0 1.532290 -1.094632 2.118903 7 1 0 -0.150343 1.274886 1.730173 8 1 0 1.515265 1.170034 2.327717 9 6 0 -0.793590 -0.798057 -1.042297 10 6 0 -0.972579 0.583316 -1.113898 11 1 0 1.240299 2.616421 0.217296 12 1 0 0.810820 -2.296931 -0.059449 13 6 0 1.980724 0.880734 -0.753631 14 6 0 2.083976 -0.618320 -0.767325 15 1 0 2.065337 -1.004923 -1.804990 16 1 0 3.077922 -0.914949 -0.356337 17 1 0 2.393208 1.391122 -1.619044 18 8 0 -1.776364 -1.327965 -0.174999 19 8 0 -1.952533 0.999122 -0.229116 20 6 0 -2.468038 -0.200125 0.422836 21 1 0 -0.561716 1.366366 -1.703433 22 1 0 -0.470410 -1.507343 -1.778501 23 1 0 -3.535717 -0.289504 0.187604 24 1 0 -2.204956 -0.134668 1.486836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491314 0.000000 3 C 2.567544 2.806160 0.000000 4 C 1.541496 2.550028 1.500355 0.000000 5 H 1.109557 2.129262 3.380411 2.187054 0.000000 6 H 1.112180 2.124362 3.233960 2.174984 1.766847 7 H 2.173566 3.231245 2.146767 1.110534 2.291175 8 H 2.175396 3.344468 2.120118 1.111231 2.829360 9 C 2.926423 2.160919 3.436756 3.448949 2.912015 10 C 3.325603 2.939497 2.875763 3.190169 3.411982 11 H 3.526677 3.866758 1.089560 2.189875 4.216443 12 H 2.203874 1.082078 3.886102 3.525918 2.477093 13 C 2.927522 2.472907 1.337597 2.505369 3.858976 14 C 2.549435 1.495716 2.482554 2.967179 3.462442 15 H 3.490682 2.161172 3.335808 3.976347 4.260733 16 H 2.917355 2.136984 3.043121 3.394848 3.928752 17 H 4.010746 3.417551 2.127235 3.502488 4.922407 18 O 3.085262 2.796468 4.279971 3.810801 2.544807 19 O 3.599903 3.724123 3.405211 3.291905 3.351811 20 C 3.428994 3.646292 4.222219 3.649971 2.772972 21 H 3.961866 3.519779 2.752909 3.523586 4.251941 22 H 3.537448 2.378608 4.094223 4.250849 3.623231 23 H 4.503500 4.644130 5.240839 4.723688 3.772297 24 H 3.031414 3.683591 4.142839 3.221685 2.208442 6 7 8 9 10 6 H 0.000000 7 H 2.932061 0.000000 8 H 2.274337 1.772654 0.000000 9 C 3.935842 3.521001 4.534444 0.000000 10 C 4.420506 3.040243 4.286994 1.394760 0.000000 11 H 4.180106 2.454058 2.573231 4.169166 3.286705 12 H 2.590609 4.109070 4.267862 2.405564 3.547984 13 C 3.514913 3.296374 3.129704 3.255531 2.990025 14 C 2.976834 3.848883 3.619519 2.896256 3.302509 15 H 3.960949 4.754381 4.702370 2.966134 3.497005 16 H 2.923709 4.423867 3.740748 3.933549 4.384661 17 H 4.570821 4.207187 4.049270 3.909069 3.498035 18 O 4.032818 3.612265 4.830984 1.413808 2.276092 19 O 4.694783 2.676331 4.311871 2.287852 1.384212 20 C 4.436148 3.042449 4.623052 2.303891 2.282920 21 H 5.005160 3.459371 4.539005 2.274993 1.062792 22 H 4.401237 4.489324 5.288882 1.072160 2.250495 23 H 5.482959 4.035788 5.676508 3.048039 3.004230 24 H 3.909993 2.503495 4.031051 2.971288 2.966154 11 12 13 14 15 11 H 0.000000 12 H 4.939845 0.000000 13 C 2.122154 3.456604 0.000000 14 C 3.484941 2.222555 1.502667 0.000000 15 H 4.229002 2.507989 2.160605 1.107501 0.000000 16 H 4.022000 2.671660 2.141533 1.115719 1.769751 17 H 2.490523 4.305580 1.086085 2.204293 2.425511 18 O 4.981199 2.765098 4.396462 3.969468 4.185677 19 O 3.606816 4.304517 3.969841 4.381688 4.758451 20 C 4.661217 3.921747 4.726924 4.723579 5.114919 21 H 2.915322 4.243381 2.757166 3.437290 3.540442 22 H 4.890313 2.284762 3.572300 2.887512 2.585177 23 H 5.590672 4.794077 5.717210 5.709724 5.987825 24 H 4.588029 4.020109 4.854961 4.869301 5.461580 16 17 18 19 20 16 H 0.000000 17 H 2.716841 0.000000 18 O 4.875198 5.183053 0.000000 19 O 5.383802 4.579414 2.334373 0.000000 20 C 5.645861 5.507545 1.451841 1.459102 0.000000 21 H 4.501781 2.956233 3.327296 2.059818 3.257142 22 H 3.868351 4.077602 2.075792 3.298432 3.247341 23 H 6.665378 6.421887 2.074898 2.083430 1.096932 24 H 5.649329 5.754793 2.090298 2.072121 1.097995 21 22 23 24 21 H 0.000000 22 H 2.876139 0.000000 23 H 3.893919 3.839897 0.000000 24 H 3.889879 3.944022 1.866253 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756113 -0.240357 1.575530 2 6 0 0.857910 -1.259017 0.491100 3 6 0 1.588416 1.342146 -0.267088 4 6 0 1.032956 1.206038 1.119997 5 1 0 -0.248452 -0.307712 2.041822 6 1 0 1.473604 -0.510168 2.381355 7 1 0 0.097835 1.798429 1.208914 8 1 0 1.757333 1.675424 1.819846 9 6 0 -0.912397 -0.972388 -0.714483 10 6 0 -0.913931 0.317222 -1.245763 11 1 0 1.591938 2.360287 -0.655053 12 1 0 0.520873 -2.260143 0.725713 13 6 0 2.064543 0.317615 -0.983193 14 6 0 1.972592 -1.100033 -0.493469 15 1 0 1.864884 -1.803622 -1.341950 16 1 0 2.934699 -1.373805 0.000723 17 1 0 2.506482 0.450617 -1.966341 18 8 0 -1.921882 -1.046306 0.272599 19 8 0 -1.797731 1.131467 -0.558780 20 6 0 -2.438861 0.298319 0.453047 21 1 0 -0.427918 0.796731 -2.060250 22 1 0 -0.711695 -1.922827 -1.168259 23 1 0 -3.517268 0.280181 0.253122 24 1 0 -2.129448 0.678047 1.435728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8100506 0.9566109 0.9071555 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 385.4905796777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998741 0.048331 -0.000105 0.013398 Ang= 5.75 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0615 S= 0.6452 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.352985540724E-01 A.U. after 23 cycles NFock= 22 Conv=0.37D-08 -V/T= 0.9991 = 0.0000 = 0.0000 = 0.5000 = 1.0478 S= 0.6392 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0478, after 0.7545 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169698 -0.000148311 -0.000014251 2 6 -0.001689922 0.001155519 -0.001932588 3 6 0.003305196 0.000680105 0.001641106 4 6 -0.000055766 0.000087187 0.000805010 5 1 -0.000267582 0.000801794 0.000584371 6 1 0.000107682 -0.000377105 -0.000268123 7 1 0.000300863 0.000711530 -0.001638687 8 1 -0.000660309 0.000080587 0.000469810 9 6 0.001486738 -0.001811549 0.001907724 10 6 -0.004816688 -0.001801814 -0.004779802 11 1 0.001049337 0.000143662 0.000658191 12 1 0.000649905 -0.000112105 0.000251631 13 6 -0.000851213 -0.000366252 -0.000669503 14 6 -0.000105795 0.000867601 0.000042149 15 1 -0.000272232 0.000438655 -0.000079357 16 1 0.000010198 -0.000324852 -0.000302177 17 1 0.000226612 -0.000056060 0.000144735 18 8 0.000525182 0.000198653 0.000143905 19 8 -0.000470257 0.000434214 0.000677234 20 6 -0.000024044 -0.000034967 0.000498254 21 1 0.002315695 0.000891898 0.001521749 22 1 -0.000230913 -0.000341123 0.000339054 23 1 0.000020105 -0.000055197 -0.000068890 24 1 -0.000383094 -0.001062071 0.000068457 ------------------------------------------------------------------- Cartesian Forces: Max 0.004816688 RMS 0.001193380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002469589 RMS 0.000377581 Search for a saddle point. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05668 0.00073 0.00078 0.00137 0.00286 Eigenvalues --- 0.00456 0.00601 0.00829 0.00986 0.01207 Eigenvalues --- 0.01449 0.01507 0.01622 0.01777 0.01927 Eigenvalues --- 0.02060 0.02323 0.02542 0.02772 0.02912 Eigenvalues --- 0.03187 0.03252 0.03361 0.03531 0.03673 Eigenvalues --- 0.03900 0.04144 0.04307 0.04459 0.04630 Eigenvalues --- 0.05080 0.05352 0.05569 0.06254 0.06730 Eigenvalues --- 0.06931 0.07673 0.09171 0.09723 0.10329 Eigenvalues --- 0.12263 0.14133 0.18122 0.19081 0.21981 Eigenvalues --- 0.22750 0.23156 0.24058 0.24694 0.25139 Eigenvalues --- 0.25482 0.25845 0.26074 0.26384 0.26499 Eigenvalues --- 0.27304 0.27712 0.28648 0.29925 0.31495 Eigenvalues --- 0.32689 0.33220 0.35239 0.38965 0.44431 Eigenvalues --- 0.53623 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 R14 1 -0.83384 -0.15544 -0.12260 0.11604 -0.10876 D77 D79 A57 D6 R16 1 -0.09992 -0.09257 -0.08782 0.08714 0.08558 RFO step: Lambda0=3.432513436D-05 Lambda=-2.86428951D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.03623943 RMS(Int)= 0.00259756 Iteration 2 RMS(Cart)= 0.00355416 RMS(Int)= 0.00042647 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00042646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81818 0.00045 0.00000 -0.00049 -0.00099 2.81719 R2 2.91301 -0.00003 0.00000 -0.00206 -0.00233 2.91068 R3 2.09676 -0.00007 0.00000 0.00105 0.00101 2.09776 R4 2.10172 0.00005 0.00000 0.00096 0.00096 2.10267 R5 4.08355 -0.00148 0.00000 0.01084 0.01110 4.09465 R6 2.04483 -0.00004 0.00000 0.00140 0.00140 2.04623 R7 2.82649 0.00021 0.00000 -0.00190 -0.00185 2.82464 R8 2.83526 0.00005 0.00000 -0.00074 -0.00036 2.83490 R9 5.43440 0.00247 0.00000 0.23930 0.23843 5.67284 R10 2.05897 0.00000 0.00000 0.00105 0.00105 2.06002 R11 2.52769 0.00007 0.00000 -0.00367 -0.00309 2.52460 R12 2.09861 0.00017 0.00000 0.00154 0.00168 2.10028 R13 2.09992 -0.00001 0.00000 -0.00074 -0.00074 2.09918 R14 4.17335 -0.00053 0.00000 -0.01255 -0.01271 4.16064 R15 4.73092 0.00108 0.00000 0.11160 0.11213 4.84305 R16 2.63571 0.00066 0.00000 -0.00375 -0.00405 2.63166 R17 2.67171 -0.00021 0.00000 -0.00195 -0.00176 2.66995 R18 2.02609 -0.00008 0.00000 -0.00011 -0.00011 2.02598 R19 2.61578 0.00074 0.00000 0.00137 0.00123 2.61701 R20 2.00839 0.00071 0.00000 0.00201 0.00201 2.01039 R21 2.83963 -0.00064 0.00000 -0.00158 -0.00094 2.83869 R22 2.05240 -0.00006 0.00000 0.00128 0.00128 2.05369 R23 2.09287 -0.00007 0.00000 0.00097 0.00097 2.09384 R24 2.10840 -0.00002 0.00000 0.00111 0.00111 2.10951 R25 2.74358 0.00030 0.00000 0.00147 0.00169 2.74528 R26 2.75730 0.00017 0.00000 -0.00022 -0.00067 2.75663 R27 2.07290 0.00000 0.00000 0.00010 0.00010 2.07300 R28 2.07491 -0.00015 0.00000 -0.00029 0.00002 2.07493 A1 1.99739 0.00004 0.00000 0.00776 0.00746 2.00485 A2 1.90279 -0.00009 0.00000 0.00153 0.00141 1.90420 A3 1.89349 0.00007 0.00000 -0.00529 -0.00507 1.88842 A4 1.92170 0.00014 0.00000 -0.00439 -0.00408 1.91762 A5 1.90274 -0.00011 0.00000 0.00005 0.00003 1.90277 A6 1.83885 -0.00005 0.00000 -0.00034 -0.00042 1.83844 A7 1.83295 0.00023 0.00000 0.00922 0.00917 1.84212 A8 2.04097 -0.00004 0.00000 -0.00562 -0.00549 2.03548 A9 2.04534 -0.00013 0.00000 0.00937 0.00872 2.05405 A10 1.55931 -0.00039 0.00000 -0.00790 -0.00808 1.55123 A11 1.80204 0.00029 0.00000 0.00124 0.00156 1.80360 A12 2.06370 0.00010 0.00000 -0.00625 -0.00581 2.05789 A13 1.53093 -0.00040 0.00000 -0.04762 -0.04732 1.48361 A14 1.99892 -0.00018 0.00000 -0.00272 -0.00158 1.99734 A15 2.16186 0.00025 0.00000 0.00549 0.00359 2.16545 A16 1.78715 0.00070 0.00000 0.07254 0.07208 1.85923 A17 1.42484 -0.00034 0.00000 -0.03412 -0.03352 1.39132 A18 2.12229 -0.00007 0.00000 -0.00252 -0.00190 2.12039 A19 2.00955 -0.00012 0.00000 0.00217 0.00223 2.01178 A20 1.90248 -0.00005 0.00000 0.00018 -0.00049 1.90199 A21 1.90424 0.00001 0.00000 0.00007 0.00001 1.90426 A22 1.91492 0.00017 0.00000 -0.00809 -0.00765 1.90727 A23 1.87821 -0.00002 0.00000 0.00679 0.00672 1.88493 A24 1.84747 0.00002 0.00000 -0.00129 -0.00100 1.84647 A25 2.25068 0.00025 0.00000 0.03561 0.03552 2.28620 A26 2.11492 -0.00023 0.00000 -0.00206 -0.00362 2.11130 A27 1.91352 -0.00006 0.00000 -0.01783 -0.01798 1.89554 A28 1.76044 0.00015 0.00000 0.00704 0.00690 1.76733 A29 1.53597 -0.00025 0.00000 0.00102 0.00128 1.53726 A30 1.88967 -0.00001 0.00000 0.00155 0.00178 1.89145 A31 2.28979 0.00012 0.00000 0.00740 0.00706 2.29685 A32 1.96363 0.00001 0.00000 -0.00241 -0.00233 1.96129 A33 1.77108 -0.00028 0.00000 -0.00088 -0.00132 1.76976 A34 1.74877 -0.00002 0.00000 -0.00572 -0.00586 1.74290 A35 1.26829 -0.00050 0.00000 -0.07860 -0.07822 1.19008 A36 1.93430 -0.00009 0.00000 0.00020 -0.00003 1.93426 A37 2.35828 0.00005 0.00000 0.00052 -0.00237 2.35591 A38 1.98988 0.00008 0.00000 0.00315 0.00113 1.99101 A39 2.12510 -0.00006 0.00000 0.00638 0.00631 2.13141 A40 2.13610 0.00009 0.00000 -0.00214 -0.00220 2.13390 A41 2.02133 -0.00003 0.00000 -0.00353 -0.00359 2.01774 A42 1.93950 0.00028 0.00000 0.01173 0.01136 1.95086 A43 1.94368 -0.00001 0.00000 -0.00152 -0.00128 1.94240 A44 1.90180 -0.00006 0.00000 -0.00348 -0.00352 1.89828 A45 1.93437 -0.00003 0.00000 -0.00306 -0.00289 1.93148 A46 1.89978 -0.00023 0.00000 -0.00280 -0.00275 1.89703 A47 1.84141 0.00003 0.00000 -0.00174 -0.00180 1.83961 A48 1.86775 0.00015 0.00000 -0.00036 -0.00069 1.86705 A49 1.86380 -0.00017 0.00000 -0.00081 -0.00056 1.86324 A50 1.86103 0.00013 0.00000 0.00006 0.00003 1.86106 A51 1.88820 0.00002 0.00000 -0.00045 -0.00039 1.88781 A52 1.90836 -0.00007 0.00000 -0.00210 -0.00202 1.90634 A53 1.89129 -0.00003 0.00000 0.00075 0.00075 1.89204 A54 1.87479 -0.00009 0.00000 0.00092 0.00066 1.87545 A55 2.03295 0.00005 0.00000 0.00081 0.00094 2.03389 A56 1.00849 -0.00005 0.00000 -0.01595 -0.01613 0.99237 A57 1.90845 -0.00005 0.00000 -0.00016 -0.00051 1.90794 A58 1.90117 0.00008 0.00000 -0.02005 -0.01988 1.88129 D1 -1.28317 -0.00060 0.00000 -0.03653 -0.03681 -1.31997 D2 -2.97730 -0.00026 0.00000 -0.03044 -0.03047 -3.00777 D3 0.70419 -0.00016 0.00000 -0.02384 -0.02386 0.68033 D4 0.87730 -0.00047 0.00000 -0.03552 -0.03568 0.84163 D5 -0.81682 -0.00012 0.00000 -0.02943 -0.02935 -0.84617 D6 2.86466 -0.00002 0.00000 -0.02283 -0.02273 2.84193 D7 2.87130 -0.00054 0.00000 -0.03792 -0.03811 2.83319 D8 1.17717 -0.00019 0.00000 -0.03183 -0.03178 1.14540 D9 -1.42453 -0.00009 0.00000 -0.02523 -0.02516 -1.44969 D10 -0.17648 -0.00042 0.00000 -0.03817 -0.03837 -0.21484 D11 1.98361 -0.00032 0.00000 -0.04714 -0.04724 1.93637 D12 -2.28978 -0.00032 0.00000 -0.04855 -0.04869 -2.33847 D13 -2.32679 -0.00043 0.00000 -0.04246 -0.04252 -2.36931 D14 -0.16671 -0.00033 0.00000 -0.05144 -0.05139 -0.21810 D15 1.84310 -0.00034 0.00000 -0.05284 -0.05284 1.79025 D16 1.94718 -0.00039 0.00000 -0.03966 -0.03979 1.90739 D17 -2.17592 -0.00029 0.00000 -0.04864 -0.04866 -2.22459 D18 -0.16612 -0.00029 0.00000 -0.05004 -0.05012 -0.21624 D19 -1.51439 0.00027 0.00000 0.02854 0.02878 -1.48561 D20 0.69029 0.00035 0.00000 0.03644 0.03642 0.72671 D21 2.73956 0.00026 0.00000 0.03412 0.03420 2.77376 D22 1.06373 0.00031 0.00000 0.00819 0.00842 1.07215 D23 -0.92670 0.00028 0.00000 0.00968 0.00983 -0.91687 D24 -2.89090 0.00031 0.00000 0.01164 0.01165 -2.87925 D25 3.11930 0.00019 0.00000 0.00116 0.00141 3.12071 D26 1.12888 0.00015 0.00000 0.00265 0.00282 1.13170 D27 -0.83533 0.00019 0.00000 0.00461 0.00464 -0.83069 D28 -1.08849 0.00022 0.00000 -0.00723 -0.00653 -1.09502 D29 -3.07891 0.00019 0.00000 -0.00575 -0.00512 -3.08404 D30 1.24006 0.00022 0.00000 -0.00379 -0.00330 1.23677 D31 -0.81690 0.00032 0.00000 0.05420 0.05434 -0.76256 D32 -2.98270 0.00016 0.00000 0.05068 0.05066 -2.93204 D33 1.27637 0.00017 0.00000 0.05576 0.05569 1.33205 D34 1.18765 0.00073 0.00000 0.07103 0.07116 1.25881 D35 -0.97816 0.00057 0.00000 0.06751 0.06749 -0.91067 D36 -3.00227 0.00058 0.00000 0.07259 0.07251 -2.92976 D37 2.87177 0.00047 0.00000 0.06060 0.06086 2.93262 D38 0.70596 0.00031 0.00000 0.05708 0.05718 0.76314 D39 -1.31816 0.00032 0.00000 0.06216 0.06220 -1.25595 D40 1.14553 -0.00010 0.00000 0.00173 0.00182 1.14736 D41 -1.00797 -0.00008 0.00000 0.00634 0.00691 -1.00105 D42 -3.01025 -0.00018 0.00000 0.00836 0.00843 -3.00181 D43 2.93605 0.00048 0.00000 0.05958 0.05957 2.99562 D44 0.78255 0.00050 0.00000 0.06420 0.06466 0.84721 D45 -1.21973 0.00040 0.00000 0.06622 0.06618 -1.15355 D46 -0.22180 0.00063 0.00000 0.07728 0.07741 -0.14439 D47 -2.37530 0.00065 0.00000 0.08189 0.08250 -2.29280 D48 1.90561 0.00055 0.00000 0.08391 0.08402 1.98963 D49 -1.11879 -0.00009 0.00000 -0.01067 -0.01119 -1.12998 D50 0.86913 -0.00027 0.00000 -0.01244 -0.01335 0.85578 D51 2.82647 -0.00022 0.00000 -0.01291 -0.01394 2.81253 D52 -3.11934 0.00014 0.00000 -0.00136 -0.00089 -3.12023 D53 -1.13142 -0.00004 0.00000 -0.00314 -0.00305 -1.13447 D54 0.82592 0.00001 0.00000 -0.00360 -0.00364 0.82228 D55 1.05796 0.00030 0.00000 0.00991 0.01070 1.06866 D56 3.04588 0.00012 0.00000 0.00813 0.00854 3.05442 D57 -1.27997 0.00018 0.00000 0.00767 0.00795 -1.27202 D58 0.09481 -0.00038 0.00000 -0.04828 -0.04844 0.04638 D59 -3.08736 -0.00024 0.00000 -0.02637 -0.02656 -3.11391 D60 -1.32828 0.00041 0.00000 0.03553 0.03546 -1.29282 D61 1.77273 0.00055 0.00000 0.05744 0.05734 1.83008 D62 -3.06414 -0.00022 0.00000 -0.02938 -0.02938 -3.09352 D63 0.03687 -0.00008 0.00000 -0.00747 -0.00750 0.02938 D64 -0.29055 0.00054 0.00000 0.07668 0.07643 -0.21412 D65 1.92464 0.00047 0.00000 0.07391 0.07360 1.99824 D66 -2.33670 0.00054 0.00000 0.07721 0.07719 -2.25951 D67 -0.61979 -0.00006 0.00000 -0.00195 -0.00204 -0.62183 D68 1.13722 0.00004 0.00000 -0.02985 -0.02980 1.10741 D69 0.43204 -0.00037 0.00000 -0.05614 -0.05632 0.37572 D70 -1.33791 -0.00026 0.00000 -0.06390 -0.06403 -1.40194 D71 0.03919 -0.00020 0.00000 -0.00258 -0.00278 0.03641 D72 -1.80551 -0.00002 0.00000 0.00415 0.00436 -1.80115 D73 1.38104 -0.00119 0.00000 -0.11487 -0.11482 1.26622 D74 1.94477 -0.00005 0.00000 -0.00208 -0.00240 1.94237 D75 0.10007 0.00012 0.00000 0.00465 0.00474 0.10481 D76 -2.99656 -0.00105 0.00000 -0.11437 -0.11444 -3.11100 D77 -1.79793 0.00015 0.00000 0.00934 0.00922 -1.78871 D78 2.64056 0.00033 0.00000 0.01606 0.01636 2.65691 D79 -0.45608 -0.00084 0.00000 -0.10295 -0.10282 -0.55890 D80 1.88481 -0.00002 0.00000 -0.01180 -0.01203 1.87278 D81 -0.12354 -0.00002 0.00000 0.00432 0.00423 -0.11930 D82 -2.78640 -0.00023 0.00000 -0.00820 -0.00821 -2.79461 D83 -1.89339 0.00018 0.00000 -0.00796 -0.00740 -1.90079 D84 -0.03391 -0.00017 0.00000 -0.01146 -0.01150 -0.04541 D85 3.07296 0.00073 0.00000 0.08041 0.08070 -3.12953 D86 0.41445 -0.00002 0.00000 -0.01710 -0.01739 0.39706 D87 2.58553 0.00015 0.00000 -0.01279 -0.01290 2.57263 D88 -1.68001 0.00004 0.00000 -0.01824 -0.01828 -1.69829 D89 -2.68908 -0.00015 0.00000 -0.03767 -0.03792 -2.72700 D90 -0.51800 0.00002 0.00000 -0.03335 -0.03343 -0.55143 D91 1.49964 -0.00010 0.00000 -0.03880 -0.03880 1.46084 D92 0.10193 -0.00007 0.00000 -0.01115 -0.01112 0.09081 D93 2.13299 -0.00002 0.00000 -0.01047 -0.01042 2.12257 D94 -1.91993 0.00001 0.00000 -0.01120 -0.01090 -1.93082 D95 -0.04293 0.00017 0.00000 0.01376 0.01374 -0.02919 D96 -2.07194 0.00009 0.00000 0.01387 0.01381 -2.05812 D97 2.00131 0.00011 0.00000 0.01181 0.01175 2.01305 D98 0.47362 -0.00003 0.00000 0.02924 0.02910 0.50272 D99 1.54725 -0.00008 0.00000 0.00772 0.00735 1.55459 D100 -1.53944 -0.00010 0.00000 0.02975 0.02975 -1.50969 D101 -0.46581 -0.00015 0.00000 0.00824 0.00800 -0.45782 D102 2.62007 -0.00003 0.00000 0.02751 0.02761 2.64768 D103 -2.58949 -0.00008 0.00000 0.00600 0.00586 -2.58363 Item Value Threshold Converged? Maximum Force 0.002470 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.262226 0.001800 NO RMS Displacement 0.037695 0.001200 NO Predicted change in Energy=-1.744172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775518 -0.640032 1.417708 2 6 0 1.001451 -1.220732 0.063381 3 6 0 1.449932 1.558004 0.273492 4 6 0 0.869141 0.895786 1.487837 5 1 0 -0.212484 -0.975536 1.796637 6 1 0 1.522970 -1.081080 2.114028 7 1 0 -0.143073 1.311009 1.683473 8 1 0 1.488237 1.182665 2.364411 9 6 0 -0.818914 -0.832598 -1.045956 10 6 0 -1.003303 0.545245 -1.129209 11 1 0 1.379063 2.645809 0.275653 12 1 0 0.816899 -2.282032 -0.046493 13 6 0 2.011850 0.897318 -0.742646 14 6 0 2.062922 -0.603275 -0.788828 15 1 0 2.000274 -0.964677 -1.834369 16 1 0 3.061105 -0.938824 -0.418460 17 1 0 2.446486 1.408626 -1.597463 18 8 0 -1.793728 -1.360210 -0.169835 19 8 0 -1.976604 0.966427 -0.238630 20 6 0 -2.491921 -0.229945 0.417937 21 1 0 -0.537347 1.335130 -1.668423 22 1 0 -0.488530 -1.551527 -1.769414 23 1 0 -3.558229 -0.324488 0.178310 24 1 0 -2.232869 -0.158851 1.482573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490791 0.000000 3 C 2.568156 2.822526 0.000000 4 C 1.540266 2.554648 1.500162 0.000000 5 H 1.110089 2.130243 3.391522 2.183372 0.000000 6 H 1.112686 2.120528 3.218333 2.174305 1.767393 7 H 2.172786 3.216262 2.141662 1.111423 2.290396 8 H 2.174038 3.362739 2.124685 1.110838 2.805825 9 C 2.940907 2.166796 3.550152 3.500992 2.910073 10 C 3.325037 2.925745 3.001935 3.236952 3.390980 11 H 3.530624 3.890731 1.090114 2.189062 4.237989 12 H 2.200401 1.082816 3.904997 3.529224 2.482679 13 C 2.925592 2.481274 1.335961 2.506160 3.860466 14 C 2.554910 1.494736 2.485037 2.975820 3.464200 15 H 3.490190 2.159784 3.333148 3.972133 4.252131 16 H 2.946981 2.133967 3.051037 3.435763 3.952770 17 H 4.010036 3.429293 2.125066 3.502870 4.926891 18 O 3.104831 2.808357 4.385641 3.863711 2.552512 19 O 3.591426 3.707248 3.514738 3.329257 3.320489 20 C 3.441492 3.648426 4.330800 3.702525 2.766324 21 H 3.892182 3.449562 2.787469 3.483276 4.177482 22 H 3.547730 2.385080 4.195269 4.294450 3.622801 23 H 4.518522 4.648348 5.351123 4.775515 3.773176 24 H 3.047316 3.688159 4.239397 3.276393 2.201718 6 7 8 9 10 6 H 0.000000 7 H 2.946721 0.000000 8 H 2.277814 1.772377 0.000000 9 C 3.941023 3.535759 4.584194 0.000000 10 C 4.421038 3.039338 4.338140 1.392617 0.000000 11 H 4.158128 2.465876 2.552570 4.321698 3.472993 12 H 2.570734 4.101741 4.274024 2.403262 3.532550 13 C 3.509080 3.271220 3.163762 3.331340 3.060153 14 C 2.991057 3.826640 3.669164 2.902358 3.291914 15 H 3.978845 4.706155 4.743734 2.930334 3.434908 16 H 2.966411 4.443717 3.836535 3.931867 4.384865 17 H 4.563626 4.180894 4.082369 3.998759 3.586883 18 O 4.036636 3.646207 4.864146 1.412879 2.275067 19 O 4.687676 2.678630 4.339091 2.286594 1.384861 20 C 4.440777 3.081105 4.650364 2.303286 2.282666 21 H 4.938615 3.375091 4.515527 2.272838 1.063854 22 H 4.398702 4.498432 5.335909 1.072103 2.251957 23 H 5.489810 4.074759 5.702401 3.043165 2.998948 24 H 3.918618 2.562830 4.052645 2.974334 2.971361 11 12 13 14 15 11 H 0.000000 12 H 4.970254 0.000000 13 C 2.120041 3.467103 0.000000 14 C 3.486737 2.218526 1.502172 0.000000 15 H 4.227731 2.516406 2.158477 1.108013 0.000000 16 H 4.020032 2.641784 2.139498 1.116304 1.769414 17 H 2.485675 4.322270 1.086764 2.201989 2.426479 18 O 5.129645 2.771343 4.461722 3.978675 4.161919 19 O 3.787521 4.288714 4.020768 4.368576 4.700118 20 C 4.824388 3.921103 4.785564 4.726759 5.078635 21 H 3.028191 4.189094 2.747207 3.360432 3.428728 22 H 5.028702 2.281719 3.647327 2.893206 2.557881 23 H 5.762725 4.798361 5.776396 5.710554 5.946232 24 H 4.729569 4.018336 4.907619 4.879610 5.437918 16 17 18 19 20 16 H 0.000000 17 H 2.697837 0.000000 18 O 4.879424 5.261558 0.000000 19 O 5.388955 4.648192 2.334827 0.000000 20 C 5.660226 5.579839 1.452738 1.458745 0.000000 21 H 4.436455 2.985581 3.330033 2.061968 3.259251 22 H 3.847127 4.172097 2.073355 3.301175 3.247254 23 H 6.674513 6.497204 2.075425 2.083708 1.096984 24 H 5.678771 5.817212 2.089631 2.072308 1.098004 21 22 23 24 21 H 0.000000 22 H 2.888836 0.000000 23 H 3.910305 3.836966 0.000000 24 H 3.877570 3.944323 1.866847 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746453 -0.098134 1.579785 2 6 0 0.817375 -1.214429 0.594233 3 6 0 1.710196 1.289485 -0.354417 4 6 0 1.085744 1.291898 1.009600 5 1 0 -0.264605 -0.081585 2.037811 6 1 0 1.444361 -0.327520 2.415474 7 1 0 0.161924 1.909472 0.989156 8 1 0 1.780579 1.810143 1.704284 9 6 0 -0.965391 -1.028396 -0.623199 10 6 0 -0.932158 0.201981 -1.274697 11 1 0 1.813112 2.276739 -0.805067 12 1 0 0.461990 -2.180839 0.929260 13 6 0 2.114722 0.186464 -0.990415 14 6 0 1.924797 -1.185660 -0.409273 15 1 0 1.759520 -1.930992 -1.212302 16 1 0 2.872386 -1.495874 0.092698 17 1 0 2.586908 0.221030 -1.968629 18 8 0 -1.972020 -0.980881 0.367087 19 8 0 -1.786009 1.105474 -0.664387 20 6 0 -2.455288 0.388273 0.415254 21 1 0 -0.370931 0.611394 -2.080421 22 1 0 -0.785575 -2.025103 -0.974832 23 1 0 -3.532597 0.378124 0.208671 24 1 0 -2.141545 0.849372 1.361068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8132537 0.9379105 0.8894072 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 384.4439600937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998902 0.044970 0.001478 0.013079 Ang= 5.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0478 S= 0.6392 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.370907455390E-01 A.U. after 23 cycles NFock= 22 Conv=0.58D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0431 S= 0.6371 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0431, after 0.7542 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047380 -0.000367190 0.000188020 2 6 -0.000867174 0.000443217 -0.001375980 3 6 0.000842150 0.000852027 0.001887945 4 6 -0.000081201 0.000607777 0.000483960 5 1 -0.000082282 0.000545383 0.000404105 6 1 0.000102802 -0.000238018 -0.000152484 7 1 0.000290805 0.000558316 -0.001518539 8 1 -0.000528367 0.000130452 0.000307374 9 6 0.000563031 -0.001374031 0.001071235 10 6 -0.001238569 -0.000561880 -0.002299324 11 1 0.000833596 -0.000053824 0.000613644 12 1 0.000385489 -0.000022617 0.000117643 13 6 0.000396044 -0.000994892 -0.001262918 14 6 -0.000201520 0.000727066 -0.000125729 15 1 -0.000317517 0.000321912 -0.000005566 16 1 0.000025246 -0.000176381 -0.000324480 17 1 0.000251264 -0.000074988 0.000160944 18 8 0.000104026 0.000328297 0.000267753 19 8 -0.000610432 0.000341020 0.000315003 20 6 -0.000074276 -0.000281126 0.000368380 21 1 0.000848105 0.000486272 0.000601708 22 1 -0.000182566 -0.000199423 0.000245293 23 1 0.000012814 -0.000029409 -0.000018449 24 1 -0.000424087 -0.000967960 0.000050462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002299324 RMS 0.000659698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337664 RMS 0.000269893 Search for a saddle point. Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05657 0.00066 0.00078 0.00137 0.00242 Eigenvalues --- 0.00448 0.00613 0.00826 0.00985 0.01204 Eigenvalues --- 0.01446 0.01503 0.01617 0.01769 0.01911 Eigenvalues --- 0.02050 0.02320 0.02499 0.02763 0.02906 Eigenvalues --- 0.03168 0.03242 0.03341 0.03504 0.03667 Eigenvalues --- 0.03892 0.04131 0.04288 0.04443 0.04603 Eigenvalues --- 0.05064 0.05342 0.05564 0.06248 0.06697 Eigenvalues --- 0.06888 0.07648 0.09090 0.09688 0.10304 Eigenvalues --- 0.12216 0.14123 0.18104 0.19038 0.21951 Eigenvalues --- 0.22729 0.23132 0.24049 0.24680 0.25136 Eigenvalues --- 0.25477 0.25839 0.26071 0.26380 0.26492 Eigenvalues --- 0.27295 0.27703 0.28623 0.29912 0.31476 Eigenvalues --- 0.32613 0.33188 0.35181 0.38911 0.44411 Eigenvalues --- 0.53528 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 R14 1 -0.83348 -0.14805 -0.12238 0.11497 -0.10925 D77 D79 A57 D6 A27 1 -0.10007 -0.09735 -0.08770 0.08619 0.08221 RFO step: Lambda0=1.892102989D-05 Lambda=-1.70985810D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.04561267 RMS(Int)= 0.00148238 Iteration 2 RMS(Cart)= 0.00181856 RMS(Int)= 0.00054352 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00054352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81719 0.00058 0.00000 -0.00075 -0.00142 2.81577 R2 2.91068 0.00033 0.00000 -0.00261 -0.00333 2.90735 R3 2.09776 -0.00005 0.00000 0.00031 0.00007 2.09784 R4 2.10267 0.00007 0.00000 0.00085 0.00085 2.10352 R5 4.09465 -0.00092 0.00000 0.02024 0.02068 4.11533 R6 2.04623 -0.00006 0.00000 0.00082 0.00082 2.04705 R7 2.82464 0.00025 0.00000 -0.00305 -0.00300 2.82164 R8 2.83490 -0.00032 0.00000 -0.00204 -0.00151 2.83338 R9 5.67284 0.00124 0.00000 0.21290 0.21164 5.88448 R10 2.06002 -0.00011 0.00000 0.00039 0.00039 2.06041 R11 2.52460 0.00134 0.00000 0.00368 0.00445 2.52905 R12 2.10028 0.00010 0.00000 0.00237 0.00270 2.10298 R13 2.09918 -0.00002 0.00000 -0.00104 -0.00104 2.09814 R14 4.16064 -0.00028 0.00000 0.03080 0.03060 4.19125 R15 4.84305 0.00090 0.00000 0.13342 0.13442 4.97747 R16 2.63166 0.00061 0.00000 -0.00444 -0.00492 2.62674 R17 2.66995 -0.00001 0.00000 -0.00367 -0.00328 2.66668 R18 2.02598 -0.00009 0.00000 -0.00090 -0.00090 2.02508 R19 2.61701 0.00071 0.00000 0.00459 0.00405 2.62105 R20 2.01039 0.00043 0.00000 0.00307 0.00307 2.01347 R21 2.83869 -0.00059 0.00000 -0.00167 -0.00080 2.83790 R22 2.05369 -0.00006 0.00000 0.00093 0.00093 2.05462 R23 2.09384 -0.00008 0.00000 0.00164 0.00164 2.09548 R24 2.10951 -0.00003 0.00000 0.00117 0.00117 2.11068 R25 2.74528 -0.00006 0.00000 0.00182 0.00239 2.74767 R26 2.75663 0.00032 0.00000 -0.00096 -0.00156 2.75507 R27 2.07300 -0.00001 0.00000 0.00028 0.00028 2.07328 R28 2.07493 -0.00024 0.00000 -0.00056 -0.00014 2.07479 A1 2.00485 0.00002 0.00000 0.00632 0.00567 2.01052 A2 1.90420 -0.00004 0.00000 0.00273 0.00279 1.90699 A3 1.88842 0.00006 0.00000 -0.00441 -0.00402 1.88440 A4 1.91762 0.00004 0.00000 -0.00642 -0.00620 1.91142 A5 1.90277 -0.00004 0.00000 0.00066 0.00077 1.90354 A6 1.83844 -0.00005 0.00000 0.00069 0.00063 1.83907 A7 1.84212 -0.00001 0.00000 0.00823 0.00809 1.85022 A8 2.03548 -0.00002 0.00000 -0.00385 -0.00364 2.03184 A9 2.05405 -0.00001 0.00000 0.01277 0.01186 2.06591 A10 1.55123 -0.00021 0.00000 -0.01064 -0.01086 1.54036 A11 1.80360 0.00023 0.00000 -0.00656 -0.00602 1.79758 A12 2.05789 0.00002 0.00000 -0.00535 -0.00476 2.05313 A13 1.48361 -0.00028 0.00000 -0.06051 -0.06033 1.42329 A14 1.99734 -0.00015 0.00000 -0.00023 0.00178 1.99911 A15 2.16545 0.00012 0.00000 0.00367 0.00137 2.16682 A16 1.85923 0.00050 0.00000 0.08385 0.08332 1.94255 A17 1.39132 -0.00018 0.00000 -0.02216 -0.02151 1.36981 A18 2.12039 0.00003 0.00000 -0.00345 -0.00318 2.11721 A19 2.01178 -0.00006 0.00000 0.00097 0.00058 2.01237 A20 1.90199 -0.00004 0.00000 0.00056 -0.00081 1.90118 A21 1.90426 0.00002 0.00000 0.00100 0.00121 1.90547 A22 1.90727 0.00014 0.00000 -0.00982 -0.00854 1.89874 A23 1.88493 -0.00006 0.00000 0.00842 0.00834 1.89328 A24 1.84647 0.00002 0.00000 -0.00125 -0.00088 1.84559 A25 2.28620 0.00024 0.00000 0.03532 0.03473 2.32092 A26 2.11130 -0.00015 0.00000 0.00471 0.00171 2.11302 A27 1.89554 -0.00011 0.00000 -0.02755 -0.02772 1.86782 A28 1.76733 0.00020 0.00000 0.01204 0.01195 1.77928 A29 1.53726 -0.00016 0.00000 -0.00219 -0.00178 1.53548 A30 1.89145 0.00000 0.00000 0.00435 0.00443 1.89588 A31 2.29685 0.00008 0.00000 0.01049 0.00997 2.30682 A32 1.96129 -0.00001 0.00000 -0.00322 -0.00303 1.95826 A33 1.76976 -0.00006 0.00000 0.00851 0.00812 1.77788 A34 1.74290 0.00006 0.00000 0.00600 0.00539 1.74829 A35 1.19008 -0.00015 0.00000 -0.06814 -0.06765 1.12243 A36 1.93426 -0.00019 0.00000 -0.00247 -0.00230 1.93196 A37 2.35591 0.00008 0.00000 -0.00013 -0.00168 2.35423 A38 1.99101 0.00009 0.00000 -0.00163 -0.00254 1.98848 A39 2.13141 -0.00012 0.00000 0.00808 0.00763 2.13904 A40 2.13390 0.00012 0.00000 -0.00424 -0.00409 2.12981 A41 2.01774 0.00000 0.00000 -0.00355 -0.00340 2.01434 A42 1.95086 0.00024 0.00000 0.01463 0.01359 1.96445 A43 1.94240 -0.00001 0.00000 -0.00288 -0.00236 1.94003 A44 1.89828 -0.00005 0.00000 -0.00281 -0.00276 1.89552 A45 1.93148 -0.00004 0.00000 -0.00501 -0.00468 1.92681 A46 1.89703 -0.00020 0.00000 -0.00259 -0.00231 1.89472 A47 1.83961 0.00004 0.00000 -0.00240 -0.00255 1.83706 A48 1.86705 0.00021 0.00000 -0.00049 -0.00108 1.86597 A49 1.86324 -0.00011 0.00000 0.00020 0.00029 1.86353 A50 1.86106 0.00010 0.00000 -0.00018 -0.00011 1.86095 A51 1.88781 -0.00002 0.00000 0.00025 0.00046 1.88827 A52 1.90634 -0.00002 0.00000 -0.00367 -0.00380 1.90255 A53 1.89204 0.00002 0.00000 -0.00009 -0.00030 1.89174 A54 1.87545 -0.00012 0.00000 0.00405 0.00383 1.87928 A55 2.03389 0.00005 0.00000 -0.00032 -0.00006 2.03383 A56 0.99237 -0.00001 0.00000 -0.02248 -0.02246 0.96990 A57 1.90794 -0.00003 0.00000 -0.00035 -0.00127 1.90667 A58 1.88129 -0.00003 0.00000 -0.05056 -0.05013 1.83116 D1 -1.31997 -0.00032 0.00000 -0.02140 -0.02162 -1.34159 D2 -3.00777 -0.00006 0.00000 -0.01207 -0.01201 -3.01978 D3 0.68033 -0.00004 0.00000 -0.01685 -0.01682 0.66350 D4 0.84163 -0.00029 0.00000 -0.02312 -0.02347 0.81816 D5 -0.84617 -0.00003 0.00000 -0.01379 -0.01386 -0.86003 D6 2.84193 -0.00001 0.00000 -0.01857 -0.01867 2.82325 D7 2.83319 -0.00034 0.00000 -0.02322 -0.02342 2.80978 D8 1.14540 -0.00008 0.00000 -0.01389 -0.01381 1.13159 D9 -1.44969 -0.00006 0.00000 -0.01867 -0.01862 -1.46831 D10 -0.21484 -0.00036 0.00000 -0.06401 -0.06445 -0.27929 D11 1.93637 -0.00026 0.00000 -0.07582 -0.07591 1.86046 D12 -2.33847 -0.00025 0.00000 -0.07646 -0.07674 -2.41521 D13 -2.36931 -0.00035 0.00000 -0.06721 -0.06740 -2.43670 D14 -0.21810 -0.00025 0.00000 -0.07902 -0.07886 -0.29695 D15 1.79025 -0.00024 0.00000 -0.07966 -0.07969 1.71057 D16 1.90739 -0.00029 0.00000 -0.06489 -0.06518 1.84220 D17 -2.22459 -0.00019 0.00000 -0.07670 -0.07664 -2.30123 D18 -0.21624 -0.00018 0.00000 -0.07734 -0.07747 -0.29371 D19 -1.48561 0.00017 0.00000 0.04068 0.04116 -1.44445 D20 0.72671 0.00019 0.00000 0.04616 0.04600 0.77271 D21 2.77376 0.00014 0.00000 0.04414 0.04418 2.81794 D22 1.07215 0.00024 0.00000 -0.00084 -0.00078 1.07137 D23 -0.91687 0.00020 0.00000 -0.00107 -0.00082 -0.91768 D24 -2.87925 0.00023 0.00000 0.00210 0.00209 -2.87716 D25 3.12071 0.00015 0.00000 -0.00708 -0.00695 3.11376 D26 1.13170 0.00011 0.00000 -0.00732 -0.00699 1.12471 D27 -0.83069 0.00014 0.00000 -0.00415 -0.00409 -0.83477 D28 -1.09502 0.00014 0.00000 -0.01607 -0.01519 -1.11021 D29 -3.08404 0.00010 0.00000 -0.01630 -0.01522 -3.09926 D30 1.23677 0.00014 0.00000 -0.01313 -0.01232 1.22445 D31 -0.76256 0.00030 0.00000 0.07628 0.07644 -0.68612 D32 -2.93204 0.00018 0.00000 0.07412 0.07420 -2.85784 D33 1.33205 0.00017 0.00000 0.08032 0.08024 1.41229 D34 1.25881 0.00045 0.00000 0.08853 0.08846 1.34727 D35 -0.91067 0.00033 0.00000 0.08637 0.08622 -0.82445 D36 -2.92976 0.00032 0.00000 0.09257 0.09226 -2.83750 D37 2.93262 0.00033 0.00000 0.07086 0.07112 3.00375 D38 0.76314 0.00021 0.00000 0.06870 0.06888 0.83202 D39 -1.25595 0.00021 0.00000 0.07491 0.07493 -1.18103 D40 1.14736 0.00002 0.00000 0.02298 0.02285 1.17020 D41 -1.00105 0.00002 0.00000 0.02930 0.03020 -0.97085 D42 -3.00181 -0.00005 0.00000 0.03136 0.03125 -2.97056 D43 2.99562 0.00044 0.00000 0.08805 0.08791 3.08352 D44 0.84721 0.00043 0.00000 0.09437 0.09526 0.94247 D45 -1.15355 0.00037 0.00000 0.09643 0.09632 -1.05724 D46 -0.14439 0.00048 0.00000 0.09560 0.09568 -0.04870 D47 -2.29280 0.00047 0.00000 0.10192 0.10304 -2.18976 D48 1.98963 0.00041 0.00000 0.10398 0.10409 2.09372 D49 -1.12998 -0.00007 0.00000 -0.02576 -0.02648 -1.15646 D50 0.85578 -0.00027 0.00000 -0.02421 -0.02498 0.83080 D51 2.81253 -0.00020 0.00000 -0.02984 -0.03082 2.78171 D52 -3.12023 0.00015 0.00000 -0.01129 -0.01065 -3.13088 D53 -1.13447 -0.00004 0.00000 -0.00974 -0.00915 -1.14362 D54 0.82228 0.00003 0.00000 -0.01538 -0.01499 0.80729 D55 1.06866 0.00018 0.00000 0.00079 0.00105 1.06971 D56 3.05442 -0.00002 0.00000 0.00233 0.00255 3.05697 D57 -1.27202 0.00005 0.00000 -0.00330 -0.00329 -1.27531 D58 0.04638 -0.00014 0.00000 -0.03571 -0.03579 0.01059 D59 -3.11391 -0.00015 0.00000 -0.01664 -0.01684 -3.13076 D60 -1.29282 0.00038 0.00000 0.05790 0.05775 -1.23506 D61 1.83008 0.00037 0.00000 0.07697 0.07670 1.90678 D62 -3.09352 -0.00010 0.00000 -0.02765 -0.02751 -3.12103 D63 0.02938 -0.00011 0.00000 -0.00858 -0.00857 0.02081 D64 -0.21412 0.00044 0.00000 0.10493 0.10469 -0.10943 D65 1.99824 0.00043 0.00000 0.09977 0.09903 2.09727 D66 -2.25951 0.00043 0.00000 0.10415 0.10415 -2.15536 D67 -0.62183 -0.00001 0.00000 0.00091 0.00087 -0.62096 D68 1.10741 -0.00004 0.00000 -0.06621 -0.06616 1.04125 D69 0.37572 -0.00034 0.00000 -0.07775 -0.07778 0.29795 D70 -1.40194 -0.00032 0.00000 -0.10336 -0.10393 -1.50587 D71 0.03641 -0.00027 0.00000 0.00432 0.00397 0.04038 D72 -1.80115 -0.00025 0.00000 -0.00542 -0.00497 -1.80612 D73 1.26622 -0.00056 0.00000 -0.08406 -0.08402 1.18220 D74 1.94237 -0.00010 0.00000 0.00736 0.00679 1.94916 D75 0.10481 -0.00008 0.00000 -0.00238 -0.00215 0.10266 D76 -3.11100 -0.00038 0.00000 -0.08102 -0.08120 3.09098 D77 -1.78871 0.00003 0.00000 0.02911 0.02886 -1.75986 D78 2.65691 0.00005 0.00000 0.01937 0.01992 2.67683 D79 -0.55890 -0.00026 0.00000 -0.05926 -0.05914 -0.61803 D80 1.87278 0.00004 0.00000 -0.01191 -0.01236 1.86041 D81 -0.11930 0.00008 0.00000 0.01177 0.01155 -0.10775 D82 -2.79461 -0.00006 0.00000 -0.00996 -0.00999 -2.80460 D83 -1.90079 0.00012 0.00000 -0.01931 -0.01877 -1.91956 D84 -0.04541 0.00002 0.00000 -0.00791 -0.00803 -0.05344 D85 -3.12953 0.00026 0.00000 0.05291 0.05311 -3.07641 D86 0.39706 -0.00021 0.00000 -0.05037 -0.05081 0.34625 D87 2.57263 -0.00008 0.00000 -0.04712 -0.04740 2.52523 D88 -1.69829 -0.00016 0.00000 -0.05427 -0.05434 -1.75263 D89 -2.72700 -0.00020 0.00000 -0.06823 -0.06858 -2.79558 D90 -0.55143 -0.00007 0.00000 -0.06499 -0.06517 -0.61659 D91 1.46084 -0.00015 0.00000 -0.07214 -0.07211 1.38873 D92 0.09081 -0.00006 0.00000 -0.01665 -0.01648 0.07433 D93 2.12257 0.00000 0.00000 -0.01672 -0.01666 2.10591 D94 -1.93082 0.00004 0.00000 -0.01946 -0.01900 -1.94983 D95 -0.02919 0.00004 0.00000 0.01507 0.01501 -0.01418 D96 -2.05812 0.00000 0.00000 0.01491 0.01468 -2.04344 D97 2.01305 0.00000 0.00000 0.01273 0.01245 2.02550 D98 0.50272 0.00001 0.00000 0.04991 0.04958 0.55230 D99 1.55459 -0.00002 0.00000 0.01459 0.01376 1.56835 D100 -1.50969 -0.00003 0.00000 0.04984 0.04962 -1.46008 D101 -0.45782 -0.00006 0.00000 0.01452 0.01379 -0.44402 D102 2.64768 0.00000 0.00000 0.04700 0.04705 2.69473 D103 -2.58363 -0.00003 0.00000 0.01168 0.01122 -2.57240 Item Value Threshold Converged? Maximum Force 0.001338 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.300976 0.001800 NO RMS Displacement 0.045885 0.001200 NO Predicted change in Energy=-1.165273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778774 -0.609982 1.415202 2 6 0 0.998482 -1.200893 0.065101 3 6 0 1.528795 1.577657 0.302354 4 6 0 0.873358 0.924162 1.481944 5 1 0 -0.208706 -0.937857 1.802191 6 1 0 1.528942 -1.051052 2.109306 7 1 0 -0.150260 1.344116 1.601439 8 1 0 1.427574 1.215827 2.398737 9 6 0 -0.844377 -0.863803 -1.045204 10 6 0 -1.025171 0.512068 -1.125354 11 1 0 1.538333 2.667425 0.335771 12 1 0 0.821851 -2.265443 -0.029577 13 6 0 2.058490 0.908859 -0.728773 14 6 0 2.037793 -0.590211 -0.816029 15 1 0 1.910646 -0.914354 -1.868828 16 1 0 3.038864 -0.978106 -0.507953 17 1 0 2.534924 1.418251 -1.562836 18 8 0 -1.814556 -1.395597 -0.169261 19 8 0 -1.998744 0.931397 -0.230875 20 6 0 -2.522099 -0.267016 0.413671 21 1 0 -0.519057 1.309500 -1.618505 22 1 0 -0.502501 -1.587234 -1.758056 23 1 0 -3.585159 -0.360741 0.159083 24 1 0 -2.277351 -0.204762 1.482162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490040 0.000000 3 C 2.566461 2.838637 0.000000 4 C 1.538505 2.557138 1.499362 0.000000 5 H 1.110126 2.131660 3.405324 2.177277 0.000000 6 H 1.113137 2.117218 3.189856 2.173670 1.768206 7 H 2.171702 3.187007 2.135741 1.112850 2.291533 8 H 2.172984 3.386814 2.129786 1.110286 2.769772 9 C 2.958487 2.177737 3.661774 3.540326 2.918428 10 C 3.311742 2.906302 3.113931 3.251496 3.367405 11 H 3.533199 3.915174 1.090323 2.189720 4.266216 12 H 2.197679 1.083250 3.921653 3.530004 2.485942 13 C 2.922529 2.490965 1.338317 2.508394 3.867340 14 C 2.562014 1.493148 2.491890 2.988297 3.467376 15 H 3.486923 2.157367 3.327155 3.960275 4.238938 16 H 2.990325 2.131005 3.077146 3.502531 3.985611 17 H 4.008304 3.445395 2.125239 3.503657 4.939855 18 O 3.138960 2.829491 4.498961 3.915691 2.583583 19 O 3.577712 3.690207 3.625674 3.344064 3.291156 20 C 3.466476 3.658978 4.452521 3.753563 2.780253 21 H 3.817349 3.382237 2.820515 3.420539 4.104644 22 H 3.558968 2.392929 4.288121 4.324082 3.630890 23 H 4.547952 4.660950 5.470871 4.824863 3.799119 24 H 3.083600 3.705593 4.365285 3.346854 2.217913 6 7 8 9 10 6 H 0.000000 7 H 2.968918 0.000000 8 H 2.287528 1.772485 0.000000 9 C 3.952043 3.515883 4.620320 0.000000 10 C 4.407931 2.982142 4.350913 1.390012 0.000000 11 H 4.119780 2.490865 2.524922 4.478166 3.654039 12 H 2.559208 4.078497 4.287523 2.402584 3.510952 13 C 3.489464 3.240049 3.205246 3.416006 3.134275 14 C 3.004811 3.791221 3.737494 2.904183 3.269931 15 H 3.998742 4.625017 4.794073 2.875946 3.347604 16 H 3.022454 4.473562 3.982265 3.921895 4.372434 17 H 4.538070 4.150705 4.118404 4.110401 3.699572 18 O 4.060733 3.662143 4.891376 1.411144 2.275177 19 O 4.674517 2.635262 4.328442 2.284390 1.387002 20 C 4.461034 3.103572 4.662535 2.302004 2.283936 21 H 4.864471 3.241181 4.465017 2.271069 1.065480 22 H 4.401220 4.472482 5.372268 1.071629 2.254011 23 H 5.516695 4.097006 5.712190 3.035665 2.994180 24 H 3.949352 2.633964 4.072426 2.979149 2.980091 11 12 13 14 15 11 H 0.000000 12 H 4.998001 0.000000 13 C 2.120466 3.477692 0.000000 14 C 3.491175 2.214368 1.501750 0.000000 15 H 4.222323 2.528589 2.155385 1.108882 0.000000 16 H 4.031545 2.607916 2.137879 1.116922 1.768876 17 H 2.481600 4.342247 1.087259 2.199723 2.434009 18 O 5.291982 2.779709 4.541371 3.988427 4.122772 19 O 3.980677 4.268028 4.087733 4.353312 4.623096 20 C 5.010401 3.920737 4.865147 4.733839 5.027730 21 H 3.145792 4.135571 2.756064 3.284868 3.303278 22 H 5.162483 2.280683 3.721367 2.886964 2.507651 23 H 5.954089 4.804708 5.852431 5.711488 5.884112 24 H 4.911529 4.017065 4.992785 4.904154 5.410358 16 17 18 19 20 16 H 0.000000 17 H 2.666320 0.000000 18 O 4.883102 5.364492 0.000000 19 O 5.394484 4.750294 2.335086 0.000000 20 C 5.681491 5.685085 1.454002 1.457921 0.000000 21 H 4.373244 3.056424 3.331093 2.063481 3.259957 22 H 3.804610 4.277499 2.069416 3.303714 3.246251 23 H 6.686086 6.601911 2.076963 2.082883 1.097131 24 H 5.728940 5.921501 2.087933 2.074362 1.097931 21 22 23 24 21 H 0.000000 22 H 2.900141 0.000000 23 H 3.917972 3.831773 0.000000 24 H 3.872819 3.944659 1.866877 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739602 0.030813 1.571636 2 6 0 0.781986 -1.164878 0.683522 3 6 0 1.833027 1.232151 -0.415305 4 6 0 1.122432 1.360341 0.898737 5 1 0 -0.272720 0.119345 2.018565 6 1 0 1.425451 -0.153602 2.428769 7 1 0 0.202089 1.968206 0.750736 8 1 0 1.763381 1.947429 1.589568 9 6 0 -1.014848 -1.066089 -0.542923 10 6 0 -0.938656 0.108484 -1.282318 11 1 0 2.047750 2.180582 -0.908433 12 1 0 0.405174 -2.090012 1.102535 13 6 0 2.179834 0.065164 -0.971145 14 6 0 1.875113 -1.257900 -0.329350 15 1 0 1.640839 -2.017611 -1.102381 16 1 0 2.799182 -1.628782 0.176673 17 1 0 2.703876 0.012669 -1.922331 18 8 0 -2.025625 -0.920800 0.431012 19 8 0 -1.774022 1.078617 -0.748671 20 6 0 -2.481769 0.458209 0.364757 21 1 0 -0.315790 0.461069 -2.071602 22 1 0 -0.847779 -2.092129 -0.803146 23 1 0 -3.554255 0.453461 0.133572 24 1 0 -2.180349 0.979075 1.283069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8249527 0.9190611 0.8690717 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 383.4354671847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999166 0.038933 0.003748 0.011764 Ang= 4.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0431 S= 0.6371 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.383274632629E-01 A.U. after 24 cycles NFock= 23 Conv=0.36D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0398 S= 0.6357 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0398, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155575 -0.000664441 0.000351806 2 6 0.000205415 -0.000344489 -0.000383976 3 6 0.001706890 -0.001353238 -0.001296788 4 6 -0.000430107 0.001445598 0.000017562 5 1 -0.000081374 0.000037895 0.000272590 6 1 0.000147027 -0.000124148 -0.000081194 7 1 0.000312131 0.000390937 -0.001343559 8 1 -0.000366344 0.000133597 0.000146662 9 6 -0.000795551 -0.000727372 -0.000252273 10 6 0.000502535 0.000395602 -0.000201108 11 1 0.000409605 -0.000306916 0.000517220 12 1 0.000155996 -0.000004653 0.000060427 13 6 -0.000578484 0.000602625 0.001687625 14 6 0.000116502 0.001018314 -0.000190082 15 1 -0.000265001 0.000240527 0.000086879 16 1 0.000012039 0.000010905 -0.000289106 17 1 0.000113198 -0.000122281 0.000189214 18 8 -0.000364885 0.000687580 0.000423592 19 8 -0.000349457 0.000324656 -0.000044749 20 6 -0.000058096 -0.000714420 0.000332374 21 1 -0.000194753 -0.000028572 -0.000051820 22 1 0.000028124 -0.000148348 0.000052589 23 1 0.000020748 -0.000080777 0.000028431 24 1 -0.000401733 -0.000668581 -0.000032313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706890 RMS 0.000545507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920013 RMS 0.000254349 Search for a saddle point. Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05652 0.00047 0.00077 0.00137 0.00210 Eigenvalues --- 0.00438 0.00622 0.00823 0.00983 0.01202 Eigenvalues --- 0.01438 0.01500 0.01606 0.01760 0.01902 Eigenvalues --- 0.02034 0.02317 0.02462 0.02755 0.02900 Eigenvalues --- 0.03150 0.03233 0.03327 0.03476 0.03658 Eigenvalues --- 0.03884 0.04116 0.04267 0.04426 0.04581 Eigenvalues --- 0.05045 0.05330 0.05559 0.06239 0.06640 Eigenvalues --- 0.06844 0.07613 0.08981 0.09657 0.10277 Eigenvalues --- 0.12159 0.14115 0.18076 0.18978 0.21914 Eigenvalues --- 0.22690 0.23103 0.24037 0.24659 0.25133 Eigenvalues --- 0.25471 0.25828 0.26068 0.26374 0.26483 Eigenvalues --- 0.27284 0.27692 0.28592 0.29896 0.31457 Eigenvalues --- 0.32487 0.33147 0.35085 0.38848 0.44391 Eigenvalues --- 0.53446 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 R14 1 0.83293 0.15453 0.12337 -0.11359 0.10977 D77 D79 A57 D6 A27 1 0.10133 0.09725 0.08760 -0.08648 -0.08133 RFO step: Lambda0=1.858419014D-06 Lambda=-1.23620977D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.05521056 RMS(Int)= 0.00228152 Iteration 2 RMS(Cart)= 0.00262741 RMS(Int)= 0.00100908 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00100906 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81577 0.00023 0.00000 0.00059 -0.00045 2.81532 R2 2.90735 0.00058 0.00000 -0.00076 -0.00178 2.90557 R3 2.09784 0.00010 0.00000 -0.00081 -0.00153 2.09630 R4 2.10352 0.00010 0.00000 0.00043 0.00043 2.10396 R5 4.11533 0.00034 0.00000 0.00853 0.00955 4.12488 R6 2.04705 -0.00003 0.00000 0.00055 0.00055 2.04760 R7 2.82164 0.00039 0.00000 0.00271 0.00314 2.82478 R8 2.83338 -0.00049 0.00000 -0.00030 0.00040 2.83378 R9 5.88448 0.00057 0.00000 0.17312 0.17104 6.05552 R10 2.06041 -0.00029 0.00000 0.00102 0.00102 2.06143 R11 2.52905 -0.00192 0.00000 -0.01042 -0.00976 2.51930 R12 2.10298 0.00008 0.00000 0.00392 0.00496 2.10795 R13 2.09814 -0.00003 0.00000 -0.00144 -0.00144 2.09669 R14 4.19125 -0.00006 0.00000 0.04593 0.04498 4.23623 R15 4.97747 0.00081 0.00000 0.15851 0.16026 5.13773 R16 2.62674 0.00022 0.00000 0.00135 0.00101 2.62775 R17 2.66668 0.00016 0.00000 -0.00066 0.00046 2.66714 R18 2.02508 0.00007 0.00000 0.00032 0.00032 2.02540 R19 2.62105 0.00035 0.00000 0.00117 0.00000 2.62105 R20 2.01347 -0.00009 0.00000 0.00164 0.00164 2.01510 R21 2.83790 -0.00048 0.00000 -0.00247 -0.00140 2.83649 R22 2.05462 -0.00015 0.00000 0.00143 0.00143 2.05605 R23 2.09548 -0.00012 0.00000 0.00136 0.00136 2.09684 R24 2.11068 -0.00007 0.00000 0.00001 0.00001 2.11068 R25 2.74767 -0.00046 0.00000 -0.00017 0.00102 2.74869 R26 2.75507 0.00054 0.00000 -0.00061 -0.00177 2.75330 R27 2.07328 -0.00002 0.00000 0.00042 0.00042 2.07370 R28 2.07479 -0.00031 0.00000 -0.00156 -0.00081 2.07398 A1 2.01052 -0.00035 0.00000 -0.00220 -0.00359 2.00693 A2 1.90699 0.00011 0.00000 0.00523 0.00591 1.91290 A3 1.88440 0.00016 0.00000 -0.00143 -0.00077 1.88363 A4 1.91142 0.00013 0.00000 -0.00365 -0.00372 1.90770 A5 1.90354 0.00007 0.00000 0.00162 0.00218 1.90572 A6 1.83907 -0.00009 0.00000 0.00069 0.00036 1.83943 A7 1.85022 -0.00009 0.00000 0.00787 0.00700 1.85721 A8 2.03184 0.00002 0.00000 -0.00120 -0.00087 2.03097 A9 2.06591 -0.00028 0.00000 0.00552 0.00446 2.07038 A10 1.54036 -0.00013 0.00000 -0.00805 -0.00810 1.53227 A11 1.79758 0.00025 0.00000 -0.00007 0.00115 1.79873 A12 2.05313 0.00026 0.00000 -0.00512 -0.00450 2.04863 A13 1.42329 -0.00026 0.00000 -0.08321 -0.08393 1.33936 A14 1.99911 -0.00036 0.00000 -0.00350 0.00033 1.99944 A15 2.16682 0.00037 0.00000 0.00728 0.00436 2.17118 A16 1.94255 0.00010 0.00000 0.08035 0.07972 2.02228 A17 1.36981 0.00030 0.00000 0.00631 0.00728 1.37709 A18 2.11721 -0.00002 0.00000 -0.00384 -0.00478 2.11243 A19 2.01237 -0.00006 0.00000 -0.00450 -0.00565 2.00671 A20 1.90118 -0.00005 0.00000 0.00124 -0.00099 1.90019 A21 1.90547 -0.00001 0.00000 0.00122 0.00155 1.90702 A22 1.89874 0.00023 0.00000 -0.00607 -0.00420 1.89453 A23 1.89328 -0.00014 0.00000 0.00817 0.00859 1.90187 A24 1.84559 0.00003 0.00000 0.00031 0.00122 1.84681 A25 2.32092 0.00006 0.00000 0.03129 0.03002 2.35094 A26 2.11302 -0.00012 0.00000 -0.00321 -0.00946 2.10356 A27 1.86782 -0.00020 0.00000 -0.02745 -0.02782 1.84000 A28 1.77928 0.00009 0.00000 0.01429 0.01435 1.79364 A29 1.53548 0.00007 0.00000 0.00594 0.00623 1.54171 A30 1.89588 0.00005 0.00000 0.00072 0.00046 1.89634 A31 2.30682 -0.00008 0.00000 0.00691 0.00675 2.31357 A32 1.95826 0.00008 0.00000 -0.00179 -0.00136 1.95690 A33 1.77788 -0.00002 0.00000 0.00659 0.00625 1.78413 A34 1.74829 0.00020 0.00000 0.02732 0.02553 1.77382 A35 1.12243 0.00004 0.00000 -0.04451 -0.04356 1.07887 A36 1.93196 -0.00012 0.00000 -0.00148 -0.00100 1.93097 A37 2.35423 0.00000 0.00000 -0.00326 -0.00373 2.35050 A38 1.98848 0.00015 0.00000 0.00212 0.00179 1.99027 A39 2.13904 0.00032 0.00000 0.00534 0.00454 2.14358 A40 2.12981 -0.00011 0.00000 -0.00074 -0.00037 2.12944 A41 2.01434 -0.00021 0.00000 -0.00460 -0.00424 2.01010 A42 1.96445 0.00005 0.00000 0.01393 0.01282 1.97727 A43 1.94003 0.00000 0.00000 -0.00422 -0.00356 1.93647 A44 1.89552 0.00007 0.00000 -0.00063 -0.00067 1.89485 A45 1.92681 0.00002 0.00000 -0.00646 -0.00624 1.92057 A46 1.89472 -0.00017 0.00000 -0.00202 -0.00158 1.89315 A47 1.83706 0.00002 0.00000 -0.00155 -0.00170 1.83536 A48 1.86597 0.00014 0.00000 0.00061 -0.00025 1.86572 A49 1.86353 -0.00012 0.00000 0.00071 0.00103 1.86456 A50 1.86095 0.00007 0.00000 0.00022 0.00035 1.86130 A51 1.88827 -0.00007 0.00000 0.00108 0.00166 1.88993 A52 1.90255 0.00009 0.00000 -0.00256 -0.00292 1.89963 A53 1.89174 0.00007 0.00000 -0.00120 -0.00169 1.89004 A54 1.87928 -0.00019 0.00000 0.00338 0.00291 1.88219 A55 2.03383 0.00003 0.00000 -0.00083 -0.00025 2.03358 A56 0.96990 0.00009 0.00000 -0.02104 -0.02089 0.94901 A57 1.90667 0.00011 0.00000 0.00356 0.00180 1.90847 A58 1.83116 -0.00013 0.00000 -0.09073 -0.09009 1.74107 D1 -1.34159 -0.00019 0.00000 0.00337 0.00336 -1.33823 D2 -3.01978 0.00001 0.00000 0.00901 0.00941 -3.01037 D3 0.66350 -0.00009 0.00000 0.01214 0.01255 0.67605 D4 0.81816 -0.00019 0.00000 0.00110 0.00050 0.81865 D5 -0.86003 0.00001 0.00000 0.00675 0.00655 -0.85348 D6 2.82325 -0.00009 0.00000 0.00987 0.00968 2.83294 D7 2.80978 -0.00016 0.00000 0.00384 0.00355 2.81332 D8 1.13159 0.00004 0.00000 0.00948 0.00960 1.14119 D9 -1.46831 -0.00006 0.00000 0.01261 0.01273 -1.45558 D10 -0.27929 -0.00037 0.00000 -0.10331 -0.10394 -0.38323 D11 1.86046 -0.00015 0.00000 -0.11351 -0.11417 1.74628 D12 -2.41521 -0.00015 0.00000 -0.11181 -0.11242 -2.52763 D13 -2.43670 -0.00036 0.00000 -0.10572 -0.10618 -2.54288 D14 -0.29695 -0.00013 0.00000 -0.11592 -0.11641 -0.41336 D15 1.71057 -0.00013 0.00000 -0.11422 -0.11466 1.59591 D16 1.84220 -0.00035 0.00000 -0.10545 -0.10577 1.73643 D17 -2.30123 -0.00013 0.00000 -0.11565 -0.11601 -2.41724 D18 -0.29371 -0.00013 0.00000 -0.11395 -0.11425 -0.40797 D19 -1.44445 0.00022 0.00000 0.05654 0.05707 -1.38737 D20 0.77271 -0.00007 0.00000 0.05488 0.05405 0.82676 D21 2.81794 0.00003 0.00000 0.05536 0.05496 2.87290 D22 1.07137 0.00022 0.00000 -0.02731 -0.02753 1.04383 D23 -0.91768 0.00021 0.00000 -0.02415 -0.02375 -0.94143 D24 -2.87716 0.00011 0.00000 -0.02428 -0.02454 -2.90170 D25 3.11376 0.00020 0.00000 -0.03016 -0.03018 3.08358 D26 1.12471 0.00018 0.00000 -0.02700 -0.02639 1.09832 D27 -0.83477 0.00008 0.00000 -0.02713 -0.02718 -0.86195 D28 -1.11021 0.00046 0.00000 -0.03741 -0.03669 -1.14689 D29 -3.09926 0.00044 0.00000 -0.03425 -0.03290 -3.13216 D30 1.22445 0.00034 0.00000 -0.03438 -0.03369 1.19076 D31 -0.68612 0.00026 0.00000 0.07165 0.07175 -0.61438 D32 -2.85784 0.00021 0.00000 0.07291 0.07307 -2.78477 D33 1.41229 0.00014 0.00000 0.07749 0.07748 1.48977 D34 1.34727 0.00019 0.00000 0.08436 0.08376 1.43103 D35 -0.82445 0.00013 0.00000 0.08562 0.08508 -0.73936 D36 -2.83750 0.00006 0.00000 0.09020 0.08950 -2.74800 D37 3.00375 0.00024 0.00000 0.07355 0.07375 3.07750 D38 0.83202 0.00018 0.00000 0.07481 0.07508 0.90710 D39 -1.18103 0.00012 0.00000 0.07939 0.07949 -1.10154 D40 1.17020 0.00036 0.00000 0.05939 0.05866 1.22886 D41 -0.97085 0.00029 0.00000 0.06568 0.06714 -0.90371 D42 -2.97056 0.00021 0.00000 0.06418 0.06339 -2.90717 D43 3.08352 0.00037 0.00000 0.11177 0.11150 -3.08816 D44 0.94247 0.00029 0.00000 0.11806 0.11998 1.06245 D45 -1.05724 0.00021 0.00000 0.11656 0.11623 -0.94101 D46 -0.04870 0.00033 0.00000 0.11898 0.11943 0.07073 D47 -2.18976 0.00026 0.00000 0.12526 0.12792 -2.06184 D48 2.09372 0.00018 0.00000 0.12377 0.12416 2.21788 D49 -1.15646 -0.00039 0.00000 -0.06587 -0.06616 -1.22262 D50 0.83080 -0.00046 0.00000 -0.05709 -0.05713 0.77366 D51 2.78171 -0.00039 0.00000 -0.06699 -0.06743 2.71428 D52 -3.13088 0.00009 0.00000 -0.03251 -0.03113 3.12118 D53 -1.14362 0.00001 0.00000 -0.02374 -0.02210 -1.16573 D54 0.80729 0.00009 0.00000 -0.03363 -0.03240 0.77489 D55 1.06971 0.00001 0.00000 -0.02931 -0.02998 1.03973 D56 3.05697 -0.00007 0.00000 -0.02053 -0.02096 3.03601 D57 -1.27531 0.00001 0.00000 -0.03043 -0.03125 -1.30656 D58 0.01059 -0.00003 0.00000 -0.03253 -0.03260 -0.02201 D59 -3.13076 -0.00008 0.00000 -0.01881 -0.01927 3.13315 D60 -1.23506 0.00023 0.00000 0.07286 0.07307 -1.16199 D61 1.90678 0.00018 0.00000 0.08658 0.08640 1.99318 D62 -3.12103 -0.00006 0.00000 -0.02486 -0.02421 3.13795 D63 0.02081 -0.00011 0.00000 -0.01115 -0.01088 0.00993 D64 -0.10943 0.00030 0.00000 0.14829 0.14702 0.03759 D65 2.09727 0.00035 0.00000 0.13937 0.13647 2.23374 D66 -2.15536 0.00031 0.00000 0.14609 0.14505 -2.01031 D67 -0.62096 0.00017 0.00000 0.01034 0.01088 -0.61008 D68 1.04125 -0.00003 0.00000 -0.11110 -0.11120 0.93005 D69 0.29795 -0.00026 0.00000 -0.11054 -0.10976 0.18819 D70 -1.50587 -0.00048 0.00000 -0.17071 -0.17132 -1.67720 D71 0.04038 -0.00002 0.00000 0.02938 0.02813 0.06851 D72 -1.80612 -0.00019 0.00000 -0.00365 -0.00299 -1.80911 D73 1.18220 0.00001 0.00000 -0.02692 -0.02701 1.15519 D74 1.94916 0.00000 0.00000 0.03329 0.03186 1.98101 D75 0.10266 -0.00017 0.00000 0.00026 0.00073 0.10339 D76 3.09098 0.00004 0.00000 -0.02301 -0.02329 3.06769 D77 -1.75986 0.00013 0.00000 0.04464 0.04356 -1.71629 D78 2.67683 -0.00004 0.00000 0.01162 0.01244 2.68927 D79 -0.61803 0.00016 0.00000 -0.01165 -0.01158 -0.62961 D80 1.86041 -0.00005 0.00000 -0.01477 -0.01570 1.84472 D81 -0.10775 0.00011 0.00000 0.00918 0.00878 -0.09898 D82 -2.80460 0.00007 0.00000 -0.00264 -0.00311 -2.80771 D83 -1.91956 0.00010 0.00000 -0.02876 -0.02820 -1.94776 D84 -0.05344 0.00013 0.00000 -0.00961 -0.00990 -0.06334 D85 -3.07641 -0.00002 0.00000 0.00884 0.00924 -3.06718 D86 0.34625 -0.00018 0.00000 -0.06360 -0.06431 0.28193 D87 2.52523 -0.00013 0.00000 -0.06374 -0.06429 2.46095 D88 -1.75263 -0.00020 0.00000 -0.07024 -0.07056 -1.82318 D89 -2.79558 -0.00014 0.00000 -0.07648 -0.07680 -2.87238 D90 -0.61659 -0.00009 0.00000 -0.07662 -0.07677 -0.69337 D91 1.38873 -0.00015 0.00000 -0.08312 -0.08304 1.30569 D92 0.07433 -0.00005 0.00000 -0.01479 -0.01451 0.05982 D93 2.10591 0.00004 0.00000 -0.01553 -0.01548 2.09043 D94 -1.94983 0.00009 0.00000 -0.01757 -0.01664 -1.96647 D95 -0.01418 -0.00005 0.00000 0.01497 0.01493 0.00075 D96 -2.04344 -0.00004 0.00000 0.01419 0.01366 -2.02978 D97 2.02550 0.00000 0.00000 0.01378 0.01317 2.03867 D98 0.55230 -0.00006 0.00000 0.06789 0.06777 0.62006 D99 1.56835 0.00001 0.00000 0.02357 0.02082 1.58917 D100 -1.46008 -0.00009 0.00000 0.06716 0.06732 -1.39276 D101 -0.44402 -0.00002 0.00000 0.02284 0.02037 -0.42365 D102 2.69473 -0.00006 0.00000 0.06664 0.06743 2.76215 D103 -2.57240 0.00002 0.00000 0.02232 0.02048 -2.55192 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.332729 0.001800 NO RMS Displacement 0.055172 0.001200 NO Predicted change in Energy=-9.753291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782401 -0.576526 1.410030 2 6 0 0.990693 -1.180790 0.064301 3 6 0 1.617713 1.584886 0.318934 4 6 0 0.861202 0.958440 1.452061 5 1 0 -0.195514 -0.904817 1.818060 6 1 0 1.547430 -1.001229 2.098465 7 1 0 -0.174418 1.372841 1.459350 8 1 0 1.320416 1.275283 2.411108 9 6 0 -0.866547 -0.877965 -1.041837 10 6 0 -1.048798 0.499796 -1.088461 11 1 0 1.714405 2.669555 0.383117 12 1 0 0.816002 -2.247088 -0.016665 13 6 0 2.127816 0.909133 -0.710849 14 6 0 2.022165 -0.582800 -0.837322 15 1 0 1.835061 -0.862475 -1.894671 16 1 0 3.014767 -1.030204 -0.588134 17 1 0 2.664184 1.405058 -1.517167 18 8 0 -1.836872 -1.432738 -0.180029 19 8 0 -2.023123 0.894886 -0.183823 20 6 0 -2.554605 -0.319449 0.420920 21 1 0 -0.529901 1.309517 -1.549103 22 1 0 -0.515363 -1.587574 -1.764243 23 1 0 -3.613946 -0.405093 0.147700 24 1 0 -2.326320 -0.288432 1.493969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489801 0.000000 3 C 2.561238 2.847271 0.000000 4 C 1.537563 2.553224 1.499573 0.000000 5 H 1.109316 2.135162 3.425462 2.173093 0.000000 6 H 1.113367 2.116607 3.140009 2.174638 1.767987 7 H 2.172089 3.134434 2.134771 1.115477 2.305829 8 H 2.172744 3.412992 2.135751 1.109522 2.720769 9 C 2.970108 2.182792 3.753515 3.546410 2.937689 10 C 3.279362 2.883184 3.204444 3.211339 3.338996 11 H 3.529904 3.930720 1.090860 2.190550 4.299185 12 H 2.197126 1.083542 3.929299 3.526274 2.488186 13 C 2.918125 2.502336 1.333154 2.506975 3.883768 14 C 2.566640 1.494808 2.489853 2.994083 3.474600 15 H 3.480073 2.156816 3.307093 3.932525 4.231950 16 H 3.030171 2.131953 3.100520 3.571406 4.013900 17 H 4.004530 3.462401 2.121015 3.502360 4.963580 18 O 3.181506 2.849263 4.614020 3.957405 2.639151 19 O 3.546320 3.667844 3.739593 3.316547 3.253709 20 C 3.489991 3.665818 4.587497 3.789985 2.803563 21 H 3.746434 3.334202 2.859657 3.326470 4.043869 22 H 3.575251 2.403591 4.353636 4.326862 3.660786 23 H 4.577197 4.670263 5.599964 4.856699 3.837382 24 H 3.123170 3.720595 4.521662 3.422972 2.241718 6 7 8 9 10 6 H 0.000000 7 H 3.001573 0.000000 8 H 2.309066 1.774793 0.000000 9 C 3.962824 3.435274 4.619752 0.000000 10 C 4.376068 2.831623 4.296689 1.390545 0.000000 11 H 4.055238 2.531284 2.492383 4.612668 3.809027 12 H 2.561431 4.032796 4.307622 2.399259 3.488782 13 C 3.446531 3.197666 3.245393 3.502782 3.225061 14 C 3.003215 3.731516 3.807522 2.910946 3.265869 15 H 4.005886 4.503788 4.834729 2.833064 3.289742 16 H 3.061328 4.487507 4.145063 3.910706 4.370788 17 H 4.484434 4.113192 4.153781 4.231335 3.845715 18 O 4.102590 3.650013 4.900596 1.411388 2.276180 19 O 4.642514 2.519160 4.249426 2.284043 1.387002 20 C 4.483935 3.099593 4.638945 2.302420 2.284042 21 H 4.791618 3.030044 4.371284 2.270623 1.066346 22 H 4.418081 4.389972 5.385127 1.071796 2.257953 23 H 5.549835 4.088010 5.682835 3.030974 2.987792 24 H 3.984901 2.718770 4.072473 2.984760 2.987023 11 12 13 14 15 11 H 0.000000 12 H 5.014013 0.000000 13 C 2.113470 3.487761 0.000000 14 C 3.487406 2.213178 1.501007 0.000000 15 H 4.204535 2.546083 2.150752 1.109601 0.000000 16 H 4.040109 2.577198 2.136064 1.116926 1.768298 17 H 2.472268 4.359524 1.088017 2.196806 2.443698 18 O 5.455045 2.779856 4.635178 4.005820 4.092468 19 O 4.176121 4.237991 4.184286 4.356027 4.571751 20 C 5.211528 3.907463 4.971457 4.753877 4.992596 21 H 3.258847 4.099910 2.815392 3.255846 3.229553 22 H 5.263665 2.293801 3.785443 2.882326 2.463184 23 H 6.156315 4.800458 5.952489 5.724298 5.837136 24 H 5.129439 3.999066 5.112212 4.942761 5.397175 16 17 18 19 20 16 H 0.000000 17 H 2.629926 0.000000 18 O 4.885385 5.486395 0.000000 19 O 5.408306 4.899891 2.335066 0.000000 20 C 5.704495 5.828024 1.454542 1.456982 0.000000 21 H 4.354587 3.195673 3.332042 2.065339 3.260974 22 H 3.762408 4.373375 2.068839 3.306611 3.246781 23 H 6.698660 6.742651 2.078810 2.081002 1.097354 24 H 5.780362 6.069594 2.085968 2.075368 1.097501 21 22 23 24 21 H 0.000000 22 H 2.905105 0.000000 23 H 3.915401 3.828186 0.000000 24 H 3.878254 3.947566 1.866556 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725757 0.115236 1.553780 2 6 0 0.748905 -1.126262 0.730583 3 6 0 1.951312 1.180563 -0.426884 4 6 0 1.126137 1.397807 0.806247 5 1 0 -0.282166 0.248846 1.997425 6 1 0 1.411628 -0.033866 2.418035 7 1 0 0.201509 1.952895 0.521240 8 1 0 1.679455 2.066666 1.497264 9 6 0 -1.046239 -1.077006 -0.510228 10 6 0 -0.937387 0.080984 -1.272346 11 1 0 2.275676 2.096565 -0.922570 12 1 0 0.351519 -2.020117 1.196599 13 6 0 2.266945 -0.016886 -0.920636 14 6 0 1.845983 -1.302072 -0.269398 15 1 0 1.562378 -2.045273 -1.042983 16 1 0 2.731901 -1.743105 0.248447 17 1 0 2.862730 -0.129373 -1.824056 18 8 0 -2.076109 -0.898094 0.438126 19 8 0 -1.770372 1.072819 -0.776188 20 6 0 -2.520000 0.482421 0.324849 21 1 0 -0.279108 0.412085 -2.043147 22 1 0 -0.880696 -2.111601 -0.735963 23 1 0 -3.583801 0.481024 0.055570 24 1 0 -2.247652 1.018749 1.242830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8554482 0.9012901 0.8462036 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 382.6684407365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 0.021558 0.006371 0.007628 Ang= 2.72 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0398 S= 0.6357 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.393248215697E-01 A.U. after 22 cycles NFock= 21 Conv=0.70D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0399 S= 0.6357 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0399, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404041 -0.000429538 0.000346939 2 6 0.001280868 -0.000397501 -0.000662147 3 6 -0.001320232 0.002585655 0.003448133 4 6 -0.000628439 0.001677905 -0.000230699 5 1 -0.000294474 -0.000378279 0.000182087 6 1 0.000251834 0.000034946 -0.000133872 7 1 0.001018177 0.000163350 -0.001198709 8 1 -0.000365320 0.000122543 0.000015703 9 6 -0.001652986 0.000770886 -0.000164929 10 6 0.001671828 -0.000809031 -0.000235915 11 1 -0.000185940 -0.000124115 0.000746024 12 1 0.000049454 0.000057966 0.000019578 13 6 0.001783834 -0.002889737 -0.002493262 14 6 -0.000771650 -0.000215943 -0.000321157 15 1 -0.000220400 -0.000002343 0.000141254 16 1 -0.000063078 0.000029800 -0.000131721 17 1 0.000177931 -0.000154046 0.000101323 18 8 0.000109761 0.001099755 -0.000037479 19 8 -0.000345281 0.000984193 -0.000130513 20 6 -0.000076410 -0.001333971 0.000387839 21 1 -0.000533556 -0.000205165 -0.000041532 22 1 0.000011217 0.000107100 0.000231111 23 1 0.000038103 -0.000276896 0.000066864 24 1 -0.000339283 -0.000417534 0.000095079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003448133 RMS 0.000916227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004031774 RMS 0.000396805 Search for a saddle point. Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05641 0.00033 0.00079 0.00137 0.00192 Eigenvalues --- 0.00439 0.00624 0.00820 0.00980 0.01201 Eigenvalues --- 0.01421 0.01495 0.01596 0.01750 0.01893 Eigenvalues --- 0.02011 0.02311 0.02439 0.02748 0.02896 Eigenvalues --- 0.03140 0.03224 0.03318 0.03439 0.03647 Eigenvalues --- 0.03874 0.04099 0.04246 0.04403 0.04555 Eigenvalues --- 0.05019 0.05317 0.05553 0.06222 0.06549 Eigenvalues --- 0.06804 0.07565 0.08834 0.09629 0.10254 Eigenvalues --- 0.12067 0.14106 0.18024 0.18900 0.21869 Eigenvalues --- 0.22610 0.23059 0.24018 0.24625 0.25128 Eigenvalues --- 0.25466 0.25814 0.26064 0.26364 0.26471 Eigenvalues --- 0.27271 0.27680 0.28546 0.29871 0.31437 Eigenvalues --- 0.32271 0.33102 0.34937 0.38765 0.44377 Eigenvalues --- 0.53387 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 R14 1 0.83238 0.16004 0.12437 -0.11279 0.11035 D77 D79 A57 D6 D76 1 0.10249 0.09766 0.08789 -0.08582 -0.08215 RFO step: Lambda0=5.393098046D-06 Lambda=-1.03701664D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05750334 RMS(Int)= 0.00253846 Iteration 2 RMS(Cart)= 0.00285342 RMS(Int)= 0.00112021 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00112019 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81532 0.00072 0.00000 0.00135 0.00038 2.81569 R2 2.90557 0.00110 0.00000 -0.00189 -0.00323 2.90234 R3 2.09630 0.00025 0.00000 -0.00182 -0.00268 2.09362 R4 2.10396 0.00008 0.00000 0.00031 0.00031 2.10427 R5 4.12488 0.00061 0.00000 -0.00339 -0.00269 4.12219 R6 2.04760 -0.00007 0.00000 0.00053 0.00053 2.04813 R7 2.82478 -0.00069 0.00000 -0.00481 -0.00461 2.82016 R8 2.83378 -0.00107 0.00000 -0.00516 -0.00432 2.82946 R9 6.05552 0.00024 0.00000 0.11838 0.11643 6.17195 R10 2.06143 -0.00010 0.00000 -0.00195 -0.00195 2.05948 R11 2.51930 0.00403 0.00000 0.01707 0.01803 2.53733 R12 2.10795 -0.00048 0.00000 0.00151 0.00292 2.11086 R13 2.09669 -0.00010 0.00000 -0.00107 -0.00107 2.09562 R14 4.23623 -0.00021 0.00000 0.07830 0.07727 4.31350 R15 5.13773 0.00080 0.00000 0.11962 0.12169 5.25942 R16 2.62775 -0.00061 0.00000 -0.00870 -0.00912 2.61863 R17 2.66714 -0.00044 0.00000 -0.00342 -0.00237 2.66477 R18 2.02540 -0.00022 0.00000 -0.00048 -0.00048 2.02492 R19 2.62105 0.00062 0.00000 0.00621 0.00493 2.62598 R20 2.01510 -0.00040 0.00000 -0.00058 -0.00058 2.01452 R21 2.83649 -0.00036 0.00000 0.00160 0.00287 2.83936 R22 2.05605 -0.00006 0.00000 0.00033 0.00033 2.05638 R23 2.09684 -0.00010 0.00000 0.00125 0.00125 2.09809 R24 2.11068 -0.00010 0.00000 0.00099 0.00099 2.11168 R25 2.74869 -0.00095 0.00000 -0.00148 -0.00035 2.74833 R26 2.75330 0.00078 0.00000 0.00318 0.00187 2.75516 R27 2.07370 -0.00003 0.00000 0.00012 0.00012 2.07382 R28 2.07398 -0.00031 0.00000 -0.00064 0.00005 2.07403 A1 2.00693 0.00017 0.00000 -0.00345 -0.00537 2.00156 A2 1.91290 -0.00006 0.00000 0.00475 0.00624 1.91914 A3 1.88363 -0.00004 0.00000 -0.00108 -0.00032 1.88331 A4 1.90770 -0.00015 0.00000 -0.00306 -0.00358 1.90412 A5 1.90572 0.00008 0.00000 -0.00055 0.00020 1.90592 A6 1.83943 -0.00001 0.00000 0.00408 0.00361 1.84304 A7 1.85721 -0.00041 0.00000 0.01266 0.01212 1.86934 A8 2.03097 -0.00003 0.00000 -0.00230 -0.00201 2.02896 A9 2.07038 0.00035 0.00000 0.00540 0.00419 2.07456 A10 1.53227 0.00024 0.00000 -0.00331 -0.00337 1.52890 A11 1.79873 0.00004 0.00000 -0.01394 -0.01308 1.78565 A12 2.04863 -0.00027 0.00000 -0.00113 -0.00024 2.04839 A13 1.33936 -0.00006 0.00000 -0.08173 -0.08271 1.25664 A14 1.99944 -0.00016 0.00000 0.00520 0.00920 2.00864 A15 2.17118 -0.00041 0.00000 -0.00952 -0.01271 2.15847 A16 2.02228 0.00014 0.00000 0.07404 0.07326 2.09554 A17 1.37709 -0.00031 0.00000 0.00733 0.00743 1.38451 A18 2.11243 0.00057 0.00000 0.00423 0.00340 2.11583 A19 2.00671 -0.00011 0.00000 -0.00622 -0.00817 1.99854 A20 1.90019 0.00003 0.00000 0.00446 0.00200 1.90219 A21 1.90702 0.00007 0.00000 0.00037 0.00104 1.90806 A22 1.89453 0.00012 0.00000 -0.00540 -0.00283 1.89171 A23 1.90187 -0.00009 0.00000 0.00852 0.00900 1.91087 A24 1.84681 -0.00002 0.00000 -0.00144 -0.00053 1.84627 A25 2.35094 0.00011 0.00000 -0.00138 -0.00276 2.34818 A26 2.10356 -0.00005 0.00000 -0.01158 -0.01765 2.08591 A27 1.84000 0.00004 0.00000 -0.02624 -0.02665 1.81335 A28 1.79364 0.00006 0.00000 0.00929 0.00922 1.80286 A29 1.54171 -0.00023 0.00000 0.00043 0.00090 1.54261 A30 1.89634 0.00010 0.00000 0.00616 0.00598 1.90232 A31 2.31357 0.00006 0.00000 0.00680 0.00641 2.31998 A32 1.95690 -0.00008 0.00000 -0.00288 -0.00247 1.95444 A33 1.78413 0.00034 0.00000 0.01427 0.01410 1.79823 A34 1.77382 -0.00026 0.00000 0.02600 0.02427 1.79809 A35 1.07887 0.00014 0.00000 -0.02618 -0.02535 1.05352 A36 1.93097 -0.00005 0.00000 -0.00295 -0.00255 1.92842 A37 2.35050 0.00021 0.00000 0.00722 0.00717 2.35767 A38 1.99027 -0.00012 0.00000 -0.00294 -0.00343 1.98684 A39 2.14358 -0.00001 0.00000 0.01181 0.01049 2.15407 A40 2.12944 0.00013 0.00000 -0.00708 -0.00642 2.12302 A41 2.01010 -0.00012 0.00000 -0.00478 -0.00413 2.00597 A42 1.97727 0.00005 0.00000 0.00977 0.00760 1.98487 A43 1.93647 0.00000 0.00000 -0.00106 -0.00019 1.93628 A44 1.89485 -0.00013 0.00000 -0.00118 -0.00083 1.89402 A45 1.92057 0.00007 0.00000 -0.00273 -0.00227 1.91830 A46 1.89315 -0.00004 0.00000 -0.00289 -0.00200 1.89114 A47 1.83536 0.00004 0.00000 -0.00289 -0.00318 1.83218 A48 1.86572 0.00049 0.00000 -0.00018 -0.00110 1.86461 A49 1.86456 -0.00033 0.00000 -0.00039 0.00001 1.86457 A50 1.86130 -0.00019 0.00000 -0.00140 -0.00123 1.86007 A51 1.88993 -0.00009 0.00000 -0.00060 -0.00008 1.88985 A52 1.89963 0.00021 0.00000 -0.00095 -0.00116 1.89847 A53 1.89004 0.00016 0.00000 0.00037 -0.00017 1.88987 A54 1.88219 -0.00007 0.00000 0.00405 0.00357 1.88576 A55 2.03358 -0.00004 0.00000 -0.00149 -0.00098 2.03259 A56 0.94901 0.00010 0.00000 -0.01136 -0.01121 0.93780 A57 1.90847 0.00004 0.00000 0.00680 0.00578 1.91426 A58 1.74107 -0.00010 0.00000 -0.09087 -0.08998 1.65109 D1 -1.33823 0.00031 0.00000 0.03155 0.03157 -1.30667 D2 -3.01037 0.00026 0.00000 0.02953 0.02982 -2.98055 D3 0.67605 0.00026 0.00000 0.02627 0.02631 0.70236 D4 0.81865 0.00019 0.00000 0.02872 0.02781 0.84647 D5 -0.85348 0.00014 0.00000 0.02670 0.02607 -0.82741 D6 2.83294 0.00014 0.00000 0.02345 0.02256 2.85550 D7 2.81332 0.00012 0.00000 0.03541 0.03515 2.84847 D8 1.14119 0.00007 0.00000 0.03339 0.03341 1.17459 D9 -1.45558 0.00007 0.00000 0.03013 0.02990 -1.42568 D10 -0.38323 -0.00033 0.00000 -0.12480 -0.12577 -0.50900 D11 1.74628 -0.00023 0.00000 -0.13276 -0.13356 1.61272 D12 -2.52763 -0.00019 0.00000 -0.13184 -0.13254 -2.66017 D13 -2.54288 -0.00026 0.00000 -0.12613 -0.12728 -2.67016 D14 -0.41336 -0.00015 0.00000 -0.13408 -0.13507 -0.54843 D15 1.59591 -0.00012 0.00000 -0.13317 -0.13405 1.46186 D16 1.73643 -0.00021 0.00000 -0.12902 -0.12973 1.60669 D17 -2.41724 -0.00010 0.00000 -0.13698 -0.13753 -2.55477 D18 -0.40797 -0.00006 0.00000 -0.13606 -0.13650 -0.54447 D19 -1.38737 -0.00011 0.00000 0.05755 0.05795 -1.32943 D20 0.82676 -0.00005 0.00000 0.05433 0.05296 0.87971 D21 2.87290 -0.00004 0.00000 0.05437 0.05336 2.92626 D22 1.04383 0.00006 0.00000 -0.03295 -0.03316 1.01067 D23 -0.94143 -0.00009 0.00000 -0.03378 -0.03349 -0.97493 D24 -2.90170 0.00004 0.00000 -0.03149 -0.03176 -2.93346 D25 3.08358 0.00006 0.00000 -0.03505 -0.03504 3.04854 D26 1.09832 -0.00009 0.00000 -0.03588 -0.03537 1.06294 D27 -0.86195 0.00004 0.00000 -0.03359 -0.03364 -0.89559 D28 -1.14689 -0.00016 0.00000 -0.03810 -0.03701 -1.18391 D29 -3.13216 -0.00031 0.00000 -0.03893 -0.03735 3.11368 D30 1.19076 -0.00017 0.00000 -0.03664 -0.03561 1.15514 D31 -0.61438 0.00024 0.00000 0.08663 0.08660 -0.52777 D32 -2.78477 0.00011 0.00000 0.08369 0.08398 -2.70079 D33 1.48977 0.00013 0.00000 0.08844 0.08839 1.57816 D34 1.43103 -0.00006 0.00000 0.09530 0.09453 1.52557 D35 -0.73936 -0.00019 0.00000 0.09236 0.09192 -0.64745 D36 -2.74800 -0.00017 0.00000 0.09711 0.09633 -2.65168 D37 3.07750 0.00016 0.00000 0.08368 0.08358 -3.12211 D38 0.90710 0.00003 0.00000 0.08073 0.08096 0.98806 D39 -1.10154 0.00006 0.00000 0.08548 0.08537 -1.01617 D40 1.22886 0.00007 0.00000 0.06836 0.06801 1.29687 D41 -0.90371 0.00002 0.00000 0.07096 0.07312 -0.83059 D42 -2.90717 0.00002 0.00000 0.07105 0.07051 -2.83666 D43 -3.08816 0.00022 0.00000 0.11714 0.11662 -2.97154 D44 1.06245 0.00016 0.00000 0.11974 0.12173 1.18418 D45 -0.94101 0.00016 0.00000 0.11982 0.11912 -0.82189 D46 0.07073 0.00031 0.00000 0.12280 0.12261 0.19334 D47 -2.06184 0.00025 0.00000 0.12540 0.12773 -1.93411 D48 2.21788 0.00026 0.00000 0.12549 0.12512 2.34300 D49 -1.22262 0.00004 0.00000 -0.05936 -0.05951 -1.28213 D50 0.77366 0.00001 0.00000 -0.04928 -0.04900 0.72466 D51 2.71428 0.00001 0.00000 -0.06583 -0.06588 2.64840 D52 3.12118 0.00026 0.00000 -0.02527 -0.02408 3.09710 D53 -1.16573 0.00023 0.00000 -0.01519 -0.01356 -1.17929 D54 0.77489 0.00023 0.00000 -0.03174 -0.03044 0.74445 D55 1.03973 -0.00025 0.00000 -0.03671 -0.03759 1.00213 D56 3.03601 -0.00028 0.00000 -0.02663 -0.02708 3.00893 D57 -1.30656 -0.00028 0.00000 -0.04318 -0.04396 -1.35052 D58 -0.02201 0.00013 0.00000 -0.00747 -0.00734 -0.02935 D59 3.13315 -0.00009 0.00000 -0.00269 -0.00285 3.13031 D60 -1.16199 0.00025 0.00000 0.08942 0.08937 -1.07262 D61 1.99318 0.00004 0.00000 0.09420 0.09386 2.08704 D62 3.13795 0.00024 0.00000 -0.00146 -0.00103 3.13691 D63 0.00993 0.00002 0.00000 0.00332 0.00346 0.01339 D64 0.03759 0.00032 0.00000 0.14727 0.14580 0.18339 D65 2.23374 0.00028 0.00000 0.13887 0.13508 2.36883 D66 -2.01031 0.00022 0.00000 0.14539 0.14388 -1.86644 D67 -0.61008 0.00008 0.00000 0.01324 0.01429 -0.59579 D68 0.93005 -0.00005 0.00000 -0.11277 -0.11243 0.81761 D69 0.18819 -0.00027 0.00000 -0.10465 -0.10315 0.08503 D70 -1.67720 -0.00039 0.00000 -0.17675 -0.17681 -1.85400 D71 0.06851 -0.00049 0.00000 0.02409 0.02322 0.09172 D72 -1.80911 -0.00034 0.00000 -0.01071 -0.00987 -1.81899 D73 1.15519 -0.00001 0.00000 -0.00109 -0.00106 1.15413 D74 1.98101 -0.00037 0.00000 0.02519 0.02389 2.00491 D75 0.10339 -0.00021 0.00000 -0.00962 -0.00919 0.09420 D76 3.06769 0.00012 0.00000 0.00000 -0.00038 3.06731 D77 -1.71629 -0.00023 0.00000 0.04642 0.04557 -1.67073 D78 2.68927 -0.00007 0.00000 0.01161 0.01248 2.70175 D79 -0.62961 0.00026 0.00000 0.02123 0.02129 -0.60832 D80 1.84472 0.00019 0.00000 -0.01169 -0.01264 1.83207 D81 -0.09898 0.00009 0.00000 0.01120 0.01083 -0.08815 D82 -2.80771 -0.00006 0.00000 -0.00802 -0.00840 -2.81611 D83 -1.94776 -0.00003 0.00000 -0.02319 -0.02278 -1.97054 D84 -0.06334 0.00021 0.00000 0.00385 0.00360 -0.05974 D85 -3.06718 -0.00008 0.00000 -0.00477 -0.00435 -3.07153 D86 0.28193 -0.00043 0.00000 -0.09798 -0.09845 0.18348 D87 2.46095 -0.00033 0.00000 -0.09425 -0.09480 2.36614 D88 -1.82318 -0.00027 0.00000 -0.10075 -0.10088 -1.92407 D89 -2.87238 -0.00023 0.00000 -0.10249 -0.10269 -2.97507 D90 -0.69337 -0.00013 0.00000 -0.09875 -0.09905 -0.79242 D91 1.30569 -0.00007 0.00000 -0.10525 -0.10513 1.20056 D92 0.05982 0.00001 0.00000 -0.00930 -0.00898 0.05084 D93 2.09043 0.00005 0.00000 -0.00989 -0.00985 2.08059 D94 -1.96647 0.00008 0.00000 -0.01282 -0.01192 -1.97839 D95 0.00075 -0.00013 0.00000 0.00343 0.00335 0.00410 D96 -2.02978 0.00000 0.00000 0.00468 0.00416 -2.02562 D97 2.03867 -0.00002 0.00000 0.00362 0.00315 2.04182 D98 0.62006 -0.00021 0.00000 0.05646 0.05677 0.67683 D99 1.58917 -0.00014 0.00000 0.01622 0.01307 1.60224 D100 -1.39276 -0.00006 0.00000 0.05646 0.05693 -1.33583 D101 -0.42365 0.00001 0.00000 0.01622 0.01323 -0.41042 D102 2.76215 -0.00019 0.00000 0.05380 0.05501 2.81717 D103 -2.55192 -0.00012 0.00000 0.01356 0.01131 -2.54061 Item Value Threshold Converged? Maximum Force 0.004032 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.297659 0.001800 NO RMS Displacement 0.057459 0.001200 NO Predicted change in Energy=-8.485277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793411 -0.544463 1.407514 2 6 0 0.981163 -1.164931 0.065923 3 6 0 1.687693 1.594657 0.343094 4 6 0 0.835035 0.990805 1.415568 5 1 0 -0.163894 -0.883457 1.850330 6 1 0 1.589738 -0.935943 2.080240 7 1 0 -0.204608 1.383161 1.301835 8 1 0 1.183616 1.343251 2.407561 9 6 0 -0.878948 -0.881965 -1.037837 10 6 0 -1.054024 0.492612 -1.048165 11 1 0 1.859078 2.666744 0.437883 12 1 0 0.803370 -2.232174 0.002220 13 6 0 2.194209 0.897055 -0.686289 14 6 0 1.993785 -0.581610 -0.862241 15 1 0 1.738588 -0.805431 -1.919341 16 1 0 2.971958 -1.092617 -0.686896 17 1 0 2.802076 1.372131 -1.453725 18 8 0 -1.848359 -1.461792 -0.193728 19 8 0 -2.037550 0.864543 -0.139674 20 6 0 -2.574766 -0.366095 0.428309 21 1 0 -0.536123 1.316336 -1.483707 22 1 0 -0.515857 -1.576886 -1.768215 23 1 0 -3.630743 -0.445833 0.140428 24 1 0 -2.360004 -0.365886 1.504621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490000 0.000000 3 C 2.551189 2.862051 0.000000 4 C 1.535853 2.547566 1.497286 0.000000 5 H 1.107897 2.138807 3.441102 2.167887 0.000000 6 H 1.113532 2.116666 3.071027 2.173412 1.769418 7 H 2.173233 3.070229 2.131834 1.117021 2.332394 8 H 2.171593 3.437330 2.139936 1.108954 2.661676 9 C 2.981683 2.181368 3.824693 3.530468 2.975368 10 C 3.243285 2.851425 3.266055 3.144315 3.329740 11 H 3.519614 3.948522 1.089829 2.193925 4.323350 12 H 2.196206 1.083824 3.942443 3.519396 2.483979 13 C 2.902451 2.507806 1.342697 2.504785 3.894266 14 C 2.567892 1.492366 2.506524 3.000601 3.479186 15 H 3.468347 2.155042 3.298731 3.894161 4.223263 16 H 3.071335 2.129608 3.151454 3.650677 4.039163 17 H 3.986823 3.473001 2.126012 3.499643 4.980104 18 O 3.222486 2.856876 4.704649 3.975634 2.711101 19 O 3.520430 3.643304 3.826691 3.269015 3.244411 20 C 3.512160 3.662525 4.692586 3.800341 2.846420 21 H 3.686379 3.295481 2.891370 3.223637 4.011664 22 H 3.586828 2.403089 4.401357 4.307484 3.701161 23 H 4.603083 4.668226 5.700038 4.861387 3.890286 24 H 3.159959 3.724475 4.645075 3.472292 2.282606 6 7 8 9 10 6 H 0.000000 7 H 3.033782 0.000000 8 H 2.338118 1.775215 0.000000 9 C 3.977403 3.325598 4.590918 0.000000 10 C 4.337876 2.652750 4.203886 1.385721 0.000000 11 H 3.968531 2.579302 2.467289 4.718885 3.927002 12 H 2.572306 3.971859 4.325959 2.394781 3.460879 13 C 3.373270 3.153293 3.285163 3.568304 3.293258 14 C 2.991155 3.657387 3.879829 2.893725 3.236921 15 H 4.004478 4.352232 4.862809 2.763042 3.200398 16 H 3.097115 4.491670 4.325192 3.872598 4.341889 17 H 4.391569 4.078404 4.186858 4.336340 3.975869 18 O 4.155474 3.610039 4.881377 1.410134 2.276121 19 O 4.618115 2.388847 4.134426 2.280208 1.389608 20 C 4.516270 3.072554 4.578726 2.300328 2.286921 21 H 4.721627 2.805996 4.254432 2.269109 1.066039 22 H 4.433390 4.275975 5.371454 1.071541 2.256306 23 H 5.590752 4.053700 5.614158 3.025045 2.988798 24 H 4.031967 2.783167 4.036545 2.987299 2.993212 11 12 13 14 15 11 H 0.000000 12 H 5.030280 0.000000 13 C 2.123175 3.492929 0.000000 14 C 3.501467 2.211050 1.502524 0.000000 15 H 4.198455 2.569558 2.150922 1.110262 0.000000 16 H 4.078778 2.544846 2.136280 1.117452 1.767088 17 H 2.478598 4.370997 1.088190 2.195515 2.467707 18 O 5.584696 2.768312 4.706287 3.997962 4.034197 19 O 4.331883 4.204833 4.267040 4.343400 4.496137 20 C 5.371887 3.882732 5.057766 4.752223 4.930467 21 H 3.354564 4.073591 2.875132 3.223174 3.141016 22 H 5.339998 2.303086 3.825625 2.847748 2.387573 23 H 6.317812 4.782414 6.034640 5.714814 5.762090 24 H 5.304284 3.968271 5.209219 4.960247 5.358654 16 17 18 19 20 16 H 0.000000 17 H 2.586865 0.000000 18 O 4.859523 5.589746 0.000000 19 O 5.406025 5.040472 2.334641 0.000000 20 C 5.704180 5.955997 1.454355 1.457969 0.000000 21 H 4.329503 3.338800 3.332267 2.065145 3.262275 22 H 3.683562 4.450200 2.065869 3.305793 3.244971 23 H 6.685691 6.872225 2.078636 2.081780 1.097416 24 H 5.810396 6.198353 2.084988 2.078854 1.097528 21 22 23 24 21 H 0.000000 22 H 2.907247 0.000000 23 H 3.914042 3.824227 0.000000 24 H 3.884136 3.947005 1.866063 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724777 0.175645 1.534920 2 6 0 0.720320 -1.096477 0.759170 3 6 0 2.041969 1.151801 -0.419739 4 6 0 1.112837 1.420413 0.723251 5 1 0 -0.268319 0.339810 1.997785 6 1 0 1.434928 0.056215 2.384258 7 1 0 0.185562 1.894693 0.319575 8 1 0 1.566552 2.172886 1.399791 9 6 0 -1.064985 -1.077454 -0.494103 10 6 0 -0.924861 0.071790 -1.255565 11 1 0 2.454611 2.039749 -0.898283 12 1 0 0.303623 -1.962275 1.260600 13 6 0 2.341278 -0.080091 -0.862109 14 6 0 1.805569 -1.336823 -0.236634 15 1 0 1.469579 -2.039458 -1.027896 16 1 0 2.648322 -1.861377 0.276502 17 1 0 3.013648 -0.236866 -1.703237 18 8 0 -2.110317 -0.888897 0.433370 19 8 0 -1.766407 1.072573 -0.785198 20 6 0 -2.547870 0.491643 0.299933 21 1 0 -0.249611 0.397571 -2.013419 22 1 0 -0.894239 -2.114968 -0.700526 23 1 0 -3.603915 0.490718 0.001450 24 1 0 -2.301149 1.031209 1.223278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8863303 0.8921258 0.8303055 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 382.4179278650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.013765 0.005085 0.005363 Ang= 1.79 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0399 S= 0.6357 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.399389199679E-01 A.U. after 23 cycles NFock= 22 Conv=0.91D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0307 S= 0.6317 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0307, after 0.7539 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000524370 -0.000478841 0.000314732 2 6 0.000669741 -0.001449878 0.000579133 3 6 0.003341782 -0.004977261 -0.006747792 4 6 -0.000777713 0.002463115 0.000462342 5 1 -0.000654731 -0.000929587 0.000279545 6 1 0.000234228 -0.000013020 -0.000108587 7 1 0.001104205 0.000111374 -0.000392696 8 1 -0.000290826 0.000129244 -0.000001402 9 6 -0.000885468 -0.001831140 -0.000647039 10 6 -0.000691746 0.002000295 -0.000282107 11 1 -0.000077922 -0.000560261 0.000399251 12 1 0.000036259 -0.000029509 0.000003348 13 6 -0.002411633 0.003131175 0.005543616 14 6 0.001165266 0.001881852 0.000213576 15 1 -0.000045135 0.000310384 0.000167675 16 1 -0.000089301 0.000198209 -0.000148536 17 1 -0.000162524 -0.000156981 0.000269293 18 8 -0.000253955 0.001047281 0.000110707 19 8 -0.000435187 0.000616146 0.000137696 20 6 0.000037889 -0.000873211 0.000260069 21 1 -0.000178465 -0.000160839 -0.000275991 22 1 0.000023828 -0.000129067 -0.000110180 23 1 0.000026444 -0.000160068 0.000056078 24 1 -0.000209403 -0.000139413 -0.000082731 ------------------------------------------------------------------- Cartesian Forces: Max 0.006747792 RMS 0.001485307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007058890 RMS 0.000628650 Search for a saddle point. Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05627 0.00028 0.00079 0.00136 0.00191 Eigenvalues --- 0.00439 0.00623 0.00820 0.00975 0.01200 Eigenvalues --- 0.01397 0.01490 0.01590 0.01738 0.01885 Eigenvalues --- 0.01988 0.02303 0.02433 0.02740 0.02895 Eigenvalues --- 0.03133 0.03214 0.03310 0.03398 0.03634 Eigenvalues --- 0.03861 0.04083 0.04229 0.04375 0.04523 Eigenvalues --- 0.04993 0.05303 0.05547 0.06185 0.06445 Eigenvalues --- 0.06773 0.07506 0.08668 0.09605 0.10242 Eigenvalues --- 0.11943 0.14096 0.17948 0.18819 0.21812 Eigenvalues --- 0.22478 0.22999 0.23994 0.24574 0.25123 Eigenvalues --- 0.25461 0.25797 0.26061 0.26352 0.26453 Eigenvalues --- 0.27257 0.27665 0.28487 0.29839 0.31411 Eigenvalues --- 0.31976 0.33038 0.34706 0.38653 0.44368 Eigenvalues --- 0.53376 Eigenvectors required to have negative eigenvalues: R5 R9 D78 R14 D82 1 -0.83123 -0.16766 -0.12596 -0.11340 0.11204 D77 D79 A57 D70 D6 1 -0.10503 -0.09921 -0.08840 0.08456 0.08421 RFO step: Lambda0=4.477923464D-05 Lambda=-8.78321342D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05107535 RMS(Int)= 0.00231237 Iteration 2 RMS(Cart)= 0.00256273 RMS(Int)= 0.00116963 Iteration 3 RMS(Cart)= 0.00000775 RMS(Int)= 0.00116960 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00116960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81569 -0.00024 0.00000 0.00411 0.00275 2.81844 R2 2.90234 0.00069 0.00000 0.00559 0.00504 2.90738 R3 2.09362 0.00062 0.00000 -0.00096 -0.00178 2.09184 R4 2.10427 0.00011 0.00000 -0.00010 -0.00010 2.10417 R5 4.12219 0.00155 0.00000 -0.01403 -0.01321 4.10898 R6 2.04813 0.00002 0.00000 -0.00008 -0.00008 2.04805 R7 2.82016 0.00083 0.00000 0.01445 0.01474 2.83490 R8 2.82946 0.00016 0.00000 0.00083 0.00140 2.83086 R9 6.17195 0.00044 0.00000 0.11395 0.11236 6.28431 R10 2.05948 -0.00053 0.00000 0.00165 0.00165 2.06113 R11 2.53733 -0.00706 0.00000 -0.03319 -0.03284 2.50449 R12 2.11086 -0.00047 0.00000 0.00046 0.00185 2.11272 R13 2.09562 -0.00005 0.00000 -0.00224 -0.00224 2.09338 R14 4.31350 -0.00007 0.00000 0.00970 0.00833 4.32183 R15 5.25942 0.00093 0.00000 0.15678 0.15806 5.41749 R16 2.61863 0.00112 0.00000 0.02001 0.02010 2.63873 R17 2.66477 -0.00019 0.00000 0.00409 0.00573 2.67049 R18 2.02492 0.00017 0.00000 0.00184 0.00184 2.02676 R19 2.62598 0.00024 0.00000 -0.00640 -0.00752 2.61846 R20 2.01452 -0.00010 0.00000 -0.00211 -0.00211 2.01241 R21 2.83936 -0.00072 0.00000 -0.00709 -0.00646 2.83290 R22 2.05638 -0.00035 0.00000 0.00093 0.00093 2.05731 R23 2.09809 -0.00021 0.00000 0.00035 0.00035 2.09844 R24 2.11168 -0.00019 0.00000 -0.00287 -0.00287 2.10880 R25 2.74833 -0.00011 0.00000 -0.00230 -0.00076 2.74757 R26 2.75516 0.00075 0.00000 0.00180 0.00055 2.75571 R27 2.07382 -0.00003 0.00000 0.00020 0.00020 2.07402 R28 2.07403 -0.00001 0.00000 0.00020 0.00128 2.07531 A1 2.00156 -0.00058 0.00000 -0.01423 -0.01571 1.98585 A2 1.91914 0.00020 0.00000 0.00742 0.00872 1.92786 A3 1.88331 0.00011 0.00000 -0.00051 0.00004 1.88335 A4 1.90412 0.00025 0.00000 0.00561 0.00506 1.90918 A5 1.90592 0.00012 0.00000 0.00235 0.00321 1.90912 A6 1.84304 -0.00005 0.00000 0.00040 -0.00026 1.84278 A7 1.86934 0.00004 0.00000 0.00082 -0.00066 1.86867 A8 2.02896 0.00009 0.00000 0.00146 0.00164 2.03060 A9 2.07456 -0.00088 0.00000 -0.00995 -0.01051 2.06405 A10 1.52890 -0.00012 0.00000 0.00413 0.00447 1.53336 A11 1.78565 0.00036 0.00000 0.01933 0.02078 1.80643 A12 2.04839 0.00073 0.00000 -0.00433 -0.00433 2.04406 A13 1.25664 0.00005 0.00000 -0.07247 -0.07494 1.18170 A14 2.00864 -0.00076 0.00000 -0.01077 -0.00710 2.00154 A15 2.15847 0.00106 0.00000 0.01895 0.01696 2.17543 A16 2.09554 -0.00045 0.00000 0.03976 0.03915 2.13469 A17 1.38451 0.00095 0.00000 0.04379 0.04509 1.42960 A18 2.11583 -0.00029 0.00000 -0.00815 -0.00986 2.10598 A19 1.99854 -0.00052 0.00000 -0.02213 -0.02293 1.97561 A20 1.90219 0.00014 0.00000 0.00951 0.00776 1.90995 A21 1.90806 0.00002 0.00000 0.00197 0.00169 1.90975 A22 1.89171 0.00027 0.00000 -0.00130 -0.00114 1.89057 A23 1.91087 0.00020 0.00000 0.01314 0.01430 1.92517 A24 1.84627 -0.00008 0.00000 0.00045 0.00205 1.84832 A25 2.34818 -0.00035 0.00000 0.00870 0.00841 2.35659 A26 2.08591 -0.00016 0.00000 -0.04937 -0.05333 2.03258 A27 1.81335 -0.00006 0.00000 0.00754 0.00704 1.82039 A28 1.80286 -0.00008 0.00000 0.00188 0.00220 1.80507 A29 1.54261 0.00026 0.00000 0.01333 0.01343 1.55605 A30 1.90232 -0.00010 0.00000 -0.00893 -0.00971 1.89261 A31 2.31998 -0.00029 0.00000 -0.00402 -0.00389 2.31609 A32 1.95444 0.00033 0.00000 0.00137 0.00183 1.95627 A33 1.79823 -0.00058 0.00000 -0.03095 -0.03084 1.76739 A34 1.79809 0.00029 0.00000 0.04085 0.03886 1.83695 A35 1.05352 0.00028 0.00000 -0.00906 -0.00850 1.04502 A36 1.92842 0.00004 0.00000 0.00121 0.00189 1.93031 A37 2.35767 -0.00035 0.00000 -0.01753 -0.01745 2.34021 A38 1.98684 0.00031 0.00000 0.01515 0.01430 2.00113 A39 2.15407 0.00083 0.00000 -0.00768 -0.00798 2.14610 A40 2.12302 -0.00042 0.00000 0.00802 0.00817 2.13119 A41 2.00597 -0.00041 0.00000 -0.00041 -0.00026 2.00571 A42 1.98487 -0.00004 0.00000 0.00736 0.00680 1.99167 A43 1.93628 0.00010 0.00000 -0.00400 -0.00354 1.93274 A44 1.89402 0.00014 0.00000 0.00185 0.00168 1.89570 A45 1.91830 -0.00017 0.00000 -0.00971 -0.00988 1.90842 A46 1.89114 -0.00005 0.00000 0.00321 0.00370 1.89484 A47 1.83218 0.00002 0.00000 0.00120 0.00114 1.83332 A48 1.86461 0.00013 0.00000 0.00409 0.00363 1.86824 A49 1.86457 -0.00037 0.00000 0.00148 0.00205 1.86662 A50 1.86007 0.00029 0.00000 0.00103 0.00093 1.86100 A51 1.88985 0.00000 0.00000 0.00183 0.00233 1.89218 A52 1.89847 -0.00004 0.00000 -0.00190 -0.00170 1.89677 A53 1.88987 -0.00011 0.00000 -0.00226 -0.00267 1.88721 A54 1.88576 -0.00010 0.00000 0.00107 0.00037 1.88613 A55 2.03259 0.00000 0.00000 0.00031 0.00077 2.03337 A56 0.93780 0.00022 0.00000 -0.00327 -0.00371 0.93410 A57 1.91426 0.00043 0.00000 0.01068 0.00949 1.92375 A58 1.65109 -0.00003 0.00000 -0.07698 -0.07680 1.57429 D1 -1.30667 -0.00014 0.00000 0.02294 0.02325 -1.28342 D2 -2.98055 -0.00006 0.00000 0.01714 0.01777 -2.96277 D3 0.70236 -0.00018 0.00000 0.04252 0.04318 0.74555 D4 0.84647 -0.00009 0.00000 0.02573 0.02516 0.87162 D5 -0.82741 -0.00001 0.00000 0.01993 0.01968 -0.80773 D6 2.85550 -0.00012 0.00000 0.04531 0.04509 2.90059 D7 2.84847 0.00001 0.00000 0.02979 0.02947 2.87794 D8 1.17459 0.00009 0.00000 0.02399 0.02399 1.19858 D9 -1.42568 -0.00002 0.00000 0.04938 0.04940 -1.37628 D10 -0.50900 -0.00009 0.00000 -0.09702 -0.09724 -0.60625 D11 1.61272 0.00000 0.00000 -0.10675 -0.10855 1.50418 D12 -2.66017 0.00000 0.00000 -0.09991 -0.10086 -2.76103 D13 -2.67016 -0.00012 0.00000 -0.10089 -0.10126 -2.77142 D14 -0.54843 -0.00003 0.00000 -0.11061 -0.11256 -0.66100 D15 1.46186 -0.00003 0.00000 -0.10378 -0.10487 1.35699 D16 1.60669 -0.00026 0.00000 -0.10570 -0.10549 1.50120 D17 -2.55477 -0.00016 0.00000 -0.11542 -0.11680 -2.67156 D18 -0.54447 -0.00016 0.00000 -0.10858 -0.10911 -0.65358 D19 -1.32943 0.00012 0.00000 0.04532 0.04507 -1.28435 D20 0.87971 -0.00031 0.00000 0.03637 0.03475 0.91446 D21 2.92626 -0.00008 0.00000 0.04208 0.04086 2.96713 D22 1.01067 0.00021 0.00000 -0.04593 -0.04647 0.96420 D23 -0.97493 0.00037 0.00000 -0.03964 -0.03926 -1.01419 D24 -2.93346 -0.00003 0.00000 -0.04442 -0.04464 -2.97811 D25 3.04854 0.00028 0.00000 -0.04297 -0.04337 3.00517 D26 1.06294 0.00044 0.00000 -0.03667 -0.03617 1.02678 D27 -0.89559 0.00004 0.00000 -0.04146 -0.04155 -0.93714 D28 -1.18391 0.00102 0.00000 -0.04521 -0.04522 -1.22913 D29 3.11368 0.00118 0.00000 -0.03891 -0.03801 3.07567 D30 1.15514 0.00078 0.00000 -0.04369 -0.04340 1.11175 D31 -0.52777 -0.00003 0.00000 0.02623 0.02622 -0.50156 D32 -2.70079 0.00015 0.00000 0.03674 0.03702 -2.66377 D33 1.57816 -0.00001 0.00000 0.03641 0.03662 1.61479 D34 1.52557 -0.00018 0.00000 0.03618 0.03495 1.56051 D35 -0.64745 -0.00001 0.00000 0.04668 0.04575 -0.60170 D36 -2.65168 -0.00017 0.00000 0.04636 0.04535 -2.60633 D37 -3.12211 0.00006 0.00000 0.05015 0.05002 -3.07209 D38 0.98806 0.00023 0.00000 0.06066 0.06083 1.04889 D39 -1.01617 0.00007 0.00000 0.06033 0.06043 -0.95575 D40 1.29687 0.00063 0.00000 0.07012 0.06922 1.36609 D41 -0.83059 0.00060 0.00000 0.07376 0.07533 -0.75526 D42 -2.83666 0.00044 0.00000 0.06695 0.06584 -2.77082 D43 -2.97154 0.00025 0.00000 0.08946 0.08902 -2.88252 D44 1.18418 0.00022 0.00000 0.09310 0.09513 1.27931 D45 -0.82189 0.00006 0.00000 0.08629 0.08564 -0.73625 D46 0.19334 0.00000 0.00000 0.08844 0.08916 0.28250 D47 -1.93411 -0.00003 0.00000 0.09209 0.09526 -1.83885 D48 2.34300 -0.00019 0.00000 0.08528 0.08577 2.42877 D49 -1.28213 -0.00076 0.00000 -0.08572 -0.08416 -1.36629 D50 0.72466 -0.00082 0.00000 -0.08081 -0.07996 0.64470 D51 2.64840 -0.00061 0.00000 -0.08499 -0.08414 2.56426 D52 3.09710 0.00004 0.00000 -0.03122 -0.02925 3.06785 D53 -1.17929 -0.00002 0.00000 -0.02632 -0.02505 -1.20434 D54 0.74445 0.00019 0.00000 -0.03050 -0.02923 0.71522 D55 1.00213 -0.00010 0.00000 -0.05092 -0.05145 0.95068 D56 3.00893 -0.00016 0.00000 -0.04601 -0.04725 2.96168 D57 -1.35052 0.00005 0.00000 -0.05019 -0.05143 -1.40195 D58 -0.02935 0.00008 0.00000 -0.01651 -0.01673 -0.04608 D59 3.13031 0.00013 0.00000 -0.01184 -0.01265 3.11766 D60 -1.07262 -0.00018 0.00000 0.05395 0.05490 -1.01772 D61 2.08704 -0.00014 0.00000 0.05861 0.05898 2.14602 D62 3.13691 -0.00017 0.00000 -0.01758 -0.01665 3.12026 D63 0.01339 -0.00013 0.00000 -0.01291 -0.01257 0.00082 D64 0.18339 -0.00005 0.00000 0.12383 0.12050 0.30389 D65 2.36883 -0.00042 0.00000 0.10169 0.09634 2.46517 D66 -1.86644 -0.00010 0.00000 0.11656 0.11351 -1.75293 D67 -0.59579 0.00032 0.00000 0.02081 0.02180 -0.57399 D68 0.81761 0.00003 0.00000 -0.09163 -0.09187 0.72574 D69 0.08503 0.00004 0.00000 -0.09192 -0.08951 -0.00448 D70 -1.85400 -0.00049 0.00000 -0.16412 -0.16280 -2.01680 D71 0.09172 0.00032 0.00000 0.04094 0.03925 0.13097 D72 -1.81899 0.00026 0.00000 0.00903 0.00943 -1.80956 D73 1.15413 0.00023 0.00000 0.00144 0.00136 1.15548 D74 2.00491 0.00017 0.00000 0.04303 0.04113 2.04603 D75 0.09420 0.00011 0.00000 0.01112 0.01131 0.10550 D76 3.06731 0.00008 0.00000 0.00353 0.00323 3.07054 D77 -1.67073 0.00013 0.00000 0.01608 0.01469 -1.65603 D78 2.70175 0.00008 0.00000 -0.01583 -0.01513 2.68662 D79 -0.60832 0.00004 0.00000 -0.02342 -0.02320 -0.63152 D80 1.83207 -0.00024 0.00000 -0.00364 -0.00457 1.82750 D81 -0.08815 -0.00010 0.00000 -0.00959 -0.00979 -0.09794 D82 -2.81611 0.00010 0.00000 0.01230 0.01178 -2.80433 D83 -1.97054 0.00046 0.00000 0.00699 0.00742 -1.96312 D84 -0.05974 -0.00005 0.00000 -0.00807 -0.00817 -0.06791 D85 -3.07153 0.00004 0.00000 0.00092 0.00130 -3.07023 D86 0.18348 0.00002 0.00000 -0.04273 -0.04339 0.14010 D87 2.36614 -0.00001 0.00000 -0.05019 -0.05081 2.31533 D88 -1.92407 -0.00010 0.00000 -0.05212 -0.05265 -1.97672 D89 -2.97507 -0.00002 0.00000 -0.04702 -0.04711 -3.02219 D90 -0.79242 -0.00005 0.00000 -0.05448 -0.05454 -0.84695 D91 1.20056 -0.00014 0.00000 -0.05641 -0.05637 1.14418 D92 0.05084 0.00008 0.00000 0.00523 0.00551 0.05636 D93 2.08059 0.00010 0.00000 0.00403 0.00404 2.08463 D94 -1.97839 0.00006 0.00000 0.00438 0.00544 -1.97294 D95 0.00410 -0.00001 0.00000 0.00181 0.00169 0.00579 D96 -2.02562 -0.00009 0.00000 0.00027 -0.00018 -2.02580 D97 2.04182 0.00005 0.00000 0.00066 0.00037 2.04219 D98 0.67683 -0.00022 0.00000 0.03620 0.03661 0.71344 D99 1.60224 -0.00007 0.00000 0.00108 -0.00255 1.59969 D100 -1.33583 -0.00049 0.00000 0.03541 0.03620 -1.29962 D101 -0.41042 -0.00034 0.00000 0.00029 -0.00295 -0.41337 D102 2.81717 -0.00026 0.00000 0.03732 0.03888 2.85605 D103 -2.54061 -0.00011 0.00000 0.00220 -0.00027 -2.54088 Item Value Threshold Converged? Maximum Force 0.007059 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.296557 0.001800 NO RMS Displacement 0.051581 0.001200 NO Predicted change in Energy=-6.227579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789820 -0.519652 1.397280 2 6 0 0.967850 -1.151009 0.057827 3 6 0 1.751283 1.574560 0.340665 4 6 0 0.811327 1.018400 1.365968 5 1 0 -0.152103 -0.864526 1.865464 6 1 0 1.605452 -0.887247 2.060195 7 1 0 -0.215898 1.400326 1.144904 8 1 0 1.068362 1.403734 2.372249 9 6 0 -0.890480 -0.865368 -1.034389 10 6 0 -1.099496 0.514930 -1.004428 11 1 0 1.980959 2.634046 0.460529 12 1 0 0.789274 -2.218503 0.001735 13 6 0 2.265855 0.880917 -0.664598 14 6 0 2.006402 -0.582147 -0.863207 15 1 0 1.734827 -0.766882 -1.923965 16 1 0 2.962253 -1.136772 -0.708158 17 1 0 2.929155 1.333111 -1.399974 18 8 0 -1.855689 -1.481666 -0.206389 19 8 0 -2.080743 0.839466 -0.081500 20 6 0 -2.595735 -0.416652 0.450918 21 1 0 -0.589275 1.350776 -1.422867 22 1 0 -0.527572 -1.529754 -1.794112 23 1 0 -3.652070 -0.501092 0.165291 24 1 0 -2.374913 -0.446784 1.526272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491457 0.000000 3 C 2.535068 2.849998 0.000000 4 C 1.538521 2.538123 1.498025 0.000000 5 H 1.106957 2.145675 3.449207 2.173270 0.000000 6 H 1.113480 2.117921 3.006417 2.178090 1.768456 7 H 2.182081 3.015345 2.132360 1.118002 2.377568 8 H 2.174296 3.448676 2.150093 1.107768 2.625142 9 C 2.975894 2.174377 3.850056 3.493772 2.992382 10 C 3.226156 2.859661 3.325512 3.086018 3.322158 11 H 3.498875 3.938934 1.090702 2.190473 4.331720 12 H 2.198555 1.083780 3.927806 3.512714 2.488560 13 C 2.896828 2.517030 1.325321 2.501550 3.910794 14 C 2.567835 1.500166 2.483098 2.993188 3.490634 15 H 3.461912 2.159469 3.257479 3.855353 4.234361 16 H 3.087584 2.136488 3.149254 3.684190 4.049304 17 H 3.979211 3.484646 2.115539 3.497810 4.998684 18 O 3.239745 2.855086 4.759205 3.979399 2.752389 19 O 3.503445 3.643531 3.924667 3.239020 3.227059 20 C 3.516844 3.659636 4.782640 3.808512 2.858823 21 H 3.654263 3.297882 2.939105 3.138433 3.988960 22 H 3.597334 2.410272 4.403091 4.274558 3.738449 23 H 4.609613 4.666648 5.790968 4.865429 3.907997 24 H 3.168199 3.718377 4.745207 3.510639 2.287016 6 7 8 9 10 6 H 0.000000 7 H 3.063994 0.000000 8 H 2.373697 1.776432 0.000000 9 C 3.975752 3.215237 4.537739 0.000000 10 C 4.321431 2.486825 4.109931 1.396356 0.000000 11 H 3.885800 2.610865 2.449729 4.767163 4.015714 12 H 2.583728 3.925956 4.337953 2.392927 3.471524 13 C 3.314670 3.114993 3.306020 3.626114 3.402208 14 C 2.966501 3.591841 3.910475 2.915723 3.296988 15 H 3.988077 4.233211 4.859342 2.773677 3.243760 16 H 3.093049 4.468932 4.419266 3.876034 4.394737 17 H 4.319138 4.046268 4.206805 4.422281 4.129880 18 O 4.179742 3.580612 4.850256 1.413165 2.279274 19 O 4.599612 2.301364 4.031891 2.287178 1.385628 20 C 4.523407 3.073540 4.520058 2.305510 2.285740 21 H 4.685861 2.595248 4.141675 2.270008 1.064920 22 H 4.451774 4.161769 5.339562 1.072516 2.265266 23 H 5.601903 4.047506 5.548109 3.032872 2.985997 24 H 4.040098 2.866810 3.999530 2.989270 2.992662 11 12 13 14 15 11 H 0.000000 12 H 5.017753 0.000000 13 C 2.102508 3.497242 0.000000 14 C 3.478049 2.215217 1.499106 0.000000 15 H 4.160854 2.590289 2.140850 1.110445 0.000000 16 H 4.067904 2.529017 2.134934 1.115931 1.766800 17 H 2.460281 4.376967 1.088680 2.192671 2.472035 18 O 5.666016 2.753557 4.772722 4.019489 4.043859 19 O 4.473448 4.194652 4.385730 4.397363 4.531402 20 C 5.500270 3.860922 5.153942 4.788943 4.951414 21 H 3.435122 4.082848 2.991238 3.284350 3.183870 22 H 5.358485 2.330993 3.858804 2.861043 2.391084 23 H 6.453470 4.764640 6.133555 5.751755 5.783969 24 H 5.440674 3.933864 5.300889 4.992379 5.375552 16 17 18 19 20 16 H 0.000000 17 H 2.565157 0.000000 18 O 4.856264 5.678235 0.000000 19 O 5.452525 5.203954 2.335358 0.000000 20 C 5.723047 6.083739 1.453951 1.458258 0.000000 21 H 4.394549 3.518549 3.332619 2.070067 3.265081 22 H 3.675950 4.505585 2.070525 3.310375 3.249070 23 H 6.701961 7.009057 2.080061 2.080161 1.097523 24 H 5.827015 6.313801 2.083912 2.079881 1.098206 21 22 23 24 21 H 0.000000 22 H 2.905010 0.000000 23 H 3.915657 3.828824 0.000000 24 H 3.888077 3.951005 1.867177 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712585 0.187528 1.515574 2 6 0 0.710077 -1.087434 0.741683 3 6 0 2.101336 1.130586 -0.384052 4 6 0 1.083793 1.422166 0.675979 5 1 0 -0.271837 0.351330 1.994569 6 1 0 1.438252 0.078303 2.353020 7 1 0 0.165904 1.824878 0.180770 8 1 0 1.445726 2.227386 1.345139 9 6 0 -1.059333 -1.063523 -0.521856 10 6 0 -0.947051 0.122533 -1.250193 11 1 0 2.569518 2.013447 -0.821077 12 1 0 0.291313 -1.952867 1.241925 13 6 0 2.420086 -0.083707 -0.808750 14 6 0 1.828953 -1.332532 -0.227101 15 1 0 1.497360 -2.000378 -1.049973 16 1 0 2.636396 -1.897297 0.296710 17 1 0 3.151488 -0.247090 -1.598422 18 8 0 -2.119850 -0.922381 0.401409 19 8 0 -1.806212 1.086458 -0.747545 20 6 0 -2.581538 0.453483 0.312987 21 1 0 -0.269587 0.474822 -1.992479 22 1 0 -0.875713 -2.090363 -0.771200 23 1 0 -3.635723 0.446478 0.007695 24 1 0 -2.348036 0.964134 1.256792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9262712 0.8779666 0.8120550 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.9868083993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003731 0.003500 -0.001891 Ang= -0.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0307 S= 0.6317 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.397797794193E-01 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0451 S= 0.6380 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0451, after 0.7542 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100749 0.000868649 -0.000129795 2 6 0.001181954 0.000301492 -0.002088668 3 6 -0.004428693 0.011381632 0.010890644 4 6 0.000098960 -0.000817756 0.000126542 5 1 -0.000722730 -0.000702428 -0.000051378 6 1 0.000157691 0.000409316 -0.000049334 7 1 0.001741859 -0.000222018 0.001213789 8 1 0.000018261 0.000279520 -0.000385557 9 6 -0.001115187 0.003485627 0.002510296 10 6 0.001927152 -0.005785337 -0.002390013 11 1 -0.000682769 0.000818742 0.001004567 12 1 -0.000008243 0.000099901 -0.000186665 13 6 0.005202619 -0.008425230 -0.009139320 14 6 -0.002845903 -0.002937105 -0.000521871 15 1 -0.000300999 -0.000558338 0.000101988 16 1 -0.000053034 -0.000087496 0.000161633 17 1 0.000265217 -0.000095235 -0.000147464 18 8 0.001169689 0.001531783 -0.001035844 19 8 -0.000884347 0.001106351 0.000005065 20 6 0.000571041 -0.001408495 0.000180884 21 1 -0.000584155 0.000554574 -0.000191049 22 1 -0.000446959 0.000551096 0.000428945 23 1 0.000134700 -0.000413522 0.000046283 24 1 -0.000295376 0.000064278 -0.000353678 ------------------------------------------------------------------- Cartesian Forces: Max 0.011381632 RMS 0.002778665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014039910 RMS 0.001238845 Search for a saddle point. Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.05639 -0.00173 0.00084 0.00140 0.00188 Eigenvalues --- 0.00475 0.00637 0.00824 0.00970 0.01199 Eigenvalues --- 0.01378 0.01488 0.01583 0.01749 0.01881 Eigenvalues --- 0.01992 0.02293 0.02422 0.02731 0.02895 Eigenvalues --- 0.03139 0.03204 0.03305 0.03363 0.03626 Eigenvalues --- 0.03850 0.04119 0.04219 0.04347 0.04502 Eigenvalues --- 0.04961 0.05304 0.05545 0.06165 0.06406 Eigenvalues --- 0.06756 0.07464 0.08543 0.09605 0.10230 Eigenvalues --- 0.11816 0.14094 0.17884 0.18748 0.21769 Eigenvalues --- 0.22332 0.22933 0.23961 0.24539 0.25119 Eigenvalues --- 0.25457 0.25805 0.26055 0.26338 0.26439 Eigenvalues --- 0.27258 0.27653 0.28406 0.29813 0.31371 Eigenvalues --- 0.31757 0.33026 0.34537 0.38601 0.44418 Eigenvalues --- 0.53644 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 R14 1 -0.83102 -0.16197 -0.12553 0.11294 -0.11204 D77 D79 A57 D6 A27 1 -0.10356 -0.09916 -0.08778 0.08454 0.08312 RFO step: Lambda0=2.155733132D-05 Lambda=-2.63334407D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.04575703 RMS(Int)= 0.00149512 Iteration 2 RMS(Cart)= 0.00160047 RMS(Int)= 0.00057397 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00057397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81844 0.00165 0.00000 0.00010 0.00001 2.81846 R2 2.90738 0.00096 0.00000 -0.00477 -0.00582 2.90156 R3 2.09184 0.00041 0.00000 0.00453 0.00453 2.09638 R4 2.10417 -0.00005 0.00000 0.00110 0.00110 2.10527 R5 4.10898 -0.00103 0.00000 0.00190 0.00106 4.11004 R6 2.04805 -0.00009 0.00000 0.00002 0.00002 2.04807 R7 2.83490 -0.00282 0.00000 -0.01963 -0.02002 2.81488 R8 2.83086 -0.00044 0.00000 -0.00435 -0.00404 2.82682 R9 6.28431 0.00133 0.00000 0.16784 0.16818 6.45249 R10 2.06113 0.00076 0.00000 -0.00553 -0.00553 2.05559 R11 2.50449 0.01404 0.00000 0.04749 0.04831 2.55280 R12 2.11272 -0.00144 0.00000 -0.01135 -0.01116 2.10156 R13 2.09338 -0.00025 0.00000 -0.00156 -0.00156 2.09182 R14 4.32183 -0.00053 0.00000 0.11577 0.11597 4.43780 R15 5.41749 0.00044 0.00000 0.14604 0.14651 5.56400 R16 2.63873 -0.00290 0.00000 -0.03036 -0.03088 2.60785 R17 2.67049 -0.00168 0.00000 -0.01297 -0.01335 2.65714 R18 2.02676 -0.00080 0.00000 -0.00113 -0.00113 2.02563 R19 2.61846 0.00110 0.00000 0.01728 0.01719 2.63565 R20 2.01241 0.00023 0.00000 0.00148 0.00148 2.01388 R21 2.83290 0.00090 0.00000 0.01470 0.01528 2.84818 R22 2.05731 0.00022 0.00000 0.00006 0.00006 2.05737 R23 2.09844 0.00007 0.00000 0.00064 0.00064 2.09908 R24 2.10880 0.00002 0.00000 0.00222 0.00222 2.11102 R25 2.74757 -0.00163 0.00000 -0.00536 -0.00559 2.74198 R26 2.75571 -0.00006 0.00000 0.00757 0.00772 2.76343 R27 2.07402 -0.00011 0.00000 -0.00008 -0.00008 2.07394 R28 2.07531 -0.00027 0.00000 -0.00173 -0.00175 2.07356 A1 1.98585 0.00129 0.00000 0.00633 0.00551 1.99136 A2 1.92786 -0.00087 0.00000 -0.00517 -0.00379 1.92407 A3 1.88335 -0.00019 0.00000 -0.00413 -0.00383 1.87952 A4 1.90918 -0.00025 0.00000 0.00441 0.00351 1.91269 A5 1.90912 -0.00030 0.00000 -0.01345 -0.01334 1.89578 A6 1.84278 0.00025 0.00000 0.01219 0.01219 1.85497 A7 1.86867 -0.00032 0.00000 0.03832 0.03881 1.90748 A8 2.03060 -0.00010 0.00000 -0.00062 -0.00058 2.03001 A9 2.06405 0.00144 0.00000 0.00180 0.00148 2.06553 A10 1.53336 0.00055 0.00000 -0.01350 -0.01352 1.51985 A11 1.80643 -0.00072 0.00000 -0.04211 -0.04262 1.76381 A12 2.04406 -0.00119 0.00000 0.00856 0.00884 2.05291 A13 1.18170 0.00044 0.00000 -0.03466 -0.03521 1.14649 A14 2.00154 0.00062 0.00000 0.01665 0.01736 2.01890 A15 2.17543 -0.00247 0.00000 -0.04746 -0.04873 2.12670 A16 2.13469 0.00072 0.00000 0.06000 0.05951 2.19420 A17 1.42960 -0.00238 0.00000 -0.04686 -0.04726 1.38234 A18 2.10598 0.00185 0.00000 0.03057 0.03109 2.13707 A19 1.97561 0.00030 0.00000 0.00394 0.00329 1.97890 A20 1.90995 -0.00039 0.00000 -0.00949 -0.01027 1.89968 A21 1.90975 0.00043 0.00000 0.00569 0.00609 1.91584 A22 1.89057 -0.00015 0.00000 0.00297 0.00425 1.89482 A23 1.92517 -0.00020 0.00000 0.00348 0.00320 1.92836 A24 1.84832 -0.00003 0.00000 -0.00758 -0.00757 1.84075 A25 2.35659 0.00008 0.00000 -0.02797 -0.02902 2.32758 A26 2.03258 0.00058 0.00000 -0.00335 -0.00414 2.02845 A27 1.82039 0.00076 0.00000 -0.01240 -0.01307 1.80732 A28 1.80507 -0.00011 0.00000 -0.00513 -0.00530 1.79977 A29 1.55605 -0.00071 0.00000 -0.00380 -0.00321 1.55284 A30 1.89261 0.00034 0.00000 0.01723 0.01764 1.91025 A31 2.31609 0.00009 0.00000 -0.00105 -0.00141 2.31469 A32 1.95627 -0.00044 0.00000 -0.00558 -0.00576 1.95051 A33 1.76739 0.00091 0.00000 0.01018 0.00987 1.77726 A34 1.83695 -0.00103 0.00000 0.00677 0.00698 1.84394 A35 1.04502 0.00034 0.00000 -0.01287 -0.01255 1.03247 A36 1.93031 -0.00013 0.00000 -0.00761 -0.00758 1.92272 A37 2.34021 0.00095 0.00000 0.02585 0.02551 2.36572 A38 2.00113 -0.00077 0.00000 -0.01887 -0.01857 1.98256 A39 2.14610 -0.00055 0.00000 0.02684 0.02619 2.17229 A40 2.13119 0.00046 0.00000 -0.01616 -0.01583 2.11536 A41 2.00571 0.00010 0.00000 -0.01072 -0.01040 1.99531 A42 1.99167 0.00019 0.00000 -0.00020 -0.00218 1.98950 A43 1.93274 -0.00037 0.00000 0.00036 0.00104 1.93378 A44 1.89570 -0.00031 0.00000 0.00186 0.00228 1.89797 A45 1.90842 0.00045 0.00000 0.00676 0.00699 1.91541 A46 1.89484 -0.00007 0.00000 -0.00646 -0.00543 1.88941 A47 1.83332 0.00009 0.00000 -0.00277 -0.00302 1.83031 A48 1.86824 0.00090 0.00000 -0.00166 -0.00191 1.86634 A49 1.86662 -0.00039 0.00000 -0.00273 -0.00318 1.86344 A50 1.86100 -0.00073 0.00000 -0.00452 -0.00433 1.85667 A51 1.89218 0.00000 0.00000 -0.00524 -0.00532 1.88686 A52 1.89677 0.00022 0.00000 0.00433 0.00417 1.90094 A53 1.88721 0.00003 0.00000 0.00383 0.00393 1.89114 A54 1.88613 0.00061 0.00000 0.00631 0.00606 1.89219 A55 2.03337 -0.00019 0.00000 -0.00482 -0.00464 2.02873 A56 0.93410 -0.00021 0.00000 -0.02240 -0.02217 0.91192 A57 1.92375 -0.00017 0.00000 0.01843 0.01800 1.94175 A58 1.57429 0.00037 0.00000 -0.01833 -0.01797 1.55632 D1 -1.28342 0.00082 0.00000 0.02366 0.02343 -1.25999 D2 -2.96277 0.00038 0.00000 0.01936 0.01887 -2.94390 D3 0.74555 0.00052 0.00000 -0.00070 -0.00158 0.74397 D4 0.87162 0.00076 0.00000 0.03015 0.02920 0.90082 D5 -0.80773 0.00032 0.00000 0.02585 0.02464 -0.78310 D6 2.90059 0.00046 0.00000 0.00579 0.00419 2.90477 D7 2.87794 0.00049 0.00000 0.03961 0.03955 2.91749 D8 1.19858 0.00005 0.00000 0.03531 0.03499 1.23358 D9 -1.37628 0.00019 0.00000 0.01525 0.01454 -1.36174 D10 -0.60625 -0.00005 0.00000 -0.08014 -0.08084 -0.68708 D11 1.50418 -0.00032 0.00000 -0.08047 -0.08054 1.42364 D12 -2.76103 -0.00033 0.00000 -0.09169 -0.09196 -2.85299 D13 -2.77142 0.00035 0.00000 -0.08134 -0.08259 -2.85401 D14 -0.66100 0.00008 0.00000 -0.08166 -0.08229 -0.74329 D15 1.35699 0.00007 0.00000 -0.09289 -0.09371 1.26327 D16 1.50120 0.00036 0.00000 -0.09091 -0.09167 1.40953 D17 -2.67156 0.00009 0.00000 -0.09123 -0.09137 -2.76293 D18 -0.65358 0.00008 0.00000 -0.10245 -0.10280 -0.75638 D19 -1.28435 -0.00045 0.00000 0.07512 0.07519 -1.20917 D20 0.91446 0.00041 0.00000 0.08273 0.08208 0.99654 D21 2.96713 0.00006 0.00000 0.07578 0.07484 3.04197 D22 0.96420 -0.00003 0.00000 -0.02317 -0.02330 0.94090 D23 -1.01419 -0.00065 0.00000 -0.03552 -0.03582 -1.05001 D24 -2.97811 -0.00001 0.00000 -0.02838 -0.02867 -3.00678 D25 3.00517 0.00001 0.00000 -0.02385 -0.02405 2.98112 D26 1.02678 -0.00061 0.00000 -0.03620 -0.03657 0.99021 D27 -0.93714 0.00003 0.00000 -0.02906 -0.02941 -0.96655 D28 -1.22913 -0.00114 0.00000 -0.02187 -0.02069 -1.24982 D29 3.07567 -0.00176 0.00000 -0.03422 -0.03320 3.04246 D30 1.11175 -0.00112 0.00000 -0.02708 -0.02605 1.08570 D31 -0.50156 0.00033 0.00000 0.08164 0.08112 -0.42044 D32 -2.66377 -0.00012 0.00000 0.07251 0.07262 -2.59114 D33 1.61479 0.00015 0.00000 0.07458 0.07437 1.68916 D34 1.56051 0.00020 0.00000 0.10007 0.09954 1.66005 D35 -0.60170 -0.00026 0.00000 0.09094 0.09104 -0.51065 D36 -2.60633 0.00001 0.00000 0.09301 0.09279 -2.51354 D37 -3.07209 0.00011 0.00000 0.06440 0.06347 -3.00861 D38 1.04889 -0.00034 0.00000 0.05527 0.05498 1.10386 D39 -0.95575 -0.00007 0.00000 0.05734 0.05672 -0.89902 D40 1.36609 -0.00128 0.00000 0.01461 0.01481 1.38089 D41 -0.75526 -0.00087 0.00000 0.02198 0.02270 -0.73256 D42 -2.77082 -0.00065 0.00000 0.02747 0.02761 -2.74322 D43 -2.88252 -0.00047 0.00000 0.06753 0.06728 -2.81525 D44 1.27931 -0.00007 0.00000 0.07491 0.07517 1.35448 D45 -0.73625 0.00016 0.00000 0.08040 0.08008 -0.65617 D46 0.28250 -0.00026 0.00000 0.07881 0.07758 0.36008 D47 -1.83885 0.00015 0.00000 0.08619 0.08547 -1.75338 D48 2.42877 0.00037 0.00000 0.09168 0.09038 2.51916 D49 -1.36629 0.00142 0.00000 -0.00869 -0.00982 -1.37611 D50 0.64470 0.00128 0.00000 -0.01063 -0.01169 0.63301 D51 2.56426 0.00096 0.00000 -0.03702 -0.03808 2.52618 D52 3.06785 0.00062 0.00000 0.00467 0.00466 3.07251 D53 -1.20434 0.00048 0.00000 0.00273 0.00278 -1.20155 D54 0.71522 0.00016 0.00000 -0.02366 -0.02361 0.69161 D55 0.95068 -0.00021 0.00000 -0.01457 -0.01414 0.93655 D56 2.96168 -0.00035 0.00000 -0.01651 -0.01601 2.94567 D57 -1.40195 -0.00067 0.00000 -0.04290 -0.04240 -1.44436 D58 -0.04608 0.00031 0.00000 -0.00075 -0.00025 -0.04633 D59 3.11766 -0.00001 0.00000 0.00123 0.00186 3.11952 D60 -1.01772 0.00035 0.00000 0.06011 0.05905 -0.95868 D61 2.14602 0.00002 0.00000 0.06210 0.06116 2.20718 D62 3.12026 0.00056 0.00000 0.01142 0.01103 3.13129 D63 0.00082 0.00023 0.00000 0.01341 0.01314 0.01396 D64 0.30389 -0.00011 0.00000 0.04043 0.03988 0.34376 D65 2.46517 -0.00008 0.00000 0.04120 0.04014 2.50531 D66 -1.75293 -0.00040 0.00000 0.04274 0.04197 -1.71096 D67 -0.57399 -0.00042 0.00000 -0.03564 -0.03404 -0.60803 D68 0.72574 0.00012 0.00000 -0.09005 -0.08957 0.63618 D69 -0.00448 0.00013 0.00000 -0.00992 -0.00967 -0.01415 D70 -2.01680 0.00059 0.00000 -0.05641 -0.05712 -2.07393 D71 0.13097 -0.00118 0.00000 0.00541 0.00583 0.13680 D72 -1.80956 -0.00041 0.00000 -0.00437 -0.00401 -1.81356 D73 1.15548 -0.00010 0.00000 -0.01197 -0.01177 1.14371 D74 2.04603 -0.00084 0.00000 0.00085 0.00075 2.04678 D75 0.10550 -0.00006 0.00000 -0.00893 -0.00909 0.09642 D76 3.07054 0.00025 0.00000 -0.01653 -0.01685 3.05369 D77 -1.65603 -0.00097 0.00000 0.02376 0.02404 -1.63199 D78 2.68662 -0.00019 0.00000 0.01398 0.01421 2.70083 D79 -0.63152 0.00012 0.00000 0.00639 0.00644 -0.62508 D80 1.82750 0.00072 0.00000 -0.00894 -0.00954 1.81796 D81 -0.09794 -0.00021 0.00000 0.00071 0.00088 -0.09706 D82 -2.80433 -0.00023 0.00000 -0.01687 -0.01688 -2.82121 D83 -1.96312 -0.00026 0.00000 0.00142 0.00178 -1.96134 D84 -0.06791 0.00023 0.00000 0.01324 0.01332 -0.05459 D85 -3.07023 -0.00019 0.00000 0.01448 0.01458 -3.05566 D86 0.14010 -0.00043 0.00000 -0.07846 -0.07843 0.06167 D87 2.31533 -0.00042 0.00000 -0.07282 -0.07315 2.24219 D88 -1.97672 -0.00011 0.00000 -0.07601 -0.07598 -2.05269 D89 -3.02219 -0.00012 0.00000 -0.08042 -0.08052 -3.10270 D90 -0.84695 -0.00011 0.00000 -0.07478 -0.07523 -0.92218 D91 1.14418 0.00020 0.00000 -0.07797 -0.07806 1.06612 D92 0.05636 0.00026 0.00000 0.00550 0.00543 0.06179 D93 2.08463 -0.00009 0.00000 0.00502 0.00516 2.08979 D94 -1.97294 -0.00018 0.00000 -0.00166 -0.00146 -1.97440 D95 0.00579 -0.00031 0.00000 -0.01152 -0.01151 -0.00572 D96 -2.02580 0.00005 0.00000 -0.00500 -0.00504 -2.03084 D97 2.04219 -0.00012 0.00000 -0.00566 -0.00587 2.03631 D98 0.71344 -0.00043 0.00000 0.02915 0.02977 0.74321 D99 1.59969 -0.00043 0.00000 -0.00975 -0.00998 1.58971 D100 -1.29962 -0.00001 0.00000 0.02888 0.02945 -1.27017 D101 -0.41337 -0.00001 0.00000 -0.01002 -0.01030 -0.42367 D102 2.85605 -0.00039 0.00000 0.02220 0.02272 2.87877 D103 -2.54088 -0.00039 0.00000 -0.01670 -0.01703 -2.55791 Item Value Threshold Converged? Maximum Force 0.014040 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.243721 0.001800 NO RMS Displacement 0.045927 0.001200 NO Predicted change in Energy=-1.588535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813527 -0.486176 1.412004 2 6 0 0.950477 -1.135835 0.076469 3 6 0 1.810531 1.604589 0.385833 4 6 0 0.827774 1.048537 1.366992 5 1 0 -0.111466 -0.834936 1.915417 6 1 0 1.662794 -0.831372 2.045025 7 1 0 -0.188075 1.409313 1.093772 8 1 0 1.021494 1.451031 2.379806 9 6 0 -0.895018 -0.871667 -1.043675 10 6 0 -1.098396 0.492973 -1.014645 11 1 0 2.086504 2.646276 0.534086 12 1 0 0.756031 -2.201358 0.038373 13 6 0 2.289086 0.866963 -0.639733 14 6 0 1.947715 -0.581110 -0.880933 15 1 0 1.605856 -0.716510 -1.929093 16 1 0 2.888153 -1.179418 -0.806585 17 1 0 2.988567 1.288691 -1.359572 18 8 0 -1.853677 -1.505246 -0.233329 19 8 0 -2.101873 0.810138 -0.099385 20 6 0 -2.607697 -0.456594 0.427850 21 1 0 -0.593993 1.345775 -1.407103 22 1 0 -0.510791 -1.532451 -1.795166 23 1 0 -3.660602 -0.557007 0.134976 24 1 0 -2.398076 -0.492393 1.504327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491464 0.000000 3 C 2.533445 2.888827 0.000000 4 C 1.535439 2.540076 1.495887 0.000000 5 H 1.109356 2.144760 3.461933 2.174951 0.000000 6 H 1.114060 2.115492 2.951042 2.165882 1.778992 7 H 2.167339 2.967993 2.129257 1.112097 2.391155 8 H 2.175468 3.464431 2.149904 1.106942 2.593241 9 C 3.016304 2.174939 3.936411 3.530795 3.061295 10 C 3.240804 2.835741 3.414511 3.113034 3.364912 11 H 3.493346 3.975467 1.087774 2.197931 4.342578 12 H 2.198185 1.083790 3.964585 3.511722 2.478499 13 C 2.866685 2.513169 1.350886 2.489045 3.897166 14 C 2.559874 1.489571 2.529980 2.993858 3.481987 15 H 3.441478 2.151194 3.284551 3.819029 4.212301 16 H 3.115572 2.129852 3.214627 3.732744 4.065179 17 H 3.944944 3.477693 2.129319 3.487241 4.984531 18 O 3.295391 2.845298 4.845705 4.033982 2.846352 19 O 3.530480 3.624165 4.021628 3.284802 3.275273 20 C 3.560086 3.639429 4.875550 3.866507 2.930387 21 H 3.644794 3.277920 3.010538 3.131353 4.003432 22 H 3.624149 2.407411 4.470606 4.295638 3.796633 23 H 4.653348 4.647635 5.888015 4.923531 3.980399 24 H 3.212936 3.696702 4.833294 3.577630 2.348385 6 7 8 9 10 6 H 0.000000 7 H 3.057985 0.000000 8 H 2.394308 1.765979 0.000000 9 C 4.010498 3.204890 4.559404 0.000000 10 C 4.328931 2.472607 4.115107 1.380017 0.000000 11 H 3.815298 2.648969 2.443264 4.873882 4.144741 12 H 2.593402 3.878421 4.346576 2.380098 3.436155 13 C 3.237979 3.071728 3.326491 3.650277 3.428624 14 C 2.950431 3.524606 3.952202 2.862173 3.232696 15 H 3.976185 4.107922 4.858634 2.657519 3.100329 16 H 3.123190 4.447029 4.533957 3.803065 4.328135 17 H 4.224171 4.015533 4.228318 4.455241 4.177968 18 O 4.243886 3.609720 4.882075 1.406098 2.274595 19 O 4.633116 2.333507 4.038880 2.275226 1.394726 20 C 4.581791 3.127241 4.540946 2.295854 2.293569 21 H 4.663715 2.534399 4.118441 2.267100 1.065701 22 H 4.468003 4.135709 5.355321 1.071917 2.248741 23 H 5.662341 4.104162 5.567180 3.022695 2.998163 24 H 4.110709 2.944341 4.029493 2.982507 3.000889 11 12 13 14 15 11 H 0.000000 12 H 5.051282 0.000000 13 C 2.141225 3.496381 0.000000 14 C 3.526693 2.211433 1.507192 0.000000 15 H 4.196023 2.607278 2.153286 1.110784 0.000000 16 H 4.132309 2.510828 2.138784 1.117105 1.765955 17 H 2.498539 4.372517 1.088713 2.192858 2.501415 18 O 5.774867 2.714585 4.791140 3.965350 3.932695 19 O 4.616838 4.153998 4.424446 4.352648 4.407464 20 C 5.628021 3.809273 5.183631 4.741329 4.834953 21 H 3.555922 4.061295 3.021632 3.232649 3.060200 22 H 5.443632 2.326831 3.864134 2.790184 2.272420 23 H 6.591626 4.713796 6.166575 5.699637 5.658745 24 H 5.559143 3.875303 5.330509 4.958148 5.279212 16 17 18 19 20 16 H 0.000000 17 H 2.531292 0.000000 18 O 4.787456 5.702792 0.000000 19 O 5.418378 5.265896 2.332498 0.000000 20 C 5.678968 6.128546 1.450991 1.462343 0.000000 21 H 4.343105 3.583330 3.330596 2.066575 3.266588 22 H 3.557351 4.515983 2.059956 3.300749 3.239798 23 H 6.645308 7.060575 2.073592 2.086540 1.097481 24 H 5.810037 6.355321 2.083672 2.087156 1.097281 21 22 23 24 21 H 0.000000 22 H 2.905461 0.000000 23 H 3.924624 3.820765 0.000000 24 H 3.887159 3.940841 1.863671 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758473 0.264882 1.497817 2 6 0 0.672825 -1.044273 0.788422 3 6 0 2.196166 1.094348 -0.416176 4 6 0 1.149720 1.443068 0.594280 5 1 0 -0.201423 0.489182 2.006699 6 1 0 1.522535 0.164575 2.302352 7 1 0 0.243778 1.800020 0.057052 8 1 0 1.480432 2.297540 1.215432 9 6 0 -1.096631 -1.061858 -0.476123 10 6 0 -0.954896 0.074359 -1.246428 11 1 0 2.727220 1.936427 -0.854509 12 1 0 0.219549 -1.860297 1.339099 13 6 0 2.432818 -0.183340 -0.785503 14 6 0 1.733986 -1.383672 -0.200299 15 1 0 1.324378 -2.014786 -1.017463 16 1 0 2.499630 -2.024622 0.300598 17 1 0 3.183120 -0.423471 -1.536955 18 8 0 -2.146285 -0.877691 0.441166 19 8 0 -1.808373 1.076829 -0.786113 20 6 0 -2.588418 0.497760 0.306890 21 1 0 -0.272740 0.405548 -1.995224 22 1 0 -0.920470 -2.100314 -0.675073 23 1 0 -3.645087 0.489026 0.010514 24 1 0 -2.347917 1.040417 1.229770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9327106 0.8687652 0.8021437 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.5182234438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 0.022226 -0.002159 0.011491 Ang= 2.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0451 S= 0.6380 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.393734712012E-01 A.U. after 24 cycles NFock= 23 Conv=0.18D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0220 S= 0.6278 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0220, after 0.7537 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341492 -0.001267581 0.000645442 2 6 -0.000026058 -0.001654315 0.002335652 3 6 0.004724728 -0.013473460 -0.014840259 4 6 -0.000494546 0.001407689 0.001783865 5 1 0.000638181 0.000008370 -0.000117563 6 1 -0.000416978 -0.000745788 0.000432795 7 1 -0.001313029 0.001655257 0.000292136 8 1 0.000510699 -0.000135141 0.000381738 9 6 0.001444594 -0.006016630 -0.002679265 10 6 -0.004119505 0.007052502 0.002357859 11 1 0.000495192 -0.001189656 -0.000772678 12 1 0.000042989 -0.000159631 0.000103795 13 6 -0.003815612 0.008426532 0.010304794 14 6 0.003561731 0.005623798 0.000469849 15 1 0.000654381 0.000831693 -0.000068573 16 1 -0.000067696 0.000332994 -0.000055139 17 1 -0.000390281 -0.000004822 0.000408564 18 8 -0.000987440 -0.001332488 0.001018841 19 8 -0.000141729 -0.001270624 0.000134086 20 6 -0.000316417 0.001861159 -0.000411526 21 1 -0.000236014 -0.000137120 -0.001009351 22 1 0.000364418 -0.000694727 -0.000424488 23 1 -0.000059832 0.000394089 -0.000019376 24 1 0.000289715 0.000487900 -0.000271199 ------------------------------------------------------------------- Cartesian Forces: Max 0.014840259 RMS 0.003365761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015943828 RMS 0.001522155 Search for a saddle point. Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.05668 -0.00426 0.00085 0.00141 0.00188 Eigenvalues --- 0.00463 0.00632 0.00830 0.00966 0.01197 Eigenvalues --- 0.01373 0.01488 0.01577 0.01753 0.01877 Eigenvalues --- 0.02002 0.02285 0.02424 0.02727 0.02899 Eigenvalues --- 0.03143 0.03199 0.03293 0.03343 0.03617 Eigenvalues --- 0.03841 0.04156 0.04220 0.04326 0.04555 Eigenvalues --- 0.04986 0.05336 0.05552 0.06212 0.06464 Eigenvalues --- 0.06779 0.07453 0.08438 0.09680 0.10234 Eigenvalues --- 0.11721 0.14114 0.17938 0.18713 0.21742 Eigenvalues --- 0.22223 0.22883 0.23944 0.24523 0.25116 Eigenvalues --- 0.25453 0.25861 0.26053 0.26329 0.26423 Eigenvalues --- 0.27268 0.27664 0.28356 0.29798 0.31288 Eigenvalues --- 0.31638 0.32980 0.34382 0.38557 0.44623 Eigenvalues --- 0.54204 Eigenvectors required to have negative eigenvalues: R5 R9 R14 D78 D82 1 0.82779 0.18399 0.12698 0.12633 -0.11276 D77 D79 A57 D70 D76 1 0.10534 0.09930 0.08957 -0.08512 -0.08402 RFO step: Lambda0=7.441037595D-05 Lambda=-4.76017566D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.04108668 RMS(Int)= 0.00108784 Iteration 2 RMS(Cart)= 0.00123527 RMS(Int)= 0.00042441 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00042441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81846 -0.00103 0.00000 0.00438 0.00409 2.82255 R2 2.90156 -0.00036 0.00000 -0.00249 -0.00287 2.89869 R3 2.09638 -0.00036 0.00000 -0.00829 -0.00833 2.08805 R4 2.10527 0.00016 0.00000 0.00187 0.00187 2.10714 R5 4.11004 0.00220 0.00000 -0.02213 -0.02225 4.08779 R6 2.04807 0.00015 0.00000 0.00074 0.00074 2.04881 R7 2.81488 0.00427 0.00000 0.02445 0.02452 2.83940 R8 2.82682 0.00160 0.00000 -0.00065 -0.00061 2.82621 R9 6.45249 0.00062 0.00000 0.14005 0.13988 6.59237 R10 2.05559 -0.00112 0.00000 0.00307 0.00307 2.05866 R11 2.55280 -0.01594 0.00000 -0.04631 -0.04633 2.50647 R12 2.10156 0.00132 0.00000 0.00331 0.00349 2.10504 R13 2.09182 0.00039 0.00000 0.00007 0.00007 2.09189 R14 4.43780 0.00086 0.00000 0.12772 0.12790 4.56571 R15 5.56400 -0.00012 0.00000 0.16482 0.16498 5.72898 R16 2.60785 0.00471 0.00000 0.03317 0.03335 2.64120 R17 2.65714 0.00142 0.00000 0.00645 0.00661 2.66375 R18 2.02563 0.00086 0.00000 0.00240 0.00240 2.02803 R19 2.63565 -0.00120 0.00000 -0.01204 -0.01225 2.62340 R20 2.01388 0.00015 0.00000 -0.00115 -0.00115 2.01273 R21 2.84818 -0.00257 0.00000 -0.01377 -0.01373 2.83445 R22 2.05737 -0.00052 0.00000 0.00073 0.00073 2.05810 R23 2.09908 -0.00024 0.00000 0.00165 0.00165 2.10072 R24 2.11102 -0.00024 0.00000 -0.00406 -0.00406 2.10697 R25 2.74198 0.00241 0.00000 0.00382 0.00383 2.74580 R26 2.76343 -0.00037 0.00000 -0.00107 -0.00103 2.76240 R27 2.07394 0.00003 0.00000 0.00018 0.00018 2.07412 R28 2.07356 0.00044 0.00000 0.00030 0.00060 2.07416 A1 1.99136 -0.00137 0.00000 -0.01199 -0.01293 1.97843 A2 1.92407 0.00110 0.00000 0.02263 0.02378 1.94785 A3 1.87952 -0.00003 0.00000 -0.00922 -0.00920 1.87031 A4 1.91269 0.00018 0.00000 -0.00156 -0.00223 1.91046 A5 1.89578 0.00043 0.00000 0.00746 0.00801 1.90379 A6 1.85497 -0.00025 0.00000 -0.00748 -0.00747 1.84750 A7 1.90748 0.00022 0.00000 0.00815 0.00797 1.91545 A8 2.03001 0.00004 0.00000 -0.00246 -0.00223 2.02778 A9 2.06553 -0.00193 0.00000 -0.00937 -0.01001 2.05552 A10 1.51985 -0.00076 0.00000 -0.00057 -0.00063 1.51921 A11 1.76381 0.00126 0.00000 0.01991 0.02037 1.78417 A12 2.05291 0.00168 0.00000 -0.00327 -0.00331 2.04959 A13 1.14649 0.00007 0.00000 -0.03629 -0.03706 1.10943 A14 2.01890 -0.00135 0.00000 -0.01675 -0.01513 2.00377 A15 2.12670 0.00361 0.00000 0.04238 0.04184 2.16854 A16 2.19420 -0.00097 0.00000 0.02964 0.02976 2.22396 A17 1.38234 0.00319 0.00000 0.04592 0.04651 1.42885 A18 2.13707 -0.00223 0.00000 -0.02500 -0.02628 2.11079 A19 1.97890 -0.00115 0.00000 -0.03406 -0.03397 1.94493 A20 1.89968 0.00102 0.00000 0.02162 0.02114 1.92082 A21 1.91584 -0.00026 0.00000 0.00518 0.00524 1.92108 A22 1.89482 -0.00012 0.00000 0.00499 0.00492 1.89974 A23 1.92836 0.00075 0.00000 0.01185 0.01210 1.94047 A24 1.84075 -0.00016 0.00000 -0.00743 -0.00725 1.83351 A25 2.32758 -0.00041 0.00000 -0.02226 -0.02284 2.30474 A26 2.02845 -0.00104 0.00000 -0.03621 -0.03642 1.99203 A27 1.80732 -0.00015 0.00000 0.02036 0.02059 1.82791 A28 1.79977 0.00007 0.00000 0.01123 0.01122 1.81098 A29 1.55284 0.00054 0.00000 0.00055 0.00049 1.55333 A30 1.91025 -0.00082 0.00000 -0.01376 -0.01413 1.89612 A31 2.31469 -0.00023 0.00000 -0.00881 -0.00883 2.30586 A32 1.95051 0.00086 0.00000 0.00716 0.00698 1.95749 A33 1.77726 -0.00213 0.00000 -0.05292 -0.05259 1.72467 A34 1.84394 0.00123 0.00000 0.03766 0.03691 1.88085 A35 1.03247 0.00078 0.00000 0.01096 0.01060 1.04307 A36 1.92272 0.00041 0.00000 0.00483 0.00523 1.92796 A37 2.36572 -0.00125 0.00000 -0.02327 -0.02332 2.34240 A38 1.98256 0.00081 0.00000 0.01645 0.01601 1.99857 A39 2.17229 0.00045 0.00000 -0.02451 -0.02510 2.14719 A40 2.11536 -0.00044 0.00000 0.01566 0.01595 2.13131 A41 1.99531 -0.00002 0.00000 0.00880 0.00910 2.00441 A42 1.98950 0.00034 0.00000 0.00818 0.00761 1.99710 A43 1.93378 0.00060 0.00000 -0.00315 -0.00306 1.93072 A44 1.89797 0.00012 0.00000 0.00244 0.00253 1.90050 A45 1.91541 -0.00096 0.00000 -0.01663 -0.01639 1.89902 A46 1.88941 -0.00011 0.00000 0.01056 0.01061 1.90002 A47 1.83031 -0.00003 0.00000 -0.00157 -0.00159 1.82872 A48 1.86634 -0.00104 0.00000 0.00253 0.00269 1.86902 A49 1.86344 0.00010 0.00000 0.00079 0.00050 1.86394 A50 1.85667 0.00132 0.00000 0.00476 0.00483 1.86150 A51 1.88686 0.00014 0.00000 0.00345 0.00346 1.89032 A52 1.90094 -0.00074 0.00000 -0.00848 -0.00852 1.89242 A53 1.89114 -0.00047 0.00000 -0.00409 -0.00416 1.88697 A54 1.89219 -0.00034 0.00000 0.00269 0.00254 1.89473 A55 2.02873 0.00022 0.00000 0.00203 0.00223 2.03096 A56 0.91192 0.00049 0.00000 -0.01270 -0.01263 0.89929 A57 1.94175 0.00064 0.00000 0.00573 0.00556 1.94731 A58 1.55632 0.00017 0.00000 -0.02055 -0.02073 1.53559 D1 -1.25999 -0.00122 0.00000 0.00036 0.00061 -1.25938 D2 -2.94390 -0.00046 0.00000 -0.00234 -0.00200 -2.94590 D3 0.74397 -0.00063 0.00000 0.02650 0.02676 0.77073 D4 0.90082 -0.00114 0.00000 0.00716 0.00658 0.90740 D5 -0.78310 -0.00037 0.00000 0.00445 0.00398 -0.77912 D6 2.90477 -0.00055 0.00000 0.03329 0.03274 2.93751 D7 2.91749 -0.00087 0.00000 0.00506 0.00499 2.92248 D8 1.23358 -0.00010 0.00000 0.00236 0.00238 1.23596 D9 -1.36174 -0.00028 0.00000 0.03120 0.03114 -1.33060 D10 -0.68708 0.00074 0.00000 -0.05832 -0.05782 -0.74490 D11 1.42364 0.00056 0.00000 -0.05902 -0.05931 1.36433 D12 -2.85299 0.00079 0.00000 -0.05306 -0.05312 -2.90611 D13 -2.85401 0.00015 0.00000 -0.07814 -0.07788 -2.93189 D14 -0.74329 -0.00003 0.00000 -0.07884 -0.07938 -0.82266 D15 1.26327 0.00020 0.00000 -0.07288 -0.07318 1.19009 D16 1.40953 0.00012 0.00000 -0.07252 -0.07219 1.33734 D17 -2.76293 -0.00006 0.00000 -0.07322 -0.07369 -2.83662 D18 -0.75638 0.00017 0.00000 -0.06726 -0.06750 -0.82387 D19 -1.20917 0.00031 0.00000 0.05586 0.05567 -1.15350 D20 0.99654 -0.00053 0.00000 0.05551 0.05449 1.05103 D21 3.04197 -0.00007 0.00000 0.05939 0.05869 3.10066 D22 0.94090 0.00034 0.00000 -0.01173 -0.01209 0.92880 D23 -1.05001 0.00126 0.00000 -0.00824 -0.00857 -1.05858 D24 -3.00678 0.00023 0.00000 -0.01659 -0.01678 -3.02356 D25 2.98112 0.00013 0.00000 -0.01357 -0.01374 2.96738 D26 0.99021 0.00105 0.00000 -0.01009 -0.01022 0.98000 D27 -0.96655 0.00002 0.00000 -0.01844 -0.01843 -0.98499 D28 -1.24982 0.00176 0.00000 -0.01613 -0.01625 -1.26607 D29 3.04246 0.00268 0.00000 -0.01264 -0.01273 3.02974 D30 1.08570 0.00165 0.00000 -0.02099 -0.02094 1.06475 D31 -0.42044 -0.00048 0.00000 0.03288 0.03306 -0.38738 D32 -2.59114 0.00005 0.00000 0.05134 0.05157 -2.53957 D33 1.68916 -0.00031 0.00000 0.05356 0.05371 1.74287 D34 1.66005 -0.00030 0.00000 0.05265 0.05255 1.71260 D35 -0.51065 0.00024 0.00000 0.07111 0.07106 -0.43960 D36 -2.51354 -0.00012 0.00000 0.07333 0.07320 -2.44034 D37 -3.00861 -0.00013 0.00000 0.06188 0.06188 -2.94674 D38 1.10386 0.00041 0.00000 0.08034 0.08039 1.18425 D39 -0.89902 0.00005 0.00000 0.08256 0.08253 -0.81649 D40 1.38089 0.00125 0.00000 0.03561 0.03432 1.41521 D41 -0.73256 0.00079 0.00000 0.02686 0.02626 -0.70631 D42 -2.74322 0.00064 0.00000 0.02643 0.02543 -2.71779 D43 -2.81525 0.00050 0.00000 0.06268 0.06241 -2.75283 D44 1.35448 0.00004 0.00000 0.05392 0.05435 1.40883 D45 -0.65617 -0.00012 0.00000 0.05350 0.05353 -0.60264 D46 0.36008 -0.00028 0.00000 0.04236 0.04248 0.40256 D47 -1.75338 -0.00074 0.00000 0.03360 0.03442 -1.71896 D48 2.51916 -0.00090 0.00000 0.03318 0.03359 2.55275 D49 -1.37611 -0.00189 0.00000 -0.05156 -0.05111 -1.42721 D50 0.63301 -0.00186 0.00000 -0.05416 -0.05466 0.57835 D51 2.52618 -0.00150 0.00000 -0.05407 -0.05397 2.47221 D52 3.07251 -0.00049 0.00000 0.00028 0.00152 3.07403 D53 -1.20155 -0.00047 0.00000 -0.00231 -0.00204 -1.20359 D54 0.69161 -0.00011 0.00000 -0.00223 -0.00134 0.69026 D55 0.93655 0.00020 0.00000 -0.00876 -0.00923 0.92732 D56 2.94567 0.00022 0.00000 -0.01136 -0.01279 2.93288 D57 -1.44436 0.00058 0.00000 -0.01127 -0.01209 -1.45645 D58 -0.04633 0.00015 0.00000 0.01987 0.01978 -0.02656 D59 3.11952 0.00043 0.00000 0.02240 0.02231 -3.14135 D60 -0.95868 -0.00032 0.00000 0.05773 0.05755 -0.90113 D61 2.20718 -0.00004 0.00000 0.06026 0.06009 2.26727 D62 3.13129 -0.00071 0.00000 -0.00211 -0.00164 3.12964 D63 0.01396 -0.00043 0.00000 0.00042 0.00089 0.01485 D64 0.34376 -0.00027 0.00000 0.04250 0.04174 0.38550 D65 2.50531 -0.00111 0.00000 0.01742 0.01634 2.52165 D66 -1.71096 -0.00038 0.00000 0.02976 0.02903 -1.68193 D67 -0.60803 0.00029 0.00000 -0.01979 -0.01911 -0.62713 D68 0.63618 0.00025 0.00000 -0.06320 -0.06352 0.57265 D69 -0.01415 0.00025 0.00000 -0.01616 -0.01529 -0.02943 D70 -2.07393 -0.00024 0.00000 -0.04743 -0.04751 -2.12144 D71 0.13680 0.00120 0.00000 0.01070 0.01015 0.14696 D72 -1.81356 0.00068 0.00000 -0.00825 -0.00812 -1.82168 D73 1.14371 0.00057 0.00000 -0.02064 -0.02041 1.12330 D74 2.04678 0.00090 0.00000 0.02747 0.02670 2.07348 D75 0.09642 0.00038 0.00000 0.00852 0.00842 0.10484 D76 3.05369 0.00027 0.00000 -0.00386 -0.00386 3.04983 D77 -1.63199 0.00067 0.00000 -0.00639 -0.00686 -1.63885 D78 2.70083 0.00016 0.00000 -0.02534 -0.02514 2.67569 D79 -0.62508 0.00004 0.00000 -0.03772 -0.03743 -0.66251 D80 1.81796 -0.00048 0.00000 0.01676 0.01679 1.83474 D81 -0.09706 -0.00003 0.00000 -0.00614 -0.00609 -0.10315 D82 -2.82121 0.00038 0.00000 0.02394 0.02397 -2.79725 D83 -1.96134 0.00124 0.00000 0.03320 0.03336 -1.92798 D84 -0.05459 -0.00044 0.00000 -0.00710 -0.00697 -0.06156 D85 -3.05566 -0.00012 0.00000 0.00667 0.00701 -3.04865 D86 0.06167 0.00029 0.00000 -0.05987 -0.05975 0.00192 D87 2.24219 0.00059 0.00000 -0.07112 -0.07110 2.17109 D88 -2.05269 0.00000 0.00000 -0.07593 -0.07589 -2.12859 D89 -3.10270 0.00003 0.00000 -0.06212 -0.06198 3.11850 D90 -0.92218 0.00032 0.00000 -0.07337 -0.07334 -0.99552 D91 1.06612 -0.00027 0.00000 -0.07818 -0.07813 0.98799 D92 0.06179 -0.00009 0.00000 0.00300 0.00316 0.06495 D93 2.08979 0.00011 0.00000 0.00237 0.00250 2.09229 D94 -1.97440 -0.00002 0.00000 0.00157 0.00192 -1.97247 D95 -0.00572 0.00034 0.00000 0.00270 0.00255 -0.00317 D96 -2.03084 -0.00026 0.00000 -0.00175 -0.00190 -2.03274 D97 2.03631 0.00000 0.00000 -0.00335 -0.00359 2.03272 D98 0.74321 0.00014 0.00000 0.00724 0.00742 0.75063 D99 1.58971 0.00055 0.00000 -0.02016 -0.02065 1.56906 D100 -1.27017 -0.00084 0.00000 0.00466 0.00488 -1.26529 D101 -0.42367 -0.00043 0.00000 -0.02274 -0.02319 -0.44686 D102 2.87877 -0.00011 0.00000 0.00648 0.00678 2.88555 D103 -2.55791 0.00030 0.00000 -0.02092 -0.02129 -2.57920 Item Value Threshold Converged? Maximum Force 0.015944 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.225620 0.001800 NO RMS Displacement 0.041200 0.001200 NO Predicted change in Energy=-2.008189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820881 -0.466011 1.410758 2 6 0 0.942350 -1.116993 0.071955 3 6 0 1.857399 1.569643 0.386944 4 6 0 0.824501 1.066467 1.344360 5 1 0 -0.080728 -0.809011 1.949608 6 1 0 1.689063 -0.806401 2.022094 7 1 0 -0.175425 1.437241 1.022586 8 1 0 0.976419 1.490160 2.355700 9 6 0 -0.904930 -0.877034 -1.027710 10 6 0 -1.157282 0.497438 -1.002996 11 1 0 2.178935 2.596137 0.559310 12 1 0 0.756862 -2.184730 0.040591 13 6 0 2.355496 0.858251 -0.615589 14 6 0 1.957684 -0.562317 -0.886728 15 1 0 1.590393 -0.638094 -1.933213 16 1 0 2.869267 -1.203668 -0.858125 17 1 0 3.107960 1.259935 -1.292780 18 8 0 -1.861985 -1.525381 -0.221084 19 8 0 -2.168531 0.789037 -0.097695 20 6 0 -2.645321 -0.488522 0.428966 21 1 0 -0.658179 1.351380 -1.398093 22 1 0 -0.513293 -1.523286 -1.789750 23 1 0 -3.694378 -0.610651 0.130238 24 1 0 -2.438310 -0.521377 1.506366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493628 0.000000 3 C 2.503289 2.855616 0.000000 4 C 1.533921 2.529902 1.495564 0.000000 5 H 1.104947 2.160353 3.443291 2.168683 0.000000 6 H 1.115051 2.111183 2.889228 2.171273 1.771277 7 H 2.183042 2.945714 2.133997 1.113941 2.431869 8 H 2.178007 3.466107 2.158343 1.106978 2.562940 9 C 3.015541 2.163165 3.951953 3.520631 3.090042 10 C 3.266125 2.858385 3.488532 3.124315 3.403477 11 H 3.456302 3.943854 1.089396 2.188763 4.316716 12 H 2.198966 1.084183 3.927653 3.503523 2.497700 13 C 2.866146 2.524141 1.326368 2.495737 3.910906 14 C 2.565158 1.502545 2.485468 2.985766 3.501541 15 H 3.435681 2.161018 3.213802 3.772878 4.230621 16 H 3.144495 2.141394 3.203955 3.766368 4.091649 17 H 3.939383 3.493158 2.116907 3.493727 4.996134 18 O 3.314052 2.849026 4.876750 4.047901 2.897924 19 O 3.575914 3.652302 4.129447 3.333877 3.332286 20 C 3.602635 3.659756 4.950990 3.910960 2.998701 21 H 3.657891 3.288707 3.092269 3.130585 4.025896 22 H 3.625066 2.397898 4.463674 4.280090 3.831462 23 H 4.695552 4.664657 5.970075 4.970622 4.050669 24 H 3.261063 3.720370 4.906994 3.632277 2.416069 6 7 8 9 10 6 H 0.000000 7 H 3.083710 0.000000 8 H 2.427622 1.762594 0.000000 9 C 4.004384 3.176753 4.537680 0.000000 10 C 4.353488 2.439315 4.101099 1.397665 0.000000 11 H 3.735904 2.664709 2.428218 4.908336 4.239773 12 H 2.587498 3.866801 4.348880 2.369153 3.456451 13 C 3.189447 3.069920 3.336123 3.716373 3.552447 14 C 2.931379 3.491972 3.960919 2.883311 3.292357 15 H 3.960116 4.020184 4.827132 2.665270 3.115197 16 H 3.137892 4.447654 4.600897 3.792098 4.373540 17 H 4.155888 4.021564 4.231770 4.554139 4.342542 18 O 4.261306 3.628819 4.877483 1.409594 2.280305 19 O 4.681876 2.376483 4.049868 2.288538 1.388245 20 C 4.628822 3.187685 4.554612 2.302565 2.288426 21 H 4.675815 2.469840 4.096599 2.272420 1.065092 22 H 4.460320 4.097330 5.337121 1.073186 2.262086 23 H 5.709542 4.168114 5.584122 3.031967 2.991477 24 H 4.169224 3.031646 4.053150 2.983167 2.995983 11 12 13 14 15 11 H 0.000000 12 H 5.014783 0.000000 13 C 2.105186 3.499419 0.000000 14 C 3.480776 2.221288 1.499928 0.000000 15 H 4.125445 2.642491 2.135548 1.111655 0.000000 16 H 4.113903 2.496483 2.138760 1.114958 1.763861 17 H 2.465514 4.378500 1.089101 2.192855 2.513102 18 O 5.824513 2.713222 4.860503 3.995053 3.954438 19 O 4.753706 4.173768 4.554100 4.412979 4.419880 20 C 5.727613 3.821362 5.283282 4.787918 4.852168 21 H 3.664704 4.071391 3.152416 3.281230 3.049661 22 H 5.453056 2.323994 3.909006 2.800828 2.286841 23 H 6.705474 4.722213 6.270160 5.743027 5.673392 24 H 5.651085 3.889006 5.420945 5.005331 5.298563 16 17 18 19 20 16 H 0.000000 17 H 2.513014 0.000000 18 O 4.784775 5.797144 0.000000 19 O 5.470698 5.430593 2.337889 0.000000 20 C 5.707777 6.254739 1.453016 1.461799 0.000000 21 H 4.388930 3.768721 3.333204 2.070852 3.266820 22 H 3.523037 4.594211 2.068742 3.309033 3.246380 23 H 6.664080 7.196935 2.077936 2.083095 1.097576 24 H 5.850360 6.462925 2.079484 2.088774 1.097599 21 22 23 24 21 H 0.000000 22 H 2.904839 0.000000 23 H 3.924775 3.826037 0.000000 24 H 3.887411 3.946377 1.865315 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775489 0.284619 1.482313 2 6 0 0.679532 -1.025809 0.772032 3 6 0 2.234971 1.064939 -0.395842 4 6 0 1.150475 1.450729 0.559012 5 1 0 -0.159793 0.525974 2.018879 6 1 0 1.558504 0.176036 2.268719 7 1 0 0.259065 1.779372 -0.022577 8 1 0 1.442433 2.332892 1.160636 9 6 0 -1.096573 -1.059756 -0.462303 10 6 0 -1.004450 0.091547 -1.249375 11 1 0 2.804182 1.899981 -0.802645 12 1 0 0.237823 -1.842305 1.332103 13 6 0 2.502905 -0.183024 -0.756468 14 6 0 1.759534 -1.367919 -0.214983 15 1 0 1.342424 -1.948807 -1.066078 16 1 0 2.487307 -2.058628 0.271228 17 1 0 3.302362 -0.424762 -1.455446 18 8 0 -2.149194 -0.891896 0.460068 19 8 0 -1.876036 1.067518 -0.785648 20 6 0 -2.628416 0.472373 0.317341 21 1 0 -0.328513 0.424395 -2.002197 22 1 0 -0.906056 -2.094227 -0.675141 23 1 0 -3.686840 0.437598 0.028892 24 1 0 -2.391859 1.021305 1.237905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9632264 0.8467921 0.7829796 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 380.5044624415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001401 -0.001130 -0.002351 Ang= 0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0220 S= 0.6278 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.394128229668E-01 A.U. after 22 cycles NFock= 21 Conv=0.56D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0461 S= 0.6385 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0461, after 0.7542 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566428 -0.001519115 -0.000048212 2 6 0.000112914 0.000983889 -0.002401336 3 6 -0.002293275 0.012787451 0.009254893 4 6 -0.000141503 0.000012727 0.000231962 5 1 -0.001199935 -0.001550367 -0.000845749 6 1 -0.000408053 0.000197343 0.000717801 7 1 -0.000101166 -0.000091155 0.000623033 8 1 0.001113495 -0.000134863 -0.000166389 9 6 0.001023097 0.003917177 0.002110871 10 6 0.000676288 -0.004479445 0.000335303 11 1 -0.000168380 0.001286026 0.000576632 12 1 0.000611896 0.000143808 -0.000152457 13 6 0.004688551 -0.008376895 -0.008072290 14 6 -0.002447397 -0.003137912 -0.000546228 15 1 -0.000044203 -0.000527134 0.000109783 16 1 -0.000050977 -0.000021716 0.000541140 17 1 -0.000411601 0.000040331 -0.000365576 18 8 0.000352579 0.000850602 -0.000611165 19 8 0.000385468 -0.001605369 -0.000004607 20 6 0.000545121 -0.000104353 -0.000333163 21 1 -0.000931262 0.000200234 -0.000694339 22 1 -0.000919169 0.000179244 0.000076783 23 1 0.000159225 -0.000043434 -0.000027875 24 1 0.000014714 0.000992926 -0.000308815 ------------------------------------------------------------------- Cartesian Forces: Max 0.012787451 RMS 0.002626949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013069866 RMS 0.001194534 Search for a saddle point. Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.05739 -0.00371 0.00104 0.00140 0.00220 Eigenvalues --- 0.00475 0.00630 0.00832 0.00964 0.01197 Eigenvalues --- 0.01359 0.01483 0.01575 0.01759 0.01867 Eigenvalues --- 0.02001 0.02274 0.02411 0.02725 0.02894 Eigenvalues --- 0.03141 0.03201 0.03287 0.03343 0.03609 Eigenvalues --- 0.03836 0.04145 0.04203 0.04300 0.04575 Eigenvalues --- 0.04986 0.05355 0.05551 0.06251 0.06552 Eigenvalues --- 0.06900 0.07534 0.08387 0.09781 0.10230 Eigenvalues --- 0.11630 0.14131 0.17921 0.18645 0.21736 Eigenvalues --- 0.22121 0.22837 0.23931 0.24492 0.25115 Eigenvalues --- 0.25451 0.25928 0.26049 0.26320 0.26415 Eigenvalues --- 0.27296 0.27658 0.28323 0.29782 0.31157 Eigenvalues --- 0.31625 0.32995 0.34284 0.38511 0.44836 Eigenvalues --- 0.55258 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82649 -0.15672 -0.12842 0.11740 -0.10455 D79 R14 A57 A27 D6 1 -0.10352 -0.10321 -0.08772 0.08551 0.08551 RFO step: Lambda0=6.215978861D-05 Lambda=-3.74149825D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.03297540 RMS(Int)= 0.00120788 Iteration 2 RMS(Cart)= 0.00110876 RMS(Int)= 0.00029747 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00029747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82255 0.00114 0.00000 -0.00758 -0.00814 2.81441 R2 2.89869 0.00281 0.00000 0.00854 0.00827 2.90696 R3 2.08805 0.00054 0.00000 -0.00054 -0.00060 2.08745 R4 2.10714 0.00002 0.00000 0.00089 0.00089 2.10803 R5 4.08779 -0.00175 0.00000 0.02590 0.02579 4.11358 R6 2.04881 -0.00024 0.00000 0.00021 0.00021 2.04902 R7 2.83940 -0.00227 0.00000 -0.01142 -0.01164 2.82776 R8 2.82621 0.00101 0.00000 0.01059 0.01114 2.83734 R9 6.59237 0.00152 0.00000 0.16181 0.16159 6.75396 R10 2.05866 0.00125 0.00000 -0.00314 -0.00314 2.05552 R11 2.50647 0.01307 0.00000 0.02417 0.02459 2.53106 R12 2.10504 -0.00017 0.00000 0.00021 0.00030 2.10535 R13 2.09189 -0.00005 0.00000 -0.00136 -0.00136 2.09053 R14 4.56571 -0.00065 0.00000 0.03193 0.03180 4.59751 R15 5.72898 0.00001 0.00000 0.21570 0.21604 5.94502 R16 2.64120 -0.00290 0.00000 -0.01886 -0.01918 2.62203 R17 2.66375 -0.00081 0.00000 -0.00049 -0.00031 2.66343 R18 2.02803 -0.00050 0.00000 -0.00032 -0.00032 2.02770 R19 2.62340 -0.00042 0.00000 0.00179 0.00169 2.62509 R20 2.01273 -0.00002 0.00000 0.00121 0.00121 2.01395 R21 2.83445 0.00153 0.00000 0.00710 0.00733 2.84178 R22 2.05810 -0.00004 0.00000 -0.00066 -0.00066 2.05744 R23 2.10072 -0.00005 0.00000 0.00102 0.00102 2.10174 R24 2.10697 -0.00002 0.00000 0.00050 0.00050 2.10747 R25 2.74580 -0.00134 0.00000 0.00356 0.00387 2.74968 R26 2.76240 -0.00165 0.00000 -0.00697 -0.00719 2.75521 R27 2.07412 -0.00014 0.00000 0.00015 0.00015 2.07427 R28 2.07416 -0.00079 0.00000 -0.00053 -0.00030 2.07386 A1 1.97843 0.00058 0.00000 -0.00256 -0.00294 1.97550 A2 1.94785 -0.00042 0.00000 -0.00385 -0.00377 1.94408 A3 1.87031 0.00009 0.00000 0.00466 0.00495 1.87526 A4 1.91046 -0.00006 0.00000 0.01567 0.01583 1.92628 A5 1.90379 -0.00021 0.00000 -0.00955 -0.00958 1.89422 A6 1.84750 -0.00002 0.00000 -0.00523 -0.00532 1.84218 A7 1.91545 -0.00048 0.00000 -0.00597 -0.00616 1.90928 A8 2.02778 -0.00030 0.00000 -0.00363 -0.00349 2.02429 A9 2.05552 0.00163 0.00000 0.01153 0.01107 2.06659 A10 1.51921 0.00065 0.00000 0.00545 0.00538 1.52459 A11 1.78417 -0.00071 0.00000 -0.01038 -0.01002 1.77415 A12 2.04959 -0.00120 0.00000 -0.00232 -0.00201 2.04758 A13 1.10943 -0.00020 0.00000 -0.04447 -0.04460 1.06483 A14 2.00377 0.00109 0.00000 0.02167 0.02262 2.02639 A15 2.16854 -0.00314 0.00000 -0.03911 -0.03982 2.12872 A16 2.22396 0.00082 0.00000 0.04645 0.04584 2.26980 A17 1.42885 -0.00233 0.00000 -0.01861 -0.01898 1.40987 A18 2.11079 0.00205 0.00000 0.01740 0.01716 2.12795 A19 1.94493 0.00103 0.00000 0.01626 0.01631 1.96125 A20 1.92082 -0.00079 0.00000 -0.00573 -0.00607 1.91475 A21 1.92108 0.00020 0.00000 -0.00793 -0.00815 1.91294 A22 1.89974 -0.00023 0.00000 -0.01103 -0.01076 1.88898 A23 1.94047 -0.00064 0.00000 -0.00522 -0.00516 1.93530 A24 1.83351 0.00038 0.00000 0.01312 0.01343 1.84694 A25 2.30474 -0.00005 0.00000 0.03114 0.03134 2.33607 A26 1.99203 0.00061 0.00000 -0.03168 -0.03205 1.95998 A27 1.82791 0.00073 0.00000 -0.00856 -0.00883 1.81908 A28 1.81098 0.00008 0.00000 0.00147 0.00160 1.81258 A29 1.55333 -0.00040 0.00000 0.00599 0.00609 1.55942 A30 1.89612 0.00011 0.00000 0.00312 0.00303 1.89915 A31 2.30586 0.00012 0.00000 0.00334 0.00336 2.30922 A32 1.95749 -0.00046 0.00000 -0.00588 -0.00576 1.95173 A33 1.72467 0.00115 0.00000 0.00190 0.00178 1.72645 A34 1.88085 -0.00046 0.00000 0.00896 0.00868 1.88953 A35 1.04307 -0.00007 0.00000 -0.01007 -0.00976 1.03331 A36 1.92796 -0.00023 0.00000 0.00073 0.00091 1.92887 A37 2.34240 0.00071 0.00000 0.00825 0.00812 2.35051 A38 1.99857 -0.00035 0.00000 -0.00960 -0.00967 1.98890 A39 2.14719 -0.00032 0.00000 0.01495 0.01479 2.16198 A40 2.13131 0.00030 0.00000 -0.00869 -0.00861 2.12270 A41 2.00441 0.00003 0.00000 -0.00628 -0.00620 1.99821 A42 1.99710 0.00058 0.00000 0.00563 0.00478 2.00189 A43 1.93072 -0.00046 0.00000 -0.00140 -0.00114 1.92958 A44 1.90050 -0.00038 0.00000 -0.00067 -0.00045 1.90005 A45 1.89902 0.00012 0.00000 -0.00307 -0.00286 1.89615 A46 1.90002 -0.00008 0.00000 -0.00056 -0.00023 1.89979 A47 1.82872 0.00019 0.00000 -0.00043 -0.00054 1.82818 A48 1.86902 0.00036 0.00000 -0.00092 -0.00108 1.86794 A49 1.86394 0.00050 0.00000 0.00185 0.00183 1.86577 A50 1.86150 -0.00074 0.00000 -0.00387 -0.00394 1.85756 A51 1.89032 0.00003 0.00000 -0.00150 -0.00150 1.88882 A52 1.89242 0.00031 0.00000 0.00648 0.00662 1.89904 A53 1.88697 0.00004 0.00000 0.00318 0.00318 1.89015 A54 1.89473 0.00048 0.00000 -0.00234 -0.00243 1.89230 A55 2.03096 -0.00019 0.00000 -0.00223 -0.00221 2.02875 A56 0.89929 0.00030 0.00000 -0.02159 -0.02183 0.87746 A57 1.94731 -0.00037 0.00000 -0.02403 -0.02442 1.92289 A58 1.53559 0.00006 0.00000 -0.03088 -0.03073 1.50486 D1 -1.25938 0.00030 0.00000 -0.02964 -0.02987 -1.28925 D2 -2.94590 -0.00009 0.00000 -0.03141 -0.03152 -2.97742 D3 0.77073 0.00009 0.00000 -0.04017 -0.04047 0.73026 D4 0.90740 0.00034 0.00000 -0.01374 -0.01399 0.89341 D5 -0.77912 -0.00006 0.00000 -0.01551 -0.01564 -0.79475 D6 2.93751 0.00012 0.00000 -0.02428 -0.02459 2.91292 D7 2.92248 0.00014 0.00000 -0.01933 -0.01949 2.90299 D8 1.23596 -0.00025 0.00000 -0.02109 -0.02114 1.21483 D9 -1.33060 -0.00007 0.00000 -0.02986 -0.03008 -1.36068 D10 -0.74490 0.00016 0.00000 -0.02155 -0.02198 -0.76688 D11 1.36433 0.00001 0.00000 -0.02860 -0.02898 1.33535 D12 -2.90611 0.00012 0.00000 -0.02059 -0.02090 -2.92701 D13 -2.93189 0.00033 0.00000 -0.02681 -0.02723 -2.95912 D14 -0.82266 0.00019 0.00000 -0.03386 -0.03423 -0.85689 D15 1.19009 0.00030 0.00000 -0.02585 -0.02615 1.16394 D16 1.33734 0.00050 0.00000 -0.02388 -0.02416 1.31318 D17 -2.83662 0.00035 0.00000 -0.03093 -0.03115 -2.86778 D18 -0.82387 0.00047 0.00000 -0.02292 -0.02308 -0.84695 D19 -1.15350 -0.00044 0.00000 0.01609 0.01617 -1.13733 D20 1.05103 -0.00004 0.00000 0.02172 0.02153 1.07256 D21 3.10066 -0.00032 0.00000 0.01555 0.01528 3.11594 D22 0.92880 0.00012 0.00000 -0.01183 -0.01194 0.91686 D23 -1.05858 -0.00031 0.00000 -0.01257 -0.01253 -1.07111 D24 -3.02356 0.00027 0.00000 -0.00816 -0.00829 -3.03185 D25 2.96738 -0.00001 0.00000 -0.01440 -0.01443 2.95295 D26 0.98000 -0.00044 0.00000 -0.01514 -0.01502 0.96498 D27 -0.98499 0.00014 0.00000 -0.01073 -0.01078 -0.99577 D28 -1.26607 -0.00113 0.00000 -0.01616 -0.01589 -1.28196 D29 3.02974 -0.00156 0.00000 -0.01689 -0.01647 3.01326 D30 1.06475 -0.00099 0.00000 -0.01249 -0.01224 1.05251 D31 -0.38738 0.00003 0.00000 0.06853 0.06857 -0.31880 D32 -2.53957 -0.00020 0.00000 0.06951 0.06970 -2.46987 D33 1.74287 0.00004 0.00000 0.07118 0.07124 1.81410 D34 1.71260 -0.00019 0.00000 0.05980 0.05951 1.77211 D35 -0.43960 -0.00042 0.00000 0.06077 0.06064 -0.37896 D36 -2.44034 -0.00017 0.00000 0.06245 0.06217 -2.37817 D37 -2.94674 -0.00011 0.00000 0.06001 0.05991 -2.88682 D38 1.18425 -0.00033 0.00000 0.06098 0.06104 1.24530 D39 -0.81649 -0.00009 0.00000 0.06265 0.06258 -0.75392 D40 1.41521 -0.00122 0.00000 0.00085 0.00151 1.41672 D41 -0.70631 -0.00074 0.00000 0.00498 0.00598 -0.70033 D42 -2.71779 -0.00070 0.00000 -0.00147 -0.00106 -2.71884 D43 -2.75283 -0.00066 0.00000 0.03672 0.03678 -2.71605 D44 1.40883 -0.00017 0.00000 0.04085 0.04125 1.45008 D45 -0.60264 -0.00013 0.00000 0.03440 0.03421 -0.56844 D46 0.40256 -0.00051 0.00000 0.04014 0.03982 0.44238 D47 -1.71896 -0.00002 0.00000 0.04426 0.04429 -1.67467 D48 2.55275 0.00002 0.00000 0.03782 0.03725 2.59000 D49 -1.42721 0.00116 0.00000 -0.02219 -0.02278 -1.45000 D50 0.57835 0.00124 0.00000 -0.01772 -0.01820 0.56016 D51 2.47221 0.00106 0.00000 -0.03490 -0.03544 2.43677 D52 3.07403 0.00016 0.00000 -0.00442 -0.00420 3.06983 D53 -1.20359 0.00024 0.00000 0.00005 0.00038 -1.20321 D54 0.69026 0.00005 0.00000 -0.01713 -0.01686 0.67340 D55 0.92732 -0.00087 0.00000 -0.02696 -0.02672 0.90059 D56 2.93288 -0.00079 0.00000 -0.02249 -0.02214 2.91074 D57 -1.45645 -0.00098 0.00000 -0.03968 -0.03938 -1.49583 D58 -0.02656 0.00013 0.00000 -0.00395 -0.00356 -0.03011 D59 -3.14135 -0.00020 0.00000 -0.00292 -0.00249 3.13935 D60 -0.90113 0.00038 0.00000 0.04867 0.04808 -0.85305 D61 2.26727 0.00005 0.00000 0.04969 0.04914 2.31641 D62 3.12964 0.00030 0.00000 -0.00033 -0.00034 3.12930 D63 0.01485 -0.00003 0.00000 0.00070 0.00072 0.01557 D64 0.38550 -0.00008 0.00000 0.03607 0.03500 0.42050 D65 2.52165 0.00054 0.00000 0.04544 0.04440 2.56605 D66 -1.68193 -0.00012 0.00000 0.04094 0.04017 -1.64175 D67 -0.62713 -0.00010 0.00000 0.00657 0.00640 -0.62073 D68 0.57265 0.00058 0.00000 -0.03056 -0.03035 0.54230 D69 -0.02943 -0.00017 0.00000 -0.03388 -0.03355 -0.06298 D70 -2.12144 0.00053 0.00000 -0.04060 -0.04083 -2.16227 D71 0.14696 -0.00052 0.00000 0.00986 0.00956 0.15651 D72 -1.82168 -0.00046 0.00000 -0.00126 -0.00128 -1.82297 D73 1.12330 0.00027 0.00000 -0.00682 -0.00692 1.11638 D74 2.07348 -0.00005 0.00000 0.00887 0.00854 2.08203 D75 0.10484 0.00000 0.00000 -0.00225 -0.00230 0.10255 D76 3.04983 0.00074 0.00000 -0.00781 -0.00793 3.04190 D77 -1.63885 -0.00071 0.00000 0.00817 0.00800 -1.63085 D78 2.67569 -0.00066 0.00000 -0.00295 -0.00284 2.67285 D79 -0.66251 0.00008 0.00000 -0.00851 -0.00847 -0.67098 D80 1.83474 0.00076 0.00000 0.00399 0.00375 1.83849 D81 -0.10315 -0.00014 0.00000 0.01174 0.01177 -0.09138 D82 -2.79725 0.00021 0.00000 0.00966 0.00960 -2.78765 D83 -1.92798 -0.00095 0.00000 -0.01513 -0.01499 -1.94297 D84 -0.06156 0.00005 0.00000 -0.00824 -0.00824 -0.06980 D85 -3.04865 -0.00066 0.00000 -0.00583 -0.00580 -3.05445 D86 0.00192 -0.00006 0.00000 -0.05143 -0.05141 -0.04949 D87 2.17109 -0.00016 0.00000 -0.05161 -0.05170 2.11939 D88 -2.12859 0.00009 0.00000 -0.05401 -0.05395 -2.18253 D89 3.11850 0.00025 0.00000 -0.05245 -0.05247 3.06603 D90 -0.99552 0.00016 0.00000 -0.05263 -0.05276 -1.04828 D91 0.98799 0.00040 0.00000 -0.05504 -0.05501 0.93298 D92 0.06495 0.00012 0.00000 -0.01680 -0.01676 0.04819 D93 2.09229 -0.00020 0.00000 -0.01584 -0.01583 2.07646 D94 -1.97247 -0.00021 0.00000 -0.01529 -0.01517 -1.98765 D95 -0.00317 -0.00013 0.00000 0.01506 0.01501 0.01184 D96 -2.03274 0.00020 0.00000 0.01721 0.01721 -2.01553 D97 2.03272 0.00008 0.00000 0.01942 0.01945 2.05217 D98 0.75063 -0.00047 0.00000 0.02077 0.02052 0.77115 D99 1.56906 0.00005 0.00000 -0.01183 -0.01182 1.55724 D100 -1.26529 -0.00002 0.00000 0.02314 0.02296 -1.24233 D101 -0.44686 0.00051 0.00000 -0.00946 -0.00938 -0.45624 D102 2.88555 -0.00032 0.00000 0.02238 0.02225 2.90780 D103 -2.57920 0.00021 0.00000 -0.01022 -0.01009 -2.58929 Item Value Threshold Converged? Maximum Force 0.013070 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.183889 0.001800 NO RMS Displacement 0.033475 0.001200 NO Predicted change in Energy=-9.113091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813402 -0.445328 1.407196 2 6 0 0.946031 -1.103626 0.077862 3 6 0 1.917763 1.594607 0.408224 4 6 0 0.843463 1.090645 1.328157 5 1 0 -0.094684 -0.785374 1.936305 6 1 0 1.670366 -0.784831 2.035480 7 1 0 -0.137494 1.467033 0.957646 8 1 0 0.964187 1.512260 2.343772 9 6 0 -0.916830 -0.883845 -1.026657 10 6 0 -1.176541 0.478643 -0.989517 11 1 0 2.276244 2.603776 0.598569 12 1 0 0.772823 -2.173821 0.058342 13 6 0 2.393107 0.852654 -0.600483 14 6 0 1.940628 -0.551090 -0.894072 15 1 0 1.535332 -0.584798 -1.929243 16 1 0 2.832732 -1.219945 -0.916574 17 1 0 3.170829 1.224525 -1.265496 18 8 0 -1.865408 -1.549404 -0.224336 19 8 0 -2.189960 0.756497 -0.080952 20 6 0 -2.667122 -0.524317 0.426563 21 1 0 -0.686983 1.345394 -1.370127 22 1 0 -0.523567 -1.523529 -1.793149 23 1 0 -3.710575 -0.652878 0.111084 24 1 0 -2.478894 -0.561034 1.507118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489320 0.000000 3 C 2.525647 2.886843 0.000000 4 C 1.538299 2.527564 1.501457 0.000000 5 H 1.104630 2.153643 3.471208 2.183898 0.000000 6 H 1.115522 2.111530 2.893250 2.168291 1.767834 7 H 2.182527 2.925121 2.131249 1.114102 2.456205 8 H 2.175331 3.460858 2.159267 1.106259 2.562491 9 C 3.018218 2.176814 4.029457 3.541524 3.076486 10 C 3.249281 2.854502 3.574042 3.134737 3.365796 11 H 3.477186 3.973089 1.087733 2.207878 4.347089 12 H 2.192884 1.084297 3.954030 3.503449 2.491405 13 C 2.865484 2.526106 1.339378 2.485495 3.912484 14 C 2.564695 1.496388 2.510082 2.972771 3.494055 15 H 3.416498 2.155210 3.218665 3.727793 4.199957 16 H 3.174529 2.135902 3.242523 3.786137 4.110661 17 H 3.935626 3.489216 2.123316 3.487347 4.995477 18 O 3.325192 2.862557 4.959569 4.088774 2.896131 19 O 3.560779 3.649618 4.220795 3.361383 3.291940 20 C 3.616895 3.675876 5.050876 3.968020 2.994146 21 H 3.629238 3.280413 3.163755 3.112539 3.977874 22 H 3.632108 2.415930 4.530883 4.294790 3.825916 23 H 4.710558 4.678488 6.067757 5.025973 4.052611 24 H 3.295844 3.750638 5.018461 3.714584 2.432897 6 7 8 9 10 6 H 0.000000 7 H 3.082365 0.000000 8 H 2.422882 1.771184 0.000000 9 C 4.009997 3.173555 4.543054 0.000000 10 C 4.341872 2.418259 4.094130 1.387516 0.000000 11 H 3.730210 2.692072 2.441031 5.000059 4.354301 12 H 2.577587 3.859176 4.341314 2.386669 3.454503 13 C 3.186223 3.034661 3.338492 3.762012 3.610210 14 C 2.951263 3.438063 3.961627 2.879821 3.284236 15 H 3.972062 3.916948 4.794008 2.630054 3.060759 16 H 3.202350 4.422081 4.646102 3.766205 4.354859 17 H 4.145521 3.993266 4.240150 4.605565 4.419517 18 O 4.265330 3.671738 4.896486 1.409428 2.274425 19 O 4.664450 2.407522 4.049581 2.281653 1.389139 20 C 4.633604 3.262905 4.583639 2.303178 2.287584 21 H 4.657587 2.394841 4.067832 2.267225 1.065734 22 H 4.474083 4.081591 5.342616 1.073015 2.254083 23 H 5.716226 4.240000 5.614813 3.025361 2.985463 24 H 4.188748 3.145971 4.105283 2.994039 3.001705 11 12 13 14 15 11 H 0.000000 12 H 5.037614 0.000000 13 C 2.125515 3.495557 0.000000 14 C 3.506252 2.214524 1.503805 0.000000 15 H 4.135915 2.656483 2.137206 1.112195 0.000000 16 H 4.150444 2.470540 2.142160 1.115223 1.764131 17 H 2.485428 4.364829 1.088752 2.191839 2.527659 18 O 5.922783 2.725814 4.903704 3.991376 3.924564 19 O 4.880693 4.169442 4.613421 4.408254 4.369559 20 C 5.852472 3.832710 5.343855 4.793345 4.818101 21 H 3.773594 4.068959 3.212803 3.275305 2.996153 22 H 5.531176 2.351919 3.946604 2.797540 2.266892 23 H 6.832675 4.734649 6.326760 5.740801 5.629130 24 H 5.783842 3.908158 5.493350 5.029711 5.284236 16 17 18 19 20 16 H 0.000000 17 H 2.492286 0.000000 18 O 4.760280 5.843148 0.000000 19 O 5.461870 5.510013 2.333039 0.000000 20 C 5.704061 6.324807 1.455066 1.457992 0.000000 21 H 4.378935 3.861123 3.328870 2.065843 3.262647 22 H 3.482139 4.634520 2.064553 3.302575 3.243512 23 H 6.647746 7.264526 2.078679 2.082184 1.097656 24 H 5.875528 6.541787 2.085947 2.083588 1.097441 21 22 23 24 21 H 0.000000 22 H 2.904543 0.000000 23 H 3.915250 3.813287 0.000000 24 H 3.888953 3.954929 1.863970 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769739 0.310542 1.462745 2 6 0 0.670450 -1.010272 0.781816 3 6 0 2.315677 1.051004 -0.392164 4 6 0 1.189500 1.449261 0.517501 5 1 0 -0.171055 0.568257 1.981104 6 1 0 1.537606 0.215615 2.266336 7 1 0 0.322706 1.752763 -0.113196 8 1 0 1.458878 2.343523 1.110409 9 6 0 -1.120261 -1.053013 -0.455134 10 6 0 -1.019700 0.086656 -1.240145 11 1 0 2.929157 1.862239 -0.777786 12 1 0 0.227693 -1.811920 1.362355 13 6 0 2.539894 -0.226676 -0.725622 14 6 0 1.729856 -1.382739 -0.207175 15 1 0 1.284420 -1.921119 -1.072457 16 1 0 2.418538 -2.122835 0.263674 17 1 0 3.357020 -0.508966 -1.387437 18 8 0 -2.171693 -0.878380 0.467083 19 8 0 -1.886941 1.070821 -0.782958 20 6 0 -2.654073 0.485381 0.309978 21 1 0 -0.341295 0.422231 -1.990442 22 1 0 -0.938406 -2.090259 -0.661073 23 1 0 -3.708385 0.443809 0.007412 24 1 0 -2.434298 1.046271 1.227300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9839584 0.8333771 0.7687321 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 379.8339032091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.006361 0.001115 0.005089 Ang= 0.94 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0461 S= 0.6385 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.394326928948E-01 A.U. after 24 cycles NFock= 23 Conv=0.25D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0365 S= 0.6342 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0365, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001856264 0.002226281 0.000395866 2 6 0.000680840 -0.001567479 -0.000900839 3 6 -0.000516245 -0.004715405 -0.002179618 4 6 0.000667226 0.001508308 0.000058801 5 1 -0.001550947 0.000141749 -0.000754767 6 1 -0.000310644 -0.000238669 0.000504741 7 1 -0.000026979 0.000103421 0.001729810 8 1 0.000433296 0.000286829 -0.000095494 9 6 -0.000986365 -0.002336408 -0.000231428 10 6 0.000205204 0.002261559 0.000412562 11 1 -0.000660654 -0.000380344 0.000273583 12 1 -0.000275637 -0.000004559 -0.000676762 13 6 0.000411726 0.000788665 0.002623955 14 6 0.000260092 0.001561733 -0.000704270 15 1 0.000329113 -0.000185857 -0.000018955 16 1 0.000147174 0.000324021 0.000412282 17 1 -0.000507463 0.000187912 -0.000268496 18 8 -0.000421188 0.000534273 0.000674411 19 8 -0.000336114 0.000844433 0.000057042 20 6 0.000609318 -0.001500387 -0.000210752 21 1 -0.000726029 0.000152575 -0.001191582 22 1 0.000327044 -0.000226200 0.000507380 23 1 0.000066131 -0.000072562 -0.000044467 24 1 0.000324838 0.000306111 -0.000373003 ------------------------------------------------------------------- Cartesian Forces: Max 0.004715405 RMS 0.001057965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002473823 RMS 0.000469741 Search for a saddle point. Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.05762 -0.00220 0.00098 0.00164 0.00200 Eigenvalues --- 0.00488 0.00631 0.00832 0.00963 0.01197 Eigenvalues --- 0.01359 0.01482 0.01572 0.01757 0.01861 Eigenvalues --- 0.02022 0.02273 0.02401 0.02723 0.02891 Eigenvalues --- 0.03133 0.03204 0.03276 0.03330 0.03600 Eigenvalues --- 0.03827 0.04139 0.04192 0.04268 0.04564 Eigenvalues --- 0.04998 0.05369 0.05545 0.06255 0.06537 Eigenvalues --- 0.06966 0.07668 0.08404 0.09762 0.10216 Eigenvalues --- 0.11555 0.14130 0.17881 0.18538 0.21728 Eigenvalues --- 0.22070 0.22800 0.23907 0.24453 0.25113 Eigenvalues --- 0.25451 0.25940 0.26044 0.26314 0.26404 Eigenvalues --- 0.27291 0.27651 0.28295 0.29760 0.31050 Eigenvalues --- 0.31602 0.32939 0.34168 0.38414 0.44923 Eigenvalues --- 0.55609 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 R14 1 0.82621 0.17671 0.12852 -0.11547 0.10704 D77 D79 D6 A27 D3 1 0.10522 0.10286 -0.08882 -0.08600 -0.08554 RFO step: Lambda0=2.758425064D-06 Lambda=-2.21080795D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.02945402 RMS(Int)= 0.00230360 Iteration 2 RMS(Cart)= 0.00201480 RMS(Int)= 0.00030733 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00030732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81441 0.00136 0.00000 0.00328 0.00309 2.81750 R2 2.90696 -0.00106 0.00000 -0.00687 -0.00724 2.89973 R3 2.08745 0.00060 0.00000 0.00964 0.01007 2.09752 R4 2.10803 0.00012 0.00000 -0.00104 -0.00104 2.10700 R5 4.11358 0.00055 0.00000 -0.00851 -0.00830 4.10528 R6 2.04902 0.00006 0.00000 0.00037 0.00037 2.04939 R7 2.82776 0.00052 0.00000 0.00325 0.00323 2.83099 R8 2.83734 -0.00163 0.00000 -0.01164 -0.01138 2.82597 R9 6.75396 0.00037 0.00000 0.11533 0.11486 6.86882 R10 2.05552 -0.00052 0.00000 0.00103 0.00103 2.05655 R11 2.53106 -0.00247 0.00000 -0.00957 -0.00944 2.52162 R12 2.10535 -0.00030 0.00000 -0.01446 -0.01499 2.09036 R13 2.09053 0.00007 0.00000 -0.00037 -0.00037 2.09016 R14 4.59751 -0.00043 0.00000 0.07011 0.07084 4.66834 R15 5.94502 0.00007 0.00000 0.23473 0.23456 6.17959 R16 2.62203 0.00186 0.00000 0.00908 0.00904 2.63107 R17 2.66343 0.00002 0.00000 -0.00130 -0.00114 2.66229 R18 2.02770 -0.00011 0.00000 -0.00049 -0.00049 2.02722 R19 2.62509 -0.00001 0.00000 0.00183 0.00162 2.62672 R20 2.01395 0.00022 0.00000 0.00010 0.00010 2.01405 R21 2.84178 -0.00089 0.00000 -0.00400 -0.00387 2.83791 R22 2.05744 -0.00013 0.00000 0.00057 0.00057 2.05801 R23 2.10174 -0.00010 0.00000 0.00053 0.00053 2.10228 R24 2.10747 -0.00008 0.00000 -0.00132 -0.00132 2.10614 R25 2.74968 -0.00033 0.00000 -0.00341 -0.00331 2.74636 R26 2.75521 0.00082 0.00000 0.00855 0.00852 2.76373 R27 2.07427 -0.00004 0.00000 0.00113 0.00113 2.07540 R28 2.07386 -0.00005 0.00000 0.00131 0.00150 2.07536 A1 1.97550 0.00055 0.00000 0.01384 0.01372 1.98922 A2 1.94408 -0.00040 0.00000 -0.01772 -0.01854 1.92554 A3 1.87526 -0.00008 0.00000 0.00110 0.00125 1.87651 A4 1.92628 -0.00023 0.00000 -0.00826 -0.00733 1.91896 A5 1.89422 -0.00001 0.00000 0.00254 0.00216 1.89638 A6 1.84218 0.00017 0.00000 0.00908 0.00923 1.85141 A7 1.90928 -0.00026 0.00000 -0.00591 -0.00606 1.90322 A8 2.02429 0.00041 0.00000 -0.00045 -0.00038 2.02391 A9 2.06659 -0.00080 0.00000 0.00174 0.00152 2.06811 A10 1.52459 -0.00041 0.00000 -0.00262 -0.00271 1.52188 A11 1.77415 0.00089 0.00000 0.00866 0.00896 1.78311 A12 2.04758 0.00034 0.00000 -0.00179 -0.00166 2.04592 A13 1.06483 0.00053 0.00000 -0.00976 -0.00984 1.05499 A14 2.02639 -0.00099 0.00000 -0.01013 -0.00977 2.01662 A15 2.12872 0.00152 0.00000 0.01969 0.01946 2.14818 A16 2.26980 -0.00044 0.00000 0.02197 0.02207 2.29187 A17 1.40987 0.00080 0.00000 0.00748 0.00759 1.41746 A18 2.12795 -0.00052 0.00000 -0.00946 -0.00961 2.11834 A19 1.96125 -0.00107 0.00000 -0.01707 -0.01689 1.94436 A20 1.91475 0.00010 0.00000 -0.00839 -0.00850 1.90625 A21 1.91294 0.00044 0.00000 0.01132 0.01132 1.92425 A22 1.88898 0.00047 0.00000 0.01352 0.01358 1.90255 A23 1.93530 0.00037 0.00000 0.00836 0.00841 1.94372 A24 1.84694 -0.00025 0.00000 -0.00737 -0.00756 1.83938 A25 2.33607 0.00040 0.00000 0.06842 0.06852 2.40459 A26 1.95998 0.00015 0.00000 0.00237 0.00166 1.96164 A27 1.81908 0.00010 0.00000 0.00455 0.00457 1.82365 A28 1.81258 0.00022 0.00000 0.00683 0.00687 1.81945 A29 1.55942 -0.00037 0.00000 -0.01193 -0.01192 1.54749 A30 1.89915 -0.00021 0.00000 0.00009 -0.00003 1.89913 A31 2.30922 0.00010 0.00000 0.00055 0.00052 2.30974 A32 1.95173 0.00018 0.00000 0.00047 0.00058 1.95231 A33 1.72645 -0.00079 0.00000 -0.02284 -0.02280 1.70365 A34 1.88953 -0.00007 0.00000 0.01148 0.01111 1.90064 A35 1.03331 0.00108 0.00000 0.01394 0.01403 1.04735 A36 1.92887 0.00001 0.00000 -0.00127 -0.00120 1.92767 A37 2.35051 -0.00002 0.00000 -0.00303 -0.00299 2.34752 A38 1.98890 0.00006 0.00000 0.00405 0.00392 1.99282 A39 2.16198 0.00039 0.00000 -0.00496 -0.00517 2.15681 A40 2.12270 -0.00021 0.00000 0.00310 0.00318 2.12588 A41 1.99821 -0.00017 0.00000 0.00210 0.00219 2.00039 A42 2.00189 -0.00061 0.00000 -0.00314 -0.00348 1.99841 A43 1.92958 0.00029 0.00000 -0.00001 0.00003 1.92961 A44 1.90005 0.00023 0.00000 0.00256 0.00271 1.90276 A45 1.89615 0.00026 0.00000 -0.00261 -0.00248 1.89368 A46 1.89979 -0.00007 0.00000 0.00364 0.00372 1.90351 A47 1.82818 -0.00005 0.00000 -0.00010 -0.00014 1.82804 A48 1.86794 0.00002 0.00000 0.00275 0.00238 1.87032 A49 1.86577 -0.00042 0.00000 -0.00239 -0.00269 1.86308 A50 1.85756 0.00059 0.00000 0.00147 0.00136 1.85892 A51 1.88882 -0.00008 0.00000 -0.00034 -0.00019 1.88863 A52 1.89904 -0.00017 0.00000 0.00152 0.00143 1.90046 A53 1.89015 -0.00016 0.00000 -0.00220 -0.00233 1.88782 A54 1.89230 -0.00018 0.00000 0.00616 0.00628 1.89858 A55 2.02875 0.00005 0.00000 -0.00604 -0.00601 2.02274 A56 0.87746 -0.00029 0.00000 -0.04815 -0.04726 0.83021 A57 1.92289 0.00012 0.00000 -0.05893 -0.05886 1.86403 A58 1.50486 0.00053 0.00000 -0.02227 -0.02300 1.48186 D1 -1.28925 -0.00021 0.00000 -0.03450 -0.03485 -1.32410 D2 -2.97742 0.00025 0.00000 -0.02806 -0.02828 -3.00569 D3 0.73026 0.00023 0.00000 -0.02657 -0.02679 0.70347 D4 0.89341 -0.00042 0.00000 -0.04892 -0.04884 0.84457 D5 -0.79475 0.00005 0.00000 -0.04247 -0.04227 -0.83702 D6 2.91292 0.00002 0.00000 -0.04099 -0.04078 2.87214 D7 2.90299 -0.00048 0.00000 -0.04681 -0.04690 2.85609 D8 1.21483 -0.00001 0.00000 -0.04037 -0.04032 1.17450 D9 -1.36068 -0.00004 0.00000 -0.03888 -0.03884 -1.39952 D10 -0.76688 0.00017 0.00000 0.00633 0.00630 -0.76059 D11 1.33535 0.00013 0.00000 0.00644 0.00672 1.34207 D12 -2.92701 0.00013 0.00000 -0.00075 -0.00084 -2.92785 D13 -2.95912 0.00047 0.00000 0.02586 0.02633 -2.93279 D14 -0.85689 0.00043 0.00000 0.02597 0.02675 -0.83014 D15 1.16394 0.00043 0.00000 0.01878 0.01919 1.18313 D16 1.31318 0.00040 0.00000 0.01805 0.01806 1.33124 D17 -2.86778 0.00036 0.00000 0.01816 0.01848 -2.84929 D18 -0.84695 0.00036 0.00000 0.01097 0.01092 -0.83603 D19 -1.13733 -0.00010 0.00000 0.03265 0.03299 -1.10433 D20 1.07256 0.00014 0.00000 0.03115 0.03166 1.10422 D21 3.11594 0.00011 0.00000 0.03507 0.03565 -3.13160 D22 0.91686 0.00002 0.00000 0.00077 0.00074 0.91760 D23 -1.07111 0.00013 0.00000 -0.00371 -0.00369 -1.07480 D24 -3.03185 0.00002 0.00000 -0.00168 -0.00173 -3.03358 D25 2.95295 0.00027 0.00000 -0.00142 -0.00139 2.95155 D26 0.96498 0.00038 0.00000 -0.00590 -0.00583 0.95915 D27 -0.99577 0.00027 0.00000 -0.00387 -0.00386 -0.99963 D28 -1.28196 0.00058 0.00000 -0.00332 -0.00317 -1.28513 D29 3.01326 0.00068 0.00000 -0.00780 -0.00761 3.00565 D30 1.05251 0.00058 0.00000 -0.00577 -0.00564 1.04687 D31 -0.31880 0.00011 0.00000 0.04891 0.04894 -0.26986 D32 -2.46987 0.00000 0.00000 0.05474 0.05481 -2.41506 D33 1.81410 -0.00023 0.00000 0.05341 0.05342 1.86752 D34 1.77211 -0.00001 0.00000 0.04882 0.04880 1.82091 D35 -0.37896 -0.00011 0.00000 0.05466 0.05466 -0.32429 D36 -2.37817 -0.00034 0.00000 0.05332 0.05328 -2.32489 D37 -2.88682 0.00007 0.00000 0.04996 0.05002 -2.83681 D38 1.24530 -0.00004 0.00000 0.05580 0.05588 1.30118 D39 -0.75392 -0.00027 0.00000 0.05446 0.05449 -0.69942 D40 1.41672 -0.00007 0.00000 -0.02030 -0.02055 1.39617 D41 -0.70033 0.00017 0.00000 -0.00815 -0.00833 -0.70865 D42 -2.71884 0.00000 0.00000 -0.01173 -0.01193 -2.73077 D43 -2.71605 -0.00013 0.00000 0.00657 0.00655 -2.70951 D44 1.45008 0.00011 0.00000 0.01873 0.01877 1.46886 D45 -0.56844 -0.00006 0.00000 0.01514 0.01517 -0.55327 D46 0.44238 -0.00030 0.00000 0.00023 0.00039 0.44277 D47 -1.67467 -0.00006 0.00000 0.01238 0.01262 -1.66205 D48 2.59000 -0.00023 0.00000 0.00880 0.00901 2.59901 D49 -1.45000 -0.00047 0.00000 -0.02429 -0.02447 -1.47447 D50 0.56016 -0.00083 0.00000 -0.03194 -0.03227 0.52789 D51 2.43677 -0.00055 0.00000 -0.03096 -0.03099 2.40578 D52 3.06983 0.00031 0.00000 0.00566 0.00580 3.07563 D53 -1.20321 -0.00004 0.00000 -0.00199 -0.00199 -1.20520 D54 0.67340 0.00023 0.00000 -0.00100 -0.00071 0.67269 D55 0.90059 0.00046 0.00000 0.00346 0.00322 0.90381 D56 2.91074 0.00011 0.00000 -0.00419 -0.00458 2.90617 D57 -1.49583 0.00038 0.00000 -0.00320 -0.00330 -1.49913 D58 -0.03011 0.00029 0.00000 0.01580 0.01576 -0.01436 D59 3.13935 0.00006 0.00000 0.00441 0.00432 -3.13952 D60 -0.85305 -0.00005 0.00000 0.03796 0.03817 -0.81488 D61 2.31641 -0.00029 0.00000 0.02657 0.02673 2.34314 D62 3.12930 0.00011 0.00000 0.00907 0.00923 3.13853 D63 0.01557 -0.00012 0.00000 -0.00232 -0.00220 0.01337 D64 0.42050 -0.00014 0.00000 -0.00277 -0.00278 0.41773 D65 2.56605 -0.00110 0.00000 -0.02038 -0.02027 2.54579 D66 -1.64175 -0.00057 0.00000 -0.00771 -0.00760 -1.64935 D67 -0.62073 -0.00021 0.00000 -0.02844 -0.02994 -0.65067 D68 0.54230 0.00024 0.00000 -0.03583 -0.03557 0.50673 D69 -0.06298 0.00025 0.00000 -0.00376 -0.00457 -0.06755 D70 -2.16227 0.00044 0.00000 0.03037 0.02930 -2.13297 D71 0.15651 -0.00063 0.00000 -0.00671 -0.00684 0.14967 D72 -1.82297 -0.00018 0.00000 -0.00826 -0.00812 -1.83109 D73 1.11638 0.00014 0.00000 -0.00944 -0.00945 1.10694 D74 2.08203 -0.00042 0.00000 0.00311 0.00301 2.08504 D75 0.10255 0.00003 0.00000 0.00156 0.00173 0.10427 D76 3.04190 0.00035 0.00000 0.00039 0.00041 3.04230 D77 -1.63085 -0.00025 0.00000 0.00558 0.00544 -1.62541 D78 2.67285 0.00020 0.00000 0.00403 0.00415 2.67701 D79 -0.67098 0.00052 0.00000 0.00286 0.00283 -0.66815 D80 1.83849 0.00018 0.00000 0.03013 0.03004 1.86853 D81 -0.09138 0.00004 0.00000 0.02185 0.02174 -0.06964 D82 -2.78765 -0.00009 0.00000 0.01987 0.01982 -2.76783 D83 -1.94297 0.00088 0.00000 -0.00272 -0.00257 -1.94554 D84 -0.06980 -0.00006 0.00000 -0.02420 -0.02419 -0.09400 D85 -3.05445 -0.00030 0.00000 -0.02253 -0.02242 -3.07687 D86 -0.04949 -0.00008 0.00000 -0.04118 -0.04111 -0.09060 D87 2.11939 0.00006 0.00000 -0.04550 -0.04550 2.07388 D88 -2.18253 0.00009 0.00000 -0.04509 -0.04504 -2.22758 D89 3.06603 0.00014 0.00000 -0.03049 -0.03040 3.03563 D90 -1.04828 0.00028 0.00000 -0.03482 -0.03479 -1.08307 D91 0.93298 0.00031 0.00000 -0.03441 -0.03433 0.89866 D92 0.04819 -0.00005 0.00000 -0.03576 -0.03569 0.01250 D93 2.07646 0.00003 0.00000 -0.03773 -0.03779 2.03866 D94 -1.98765 -0.00007 0.00000 -0.04450 -0.04449 -2.03213 D95 0.01184 0.00009 0.00000 0.03680 0.03676 0.04860 D96 -2.01553 -0.00004 0.00000 0.03752 0.03743 -1.97810 D97 2.05217 0.00012 0.00000 0.04242 0.04231 2.09448 D98 0.77115 0.00013 0.00000 0.02510 0.02404 0.79519 D99 1.55724 0.00004 0.00000 -0.01669 -0.01622 1.54102 D100 -1.24233 -0.00039 0.00000 0.01926 0.01828 -1.22405 D101 -0.45624 -0.00048 0.00000 -0.02253 -0.02198 -0.47822 D102 2.90780 -0.00007 0.00000 0.02154 0.02063 2.92844 D103 -2.58929 -0.00016 0.00000 -0.02025 -0.01963 -2.60892 Item Value Threshold Converged? Maximum Force 0.002474 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.139772 0.001800 NO RMS Displacement 0.030672 0.001200 NO Predicted change in Energy=-4.976079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816510 -0.417354 1.398814 2 6 0 0.949975 -1.086791 0.073297 3 6 0 1.958707 1.582406 0.417940 4 6 0 0.871408 1.114673 1.331909 5 1 0 -0.118408 -0.741173 1.901887 6 1 0 1.653542 -0.776468 2.041918 7 1 0 -0.098631 1.498077 0.963617 8 1 0 0.988163 1.538282 2.346947 9 6 0 -0.924050 -0.896491 -1.008936 10 6 0 -1.204560 0.467006 -0.982622 11 1 0 2.343519 2.580397 0.618644 12 1 0 0.785035 -2.158624 0.064002 13 6 0 2.430425 0.845644 -0.589652 14 6 0 1.938826 -0.537050 -0.908666 15 1 0 1.508468 -0.530743 -1.934510 16 1 0 2.811036 -1.228053 -0.971326 17 1 0 3.224626 1.206369 -1.241696 18 8 0 -1.861341 -1.568821 -0.200086 19 8 0 -2.219912 0.736402 -0.072358 20 6 0 -2.697116 -0.555012 0.421034 21 1 0 -0.726055 1.335817 -1.372632 22 1 0 -0.520859 -1.536639 -1.769499 23 1 0 -3.727603 -0.696608 0.068596 24 1 0 -2.552859 -0.593036 1.509089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490957 0.000000 3 C 2.503152 2.874184 0.000000 4 C 1.534470 2.537069 1.495437 0.000000 5 H 1.109961 2.145842 3.451887 2.179168 0.000000 6 H 1.114974 2.113475 2.880055 2.166163 1.777825 7 H 2.166970 2.928103 2.130144 1.106170 2.427959 8 H 2.180123 3.473032 2.159854 1.106065 2.572643 9 C 3.009383 2.172421 4.060936 3.570435 3.024248 10 C 3.246238 2.858544 3.634825 3.175873 3.310561 11 H 3.453539 3.960762 1.088277 2.196407 4.329044 12 H 2.194250 1.084490 3.936761 3.511342 2.490622 13 C 2.855500 2.523001 1.334383 2.489037 3.901577 14 C 2.568732 1.498096 2.500474 2.981232 3.488995 15 H 3.406276 2.156941 3.194079 3.712511 4.172403 16 H 3.202020 2.138864 3.248878 3.815156 4.132076 17 H 3.925276 3.487381 2.120931 3.488479 4.985069 18 O 3.324643 2.865413 4.990487 4.125054 2.853263 19 O 3.565861 3.659704 4.291500 3.416330 3.239936 20 C 3.649737 3.702024 5.123013 4.043749 2.979483 21 H 3.624090 3.281587 3.236495 3.148861 3.924996 22 H 3.616568 2.400336 4.545501 4.311217 3.778070 23 H 4.743040 4.693826 6.135965 5.101725 4.048361 24 H 3.375748 3.817740 5.126146 3.830569 2.470381 6 7 8 9 10 6 H 0.000000 7 H 3.066985 0.000000 8 H 2.427723 1.759642 0.000000 9 C 3.995760 3.210333 4.565811 0.000000 10 C 4.343135 2.464556 4.128159 1.392301 0.000000 11 H 3.710838 2.693421 2.431054 5.041307 4.429372 12 H 2.564530 3.868028 4.349738 2.380157 3.456566 13 C 3.187469 3.038821 3.344171 3.803069 3.675719 14 C 2.973996 3.434882 3.976151 2.887094 3.300678 15 H 3.986654 3.885617 4.783562 2.628232 3.043372 16 H 3.259350 4.431924 4.688967 3.749962 4.358711 17 H 4.145126 3.999066 4.241496 4.657007 4.497941 18 O 4.243679 3.723872 4.925560 1.408823 2.277788 19 O 4.665038 2.480570 4.097291 2.285340 1.389998 20 C 4.648068 3.355846 4.655353 2.303299 2.289649 21 H 4.667266 2.424468 4.100585 2.270391 1.065789 22 H 4.453401 4.105813 5.355130 1.072757 2.258587 23 H 5.732111 4.334414 5.694213 3.010139 2.970657 24 H 4.243979 3.270096 4.217032 3.014225 3.024933 11 12 13 14 15 11 H 0.000000 12 H 5.019444 0.000000 13 C 2.115868 3.487147 0.000000 14 C 3.494985 2.215134 1.501759 0.000000 15 H 4.110365 2.677200 2.133797 1.112477 0.000000 16 H 4.153416 2.458159 2.142606 1.114523 1.763703 17 H 2.474907 4.356562 1.089055 2.191734 2.538258 18 O 5.963822 2.724136 4.939702 4.000989 3.929561 19 O 4.970181 4.174863 4.680295 4.429017 4.355925 20 C 5.939515 3.850249 5.410638 4.822902 4.820385 21 H 3.864769 4.069205 3.288873 3.290058 2.965273 22 H 5.554986 2.335370 3.972076 2.791105 2.270952 23 H 6.920970 4.743566 6.382252 5.752297 5.608599 24 H 5.902379 3.959909 5.595322 5.101363 5.325094 16 17 18 19 20 16 H 0.000000 17 H 2.484063 0.000000 18 O 4.747846 5.886739 0.000000 19 O 5.475186 5.588490 2.336438 0.000000 20 C 5.721135 6.397981 1.453313 1.462502 0.000000 21 H 4.386967 3.954969 3.331765 2.069208 3.267653 22 H 3.440034 4.672401 2.064215 3.306627 3.240080 23 H 6.642113 7.326096 2.077469 2.084831 1.098255 24 H 5.943658 6.647105 2.086057 2.092662 1.098235 21 22 23 24 21 H 0.000000 22 H 2.906993 0.000000 23 H 3.900921 3.790442 0.000000 24 H 3.919438 3.970963 1.861658 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776228 0.345994 1.432786 2 6 0 0.672324 -0.991220 0.781621 3 6 0 2.357405 1.023456 -0.385646 4 6 0 1.226521 1.466936 0.486570 5 1 0 -0.188003 0.618178 1.910475 6 1 0 1.517535 0.259198 2.261096 7 1 0 0.375267 1.767951 -0.152468 8 1 0 1.493967 2.371352 1.064396 9 6 0 -1.132161 -1.053191 -0.426439 10 6 0 -1.045270 0.073078 -1.240362 11 1 0 2.997952 1.817912 -0.763651 12 1 0 0.232835 -1.779329 1.383163 13 6 0 2.575922 -0.254503 -0.701316 14 6 0 1.726742 -1.389445 -0.205250 15 1 0 1.268745 -1.897350 -1.082677 16 1 0 2.384535 -2.161005 0.257528 17 1 0 3.407620 -0.554516 -1.337170 18 8 0 -2.176424 -0.864554 0.500227 19 8 0 -1.914349 1.062254 -0.795022 20 6 0 -2.690436 0.479887 0.299257 21 1 0 -0.373840 0.393186 -2.003658 22 1 0 -0.943728 -2.093265 -0.609598 23 1 0 -3.736454 0.402311 -0.026306 24 1 0 -2.513901 1.067828 1.209906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0036450 0.8195610 0.7553054 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 379.1282061970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008252 -0.000164 0.001532 Ang= 0.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0365 S= 0.6342 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.394375870051E-01 A.U. after 22 cycles NFock= 21 Conv=0.48D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0423 S= 0.6368 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0423, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001692204 -0.002778513 0.002437505 2 6 0.001043610 -0.000111916 -0.001205588 3 6 0.001204116 0.004015858 0.001143839 4 6 0.000681517 -0.001440504 0.000163854 5 1 0.000598248 0.000372154 -0.000554532 6 1 -0.000588203 -0.000417179 0.000561151 7 1 -0.003334681 0.002290601 -0.000542938 8 1 0.001142781 -0.000237253 0.000173025 9 6 -0.000407815 0.001355381 0.000153463 10 6 0.000161206 -0.000923353 0.001790140 11 1 -0.000199369 0.000581504 0.000380786 12 1 -0.000053008 0.000061612 -0.000344516 13 6 0.001597239 -0.002383983 -0.001969650 14 6 -0.000684282 -0.000160743 -0.000663552 15 1 0.000224596 -0.000333926 -0.000002691 16 1 0.000170333 0.000173893 0.000503516 17 1 -0.000429156 0.000142288 -0.000165017 18 8 -0.000190817 0.000498511 0.000422239 19 8 0.000146254 -0.002091068 -0.000120781 20 6 0.000589196 0.000541288 -0.000200901 21 1 -0.000923513 -0.000085898 -0.000737281 22 1 -0.000108158 -0.000089332 0.000031021 23 1 0.000147488 0.000092831 -0.000048663 24 1 0.000904621 0.000927747 -0.001204431 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015858 RMS 0.001123468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003240535 RMS 0.000533301 Search for a saddle point. Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05759 -0.00185 0.00095 0.00173 0.00213 Eigenvalues --- 0.00492 0.00629 0.00831 0.00983 0.01197 Eigenvalues --- 0.01384 0.01498 0.01569 0.01750 0.01887 Eigenvalues --- 0.02034 0.02282 0.02393 0.02720 0.02888 Eigenvalues --- 0.03131 0.03200 0.03266 0.03324 0.03596 Eigenvalues --- 0.03825 0.04144 0.04186 0.04276 0.04558 Eigenvalues --- 0.05005 0.05371 0.05545 0.06251 0.06514 Eigenvalues --- 0.06970 0.07753 0.08498 0.09735 0.10227 Eigenvalues --- 0.11526 0.14119 0.18037 0.18417 0.21719 Eigenvalues --- 0.22039 0.22784 0.23889 0.24423 0.25113 Eigenvalues --- 0.25452 0.25936 0.26037 0.26313 0.26399 Eigenvalues --- 0.27283 0.27634 0.28287 0.29745 0.31025 Eigenvalues --- 0.31616 0.32891 0.34067 0.38358 0.44928 Eigenvalues --- 0.55738 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82554 -0.17250 -0.12879 0.11660 -0.10492 R14 D79 D6 A27 A57 1 -0.10456 -0.10280 0.08790 0.08592 -0.08430 RFO step: Lambda0=1.100560545D-06 Lambda=-1.95636598D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.02685939 RMS(Int)= 0.00189255 Iteration 2 RMS(Cart)= 0.00157814 RMS(Int)= 0.00027225 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00027224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81750 0.00121 0.00000 -0.00438 -0.00433 2.81317 R2 2.89973 0.00205 0.00000 0.01305 0.01352 2.91325 R3 2.09752 -0.00121 0.00000 -0.01121 -0.01057 2.08695 R4 2.10700 0.00002 0.00000 -0.00036 -0.00036 2.10663 R5 4.10528 -0.00035 0.00000 0.00180 0.00155 4.10683 R6 2.04939 -0.00005 0.00000 0.00075 0.00075 2.05014 R7 2.83099 0.00032 0.00000 0.00128 0.00123 2.83222 R8 2.82597 0.00146 0.00000 0.00651 0.00695 2.83292 R9 6.86882 0.00111 0.00000 0.08129 0.08093 6.94976 R10 2.05655 0.00053 0.00000 -0.00037 -0.00037 2.05618 R11 2.52162 0.00324 0.00000 0.00038 0.00030 2.52192 R12 2.09036 0.00312 0.00000 0.01736 0.01792 2.10827 R13 2.09016 0.00019 0.00000 0.00181 0.00181 2.09197 R14 4.66834 -0.00018 0.00000 -0.10233 -0.10209 4.56625 R15 6.17959 -0.00079 0.00000 0.22867 0.22880 6.40838 R16 2.63107 -0.00106 0.00000 -0.00702 -0.00698 2.62409 R17 2.66229 -0.00016 0.00000 0.00501 0.00482 2.66711 R18 2.02722 -0.00001 0.00000 -0.00002 -0.00002 2.02719 R19 2.62672 -0.00085 0.00000 0.00044 0.00003 2.62675 R20 2.01405 -0.00021 0.00000 0.00025 0.00025 2.01430 R21 2.83791 0.00047 0.00000 0.00039 0.00029 2.83821 R22 2.05801 -0.00017 0.00000 -0.00061 -0.00061 2.05741 R23 2.10228 -0.00009 0.00000 0.00055 0.00055 2.10283 R24 2.10614 0.00000 0.00000 0.00023 0.00023 2.10637 R25 2.74636 -0.00073 0.00000 0.00660 0.00642 2.75279 R26 2.76373 -0.00169 0.00000 -0.00592 -0.00626 2.75747 R27 2.07540 -0.00013 0.00000 0.00016 0.00016 2.07556 R28 2.07536 -0.00102 0.00000 0.00077 0.00068 2.07605 A1 1.98922 -0.00076 0.00000 -0.00668 -0.00755 1.98167 A2 1.92554 0.00047 0.00000 -0.00372 -0.00345 1.92209 A3 1.87651 0.00018 0.00000 0.00759 0.00766 1.88417 A4 1.91896 0.00013 0.00000 0.01473 0.01525 1.93421 A5 1.89638 0.00028 0.00000 0.00102 0.00141 1.89779 A6 1.85141 -0.00027 0.00000 -0.01371 -0.01403 1.83738 A7 1.90322 -0.00051 0.00000 -0.02419 -0.02445 1.87878 A8 2.02391 -0.00023 0.00000 -0.00382 -0.00375 2.02016 A9 2.06811 0.00066 0.00000 0.01502 0.01501 2.08312 A10 1.52188 0.00014 0.00000 0.00238 0.00244 1.52432 A11 1.78311 -0.00004 0.00000 0.00956 0.00981 1.79292 A12 2.04592 -0.00025 0.00000 -0.00559 -0.00571 2.04021 A13 1.05499 -0.00042 0.00000 -0.02561 -0.02554 1.02945 A14 2.01662 0.00021 0.00000 0.00444 0.00482 2.02145 A15 2.14818 -0.00084 0.00000 -0.00793 -0.00811 2.14007 A16 2.29187 0.00015 0.00000 0.01830 0.01820 2.31007 A17 1.41746 -0.00031 0.00000 0.00290 0.00277 1.42023 A18 2.11834 0.00063 0.00000 0.00347 0.00326 2.12160 A19 1.94436 0.00077 0.00000 0.02017 0.02027 1.96463 A20 1.90625 0.00026 0.00000 0.02863 0.02910 1.93535 A21 1.92425 -0.00037 0.00000 -0.02028 -0.02026 1.90399 A22 1.90255 -0.00058 0.00000 -0.03040 -0.03088 1.87168 A23 1.94372 -0.00038 0.00000 -0.00718 -0.00713 1.93658 A24 1.83938 0.00027 0.00000 0.00893 0.00873 1.84811 A25 2.40459 -0.00013 0.00000 0.07644 0.07684 2.48143 A26 1.96164 -0.00096 0.00000 -0.07993 -0.07947 1.88216 A27 1.82365 0.00043 0.00000 -0.00654 -0.00682 1.81683 A28 1.81945 -0.00008 0.00000 -0.00246 -0.00259 1.81685 A29 1.54749 -0.00021 0.00000 0.00157 0.00178 1.54928 A30 1.89913 -0.00010 0.00000 -0.00153 -0.00152 1.89761 A31 2.30974 0.00002 0.00000 0.00323 0.00328 2.31302 A32 1.95231 -0.00001 0.00000 0.00241 0.00241 1.95471 A33 1.70365 0.00025 0.00000 -0.00180 -0.00177 1.70188 A34 1.90064 0.00029 0.00000 0.00406 0.00352 1.90416 A35 1.04735 0.00008 0.00000 0.00120 0.00145 1.04880 A36 1.92767 -0.00014 0.00000 0.00299 0.00303 1.93070 A37 2.34752 0.00020 0.00000 0.00166 0.00175 2.34927 A38 1.99282 0.00005 0.00000 -0.00405 -0.00423 1.98859 A39 2.15681 -0.00020 0.00000 -0.00226 -0.00233 2.15448 A40 2.12588 0.00008 0.00000 0.00086 0.00089 2.12677 A41 2.00039 0.00013 0.00000 0.00141 0.00145 2.00184 A42 1.99841 0.00053 0.00000 0.00826 0.00816 2.00657 A43 1.92961 -0.00015 0.00000 -0.00338 -0.00341 1.92620 A44 1.90276 -0.00019 0.00000 -0.00148 -0.00139 1.90137 A45 1.89368 -0.00022 0.00000 -0.00286 -0.00267 1.89101 A46 1.90351 -0.00012 0.00000 -0.00180 -0.00192 1.90158 A47 1.82804 0.00013 0.00000 0.00060 0.00058 1.82862 A48 1.87032 -0.00014 0.00000 -0.00113 -0.00151 1.86882 A49 1.86308 0.00044 0.00000 0.00070 0.00047 1.86354 A50 1.85892 -0.00005 0.00000 -0.00141 -0.00118 1.85774 A51 1.88863 -0.00009 0.00000 0.00178 0.00185 1.89048 A52 1.90046 0.00015 0.00000 -0.00489 -0.00517 1.89529 A53 1.88782 0.00003 0.00000 0.00127 0.00117 1.88899 A54 1.89858 -0.00007 0.00000 -0.00224 -0.00241 1.89617 A55 2.02274 0.00002 0.00000 0.00505 0.00528 2.02802 A56 0.83021 0.00085 0.00000 -0.01368 -0.01498 0.81523 A57 1.86403 0.00016 0.00000 -0.02826 -0.02858 1.83545 A58 1.48186 -0.00009 0.00000 -0.02027 -0.01932 1.46254 D1 -1.32410 -0.00030 0.00000 -0.05789 -0.05765 -1.38176 D2 -3.00569 -0.00010 0.00000 -0.04639 -0.04631 -3.05200 D3 0.70347 -0.00031 0.00000 -0.05430 -0.05422 0.64925 D4 0.84457 -0.00033 0.00000 -0.04630 -0.04582 0.79875 D5 -0.83702 -0.00013 0.00000 -0.03480 -0.03448 -0.87150 D6 2.87214 -0.00034 0.00000 -0.04271 -0.04238 2.82976 D7 2.85609 -0.00031 0.00000 -0.06031 -0.06004 2.79605 D8 1.17450 -0.00011 0.00000 -0.04881 -0.04869 1.12581 D9 -1.39952 -0.00032 0.00000 -0.05672 -0.05660 -1.45612 D10 -0.76059 0.00028 0.00000 0.03104 0.03106 -0.72953 D11 1.34207 0.00021 0.00000 0.02482 0.02520 1.36727 D12 -2.92785 0.00048 0.00000 0.04062 0.04073 -2.88712 D13 -2.93279 0.00012 0.00000 0.02934 0.02928 -2.90351 D14 -0.83014 0.00006 0.00000 0.02312 0.02343 -0.80671 D15 1.18313 0.00033 0.00000 0.03892 0.03896 1.22208 D16 1.33124 0.00022 0.00000 0.03709 0.03691 1.36815 D17 -2.84929 0.00015 0.00000 0.03087 0.03105 -2.81824 D18 -0.83603 0.00042 0.00000 0.04667 0.04658 -0.78945 D19 -1.10433 0.00035 0.00000 0.00911 0.00917 -1.09516 D20 1.10422 -0.00019 0.00000 0.00854 0.00805 1.11227 D21 -3.13160 0.00006 0.00000 0.00964 0.00957 -3.12203 D22 0.91760 0.00030 0.00000 -0.00238 -0.00261 0.91499 D23 -1.07480 0.00028 0.00000 0.00287 0.00274 -1.07206 D24 -3.03358 0.00034 0.00000 0.00015 -0.00001 -3.03359 D25 2.95155 0.00005 0.00000 -0.00843 -0.00845 2.94310 D26 0.95915 0.00002 0.00000 -0.00319 -0.00310 0.95605 D27 -0.99963 0.00009 0.00000 -0.00590 -0.00586 -1.00549 D28 -1.28513 -0.00018 0.00000 -0.01311 -0.01318 -1.29831 D29 3.00565 -0.00021 0.00000 -0.00787 -0.00783 2.99782 D30 1.04687 -0.00014 0.00000 -0.01058 -0.01059 1.03629 D31 -0.26986 -0.00014 0.00000 0.03816 0.03845 -0.23142 D32 -2.41506 -0.00012 0.00000 0.03848 0.03863 -2.37644 D33 1.86752 -0.00007 0.00000 0.04047 0.04059 1.90811 D34 1.82091 -0.00045 0.00000 0.02305 0.02320 1.84411 D35 -0.32429 -0.00043 0.00000 0.02338 0.02338 -0.30091 D36 -2.32489 -0.00038 0.00000 0.02536 0.02535 -2.29955 D37 -2.83681 -0.00036 0.00000 0.02947 0.02972 -2.80709 D38 1.30118 -0.00034 0.00000 0.02979 0.02990 1.33108 D39 -0.69942 -0.00030 0.00000 0.03177 0.03186 -0.66756 D40 1.39617 -0.00003 0.00000 -0.01867 -0.01879 1.37738 D41 -0.70865 -0.00045 0.00000 -0.04707 -0.04713 -0.75578 D42 -2.73077 -0.00022 0.00000 -0.03553 -0.03566 -2.76643 D43 -2.70951 -0.00002 0.00000 -0.00376 -0.00379 -2.71329 D44 1.46886 -0.00044 0.00000 -0.03216 -0.03213 1.43673 D45 -0.55327 -0.00021 0.00000 -0.02062 -0.02065 -0.57392 D46 0.44277 0.00001 0.00000 -0.00190 -0.00194 0.44084 D47 -1.66205 -0.00041 0.00000 -0.03030 -0.03027 -1.69233 D48 2.59901 -0.00018 0.00000 -0.01876 -0.01880 2.58021 D49 -1.47447 0.00005 0.00000 -0.02508 -0.02510 -1.49957 D50 0.52789 0.00010 0.00000 -0.02134 -0.02147 0.50642 D51 2.40578 0.00003 0.00000 -0.02788 -0.02789 2.37789 D52 3.07563 0.00015 0.00000 -0.00298 -0.00280 3.07283 D53 -1.20520 0.00020 0.00000 0.00076 0.00083 -1.20437 D54 0.67269 0.00013 0.00000 -0.00578 -0.00559 0.66710 D55 0.90381 -0.00049 0.00000 -0.01820 -0.01809 0.88572 D56 2.90617 -0.00044 0.00000 -0.01446 -0.01446 2.89170 D57 -1.49913 -0.00052 0.00000 -0.02100 -0.02088 -1.52001 D58 -0.01436 0.00000 0.00000 -0.00201 -0.00199 -0.01635 D59 -3.13952 -0.00017 0.00000 -0.00248 -0.00240 3.14127 D60 -0.81488 0.00022 0.00000 0.02570 0.02560 -0.78928 D61 2.34314 0.00005 0.00000 0.02522 0.02520 2.36834 D62 3.13853 0.00003 0.00000 -0.00004 -0.00004 3.13849 D63 0.01337 -0.00014 0.00000 -0.00051 -0.00044 0.01292 D64 0.41773 -0.00040 0.00000 -0.00961 -0.00920 0.40852 D65 2.54579 0.00034 0.00000 0.01401 0.01405 2.55983 D66 -1.64935 -0.00025 0.00000 -0.00508 -0.00516 -1.65451 D67 -0.65067 -0.00010 0.00000 -0.01274 -0.01387 -0.66454 D68 0.50673 0.00020 0.00000 -0.02199 -0.02194 0.48479 D69 -0.06755 0.00008 0.00000 -0.00839 -0.00931 -0.07687 D70 -2.13297 0.00025 0.00000 0.00325 0.00295 -2.13002 D71 0.14967 0.00015 0.00000 0.00987 0.00956 0.15923 D72 -1.83109 -0.00025 0.00000 0.00527 0.00554 -1.82556 D73 1.10694 0.00045 0.00000 0.00879 0.00884 1.11577 D74 2.08504 0.00022 0.00000 0.00343 0.00288 2.08792 D75 0.10427 -0.00019 0.00000 -0.00116 -0.00114 0.10314 D76 3.04230 0.00052 0.00000 0.00236 0.00216 3.04446 D77 -1.62541 0.00002 0.00000 0.01259 0.01227 -1.61314 D78 2.67701 -0.00039 0.00000 0.00800 0.00825 2.68526 D79 -0.66815 0.00032 0.00000 0.01152 0.01155 -0.65660 D80 1.86853 0.00055 0.00000 0.00649 0.00608 1.87461 D81 -0.06964 0.00014 0.00000 0.01564 0.01558 -0.05406 D82 -2.76783 0.00028 0.00000 0.00789 0.00765 -2.76017 D83 -1.94554 -0.00026 0.00000 -0.01512 -0.01496 -1.96049 D84 -0.09400 0.00011 0.00000 -0.01386 -0.01388 -0.10788 D85 -3.07687 -0.00046 0.00000 -0.01714 -0.01701 -3.09388 D86 -0.09060 0.00004 0.00000 -0.01595 -0.01586 -0.10646 D87 2.07388 0.00005 0.00000 -0.01672 -0.01660 2.05728 D88 -2.22758 0.00002 0.00000 -0.01843 -0.01830 -2.24587 D89 3.03563 0.00020 0.00000 -0.01551 -0.01549 3.02014 D90 -1.08307 0.00020 0.00000 -0.01627 -0.01623 -1.09930 D91 0.89866 0.00017 0.00000 -0.01799 -0.01792 0.88073 D92 0.01250 -0.00006 0.00000 -0.02339 -0.02335 -0.01084 D93 2.03866 -0.00009 0.00000 -0.02176 -0.02168 2.01699 D94 -2.03213 -0.00003 0.00000 -0.01752 -0.01729 -2.04942 D95 0.04860 -0.00003 0.00000 0.02249 0.02246 0.07106 D96 -1.97810 0.00008 0.00000 0.02052 0.02033 -1.95777 D97 2.09448 0.00008 0.00000 0.01486 0.01457 2.10905 D98 0.79519 -0.00033 0.00000 0.02089 0.02103 0.81622 D99 1.54102 0.00052 0.00000 0.00725 0.00685 1.54787 D100 -1.22405 -0.00032 0.00000 0.02643 0.02650 -1.19755 D101 -0.47822 0.00053 0.00000 0.01279 0.01232 -0.46590 D102 2.92844 -0.00032 0.00000 0.02295 0.02313 2.95157 D103 -2.60892 0.00053 0.00000 0.00932 0.00895 -2.59997 Item Value Threshold Converged? Maximum Force 0.003241 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.148795 0.001800 NO RMS Displacement 0.027972 0.001200 NO Predicted change in Energy=-5.166193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781598 -0.406820 1.387332 2 6 0 0.951751 -1.075913 0.068434 3 6 0 1.994290 1.589709 0.417349 4 6 0 0.886439 1.129600 1.316414 5 1 0 -0.173363 -0.714244 1.849032 6 1 0 1.574803 -0.788658 2.071264 7 1 0 -0.060202 1.575443 0.929413 8 1 0 1.014414 1.531409 2.339971 9 6 0 -0.929664 -0.903137 -1.005531 10 6 0 -1.219440 0.454263 -0.963895 11 1 0 2.393601 2.580126 0.626035 12 1 0 0.798777 -2.149938 0.061638 13 6 0 2.460092 0.846505 -0.588475 14 6 0 1.943209 -0.526088 -0.911843 15 1 0 1.504918 -0.503396 -1.934410 16 1 0 2.805024 -1.228921 -0.987556 17 1 0 3.265247 1.193170 -1.234144 18 8 0 -1.855169 -1.589228 -0.190246 19 8 0 -2.227207 0.711640 -0.041777 20 6 0 -2.705082 -0.583081 0.432109 21 1 0 -0.754192 1.331189 -1.352146 22 1 0 -0.523649 -1.534730 -1.771705 23 1 0 -3.731451 -0.724910 0.067684 24 1 0 -2.565898 -0.631779 1.520766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488666 0.000000 3 C 2.529351 2.883430 0.000000 4 C 1.541626 2.534957 1.499117 0.000000 5 H 1.104367 2.137104 3.472267 2.192402 0.000000 6 H 1.114781 2.117082 2.927121 2.173329 1.763805 7 H 2.201746 2.965641 2.117393 1.115650 2.470055 8 H 2.172200 3.458602 2.158711 1.107021 2.587429 9 C 2.983378 2.173241 4.097362 3.580737 2.959088 10 C 3.205290 2.849774 3.677653 3.176573 3.220596 11 H 3.478502 3.969442 1.088083 2.202768 4.351770 12 H 2.190027 1.084886 3.942174 3.512480 2.490191 13 C 2.879579 2.530279 1.334543 2.486992 3.913114 14 C 2.578715 1.498746 2.499191 2.970386 3.483922 15 H 3.400954 2.155262 3.186117 3.690128 4.144335 16 H 3.226483 2.138492 3.252033 3.814691 4.145107 17 H 3.949762 3.492522 2.121321 3.488282 4.996823 18 O 3.292322 2.865172 5.029229 4.144691 2.784371 19 O 3.513718 3.648735 4.336225 3.422597 3.134737 20 C 3.619456 3.707772 5.177387 4.076064 2.904217 21 H 3.589439 3.274512 3.279040 3.139032 3.843007 22 H 3.599356 2.402797 4.571005 4.315493 3.729026 23 H 4.712776 4.696337 6.185777 5.130637 3.979108 24 H 3.357699 3.831498 5.191132 3.881089 2.416357 6 7 8 9 10 6 H 0.000000 7 H 3.092902 0.000000 8 H 2.401863 1.773813 0.000000 9 C 3.968895 3.262412 4.571524 0.000000 10 C 4.308693 2.487065 4.131086 1.388610 0.000000 11 H 3.756038 2.668816 2.437118 5.083229 4.483440 12 H 2.548313 3.920375 4.334698 2.383458 3.450620 13 C 3.245259 3.031043 3.336896 3.837399 3.719375 14 C 3.017217 3.438069 3.958566 2.899025 3.311517 15 H 4.016427 3.869452 4.759344 2.636248 3.046496 16 H 3.326208 4.443957 4.679544 3.748914 4.362336 17 H 4.208440 3.985690 4.237328 4.695109 4.553179 18 O 4.185695 3.806663 4.937091 1.411372 2.275640 19 O 4.601208 2.526911 4.105222 2.284719 1.390014 20 C 4.587647 3.449917 4.684618 2.306806 2.287366 21 H 4.651635 2.397248 4.098754 2.267850 1.065924 22 H 4.441682 4.145359 5.354691 1.072745 2.256718 23 H 5.672276 4.417269 5.725162 3.005588 2.960541 24 H 4.180079 3.391171 4.262524 3.022097 3.027536 11 12 13 14 15 11 H 0.000000 12 H 5.023496 0.000000 13 C 2.117757 3.487303 0.000000 14 C 3.495209 2.212302 1.501914 0.000000 15 H 4.105330 2.682153 2.132165 1.112769 0.000000 16 H 4.157136 2.444199 2.141409 1.114644 1.764424 17 H 2.478644 4.351885 1.088733 2.192604 2.543121 18 O 6.008483 2.724201 4.971203 4.009818 3.938442 19 O 5.028825 4.166041 4.721000 4.436367 4.357423 20 C 6.003337 3.856075 5.455670 4.839015 4.830204 21 H 3.921944 4.065555 3.339122 3.304439 2.967880 22 H 5.584939 2.342741 3.996626 2.800376 2.281492 23 H 6.982211 4.749074 6.421455 5.762010 5.610437 24 H 5.976078 3.969244 5.647548 5.124529 5.340998 16 17 18 19 20 16 H 0.000000 17 H 2.477728 0.000000 18 O 4.741616 5.920315 0.000000 19 O 5.475730 5.640981 2.335476 0.000000 20 C 5.726589 6.447969 1.456712 1.459190 0.000000 21 H 4.399444 4.023539 3.330315 2.066563 3.264042 22 H 3.433434 4.699590 2.068074 3.307709 3.243622 23 H 6.640260 7.370724 2.081828 2.082884 1.098341 24 H 5.957773 6.702404 2.085523 2.088307 1.098597 21 22 23 24 21 H 0.000000 22 H 2.905627 0.000000 23 H 3.886841 3.785387 0.000000 24 H 3.922900 3.978249 1.865109 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730689 0.359526 1.414616 2 6 0 0.665060 -0.984382 0.777644 3 6 0 2.400172 1.012321 -0.369845 4 6 0 1.243380 1.464434 0.469664 5 1 0 -0.254011 0.628933 1.835820 6 1 0 1.416269 0.291332 2.291009 7 1 0 0.438426 1.796378 -0.227860 8 1 0 1.512831 2.356130 1.067804 9 6 0 -1.138463 -1.052248 -0.433007 10 6 0 -1.049599 0.077281 -1.235818 11 1 0 3.059288 1.798893 -0.731502 12 1 0 0.227902 -1.771764 1.382540 13 6 0 2.610632 -0.269990 -0.673805 14 6 0 1.731048 -1.389272 -0.194968 15 1 0 1.277548 -1.882880 -1.083193 16 1 0 2.367913 -2.175419 0.272800 17 1 0 3.454954 -0.584551 -1.284961 18 8 0 -2.183861 -0.866178 0.496774 19 8 0 -1.915699 1.067024 -0.785906 20 6 0 -2.707202 0.477274 0.288781 21 1 0 -0.379770 0.402705 -1.998460 22 1 0 -0.946545 -2.091125 -0.619239 23 1 0 -3.746554 0.393254 -0.056243 24 1 0 -2.546073 1.061684 1.204979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0231777 0.8132324 0.7476529 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 378.8439260764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001611 0.003231 0.001219 Ang= 0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0423 S= 0.6368 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.394181335635E-01 A.U. after 22 cycles NFock= 21 Conv=0.45D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0364 S= 0.6342 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0364, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001615062 0.003745722 -0.000685586 2 6 0.001884844 -0.000997112 -0.002018722 3 6 0.000224447 0.000053517 0.002215181 4 6 -0.000658419 -0.000281320 0.000270226 5 1 -0.002137643 0.001355270 0.000412420 6 1 0.000091563 0.000277706 -0.000105089 7 1 -0.000484201 -0.002485311 0.002338690 8 1 0.000243321 0.000527664 -0.000443629 9 6 -0.001490333 -0.001257393 0.000546005 10 6 0.000197136 0.001912704 0.001227855 11 1 -0.000567235 0.000248681 0.000582461 12 1 -0.000121100 -0.000105166 -0.000584935 13 6 0.001044812 -0.002357568 -0.001088546 14 6 -0.000819459 -0.000278280 -0.000462988 15 1 0.000179028 -0.000369527 0.000004379 16 1 0.000090081 0.000145906 0.000479218 17 1 -0.000404181 0.000099098 -0.000302074 18 8 -0.000500267 0.001659134 -0.000099302 19 8 -0.000051846 -0.000714283 -0.000718750 20 6 0.001854912 -0.001489105 0.000047056 21 1 -0.000726411 -0.000057432 -0.000805943 22 1 -0.000155722 -0.000198097 0.000290753 23 1 0.000306878 -0.000167544 0.000133765 24 1 0.000384732 0.000732735 -0.001232444 ------------------------------------------------------------------- Cartesian Forces: Max 0.003745722 RMS 0.001077718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002802140 RMS 0.000537034 Search for a saddle point. Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05755 -0.00183 0.00079 0.00167 0.00225 Eigenvalues --- 0.00494 0.00628 0.00831 0.01011 0.01198 Eigenvalues --- 0.01459 0.01514 0.01607 0.01749 0.01942 Eigenvalues --- 0.02095 0.02306 0.02411 0.02719 0.02888 Eigenvalues --- 0.03130 0.03194 0.03262 0.03344 0.03587 Eigenvalues --- 0.03823 0.04149 0.04183 0.04274 0.04554 Eigenvalues --- 0.05013 0.05366 0.05549 0.06249 0.06498 Eigenvalues --- 0.06962 0.07790 0.08587 0.09747 0.10243 Eigenvalues --- 0.11491 0.14118 0.18213 0.18335 0.21760 Eigenvalues --- 0.22006 0.22773 0.23844 0.24423 0.25115 Eigenvalues --- 0.25460 0.25929 0.26039 0.26317 0.26397 Eigenvalues --- 0.27281 0.27626 0.28338 0.29728 0.31029 Eigenvalues --- 0.31621 0.32872 0.34049 0.38352 0.44925 Eigenvalues --- 0.55701 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82469 -0.17790 -0.12946 0.11599 -0.10584 D79 R14 D6 D3 A27 1 -0.10365 -0.10019 0.09146 0.08677 0.08656 RFO step: Lambda0=1.586038409D-06 Lambda=-1.93070844D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.03342508 RMS(Int)= 0.00171865 Iteration 2 RMS(Cart)= 0.00106676 RMS(Int)= 0.00078912 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00078910 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00078910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81317 0.00205 0.00000 0.00132 0.00149 2.81466 R2 2.91325 -0.00265 0.00000 -0.00818 -0.00721 2.90604 R3 2.08695 0.00147 0.00000 0.02516 0.02794 2.11490 R4 2.10663 -0.00009 0.00000 -0.00135 -0.00135 2.10528 R5 4.10683 0.00053 0.00000 -0.00898 -0.00887 4.09796 R6 2.05014 0.00012 0.00000 0.00113 0.00113 2.05127 R7 2.83222 -0.00122 0.00000 -0.00672 -0.00679 2.82543 R8 2.83292 -0.00063 0.00000 0.00107 0.00167 2.83459 R9 6.94976 0.00058 0.00000 0.11206 0.11138 7.06114 R10 2.05618 0.00013 0.00000 0.00016 0.00016 2.05634 R11 2.52192 0.00280 0.00000 0.00204 0.00192 2.52384 R12 2.10827 -0.00137 0.00000 -0.02168 -0.02271 2.08556 R13 2.09197 -0.00019 0.00000 -0.00040 -0.00040 2.09157 R14 4.56625 -0.00049 0.00000 -0.05155 -0.04924 4.51702 R15 6.40838 -0.00134 0.00000 0.20383 0.20213 6.61051 R16 2.62409 0.00092 0.00000 0.00876 0.00878 2.63287 R17 2.66711 -0.00093 0.00000 -0.00425 -0.00445 2.66265 R18 2.02719 -0.00015 0.00000 -0.00032 -0.00032 2.02687 R19 2.62675 -0.00081 0.00000 -0.00279 -0.00315 2.62359 R20 2.01430 -0.00007 0.00000 -0.00053 -0.00053 2.01377 R21 2.83821 -0.00028 0.00000 -0.00288 -0.00305 2.83516 R22 2.05741 -0.00009 0.00000 0.00038 0.00038 2.05778 R23 2.10283 -0.00008 0.00000 -0.00017 -0.00017 2.10266 R24 2.10637 -0.00005 0.00000 0.00006 0.00006 2.10643 R25 2.75279 -0.00155 0.00000 -0.01004 -0.01016 2.74262 R26 2.75747 -0.00001 0.00000 0.00423 0.00399 2.76145 R27 2.07556 -0.00031 0.00000 0.00088 0.00088 2.07645 R28 2.07605 -0.00072 0.00000 -0.00459 -0.00468 2.07137 A1 1.98167 0.00137 0.00000 0.02418 0.02288 2.00456 A2 1.92209 -0.00064 0.00000 -0.02329 -0.02558 1.89651 A3 1.88417 -0.00032 0.00000 0.00078 0.00136 1.88553 A4 1.93421 -0.00049 0.00000 -0.01295 -0.00882 1.92539 A5 1.89779 -0.00044 0.00000 -0.00202 -0.00274 1.89505 A6 1.83738 0.00046 0.00000 0.01325 0.01282 1.85020 A7 1.87878 -0.00066 0.00000 -0.02224 -0.02232 1.85646 A8 2.02016 0.00046 0.00000 0.00048 0.00055 2.02071 A9 2.08312 -0.00015 0.00000 0.00498 0.00499 2.08810 A10 1.52432 -0.00011 0.00000 0.00792 0.00795 1.53227 A11 1.79292 0.00074 0.00000 0.01188 0.01211 1.80503 A12 2.04021 -0.00030 0.00000 -0.00425 -0.00441 2.03580 A13 1.02945 0.00015 0.00000 -0.01744 -0.01766 1.01178 A14 2.02145 -0.00047 0.00000 -0.00405 -0.00360 2.01784 A15 2.14007 0.00010 0.00000 0.00148 0.00114 2.14121 A16 2.31007 -0.00022 0.00000 0.01888 0.01887 2.32894 A17 1.42023 -0.00008 0.00000 -0.00451 -0.00439 1.41584 A18 2.12160 0.00037 0.00000 0.00246 0.00230 2.12390 A19 1.96463 -0.00087 0.00000 -0.00678 -0.00648 1.95815 A20 1.93535 -0.00049 0.00000 -0.03499 -0.03416 1.90119 A21 1.90399 0.00072 0.00000 0.01630 0.01606 1.92005 A22 1.87168 0.00093 0.00000 0.03735 0.03695 1.90863 A23 1.93658 -0.00004 0.00000 -0.00582 -0.00573 1.93085 A24 1.84811 -0.00023 0.00000 -0.00657 -0.00706 1.84105 A25 2.48143 0.00040 0.00000 0.12059 0.12128 2.60271 A26 1.88216 0.00110 0.00000 0.01426 0.01242 1.89458 A27 1.81683 -0.00009 0.00000 -0.00449 -0.00453 1.81230 A28 1.81685 0.00055 0.00000 0.00336 0.00318 1.82004 A29 1.54928 -0.00036 0.00000 0.00047 0.00055 1.54983 A30 1.89761 -0.00020 0.00000 -0.00039 -0.00045 1.89716 A31 2.31302 0.00033 0.00000 0.00400 0.00404 2.31706 A32 1.95471 -0.00011 0.00000 -0.00285 -0.00277 1.95194 A33 1.70188 -0.00011 0.00000 -0.01185 -0.01196 1.68992 A34 1.90416 -0.00002 0.00000 0.01745 0.01679 1.92095 A35 1.04880 0.00073 0.00000 0.01387 0.01423 1.06303 A36 1.93070 -0.00034 0.00000 -0.00252 -0.00239 1.92831 A37 2.34927 0.00027 0.00000 -0.00134 -0.00133 2.34795 A38 1.98859 0.00017 0.00000 0.00691 0.00657 1.99516 A39 2.15448 0.00028 0.00000 0.00802 0.00788 2.16236 A40 2.12677 -0.00005 0.00000 -0.00465 -0.00458 2.12218 A41 2.00184 -0.00023 0.00000 -0.00331 -0.00324 1.99860 A42 2.00657 -0.00070 0.00000 -0.00373 -0.00385 2.00272 A43 1.92620 0.00009 0.00000 0.00126 0.00137 1.92757 A44 1.90137 0.00018 0.00000 0.00063 0.00059 1.90196 A45 1.89101 0.00058 0.00000 0.00146 0.00153 1.89254 A46 1.90158 -0.00006 0.00000 -0.00007 -0.00007 1.90152 A47 1.82862 -0.00004 0.00000 0.00084 0.00082 1.82944 A48 1.86882 0.00042 0.00000 0.00251 0.00202 1.87084 A49 1.86354 0.00003 0.00000 -0.00173 -0.00213 1.86142 A50 1.85774 0.00012 0.00000 0.00155 0.00178 1.85953 A51 1.89048 -0.00023 0.00000 -0.00286 -0.00273 1.88775 A52 1.89529 0.00043 0.00000 0.01308 0.01265 1.90795 A53 1.88899 0.00003 0.00000 0.00047 0.00040 1.88939 A54 1.89617 -0.00006 0.00000 -0.00333 -0.00365 1.89252 A55 2.02802 -0.00025 0.00000 -0.00819 -0.00779 2.02023 A56 0.81523 -0.00076 0.00000 -0.06057 -0.05973 0.75550 A57 1.83545 -0.00025 0.00000 -0.06835 -0.06909 1.76636 A58 1.46254 0.00047 0.00000 -0.01445 -0.01470 1.44785 D1 -1.38176 0.00000 0.00000 -0.05702 -0.05803 -1.43979 D2 -3.05200 0.00029 0.00000 -0.05497 -0.05600 -3.10800 D3 0.64925 0.00036 0.00000 -0.05575 -0.05659 0.59266 D4 0.79875 -0.00013 0.00000 -0.07433 -0.07297 0.72577 D5 -0.87150 0.00017 0.00000 -0.07229 -0.07094 -0.94243 D6 2.82976 0.00024 0.00000 -0.07307 -0.07153 2.75823 D7 2.79605 -0.00009 0.00000 -0.07036 -0.07036 2.72570 D8 1.12581 0.00020 0.00000 -0.06832 -0.06832 1.05749 D9 -1.45612 0.00027 0.00000 -0.06909 -0.06892 -1.52504 D10 -0.72953 -0.00005 0.00000 0.03369 0.03393 -0.69560 D11 1.36727 0.00020 0.00000 0.05231 0.05285 1.42012 D12 -2.88712 0.00007 0.00000 0.03397 0.03412 -2.85301 D13 -2.90351 0.00014 0.00000 0.05649 0.05771 -2.84580 D14 -0.80671 0.00039 0.00000 0.07511 0.07663 -0.73008 D15 1.22208 0.00027 0.00000 0.05677 0.05789 1.27998 D16 1.36815 0.00012 0.00000 0.04888 0.04875 1.41690 D17 -2.81824 0.00037 0.00000 0.06750 0.06767 -2.75057 D18 -0.78945 0.00025 0.00000 0.04916 0.04893 -0.74051 D19 -1.09516 -0.00016 0.00000 0.04778 0.04804 -1.04712 D20 1.11227 0.00079 0.00000 0.05233 0.05251 1.16479 D21 -3.12203 0.00027 0.00000 0.05095 0.05205 -3.06998 D22 0.91499 -0.00032 0.00000 -0.01577 -0.01587 0.89912 D23 -1.07206 -0.00027 0.00000 -0.01490 -0.01485 -1.08691 D24 -3.03359 -0.00011 0.00000 -0.01235 -0.01239 -3.04599 D25 2.94310 0.00007 0.00000 -0.01497 -0.01505 2.92805 D26 0.95605 0.00011 0.00000 -0.01410 -0.01403 0.94201 D27 -1.00549 0.00028 0.00000 -0.01155 -0.01157 -1.01706 D28 -1.29831 -0.00022 0.00000 -0.01677 -0.01684 -1.31515 D29 2.99782 -0.00017 0.00000 -0.01590 -0.01582 2.98200 D30 1.03629 -0.00001 0.00000 -0.01334 -0.01336 1.02293 D31 -0.23142 0.00045 0.00000 0.05405 0.05409 -0.17733 D32 -2.37644 0.00012 0.00000 0.05388 0.05383 -2.32261 D33 1.90811 0.00002 0.00000 0.05183 0.05176 1.95987 D34 1.84411 0.00009 0.00000 0.03752 0.03762 1.88173 D35 -0.30091 -0.00023 0.00000 0.03735 0.03736 -0.26355 D36 -2.29955 -0.00034 0.00000 0.03530 0.03528 -2.26426 D37 -2.80709 0.00028 0.00000 0.05175 0.05191 -2.75518 D38 1.33108 -0.00004 0.00000 0.05158 0.05165 1.38272 D39 -0.66756 -0.00015 0.00000 0.04953 0.04958 -0.61799 D40 1.37738 -0.00022 0.00000 -0.03825 -0.03822 1.33916 D41 -0.75578 0.00030 0.00000 -0.01582 -0.01649 -0.77227 D42 -2.76643 0.00006 0.00000 -0.02622 -0.02624 -2.79267 D43 -2.71329 -0.00027 0.00000 -0.01728 -0.01705 -2.73034 D44 1.43673 0.00025 0.00000 0.00514 0.00468 1.44141 D45 -0.57392 0.00001 0.00000 -0.00526 -0.00507 -0.57899 D46 0.44084 -0.00014 0.00000 -0.00722 -0.00674 0.43410 D47 -1.69233 0.00038 0.00000 0.01521 0.01499 -1.67733 D48 2.58021 0.00014 0.00000 0.00481 0.00524 2.58545 D49 -1.49957 -0.00007 0.00000 -0.03711 -0.03736 -1.53692 D50 0.50642 -0.00050 0.00000 -0.03979 -0.04029 0.46614 D51 2.37789 -0.00016 0.00000 -0.03779 -0.03792 2.33997 D52 3.07283 0.00038 0.00000 -0.00768 -0.00747 3.06535 D53 -1.20437 -0.00005 0.00000 -0.01036 -0.01040 -1.21477 D54 0.66710 0.00029 0.00000 -0.00836 -0.00804 0.65906 D55 0.88572 0.00003 0.00000 -0.01533 -0.01522 0.87049 D56 2.89170 -0.00039 0.00000 -0.01801 -0.01815 2.87355 D57 -1.52001 -0.00005 0.00000 -0.01601 -0.01578 -1.53580 D58 -0.01635 0.00006 0.00000 -0.00347 -0.00364 -0.01999 D59 3.14127 -0.00008 0.00000 -0.00869 -0.00894 3.13233 D60 -0.78928 0.00001 0.00000 0.02836 0.02855 -0.76073 D61 2.36834 -0.00012 0.00000 0.02313 0.02325 2.39159 D62 3.13849 0.00020 0.00000 0.00721 0.00732 -3.13738 D63 0.01292 0.00006 0.00000 0.00198 0.00202 0.01495 D64 0.40852 0.00011 0.00000 -0.02112 -0.02024 0.38828 D65 2.55983 -0.00066 0.00000 -0.02660 -0.02586 2.53397 D66 -1.65451 -0.00037 0.00000 -0.01826 -0.01775 -1.67226 D67 -0.66454 -0.00057 0.00000 -0.06479 -0.06940 -0.73394 D68 0.48479 -0.00010 0.00000 -0.05191 -0.05145 0.43334 D69 -0.07687 0.00027 0.00000 -0.00329 -0.00748 -0.08435 D70 -2.13002 0.00071 0.00000 0.04612 0.04499 -2.08502 D71 0.15923 -0.00090 0.00000 0.00283 0.00247 0.16170 D72 -1.82556 -0.00072 0.00000 -0.01024 -0.00986 -1.83542 D73 1.11577 -0.00006 0.00000 0.01120 0.01124 1.12701 D74 2.08792 -0.00040 0.00000 0.00441 0.00382 2.09174 D75 0.10314 -0.00022 0.00000 -0.00866 -0.00851 0.09462 D76 3.04446 0.00044 0.00000 0.01278 0.01259 3.05705 D77 -1.61314 -0.00044 0.00000 0.00481 0.00439 -1.60876 D78 2.68526 -0.00026 0.00000 -0.00826 -0.00795 2.67731 D79 -0.65660 0.00039 0.00000 0.01318 0.01315 -0.64345 D80 1.87461 0.00018 0.00000 0.02190 0.02165 1.89626 D81 -0.05406 0.00011 0.00000 0.02559 0.02549 -0.02858 D82 -2.76017 -0.00002 0.00000 0.02305 0.02282 -2.73735 D83 -1.96049 0.00054 0.00000 -0.00531 -0.00484 -1.96533 D84 -0.10788 0.00024 0.00000 -0.01174 -0.01171 -0.11959 D85 -3.09388 -0.00030 0.00000 -0.02761 -0.02743 -3.12132 D86 -0.10646 0.00001 0.00000 -0.01995 -0.02014 -0.12660 D87 2.05728 0.00009 0.00000 -0.01981 -0.01989 2.03739 D88 -2.24587 0.00031 0.00000 -0.01810 -0.01816 -2.26403 D89 3.02014 0.00014 0.00000 -0.01509 -0.01520 3.00495 D90 -1.09930 0.00021 0.00000 -0.01495 -0.01495 -1.11425 D91 0.88073 0.00044 0.00000 -0.01324 -0.01322 0.86751 D92 -0.01084 0.00004 0.00000 -0.03214 -0.03208 -0.04292 D93 2.01699 0.00002 0.00000 -0.03220 -0.03205 1.98494 D94 -2.04942 -0.00017 0.00000 -0.03561 -0.03516 -2.08458 D95 0.07106 -0.00013 0.00000 0.02723 0.02719 0.09825 D96 -1.95777 0.00007 0.00000 0.02953 0.02926 -1.92851 D97 2.10905 0.00041 0.00000 0.04166 0.04109 2.15014 D98 0.81622 0.00033 0.00000 0.03202 0.03111 0.84733 D99 1.54787 -0.00017 0.00000 -0.01262 -0.01204 1.53583 D100 -1.19755 -0.00001 0.00000 0.02499 0.02419 -1.17336 D101 -0.46590 -0.00051 0.00000 -0.01965 -0.01896 -0.48486 D102 2.95157 0.00018 0.00000 0.03283 0.03198 2.98355 D103 -2.59997 -0.00032 0.00000 -0.01180 -0.01117 -2.61113 Item Value Threshold Converged? Maximum Force 0.002802 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.145249 0.001800 NO RMS Displacement 0.033908 0.001200 NO Predicted change in Energy=-6.567879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763655 -0.370199 1.365413 2 6 0 0.955367 -1.059341 0.058966 3 6 0 2.045159 1.587605 0.426111 4 6 0 0.917965 1.159122 1.318205 5 1 0 -0.241562 -0.646957 1.772169 6 1 0 1.509487 -0.780176 2.084298 7 1 0 -0.024940 1.603073 0.955102 8 1 0 1.057374 1.557492 2.341383 9 6 0 -0.935044 -0.911331 -0.993193 10 6 0 -1.240149 0.447092 -0.940681 11 1 0 2.467247 2.567680 0.639194 12 1 0 0.817783 -2.136027 0.068529 13 6 0 2.491702 0.835786 -0.583389 14 6 0 1.943151 -0.518349 -0.924440 15 1 0 1.492919 -0.469816 -1.940800 16 1 0 2.789136 -1.237659 -1.021428 17 1 0 3.305957 1.168184 -1.225476 18 8 0 -1.844105 -1.610473 -0.174577 19 8 0 -2.248487 0.683179 -0.016006 20 6 0 -2.719444 -0.625189 0.433177 21 1 0 -0.792441 1.329396 -1.336527 22 1 0 -0.529290 -1.537249 -1.763911 23 1 0 -3.733853 -0.779430 0.040029 24 1 0 -2.618744 -0.674200 1.523562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489454 0.000000 3 C 2.521416 2.885960 0.000000 4 C 1.537811 2.551207 1.499999 0.000000 5 H 1.119155 2.130203 3.469039 2.193742 0.000000 6 H 1.114066 2.118243 2.939884 2.167411 1.783632 7 H 2.164264 2.975316 2.136675 1.103633 2.403571 8 H 2.180546 3.473851 2.155202 1.106809 2.621227 9 C 2.956590 2.168548 4.140135 3.614274 2.863222 10 C 3.162478 2.844104 3.736595 3.204218 3.090902 11 H 3.472859 3.972118 1.088168 2.201219 4.353753 12 H 2.191571 1.085483 3.936972 3.525582 2.498386 13 C 2.870257 2.522786 1.335561 2.489428 3.901014 14 C 2.580036 1.495151 2.503884 2.982343 3.472925 15 H 3.387152 2.153037 3.184371 3.688513 4.101944 16 H 3.248394 2.135826 3.260520 3.836629 4.163921 17 H 3.942414 3.483809 2.119732 3.488968 4.986532 18 O 3.272654 2.862749 5.070986 4.186656 2.699320 19 O 3.477201 3.647832 4.410085 3.468870 2.999096 20 C 3.614702 3.719242 5.253376 4.147022 2.816607 21 H 3.551132 3.272353 3.350453 3.162608 3.724705 22 H 3.581394 2.399059 4.603118 4.343317 3.657769 23 H 4.706559 4.697605 6.256908 5.199147 3.900507 24 H 3.399713 3.881706 5.298316 3.988929 2.390302 6 7 8 9 10 6 H 0.000000 7 H 3.051135 0.000000 8 H 2.394825 1.759334 0.000000 9 C 3.932415 3.308530 4.602631 0.000000 10 C 4.268160 2.531210 4.157349 1.393255 0.000000 11 H 3.770115 2.690959 2.430158 5.132620 4.553865 12 H 2.525889 3.934089 4.343426 2.387370 3.453417 13 C 3.269960 3.047814 3.336532 3.868196 3.769012 14 C 3.051085 3.450578 3.969800 2.905713 3.326521 15 H 4.037080 3.871306 4.757811 2.643463 3.051330 16 H 3.390033 4.460431 4.703229 3.738556 4.368071 17 H 4.240049 4.004862 4.234402 4.729104 4.611742 18 O 4.127771 3.861659 4.978417 1.409015 2.277114 19 O 4.546983 2.594883 4.153363 2.285276 1.388347 20 C 4.542476 3.535239 4.761272 2.302280 2.285955 21 H 4.631545 2.432185 4.123211 2.271358 1.065644 22 H 4.420236 4.184378 5.380368 1.072575 2.262882 23 H 5.627758 4.502190 5.806315 2.986348 2.946983 24 H 4.167487 3.498133 4.377571 3.037290 3.038143 11 12 13 14 15 11 H 0.000000 12 H 5.017095 0.000000 13 C 2.120086 3.472560 0.000000 14 C 3.499029 2.206653 1.500302 0.000000 15 H 4.102690 2.696196 2.131837 1.112679 0.000000 16 H 4.164359 2.425139 2.139982 1.114676 1.764939 17 H 2.477704 4.333966 1.088933 2.189122 2.545946 18 O 6.058625 2.724143 4.995050 4.012273 3.944156 19 O 5.120427 4.166182 4.776463 4.454071 4.362608 20 C 6.094147 3.863622 5.506714 4.857400 4.837759 21 H 4.007790 4.071382 3.405357 3.326776 2.970720 22 H 5.621796 2.351803 4.018870 2.802826 2.293476 23 H 7.072184 4.749585 6.461819 5.764264 5.598097 24 H 6.095834 4.007964 5.730266 5.179564 5.380460 16 17 18 19 20 16 H 0.000000 17 H 2.469174 0.000000 18 O 4.724729 5.945457 0.000000 19 O 5.484353 5.705251 2.334418 0.000000 20 C 5.730222 6.501752 1.451333 1.461299 0.000000 21 H 4.417777 4.103070 3.331509 2.069164 3.265823 22 H 3.413647 4.724235 2.063997 3.307735 3.233547 23 H 6.624654 7.413071 2.075533 2.085349 1.098809 24 H 6.003300 6.786285 2.088144 2.085626 1.096121 21 22 23 24 21 H 0.000000 22 H 2.910250 0.000000 23 H 3.872203 3.754692 0.000000 24 H 3.940798 3.989755 1.858874 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712489 0.394696 1.367707 2 6 0 0.660653 -0.970269 0.773857 3 6 0 2.454165 0.988024 -0.356263 4 6 0 1.283491 1.481297 0.441360 5 1 0 -0.315542 0.675996 1.709070 6 1 0 1.339335 0.347063 2.287455 7 1 0 0.489019 1.819537 -0.245963 8 1 0 1.562859 2.374401 1.032414 9 6 0 -1.149202 -1.049780 -0.418076 10 6 0 -1.063312 0.079163 -1.230030 11 1 0 3.138710 1.755882 -0.711086 12 1 0 0.230051 -1.742822 1.403157 13 6 0 2.639740 -0.303472 -0.641433 14 6 0 1.725585 -1.401245 -0.183041 15 1 0 1.272066 -1.878914 -1.079817 16 1 0 2.334861 -2.205396 0.290907 17 1 0 3.491832 -0.641132 -1.229396 18 8 0 -2.188076 -0.857719 0.514220 19 8 0 -1.934307 1.064710 -0.785540 20 6 0 -2.734267 0.466549 0.281072 21 1 0 -0.402106 0.394468 -2.003972 22 1 0 -0.959687 -2.090462 -0.595504 23 1 0 -3.764445 0.352743 -0.083843 24 1 0 -2.613938 1.072927 1.186228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0485774 0.8039555 0.7358048 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 378.4757165465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006702 0.001377 0.002078 Ang= 0.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0364 S= 0.6342 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.393278532503E-01 A.U. after 22 cycles NFock= 21 Conv=0.72D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0428 S= 0.6370 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0428, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003252518 -0.002410043 0.003849564 2 6 -0.000113915 -0.000387367 -0.000828092 3 6 -0.002116036 0.000375928 0.000609667 4 6 0.002635606 -0.002933601 -0.000165927 5 1 0.004153910 0.002692851 -0.000292787 6 1 -0.000552864 -0.000360030 0.000075210 7 1 -0.003333269 0.002959480 -0.001572275 8 1 0.000540885 -0.000553384 0.000214571 9 6 0.000879418 0.002033396 -0.000015524 10 6 0.000488584 -0.001170376 -0.000019884 11 1 -0.000137167 -0.000078683 0.000492931 12 1 -0.000397688 0.000011418 -0.000106160 13 6 0.001447151 0.000046420 -0.000556229 14 6 0.000017152 0.000129407 -0.000978678 15 1 0.000130665 -0.000245232 -0.000167340 16 1 0.000221885 0.000105110 0.000228842 17 1 -0.000027383 0.000127161 -0.000176323 18 8 -0.000089096 -0.000663630 0.000257118 19 8 -0.000301321 -0.001131745 -0.000615659 20 6 -0.000659340 0.001044835 0.000237423 21 1 -0.000611179 -0.000155363 -0.000197928 22 1 -0.000102923 0.000212851 -0.000100415 23 1 -0.000045314 0.000176312 0.000041007 24 1 0.001224758 0.000174286 -0.000213113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004153910 RMS 0.001275885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003912228 RMS 0.000562496 Search for a saddle point. Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05751 -0.00129 0.00088 0.00193 0.00226 Eigenvalues --- 0.00500 0.00630 0.00831 0.01020 0.01198 Eigenvalues --- 0.01462 0.01525 0.01607 0.01749 0.01953 Eigenvalues --- 0.02118 0.02333 0.02438 0.02719 0.02887 Eigenvalues --- 0.03129 0.03193 0.03254 0.03468 0.03577 Eigenvalues --- 0.03813 0.04135 0.04181 0.04290 0.04560 Eigenvalues --- 0.05020 0.05362 0.05560 0.06242 0.06480 Eigenvalues --- 0.06954 0.07792 0.08618 0.09791 0.10267 Eigenvalues --- 0.11471 0.14103 0.18167 0.18591 0.21793 Eigenvalues --- 0.22017 0.22750 0.23789 0.24402 0.25113 Eigenvalues --- 0.25459 0.25919 0.26037 0.26312 0.26393 Eigenvalues --- 0.27277 0.27612 0.28322 0.29701 0.30989 Eigenvalues --- 0.31618 0.32810 0.33989 0.38314 0.44897 Eigenvalues --- 0.55638 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 0.82399 0.17498 0.13035 -0.11648 0.10573 D79 R14 D6 A27 D3 1 0.10354 0.10254 -0.09104 -0.08640 -0.08528 RFO step: Lambda0=1.772673921D-06 Lambda=-1.29616048D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.03331016 RMS(Int)= 0.00194187 Iteration 2 RMS(Cart)= 0.00148539 RMS(Int)= 0.00047496 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00047495 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81466 0.00169 0.00000 0.00435 0.00414 2.81880 R2 2.90604 0.00017 0.00000 0.00204 0.00252 2.90856 R3 2.11490 -0.00391 0.00000 -0.01994 -0.01939 2.09550 R4 2.10528 -0.00019 0.00000 -0.00040 -0.00040 2.10487 R5 4.09796 -0.00039 0.00000 0.00859 0.00893 4.10689 R6 2.05127 0.00004 0.00000 0.00058 0.00058 2.05185 R7 2.82543 0.00117 0.00000 0.00318 0.00301 2.82843 R8 2.83459 -0.00102 0.00000 -0.01055 -0.00974 2.82484 R9 7.06114 0.00018 0.00000 0.13993 0.13899 7.20013 R10 2.05634 -0.00003 0.00000 0.00089 0.00089 2.05723 R11 2.52384 0.00088 0.00000 0.00300 0.00313 2.52697 R12 2.08556 0.00371 0.00000 0.02174 0.02219 2.10776 R13 2.09157 0.00007 0.00000 0.00268 0.00268 2.09424 R14 4.51702 0.00077 0.00000 -0.07180 -0.07141 4.44561 R15 6.61051 -0.00116 0.00000 0.21567 0.21567 6.82618 R16 2.63287 -0.00135 0.00000 -0.00577 -0.00576 2.62711 R17 2.66265 0.00075 0.00000 0.00480 0.00507 2.66772 R18 2.02687 -0.00009 0.00000 -0.00048 -0.00048 2.02639 R19 2.62359 -0.00021 0.00000 -0.00055 -0.00140 2.62220 R20 2.01377 -0.00031 0.00000 -0.00157 -0.00157 2.01221 R21 2.83516 0.00025 0.00000 0.00312 0.00315 2.83831 R22 2.05778 0.00012 0.00000 -0.00054 -0.00054 2.05725 R23 2.10266 0.00009 0.00000 0.00049 0.00049 2.10315 R24 2.10643 0.00008 0.00000 -0.00029 -0.00029 2.10614 R25 2.74262 0.00039 0.00000 0.00516 0.00551 2.74813 R26 2.76145 -0.00104 0.00000 0.00000 -0.00042 2.76104 R27 2.07645 0.00000 0.00000 -0.00035 -0.00035 2.07610 R28 2.07137 0.00034 0.00000 0.00228 0.00237 2.07374 A1 2.00456 -0.00109 0.00000 -0.00472 -0.00524 1.99931 A2 1.89651 0.00057 0.00000 0.00369 0.00192 1.89843 A3 1.88553 0.00030 0.00000 0.00247 0.00291 1.88843 A4 1.92539 0.00022 0.00000 0.00425 0.00645 1.93184 A5 1.89505 0.00041 0.00000 0.00578 0.00559 1.90064 A6 1.85020 -0.00037 0.00000 -0.01229 -0.01240 1.83780 A7 1.85646 -0.00009 0.00000 -0.00007 -0.00032 1.85613 A8 2.02071 -0.00020 0.00000 -0.00697 -0.00700 2.01371 A9 2.08810 0.00035 0.00000 0.01259 0.01253 2.10063 A10 1.53227 0.00001 0.00000 0.00199 0.00213 1.53439 A11 1.80503 -0.00017 0.00000 -0.00897 -0.00878 1.79625 A12 2.03580 -0.00004 0.00000 -0.00274 -0.00267 2.03313 A13 1.01178 0.00017 0.00000 -0.01480 -0.01474 0.99704 A14 2.01784 -0.00028 0.00000 -0.00848 -0.00792 2.00993 A15 2.14121 0.00052 0.00000 0.00908 0.00882 2.15003 A16 2.32894 -0.00002 0.00000 0.02569 0.02571 2.35465 A17 1.41584 0.00033 0.00000 0.00254 0.00251 1.41835 A18 2.12390 -0.00023 0.00000 -0.00049 -0.00081 2.12309 A19 1.95815 0.00084 0.00000 0.00110 0.00097 1.95912 A20 1.90119 0.00079 0.00000 0.03807 0.03866 1.93984 A21 1.92005 -0.00072 0.00000 -0.01223 -0.01210 1.90795 A22 1.90863 -0.00105 0.00000 -0.02426 -0.02436 1.88427 A23 1.93085 -0.00013 0.00000 -0.00166 -0.00175 1.92910 A24 1.84105 0.00024 0.00000 -0.00053 -0.00113 1.83992 A25 2.60271 0.00019 0.00000 0.05040 0.04898 2.65168 A26 1.89458 -0.00173 0.00000 -0.08657 -0.08592 1.80866 A27 1.81230 0.00070 0.00000 0.00439 0.00426 1.81656 A28 1.82004 -0.00068 0.00000 -0.01094 -0.01088 1.80916 A29 1.54983 -0.00014 0.00000 0.00097 0.00109 1.55092 A30 1.89716 -0.00004 0.00000 0.00334 0.00333 1.90050 A31 2.31706 -0.00014 0.00000 -0.00304 -0.00324 2.31382 A32 1.95194 0.00017 0.00000 0.00136 0.00155 1.95350 A33 1.68992 -0.00037 0.00000 -0.02320 -0.02313 1.66679 A34 1.92095 -0.00019 0.00000 0.00991 0.00919 1.93014 A35 1.06303 0.00060 0.00000 0.02606 0.02636 1.08939 A36 1.92831 0.00010 0.00000 -0.00068 -0.00043 1.92788 A37 2.34795 0.00018 0.00000 0.00785 0.00799 2.35593 A38 1.99516 -0.00027 0.00000 -0.00586 -0.00631 1.98885 A39 2.16236 -0.00055 0.00000 -0.01003 -0.01027 2.15209 A40 2.12218 0.00026 0.00000 0.00571 0.00579 2.12798 A41 1.99860 0.00029 0.00000 0.00443 0.00452 2.00312 A42 2.00272 -0.00008 0.00000 -0.00224 -0.00288 1.99983 A43 1.92757 0.00008 0.00000 -0.00091 -0.00082 1.92675 A44 1.90196 0.00004 0.00000 0.00247 0.00274 1.90470 A45 1.89254 -0.00004 0.00000 0.00054 0.00092 1.89346 A46 1.90152 0.00003 0.00000 0.00057 0.00060 1.90211 A47 1.82944 -0.00002 0.00000 -0.00025 -0.00033 1.82911 A48 1.87084 -0.00023 0.00000 -0.00353 -0.00408 1.86676 A49 1.86142 0.00050 0.00000 0.00286 0.00283 1.86425 A50 1.85953 -0.00030 0.00000 -0.00122 -0.00092 1.85861 A51 1.88775 0.00005 0.00000 0.00475 0.00499 1.89274 A52 1.90795 0.00001 0.00000 -0.01131 -0.01138 1.89657 A53 1.88939 -0.00001 0.00000 -0.00330 -0.00367 1.88572 A54 1.89252 0.00003 0.00000 0.00405 0.00378 1.89630 A55 2.02023 0.00018 0.00000 0.00651 0.00668 2.02692 A56 0.75550 0.00063 0.00000 -0.01844 -0.01878 0.73672 A57 1.76636 0.00039 0.00000 0.00963 0.00923 1.77559 A58 1.44785 0.00012 0.00000 0.00835 0.00913 1.45697 D1 -1.43979 -0.00008 0.00000 -0.03944 -0.03957 -1.47936 D2 -3.10800 0.00001 0.00000 -0.03933 -0.03948 3.13570 D3 0.59266 -0.00016 0.00000 -0.04349 -0.04363 0.54903 D4 0.72577 -0.00013 0.00000 -0.03434 -0.03336 0.69241 D5 -0.94243 -0.00003 0.00000 -0.03422 -0.03327 -0.97570 D6 2.75823 -0.00021 0.00000 -0.03839 -0.03742 2.72081 D7 2.72570 -0.00012 0.00000 -0.04558 -0.04542 2.68027 D8 1.05749 -0.00002 0.00000 -0.04546 -0.04533 1.01215 D9 -1.52504 -0.00019 0.00000 -0.04963 -0.04948 -1.57452 D10 -0.69560 0.00015 0.00000 0.00700 0.00689 -0.68871 D11 1.42012 -0.00008 0.00000 0.00323 0.00349 1.42361 D12 -2.85301 0.00026 0.00000 0.01731 0.01723 -2.83578 D13 -2.84580 0.00003 0.00000 0.00222 0.00313 -2.84267 D14 -0.73008 -0.00020 0.00000 -0.00155 -0.00026 -0.73035 D15 1.27998 0.00013 0.00000 0.01254 0.01347 1.29345 D16 1.41690 0.00012 0.00000 0.01132 0.01126 1.42815 D17 -2.75057 -0.00011 0.00000 0.00755 0.00786 -2.74271 D18 -0.74051 0.00022 0.00000 0.02163 0.02160 -0.71891 D19 -1.04712 0.00084 0.00000 0.08451 0.08493 -0.96219 D20 1.16479 0.00001 0.00000 0.08409 0.08414 1.24892 D21 -3.06998 0.00040 0.00000 0.08618 0.08701 -2.98297 D22 0.89912 0.00013 0.00000 -0.01048 -0.01023 0.88890 D23 -1.08691 0.00016 0.00000 -0.01168 -0.01136 -1.09827 D24 -3.04599 0.00008 0.00000 -0.01246 -0.01238 -3.05837 D25 2.92805 -0.00009 0.00000 -0.01717 -0.01693 2.91112 D26 0.94201 -0.00006 0.00000 -0.01837 -0.01807 0.92395 D27 -1.01706 -0.00014 0.00000 -0.01915 -0.01909 -1.03615 D28 -1.31515 -0.00014 0.00000 -0.02020 -0.01983 -1.33498 D29 2.98200 -0.00011 0.00000 -0.02140 -0.02097 2.96103 D30 1.02293 -0.00019 0.00000 -0.02217 -0.02199 1.00094 D31 -0.17733 -0.00018 0.00000 0.06370 0.06404 -0.11329 D32 -2.32261 -0.00013 0.00000 0.06537 0.06560 -2.25701 D33 1.95987 -0.00017 0.00000 0.06477 0.06489 2.02476 D34 1.88173 -0.00023 0.00000 0.06389 0.06395 1.94568 D35 -0.26355 -0.00017 0.00000 0.06556 0.06551 -0.19805 D36 -2.26426 -0.00021 0.00000 0.06496 0.06480 -2.19947 D37 -2.75518 -0.00031 0.00000 0.06075 0.06112 -2.69406 D38 1.38272 -0.00026 0.00000 0.06242 0.06267 1.44540 D39 -0.61799 -0.00030 0.00000 0.06181 0.06197 -0.55602 D40 1.33916 0.00029 0.00000 -0.01661 -0.01689 1.32228 D41 -0.77227 -0.00054 0.00000 -0.04875 -0.04945 -0.82172 D42 -2.79267 -0.00014 0.00000 -0.03290 -0.03312 -2.82579 D43 -2.73034 0.00041 0.00000 0.01553 0.01558 -2.71476 D44 1.44141 -0.00042 0.00000 -0.01661 -0.01698 1.42443 D45 -0.57899 -0.00001 0.00000 -0.00076 -0.00066 -0.57964 D46 0.43410 0.00016 0.00000 0.01006 0.01027 0.44437 D47 -1.67733 -0.00067 0.00000 -0.02208 -0.02229 -1.69963 D48 2.58545 -0.00026 0.00000 -0.00623 -0.00597 2.57948 D49 -1.53692 0.00009 0.00000 -0.03311 -0.03352 -1.57044 D50 0.46614 -0.00003 0.00000 -0.04149 -0.04191 0.42422 D51 2.33997 -0.00014 0.00000 -0.04752 -0.04754 2.29244 D52 3.06535 0.00034 0.00000 0.00594 0.00603 3.07138 D53 -1.21477 0.00022 0.00000 -0.00245 -0.00236 -1.21714 D54 0.65906 0.00012 0.00000 -0.00848 -0.00799 0.65107 D55 0.87049 0.00034 0.00000 -0.00859 -0.00884 0.86165 D56 2.87355 0.00023 0.00000 -0.01698 -0.01724 2.85631 D57 -1.53580 0.00012 0.00000 -0.02301 -0.02286 -1.55866 D58 -0.01999 0.00023 0.00000 0.01743 0.01731 -0.00268 D59 3.13233 0.00011 0.00000 0.00327 0.00322 3.13555 D60 -0.76073 0.00009 0.00000 0.04542 0.04548 -0.71526 D61 2.39159 -0.00004 0.00000 0.03125 0.03139 2.42298 D62 -3.13738 -0.00003 0.00000 0.01173 0.01174 -3.12563 D63 0.01495 -0.00016 0.00000 -0.00243 -0.00235 0.01260 D64 0.38828 -0.00027 0.00000 -0.01376 -0.01266 0.37563 D65 2.53397 0.00062 0.00000 -0.00344 -0.00262 2.53135 D66 -1.67226 0.00006 0.00000 -0.01809 -0.01742 -1.68968 D67 -0.73394 -0.00024 0.00000 -0.07791 -0.07929 -0.81323 D68 0.43334 -0.00011 0.00000 -0.08878 -0.08908 0.34427 D69 -0.08435 -0.00006 0.00000 0.01104 0.00893 -0.07542 D70 -2.08502 -0.00014 0.00000 -0.00548 -0.00645 -2.09147 D71 0.16170 0.00006 0.00000 0.00721 0.00684 0.16854 D72 -1.83542 0.00041 0.00000 0.00720 0.00743 -1.82799 D73 1.12701 0.00044 0.00000 0.01629 0.01620 1.14321 D74 2.09174 -0.00041 0.00000 -0.00181 -0.00218 2.08957 D75 0.09462 -0.00006 0.00000 -0.00181 -0.00159 0.09303 D76 3.05705 -0.00003 0.00000 0.00727 0.00718 3.06424 D77 -1.60876 -0.00037 0.00000 0.00280 0.00250 -1.60626 D78 2.67731 -0.00002 0.00000 0.00279 0.00308 2.68039 D79 -0.64345 0.00001 0.00000 0.01188 0.01186 -0.63159 D80 1.89626 0.00033 0.00000 -0.00182 -0.00218 1.89408 D81 -0.02858 -0.00013 0.00000 -0.00312 -0.00333 -0.03190 D82 -2.73735 -0.00006 0.00000 -0.00497 -0.00512 -2.74248 D83 -1.96533 0.00063 0.00000 0.02843 0.02852 -1.93681 D84 -0.11959 0.00015 0.00000 0.00577 0.00566 -0.11393 D85 -3.12132 0.00008 0.00000 -0.00276 -0.00259 -3.12391 D86 -0.12660 -0.00003 0.00000 -0.05394 -0.05381 -0.18041 D87 2.03739 -0.00002 0.00000 -0.05632 -0.05622 1.98117 D88 -2.26403 -0.00005 0.00000 -0.05604 -0.05582 -2.31985 D89 3.00495 0.00008 0.00000 -0.04067 -0.04063 2.96432 D90 -1.11425 0.00010 0.00000 -0.04305 -0.04303 -1.15728 D91 0.86751 0.00007 0.00000 -0.04276 -0.04264 0.82488 D92 -0.04292 0.00024 0.00000 0.00655 0.00669 -0.03623 D93 1.98494 0.00010 0.00000 0.00443 0.00441 1.98935 D94 -2.08458 0.00037 0.00000 0.00824 0.00852 -2.07606 D95 0.09825 -0.00027 0.00000 -0.00751 -0.00754 0.09071 D96 -1.92851 -0.00016 0.00000 -0.01078 -0.01106 -1.93957 D97 2.15014 -0.00040 0.00000 -0.01934 -0.01942 2.13072 D98 0.84733 -0.00035 0.00000 0.02153 0.02084 0.86817 D99 1.53583 0.00023 0.00000 0.00076 0.00019 1.53602 D100 -1.17336 -0.00002 0.00000 0.02686 0.02599 -1.14737 D101 -0.48486 0.00056 0.00000 0.00609 0.00534 -0.47952 D102 2.98355 -0.00015 0.00000 0.02354 0.02318 3.00673 D103 -2.61113 0.00043 0.00000 0.00277 0.00253 -2.60861 Item Value Threshold Converged? Maximum Force 0.003912 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.166945 0.001800 NO RMS Displacement 0.034389 0.001200 NO Predicted change in Energy=-4.077977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743826 -0.344005 1.366383 2 6 0 0.949429 -1.039959 0.063163 3 6 0 2.086506 1.576441 0.441759 4 6 0 0.938646 1.181872 1.314277 5 1 0 -0.264985 -0.597196 1.750874 6 1 0 1.456773 -0.773668 2.106491 7 1 0 0.023753 1.691416 0.930354 8 1 0 1.081555 1.568544 2.342977 9 6 0 -0.941347 -0.916595 -1.001200 10 6 0 -1.271185 0.432928 -0.949463 11 1 0 2.533911 2.541394 0.673765 12 1 0 0.820884 -2.117875 0.085894 13 6 0 2.531664 0.821364 -0.568114 14 6 0 1.929896 -0.505411 -0.933419 15 1 0 1.453560 -0.413098 -1.935023 16 1 0 2.748658 -1.248223 -1.074911 17 1 0 3.366380 1.131549 -1.194364 18 8 0 -1.834356 -1.637208 -0.178926 19 8 0 -2.282213 0.649998 -0.024175 20 6 0 -2.724845 -0.664740 0.434405 21 1 0 -0.850834 1.326382 -1.348054 22 1 0 -0.522493 -1.531950 -1.773063 23 1 0 -3.740813 -0.834178 0.052210 24 1 0 -2.603526 -0.715569 1.523867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491645 0.000000 3 C 2.519093 2.877817 0.000000 4 C 1.539145 2.549889 1.494843 0.000000 5 H 1.108891 2.125843 3.459479 2.191901 0.000000 6 H 1.113851 2.122145 2.948035 2.172600 1.766935 7 H 2.202627 3.011529 2.122945 1.115376 2.448340 8 H 2.173854 3.466886 2.150493 1.108225 2.618051 9 C 2.961945 2.173274 4.179145 3.646831 2.851910 10 C 3.166549 2.850602 3.810146 3.250968 3.060296 11 H 3.465494 3.963522 1.088637 2.191672 4.341052 12 H 2.189110 1.085791 3.921277 3.522942 2.502745 13 C 2.880404 2.523194 1.337217 2.492201 3.900162 14 C 2.592663 1.496741 2.499950 2.980207 3.468625 15 H 3.377540 2.154031 3.163539 3.656093 4.071010 16 H 3.285860 2.139115 3.273753 3.858720 4.182217 17 H 3.951262 3.484032 2.124360 3.491376 4.984957 18 O 3.272213 2.857406 5.107441 4.226867 2.696048 19 O 3.475429 3.647888 4.490111 3.528212 2.962347 20 C 3.605986 3.711993 5.307734 4.195869 2.790799 21 H 3.563889 3.291208 3.448757 3.211095 3.694148 22 H 3.587603 2.404232 4.623246 4.362502 3.654888 23 H 4.698862 4.694766 6.318265 5.249248 3.875951 24 H 3.371592 3.855175 5.331104 4.023829 2.352513 6 7 8 9 10 6 H 0.000000 7 H 3.084394 0.000000 8 H 2.383836 1.769053 0.000000 9 C 3.927996 3.385859 4.631585 0.000000 10 C 4.270420 2.606601 4.202996 1.390209 0.000000 11 H 3.768629 2.662554 2.417032 5.180793 4.643194 12 H 2.508797 3.982365 4.330365 2.393806 3.457645 13 C 3.294394 3.048281 3.336997 3.907669 3.841611 14 C 3.088180 3.454429 3.969351 2.901328 3.335815 15 H 4.057568 3.831933 4.729332 2.619372 3.018496 16 H 3.466336 4.481928 4.732375 3.705611 4.359030 17 H 4.262874 4.000129 4.233695 4.773753 4.696282 18 O 4.098825 3.970240 5.013919 1.411696 2.279551 19 O 4.532834 2.704285 4.214508 2.281822 1.387608 20 C 4.504850 3.654070 4.808211 2.303315 2.287595 21 H 4.655013 2.467649 4.173306 2.271442 1.064815 22 H 4.420795 4.242279 5.397020 1.072321 2.258229 23 H 5.589153 4.617544 5.854564 2.992236 2.950926 24 H 4.102299 3.612261 4.412249 3.029722 3.035052 11 12 13 14 15 11 H 0.000000 12 H 4.998884 0.000000 13 C 2.121502 3.463181 0.000000 14 C 3.497269 2.206569 1.501967 0.000000 15 H 4.086802 2.718575 2.134162 1.112937 0.000000 16 H 4.179136 2.412483 2.141757 1.114523 1.764797 17 H 2.484064 4.321732 1.088648 2.193449 2.567760 18 O 6.104879 2.711360 5.025752 4.002477 3.923355 19 O 5.221068 4.159621 4.847541 4.461340 4.328684 20 C 6.163692 3.847760 5.553777 4.854167 4.810049 21 H 4.125591 4.088246 3.507797 3.355570 2.946278 22 H 5.649840 2.367212 4.039538 2.788009 2.276586 23 H 7.152130 4.738997 6.516870 5.765110 5.577446 24 H 6.141965 3.969989 5.754019 5.160847 5.339977 16 17 18 19 20 16 H 0.000000 17 H 2.461537 0.000000 18 O 4.685949 5.978695 0.000000 19 O 5.478773 5.788596 2.335772 0.000000 20 C 5.707690 6.556109 1.454248 1.461079 0.000000 21 H 4.433908 4.224509 3.334224 2.063735 3.263992 22 H 3.356836 4.748942 2.067205 3.303955 3.236560 23 H 6.599626 7.478651 2.081551 2.082336 1.098623 24 H 5.973545 6.814720 2.083397 2.089126 1.097374 21 22 23 24 21 H 0.000000 22 H 2.908351 0.000000 23 H 3.870496 3.765115 0.000000 24 H 3.935661 3.983330 1.863669 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706247 0.448930 1.337628 2 6 0 0.653782 -0.935414 0.784596 3 6 0 2.502503 0.952717 -0.355149 4 6 0 1.325099 1.492808 0.390892 5 1 0 -0.316949 0.751650 1.639408 6 1 0 1.295979 0.424068 2.282225 7 1 0 0.578697 1.850416 -0.356814 8 1 0 1.612541 2.390929 0.973059 9 6 0 -1.164058 -1.052155 -0.400710 10 6 0 -1.093845 0.055674 -1.237649 11 1 0 3.214823 1.700417 -0.699642 12 1 0 0.224754 -1.683929 1.443841 13 6 0 2.674214 -0.349019 -0.608421 14 6 0 1.705808 -1.409537 -0.168651 15 1 0 1.236395 -1.855974 -1.073624 16 1 0 2.273052 -2.246560 0.300164 17 1 0 3.537358 -0.719440 -1.158807 18 8 0 -2.192136 -0.846390 0.544594 19 8 0 -1.964023 1.046224 -0.805151 20 6 0 -2.744137 0.474733 0.290099 21 1 0 -0.452616 0.359976 -2.031411 22 1 0 -0.968402 -2.094521 -0.559028 23 1 0 -3.780537 0.357839 -0.055131 24 1 0 -2.599505 1.094032 1.184403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0625274 0.7926424 0.7258972 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 377.8248563836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.012381 -0.000502 0.003072 Ang= 1.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0428 S= 0.6370 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.392440352445E-01 A.U. after 20 cycles NFock= 19 Conv=0.82D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0396 S= 0.6356 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0396, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000803983 0.000481236 -0.000821429 2 6 0.001053093 -0.000702052 -0.000286544 3 6 0.002862274 0.000687869 -0.002120072 4 6 -0.001818280 -0.001241515 0.000644096 5 1 -0.000536712 0.002046907 0.000953826 6 1 0.000324789 0.000327415 -0.000380445 7 1 -0.000208990 -0.003000039 0.001032458 8 1 -0.000111670 -0.000083717 -0.000201254 9 6 -0.000211177 -0.000727412 0.000082672 10 6 0.000006688 -0.000071266 0.000809559 11 1 0.000445770 0.000019957 0.000032535 12 1 -0.000644308 0.000068980 -0.000453555 13 6 -0.001302071 0.000238531 0.000595075 14 6 0.000574754 0.000480356 0.000582683 15 1 0.000322572 0.000046525 0.000070218 16 1 -0.000047360 0.000116303 0.000324734 17 1 -0.000274405 0.000038982 0.000204798 18 8 -0.000171556 0.001870947 -0.000894726 19 8 -0.001127534 -0.000791795 0.000590540 20 6 0.000914705 -0.000136295 0.000075444 21 1 0.000001026 -0.000021639 -0.000498979 22 1 0.000050252 -0.000195824 0.000127500 23 1 0.000222163 -0.000230718 0.000208226 24 1 0.000479958 0.000778262 -0.000677358 ------------------------------------------------------------------- Cartesian Forces: Max 0.003000039 RMS 0.000851349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002055314 RMS 0.000380427 Search for a saddle point. Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05747 -0.00156 0.00097 0.00206 0.00226 Eigenvalues --- 0.00509 0.00626 0.00833 0.01020 0.01203 Eigenvalues --- 0.01464 0.01526 0.01611 0.01746 0.01952 Eigenvalues --- 0.02144 0.02320 0.02450 0.02717 0.02888 Eigenvalues --- 0.03127 0.03192 0.03250 0.03560 0.03628 Eigenvalues --- 0.03806 0.04154 0.04178 0.04306 0.04554 Eigenvalues --- 0.05018 0.05353 0.05586 0.06238 0.06470 Eigenvalues --- 0.06947 0.07772 0.08534 0.09759 0.10271 Eigenvalues --- 0.11362 0.14098 0.18016 0.18678 0.21787 Eigenvalues --- 0.22003 0.22719 0.23702 0.24381 0.25108 Eigenvalues --- 0.25454 0.25914 0.26030 0.26309 0.26381 Eigenvalues --- 0.27266 0.27589 0.28305 0.29696 0.30905 Eigenvalues --- 0.31638 0.32710 0.33870 0.38209 0.44848 Eigenvalues --- 0.55590 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 0.82310 0.18112 0.12998 -0.11708 0.10523 D79 R14 D6 D3 A27 1 0.10419 0.10053 -0.09335 -0.08683 -0.08656 RFO step: Lambda0=7.860775526D-07 Lambda=-1.56444021D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.04281951 RMS(Int)= 0.00221858 Iteration 2 RMS(Cart)= 0.00222604 RMS(Int)= 0.00062030 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00062025 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00062025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81880 0.00023 0.00000 -0.00562 -0.00644 2.81237 R2 2.90856 -0.00180 0.00000 0.00058 0.00094 2.90950 R3 2.09550 0.00032 0.00000 0.00778 0.00887 2.10437 R4 2.10487 -0.00017 0.00000 0.00145 0.00145 2.10633 R5 4.10689 0.00005 0.00000 -0.00584 -0.00516 4.10173 R6 2.05185 0.00000 0.00000 -0.00095 -0.00095 2.05090 R7 2.82843 0.00001 0.00000 0.00129 0.00124 2.82967 R8 2.82484 0.00206 0.00000 0.01967 0.02056 2.84540 R9 7.20013 0.00057 0.00000 0.21499 0.21397 7.41410 R10 2.05723 0.00021 0.00000 -0.00185 -0.00185 2.05538 R11 2.52697 -0.00159 0.00000 -0.00660 -0.00641 2.52057 R12 2.10776 -0.00150 0.00000 -0.01350 -0.01380 2.09396 R13 2.09424 -0.00023 0.00000 -0.00187 -0.00187 2.09237 R14 4.44561 -0.00014 0.00000 -0.03194 -0.03094 4.41466 R15 6.82618 -0.00149 0.00000 0.15602 0.15520 6.98139 R16 2.62711 -0.00019 0.00000 0.00088 0.00117 2.62829 R17 2.66772 -0.00090 0.00000 -0.00051 0.00010 2.66782 R18 2.02639 0.00004 0.00000 0.00023 0.00023 2.02663 R19 2.62220 0.00061 0.00000 -0.00189 -0.00255 2.61965 R20 2.01221 0.00017 0.00000 0.00088 0.00088 2.01309 R21 2.83831 -0.00053 0.00000 -0.00267 -0.00247 2.83583 R22 2.05725 -0.00032 0.00000 -0.00038 -0.00038 2.05687 R23 2.10315 -0.00020 0.00000 0.00029 0.00029 2.10344 R24 2.10614 -0.00015 0.00000 -0.00164 -0.00164 2.10450 R25 2.74813 -0.00050 0.00000 -0.00207 -0.00141 2.74672 R26 2.76104 -0.00080 0.00000 -0.00567 -0.00606 2.75498 R27 2.07610 -0.00024 0.00000 -0.00036 -0.00036 2.07574 R28 2.07374 -0.00038 0.00000 -0.00423 -0.00383 2.06990 A1 1.99931 0.00017 0.00000 0.00187 0.00100 2.00032 A2 1.89843 0.00016 0.00000 0.00982 0.00751 1.90594 A3 1.88843 -0.00016 0.00000 -0.00398 -0.00316 1.88528 A4 1.93184 -0.00007 0.00000 -0.00299 -0.00005 1.93179 A5 1.90064 -0.00025 0.00000 -0.00684 -0.00723 1.89341 A6 1.83780 0.00014 0.00000 0.00205 0.00181 1.83960 A7 1.85613 -0.00031 0.00000 -0.00733 -0.00802 1.84811 A8 2.01371 0.00022 0.00000 0.00867 0.00863 2.02234 A9 2.10063 -0.00038 0.00000 -0.00874 -0.00878 2.09185 A10 1.53439 -0.00021 0.00000 -0.01678 -0.01652 1.51787 A11 1.79625 0.00051 0.00000 0.01805 0.01865 1.81490 A12 2.03313 0.00020 0.00000 0.00347 0.00351 2.03665 A13 0.99704 -0.00042 0.00000 -0.05434 -0.05444 0.94261 A14 2.00993 0.00039 0.00000 0.01734 0.01972 2.02964 A15 2.15003 -0.00046 0.00000 -0.02203 -0.02330 2.12674 A16 2.35465 0.00007 0.00000 0.04945 0.04905 2.40370 A17 1.41835 0.00011 0.00000 0.00000 -0.00063 1.41773 A18 2.12309 0.00007 0.00000 0.00471 0.00360 2.12669 A19 1.95912 0.00018 0.00000 0.00076 0.00133 1.96045 A20 1.93984 -0.00055 0.00000 -0.03080 -0.03068 1.90917 A21 1.90795 0.00002 0.00000 0.00526 0.00503 1.91298 A22 1.88427 0.00040 0.00000 0.02738 0.02687 1.91114 A23 1.92910 -0.00012 0.00000 -0.00507 -0.00493 1.92417 A24 1.83992 0.00006 0.00000 0.00244 0.00225 1.84217 A25 2.65168 0.00010 0.00000 0.04593 0.04443 2.69611 A26 1.80866 0.00088 0.00000 -0.01324 -0.01399 1.79467 A27 1.81656 -0.00011 0.00000 0.00371 0.00358 1.82014 A28 1.80916 0.00031 0.00000 0.00498 0.00534 1.81449 A29 1.55092 0.00002 0.00000 -0.00539 -0.00557 1.54534 A30 1.90050 -0.00036 0.00000 -0.00697 -0.00732 1.89317 A31 2.31382 0.00018 0.00000 0.00603 0.00610 2.31992 A32 1.95350 0.00012 0.00000 -0.00003 0.00030 1.95380 A33 1.66679 0.00002 0.00000 -0.02590 -0.02589 1.64090 A34 1.93014 0.00034 0.00000 0.03229 0.03132 1.96146 A35 1.08939 -0.00011 0.00000 0.01617 0.01677 1.10616 A36 1.92788 -0.00005 0.00000 0.00473 0.00515 1.93303 A37 2.35593 -0.00016 0.00000 -0.00067 -0.00057 2.35536 A38 1.98885 0.00025 0.00000 -0.00150 -0.00221 1.98664 A39 2.15209 0.00030 0.00000 0.00557 0.00549 2.15758 A40 2.12798 -0.00027 0.00000 -0.00353 -0.00350 2.12448 A41 2.00312 -0.00003 0.00000 -0.00202 -0.00199 2.00113 A42 1.99983 0.00031 0.00000 0.00820 0.00790 2.00773 A43 1.92675 0.00002 0.00000 -0.00069 -0.00045 1.92630 A44 1.90470 -0.00008 0.00000 -0.00071 -0.00079 1.90391 A45 1.89346 -0.00031 0.00000 -0.00964 -0.00957 1.88389 A46 1.90211 -0.00004 0.00000 0.00092 0.00103 1.90314 A47 1.82911 0.00008 0.00000 0.00136 0.00132 1.83043 A48 1.86676 0.00066 0.00000 0.00461 0.00424 1.87099 A49 1.86425 -0.00007 0.00000 -0.00004 -0.00011 1.86414 A50 1.85861 -0.00017 0.00000 -0.00029 -0.00014 1.85846 A51 1.89274 -0.00006 0.00000 -0.00460 -0.00440 1.88834 A52 1.89657 0.00053 0.00000 0.01744 0.01750 1.91407 A53 1.88572 0.00007 0.00000 0.00571 0.00544 1.89117 A54 1.89630 -0.00016 0.00000 -0.01525 -0.01564 1.88066 A55 2.02692 -0.00021 0.00000 -0.00291 -0.00269 2.02423 A56 0.73672 -0.00052 0.00000 -0.03882 -0.03824 0.69848 A57 1.77559 -0.00026 0.00000 -0.00744 -0.00850 1.76709 A58 1.45697 -0.00002 0.00000 -0.00054 -0.00071 1.45626 D1 -1.47936 -0.00022 0.00000 -0.03930 -0.03979 -1.51915 D2 3.13570 0.00011 0.00000 -0.01912 -0.01947 3.11624 D3 0.54903 -0.00004 0.00000 -0.02683 -0.02713 0.52190 D4 0.69241 -0.00006 0.00000 -0.03416 -0.03316 0.65925 D5 -0.97570 0.00027 0.00000 -0.01398 -0.01284 -0.98854 D6 2.72081 0.00012 0.00000 -0.02170 -0.02050 2.70031 D7 2.68027 0.00011 0.00000 -0.02880 -0.02885 2.65142 D8 1.01215 0.00044 0.00000 -0.00862 -0.00853 1.00363 D9 -1.57452 0.00029 0.00000 -0.01634 -0.01619 -1.59071 D10 -0.68871 0.00015 0.00000 -0.02853 -0.02861 -0.71732 D11 1.42361 0.00040 0.00000 -0.01466 -0.01500 1.40861 D12 -2.83578 0.00017 0.00000 -0.02632 -0.02682 -2.86260 D13 -2.84267 -0.00013 0.00000 -0.04064 -0.03937 -2.88204 D14 -0.73035 0.00012 0.00000 -0.02676 -0.02576 -0.75610 D15 1.29345 -0.00011 0.00000 -0.03843 -0.03758 1.25587 D16 1.42815 -0.00012 0.00000 -0.03748 -0.03734 1.39081 D17 -2.74271 0.00013 0.00000 -0.02361 -0.02373 -2.76644 D18 -0.71891 -0.00010 0.00000 -0.03528 -0.03555 -0.75447 D19 -0.96219 0.00021 0.00000 0.11537 0.11614 -0.84605 D20 1.24892 0.00050 0.00000 0.12275 0.12288 1.37180 D21 -2.98297 0.00025 0.00000 0.11432 0.11533 -2.86764 D22 0.88890 -0.00019 0.00000 -0.02980 -0.02989 0.85901 D23 -1.09827 0.00013 0.00000 -0.02544 -0.02525 -1.12352 D24 -3.05837 -0.00002 0.00000 -0.02443 -0.02454 -3.08291 D25 2.91112 -0.00006 0.00000 -0.02664 -0.02655 2.88457 D26 0.92395 0.00026 0.00000 -0.02228 -0.02191 0.90204 D27 -1.03615 0.00011 0.00000 -0.02127 -0.02120 -1.05735 D28 -1.33498 0.00014 0.00000 -0.02572 -0.02567 -1.36065 D29 2.96103 0.00045 0.00000 -0.02136 -0.02103 2.94000 D30 1.00094 0.00031 0.00000 -0.02035 -0.02032 0.98062 D31 -0.11329 -0.00007 0.00000 0.06009 0.06027 -0.05302 D32 -2.25701 0.00010 0.00000 0.06735 0.06749 -2.18952 D33 2.02476 0.00004 0.00000 0.06651 0.06660 2.09135 D34 1.94568 -0.00029 0.00000 0.05980 0.05943 2.00511 D35 -0.19805 -0.00013 0.00000 0.06707 0.06665 -0.13140 D36 -2.19947 -0.00019 0.00000 0.06622 0.06576 -2.13371 D37 -2.69406 -0.00022 0.00000 0.05078 0.05103 -2.64303 D38 1.44540 -0.00006 0.00000 0.05804 0.05825 1.50365 D39 -0.55602 -0.00012 0.00000 0.05719 0.05736 -0.49866 D40 1.32228 0.00013 0.00000 -0.00497 -0.00556 1.31671 D41 -0.82172 0.00043 0.00000 0.01430 0.01362 -0.80810 D42 -2.82579 0.00019 0.00000 -0.00133 -0.00171 -2.82750 D43 -2.71476 0.00001 0.00000 0.04164 0.04143 -2.67333 D44 1.42443 0.00030 0.00000 0.06092 0.06061 1.48504 D45 -0.57964 0.00007 0.00000 0.04529 0.04528 -0.53436 D46 0.44437 -0.00011 0.00000 0.03992 0.04000 0.48437 D47 -1.69963 0.00019 0.00000 0.05919 0.05918 -1.64044 D48 2.57948 -0.00005 0.00000 0.04356 0.04386 2.62334 D49 -1.57044 0.00004 0.00000 -0.05597 -0.05692 -1.62736 D50 0.42422 0.00008 0.00000 -0.05367 -0.05493 0.36930 D51 2.29244 0.00020 0.00000 -0.06556 -0.06619 2.22624 D52 3.07138 -0.00012 0.00000 -0.00205 -0.00123 3.07016 D53 -1.21714 -0.00007 0.00000 0.00025 0.00076 -1.21638 D54 0.65107 0.00004 0.00000 -0.01163 -0.01050 0.64057 D55 0.86165 -0.00038 0.00000 -0.03634 -0.03617 0.82548 D56 2.85631 -0.00033 0.00000 -0.03404 -0.03418 2.82213 D57 -1.55866 -0.00022 0.00000 -0.04593 -0.04545 -1.60410 D58 -0.00268 -0.00002 0.00000 -0.00459 -0.00457 -0.00726 D59 3.13555 0.00011 0.00000 0.00015 0.00005 3.13560 D60 -0.71526 0.00006 0.00000 0.05795 0.05771 -0.65754 D61 2.42298 0.00019 0.00000 0.06269 0.06234 2.48532 D62 -3.12563 -0.00015 0.00000 -0.00653 -0.00621 -3.13185 D63 0.01260 -0.00002 0.00000 -0.00179 -0.00159 0.01101 D64 0.37563 0.00009 0.00000 0.02344 0.02302 0.39865 D65 2.53135 0.00023 0.00000 0.02310 0.02264 2.55399 D66 -1.68968 0.00031 0.00000 0.03180 0.03148 -1.65820 D67 -0.81323 -0.00029 0.00000 -0.09235 -0.09349 -0.90672 D68 0.34427 -0.00036 0.00000 -0.11117 -0.11145 0.23282 D69 -0.07542 0.00005 0.00000 -0.02043 -0.02239 -0.09782 D70 -2.09147 0.00010 0.00000 -0.03436 -0.03529 -2.12677 D71 0.16854 0.00017 0.00000 0.01325 0.01216 0.18071 D72 -1.82799 -0.00020 0.00000 -0.01190 -0.01196 -1.83995 D73 1.14321 0.00012 0.00000 0.00864 0.00829 1.15151 D74 2.08957 0.00033 0.00000 0.01782 0.01692 2.10648 D75 0.09303 -0.00005 0.00000 -0.00733 -0.00721 0.08583 D76 3.06424 0.00028 0.00000 0.01321 0.01305 3.07728 D77 -1.60626 0.00018 0.00000 0.01459 0.01386 -1.59241 D78 2.68039 -0.00019 0.00000 -0.01055 -0.01027 2.67012 D79 -0.63159 0.00013 0.00000 0.00998 0.00999 -0.62161 D80 1.89408 -0.00019 0.00000 -0.00169 -0.00199 1.89209 D81 -0.03190 -0.00007 0.00000 -0.00544 -0.00559 -0.03750 D82 -2.74248 -0.00001 0.00000 -0.00559 -0.00586 -2.74834 D83 -1.93681 -0.00006 0.00000 0.02916 0.02938 -1.90743 D84 -0.11393 0.00010 0.00000 0.01666 0.01665 -0.09728 D85 -3.12391 -0.00011 0.00000 0.00086 0.00101 -3.12290 D86 -0.18041 0.00028 0.00000 -0.04616 -0.04645 -0.22686 D87 1.98117 0.00029 0.00000 -0.04872 -0.04890 1.93227 D88 -2.31985 0.00020 0.00000 -0.05167 -0.05180 -2.37165 D89 2.96432 0.00016 0.00000 -0.05059 -0.05077 2.91354 D90 -1.15728 0.00017 0.00000 -0.05315 -0.05323 -1.21051 D91 0.82488 0.00008 0.00000 -0.05610 -0.05612 0.76876 D92 -0.03623 0.00012 0.00000 0.01547 0.01564 -0.02059 D93 1.98935 0.00008 0.00000 0.01969 0.01973 2.00908 D94 -2.07606 0.00012 0.00000 0.02468 0.02523 -2.05083 D95 0.09071 -0.00016 0.00000 -0.01984 -0.01989 0.07082 D96 -1.93957 -0.00003 0.00000 -0.01716 -0.01739 -1.95696 D97 2.13072 0.00030 0.00000 -0.00728 -0.00741 2.12331 D98 0.86817 -0.00013 0.00000 0.01278 0.01151 0.87969 D99 1.53602 -0.00060 0.00000 -0.02744 -0.02771 1.50831 D100 -1.14737 -0.00013 0.00000 0.01196 0.01088 -1.13649 D101 -0.47952 -0.00061 0.00000 -0.02826 -0.02834 -0.50787 D102 3.00673 0.00006 0.00000 0.01851 0.01779 3.02452 D103 -2.60861 -0.00041 0.00000 -0.02170 -0.02143 -2.63004 Item Value Threshold Converged? Maximum Force 0.002055 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.237751 0.001800 NO RMS Displacement 0.044575 0.001200 NO Predicted change in Energy=-4.209353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725800 -0.308252 1.344293 2 6 0 0.939527 -1.017694 0.053607 3 6 0 2.164506 1.575471 0.460728 4 6 0 0.958649 1.212573 1.286206 5 1 0 -0.296780 -0.535446 1.722163 6 1 0 1.423064 -0.744020 2.096827 7 1 0 0.060271 1.706435 0.865671 8 1 0 1.063324 1.611912 2.313600 9 6 0 -0.955783 -0.919078 -0.999645 10 6 0 -1.318488 0.421749 -0.928703 11 1 0 2.659723 2.509580 0.716071 12 1 0 0.804754 -2.094329 0.077014 13 6 0 2.590397 0.803777 -0.540369 14 6 0 1.930744 -0.485240 -0.934410 15 1 0 1.446936 -0.333853 -1.925362 16 1 0 2.715368 -1.254895 -1.113918 17 1 0 3.459113 1.070917 -1.139277 18 8 0 -1.836684 -1.664358 -0.186254 19 8 0 -2.340530 0.606260 -0.010498 20 6 0 -2.743614 -0.719147 0.443605 21 1 0 -0.924539 1.329850 -1.322381 22 1 0 -0.523823 -1.518677 -1.776836 23 1 0 -3.758222 -0.918133 0.072754 24 1 0 -2.614865 -0.753188 1.530825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488240 0.000000 3 C 2.529619 2.896692 0.000000 4 C 1.539643 2.548285 1.505723 0.000000 5 H 1.113586 2.131923 3.479241 2.195844 0.000000 6 H 1.114620 2.117416 2.933700 2.168189 1.772495 7 H 2.175079 2.975469 2.146843 1.108075 2.426334 8 H 2.177271 3.469542 2.155705 1.107234 2.609756 9 C 2.948707 2.170545 4.253430 3.665255 2.826605 10 C 3.143012 2.852291 3.923371 3.273618 2.997866 11 H 3.474896 3.979899 1.087658 2.213806 4.361802 12 H 2.191415 1.085290 3.932378 3.524405 2.519922 13 C 2.874940 2.529018 1.333826 2.483162 3.904915 14 C 2.583738 1.497396 2.499517 2.959506 3.467242 15 H 3.348334 2.154396 3.139085 3.597781 4.047916 16 H 3.301108 2.138455 3.285412 3.864590 4.199285 17 H 3.942236 3.483328 2.119103 3.486453 4.987481 18 O 3.278403 2.860604 5.188892 4.273026 2.699593 19 O 3.474790 3.660616 4.632145 3.596336 2.912476 20 C 3.607896 3.715745 5.418045 4.260079 2.766849 21 H 3.538099 3.298340 3.575194 3.219453 3.625281 22 H 3.573253 2.396435 4.669857 4.363448 3.641605 23 H 4.700555 4.698843 6.437957 5.316131 3.853385 24 H 3.375323 3.858217 5.423113 4.085836 2.336138 6 7 8 9 10 6 H 0.000000 7 H 3.062299 0.000000 8 H 2.393078 1.763957 0.000000 9 C 3.908668 3.377142 4.632525 0.000000 10 C 4.246052 2.602148 4.195479 1.390829 0.000000 11 H 3.744560 2.724807 2.430308 5.269844 4.784400 12 H 2.507047 3.952473 4.336519 2.374847 3.442423 13 C 3.273094 3.032041 3.336192 3.969200 3.946660 14 C 3.084331 3.397411 3.962327 2.919676 3.373451 15 H 4.043119 3.724981 4.679953 2.640549 3.035101 16 H 3.498560 4.442723 4.764001 3.688248 4.372349 17 H 4.232240 3.996977 4.237315 4.844675 4.826099 18 O 4.084781 4.008395 5.039173 1.411749 2.274115 19 O 4.519813 2.782428 4.242521 2.285298 1.386259 20 C 4.482741 3.731402 4.839783 2.306357 2.283826 21 H 4.637150 2.428835 4.153494 2.272182 1.065282 22 H 4.404058 4.210150 5.389925 1.072444 2.261875 23 H 5.565331 4.700847 5.888108 3.000618 2.958125 24 H 4.077415 3.694392 4.442467 3.030404 3.018336 11 12 13 14 15 11 H 0.000000 12 H 5.004527 0.000000 13 C 2.119720 3.459581 0.000000 14 C 3.496348 2.209072 1.500658 0.000000 15 H 4.066096 2.742478 2.126008 1.113093 0.000000 16 H 4.186076 2.402793 2.140725 1.113654 1.765128 17 H 2.480140 4.306247 1.088449 2.190777 2.576851 18 O 6.201099 2.689123 5.080958 4.017906 3.946759 19 O 5.399357 4.146522 4.963246 4.504305 4.346886 20 C 6.300395 3.823144 5.633753 4.878859 4.829200 21 H 4.288821 4.083352 3.639103 3.405543 2.958951 22 H 5.707575 2.352287 4.076887 2.793309 2.304292 23 H 7.304320 4.712134 6.606501 5.793627 5.606026 24 H 6.255459 3.950446 5.814528 5.178006 5.349701 16 17 18 19 20 16 H 0.000000 17 H 2.441966 0.000000 18 O 4.663625 6.036178 0.000000 19 O 5.499412 5.926710 2.332478 0.000000 20 C 5.702051 6.647080 1.453502 1.457872 0.000000 21 H 4.469148 4.395109 3.329876 2.061467 3.259775 22 H 3.316835 4.793355 2.067554 3.306922 3.239920 23 H 6.590066 7.583882 2.077558 2.083400 1.098433 24 H 5.971411 6.881134 2.093837 2.073412 1.095345 21 22 23 24 21 H 0.000000 22 H 2.912252 0.000000 23 H 3.876801 3.773987 0.000000 24 H 3.916252 3.987362 1.860226 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699754 0.471032 1.291891 2 6 0 0.646392 -0.919933 0.765369 3 6 0 2.586871 0.931814 -0.328431 4 6 0 1.361666 1.489686 0.345996 5 1 0 -0.328746 0.798830 1.565405 6 1 0 1.269990 0.455568 2.249477 7 1 0 0.629317 1.808249 -0.422127 8 1 0 1.618851 2.407417 0.909551 9 6 0 -1.179210 -1.043754 -0.402154 10 6 0 -1.133791 0.073176 -1.229685 11 1 0 3.341808 1.654334 -0.630151 12 1 0 0.205843 -1.659784 1.425970 13 6 0 2.729873 -0.373928 -0.560117 14 6 0 1.709111 -1.403297 -0.172278 15 1 0 1.250827 -1.800340 -1.105717 16 1 0 2.228586 -2.275916 0.284784 17 1 0 3.614015 -0.774329 -1.052759 18 8 0 -2.205253 -0.854390 0.548850 19 8 0 -2.020584 1.044862 -0.792490 20 6 0 -2.772648 0.462749 0.312470 21 1 0 -0.509220 0.390352 -2.032266 22 1 0 -0.971464 -2.083044 -0.566027 23 1 0 -3.815321 0.334490 -0.008368 24 1 0 -2.615895 1.095127 1.192985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1072406 0.7740864 0.7072746 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 377.0781121828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002295 0.000027 0.001511 Ang= 0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0396 S= 0.6356 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.390689964168E-01 A.U. after 22 cycles NFock= 21 Conv=0.83D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0415 S= 0.6364 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0415, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051288 -0.000066755 0.002996226 2 6 0.001029366 0.000091910 -0.001501587 3 6 -0.005863822 -0.000492996 0.003356799 4 6 0.003021991 -0.000691448 -0.000377937 5 1 0.001822167 0.002482969 -0.000059158 6 1 -0.000146296 -0.000148407 -0.000036981 7 1 -0.000512060 0.001095325 -0.001186988 8 1 0.000054285 -0.000267189 0.000021796 9 6 -0.001149551 0.000626119 0.000560619 10 6 0.000868377 0.000866121 -0.001437186 11 1 -0.000953613 -0.000264845 0.000931529 12 1 -0.000063168 -0.000107258 -0.000001807 13 6 0.001690117 -0.001184250 -0.001790143 14 6 -0.000460945 -0.000701337 -0.000880108 15 1 -0.000200857 -0.000375264 -0.000160954 16 1 0.000183177 -0.000096878 0.000194795 17 1 0.000175209 0.000003714 -0.000325003 18 8 0.000181818 0.000083103 0.000257911 19 8 -0.000411947 0.000756096 -0.000408597 20 6 -0.000211640 -0.000306719 -0.000238310 21 1 0.000104719 -0.000186884 -0.000405733 22 1 -0.000198988 0.000122291 0.000060194 23 1 -0.000008795 -0.000101439 0.000008345 24 1 0.000999168 -0.001135979 0.000422276 ------------------------------------------------------------------- Cartesian Forces: Max 0.005863822 RMS 0.001185675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004140954 RMS 0.000580327 Search for a saddle point. Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05737 -0.00169 0.00087 0.00205 0.00225 Eigenvalues --- 0.00521 0.00621 0.00842 0.01020 0.01209 Eigenvalues --- 0.01459 0.01523 0.01594 0.01743 0.01951 Eigenvalues --- 0.02131 0.02295 0.02451 0.02708 0.02880 Eigenvalues --- 0.03117 0.03190 0.03242 0.03546 0.03719 Eigenvalues --- 0.03812 0.04165 0.04192 0.04352 0.04543 Eigenvalues --- 0.05012 0.05344 0.05623 0.06236 0.06450 Eigenvalues --- 0.06939 0.07726 0.08381 0.09690 0.10253 Eigenvalues --- 0.11230 0.14082 0.17819 0.18648 0.21736 Eigenvalues --- 0.21994 0.22656 0.23637 0.24329 0.25099 Eigenvalues --- 0.25448 0.25899 0.26024 0.26301 0.26361 Eigenvalues --- 0.27248 0.27556 0.28223 0.29688 0.30781 Eigenvalues --- 0.31623 0.32600 0.33670 0.38068 0.44767 Eigenvalues --- 0.55516 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 0.82234 0.19070 0.13005 -0.11706 0.10609 D79 R14 D6 D3 A27 1 0.10493 0.09830 -0.09400 -0.08738 -0.08688 RFO step: Lambda0=7.814779182D-06 Lambda=-1.81630095D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.05221303 RMS(Int)= 0.00376014 Iteration 2 RMS(Cart)= 0.00244962 RMS(Int)= 0.00133363 Iteration 3 RMS(Cart)= 0.00003206 RMS(Int)= 0.00133341 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00133341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81237 0.00221 0.00000 0.01275 0.01168 2.82405 R2 2.90950 -0.00101 0.00000 -0.01002 -0.01147 2.89804 R3 2.10437 -0.00184 0.00000 -0.02134 -0.02225 2.08213 R4 2.10633 -0.00006 0.00000 0.00033 0.00033 2.10665 R5 4.10173 0.00102 0.00000 0.00066 -0.00116 4.10058 R6 2.05090 0.00011 0.00000 0.00075 0.00075 2.05165 R7 2.82967 -0.00057 0.00000 -0.00090 -0.00040 2.82927 R8 2.84540 -0.00414 0.00000 -0.03711 -0.03798 2.80743 R9 7.41410 -0.00104 0.00000 0.17623 0.17717 7.59126 R10 2.05538 -0.00044 0.00000 -0.00055 -0.00055 2.05483 R11 2.52057 0.00330 0.00000 0.02126 0.02198 2.54255 R12 2.09396 0.00118 0.00000 0.01571 0.01654 2.11050 R13 2.09237 -0.00007 0.00000 -0.00011 -0.00011 2.09226 R14 4.41466 0.00043 0.00000 0.00463 0.00469 4.41935 R15 6.98139 -0.00037 0.00000 0.14195 0.14155 7.12294 R16 2.62829 0.00002 0.00000 0.00681 0.00636 2.63464 R17 2.66782 -0.00019 0.00000 -0.00072 -0.00149 2.66633 R18 2.02663 -0.00019 0.00000 0.00064 0.00064 2.02727 R19 2.61965 0.00029 0.00000 0.00058 0.00206 2.62171 R20 2.01309 0.00003 0.00000 -0.00211 -0.00211 2.01098 R21 2.83583 0.00014 0.00000 0.00979 0.01063 2.84646 R22 2.05687 0.00032 0.00000 -0.00115 -0.00115 2.05572 R23 2.10344 0.00018 0.00000 -0.00010 -0.00010 2.10334 R24 2.10450 0.00016 0.00000 -0.00097 -0.00097 2.10353 R25 2.74672 -0.00054 0.00000 -0.00128 -0.00241 2.74432 R26 2.75498 0.00071 0.00000 0.01351 0.01576 2.77074 R27 2.07574 0.00002 0.00000 -0.00105 -0.00105 2.07469 R28 2.06990 0.00096 0.00000 0.00825 0.00981 2.07971 A1 2.00032 -0.00004 0.00000 -0.00044 -0.00095 1.99937 A2 1.90594 -0.00028 0.00000 0.01341 0.01699 1.92293 A3 1.88528 0.00018 0.00000 -0.00377 -0.00427 1.88101 A4 1.93179 0.00006 0.00000 -0.01303 -0.01819 1.91360 A5 1.89341 0.00015 0.00000 0.00463 0.00564 1.89905 A6 1.83960 -0.00006 0.00000 -0.00076 0.00114 1.84074 A7 1.84811 0.00003 0.00000 0.04500 0.04471 1.89283 A8 2.02234 -0.00015 0.00000 -0.01031 -0.00985 2.01250 A9 2.09185 0.00047 0.00000 -0.00029 -0.00141 2.09044 A10 1.51787 0.00020 0.00000 0.00109 0.00026 1.51813 A11 1.81490 -0.00033 0.00000 -0.03209 -0.03122 1.78369 A12 2.03665 -0.00031 0.00000 0.00267 0.00357 2.04021 A13 0.94261 0.00089 0.00000 -0.01098 -0.01218 0.93043 A14 2.02964 -0.00091 0.00000 -0.01440 -0.01292 2.01672 A15 2.12674 0.00096 0.00000 0.01215 0.01080 2.13754 A16 2.40370 -0.00043 0.00000 0.03167 0.03227 2.43597 A17 1.41773 0.00016 0.00000 -0.00202 -0.00179 1.41594 A18 2.12669 -0.00005 0.00000 0.00235 0.00220 2.12889 A19 1.96045 -0.00007 0.00000 -0.03189 -0.03183 1.92862 A20 1.90917 0.00063 0.00000 0.02756 0.02651 1.93567 A21 1.91298 -0.00029 0.00000 0.00403 0.00454 1.91752 A22 1.91114 -0.00060 0.00000 -0.01920 -0.01915 1.89199 A23 1.92417 0.00022 0.00000 0.02067 0.02105 1.94522 A24 1.84217 0.00013 0.00000 0.00109 0.00100 1.84317 A25 2.69611 0.00014 0.00000 -0.05523 -0.05939 2.63673 A26 1.79467 -0.00094 0.00000 -0.07120 -0.07134 1.72333 A27 1.82014 0.00050 0.00000 0.02239 0.02282 1.84295 A28 1.81449 -0.00050 0.00000 -0.01449 -0.01580 1.79870 A29 1.54534 -0.00029 0.00000 0.00231 0.00257 1.54791 A30 1.89317 0.00022 0.00000 0.01017 0.01066 1.90383 A31 2.31992 -0.00008 0.00000 -0.01405 -0.01409 2.30583 A32 1.95380 -0.00005 0.00000 -0.00424 -0.00459 1.94921 A33 1.64090 -0.00036 0.00000 -0.04745 -0.04776 1.59314 A34 1.96146 -0.00086 0.00000 0.01181 0.01100 1.97246 A35 1.10616 0.00091 0.00000 0.05565 0.05604 1.16220 A36 1.93303 -0.00017 0.00000 -0.00886 -0.00921 1.92382 A37 2.35536 0.00027 0.00000 0.00210 0.00221 2.35756 A38 1.98664 -0.00014 0.00000 0.00868 0.00883 1.99547 A39 2.15758 -0.00040 0.00000 -0.00829 -0.00971 2.14787 A40 2.12448 0.00036 0.00000 0.00444 0.00509 2.12957 A41 2.00113 0.00004 0.00000 0.00387 0.00449 2.00562 A42 2.00773 -0.00108 0.00000 -0.02456 -0.02543 1.98230 A43 1.92630 0.00015 0.00000 0.00368 0.00331 1.92960 A44 1.90391 0.00019 0.00000 0.00792 0.00876 1.91268 A45 1.88389 0.00061 0.00000 0.00559 0.00532 1.88921 A46 1.90314 0.00032 0.00000 0.00867 0.00947 1.91261 A47 1.83043 -0.00010 0.00000 0.00099 0.00082 1.83125 A48 1.87099 0.00011 0.00000 -0.00466 -0.00468 1.86631 A49 1.86414 -0.00020 0.00000 0.00330 0.00218 1.86632 A50 1.85846 0.00004 0.00000 0.00148 0.00101 1.85947 A51 1.88834 0.00001 0.00000 0.00706 0.00651 1.89486 A52 1.91407 -0.00029 0.00000 -0.02562 -0.02519 1.88888 A53 1.89117 -0.00010 0.00000 -0.00700 -0.00647 1.88470 A54 1.88066 0.00021 0.00000 0.01788 0.01791 1.89857 A55 2.02423 0.00013 0.00000 0.00609 0.00604 2.03028 A56 0.69848 0.00010 0.00000 -0.00804 -0.01034 0.68814 A57 1.76709 0.00056 0.00000 0.08020 0.07885 1.84594 A58 1.45626 0.00030 0.00000 0.01715 0.01781 1.47407 D1 -1.51915 0.00039 0.00000 0.02506 0.02424 -1.49491 D2 3.11624 0.00019 0.00000 0.00424 0.00471 3.12095 D3 0.52190 0.00028 0.00000 0.01849 0.01793 0.53983 D4 0.65925 0.00021 0.00000 0.01817 0.01294 0.67219 D5 -0.98854 0.00001 0.00000 -0.00264 -0.00659 -0.99513 D6 2.70031 0.00010 0.00000 0.01160 0.00663 2.70693 D7 2.65142 0.00010 0.00000 0.02216 0.02077 2.67219 D8 1.00363 -0.00010 0.00000 0.00135 0.00123 1.00486 D9 -1.59071 -0.00002 0.00000 0.01559 0.01445 -1.57626 D10 -0.71732 -0.00016 0.00000 -0.07287 -0.07232 -0.78964 D11 1.40861 -0.00053 0.00000 -0.09927 -0.09966 1.30895 D12 -2.86260 -0.00018 0.00000 -0.08028 -0.08054 -2.94314 D13 -2.88204 0.00020 0.00000 -0.07997 -0.07965 -2.96169 D14 -0.75610 -0.00017 0.00000 -0.10638 -0.10700 -0.86310 D15 1.25587 0.00018 0.00000 -0.08738 -0.08787 1.16800 D16 1.39081 0.00015 0.00000 -0.07460 -0.07430 1.31651 D17 -2.76644 -0.00021 0.00000 -0.10100 -0.10164 -2.86808 D18 -0.75447 0.00013 0.00000 -0.08201 -0.08252 -0.83699 D19 -0.84605 0.00040 0.00000 0.18418 0.18345 -0.66260 D20 1.37180 0.00018 0.00000 0.18409 0.18143 1.55323 D21 -2.86764 0.00035 0.00000 0.18258 0.17964 -2.68800 D22 0.85901 0.00012 0.00000 -0.02568 -0.02689 0.83212 D23 -1.12352 -0.00012 0.00000 -0.03984 -0.04106 -1.16458 D24 -3.08291 0.00004 0.00000 -0.03498 -0.03583 -3.11874 D25 2.88457 0.00003 0.00000 -0.03250 -0.03308 2.85148 D26 0.90204 -0.00022 0.00000 -0.04666 -0.04725 0.85479 D27 -1.05735 -0.00005 0.00000 -0.04180 -0.04202 -1.09937 D28 -1.36065 -0.00027 0.00000 -0.03159 -0.03118 -1.39183 D29 2.94000 -0.00051 0.00000 -0.04575 -0.04534 2.89466 D30 0.98062 -0.00034 0.00000 -0.04089 -0.04012 0.94050 D31 -0.05302 -0.00002 0.00000 0.06594 0.06524 0.01222 D32 -2.18952 -0.00015 0.00000 0.07371 0.07414 -2.11538 D33 2.09135 -0.00022 0.00000 0.06599 0.06626 2.15762 D34 2.00511 0.00004 0.00000 0.09889 0.09772 2.10282 D35 -0.13140 -0.00009 0.00000 0.10666 0.10661 -0.02478 D36 -2.13371 -0.00016 0.00000 0.09894 0.09874 -2.03497 D37 -2.64303 0.00002 0.00000 0.08423 0.08274 -2.56029 D38 1.50365 -0.00012 0.00000 0.09199 0.09164 1.59529 D39 -0.49866 -0.00018 0.00000 0.08427 0.08376 -0.41490 D40 1.31671 0.00028 0.00000 0.01281 0.01112 1.32783 D41 -0.80810 -0.00005 0.00000 0.01261 0.01135 -0.79675 D42 -2.82750 0.00002 0.00000 0.01063 0.00952 -2.81799 D43 -2.67333 0.00026 0.00000 0.05943 0.05856 -2.61478 D44 1.48504 -0.00008 0.00000 0.05923 0.05879 1.54383 D45 -0.53436 -0.00001 0.00000 0.05725 0.05696 -0.47741 D46 0.48437 0.00012 0.00000 0.05205 0.05111 0.53548 D47 -1.64044 -0.00022 0.00000 0.05185 0.05134 -1.58910 D48 2.62334 -0.00015 0.00000 0.04987 0.04951 2.67285 D49 -1.62736 0.00040 0.00000 -0.04434 -0.04591 -1.67327 D50 0.36930 -0.00018 0.00000 -0.07405 -0.07633 0.29297 D51 2.22624 0.00025 0.00000 -0.05310 -0.05370 2.17255 D52 3.07016 0.00063 0.00000 0.01383 0.01421 3.08436 D53 -1.21638 0.00005 0.00000 -0.01588 -0.01621 -1.23258 D54 0.64057 0.00049 0.00000 0.00508 0.00643 0.64700 D55 0.82548 0.00079 0.00000 -0.00898 -0.01065 0.81483 D56 2.82213 0.00021 0.00000 -0.03869 -0.04107 2.78107 D57 -1.60410 0.00064 0.00000 -0.01773 -0.01843 -1.62254 D58 -0.00726 0.00028 0.00000 0.03066 0.03063 0.02337 D59 3.13560 0.00018 0.00000 0.01073 0.01082 -3.13676 D60 -0.65754 -0.00030 0.00000 0.06366 0.06482 -0.59273 D61 2.48532 -0.00041 0.00000 0.04373 0.04501 2.53032 D62 -3.13185 0.00014 0.00000 0.02301 0.02284 -3.10901 D63 0.01101 0.00004 0.00000 0.00308 0.00303 0.01404 D64 0.39865 -0.00003 0.00000 0.02343 0.02254 0.42119 D65 2.55399 -0.00010 0.00000 -0.01083 -0.01256 2.54144 D66 -1.65820 -0.00008 0.00000 0.00431 0.00294 -1.65527 D67 -0.90672 -0.00024 0.00000 -0.11264 -0.10816 -1.01488 D68 0.23282 -0.00042 0.00000 -0.20153 -0.20204 0.03077 D69 -0.09782 0.00001 0.00000 0.02422 0.02640 -0.07142 D70 -2.12677 -0.00045 0.00000 -0.09506 -0.09517 -2.22194 D71 0.18071 -0.00083 0.00000 0.00590 0.00626 0.18696 D72 -1.83995 0.00032 0.00000 0.01679 0.01718 -1.82277 D73 1.15151 -0.00002 0.00000 0.03491 0.03533 1.18684 D74 2.10648 -0.00108 0.00000 0.00369 0.00324 2.10972 D75 0.08583 0.00007 0.00000 0.01458 0.01416 0.09999 D76 3.07728 -0.00027 0.00000 0.03270 0.03231 3.10960 D77 -1.59241 -0.00088 0.00000 -0.01352 -0.01352 -1.60593 D78 2.67012 0.00028 0.00000 -0.00263 -0.00260 2.66753 D79 -0.62161 -0.00006 0.00000 0.01549 0.01555 -0.60605 D80 1.89209 0.00025 0.00000 -0.01966 -0.01961 1.87248 D81 -0.03750 -0.00017 0.00000 -0.04229 -0.04222 -0.07972 D82 -2.74834 -0.00030 0.00000 -0.02438 -0.02459 -2.77293 D83 -1.90743 0.00101 0.00000 0.07469 0.07608 -1.83135 D84 -0.09728 0.00008 0.00000 0.01956 0.02012 -0.07716 D85 -3.12290 0.00031 0.00000 0.00581 0.00631 -3.11659 D86 -0.22686 -0.00016 0.00000 -0.09217 -0.09084 -0.31771 D87 1.93227 -0.00025 0.00000 -0.10022 -0.10007 1.83220 D88 -2.37165 0.00011 0.00000 -0.09182 -0.09149 -2.46314 D89 2.91354 -0.00006 0.00000 -0.07351 -0.07232 2.84122 D90 -1.21051 -0.00015 0.00000 -0.08157 -0.08155 -1.29206 D91 0.76876 0.00020 0.00000 -0.07317 -0.07297 0.69579 D92 -0.02059 0.00020 0.00000 0.05282 0.05275 0.03216 D93 2.00908 0.00011 0.00000 0.04891 0.04896 2.05805 D94 -2.05083 0.00007 0.00000 0.04396 0.04392 -2.00691 D95 0.07082 -0.00016 0.00000 -0.04382 -0.04434 0.02648 D96 -1.95696 -0.00015 0.00000 -0.04934 -0.04924 -2.00620 D97 2.12331 -0.00038 0.00000 -0.06391 -0.06422 2.05909 D98 0.87969 -0.00001 0.00000 0.02838 0.03201 0.91169 D99 1.50831 0.00000 0.00000 -0.00975 -0.01173 1.49658 D100 -1.13649 -0.00002 0.00000 0.03028 0.03452 -1.10197 D101 -0.50787 -0.00002 0.00000 -0.00785 -0.00922 -0.51708 D102 3.02452 -0.00014 0.00000 0.02153 0.02478 3.04931 D103 -2.63004 -0.00014 0.00000 -0.01660 -0.01895 -2.64899 Item Value Threshold Converged? Maximum Force 0.004141 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.173184 0.001800 NO RMS Displacement 0.052872 0.001200 NO Predicted change in Energy=-1.057719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745036 -0.268639 1.363705 2 6 0 0.916590 -0.990818 0.066662 3 6 0 2.201640 1.545740 0.502784 4 6 0 0.975011 1.245567 1.285320 5 1 0 -0.254278 -0.470316 1.781664 6 1 0 1.466101 -0.704353 2.093762 7 1 0 0.110531 1.755104 0.795065 8 1 0 1.031646 1.670856 2.305989 9 6 0 -0.960166 -0.907293 -1.019349 10 6 0 -1.366525 0.425194 -0.963454 11 1 0 2.731252 2.450986 0.789859 12 1 0 0.776253 -2.066432 0.112258 13 6 0 2.627955 0.759131 -0.502082 14 6 0 1.891662 -0.477380 -0.946835 15 1 0 1.374841 -0.249164 -1.905831 16 1 0 2.623722 -1.277124 -1.198976 17 1 0 3.529833 0.983665 -1.067412 18 8 0 -1.824717 -1.687007 -0.222220 19 8 0 -2.399451 0.573711 -0.049260 20 6 0 -2.738706 -0.768529 0.433518 21 1 0 -1.009164 1.339787 -1.373653 22 1 0 -0.506885 -1.489116 -1.798375 23 1 0 -3.760806 -0.998556 0.105285 24 1 0 -2.552528 -0.812799 1.517287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494421 0.000000 3 C 2.480897 2.876749 0.000000 4 C 1.533575 2.547540 1.485626 0.000000 5 H 1.101813 2.140814 3.425135 2.168355 0.000000 6 H 1.114794 2.119708 2.852218 2.167241 1.764053 7 H 2.195788 2.953031 2.121791 1.116828 2.461496 8 H 2.175243 3.480277 2.153158 1.107178 2.552084 9 C 2.999090 2.169933 4.281504 3.700165 2.921455 10 C 3.218038 2.877298 4.017123 3.348551 3.094302 11 H 3.416243 3.957529 1.087369 2.186984 4.293143 12 H 2.190697 1.085688 3.902823 3.519221 2.529129 13 C 2.843036 2.512879 1.345457 2.482670 3.877409 14 C 2.587840 1.497184 2.508086 2.965014 3.471284 15 H 3.329700 2.156566 3.115558 3.546482 4.037395 16 H 3.333742 2.144321 3.323056 3.905630 4.221142 17 H 3.903036 3.466085 2.132027 3.482966 4.954875 18 O 3.336249 2.843043 5.214195 4.325638 2.821731 19 O 3.548777 3.668421 4.734937 3.690459 3.007331 20 C 3.640274 3.680378 5.455974 4.309738 2.842325 21 H 3.627311 3.348844 3.724607 3.319031 3.715152 22 H 3.613257 2.398530 4.673520 4.379918 3.730743 23 H 4.734872 4.677561 6.494783 5.371828 3.922374 24 H 3.345688 3.764410 5.403151 4.090747 2.338620 6 7 8 9 10 6 H 0.000000 7 H 3.094046 0.000000 8 H 2.423924 1.771565 0.000000 9 C 3.952141 3.395121 4.655324 0.000000 10 C 4.318127 2.653817 4.241716 1.394193 0.000000 11 H 3.641008 2.711542 2.407471 5.308281 4.895888 12 H 2.501501 3.938725 4.341083 2.374719 3.457869 13 C 3.198452 3.001996 3.356294 3.989881 4.034880 14 C 3.078611 3.345240 3.991917 2.884962 3.380932 15 H 4.026447 3.593106 4.641518 2.582875 2.976226 16 H 3.536987 4.414379 4.848719 3.607395 4.344587 17 H 4.135386 3.969328 4.253587 4.872179 4.929201 18 O 4.142326 4.077767 5.081918 1.410963 2.284899 19 O 4.600922 2.899755 4.303876 2.281662 1.387351 20 C 4.521165 3.823296 4.865418 2.300713 2.293335 21 H 4.725296 2.475791 4.220696 2.275368 1.064167 22 H 4.433651 4.199060 5.403545 1.072783 2.258464 23 H 5.600103 4.800592 5.910706 3.019389 2.983596 24 H 4.061215 3.769299 4.431353 2.996509 3.015511 11 12 13 14 15 11 H 0.000000 12 H 4.968726 0.000000 13 C 2.131234 3.433660 0.000000 14 C 3.506614 2.211539 1.506284 0.000000 15 H 4.049371 2.780910 2.134822 1.113041 0.000000 16 H 4.226799 2.399060 2.152211 1.113139 1.765234 17 H 2.498043 4.275151 1.087840 2.198362 2.620458 18 O 6.237319 2.649695 5.088045 3.974888 3.890901 19 O 5.527422 4.132981 5.051162 4.508223 4.285937 20 C 6.357098 3.760677 5.657751 4.840501 4.760627 21 H 4.461643 4.122860 3.784896 3.449501 2.914010 22 H 5.719169 2.372816 4.069670 2.738934 2.256085 23 H 7.383414 4.661042 6.653918 5.773125 5.566062 24 H 6.252982 3.824458 5.778081 5.092664 5.240196 16 17 18 19 20 16 H 0.000000 17 H 2.439162 0.000000 18 O 4.572818 6.043016 0.000000 19 O 5.475372 6.030016 2.339034 0.000000 20 C 5.628441 6.679637 1.452229 1.466212 0.000000 21 H 4.480692 4.563233 3.339522 2.067314 3.271419 22 H 3.194514 4.789994 2.064003 3.300979 3.237533 23 H 6.522339 7.645772 2.080785 2.085472 1.097879 24 H 5.864064 6.848581 2.078421 2.097597 1.100535 21 22 23 24 21 H 0.000000 22 H 2.904370 0.000000 23 H 3.902133 3.801654 0.000000 24 H 3.920859 3.954197 1.867670 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759411 0.541826 1.260412 2 6 0 0.635390 -0.866267 0.775452 3 6 0 2.629799 0.885851 -0.332744 4 6 0 1.417367 1.503614 0.263462 5 1 0 -0.228732 0.931193 1.553600 6 1 0 1.363127 0.527084 2.197469 7 1 0 0.712507 1.765194 -0.562404 8 1 0 1.656012 2.460979 0.765799 9 6 0 -1.195364 -1.037028 -0.376847 10 6 0 -1.189994 0.048293 -1.251960 11 1 0 3.417076 1.579213 -0.618780 12 1 0 0.189393 -1.562033 1.479523 13 6 0 2.747290 -0.441546 -0.518400 14 6 0 1.656529 -1.419900 -0.169178 15 1 0 1.173538 -1.755224 -1.114238 16 1 0 2.106339 -2.340766 0.265281 17 1 0 3.640442 -0.886451 -0.951685 18 8 0 -2.201687 -0.842678 0.592873 19 8 0 -2.078500 1.020471 -0.815878 20 6 0 -2.766605 0.474400 0.358046 21 1 0 -0.605470 0.334472 -2.093912 22 1 0 -0.978904 -2.077911 -0.520279 23 1 0 -3.828761 0.359213 0.105274 24 1 0 -2.538005 1.107234 1.228931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1109885 0.7624147 0.6982627 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 376.3016907144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.016212 -0.005120 0.004836 Ang= 2.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0415 S= 0.6364 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.385122811671E-01 A.U. after 23 cycles NFock= 22 Conv=0.99D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0465 S= 0.6386 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0465, after 0.7543 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001325774 -0.002730147 -0.000512977 2 6 -0.000811746 -0.000555253 0.000466906 3 6 0.011248028 -0.002659804 -0.012084774 4 6 -0.005724960 0.000206344 0.000477265 5 1 -0.003475106 -0.000909373 0.000815731 6 1 0.000135763 0.000027556 -0.000076256 7 1 0.000092458 -0.002487000 0.001636154 8 1 0.000056800 0.000034067 -0.000046353 9 6 -0.000053555 0.000883092 -0.000037551 10 6 -0.000600441 -0.003796515 0.002118215 11 1 0.001271402 -0.000098349 -0.000541359 12 1 -0.000305263 0.000040111 -0.000240190 13 6 -0.004187614 0.005052156 0.005086149 14 6 0.002202132 0.002884501 0.002572540 15 1 0.000585201 0.000305640 0.000179911 16 1 -0.000042832 0.000505258 0.000466135 17 1 -0.000513805 0.000138021 0.000518780 18 8 0.000437322 0.002672896 -0.001081271 19 8 -0.000510020 -0.002709807 0.001603574 20 6 0.001588979 0.001731110 0.000447882 21 1 -0.000016902 -0.000077472 0.000147199 22 1 -0.000053016 -0.000122423 -0.000145442 23 1 0.000410228 0.000020197 0.000061205 24 1 -0.000407279 0.001645195 -0.001831476 ------------------------------------------------------------------- Cartesian Forces: Max 0.012084774 RMS 0.002606101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010592506 RMS 0.001278557 Search for a saddle point. Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.05733 -0.00253 0.00108 0.00207 0.00223 Eigenvalues --- 0.00531 0.00624 0.00855 0.01022 0.01208 Eigenvalues --- 0.01455 0.01526 0.01586 0.01742 0.01954 Eigenvalues --- 0.02127 0.02246 0.02440 0.02701 0.02870 Eigenvalues --- 0.03106 0.03188 0.03242 0.03532 0.03718 Eigenvalues --- 0.03809 0.04161 0.04230 0.04416 0.04587 Eigenvalues --- 0.05005 0.05324 0.05674 0.06237 0.06434 Eigenvalues --- 0.06939 0.07692 0.08223 0.09621 0.10271 Eigenvalues --- 0.11069 0.14058 0.17709 0.18566 0.21657 Eigenvalues --- 0.21931 0.22591 0.23545 0.24273 0.25093 Eigenvalues --- 0.25449 0.25888 0.26019 0.26297 0.26330 Eigenvalues --- 0.27223 0.27512 0.28123 0.29687 0.30633 Eigenvalues --- 0.31660 0.32407 0.33437 0.37971 0.44641 Eigenvalues --- 0.55564 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.82132 0.19176 0.12866 -0.11844 0.10491 D77 R14 D6 D3 A27 1 0.10369 0.09802 -0.09360 -0.08808 -0.08681 RFO step: Lambda0=3.507010531D-08 Lambda=-3.13209300D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.04521959 RMS(Int)= 0.00242078 Iteration 2 RMS(Cart)= 0.00213608 RMS(Int)= 0.00082194 Iteration 3 RMS(Cart)= 0.00001363 RMS(Int)= 0.00082187 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00082187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82405 -0.00225 0.00000 -0.01015 -0.01103 2.81301 R2 2.89804 0.00110 0.00000 0.02226 0.02338 2.92142 R3 2.08213 0.00200 0.00000 0.01351 0.01518 2.09731 R4 2.10665 0.00003 0.00000 0.00006 0.00006 2.10672 R5 4.10058 -0.00068 0.00000 -0.00406 -0.00333 4.09725 R6 2.05165 -0.00001 0.00000 -0.00096 -0.00096 2.05070 R7 2.82927 0.00173 0.00000 0.01037 0.01038 2.83964 R8 2.80743 0.00845 0.00000 0.03801 0.03877 2.84620 R9 7.59126 0.00122 0.00000 0.15652 0.15563 7.74689 R10 2.05483 0.00039 0.00000 -0.00177 -0.00177 2.05306 R11 2.54255 -0.01059 0.00000 -0.02586 -0.02584 2.51671 R12 2.11050 -0.00180 0.00000 -0.01258 -0.01242 2.09808 R13 2.09226 -0.00003 0.00000 -0.00279 -0.00279 2.08947 R14 4.41935 -0.00165 0.00000 -0.14856 -0.14733 4.27202 R15 7.12294 -0.00056 0.00000 0.14229 0.14083 7.26377 R16 2.63464 -0.00305 0.00000 -0.00962 -0.00910 2.62555 R17 2.66633 -0.00142 0.00000 0.00362 0.00457 2.67090 R18 2.02727 0.00015 0.00000 0.00054 0.00054 2.02781 R19 2.62171 0.00003 0.00000 -0.00253 -0.00366 2.61806 R20 2.01098 -0.00013 0.00000 0.00086 0.00086 2.01184 R21 2.84646 -0.00166 0.00000 -0.01043 -0.01026 2.83620 R22 2.05572 -0.00067 0.00000 -0.00081 -0.00081 2.05491 R23 2.10334 -0.00036 0.00000 0.00131 0.00131 2.10465 R24 2.10353 -0.00050 0.00000 -0.00226 -0.00226 2.10127 R25 2.74432 0.00009 0.00000 0.00466 0.00577 2.75008 R26 2.77074 -0.00325 0.00000 -0.01406 -0.01498 2.75576 R27 2.07469 -0.00040 0.00000 -0.00068 -0.00068 2.07401 R28 2.07971 -0.00220 0.00000 -0.00706 -0.00687 2.07284 A1 1.99937 -0.00187 0.00000 -0.01839 -0.01957 1.97980 A2 1.92293 0.00122 0.00000 0.00358 0.00091 1.92384 A3 1.88101 0.00010 0.00000 0.00162 0.00258 1.88358 A4 1.91360 0.00043 0.00000 0.01499 0.01919 1.93279 A5 1.89905 0.00035 0.00000 -0.00447 -0.00491 1.89414 A6 1.84074 -0.00010 0.00000 0.00405 0.00296 1.84370 A7 1.89283 -0.00044 0.00000 -0.01670 -0.01777 1.87506 A8 2.01250 0.00007 0.00000 0.00995 0.00953 2.02202 A9 2.09044 -0.00106 0.00000 -0.01150 -0.01073 2.07970 A10 1.51813 -0.00027 0.00000 -0.00867 -0.00775 1.51038 A11 1.78369 0.00108 0.00000 0.03021 0.03041 1.81409 A12 2.04021 0.00090 0.00000 -0.00080 -0.00113 2.03908 A13 0.93043 -0.00139 0.00000 -0.06018 -0.05990 0.87053 A14 2.01672 0.00101 0.00000 0.01776 0.02013 2.03685 A15 2.13754 -0.00063 0.00000 -0.01698 -0.01796 2.11958 A16 2.43597 0.00027 0.00000 0.03475 0.03402 2.46999 A17 1.41594 0.00068 0.00000 0.02158 0.02052 1.43646 A18 2.12889 -0.00038 0.00000 -0.00069 -0.00213 2.12676 A19 1.92862 0.00094 0.00000 0.01359 0.01422 1.94285 A20 1.93567 -0.00077 0.00000 -0.02326 -0.02258 1.91310 A21 1.91752 -0.00035 0.00000 -0.00242 -0.00311 1.91441 A22 1.89199 0.00015 0.00000 0.01135 0.01010 1.90209 A23 1.94522 -0.00016 0.00000 -0.00292 -0.00249 1.94273 A24 1.84317 0.00014 0.00000 0.00278 0.00286 1.84603 A25 2.63673 -0.00061 0.00000 0.05138 0.05004 2.68676 A26 1.72333 0.00113 0.00000 -0.03957 -0.03971 1.68362 A27 1.84295 -0.00033 0.00000 0.00177 0.00100 1.84395 A28 1.79870 0.00033 0.00000 -0.00569 -0.00483 1.79387 A29 1.54791 0.00063 0.00000 0.00348 0.00346 1.55137 A30 1.90383 -0.00046 0.00000 -0.01055 -0.01091 1.89292 A31 2.30583 -0.00019 0.00000 0.00788 0.00784 2.31366 A32 1.94921 0.00036 0.00000 0.00274 0.00321 1.95242 A33 1.59314 0.00026 0.00000 -0.01985 -0.01975 1.57339 A34 1.97246 0.00161 0.00000 0.02585 0.02472 1.99718 A35 1.16220 -0.00142 0.00000 0.01508 0.01569 1.17789 A36 1.92382 0.00050 0.00000 0.01023 0.01065 1.93447 A37 2.35756 -0.00076 0.00000 0.00149 0.00164 2.35920 A38 1.99547 0.00031 0.00000 -0.00967 -0.01043 1.98504 A39 2.14787 0.00018 0.00000 -0.01016 -0.01015 2.13771 A40 2.12957 -0.00042 0.00000 0.00529 0.00527 2.13484 A41 2.00562 0.00024 0.00000 0.00498 0.00496 2.01058 A42 1.98230 0.00280 0.00000 0.02849 0.02848 2.01078 A43 1.92960 -0.00046 0.00000 -0.00939 -0.00909 1.92052 A44 1.91268 -0.00063 0.00000 -0.00467 -0.00493 1.90775 A45 1.88921 -0.00164 0.00000 -0.01494 -0.01484 1.87436 A46 1.91261 -0.00071 0.00000 -0.00558 -0.00568 1.90692 A47 1.83125 0.00044 0.00000 0.00402 0.00394 1.83519 A48 1.86631 0.00039 0.00000 0.00282 0.00204 1.86835 A49 1.86632 0.00011 0.00000 -0.00111 -0.00088 1.86544 A50 1.85947 -0.00055 0.00000 -0.00160 -0.00138 1.85809 A51 1.89486 0.00000 0.00000 -0.00353 -0.00314 1.89172 A52 1.88888 0.00112 0.00000 0.01285 0.01285 1.90173 A53 1.88470 0.00005 0.00000 0.00652 0.00612 1.89081 A54 1.89857 -0.00015 0.00000 -0.01662 -0.01711 1.88146 A55 2.03028 -0.00050 0.00000 0.00200 0.00227 2.03255 A56 0.68814 0.00005 0.00000 -0.03115 -0.03127 0.65687 A57 1.84594 -0.00056 0.00000 0.00210 0.00035 1.84629 A58 1.47407 -0.00097 0.00000 -0.00879 -0.00805 1.46603 D1 -1.49491 -0.00083 0.00000 -0.03655 -0.03652 -1.53143 D2 3.12095 -0.00031 0.00000 -0.02172 -0.02191 3.09904 D3 0.53983 -0.00045 0.00000 -0.01750 -0.01757 0.52226 D4 0.67219 -0.00069 0.00000 -0.02757 -0.02502 0.64717 D5 -0.99513 -0.00018 0.00000 -0.01275 -0.01042 -1.00555 D6 2.70693 -0.00031 0.00000 -0.00853 -0.00608 2.70085 D7 2.67219 -0.00013 0.00000 -0.02002 -0.01960 2.65258 D8 1.00486 0.00039 0.00000 -0.00519 -0.00500 0.99986 D9 -1.57626 0.00025 0.00000 -0.00097 -0.00066 -1.57692 D10 -0.78964 0.00077 0.00000 -0.01688 -0.01707 -0.80671 D11 1.30895 0.00108 0.00000 -0.00891 -0.01002 1.29893 D12 -2.94314 0.00057 0.00000 -0.02076 -0.02148 -2.96461 D13 -2.96169 0.00021 0.00000 -0.01988 -0.01878 -2.98047 D14 -0.86310 0.00051 0.00000 -0.01191 -0.01173 -0.87483 D15 1.16800 0.00001 0.00000 -0.02376 -0.02319 1.14481 D16 1.31651 -0.00009 0.00000 -0.03035 -0.03004 1.28647 D17 -2.86808 0.00021 0.00000 -0.02237 -0.02299 -2.89107 D18 -0.83699 -0.00029 0.00000 -0.03423 -0.03444 -0.87143 D19 -0.66260 0.00061 0.00000 0.12855 0.12916 -0.53345 D20 1.55323 -0.00061 0.00000 0.11837 0.11858 1.67181 D21 -2.68800 -0.00004 0.00000 0.12271 0.12407 -2.56393 D22 0.83212 0.00018 0.00000 -0.04739 -0.04700 0.78512 D23 -1.16458 0.00068 0.00000 -0.03406 -0.03335 -1.19793 D24 -3.11874 0.00013 0.00000 -0.03732 -0.03714 3.12731 D25 2.85148 0.00012 0.00000 -0.04155 -0.04119 2.81029 D26 0.85479 0.00061 0.00000 -0.02822 -0.02754 0.82725 D27 -1.09937 0.00006 0.00000 -0.03148 -0.03133 -1.13070 D28 -1.39183 0.00103 0.00000 -0.04271 -0.04251 -1.43434 D29 2.89466 0.00152 0.00000 -0.02938 -0.02886 2.86580 D30 0.94050 0.00098 0.00000 -0.03265 -0.03264 0.90786 D31 0.01222 -0.00062 0.00000 0.03131 0.03175 0.04397 D32 -2.11538 -0.00013 0.00000 0.03748 0.03775 -2.07763 D33 2.15762 -0.00004 0.00000 0.04068 0.04094 2.19856 D34 2.10282 -0.00095 0.00000 0.02681 0.02628 2.12910 D35 -0.02478 -0.00047 0.00000 0.03298 0.03228 0.00750 D36 -2.03497 -0.00037 0.00000 0.03618 0.03547 -1.99950 D37 -2.56029 -0.00048 0.00000 0.03234 0.03286 -2.52743 D38 1.59529 0.00000 0.00000 0.03851 0.03887 1.63416 D39 -0.41490 0.00010 0.00000 0.04171 0.04206 -0.37284 D40 1.32783 0.00023 0.00000 -0.00019 -0.00055 1.32728 D41 -0.79675 0.00050 0.00000 0.01277 0.01193 -0.78481 D42 -2.81799 0.00033 0.00000 0.00426 0.00380 -2.81419 D43 -2.61478 0.00007 0.00000 0.03639 0.03644 -2.57834 D44 1.54383 0.00034 0.00000 0.04935 0.04892 1.59275 D45 -0.47741 0.00017 0.00000 0.04084 0.04078 -0.43663 D46 0.53548 0.00005 0.00000 0.02513 0.02563 0.56111 D47 -1.58910 0.00032 0.00000 0.03809 0.03811 -1.55099 D48 2.67285 0.00015 0.00000 0.02958 0.02997 2.70282 D49 -1.67327 -0.00088 0.00000 -0.07598 -0.07642 -1.74969 D50 0.29297 0.00012 0.00000 -0.06879 -0.06920 0.22377 D51 2.17255 -0.00048 0.00000 -0.08335 -0.08347 2.08907 D52 3.08436 -0.00073 0.00000 -0.00631 -0.00559 3.07877 D53 -1.23258 0.00027 0.00000 0.00087 0.00163 -1.23095 D54 0.64700 -0.00033 0.00000 -0.01368 -0.01265 0.63435 D55 0.81483 -0.00124 0.00000 -0.06256 -0.06261 0.75222 D56 2.78107 -0.00024 0.00000 -0.05537 -0.05539 2.72567 D57 -1.62254 -0.00084 0.00000 -0.06992 -0.06967 -1.69221 D58 0.02337 -0.00027 0.00000 -0.00190 -0.00199 0.02138 D59 -3.13676 -0.00010 0.00000 0.00540 0.00516 -3.13160 D60 -0.59273 0.00042 0.00000 0.04992 0.04956 -0.54316 D61 2.53032 0.00058 0.00000 0.05722 0.05671 2.58704 D62 -3.10901 -0.00029 0.00000 -0.01395 -0.01346 -3.12246 D63 0.01404 -0.00013 0.00000 -0.00666 -0.00631 0.00774 D64 0.42119 -0.00060 0.00000 0.01055 0.00915 0.43034 D65 2.54144 0.00019 0.00000 0.02028 0.01910 2.56053 D66 -1.65527 0.00015 0.00000 0.02415 0.02296 -1.63231 D67 -1.01488 0.00078 0.00000 -0.09312 -0.09505 -1.10992 D68 0.03077 -0.00011 0.00000 -0.14508 -0.14576 -0.11499 D69 -0.07142 0.00057 0.00000 -0.02217 -0.02380 -0.09522 D70 -2.22194 0.00017 0.00000 -0.06775 -0.06808 -2.29002 D71 0.18696 0.00189 0.00000 0.03311 0.03163 0.21859 D72 -1.82277 -0.00006 0.00000 0.01136 0.01106 -1.81171 D73 1.18684 0.00047 0.00000 0.03212 0.03152 1.21836 D74 2.10972 0.00191 0.00000 0.02298 0.02202 2.13174 D75 0.09999 -0.00004 0.00000 0.00123 0.00144 0.10143 D76 3.10960 0.00049 0.00000 0.02199 0.02191 3.13150 D77 -1.60593 0.00140 0.00000 0.02251 0.02175 -1.58418 D78 2.66753 -0.00055 0.00000 0.00076 0.00117 2.66870 D79 -0.60605 -0.00002 0.00000 0.02151 0.02164 -0.58441 D80 1.87248 -0.00029 0.00000 -0.01864 -0.01925 1.85323 D81 -0.07972 0.00010 0.00000 -0.01389 -0.01399 -0.09371 D82 -2.77293 0.00063 0.00000 -0.01644 -0.01660 -2.78953 D83 -1.83135 -0.00139 0.00000 0.01809 0.01800 -1.81336 D84 -0.07716 -0.00010 0.00000 0.01156 0.01146 -0.06570 D85 -3.11659 -0.00042 0.00000 -0.00507 -0.00490 -3.12149 D86 -0.31771 0.00046 0.00000 -0.02788 -0.02832 -0.34602 D87 1.83220 0.00056 0.00000 -0.03161 -0.03185 1.80035 D88 -2.46314 -0.00017 0.00000 -0.03775 -0.03791 -2.50105 D89 2.84122 0.00031 0.00000 -0.03472 -0.03501 2.80621 D90 -1.29206 0.00041 0.00000 -0.03845 -0.03855 -1.33061 D91 0.69579 -0.00032 0.00000 -0.04458 -0.04461 0.65119 D92 0.03216 -0.00014 0.00000 0.02111 0.02126 0.05343 D93 2.05805 -0.00037 0.00000 0.02613 0.02612 2.08416 D94 -2.00691 -0.00024 0.00000 0.03489 0.03554 -1.97137 D95 0.02648 0.00010 0.00000 -0.02050 -0.02046 0.00602 D96 -2.00620 0.00035 0.00000 -0.01880 -0.01912 -2.02532 D97 2.05909 0.00105 0.00000 -0.01465 -0.01471 2.04438 D98 0.91169 -0.00048 0.00000 0.02379 0.02229 0.93399 D99 1.49658 -0.00072 0.00000 -0.02066 -0.02160 1.47498 D100 -1.10197 -0.00035 0.00000 0.02757 0.02622 -1.07575 D101 -0.51708 -0.00059 0.00000 -0.01688 -0.01768 -0.53476 D102 3.04931 0.00006 0.00000 0.03078 0.03012 3.07942 D103 -2.64899 -0.00017 0.00000 -0.01367 -0.01378 -2.66277 Item Value Threshold Converged? Maximum Force 0.010593 0.000450 NO RMS Force 0.001279 0.000300 NO Maximum Displacement 0.187752 0.001800 NO RMS Displacement 0.046873 0.001200 NO Predicted change in Energy=-1.586226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703959 -0.246441 1.340735 2 6 0 0.899271 -0.973496 0.056554 3 6 0 2.267506 1.541758 0.498733 4 6 0 0.983016 1.270568 1.236978 5 1 0 -0.316509 -0.432261 1.735545 6 1 0 1.401270 -0.684286 2.092326 7 1 0 0.146926 1.767521 0.701569 8 1 0 0.999182 1.716401 2.248681 9 6 0 -0.975782 -0.889937 -1.028876 10 6 0 -1.411690 0.425060 -0.923319 11 1 0 2.830606 2.419035 0.804732 12 1 0 0.753736 -2.048210 0.094344 13 6 0 2.689414 0.741391 -0.478537 14 6 0 1.911112 -0.460317 -0.928766 15 1 0 1.409469 -0.192446 -1.886370 16 1 0 2.617729 -1.278235 -1.189771 17 1 0 3.618749 0.918555 -1.014642 18 8 0 -1.825305 -1.706917 -0.248812 19 8 0 -2.439153 0.531031 -0.000025 20 6 0 -2.740081 -0.821121 0.455738 21 1 0 -1.089935 1.360985 -1.315659 22 1 0 -0.514452 -1.439866 -1.826517 23 1 0 -3.765004 -1.068190 0.150724 24 1 0 -2.525189 -0.868368 1.530343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488582 0.000000 3 C 2.520179 2.897256 0.000000 4 C 1.545948 2.536974 1.506142 0.000000 5 H 1.109846 2.142444 3.479021 2.199309 0.000000 6 H 1.114827 2.116604 2.871441 2.174399 1.772449 7 H 2.185146 2.914660 2.142188 1.110258 2.474453 8 H 2.182721 3.471448 2.168286 1.105699 2.571206 9 C 2.975008 2.168170 4.331933 3.693070 2.878564 10 C 3.170619 2.873438 4.099479 3.334124 3.000662 11 H 3.451766 3.974807 1.086431 2.217973 4.347486 12 H 2.191423 1.085181 3.917001 3.517452 2.539735 13 C 2.868378 2.536094 1.331785 2.476856 3.913462 14 C 2.579457 1.502675 2.484567 2.923658 3.472987 15 H 3.303765 2.155294 3.071222 3.475280 4.019300 16 H 3.336252 2.144596 3.305460 3.880438 4.228818 17 H 3.924413 3.481793 2.122391 3.484365 4.987433 18 O 3.325181 2.838039 5.278619 4.354269 2.799801 19 O 3.504462 3.662222 4.839728 3.713264 2.906157 20 C 3.602067 3.664348 5.537235 4.341308 2.768180 21 H 3.585848 3.360016 3.820616 3.289568 3.622673 22 H 3.597259 2.400431 4.694269 4.355900 3.707119 23 H 4.697130 4.666186 6.582106 5.403095 3.848140 24 H 3.293956 3.729615 5.462862 4.119298 2.260656 6 7 8 9 10 6 H 0.000000 7 H 3.085278 0.000000 8 H 2.439143 1.767062 0.000000 9 C 3.928685 3.364074 4.629888 0.000000 10 C 4.270539 2.621402 4.188251 1.389380 0.000000 11 H 3.651232 2.763558 2.435734 5.366563 4.995916 12 H 2.504300 3.911105 4.344388 2.365259 3.441187 13 C 3.209549 2.984935 3.353393 4.049415 4.137264 14 C 3.071986 3.276219 3.958016 2.920403 3.438741 15 H 4.008989 3.483233 4.572819 2.628918 3.044294 16 H 3.550311 4.354155 4.838439 3.618008 4.382743 17 H 4.139995 3.964806 4.260043 4.937668 5.055413 18 O 4.115518 4.106658 5.092574 1.413381 2.274063 19 O 4.539138 2.951092 4.275971 2.284544 1.385417 20 C 4.455102 3.885397 4.861661 2.306852 2.284598 21 H 4.690799 2.400897 4.146715 2.271987 1.064619 22 H 4.426988 4.137146 5.372183 1.073069 2.258042 23 H 5.532413 4.862909 5.903629 3.033644 2.986880 24 H 3.970742 3.843823 4.429248 2.991777 2.988861 11 12 13 14 15 11 H 0.000000 12 H 4.977380 0.000000 13 C 2.116885 3.443387 0.000000 14 C 3.484415 2.215328 1.500854 0.000000 15 H 4.010173 2.792324 2.119505 1.113735 0.000000 16 H 4.206324 2.390875 2.142401 1.111945 1.767506 17 H 2.486510 4.270813 1.087410 2.196517 2.622051 18 O 6.309591 2.624059 5.140980 3.997144 3.929247 19 O 5.655312 4.105597 5.155135 4.557427 4.346678 20 C 6.453911 3.720633 5.726581 4.866275 4.806191 21 H 4.581066 4.124299 3.920223 3.531729 2.997646 22 H 5.744911 2.380775 4.103620 2.765654 2.293712 23 H 7.489362 4.624135 6.732761 5.809742 5.629552 24 H 6.325984 3.769014 5.815411 5.088663 5.254744 16 17 18 19 20 16 H 0.000000 17 H 2.420454 0.000000 18 O 4.561768 6.092399 0.000000 19 O 5.501000 6.154494 2.333907 0.000000 20 C 5.623414 6.754496 1.455281 1.458285 0.000000 21 H 4.552813 4.738994 3.330309 2.059151 3.259205 22 H 3.200333 4.827489 2.068527 3.305296 3.247300 23 H 6.525361 7.734666 2.080874 2.082815 1.097517 24 H 5.832377 6.886075 2.087677 2.075512 1.096898 21 22 23 24 21 H 0.000000 22 H 2.904638 0.000000 23 H 3.899637 3.822788 0.000000 24 H 3.889692 3.954514 1.865588 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717514 0.542131 1.229788 2 6 0 0.622116 -0.862140 0.745226 3 6 0 2.693801 0.873607 -0.298518 4 6 0 1.426758 1.489056 0.234670 5 1 0 -0.290302 0.927869 1.489154 6 1 0 1.292323 0.537117 2.184989 7 1 0 0.748284 1.712403 -0.615308 8 1 0 1.626581 2.460737 0.723012 9 6 0 -1.198220 -1.024477 -0.421386 10 6 0 -1.219809 0.097606 -1.240435 11 1 0 3.506185 1.555422 -0.534085 12 1 0 0.167557 -1.569582 1.431170 13 6 0 2.808838 -0.442236 -0.468735 14 6 0 1.687770 -1.394573 -0.170704 15 1 0 1.238649 -1.695297 -1.144491 16 1 0 2.106446 -2.331322 0.257822 17 1 0 3.719818 -0.902437 -0.843956 18 8 0 -2.209521 -0.884520 0.556023 19 8 0 -2.120559 1.037061 -0.765616 20 6 0 -2.783628 0.442260 0.389004 21 1 0 -0.656618 0.430229 -2.080430 22 1 0 -0.962206 -2.054577 -0.607582 23 1 0 -3.850191 0.331065 0.155287 24 1 0 -2.536733 1.050641 1.267698 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1629405 0.7498362 0.6846520 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 375.9867111316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007417 0.001868 -0.001419 Ang= -0.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0465 S= 0.6386 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.387591474358E-01 A.U. after 21 cycles NFock= 20 Conv=0.95D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0395 S= 0.6356 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0395, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000979901 0.004218781 0.001336164 2 6 0.002892163 0.000491301 -0.002532435 3 6 -0.005013584 0.002291615 0.006968546 4 6 0.001331890 -0.002911014 -0.000920354 5 1 0.000979932 0.002018773 -0.000488832 6 1 -0.000501378 0.000245468 0.000164250 7 1 -0.000050683 -0.000058970 0.000044860 8 1 0.000804429 -0.000138471 -0.000323141 9 6 -0.001055455 -0.002047028 0.000879821 10 6 0.000290335 0.002210441 -0.001203516 11 1 -0.001133926 0.000503261 0.001181748 12 1 -0.000046032 -0.000098052 -0.000324078 13 6 0.000752594 -0.003319470 -0.003176042 14 6 -0.001758745 -0.002665480 -0.001408243 15 1 -0.000197045 -0.000578008 -0.000244377 16 1 -0.000022619 -0.000421571 0.000092226 17 1 0.000055165 -0.000006494 -0.000381570 18 8 0.000401140 0.001617360 0.000215883 19 8 -0.000476504 0.000631712 0.000338092 20 6 0.001208003 -0.001242525 -0.000450274 21 1 0.000543733 0.000064029 -0.000171616 22 1 -0.000180149 0.000050646 0.000233187 23 1 0.000245009 -0.000256663 -0.000070649 24 1 -0.000048176 -0.000599641 0.000240350 ------------------------------------------------------------------- Cartesian Forces: Max 0.006968546 RMS 0.001624073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006712800 RMS 0.000864744 Search for a saddle point. Step number 21 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.05726 -0.00370 0.00094 0.00200 0.00245 Eigenvalues --- 0.00523 0.00619 0.00857 0.01021 0.01207 Eigenvalues --- 0.01447 0.01516 0.01565 0.01749 0.01949 Eigenvalues --- 0.02119 0.02199 0.02438 0.02694 0.02859 Eigenvalues --- 0.03092 0.03185 0.03236 0.03516 0.03698 Eigenvalues --- 0.03795 0.04157 0.04229 0.04429 0.04709 Eigenvalues --- 0.05000 0.05309 0.05692 0.06238 0.06396 Eigenvalues --- 0.06922 0.07612 0.08133 0.09716 0.10285 Eigenvalues --- 0.10961 0.14027 0.17592 0.18495 0.21569 Eigenvalues --- 0.22023 0.22540 0.23430 0.24254 0.25087 Eigenvalues --- 0.25452 0.25885 0.26036 0.26292 0.26321 Eigenvalues --- 0.27226 0.27475 0.28020 0.29700 0.30600 Eigenvalues --- 0.31659 0.32402 0.33323 0.37971 0.44551 Eigenvalues --- 0.55879 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.82081 0.19318 0.12891 -0.11818 0.10551 D77 R14 D6 A27 D3 1 0.10405 0.09658 -0.09364 -0.08779 -0.08685 RFO step: Lambda0=2.176826774D-11 Lambda=-3.76278945D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.04157763 RMS(Int)= 0.00188628 Iteration 2 RMS(Cart)= 0.00198811 RMS(Int)= 0.00078329 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00078328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81301 0.00319 0.00000 0.00726 0.00647 2.81948 R2 2.92142 -0.00333 0.00000 -0.02516 -0.02449 2.89693 R3 2.09731 -0.00075 0.00000 -0.00252 -0.00084 2.09646 R4 2.10672 -0.00030 0.00000 -0.00008 -0.00008 2.10663 R5 4.09725 0.00032 0.00000 -0.00074 -0.00012 4.09713 R6 2.05070 0.00009 0.00000 0.00104 0.00104 2.05173 R7 2.83964 -0.00261 0.00000 -0.01169 -0.01187 2.82778 R8 2.84620 -0.00462 0.00000 -0.02809 -0.02730 2.81889 R9 7.74689 -0.00137 0.00000 0.13846 0.13761 7.88450 R10 2.05306 0.00015 0.00000 -0.00056 -0.00056 2.05249 R11 2.51671 0.00671 0.00000 0.02415 0.02449 2.54120 R12 2.09808 0.00002 0.00000 -0.00378 -0.00359 2.09449 R13 2.08947 -0.00034 0.00000 0.00123 0.00123 2.09070 R14 4.27202 0.00061 0.00000 -0.07953 -0.07791 4.19411 R15 7.26377 -0.00080 0.00000 0.20434 0.20252 7.46630 R16 2.62555 0.00151 0.00000 0.01599 0.01660 2.64215 R17 2.67090 -0.00139 0.00000 -0.00538 -0.00454 2.66636 R18 2.02781 -0.00028 0.00000 -0.00124 -0.00124 2.02656 R19 2.61806 0.00044 0.00000 0.00453 0.00369 2.62175 R20 2.01184 0.00028 0.00000 -0.00124 -0.00124 2.01060 R21 2.83620 0.00110 0.00000 0.00985 0.01001 2.84621 R22 2.05491 0.00023 0.00000 -0.00023 -0.00023 2.05468 R23 2.10465 0.00016 0.00000 -0.00157 -0.00157 2.10308 R24 2.10127 0.00027 0.00000 0.00028 0.00028 2.10155 R25 2.75008 -0.00142 0.00000 -0.00644 -0.00571 2.74437 R26 2.75576 0.00072 0.00000 0.00905 0.00888 2.76464 R27 2.07401 -0.00015 0.00000 0.00021 0.00021 2.07422 R28 2.07284 0.00026 0.00000 0.00886 0.00939 2.08223 A1 1.97980 0.00127 0.00000 0.00858 0.00752 1.98732 A2 1.92384 -0.00084 0.00000 -0.00903 -0.01190 1.91194 A3 1.88358 0.00003 0.00000 0.00559 0.00669 1.89028 A4 1.93279 -0.00002 0.00000 0.00376 0.00776 1.94055 A5 1.89414 -0.00048 0.00000 -0.00163 -0.00234 1.89180 A6 1.84370 -0.00004 0.00000 -0.00831 -0.00882 1.83488 A7 1.87506 -0.00033 0.00000 0.00093 0.00035 1.87541 A8 2.02202 0.00007 0.00000 -0.00705 -0.00744 2.01458 A9 2.07970 0.00091 0.00000 0.01342 0.01374 2.09344 A10 1.51038 0.00017 0.00000 0.00092 0.00149 1.51187 A11 1.81409 -0.00033 0.00000 -0.01456 -0.01467 1.79942 A12 2.03908 -0.00080 0.00000 -0.00025 -0.00015 2.03893 A13 0.87053 0.00048 0.00000 -0.02695 -0.02756 0.84298 A14 2.03685 -0.00058 0.00000 -0.00235 -0.00071 2.03614 A15 2.11958 -0.00035 0.00000 -0.00918 -0.01034 2.10924 A16 2.46999 -0.00033 0.00000 0.02368 0.02369 2.49369 A17 1.43646 -0.00075 0.00000 -0.00884 -0.00883 1.42763 A18 2.12676 0.00094 0.00000 0.01155 0.01100 2.13775 A19 1.94285 -0.00028 0.00000 -0.01336 -0.01308 1.92976 A20 1.91310 0.00042 0.00000 0.01302 0.01377 1.92687 A21 1.91441 0.00018 0.00000 0.00392 0.00368 1.91810 A22 1.90209 -0.00007 0.00000 -0.00806 -0.00904 1.89305 A23 1.94273 -0.00034 0.00000 -0.00041 -0.00016 1.94257 A24 1.84603 0.00013 0.00000 0.00614 0.00591 1.85195 A25 2.68676 0.00032 0.00000 0.03087 0.02665 2.71342 A26 1.68362 -0.00047 0.00000 -0.07052 -0.07073 1.61289 A27 1.84395 0.00012 0.00000 0.01318 0.01296 1.85690 A28 1.79387 0.00010 0.00000 -0.02551 -0.02515 1.76871 A29 1.55137 -0.00052 0.00000 0.00319 0.00327 1.55465 A30 1.89292 -0.00008 0.00000 0.00385 0.00388 1.89680 A31 2.31366 0.00036 0.00000 -0.00428 -0.00463 2.30904 A32 1.95242 -0.00010 0.00000 0.00235 0.00263 1.95505 A33 1.57339 0.00003 0.00000 -0.03693 -0.03658 1.53681 A34 1.99718 -0.00101 0.00000 0.00306 0.00147 1.99865 A35 1.17789 0.00070 0.00000 0.04346 0.04359 1.22148 A36 1.93447 -0.00046 0.00000 -0.00886 -0.00888 1.92559 A37 2.35920 0.00038 0.00000 -0.00214 -0.00188 2.35733 A38 1.98504 0.00007 0.00000 0.01182 0.01153 1.99657 A39 2.13771 0.00065 0.00000 0.01399 0.01370 2.15142 A40 2.13484 -0.00011 0.00000 -0.00685 -0.00670 2.12814 A41 2.01058 -0.00054 0.00000 -0.00714 -0.00700 2.00358 A42 2.01078 -0.00231 0.00000 -0.03545 -0.03576 1.97502 A43 1.92052 0.00029 0.00000 0.00828 0.00829 1.92881 A44 1.90775 0.00049 0.00000 0.00840 0.00859 1.91634 A45 1.87436 0.00132 0.00000 0.01062 0.01043 1.88479 A46 1.90692 0.00073 0.00000 0.01214 0.01249 1.91941 A47 1.83519 -0.00035 0.00000 -0.00101 -0.00118 1.83401 A48 1.86835 0.00073 0.00000 0.00177 0.00111 1.86947 A49 1.86544 -0.00041 0.00000 0.00123 0.00164 1.86708 A50 1.85809 0.00024 0.00000 0.00125 0.00136 1.85945 A51 1.89172 -0.00020 0.00000 -0.00062 -0.00013 1.89159 A52 1.90173 0.00007 0.00000 -0.00180 -0.00203 1.89971 A53 1.89081 0.00000 0.00000 -0.00261 -0.00321 1.88761 A54 1.88146 -0.00002 0.00000 0.00805 0.00808 1.88954 A55 2.03255 -0.00005 0.00000 -0.00382 -0.00364 2.02891 A56 0.65687 -0.00044 0.00000 -0.04303 -0.04298 0.61389 A57 1.84629 -0.00002 0.00000 -0.00451 -0.00632 1.83997 A58 1.46603 0.00031 0.00000 -0.00863 -0.00791 1.45811 D1 -1.53143 0.00018 0.00000 -0.01792 -0.01849 -1.54991 D2 3.09904 0.00012 0.00000 -0.01697 -0.01776 3.08127 D3 0.52226 0.00006 0.00000 -0.02766 -0.02866 0.49360 D4 0.64717 0.00044 0.00000 -0.01358 -0.01196 0.63521 D5 -1.00555 0.00038 0.00000 -0.01263 -0.01124 -1.01679 D6 2.70085 0.00032 0.00000 -0.02332 -0.02214 2.67871 D7 2.65258 -0.00004 0.00000 -0.02513 -0.02501 2.62757 D8 0.99986 -0.00009 0.00000 -0.02418 -0.02429 0.97557 D9 -1.57692 -0.00015 0.00000 -0.03487 -0.03518 -1.61210 D10 -0.80671 -0.00040 0.00000 -0.02024 -0.02052 -0.82723 D11 1.29893 -0.00039 0.00000 -0.03030 -0.03123 1.26770 D12 -2.96461 0.00010 0.00000 -0.01328 -0.01392 -2.97854 D13 -2.98047 -0.00022 0.00000 -0.01772 -0.01657 -2.99704 D14 -0.87483 -0.00022 0.00000 -0.02778 -0.02728 -0.90211 D15 1.14481 0.00027 0.00000 -0.01075 -0.00997 1.13484 D16 1.28647 0.00012 0.00000 -0.00885 -0.00885 1.27762 D17 -2.89107 0.00013 0.00000 -0.01891 -0.01956 -2.91063 D18 -0.87143 0.00062 0.00000 -0.00188 -0.00226 -0.87369 D19 -0.53345 -0.00023 0.00000 0.18217 0.18283 -0.35062 D20 1.67181 0.00077 0.00000 0.18938 0.18943 1.86124 D21 -2.56393 0.00016 0.00000 0.18463 0.18553 -2.37840 D22 0.78512 -0.00025 0.00000 -0.04590 -0.04537 0.73975 D23 -1.19793 -0.00025 0.00000 -0.04469 -0.04406 -1.24199 D24 3.12731 -0.00003 0.00000 -0.04605 -0.04577 3.08154 D25 2.81029 -0.00015 0.00000 -0.05294 -0.05269 2.75761 D26 0.82725 -0.00015 0.00000 -0.05173 -0.05138 0.77587 D27 -1.13070 0.00007 0.00000 -0.05309 -0.05309 -1.18379 D28 -1.43434 -0.00095 0.00000 -0.05380 -0.05328 -1.48762 D29 2.86580 -0.00095 0.00000 -0.05260 -0.05197 2.81383 D30 0.90786 -0.00073 0.00000 -0.05395 -0.05369 0.85417 D31 0.04397 0.00046 0.00000 0.05853 0.05835 0.10232 D32 -2.07763 0.00016 0.00000 0.06354 0.06379 -2.01384 D33 2.19856 0.00013 0.00000 0.05539 0.05557 2.25413 D34 2.12910 0.00032 0.00000 0.05640 0.05545 2.18455 D35 0.00750 0.00002 0.00000 0.06142 0.06090 0.06840 D36 -1.99950 -0.00001 0.00000 0.05327 0.05268 -1.94682 D37 -2.52743 0.00012 0.00000 0.04982 0.04951 -2.47791 D38 1.63416 -0.00018 0.00000 0.05483 0.05496 1.68912 D39 -0.37284 -0.00021 0.00000 0.04669 0.04674 -0.32610 D40 1.32728 0.00014 0.00000 -0.01040 -0.01128 1.31601 D41 -0.78481 -0.00016 0.00000 -0.01282 -0.01427 -0.79909 D42 -2.81419 -0.00007 0.00000 -0.01518 -0.01592 -2.83011 D43 -2.57834 0.00003 0.00000 0.02651 0.02642 -2.55192 D44 1.59275 -0.00027 0.00000 0.02410 0.02342 1.61617 D45 -0.43663 -0.00018 0.00000 0.02173 0.02177 -0.41486 D46 0.56111 0.00027 0.00000 0.03934 0.03944 0.60055 D47 -1.55099 -0.00002 0.00000 0.03693 0.03644 -1.51455 D48 2.70282 0.00006 0.00000 0.03456 0.03479 2.73761 D49 -1.74969 0.00060 0.00000 -0.06273 -0.06388 -1.81357 D50 0.22377 -0.00010 0.00000 -0.09028 -0.09126 0.13250 D51 2.08907 0.00051 0.00000 -0.06257 -0.06320 2.02588 D52 3.07877 0.00070 0.00000 0.00206 0.00236 3.08114 D53 -1.23095 0.00000 0.00000 -0.02550 -0.02502 -1.25598 D54 0.63435 0.00062 0.00000 0.00221 0.00304 0.63740 D55 0.75222 0.00046 0.00000 -0.02933 -0.02944 0.72277 D56 2.72567 -0.00024 0.00000 -0.05688 -0.05683 2.66884 D57 -1.69221 0.00038 0.00000 -0.02917 -0.02877 -1.72097 D58 0.02138 -0.00008 0.00000 -0.00880 -0.00869 0.01269 D59 -3.13160 -0.00001 0.00000 -0.00893 -0.00906 -3.14066 D60 -0.54316 -0.00032 0.00000 0.03756 0.03823 -0.50494 D61 2.58704 -0.00025 0.00000 0.03744 0.03786 2.62490 D62 -3.12246 0.00017 0.00000 0.00467 0.00509 -3.11737 D63 0.00774 0.00024 0.00000 0.00455 0.00472 0.01246 D64 0.43034 0.00029 0.00000 0.00603 0.00552 0.43586 D65 2.56053 0.00016 0.00000 -0.00739 -0.00779 2.55274 D66 -1.63231 -0.00020 0.00000 -0.00866 -0.00943 -1.64174 D67 -1.10992 -0.00054 0.00000 -0.15525 -0.15614 -1.26606 D68 -0.11499 -0.00040 0.00000 -0.21561 -0.21623 -0.33122 D69 -0.09522 0.00000 0.00000 -0.00055 -0.00183 -0.09705 D70 -2.29002 0.00009 0.00000 -0.05196 -0.05319 -2.34321 D71 0.21859 -0.00142 0.00000 0.01127 0.01052 0.22912 D72 -1.81171 -0.00024 0.00000 0.02537 0.02539 -1.78632 D73 1.21836 -0.00053 0.00000 0.03625 0.03596 1.25432 D74 2.13174 -0.00128 0.00000 -0.01005 -0.01052 2.12122 D75 0.10143 -0.00010 0.00000 0.00405 0.00435 0.10578 D76 3.13150 -0.00039 0.00000 0.01493 0.01492 -3.13676 D77 -1.58418 -0.00097 0.00000 -0.00450 -0.00493 -1.58910 D78 2.66870 0.00021 0.00000 0.00959 0.00994 2.67864 D79 -0.58441 -0.00008 0.00000 0.02047 0.02051 -0.56390 D80 1.85323 0.00022 0.00000 -0.00599 -0.00644 1.84679 D81 -0.09371 0.00006 0.00000 -0.01075 -0.01108 -0.10478 D82 -2.78953 -0.00034 0.00000 -0.01251 -0.01270 -2.80224 D83 -1.81336 0.00076 0.00000 0.05157 0.05145 -1.76191 D84 -0.06570 0.00008 0.00000 0.00422 0.00407 -0.06163 D85 -3.12149 0.00027 0.00000 -0.00350 -0.00350 -3.12499 D86 -0.34602 0.00011 0.00000 -0.03885 -0.03873 -0.38475 D87 1.80035 -0.00007 0.00000 -0.04406 -0.04429 1.75605 D88 -2.50105 0.00057 0.00000 -0.03375 -0.03383 -2.53487 D89 2.80621 0.00004 0.00000 -0.03872 -0.03838 2.76783 D90 -1.33061 -0.00014 0.00000 -0.04394 -0.04394 -1.37455 D91 0.65119 0.00050 0.00000 -0.03363 -0.03347 0.61771 D92 0.05343 -0.00002 0.00000 0.01271 0.01295 0.06638 D93 2.08416 0.00000 0.00000 0.01000 0.00985 2.09402 D94 -1.97137 -0.00016 0.00000 0.00353 0.00380 -1.96757 D95 0.00602 0.00002 0.00000 -0.00994 -0.01002 -0.00400 D96 -2.02532 0.00013 0.00000 -0.00857 -0.00898 -2.03430 D97 2.04438 0.00022 0.00000 -0.00742 -0.00766 2.03672 D98 0.93399 0.00021 0.00000 0.04063 0.03909 0.97308 D99 1.47498 -0.00009 0.00000 -0.01590 -0.01669 1.45829 D100 -1.07575 -0.00009 0.00000 0.03582 0.03425 -1.04151 D101 -0.53476 -0.00040 0.00000 -0.02071 -0.02153 -0.55630 D102 3.07942 -0.00004 0.00000 0.03555 0.03463 3.11405 D103 -2.66277 -0.00034 0.00000 -0.02098 -0.02115 -2.68393 Item Value Threshold Converged? Maximum Force 0.006713 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.158397 0.001800 NO RMS Displacement 0.043045 0.001200 NO Predicted change in Energy=-1.288850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689132 -0.196225 1.329334 2 6 0 0.889216 -0.947047 0.055634 3 6 0 2.304114 1.518847 0.534175 4 6 0 0.998233 1.301410 1.221595 5 1 0 -0.341414 -0.367038 1.702917 6 1 0 1.356810 -0.638267 2.104927 7 1 0 0.206720 1.818659 0.643306 8 1 0 0.992604 1.760434 2.228212 9 6 0 -0.977272 -0.869849 -1.044797 10 6 0 -1.453503 0.439027 -0.922660 11 1 0 2.893167 2.369441 0.864621 12 1 0 0.734050 -2.019845 0.117582 13 6 0 2.708981 0.699479 -0.452263 14 6 0 1.892908 -0.466645 -0.944874 15 1 0 1.387457 -0.158743 -1.887356 16 1 0 2.564248 -1.303820 -1.236740 17 1 0 3.657510 0.841060 -0.964552 18 8 0 -1.792103 -1.721415 -0.269078 19 8 0 -2.473004 0.495278 0.016623 20 6 0 -2.717725 -0.875947 0.464039 21 1 0 -1.167588 1.384517 -1.318028 22 1 0 -0.502921 -1.392893 -1.851940 23 1 0 -3.740476 -1.152011 0.176702 24 1 0 -2.480299 -0.936193 1.538334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492005 0.000000 3 C 2.486346 2.882980 0.000000 4 C 1.532991 2.535135 1.491694 0.000000 5 H 1.109399 2.136446 3.452729 2.193181 0.000000 6 H 1.114783 2.124521 2.831570 2.161297 1.766110 7 H 2.182456 2.908658 2.121522 1.108358 2.490080 8 H 2.174533 3.472930 2.155965 1.106352 2.565478 9 C 2.977779 2.168107 4.355057 3.708573 2.864798 10 C 3.172681 2.892506 4.172297 3.369353 2.963129 11 H 3.414142 3.958455 1.086133 2.204290 4.318977 12 H 2.189966 1.085731 3.893713 3.509897 2.530155 13 C 2.838338 2.506103 1.344746 2.467950 3.884220 14 C 2.587320 1.496395 2.509753 2.935992 3.465965 15 H 3.291832 2.155198 3.085188 3.456750 3.990294 16 H 3.365644 2.145519 3.342344 3.909352 4.238162 17 H 3.892190 3.449863 2.130085 3.473171 4.956439 18 O 3.322296 2.809725 5.284270 4.375563 2.797784 19 O 3.492921 3.658736 4.912883 3.761821 2.851465 20 C 3.580144 3.630685 5.564066 4.372999 2.727757 21 H 3.599261 3.399056 3.937184 3.338768 3.588400 22 H 3.601876 2.403261 4.695873 4.354233 3.703440 23 H 4.675844 4.635808 6.618031 5.437503 3.807773 24 H 3.261368 3.681324 5.470481 4.148177 2.219426 6 7 8 9 10 6 H 0.000000 7 H 3.081482 0.000000 8 H 2.429324 1.770009 0.000000 9 C 3.927128 3.388157 4.638037 0.000000 10 C 4.269040 2.666829 4.202089 1.398166 0.000000 11 H 3.597924 2.751242 2.417108 5.396218 5.080788 12 H 2.499226 3.910061 4.337295 2.366905 3.451600 13 C 3.187029 2.951973 3.355074 4.049981 4.197068 14 C 3.101313 3.253945 3.979813 2.900085 3.466872 15 H 4.021096 3.421770 4.558186 2.609123 3.059252 16 H 3.614914 4.340782 4.885245 3.573170 4.390727 17 H 4.111366 3.930504 4.259193 4.941139 5.126972 18 O 4.089592 4.166517 5.110217 1.410976 2.282395 19 O 4.507041 3.053686 4.301417 2.286350 1.387371 20 C 4.398959 3.980631 4.881532 2.303432 2.291363 21 H 4.709657 2.433934 4.169360 2.278824 1.063962 22 H 4.436762 4.128427 5.369144 1.072411 2.263426 23 H 5.473967 4.962153 5.923940 3.034299 2.995036 24 H 3.890140 3.950994 4.450705 2.989323 3.000338 11 12 13 14 15 11 H 0.000000 12 H 4.948301 0.000000 13 C 2.134685 3.408783 0.000000 14 C 3.509725 2.210022 1.506150 0.000000 15 H 4.028927 2.812547 2.131305 1.112905 0.000000 16 H 4.244614 2.386736 2.156283 1.112090 1.766165 17 H 2.503207 4.231124 1.087287 2.196429 2.646566 18 O 6.322351 2.572939 5.114102 3.951006 3.894916 19 O 5.746945 4.076915 5.207161 4.572850 4.353854 20 C 6.494237 3.652846 5.724571 4.838439 4.784973 21 H 4.714208 4.155344 4.030708 3.596203 3.038757 22 H 5.750502 2.408772 4.080861 2.724096 2.257855 23 H 7.541821 4.558291 6.739370 5.784693 5.616282 24 H 6.344701 3.677618 5.793662 5.050914 5.224875 16 17 18 19 20 16 H 0.000000 17 H 2.422770 0.000000 18 O 4.482026 6.062033 0.000000 19 O 5.493777 6.218157 2.336445 0.000000 20 C 5.565516 6.755191 1.452257 1.462986 0.000000 21 H 4.600039 4.868456 3.337234 2.067886 3.269310 22 H 3.129526 4.804913 2.067697 3.307256 3.245974 23 H 6.463004 7.746289 2.078244 2.084627 1.097631 24 H 5.769198 6.862635 2.087325 2.089202 1.101867 21 22 23 24 21 H 0.000000 22 H 2.905314 0.000000 23 H 3.909980 3.828208 0.000000 24 H 3.907391 3.951273 1.867797 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724586 0.588460 1.174971 2 6 0 0.617799 -0.832757 0.733590 3 6 0 2.728788 0.853450 -0.272396 4 6 0 1.459445 1.493517 0.179524 5 1 0 -0.286644 0.982828 1.404438 6 1 0 1.273685 0.613563 2.144817 7 1 0 0.826178 1.683779 -0.709987 8 1 0 1.649070 2.482160 0.638482 9 6 0 -1.201023 -1.016742 -0.432053 10 6 0 -1.257411 0.111387 -1.256076 11 1 0 3.562728 1.517736 -0.479646 12 1 0 0.153641 -1.508385 1.445555 13 6 0 2.813254 -0.480234 -0.422377 14 6 0 1.659567 -1.414807 -0.169259 15 1 0 1.215399 -1.686825 -1.152762 16 1 0 2.032707 -2.372846 0.254619 17 1 0 3.729617 -0.965242 -0.749851 18 8 0 -2.186506 -0.893935 0.570241 19 8 0 -2.157752 1.035847 -0.746608 20 6 0 -2.773968 0.427021 0.432348 21 1 0 -0.725891 0.443392 -2.115887 22 1 0 -0.951643 -2.041327 -0.627245 23 1 0 -3.847311 0.309584 0.235024 24 1 0 -2.503703 1.030516 1.313745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1750353 0.7475162 0.6799455 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 375.9075711674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005559 -0.001946 0.001851 Ang= 0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0395 S= 0.6356 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.385017090951E-01 A.U. after 23 cycles NFock= 22 Conv=0.88D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0513 S= 0.6407 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0513, after 0.7544 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001917694 -0.003802028 0.001274780 2 6 -0.001643691 -0.002420386 -0.000623375 3 6 0.006606060 -0.005942396 -0.010530125 4 6 -0.002555209 0.001174089 0.002443175 5 1 0.000072340 0.002293950 -0.000043880 6 1 0.000009503 -0.000652835 -0.000235388 7 1 -0.002474125 0.000293240 0.000106766 8 1 -0.000210900 0.000272284 0.000191497 9 6 -0.001409161 0.004283234 0.001611442 10 6 0.000540530 -0.006183089 0.000532206 11 1 0.000283538 -0.000473344 -0.000145827 12 1 -0.000158074 -0.000319293 -0.000144423 13 6 -0.000745727 0.005163531 0.003829942 14 6 0.001641971 0.003531548 0.002527725 15 1 0.000246604 0.000192949 -0.000063909 16 1 0.000158773 0.000616639 0.000452851 17 1 -0.000053369 0.000278000 0.000167471 18 8 0.000350472 0.001554144 -0.000223966 19 8 0.000886414 -0.001198637 0.000179603 20 6 0.000803481 0.000922951 0.000601117 21 1 0.000131863 -0.000199739 0.000524044 22 1 -0.000511653 0.000069356 -0.000157457 23 1 0.000268630 -0.000007936 -0.000029053 24 1 -0.000320575 0.000553768 -0.002245215 ------------------------------------------------------------------- Cartesian Forces: Max 0.010530125 RMS 0.002308996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008792386 RMS 0.001085294 Search for a saddle point. Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.05718 -0.00212 0.00086 0.00193 0.00253 Eigenvalues --- 0.00515 0.00617 0.00857 0.01024 0.01195 Eigenvalues --- 0.01438 0.01507 0.01550 0.01758 0.01943 Eigenvalues --- 0.02081 0.02142 0.02425 0.02683 0.02853 Eigenvalues --- 0.03072 0.03187 0.03228 0.03504 0.03675 Eigenvalues --- 0.03778 0.04151 0.04221 0.04393 0.04714 Eigenvalues --- 0.04987 0.05283 0.05690 0.06221 0.06347 Eigenvalues --- 0.06908 0.07520 0.08084 0.09755 0.10299 Eigenvalues --- 0.10840 0.13986 0.17351 0.18403 0.21466 Eigenvalues --- 0.21888 0.22493 0.23268 0.24201 0.25082 Eigenvalues --- 0.25450 0.25859 0.26036 0.26274 0.26312 Eigenvalues --- 0.27224 0.27424 0.27917 0.29688 0.30490 Eigenvalues --- 0.31666 0.32267 0.33203 0.38024 0.44400 Eigenvalues --- 0.56011 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.81967 0.19508 0.12842 -0.11912 0.10593 D77 D6 R14 A27 D3 1 0.10284 -0.09584 0.09539 -0.08844 -0.08819 RFO step: Lambda0=3.039308688D-08 Lambda=-2.41352220D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.04122814 RMS(Int)= 0.01016283 Iteration 2 RMS(Cart)= 0.00491231 RMS(Int)= 0.00209681 Iteration 3 RMS(Cart)= 0.00016247 RMS(Int)= 0.00209215 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00209215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81948 -0.00089 0.00000 0.00336 0.00160 2.82108 R2 2.89693 0.00164 0.00000 0.01180 0.01038 2.90731 R3 2.09646 -0.00083 0.00000 -0.01015 -0.01254 2.08392 R4 2.10663 0.00010 0.00000 0.00305 0.00305 2.10969 R5 4.09713 -0.00040 0.00000 -0.00538 -0.00865 4.08848 R6 2.05173 0.00033 0.00000 -0.00091 -0.00091 2.05082 R7 2.82778 0.00220 0.00000 0.01376 0.01488 2.84266 R8 2.81889 0.00619 0.00000 0.03648 0.03580 2.85469 R9 7.88450 0.00046 0.00000 0.15182 0.15301 8.03751 R10 2.05249 -0.00026 0.00000 -0.00066 -0.00066 2.05184 R11 2.54120 -0.00879 0.00000 -0.02388 -0.02320 2.51800 R12 2.09449 0.00163 0.00000 0.00834 0.00903 2.10352 R13 2.09070 0.00029 0.00000 -0.00131 -0.00131 2.08939 R14 4.19411 -0.00020 0.00000 0.05663 0.05614 4.25025 R15 7.46630 -0.00100 0.00000 0.18190 0.18160 7.64790 R16 2.64215 -0.00503 0.00000 -0.03448 -0.03584 2.60631 R17 2.66636 -0.00091 0.00000 -0.00940 -0.00983 2.65652 R18 2.02656 -0.00014 0.00000 0.00103 0.00103 2.02760 R19 2.62175 -0.00085 0.00000 0.00540 0.00810 2.62985 R20 2.01060 -0.00034 0.00000 0.00111 0.00111 2.01171 R21 2.84621 -0.00135 0.00000 -0.00473 -0.00381 2.84240 R22 2.05468 -0.00009 0.00000 -0.00168 -0.00168 2.05300 R23 2.10308 0.00000 0.00000 0.00325 0.00325 2.10634 R24 2.10155 -0.00049 0.00000 -0.00226 -0.00226 2.09929 R25 2.74437 -0.00047 0.00000 -0.01120 -0.01271 2.73166 R26 2.76464 -0.00214 0.00000 0.00060 0.00429 2.76894 R27 2.07422 -0.00024 0.00000 -0.00112 -0.00112 2.07311 R28 2.08223 -0.00198 0.00000 -0.01857 -0.01531 2.06691 A1 1.98732 -0.00158 0.00000 -0.00330 -0.00132 1.98600 A2 1.91194 0.00112 0.00000 0.04488 0.04600 1.95794 A3 1.89028 -0.00012 0.00000 -0.02423 -0.02572 1.86456 A4 1.94055 0.00001 0.00000 -0.01707 -0.02443 1.91612 A5 1.89180 0.00081 0.00000 0.00334 0.00387 1.89566 A6 1.83488 -0.00013 0.00000 -0.00487 0.00073 1.83561 A7 1.87541 -0.00049 0.00000 0.00663 0.00447 1.87988 A8 2.01458 0.00024 0.00000 0.01624 0.01752 2.03210 A9 2.09344 -0.00132 0.00000 -0.03038 -0.03196 2.06148 A10 1.51187 -0.00010 0.00000 -0.00488 -0.00709 1.50478 A11 1.79942 0.00117 0.00000 0.02079 0.02455 1.82397 A12 2.03893 0.00090 0.00000 0.00409 0.00478 2.04371 A13 0.84298 -0.00036 0.00000 -0.02826 -0.02940 0.81358 A14 2.03614 -0.00006 0.00000 -0.01195 -0.01021 2.02594 A15 2.10924 0.00119 0.00000 0.00896 0.00813 2.11737 A16 2.49369 0.00012 0.00000 0.02102 0.02008 2.51377 A17 1.42763 0.00119 0.00000 0.02213 0.02245 1.45008 A18 2.13775 -0.00113 0.00000 0.00323 0.00205 2.13980 A19 1.92976 0.00009 0.00000 -0.00017 0.00061 1.93038 A20 1.92687 -0.00019 0.00000 -0.00718 -0.00884 1.91802 A21 1.91810 -0.00010 0.00000 0.00664 0.00780 1.92590 A22 1.89305 -0.00007 0.00000 0.02097 0.02152 1.91457 A23 1.94257 0.00040 0.00000 -0.00832 -0.00828 1.93429 A24 1.85195 -0.00013 0.00000 -0.01232 -0.01330 1.83865 A25 2.71342 -0.00077 0.00000 -0.08200 -0.08663 2.62679 A26 1.61289 0.00014 0.00000 -0.02379 -0.02668 1.58621 A27 1.85690 0.00017 0.00000 0.00495 0.00474 1.86165 A28 1.76871 -0.00022 0.00000 -0.01683 -0.01855 1.75016 A29 1.55465 0.00040 0.00000 0.00574 0.00594 1.56059 A30 1.89680 0.00025 0.00000 0.00337 0.00402 1.90082 A31 2.30904 -0.00061 0.00000 0.00213 0.00277 2.31180 A32 1.95505 0.00013 0.00000 -0.00442 -0.00504 1.95001 A33 1.53681 0.00012 0.00000 -0.02047 -0.02066 1.51615 A34 1.99865 0.00097 0.00000 0.02126 0.01926 2.01791 A35 1.22148 -0.00096 0.00000 0.01219 0.01358 1.23506 A36 1.92559 0.00070 0.00000 0.00746 0.00717 1.93275 A37 2.35733 -0.00055 0.00000 0.00336 0.00297 2.36030 A38 1.99657 -0.00014 0.00000 -0.01018 -0.00955 1.98702 A39 2.15142 -0.00106 0.00000 -0.03354 -0.03373 2.11769 A40 2.12814 0.00021 0.00000 0.01608 0.01617 2.14431 A41 2.00358 0.00084 0.00000 0.01742 0.01752 2.02109 A42 1.97502 0.00286 0.00000 0.04134 0.04202 2.01704 A43 1.92881 -0.00052 0.00000 -0.01480 -0.01510 1.91371 A44 1.91634 -0.00064 0.00000 -0.00702 -0.00706 1.90928 A45 1.88479 -0.00141 0.00000 -0.01338 -0.01396 1.87083 A46 1.91941 -0.00095 0.00000 -0.01302 -0.01287 1.90654 A47 1.83401 0.00046 0.00000 0.00382 0.00373 1.83774 A48 1.86947 -0.00020 0.00000 0.00109 0.00249 1.87195 A49 1.86708 -0.00002 0.00000 -0.01087 -0.01163 1.85545 A50 1.85945 -0.00072 0.00000 -0.00055 -0.00149 1.85795 A51 1.89159 -0.00009 0.00000 -0.00465 -0.00520 1.88639 A52 1.89971 0.00086 0.00000 -0.00051 -0.00054 1.89916 A53 1.88761 0.00026 0.00000 0.01125 0.01214 1.89975 A54 1.88954 -0.00008 0.00000 -0.01466 -0.01471 1.87483 A55 2.02891 -0.00030 0.00000 0.00853 0.00905 2.03796 A56 0.61389 0.00056 0.00000 -0.03698 -0.04229 0.57159 A57 1.83997 -0.00009 0.00000 0.02529 0.01892 1.85889 A58 1.45811 -0.00062 0.00000 0.00538 0.00497 1.46308 D1 -1.54991 -0.00020 0.00000 -0.01657 -0.01887 -1.56878 D2 3.08127 0.00007 0.00000 -0.01999 -0.01915 3.06212 D3 0.49360 0.00009 0.00000 -0.00338 -0.00374 0.48985 D4 0.63521 -0.00049 0.00000 -0.00611 -0.01539 0.61982 D5 -1.01679 -0.00021 0.00000 -0.00952 -0.01567 -1.03247 D6 2.67871 -0.00019 0.00000 0.00709 -0.00026 2.67845 D7 2.62757 -0.00013 0.00000 -0.00147 -0.00502 2.62256 D8 0.97557 0.00015 0.00000 -0.00489 -0.00530 0.97028 D9 -1.61210 0.00017 0.00000 0.01172 0.01011 -1.60199 D10 -0.82723 0.00075 0.00000 -0.01299 -0.01208 -0.83931 D11 1.26770 0.00059 0.00000 0.00842 0.00943 1.27713 D12 -2.97854 0.00025 0.00000 -0.00690 -0.00737 -2.98590 D13 -2.99704 0.00047 0.00000 -0.05684 -0.05292 -3.04996 D14 -0.90211 0.00031 0.00000 -0.03543 -0.03141 -0.93352 D15 1.13484 -0.00003 0.00000 -0.05074 -0.04820 1.08663 D16 1.27762 0.00015 0.00000 -0.04355 -0.04276 1.23486 D17 -2.91063 -0.00001 0.00000 -0.02214 -0.02125 -2.93188 D18 -0.87369 -0.00035 0.00000 -0.03745 -0.03804 -0.91173 D19 -0.35062 0.00090 0.00000 0.22312 0.22113 -0.12949 D20 1.86124 -0.00031 0.00000 0.23992 0.23565 2.09689 D21 -2.37840 0.00058 0.00000 0.23251 0.22856 -2.14984 D22 0.73975 0.00032 0.00000 -0.04995 -0.05183 0.68792 D23 -1.24199 0.00008 0.00000 -0.04850 -0.05029 -1.29227 D24 3.08154 -0.00012 0.00000 -0.04410 -0.04516 3.03637 D25 2.75761 0.00051 0.00000 -0.03387 -0.03529 2.72232 D26 0.77587 0.00026 0.00000 -0.03241 -0.03375 0.74212 D27 -1.18379 0.00006 0.00000 -0.02801 -0.02862 -1.21242 D28 -1.48762 0.00147 0.00000 -0.02972 -0.03075 -1.51837 D29 2.81383 0.00122 0.00000 -0.02827 -0.02921 2.78462 D30 0.85417 0.00102 0.00000 -0.02387 -0.02408 0.83008 D31 0.10232 -0.00041 0.00000 0.03166 0.03171 0.13402 D32 -2.01384 -0.00020 0.00000 0.03089 0.03173 -1.98211 D33 2.25413 -0.00008 0.00000 0.03891 0.03981 2.29394 D34 2.18455 -0.00090 0.00000 0.03878 0.03749 2.22204 D35 0.06840 -0.00069 0.00000 0.03801 0.03751 0.10591 D36 -1.94682 -0.00057 0.00000 0.04602 0.04559 -1.90123 D37 -2.47791 -0.00017 0.00000 0.04499 0.04343 -2.43448 D38 1.68912 0.00004 0.00000 0.04422 0.04345 1.73257 D39 -0.32610 0.00015 0.00000 0.05224 0.05153 -0.27457 D40 1.31601 -0.00037 0.00000 -0.02017 -0.02292 1.29308 D41 -0.79909 -0.00014 0.00000 -0.02463 -0.02631 -0.82540 D42 -2.83011 -0.00016 0.00000 -0.01757 -0.01827 -2.84839 D43 -2.55192 -0.00007 0.00000 0.02471 0.02288 -2.52904 D44 1.61617 0.00016 0.00000 0.02025 0.01949 1.63566 D45 -0.41486 0.00015 0.00000 0.02731 0.02753 -0.38733 D46 0.60055 -0.00003 0.00000 0.00076 -0.00099 0.59955 D47 -1.51455 0.00021 0.00000 -0.00370 -0.00438 -1.51893 D48 2.73761 0.00019 0.00000 0.00336 0.00366 2.74127 D49 -1.81357 -0.00113 0.00000 -0.06977 -0.07203 -1.88559 D50 0.13250 -0.00017 0.00000 -0.06822 -0.07145 0.06106 D51 2.02588 -0.00089 0.00000 -0.08020 -0.08137 1.94451 D52 3.08114 -0.00033 0.00000 0.02110 0.02165 3.10279 D53 -1.25598 0.00064 0.00000 0.02265 0.02223 -1.23375 D54 0.63740 -0.00008 0.00000 0.01067 0.01230 0.64970 D55 0.72277 -0.00025 0.00000 -0.04720 -0.04929 0.67348 D56 2.66884 0.00072 0.00000 -0.04565 -0.04871 2.62013 D57 -1.72097 0.00000 0.00000 -0.05762 -0.05863 -1.77960 D58 0.01269 0.00003 0.00000 0.02365 0.02289 0.03558 D59 -3.14066 -0.00014 0.00000 0.01947 0.01918 -3.12148 D60 -0.50494 0.00054 0.00000 0.05352 0.05351 -0.45142 D61 2.62490 0.00037 0.00000 0.04934 0.04980 2.67470 D62 -3.11737 0.00007 0.00000 -0.00163 -0.00249 -3.11986 D63 0.01246 -0.00010 0.00000 -0.00581 -0.00620 0.00626 D64 0.43586 -0.00068 0.00000 -0.03286 -0.03115 0.40471 D65 2.55274 -0.00073 0.00000 -0.02412 -0.02214 2.53061 D66 -1.64174 -0.00038 0.00000 -0.02972 -0.02813 -1.66987 D67 -1.26606 0.00033 0.00000 -0.16231 -0.15505 -1.42111 D68 -0.33122 -0.00010 0.00000 -0.25153 -0.25058 -0.58180 D69 -0.09705 0.00064 0.00000 0.07710 0.07736 -0.01970 D70 -2.34321 0.00036 0.00000 -0.01460 -0.01763 -2.36084 D71 0.22912 0.00122 0.00000 0.02835 0.02715 0.25626 D72 -1.78632 0.00004 0.00000 0.01253 0.01363 -1.77269 D73 1.25432 0.00022 0.00000 0.02074 0.02155 1.27587 D74 2.12122 0.00116 0.00000 0.01289 0.00989 2.13111 D75 0.10578 -0.00003 0.00000 -0.00294 -0.00362 0.10215 D76 -3.13676 0.00016 0.00000 0.00527 0.00430 -3.13247 D77 -1.58910 0.00079 0.00000 0.01387 0.01213 -1.57698 D78 2.67864 -0.00040 0.00000 -0.00196 -0.00139 2.67725 D79 -0.56390 -0.00021 0.00000 0.00625 0.00653 -0.55737 D80 1.84679 0.00026 0.00000 0.00383 0.00321 1.85000 D81 -0.10478 0.00007 0.00000 0.00462 0.00479 -0.10000 D82 -2.80224 0.00064 0.00000 0.00212 0.00098 -2.80126 D83 -1.76191 -0.00095 0.00000 0.01133 0.01337 -1.74854 D84 -0.06163 -0.00004 0.00000 0.00015 0.00095 -0.06068 D85 -3.12499 -0.00015 0.00000 -0.00683 -0.00571 -3.13069 D86 -0.38475 0.00003 0.00000 -0.04242 -0.04165 -0.42641 D87 1.75605 0.00024 0.00000 -0.04355 -0.04338 1.71267 D88 -2.53487 -0.00048 0.00000 -0.05306 -0.05289 -2.58776 D89 2.76783 0.00019 0.00000 -0.03854 -0.03822 2.72962 D90 -1.37455 0.00040 0.00000 -0.03967 -0.03995 -1.41449 D91 0.61771 -0.00031 0.00000 -0.04918 -0.04945 0.56826 D92 0.06638 -0.00014 0.00000 -0.00490 -0.00470 0.06168 D93 2.09402 -0.00025 0.00000 0.00562 0.00609 2.10011 D94 -1.96757 -0.00010 0.00000 0.01280 0.01353 -1.95404 D95 -0.00400 0.00004 0.00000 0.00250 0.00191 -0.00209 D96 -2.03430 0.00039 0.00000 0.00264 0.00272 -2.03158 D97 2.03672 0.00063 0.00000 -0.00572 -0.00674 2.02998 D98 0.97308 -0.00042 0.00000 0.04071 0.04456 1.01764 D99 1.45829 -0.00013 0.00000 -0.02201 -0.02375 1.43454 D100 -1.04151 0.00002 0.00000 0.04947 0.05436 -0.98714 D101 -0.55630 0.00031 0.00000 -0.01325 -0.01395 -0.57024 D102 3.11405 -0.00006 0.00000 0.04028 0.04376 -3.12538 D103 -2.68393 0.00023 0.00000 -0.02244 -0.02455 -2.70848 Item Value Threshold Converged? Maximum Force 0.008792 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.183601 0.001800 NO RMS Displacement 0.043759 0.001200 NO Predicted change in Energy=-1.443443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664780 -0.160797 1.316726 2 6 0 0.855613 -0.931050 0.052253 3 6 0 2.362094 1.504946 0.523644 4 6 0 1.019598 1.331183 1.194115 5 1 0 -0.355494 -0.269881 1.720737 6 1 0 1.333012 -0.624301 2.081564 7 1 0 0.235674 1.859946 0.606797 8 1 0 1.012587 1.811108 2.190156 9 6 0 -1.001736 -0.850107 -1.054349 10 6 0 -1.497761 0.427711 -0.901609 11 1 0 2.968639 2.333140 0.877377 12 1 0 0.691328 -2.002253 0.109672 13 6 0 2.770916 0.673221 -0.433736 14 6 0 1.895719 -0.448610 -0.921534 15 1 0 1.399935 -0.097220 -1.855938 16 1 0 2.534584 -1.302697 -1.232138 17 1 0 3.738302 0.763819 -0.919759 18 8 0 -1.784993 -1.736634 -0.294893 19 8 0 -2.516998 0.450723 0.045670 20 6 0 -2.725153 -0.939241 0.459978 21 1 0 -1.239872 1.388825 -1.279795 22 1 0 -0.521706 -1.347417 -1.875015 23 1 0 -3.738763 -1.246301 0.173963 24 1 0 -2.471461 -1.005904 1.521823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492850 0.000000 3 C 2.506901 2.902719 0.000000 4 C 1.538484 2.539378 1.510636 0.000000 5 H 1.102762 2.165125 3.459527 2.175227 0.000000 6 H 1.116399 2.107156 2.831928 2.170187 1.762630 7 H 2.184384 2.912302 2.157453 1.113135 2.475178 8 H 2.184550 3.480618 2.166141 1.105656 2.534268 9 C 2.978997 2.163531 4.399056 3.728191 2.907816 10 C 3.153401 2.880009 4.253265 3.397855 2.944165 11 H 3.423524 3.975003 1.085784 2.214272 4.305442 12 H 2.201964 1.085247 3.906825 3.520735 2.586983 13 C 2.862780 2.545242 1.332471 2.479904 3.912241 14 C 2.570574 1.504270 2.474354 2.900210 3.475845 15 H 3.257345 2.152383 3.025740 3.389368 3.987975 16 H 3.361073 2.146329 3.315929 3.888343 4.258959 17 H 3.911945 3.482425 2.127588 3.490231 4.979952 18 O 3.328959 2.782495 5.326930 4.415244 2.873603 19 O 3.480410 3.644701 5.014518 3.821211 2.827935 20 C 3.582128 3.603913 5.644306 4.440377 2.766376 21 H 3.573647 3.398121 4.029893 3.350934 3.540709 22 H 3.605971 2.405147 4.712308 4.355465 3.757412 23 H 4.677117 4.606788 6.701649 5.506917 3.846091 24 H 3.254579 3.637948 5.537508 4.213890 2.249137 6 7 8 9 10 6 H 0.000000 7 H 3.090400 0.000000 8 H 2.458797 1.764371 0.000000 9 C 3.916119 3.411008 4.654716 0.000000 10 C 4.244918 2.707653 4.215999 1.379199 0.000000 11 H 3.587729 2.786794 2.412892 5.443207 5.171477 12 H 2.489752 3.920629 4.355840 2.355600 3.423379 13 C 3.174565 2.986382 3.357278 4.115652 4.301254 14 C 3.060409 3.228153 3.945740 2.928153 3.504859 15 H 3.973187 3.354261 4.490283 2.641478 3.095632 16 H 3.589515 4.320762 4.870766 3.569595 4.400383 17 H 4.089038 3.974955 4.265901 5.009075 5.246871 18 O 4.075143 4.222740 5.156394 1.405772 2.266053 19 O 4.485880 3.142925 4.348269 2.279961 1.391658 20 C 4.381487 4.077193 4.952640 2.295931 2.286694 21 H 4.687339 2.440988 4.158420 2.262819 1.064552 22 H 4.429153 4.125554 5.371774 1.072958 2.247506 23 H 5.454240 5.062832 5.999010 3.026060 2.996876 24 H 3.864318 4.047092 4.529992 2.970022 2.979324 11 12 13 14 15 11 H 0.000000 12 H 4.956929 0.000000 13 C 2.124486 3.431929 0.000000 14 C 3.482150 2.219853 1.504135 0.000000 15 H 3.979761 2.827525 2.120337 1.114625 0.000000 16 H 4.225846 2.384832 2.144190 1.110896 1.769104 17 H 2.506959 4.242043 1.086399 2.205697 2.661913 18 O 6.366655 2.523172 5.155869 3.949598 3.907468 19 O 5.858963 4.039127 5.314261 4.606121 4.388476 20 C 6.580423 3.595142 5.797028 4.847860 4.805082 21 H 4.822519 4.142410 4.161049 3.651910 3.083643 22 H 5.771020 2.416453 4.123303 2.749713 2.292610 23 H 7.635210 4.494587 6.813941 5.795154 5.643324 24 H 6.415545 3.604181 5.841763 5.035159 5.217536 16 17 18 19 20 16 H 0.000000 17 H 2.411847 0.000000 18 O 4.441337 6.095040 0.000000 19 O 5.497796 6.337102 2.331597 0.000000 20 C 5.537164 6.824979 1.445533 1.465258 0.000000 21 H 4.636063 5.030157 3.321999 2.065900 3.263857 22 H 3.123491 4.849484 2.060138 3.302050 3.236353 23 H 6.429245 7.819419 2.068205 2.095008 1.097040 24 H 5.721266 6.903217 2.075009 2.074335 1.093763 21 22 23 24 21 H 0.000000 22 H 2.890860 0.000000 23 H 3.911746 3.815494 0.000000 24 H 3.885950 3.931499 1.865629 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714756 0.608471 1.139539 2 6 0 0.589941 -0.816300 0.711697 3 6 0 2.786416 0.815637 -0.256836 4 6 0 1.495668 1.488090 0.147884 5 1 0 -0.265418 1.066462 1.353048 6 1 0 1.255342 0.606504 2.116325 7 1 0 0.875067 1.683300 -0.755342 8 1 0 1.692066 2.482922 0.588579 9 6 0 -1.217603 -0.994523 -0.463839 10 6 0 -1.294883 0.139584 -1.244876 11 1 0 3.634272 1.472534 -0.425816 12 1 0 0.113561 -1.491864 1.414859 13 6 0 2.868404 -0.508578 -0.380170 14 6 0 1.668429 -1.389883 -0.166195 15 1 0 1.248184 -1.624046 -1.171655 16 1 0 2.000338 -2.366082 0.247279 17 1 0 3.787881 -1.019488 -0.651820 18 8 0 -2.186205 -0.915029 0.551880 19 8 0 -2.202459 1.047300 -0.707225 20 6 0 -2.795978 0.392478 0.461503 21 1 0 -0.781406 0.502028 -2.104088 22 1 0 -0.958908 -2.011574 -0.687272 23 1 0 -3.869884 0.255816 0.283890 24 1 0 -2.512688 0.975462 1.342522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2223177 0.7334751 0.6668988 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 375.4297857744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002419 -0.000130 0.001010 Ang= -0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0513 S= 0.6407 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.381013138640E-01 A.U. after 23 cycles NFock= 22 Conv=0.60D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0250 S= 0.6292 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0250, after 0.7538 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003254410 -0.000326463 0.001760426 2 6 0.003796811 0.004361218 -0.000250138 3 6 -0.006383783 0.003605138 0.007181873 4 6 0.004291154 0.001313483 -0.003664845 5 1 -0.002457206 -0.000609978 -0.001506272 6 1 -0.000356118 0.000587100 0.000809246 7 1 0.001829540 -0.001074604 0.000064787 8 1 0.000413031 -0.000755198 0.000158536 9 6 0.005168715 -0.007178655 -0.003733182 10 6 -0.005075363 0.010806366 0.001893510 11 1 -0.000350124 0.000377084 0.000230425 12 1 0.000005166 0.000525186 0.000132275 13 6 -0.002685851 -0.003728649 -0.001522665 14 6 -0.000907797 -0.003165578 -0.002932989 15 1 0.000050532 -0.000441294 -0.000049728 16 1 -0.000089350 -0.000561690 -0.000106970 17 1 -0.000342786 -0.000142704 -0.000318197 18 8 0.000116625 -0.005522072 0.000004622 19 8 0.001056362 -0.002494022 -0.001264680 20 6 -0.001551770 0.003860598 0.000684751 21 1 0.000243988 0.000396810 0.000370302 22 1 0.000787194 -0.000199149 -0.000369763 23 1 -0.000372364 0.000941296 0.000114322 24 1 -0.000441014 -0.000574223 0.002314354 ------------------------------------------------------------------- Cartesian Forces: Max 0.010806366 RMS 0.002761690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008958857 RMS 0.001254259 Search for a saddle point. Step number 23 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05709 -0.00429 0.00108 0.00234 0.00255 Eigenvalues --- 0.00570 0.00671 0.00871 0.01043 0.01205 Eigenvalues --- 0.01427 0.01494 0.01538 0.01749 0.01944 Eigenvalues --- 0.02032 0.02113 0.02414 0.02678 0.02858 Eigenvalues --- 0.03058 0.03192 0.03219 0.03490 0.03649 Eigenvalues --- 0.03766 0.04157 0.04221 0.04363 0.04695 Eigenvalues --- 0.04984 0.05259 0.05683 0.06175 0.06308 Eigenvalues --- 0.06886 0.07478 0.08107 0.09842 0.10313 Eigenvalues --- 0.10760 0.13962 0.17034 0.18314 0.21373 Eigenvalues --- 0.21802 0.22469 0.23151 0.24157 0.25078 Eigenvalues --- 0.25443 0.25833 0.26039 0.26256 0.26308 Eigenvalues --- 0.27248 0.27372 0.27845 0.29665 0.30419 Eigenvalues --- 0.31762 0.32163 0.33146 0.38058 0.44310 Eigenvalues --- 0.56037 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.81871 -0.19661 -0.12845 0.11845 -0.10647 D77 R14 D6 A27 D3 1 -0.10270 -0.09513 0.09418 0.08865 0.08717 RFO step: Lambda0=1.944213979D-08 Lambda=-5.00703682D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.02862771 RMS(Int)= 0.00448301 Iteration 2 RMS(Cart)= 0.00354695 RMS(Int)= 0.00199561 Iteration 3 RMS(Cart)= 0.00005269 RMS(Int)= 0.00199489 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00199489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82108 0.00127 0.00000 -0.00902 -0.00717 2.81391 R2 2.90731 -0.00053 0.00000 0.00289 0.00558 2.91289 R3 2.08392 0.00229 0.00000 0.01314 0.02000 2.10392 R4 2.10969 0.00010 0.00000 -0.00348 -0.00348 2.10621 R5 4.08848 0.00053 0.00000 0.01356 0.01509 4.10357 R6 2.05082 -0.00051 0.00000 0.00076 0.00076 2.05158 R7 2.84266 -0.00242 0.00000 -0.00616 -0.00630 2.83636 R8 2.85469 -0.00711 0.00000 -0.02337 -0.02251 2.83218 R9 8.03751 -0.00139 0.00000 0.05507 0.05338 8.09089 R10 2.05184 0.00017 0.00000 -0.00043 -0.00043 2.05140 R11 2.51800 0.00540 0.00000 0.00930 0.00845 2.52646 R12 2.10352 -0.00183 0.00000 -0.01815 -0.01851 2.08501 R13 2.08939 -0.00019 0.00000 0.00001 0.00001 2.08939 R14 4.25025 0.00012 0.00000 -0.10783 -0.10264 4.14761 R15 7.64790 0.00080 0.00000 0.18146 0.17839 7.82629 R16 2.60631 0.00896 0.00000 0.03720 0.03810 2.64441 R17 2.65652 0.00314 0.00000 0.02804 0.02822 2.68475 R18 2.02760 0.00073 0.00000 -0.00060 -0.00060 2.02700 R19 2.62985 -0.00173 0.00000 -0.01517 -0.01839 2.61146 R20 2.01171 0.00029 0.00000 -0.00159 -0.00159 2.01012 R21 2.84240 0.00009 0.00000 -0.00610 -0.00650 2.83590 R22 2.05300 -0.00017 0.00000 0.00038 0.00038 2.05338 R23 2.10634 -0.00012 0.00000 -0.00198 -0.00198 2.10436 R24 2.09929 0.00041 0.00000 0.00060 0.00060 2.09989 R25 2.73166 0.00445 0.00000 0.02875 0.02925 2.76091 R26 2.76894 -0.00035 0.00000 -0.01325 -0.01584 2.75310 R27 2.07311 0.00005 0.00000 0.00028 0.00028 2.07338 R28 2.06691 0.00169 0.00000 0.01399 0.01194 2.07885 A1 1.98600 0.00048 0.00000 -0.01055 -0.01408 1.97192 A2 1.95794 -0.00045 0.00000 -0.06033 -0.06132 1.89663 A3 1.86456 0.00044 0.00000 0.02799 0.02975 1.89431 A4 1.91612 -0.00035 0.00000 0.03987 0.04777 1.96389 A5 1.89566 -0.00059 0.00000 -0.00769 -0.00821 1.88746 A6 1.83561 0.00048 0.00000 0.01350 0.00851 1.84412 A7 1.87988 0.00037 0.00000 -0.02215 -0.02109 1.85879 A8 2.03210 -0.00064 0.00000 -0.01304 -0.01431 2.01779 A9 2.06148 0.00163 0.00000 0.02888 0.03057 2.09205 A10 1.50478 -0.00014 0.00000 0.00174 0.00342 1.50820 A11 1.82397 -0.00115 0.00000 -0.00008 -0.00251 1.82146 A12 2.04371 -0.00067 0.00000 -0.00707 -0.00788 2.03583 A13 0.81358 0.00025 0.00000 -0.02656 -0.02558 0.78800 A14 2.02594 -0.00029 0.00000 0.00625 0.00667 2.03261 A15 2.11737 -0.00111 0.00000 -0.00577 -0.00630 2.11106 A16 2.51377 -0.00051 0.00000 0.01187 0.01180 2.52557 A17 1.45008 -0.00096 0.00000 0.00520 0.00419 1.45427 A18 2.13980 0.00139 0.00000 -0.00039 -0.00030 2.13950 A19 1.93038 0.00013 0.00000 0.00056 0.00169 1.93206 A20 1.91802 0.00019 0.00000 0.00299 0.00487 1.92289 A21 1.92590 -0.00040 0.00000 -0.01038 -0.01194 1.91395 A22 1.91457 -0.00023 0.00000 -0.01267 -0.01493 1.89964 A23 1.93429 -0.00009 0.00000 0.01297 0.01301 1.94730 A24 1.83865 0.00040 0.00000 0.00666 0.00749 1.84614 A25 2.62679 0.00130 0.00000 0.11700 0.11189 2.73868 A26 1.58621 0.00041 0.00000 -0.04407 -0.04372 1.54249 A27 1.86165 -0.00041 0.00000 0.00268 0.00192 1.86357 A28 1.75016 0.00079 0.00000 0.00243 0.00328 1.75344 A29 1.56059 -0.00031 0.00000 0.00644 0.00700 1.56760 A30 1.90082 -0.00123 0.00000 -0.01213 -0.01203 1.88879 A31 2.31180 0.00089 0.00000 -0.00303 -0.00375 2.30806 A32 1.95001 0.00044 0.00000 0.00974 0.01003 1.96004 A33 1.51615 -0.00066 0.00000 -0.02338 -0.02283 1.49332 A34 2.01791 -0.00045 0.00000 0.00252 0.00207 2.01998 A35 1.23506 0.00076 0.00000 0.02393 0.02340 1.25846 A36 1.93275 -0.00048 0.00000 -0.00275 -0.00266 1.93009 A37 2.36030 0.00015 0.00000 -0.00136 -0.00089 2.35941 A38 1.98702 0.00030 0.00000 0.00432 0.00372 1.99074 A39 2.11769 0.00229 0.00000 0.01479 0.01469 2.13238 A40 2.14431 -0.00077 0.00000 -0.00652 -0.00648 2.13783 A41 2.02109 -0.00152 0.00000 -0.00821 -0.00817 2.01293 A42 2.01704 -0.00336 0.00000 -0.02990 -0.02992 1.98712 A43 1.91371 0.00074 0.00000 0.00573 0.00594 1.91966 A44 1.90928 0.00077 0.00000 0.00770 0.00755 1.91683 A45 1.87083 0.00131 0.00000 0.01040 0.01093 1.88176 A46 1.90654 0.00131 0.00000 0.00940 0.00885 1.91538 A47 1.83774 -0.00052 0.00000 -0.00085 -0.00095 1.83679 A48 1.87195 -0.00120 0.00000 -0.00396 -0.00599 1.86597 A49 1.85545 0.00171 0.00000 0.02043 0.02067 1.87612 A50 1.85795 0.00117 0.00000 -0.00345 -0.00210 1.85586 A51 1.88639 0.00016 0.00000 0.00963 0.01050 1.89689 A52 1.89916 -0.00089 0.00000 -0.00275 -0.00373 1.89544 A53 1.89975 -0.00068 0.00000 -0.01354 -0.01485 1.88490 A54 1.87483 0.00023 0.00000 0.01499 0.01488 1.88971 A55 2.03796 0.00014 0.00000 -0.00501 -0.00467 2.03328 A56 0.57159 -0.00036 0.00000 -0.04492 -0.04002 0.53157 A57 1.85889 -0.00032 0.00000 -0.06020 -0.05674 1.80215 A58 1.46308 0.00031 0.00000 -0.02916 -0.02752 1.43556 D1 -1.56878 -0.00046 0.00000 -0.03182 -0.03108 -1.59986 D2 3.06212 -0.00026 0.00000 -0.01753 -0.01931 3.04282 D3 0.48985 -0.00062 0.00000 -0.03044 -0.03142 0.45844 D4 0.61982 -0.00092 0.00000 -0.03618 -0.02710 0.59271 D5 -1.03247 -0.00072 0.00000 -0.02190 -0.01532 -1.04779 D6 2.67845 -0.00108 0.00000 -0.03481 -0.02743 2.65102 D7 2.62256 -0.00032 0.00000 -0.03496 -0.03243 2.59013 D8 0.97028 -0.00012 0.00000 -0.02068 -0.02065 0.94963 D9 -1.60199 -0.00048 0.00000 -0.03359 -0.03276 -1.63475 D10 -0.83931 -0.00017 0.00000 0.00727 0.00701 -0.83230 D11 1.27713 -0.00025 0.00000 -0.00625 -0.00737 1.26976 D12 -2.98590 0.00012 0.00000 -0.00244 -0.00240 -2.98830 D13 -3.04996 0.00034 0.00000 0.06376 0.06177 -2.98819 D14 -0.93352 0.00027 0.00000 0.05023 0.04739 -0.88613 D15 1.08663 0.00064 0.00000 0.05405 0.05236 1.13899 D16 1.23486 0.00028 0.00000 0.03062 0.02996 1.26482 D17 -2.93188 0.00021 0.00000 0.01710 0.01558 -2.91630 D18 -0.91173 0.00058 0.00000 0.02092 0.02055 -0.89118 D19 -0.12949 -0.00024 0.00000 0.15228 0.15294 0.02345 D20 2.09689 -0.00023 0.00000 0.12355 0.12380 2.22070 D21 -2.14984 -0.00082 0.00000 0.14115 0.14331 -2.00653 D22 0.68792 -0.00032 0.00000 -0.02962 -0.02786 0.66007 D23 -1.29227 0.00084 0.00000 -0.01821 -0.01665 -1.30892 D24 3.03637 0.00040 0.00000 -0.02951 -0.02846 3.00791 D25 2.72232 -0.00100 0.00000 -0.04469 -0.04348 2.67884 D26 0.74212 0.00015 0.00000 -0.03327 -0.03227 0.70985 D27 -1.21242 -0.00028 0.00000 -0.04457 -0.04408 -1.25650 D28 -1.51837 -0.00179 0.00000 -0.05155 -0.05090 -1.56927 D29 2.78462 -0.00064 0.00000 -0.04014 -0.03969 2.74493 D30 0.83008 -0.00107 0.00000 -0.05144 -0.05150 0.77858 D31 0.13402 -0.00003 0.00000 0.02595 0.02657 0.16059 D32 -1.98211 0.00006 0.00000 0.02899 0.02875 -1.95336 D33 2.29394 -0.00016 0.00000 0.02252 0.02227 2.31621 D34 2.22204 0.00055 0.00000 0.01483 0.01585 2.23789 D35 0.10591 0.00064 0.00000 0.01787 0.01803 0.12394 D36 -1.90123 0.00042 0.00000 0.01141 0.01156 -1.88967 D37 -2.43448 -0.00040 0.00000 0.01478 0.01624 -2.41824 D38 1.73257 -0.00032 0.00000 0.01782 0.01842 1.75100 D39 -0.27457 -0.00054 0.00000 0.01136 0.01195 -0.26262 D40 1.29308 0.00092 0.00000 -0.00610 -0.00525 1.28784 D41 -0.82540 0.00075 0.00000 -0.00185 -0.00263 -0.82802 D42 -2.84839 0.00045 0.00000 -0.00996 -0.01029 -2.85868 D43 -2.52904 0.00036 0.00000 0.01562 0.01668 -2.51236 D44 1.63566 0.00018 0.00000 0.01987 0.01931 1.65497 D45 -0.38733 -0.00012 0.00000 0.01176 0.01164 -0.37569 D46 0.59955 0.00036 0.00000 0.02361 0.02489 0.62445 D47 -1.51893 0.00018 0.00000 0.02786 0.02752 -1.49141 D48 2.74127 -0.00012 0.00000 0.01975 0.01985 2.76112 D49 -1.88559 0.00062 0.00000 -0.05372 -0.05299 -1.93859 D50 0.06106 -0.00030 0.00000 -0.06802 -0.06691 -0.00585 D51 1.94451 0.00043 0.00000 -0.05431 -0.05387 1.89064 D52 3.10279 0.00012 0.00000 -0.00596 -0.00591 3.09688 D53 -1.23375 -0.00080 0.00000 -0.02025 -0.01982 -1.25357 D54 0.64970 -0.00007 0.00000 -0.00655 -0.00679 0.64291 D55 0.67348 -0.00034 0.00000 -0.03208 -0.03107 0.64241 D56 2.62013 -0.00127 0.00000 -0.04637 -0.04499 2.57515 D57 -1.77960 -0.00054 0.00000 -0.03267 -0.03195 -1.81155 D58 0.03558 -0.00028 0.00000 -0.01736 -0.01726 0.01832 D59 -3.12148 0.00005 0.00000 -0.01258 -0.01254 -3.13402 D60 -0.45142 -0.00083 0.00000 0.01519 0.01466 -0.43677 D61 2.67470 -0.00050 0.00000 0.01997 0.01938 2.69408 D62 -3.11986 -0.00029 0.00000 -0.00879 -0.00849 -3.12836 D63 0.00626 0.00003 0.00000 -0.00401 -0.00377 0.00249 D64 0.40471 0.00089 0.00000 0.00910 0.00618 0.41089 D65 2.53061 0.00103 0.00000 0.00352 0.00175 2.53235 D66 -1.66987 0.00104 0.00000 0.01606 0.01354 -1.65633 D67 -1.42111 -0.00050 0.00000 -0.16672 -0.17464 -1.59574 D68 -0.58180 0.00040 0.00000 -0.18062 -0.18257 -0.76437 D69 -0.01970 -0.00099 0.00000 -0.06441 -0.06766 -0.08736 D70 -2.36084 -0.00009 0.00000 -0.05563 -0.05592 -2.41676 D71 0.25626 -0.00081 0.00000 0.01030 0.01037 0.26663 D72 -1.77269 0.00000 0.00000 0.01718 0.01728 -1.75541 D73 1.27587 -0.00052 0.00000 0.02049 0.02007 1.29594 D74 2.13111 -0.00060 0.00000 0.00917 0.00989 2.14100 D75 0.10215 0.00020 0.00000 0.01604 0.01680 0.11896 D76 -3.13247 -0.00031 0.00000 0.01935 0.01960 -3.11287 D77 -1.57698 -0.00043 0.00000 -0.00020 0.00024 -1.57674 D78 2.67725 0.00038 0.00000 0.00667 0.00715 2.68440 D79 -0.55737 -0.00014 0.00000 0.00998 0.00995 -0.54742 D80 1.85000 -0.00055 0.00000 -0.01495 -0.01575 1.83425 D81 -0.10000 -0.00005 0.00000 -0.01496 -0.01532 -0.11531 D82 -2.80126 -0.00048 0.00000 -0.00488 -0.00458 -2.80584 D83 -1.74854 0.00108 0.00000 0.01766 0.01639 -1.73215 D84 -0.06068 -0.00016 0.00000 -0.01056 -0.01127 -0.07195 D85 -3.13069 0.00023 0.00000 -0.01287 -0.01324 3.13926 D86 -0.42641 0.00028 0.00000 -0.00460 -0.00519 -0.43159 D87 1.71267 -0.00002 0.00000 -0.00932 -0.00932 1.70335 D88 -2.58776 0.00069 0.00000 -0.00034 -0.00024 -2.58800 D89 2.72962 -0.00003 0.00000 -0.00906 -0.00959 2.72003 D90 -1.41449 -0.00032 0.00000 -0.01378 -0.01372 -1.42822 D91 0.56826 0.00038 0.00000 -0.00479 -0.00464 0.56362 D92 0.06168 0.00015 0.00000 0.00950 0.00972 0.07140 D93 2.10011 0.00004 0.00000 -0.00325 -0.00346 2.09665 D94 -1.95404 -0.00028 0.00000 -0.00482 -0.00468 -1.95872 D95 -0.00209 0.00008 0.00000 0.00052 0.00081 -0.00128 D96 -2.03158 -0.00039 0.00000 -0.00217 -0.00299 -2.03458 D97 2.02998 -0.00026 0.00000 0.00290 0.00271 2.03268 D98 1.01764 0.00090 0.00000 0.03186 0.02729 1.04494 D99 1.43454 0.00100 0.00000 -0.00319 -0.00201 1.43254 D100 -0.98714 -0.00013 0.00000 0.02948 0.02388 -0.96327 D101 -0.57024 -0.00004 0.00000 -0.00558 -0.00542 -0.57566 D102 -3.12538 0.00049 0.00000 0.03883 0.03487 -3.09051 D103 -2.70848 0.00058 0.00000 0.00377 0.00557 -2.70291 Item Value Threshold Converged? Maximum Force 0.008959 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.177077 0.001800 NO RMS Displacement 0.031513 0.001200 NO Predicted change in Energy=-2.159775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647277 -0.138334 1.304629 2 6 0 0.870586 -0.910964 0.051447 3 6 0 2.379410 1.493714 0.535574 4 6 0 1.029811 1.348892 1.171011 5 1 0 -0.408949 -0.279706 1.627032 6 1 0 1.270955 -0.585870 2.112698 7 1 0 0.285885 1.879021 0.552226 8 1 0 0.994198 1.832882 2.164474 9 6 0 -0.994396 -0.838329 -1.058527 10 6 0 -1.524690 0.443410 -0.873756 11 1 0 3.001075 2.305547 0.900113 12 1 0 0.706252 -1.981605 0.124645 13 6 0 2.781259 0.654214 -0.424205 14 6 0 1.907749 -0.454929 -0.933000 15 1 0 1.416059 -0.100230 -1.867070 16 1 0 2.537392 -1.316352 -1.243312 17 1 0 3.756571 0.731978 -0.896878 18 8 0 -1.777500 -1.755535 -0.307599 19 8 0 -2.522444 0.423302 0.082172 20 6 0 -2.721262 -0.964445 0.478559 21 1 0 -1.295174 1.415081 -1.240707 22 1 0 -0.510975 -1.305066 -1.894600 23 1 0 -3.741711 -1.254183 0.198285 24 1 0 -2.458532 -1.060280 1.542497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489057 0.000000 3 C 2.501062 2.879827 0.000000 4 C 1.541437 2.527000 1.498723 0.000000 5 H 1.113348 2.125597 3.480121 2.220432 0.000000 6 H 1.114558 2.124792 2.835606 2.165232 1.775299 7 H 2.183217 2.894248 2.128752 1.103339 2.509603 8 H 2.178389 3.465380 2.164986 1.105660 2.592430 9 C 2.961350 2.171515 4.400245 3.721854 2.804824 10 C 3.130692 2.903046 4.281512 3.395062 2.832263 11 H 3.417097 3.950337 1.085555 2.207816 4.340531 12 H 2.189404 1.085650 3.878939 3.505964 2.529288 13 C 2.858474 2.515292 1.336943 2.468777 3.906047 14 C 2.587664 1.500937 2.485232 2.907130 3.457102 15 H 3.263764 2.153030 3.039967 3.388078 3.946088 16 H 3.384119 2.149181 3.329544 3.899395 4.241984 17 H 3.907913 3.453620 2.128081 3.477350 4.974453 18 O 3.330790 2.802601 5.343075 4.439003 2.791737 19 O 3.443395 3.646075 5.037810 3.828943 2.710659 20 C 3.565377 3.617549 5.662390 4.461118 2.671077 21 H 3.558785 3.430839 4.082147 3.350570 3.446973 22 H 3.596927 2.418910 4.700345 4.337682 3.669286 23 H 4.661795 4.627380 6.718097 5.521741 3.754760 24 H 3.248480 3.650829 5.562595 4.255662 2.194820 6 7 8 9 10 6 H 0.000000 7 H 3.079144 0.000000 8 H 2.435085 1.761584 0.000000 9 C 3.905410 3.408466 4.634395 0.000000 10 C 4.218289 2.715251 4.184050 1.399360 0.000000 11 H 3.581057 2.770416 2.418589 5.448305 5.205450 12 H 2.493857 3.906913 4.335220 2.366259 3.443052 13 C 3.202296 2.946262 3.359182 4.109212 4.334481 14 C 3.114310 3.206815 3.957651 2.930052 3.548544 15 H 4.011914 3.323811 4.490906 2.647419 3.151226 16 H 3.660638 4.301587 4.890003 3.568778 4.442279 17 H 4.119776 3.932082 4.267853 5.006365 5.289190 18 O 4.064361 4.266949 5.164319 1.420708 2.284689 19 O 4.419428 3.197934 4.323155 2.286447 1.381925 20 C 4.330304 4.139283 4.946918 2.315298 2.289672 21 H 4.672702 2.435076 4.124444 2.280683 1.063708 22 H 4.444205 4.093942 5.346807 1.072640 2.264268 23 H 5.407258 5.115054 5.985374 3.049631 2.991033 24 H 3.802535 4.141492 4.547372 2.993039 2.995234 11 12 13 14 15 11 H 0.000000 12 H 4.924149 0.000000 13 C 2.128154 3.399181 0.000000 14 C 3.489397 2.212002 1.500696 0.000000 15 H 3.994664 2.830253 2.124809 1.113579 0.000000 16 H 4.234079 2.380534 2.147915 1.111212 1.767884 17 H 2.505209 4.208503 1.086601 2.197316 2.666803 18 O 6.386371 2.531198 5.157786 3.957747 3.920562 19 O 5.892464 4.026147 5.332823 4.629090 4.425544 20 C 6.604218 3.592732 5.806270 4.866195 4.833867 21 H 4.881986 4.172214 4.226452 3.721604 3.168482 22 H 5.760334 2.452896 4.103613 2.738181 2.272851 23 H 7.656984 4.507654 6.824852 5.816787 5.674495 24 H 6.445833 3.588175 5.853445 5.055586 5.249696 16 17 18 19 20 16 H 0.000000 17 H 2.408749 0.000000 18 O 4.436973 6.095975 0.000000 19 O 5.512281 6.362378 2.335422 0.000000 20 C 5.544558 6.836081 1.461012 1.456878 0.000000 21 H 4.706303 5.109302 3.340080 2.059084 3.263701 22 H 3.117185 4.832903 2.079803 3.307702 3.260871 23 H 6.442763 7.833802 2.089354 2.077030 1.097186 24 H 5.725868 6.913049 2.090464 2.082703 1.100080 21 22 23 24 21 H 0.000000 22 H 2.905468 0.000000 23 H 3.896308 3.849729 0.000000 24 H 3.902184 3.958098 1.868435 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696830 0.619470 1.113961 2 6 0 0.608511 -0.806991 0.695991 3 6 0 2.797269 0.820079 -0.228881 4 6 0 1.503202 1.486898 0.127370 5 1 0 -0.333805 1.007039 1.278657 6 1 0 1.198555 0.666990 2.108070 7 1 0 0.922168 1.653324 -0.795700 8 1 0 1.668963 2.489467 0.563100 9 6 0 -1.204115 -0.992469 -0.485306 10 6 0 -1.311496 0.176811 -1.246528 11 1 0 3.653867 1.471488 -0.371486 12 1 0 0.132463 -1.475605 1.406604 13 6 0 2.874424 -0.508719 -0.354423 14 6 0 1.680533 -1.399380 -0.171566 15 1 0 1.269596 -1.629798 -1.180573 16 1 0 2.002754 -2.378631 0.243204 17 1 0 3.800754 -1.018494 -0.604910 18 8 0 -2.186270 -0.946641 0.540210 19 8 0 -2.215793 1.049489 -0.671726 20 6 0 -2.803135 0.376348 0.479101 21 1 0 -0.819108 0.565964 -2.105358 22 1 0 -0.930018 -1.997274 -0.741813 23 1 0 -3.876942 0.255045 0.289259 24 1 0 -2.524889 0.935413 1.384751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2305811 0.7315690 0.6626204 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 375.2288381983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003359 0.000449 -0.001435 Ang= -0.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0250 S= 0.6292 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.381801154998E-01 A.U. after 23 cycles NFock= 22 Conv=0.74D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0533 S= 0.6416 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0533, after 0.7544 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265698 0.000293239 0.000542835 2 6 0.001164135 -0.002801119 -0.003247517 3 6 0.000967672 -0.000293253 0.000305279 4 6 -0.001758480 -0.002842172 0.003452216 5 1 0.002674657 0.005009293 0.000813856 6 1 -0.000721291 -0.000470910 -0.000110648 7 1 -0.003095877 0.001197500 -0.001668791 8 1 0.000654577 0.000169860 0.000198988 9 6 -0.005462515 0.001950528 0.004673826 10 6 0.003725015 -0.007263609 -0.002264989 11 1 -0.000001254 0.000345762 0.000031456 12 1 -0.000219370 -0.000419512 -0.000449174 13 6 0.000898284 0.001260243 0.000023564 14 6 -0.001900783 -0.001196722 -0.000162169 15 1 0.000018920 -0.000085102 -0.000231886 16 1 -0.000202785 -0.000173262 0.000195282 17 1 0.000183409 0.000277880 -0.000111492 18 8 0.000453491 0.007103527 -0.000848971 19 8 -0.001615106 0.002171912 0.001828194 20 6 0.004264156 -0.003483796 -0.002544873 21 1 0.000817047 0.000025471 0.000306636 22 1 -0.000760694 -0.000046821 0.000862322 23 1 0.000594655 -0.000886703 -0.000222110 24 1 -0.000412165 0.000157769 -0.001371834 ------------------------------------------------------------------- Cartesian Forces: Max 0.007263609 RMS 0.002147775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005866122 RMS 0.000977802 Search for a saddle point. Step number 24 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05706 -0.00437 0.00102 0.00256 0.00298 Eigenvalues --- 0.00583 0.00795 0.00978 0.01083 0.01352 Eigenvalues --- 0.01461 0.01478 0.01583 0.01745 0.01957 Eigenvalues --- 0.01994 0.02168 0.02406 0.02665 0.02880 Eigenvalues --- 0.03054 0.03199 0.03216 0.03490 0.03632 Eigenvalues --- 0.03751 0.04159 0.04215 0.04337 0.04673 Eigenvalues --- 0.05018 0.05245 0.05675 0.06166 0.06297 Eigenvalues --- 0.06879 0.07456 0.08112 0.09834 0.10296 Eigenvalues --- 0.10725 0.14055 0.16781 0.18232 0.21465 Eigenvalues --- 0.21703 0.22430 0.23009 0.24249 0.25094 Eigenvalues --- 0.25449 0.25812 0.26034 0.26246 0.26305 Eigenvalues --- 0.27251 0.27345 0.27780 0.29678 0.30392 Eigenvalues --- 0.31947 0.32179 0.33153 0.38319 0.44511 Eigenvalues --- 0.55996 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.81810 -0.19719 -0.12793 0.12010 -0.10637 D77 D6 R14 A27 A33 1 -0.10180 0.09810 -0.09324 0.08983 -0.08797 RFO step: Lambda0=6.481039507D-09 Lambda=-4.70408048D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.03827096 RMS(Int)= 0.01239726 Iteration 2 RMS(Cart)= 0.00733922 RMS(Int)= 0.00330578 Iteration 3 RMS(Cart)= 0.00022719 RMS(Int)= 0.00329793 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00329793 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00329793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81391 0.00270 0.00000 0.01119 0.00801 2.82192 R2 2.91289 -0.00112 0.00000 -0.01148 -0.01404 2.89886 R3 2.10392 -0.00235 0.00000 -0.01267 -0.01533 2.08859 R4 2.10621 -0.00029 0.00000 0.00139 0.00139 2.10760 R5 4.10357 -0.00053 0.00000 -0.02056 -0.02564 4.07793 R6 2.05158 0.00042 0.00000 -0.00012 -0.00012 2.05146 R7 2.83636 -0.00112 0.00000 -0.00609 -0.00549 2.83087 R8 2.83218 0.00171 0.00000 0.00332 0.00241 2.83458 R9 8.09089 -0.00067 0.00000 0.07629 0.07812 8.16901 R10 2.05140 0.00027 0.00000 -0.00011 -0.00011 2.05129 R11 2.52646 0.00085 0.00000 0.00666 0.00802 2.53448 R12 2.08501 0.00357 0.00000 0.02219 0.02279 2.10780 R13 2.08939 0.00023 0.00000 0.00066 0.00066 2.09006 R14 4.14761 0.00124 0.00000 0.10675 0.10547 4.25308 R15 7.82629 -0.00193 0.00000 0.15700 0.15648 7.98277 R16 2.64441 -0.00536 0.00000 -0.01222 -0.01390 2.63051 R17 2.68475 -0.00587 0.00000 -0.03371 -0.03346 2.65129 R18 2.02700 -0.00099 0.00000 -0.00101 -0.00101 2.02598 R19 2.61146 0.00117 0.00000 0.01798 0.02221 2.63366 R20 2.01012 0.00009 0.00000 0.00131 0.00131 2.01143 R21 2.83590 0.00226 0.00000 0.01608 0.01718 2.85309 R22 2.05338 0.00023 0.00000 0.00038 0.00038 2.05376 R23 2.10436 0.00016 0.00000 -0.00047 -0.00047 2.10389 R24 2.09989 -0.00004 0.00000 -0.00085 -0.00085 2.09904 R25 2.76091 -0.00518 0.00000 -0.03445 -0.03611 2.72480 R26 2.75310 -0.00024 0.00000 0.01894 0.02439 2.77749 R27 2.07338 -0.00026 0.00000 0.00049 0.00049 2.07387 R28 2.07885 -0.00089 0.00000 -0.00659 -0.00066 2.07819 A1 1.97192 0.00073 0.00000 0.02175 0.02537 1.99729 A2 1.89663 0.00030 0.00000 0.05665 0.05544 1.95206 A3 1.89431 -0.00016 0.00000 -0.01622 -0.01863 1.87568 A4 1.96389 -0.00080 0.00000 -0.05548 -0.06457 1.89932 A5 1.88746 0.00026 0.00000 0.00640 0.00697 1.89443 A6 1.84412 -0.00039 0.00000 -0.01565 -0.00686 1.83726 A7 1.85879 -0.00050 0.00000 0.01698 0.01250 1.87129 A8 2.01779 0.00035 0.00000 0.00715 0.00901 2.02679 A9 2.09205 -0.00027 0.00000 -0.01119 -0.01330 2.07876 A10 1.50820 0.00024 0.00000 -0.00307 -0.00626 1.50195 A11 1.82146 0.00018 0.00000 -0.01452 -0.00823 1.81323 A12 2.03583 0.00002 0.00000 0.00576 0.00688 2.04271 A13 0.78800 0.00033 0.00000 -0.00424 -0.00799 0.78001 A14 2.03261 0.00007 0.00000 -0.00302 -0.00073 2.03189 A15 2.11106 -0.00010 0.00000 -0.01118 -0.01233 2.09874 A16 2.52557 0.00048 0.00000 0.02160 0.02199 2.54756 A17 1.45427 -0.00064 0.00000 -0.01717 -0.01534 1.43893 A18 2.13950 0.00004 0.00000 0.01417 0.01298 2.15248 A19 1.93206 -0.00047 0.00000 -0.00730 -0.00644 1.92562 A20 1.92289 0.00021 0.00000 0.00085 -0.00167 1.92123 A21 1.91395 0.00038 0.00000 0.00840 0.01026 1.92422 A22 1.89964 -0.00008 0.00000 0.00728 0.00840 1.90804 A23 1.94730 -0.00014 0.00000 -0.01283 -0.01235 1.93495 A24 1.84614 0.00013 0.00000 0.00421 0.00221 1.84835 A25 2.73868 -0.00222 0.00000 -0.15779 -0.15962 2.57906 A26 1.54249 -0.00071 0.00000 -0.02638 -0.03297 1.50952 A27 1.86357 0.00036 0.00000 0.00279 0.00217 1.86574 A28 1.75344 -0.00015 0.00000 -0.01814 -0.02127 1.73217 A29 1.56760 -0.00042 0.00000 0.00126 0.00229 1.56989 A30 1.88879 0.00077 0.00000 0.00990 0.01101 1.89980 A31 2.30806 -0.00019 0.00000 0.00283 0.00359 2.31165 A32 1.96004 -0.00051 0.00000 -0.00759 -0.00847 1.95157 A33 1.49332 0.00095 0.00000 -0.01424 -0.01375 1.47957 A34 2.01998 -0.00029 0.00000 0.01388 0.01001 2.02999 A35 1.25846 -0.00070 0.00000 0.00844 0.00993 1.26839 A36 1.93009 0.00018 0.00000 -0.00339 -0.00428 1.92581 A37 2.35941 0.00001 0.00000 -0.00553 -0.00574 2.35367 A38 1.99074 -0.00018 0.00000 0.00947 0.01050 2.00124 A39 2.13238 0.00012 0.00000 0.01486 0.01502 2.14740 A40 2.13783 -0.00026 0.00000 -0.00776 -0.00783 2.13000 A41 2.01293 0.00014 0.00000 -0.00709 -0.00718 2.00575 A42 1.98712 -0.00017 0.00000 -0.00810 -0.00714 1.97998 A43 1.91966 0.00012 0.00000 0.00289 0.00187 1.92152 A44 1.91683 -0.00022 0.00000 0.00080 0.00123 1.91807 A45 1.88176 -0.00004 0.00000 -0.00487 -0.00602 1.87574 A46 1.91538 0.00035 0.00000 0.00903 0.00955 1.92494 A47 1.83679 -0.00002 0.00000 0.00089 0.00103 1.83782 A48 1.86597 0.00159 0.00000 0.00749 0.00946 1.87542 A49 1.87612 -0.00234 0.00000 -0.02095 -0.02133 1.85478 A50 1.85586 -0.00016 0.00000 0.00692 0.00518 1.86104 A51 1.89689 -0.00063 0.00000 -0.01178 -0.01212 1.88477 A52 1.89544 0.00121 0.00000 0.00560 0.00513 1.90057 A53 1.88490 0.00043 0.00000 0.01216 0.01312 1.89802 A54 1.88971 -0.00058 0.00000 -0.01475 -0.01431 1.87540 A55 2.03328 -0.00027 0.00000 0.00245 0.00342 2.03670 A56 0.53157 0.00040 0.00000 -0.04395 -0.05205 0.47952 A57 1.80215 0.00041 0.00000 0.02153 0.00887 1.81101 A58 1.43556 -0.00032 0.00000 0.00421 0.00352 1.43909 D1 -1.59986 0.00067 0.00000 0.00278 -0.00174 -1.60160 D2 3.04282 0.00053 0.00000 -0.00455 -0.00386 3.03896 D3 0.45844 0.00033 0.00000 -0.00983 -0.01108 0.44735 D4 0.59271 0.00038 0.00000 -0.01058 -0.02434 0.56838 D5 -1.04779 0.00024 0.00000 -0.01790 -0.02646 -1.07425 D6 2.65102 0.00004 0.00000 -0.02318 -0.03368 2.61733 D7 2.59013 -0.00001 0.00000 -0.00793 -0.01358 2.57655 D8 0.94963 -0.00015 0.00000 -0.01525 -0.01570 0.93392 D9 -1.63475 -0.00035 0.00000 -0.02053 -0.02293 -1.65768 D10 -0.83230 -0.00025 0.00000 -0.00275 -0.00121 -0.83350 D11 1.26976 -0.00052 0.00000 0.00217 0.00402 1.27379 D12 -2.98830 -0.00002 0.00000 0.01266 0.01176 -2.97654 D13 -2.98819 -0.00059 0.00000 -0.05193 -0.04308 -3.03127 D14 -0.88613 -0.00086 0.00000 -0.04701 -0.03785 -0.92398 D15 1.13899 -0.00037 0.00000 -0.03652 -0.03012 1.10888 D16 1.26482 0.00018 0.00000 -0.00512 -0.00372 1.26110 D17 -2.91630 -0.00009 0.00000 -0.00020 0.00151 -2.91479 D18 -0.89118 0.00041 0.00000 0.01029 0.00925 -0.88193 D19 0.02345 0.00041 0.00000 0.20729 0.20278 0.22623 D20 2.22070 0.00101 0.00000 0.23860 0.22926 2.44996 D21 -2.00653 0.00066 0.00000 0.20698 0.20117 -1.80536 D22 0.66007 0.00016 0.00000 -0.05884 -0.06148 0.59859 D23 -1.30892 -0.00074 0.00000 -0.06325 -0.06563 -1.37455 D24 3.00791 -0.00012 0.00000 -0.05443 -0.05597 2.95195 D25 2.67884 0.00056 0.00000 -0.05104 -0.05303 2.62581 D26 0.70985 -0.00034 0.00000 -0.05545 -0.05718 0.65267 D27 -1.25650 0.00028 0.00000 -0.04663 -0.04751 -1.30401 D28 -1.56927 0.00064 0.00000 -0.04671 -0.04792 -1.61719 D29 2.74493 -0.00025 0.00000 -0.05112 -0.05208 2.69285 D30 0.77858 0.00036 0.00000 -0.04230 -0.04241 0.73617 D31 0.16059 0.00013 0.00000 0.01441 0.01402 0.17461 D32 -1.95336 0.00022 0.00000 0.02419 0.02533 -1.92803 D33 2.31621 0.00030 0.00000 0.02100 0.02231 2.33852 D34 2.23789 -0.00054 0.00000 0.01813 0.01575 2.25365 D35 0.12394 -0.00045 0.00000 0.02791 0.02706 0.15100 D36 -1.88967 -0.00037 0.00000 0.02472 0.02404 -1.86563 D37 -2.41824 -0.00016 0.00000 0.00872 0.00616 -2.41208 D38 1.75100 -0.00008 0.00000 0.01850 0.01747 1.76846 D39 -0.26262 0.00000 0.00000 0.01531 0.01445 -0.24817 D40 1.28784 -0.00075 0.00000 -0.02667 -0.03049 1.25735 D41 -0.82802 -0.00067 0.00000 -0.02786 -0.02979 -0.85782 D42 -2.85868 -0.00069 0.00000 -0.03003 -0.03042 -2.88909 D43 -2.51236 -0.00027 0.00000 0.01044 0.00750 -2.50486 D44 1.65497 -0.00019 0.00000 0.00925 0.00819 1.66316 D45 -0.37569 -0.00021 0.00000 0.00707 0.00757 -0.36811 D46 0.62445 -0.00006 0.00000 0.00175 -0.00071 0.62373 D47 -1.49141 0.00003 0.00000 0.00056 -0.00001 -1.49143 D48 2.76112 0.00000 0.00000 -0.00162 -0.00064 2.76048 D49 -1.93859 -0.00009 0.00000 -0.05203 -0.05549 -1.99408 D50 -0.00585 0.00055 0.00000 -0.06134 -0.06609 -0.07193 D51 1.89064 0.00012 0.00000 -0.04979 -0.05190 1.83873 D52 3.09688 -0.00013 0.00000 -0.00445 -0.00352 3.09335 D53 -1.25357 0.00050 0.00000 -0.01377 -0.01412 -1.26769 D54 0.64291 0.00008 0.00000 -0.00222 0.00007 0.64298 D55 0.64241 0.00038 0.00000 -0.03467 -0.03699 0.60542 D56 2.57515 0.00102 0.00000 -0.04399 -0.04758 2.52757 D57 -1.81155 0.00059 0.00000 -0.03244 -0.03340 -1.84495 D58 0.01832 0.00008 0.00000 -0.00427 -0.00477 0.01355 D59 -3.13402 -0.00011 0.00000 -0.00286 -0.00332 -3.13734 D60 -0.43677 0.00032 0.00000 0.01461 0.01684 -0.41993 D61 2.69408 0.00013 0.00000 0.01602 0.01828 2.71236 D62 -3.12836 0.00031 0.00000 -0.01355 -0.01361 3.14122 D63 0.00249 0.00012 0.00000 -0.01214 -0.01217 -0.00968 D64 0.41089 -0.00040 0.00000 -0.03218 -0.02847 0.38242 D65 2.53235 -0.00090 0.00000 -0.03601 -0.03211 2.50025 D66 -1.65633 -0.00103 0.00000 -0.04498 -0.04105 -1.69738 D67 -1.59574 0.00047 0.00000 -0.11933 -0.11052 -1.70626 D68 -0.76437 -0.00067 0.00000 -0.24426 -0.24079 -1.00516 D69 -0.08736 0.00163 0.00000 0.12209 0.11732 0.02996 D70 -2.41676 0.00048 0.00000 -0.00408 -0.01073 -2.42749 D71 0.26663 -0.00052 0.00000 0.02419 0.02283 0.28946 D72 -1.75541 -0.00059 0.00000 0.01503 0.01763 -1.73778 D73 1.29594 -0.00046 0.00000 0.02399 0.02577 1.32171 D74 2.14100 -0.00021 0.00000 0.00902 0.00426 2.14526 D75 0.11896 -0.00028 0.00000 -0.00014 -0.00094 0.11802 D76 -3.11287 -0.00015 0.00000 0.00881 0.00720 -3.10567 D77 -1.57674 -0.00016 0.00000 0.01788 0.01516 -1.56157 D78 2.68440 -0.00023 0.00000 0.00872 0.00997 2.69437 D79 -0.54742 -0.00010 0.00000 0.01768 0.01810 -0.52933 D80 1.83425 0.00068 0.00000 -0.00300 -0.00492 1.82933 D81 -0.11531 0.00010 0.00000 -0.00159 -0.00170 -0.11702 D82 -2.80584 0.00005 0.00000 -0.01094 -0.01301 -2.81885 D83 -1.73215 -0.00081 0.00000 0.01485 0.01753 -1.71461 D84 -0.07195 0.00029 0.00000 0.00203 0.00313 -0.06883 D85 3.13926 0.00019 0.00000 -0.00419 -0.00247 3.13678 D86 -0.43159 -0.00007 0.00000 -0.00591 -0.00423 -0.43583 D87 1.70335 -0.00007 0.00000 -0.01110 -0.01083 1.69252 D88 -2.58800 0.00007 0.00000 -0.00804 -0.00799 -2.59599 D89 2.72003 0.00011 0.00000 -0.00721 -0.00557 2.71446 D90 -1.42822 0.00012 0.00000 -0.01240 -0.01217 -1.44038 D91 0.56362 0.00025 0.00000 -0.00934 -0.00933 0.55429 D92 0.07140 -0.00007 0.00000 0.00159 0.00213 0.07353 D93 2.09665 0.00003 0.00000 0.01356 0.01407 2.11072 D94 -1.95872 0.00009 0.00000 0.01240 0.01357 -1.94515 D95 -0.00128 -0.00010 0.00000 -0.00170 -0.00267 -0.00395 D96 -2.03458 0.00050 0.00000 0.00249 0.00227 -2.03231 D97 2.03268 0.00093 0.00000 0.00112 -0.00112 2.03156 D98 1.04494 -0.00033 0.00000 0.06191 0.06533 1.11026 D99 1.43254 -0.00045 0.00000 -0.01535 -0.01737 1.41517 D100 -0.96327 -0.00046 0.00000 0.05860 0.06412 -0.89914 D101 -0.57566 -0.00058 0.00000 -0.01867 -0.01857 -0.59424 D102 -3.09051 -0.00038 0.00000 0.05255 0.05583 -3.03468 D103 -2.70291 -0.00050 0.00000 -0.02471 -0.02687 -2.72978 Item Value Threshold Converged? Maximum Force 0.005866 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.263814 0.001800 NO RMS Displacement 0.040519 0.001200 NO Predicted change in Energy=-2.202691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636618 -0.092916 1.295387 2 6 0 0.838821 -0.899502 0.055038 3 6 0 2.410050 1.486156 0.544722 4 6 0 1.050769 1.378787 1.169873 5 1 0 -0.408861 -0.140102 1.650761 6 1 0 1.243189 -0.564350 2.103905 7 1 0 0.311925 1.932461 0.544034 8 1 0 1.033822 1.867182 2.162063 9 6 0 -1.000750 -0.813432 -1.069820 10 6 0 -1.545083 0.450298 -0.859190 11 1 0 3.053169 2.276051 0.919905 12 1 0 0.648644 -1.964816 0.141262 13 6 0 2.782966 0.624988 -0.413458 14 6 0 1.883107 -0.471715 -0.930135 15 1 0 1.400388 -0.097309 -1.860893 16 1 0 2.487070 -1.348912 -1.245654 17 1 0 3.761756 0.673661 -0.883291 18 8 0 -1.749971 -1.755588 -0.349111 19 8 0 -2.547675 0.391023 0.107053 20 6 0 -2.698090 -1.028327 0.457889 21 1 0 -1.328748 1.429771 -1.215253 22 1 0 -0.505950 -1.257117 -1.911082 23 1 0 -3.706296 -1.356699 0.174903 24 1 0 -2.422024 -1.137381 1.516803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493296 0.000000 3 C 2.490387 2.898260 0.000000 4 C 1.534010 2.545266 1.499996 0.000000 5 H 1.105235 2.163268 3.437192 2.160739 0.000000 6 H 1.115293 2.115111 2.827930 2.164538 1.764821 7 H 2.184516 2.921772 2.145068 1.115401 2.457619 8 H 2.179652 3.483119 2.157539 1.106010 2.524273 9 C 2.965523 2.157947 4.419095 3.745768 2.864483 10 C 3.114018 2.888039 4.322852 3.423103 2.817699 11 H 3.404807 3.966796 1.085495 2.208432 4.284576 12 H 2.199127 1.085585 3.895450 3.521282 2.593546 13 C 2.835903 2.514609 1.341188 2.464885 3.877386 14 C 2.578793 1.498033 2.507216 2.920134 3.467580 15 H 3.247379 2.151665 3.051846 3.389194 3.950560 16 H 3.385053 2.147206 3.353951 3.916386 4.270463 17 H 3.885971 3.449472 2.127553 3.473060 4.947492 18 O 3.341356 2.756458 5.349169 4.469425 2.899631 19 O 3.433083 3.624433 5.096068 3.879957 2.690660 20 C 3.563240 3.562109 5.694142 4.511659 2.729919 21 H 3.533350 3.426005 4.132711 3.369500 3.394809 22 H 3.597537 2.408719 4.696762 4.343230 3.734150 23 H 4.659779 4.569626 6.754870 5.576963 3.812000 24 H 3.239634 3.581404 5.583621 4.302529 2.250631 6 7 8 9 10 6 H 0.000000 7 H 3.087801 0.000000 8 H 2.441222 1.772968 0.000000 9 C 3.894847 3.444934 4.665859 0.000000 10 C 4.193316 2.759407 4.217379 1.392005 0.000000 11 H 3.570121 2.788145 2.405804 5.471578 5.257611 12 H 2.483295 3.932476 4.349276 2.347958 3.412641 13 C 3.181596 2.955050 3.351993 4.100777 4.354447 14 C 3.102173 3.228289 3.969057 2.907390 3.550723 15 H 3.995305 3.329924 4.491967 2.627564 3.158968 16 H 3.658185 4.324540 4.905887 3.533065 4.432242 17 H 4.098682 3.939946 4.259143 4.992766 5.311593 18 O 4.049116 4.318660 5.213441 1.403000 2.273344 19 O 4.389852 3.277850 4.385115 2.286639 1.393675 20 C 4.296314 4.223018 5.021489 2.293695 2.291387 21 H 4.648461 2.457559 4.144796 2.271716 1.064401 22 H 4.433907 4.107301 5.359352 1.072103 2.258659 23 H 5.370871 5.205855 6.067201 3.027284 3.000904 24 H 3.755907 4.224297 4.624569 2.969105 2.989163 11 12 13 14 15 11 H 0.000000 12 H 4.936900 0.000000 13 C 2.139363 3.401489 0.000000 14 C 3.513106 2.213852 1.509788 0.000000 15 H 4.012152 2.839247 2.127981 1.113332 0.000000 16 H 4.260337 2.383838 2.162495 1.110764 1.768024 17 H 2.514213 4.207462 1.086804 2.200773 2.669487 18 O 6.398021 2.457152 5.120430 3.896816 3.867833 19 O 5.965192 3.970844 5.361102 4.631621 4.438297 20 C 6.649011 3.489683 5.790913 4.819107 4.800110 21 H 4.947351 4.156132 4.265765 3.743389 3.193275 22 H 5.758914 2.458870 4.074576 2.699390 2.231994 23 H 7.709881 4.397321 6.810563 5.765911 5.639924 24 H 6.479626 3.464934 5.824413 4.996477 5.205902 16 17 18 19 20 16 H 0.000000 17 H 2.418044 0.000000 18 O 4.349907 6.046961 0.000000 19 O 5.495985 6.392933 2.335028 0.000000 20 C 5.467240 6.813600 1.441904 1.469784 0.000000 21 H 4.720432 5.157048 3.327784 2.076843 3.273645 22 H 3.067473 4.795579 2.058109 3.310268 3.235714 23 H 6.354197 7.811142 2.064197 2.097984 1.097446 24 H 5.636943 6.876007 2.077371 2.083075 1.099729 21 22 23 24 21 H 0.000000 22 H 2.894917 0.000000 23 H 3.917867 3.821448 0.000000 24 H 3.905081 3.928877 1.870334 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709431 0.646795 1.073391 2 6 0 0.576492 -0.789585 0.687292 3 6 0 2.834158 0.786165 -0.218173 4 6 0 1.549053 1.489229 0.104615 5 1 0 -0.275754 1.130252 1.204620 6 1 0 1.189212 0.679961 2.079666 7 1 0 0.980283 1.669670 -0.837754 8 1 0 1.744446 2.488421 0.536696 9 6 0 -1.211969 -0.967050 -0.507131 10 6 0 -1.325755 0.209317 -1.242583 11 1 0 3.711362 1.414209 -0.338061 12 1 0 0.072481 -1.432178 1.402515 13 6 0 2.863696 -0.550039 -0.329849 14 6 0 1.639441 -1.417366 -0.161314 15 1 0 1.239792 -1.632656 -1.177896 16 1 0 1.922696 -2.406284 0.257740 17 1 0 3.779030 -1.089382 -0.558793 18 8 0 -2.169773 -0.955196 0.517994 19 8 0 -2.236558 1.073064 -0.637018 20 6 0 -2.795884 0.343651 0.509880 21 1 0 -0.839929 0.607429 -2.101903 22 1 0 -0.930737 -1.965488 -0.778122 23 1 0 -3.871555 0.200371 0.346204 24 1 0 -2.502655 0.886034 1.420508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2427250 0.7317897 0.6598352 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 375.3557687591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000633 -0.000966 0.003972 Ang= -0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0533 S= 0.6416 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.382712751917E-01 A.U. after 23 cycles NFock= 22 Conv=0.65D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0407 S= 0.6361 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0407, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046649 -0.002045872 0.003137133 2 6 -0.002088599 0.001473686 -0.000110804 3 6 -0.000517177 -0.005133674 -0.004733432 4 6 0.000986309 0.003459170 -0.002031266 5 1 -0.002054761 -0.001632036 -0.001256557 6 1 -0.000123082 -0.000126268 0.000359701 7 1 0.001567680 -0.001392668 0.001329538 8 1 -0.000519511 -0.000226270 0.000183783 9 6 0.003565364 0.002837180 -0.001667799 10 6 -0.003416150 0.000197052 0.002332992 11 1 0.000158387 -0.000264876 -0.001229771 12 1 0.000354063 -0.000106091 0.000602585 13 6 -0.000238890 0.001327311 0.001241288 14 6 0.001626793 0.004474378 0.001975396 15 1 0.000221512 -0.000042885 -0.000343169 16 1 0.000518257 0.000773817 0.000528299 17 1 0.000065644 -0.000025271 -0.000072736 18 8 0.000257969 -0.006245270 -0.000374910 19 8 0.003387192 -0.004286585 -0.003221096 20 6 -0.002406861 0.005817574 0.003160586 21 1 -0.000233021 -0.000229106 0.001372743 22 1 0.000127462 0.000219845 -0.001003026 23 1 -0.000278846 0.001175952 0.000387511 24 1 -0.001006382 0.000000905 -0.000566990 ------------------------------------------------------------------- Cartesian Forces: Max 0.006245270 RMS 0.002078112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005449144 RMS 0.001042546 Search for a saddle point. Step number 25 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05700 -0.00325 0.00099 0.00252 0.00327 Eigenvalues --- 0.00585 0.00799 0.00989 0.01097 0.01381 Eigenvalues --- 0.01470 0.01489 0.01696 0.01764 0.01953 Eigenvalues --- 0.02006 0.02301 0.02406 0.02663 0.02873 Eigenvalues --- 0.03068 0.03194 0.03220 0.03484 0.03605 Eigenvalues --- 0.03742 0.04162 0.04208 0.04328 0.04661 Eigenvalues --- 0.05052 0.05216 0.05666 0.06199 0.06290 Eigenvalues --- 0.06872 0.07424 0.08080 0.09872 0.10327 Eigenvalues --- 0.10651 0.14019 0.16584 0.18137 0.21343 Eigenvalues --- 0.21739 0.22435 0.22909 0.24482 0.25097 Eigenvalues --- 0.25446 0.25814 0.26034 0.26230 0.26331 Eigenvalues --- 0.27248 0.27299 0.27741 0.29753 0.30310 Eigenvalues --- 0.31905 0.32316 0.33090 0.38253 0.44451 Eigenvalues --- 0.56031 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.81785 -0.19646 -0.12827 0.11880 -0.10676 D77 D6 R14 A27 D3 1 -0.10127 0.09651 -0.09222 0.08968 0.08852 RFO step: Lambda0=2.869246017D-06 Lambda=-3.68304160D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.03377951 RMS(Int)= 0.00396349 Iteration 2 RMS(Cart)= 0.00331491 RMS(Int)= 0.00133306 Iteration 3 RMS(Cart)= 0.00001220 RMS(Int)= 0.00133296 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00133296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82192 -0.00140 0.00000 -0.00503 -0.00409 2.81783 R2 2.89886 0.00110 0.00000 0.00941 0.01127 2.91013 R3 2.08859 0.00119 0.00000 0.00830 0.01276 2.10135 R4 2.10760 0.00025 0.00000 -0.00362 -0.00362 2.10398 R5 4.07793 -0.00010 0.00000 0.01779 0.01806 4.09598 R6 2.05146 0.00009 0.00000 0.00127 0.00127 2.05273 R7 2.83087 0.00201 0.00000 0.01216 0.01255 2.84342 R8 2.83458 0.00076 0.00000 0.00567 0.00584 2.84042 R9 8.16901 -0.00016 0.00000 0.04985 0.04914 8.21814 R10 2.05129 -0.00052 0.00000 0.00123 0.00123 2.05251 R11 2.53448 -0.00545 0.00000 -0.01221 -0.01279 2.52169 R12 2.10780 -0.00262 0.00000 -0.01934 -0.01962 2.08819 R13 2.09006 0.00007 0.00000 -0.00055 -0.00055 2.08950 R14 4.25308 -0.00069 0.00000 -0.00247 0.00113 4.25420 R15 7.98277 0.00082 0.00000 0.23284 0.23045 8.21322 R16 2.63051 -0.00038 0.00000 -0.02101 -0.02093 2.60957 R17 2.65129 0.00450 0.00000 0.02743 0.02750 2.67879 R18 2.02598 0.00075 0.00000 0.00100 0.00100 2.02699 R19 2.63366 -0.00375 0.00000 -0.01403 -0.01577 2.61789 R20 2.01143 -0.00072 0.00000 -0.00070 -0.00070 2.01073 R21 2.85309 -0.00363 0.00000 -0.01275 -0.01265 2.84043 R22 2.05376 0.00009 0.00000 -0.00105 -0.00105 2.05271 R23 2.10389 0.00018 0.00000 0.00149 0.00149 2.10538 R24 2.09904 -0.00048 0.00000 0.00147 0.00147 2.10051 R25 2.72480 0.00497 0.00000 0.02767 0.02778 2.75258 R26 2.77749 -0.00330 0.00000 -0.01636 -0.01725 2.76024 R27 2.07387 -0.00020 0.00000 -0.00057 -0.00057 2.07330 R28 2.07819 -0.00075 0.00000 -0.00005 -0.00095 2.07724 A1 1.99729 -0.00230 0.00000 -0.01694 -0.01924 1.97805 A2 1.95206 0.00023 0.00000 -0.05386 -0.05412 1.89794 A3 1.87568 0.00057 0.00000 0.01531 0.01631 1.89199 A4 1.89932 0.00099 0.00000 0.04229 0.04628 1.94560 A5 1.89443 0.00048 0.00000 0.00497 0.00484 1.89927 A6 1.83726 0.00023 0.00000 0.01147 0.00834 1.84561 A7 1.87129 0.00027 0.00000 -0.01668 -0.01649 1.85480 A8 2.02679 -0.00022 0.00000 -0.00354 -0.00403 2.02277 A9 2.07876 -0.00054 0.00000 0.00348 0.00445 2.08321 A10 1.50195 -0.00038 0.00000 0.00492 0.00580 1.50775 A11 1.81323 0.00057 0.00000 0.01561 0.01455 1.82777 A12 2.04271 0.00053 0.00000 -0.00244 -0.00301 2.03970 A13 0.78001 -0.00002 0.00000 -0.01489 -0.01408 0.76593 A14 2.03189 -0.00039 0.00000 -0.01532 -0.01549 2.01640 A15 2.09874 0.00144 0.00000 0.02895 0.02871 2.12745 A16 2.54756 -0.00038 0.00000 -0.00388 -0.00416 2.54340 A17 1.43893 0.00136 0.00000 0.03380 0.03301 1.47194 A18 2.15248 -0.00106 0.00000 -0.01368 -0.01328 2.13921 A19 1.92562 0.00090 0.00000 0.01198 0.01308 1.93870 A20 1.92123 -0.00020 0.00000 -0.00681 -0.00568 1.91555 A21 1.92422 -0.00076 0.00000 -0.00717 -0.00810 1.91612 A22 1.90804 -0.00071 0.00000 -0.00854 -0.01028 1.89776 A23 1.93495 0.00056 0.00000 0.00883 0.00875 1.94369 A24 1.84835 0.00018 0.00000 0.00100 0.00143 1.84978 A25 2.57906 0.00148 0.00000 0.05095 0.04123 2.62029 A26 1.50952 0.00087 0.00000 -0.02538 -0.02573 1.48380 A27 1.86574 -0.00015 0.00000 -0.00862 -0.00950 1.85624 A28 1.73217 0.00016 0.00000 0.00610 0.00683 1.73900 A29 1.56989 0.00054 0.00000 0.00825 0.00860 1.57848 A30 1.89980 -0.00052 0.00000 -0.00483 -0.00462 1.89517 A31 2.31165 -0.00026 0.00000 -0.00340 -0.00371 2.30794 A32 1.95157 0.00053 0.00000 0.00628 0.00634 1.95790 A33 1.47957 -0.00081 0.00000 -0.01194 -0.01184 1.46774 A34 2.02999 0.00092 0.00000 0.01904 0.01862 2.04861 A35 1.26839 -0.00021 0.00000 -0.00245 -0.00225 1.26614 A36 1.92581 0.00071 0.00000 0.00888 0.00907 1.93488 A37 2.35367 -0.00042 0.00000 0.00528 0.00515 2.35882 A38 2.00124 -0.00031 0.00000 -0.01444 -0.01452 1.98672 A39 2.14740 -0.00148 0.00000 -0.04074 -0.04087 2.10653 A40 2.13000 0.00079 0.00000 0.01956 0.01962 2.14961 A41 2.00575 0.00069 0.00000 0.02113 0.02119 2.02694 A42 1.97998 0.00219 0.00000 0.02672 0.02677 2.00676 A43 1.92152 -0.00034 0.00000 -0.00438 -0.00462 1.91690 A44 1.91807 -0.00024 0.00000 -0.00795 -0.00789 1.91018 A45 1.87574 -0.00071 0.00000 0.00757 0.00787 1.88361 A46 1.92494 -0.00135 0.00000 -0.02455 -0.02495 1.89999 A47 1.83782 0.00030 0.00000 0.00098 0.00098 1.83880 A48 1.87542 -0.00234 0.00000 -0.00920 -0.01041 1.86501 A49 1.85478 0.00269 0.00000 0.01244 0.01243 1.86721 A50 1.86104 -0.00058 0.00000 -0.00853 -0.00778 1.85326 A51 1.88477 0.00041 0.00000 0.00812 0.00854 1.89331 A52 1.90057 0.00000 0.00000 0.00236 0.00203 1.90259 A53 1.89802 -0.00031 0.00000 -0.00783 -0.00850 1.88952 A54 1.87540 0.00071 0.00000 0.01013 0.00991 1.88531 A55 2.03670 -0.00028 0.00000 -0.00495 -0.00482 2.03188 A56 0.47952 -0.00005 0.00000 -0.05878 -0.05596 0.42356 A57 1.81101 -0.00046 0.00000 -0.06570 -0.06388 1.74713 A58 1.43909 -0.00022 0.00000 -0.02617 -0.02543 1.41365 D1 -1.60160 -0.00093 0.00000 -0.03933 -0.03924 -1.64084 D2 3.03896 -0.00055 0.00000 -0.03526 -0.03622 3.00274 D3 0.44735 -0.00031 0.00000 -0.02979 -0.03040 0.41695 D4 0.56838 -0.00122 0.00000 -0.03983 -0.03507 0.53331 D5 -1.07425 -0.00084 0.00000 -0.03577 -0.03204 -1.10629 D6 2.61733 -0.00061 0.00000 -0.03030 -0.02623 2.59111 D7 2.57655 -0.00048 0.00000 -0.04581 -0.04460 2.53195 D8 0.93392 -0.00010 0.00000 -0.04175 -0.04158 0.89235 D9 -1.65768 0.00013 0.00000 -0.03628 -0.03576 -1.69344 D10 -0.83350 0.00083 0.00000 0.03132 0.03138 -0.80212 D11 1.27379 0.00039 0.00000 0.02399 0.02326 1.29705 D12 -2.97654 0.00003 0.00000 0.01691 0.01694 -2.95960 D13 -3.03127 0.00145 0.00000 0.08149 0.08104 -2.95023 D14 -0.92398 0.00101 0.00000 0.07416 0.07292 -0.85105 D15 1.10888 0.00066 0.00000 0.06708 0.06661 1.17548 D16 1.26110 0.00040 0.00000 0.04341 0.04305 1.30416 D17 -2.91479 -0.00003 0.00000 0.03608 0.03494 -2.87985 D18 -0.88193 -0.00039 0.00000 0.02900 0.02862 -0.85332 D19 0.22623 0.00071 0.00000 0.21148 0.21169 0.43792 D20 2.44996 -0.00136 0.00000 0.18212 0.18113 2.63109 D21 -1.80536 -0.00022 0.00000 0.21372 0.21459 -1.59077 D22 0.59859 0.00005 0.00000 -0.04182 -0.04091 0.55768 D23 -1.37455 0.00059 0.00000 -0.03637 -0.03566 -1.41022 D24 2.95195 -0.00004 0.00000 -0.04459 -0.04415 2.90780 D25 2.62581 -0.00027 0.00000 -0.04526 -0.04459 2.58122 D26 0.65267 0.00027 0.00000 -0.03981 -0.03934 0.61333 D27 -1.30401 -0.00037 0.00000 -0.04803 -0.04783 -1.35184 D28 -1.61719 0.00021 0.00000 -0.04584 -0.04543 -1.66262 D29 2.69285 0.00076 0.00000 -0.04038 -0.04018 2.65267 D30 0.73617 0.00012 0.00000 -0.04860 -0.04867 0.68750 D31 0.17461 -0.00020 0.00000 0.02436 0.02511 0.19973 D32 -1.92803 -0.00053 0.00000 -0.00038 -0.00033 -1.92836 D33 2.33852 -0.00056 0.00000 0.00556 0.00562 2.34414 D34 2.25365 0.00027 0.00000 0.01702 0.01780 2.27144 D35 0.15100 -0.00006 0.00000 -0.00772 -0.00764 0.14336 D36 -1.86563 -0.00009 0.00000 -0.00178 -0.00170 -1.86733 D37 -2.41208 0.00027 0.00000 0.03019 0.03126 -2.38082 D38 1.76846 -0.00006 0.00000 0.00545 0.00582 1.77429 D39 -0.24817 -0.00009 0.00000 0.01139 0.01177 -0.23640 D40 1.25735 0.00038 0.00000 -0.02556 -0.02567 1.23167 D41 -0.85782 0.00052 0.00000 -0.01920 -0.02020 -0.87801 D42 -2.88909 0.00040 0.00000 -0.02041 -0.02079 -2.90988 D43 -2.50486 0.00021 0.00000 -0.00717 -0.00661 -2.51147 D44 1.66316 0.00034 0.00000 -0.00081 -0.00113 1.66203 D45 -0.36811 0.00023 0.00000 -0.00203 -0.00172 -0.36984 D46 0.62373 0.00029 0.00000 -0.01115 -0.01066 0.61307 D47 -1.49143 0.00042 0.00000 -0.00479 -0.00518 -1.49661 D48 2.76048 0.00031 0.00000 -0.00600 -0.00578 2.75471 D49 -1.99408 -0.00086 0.00000 -0.06709 -0.06692 -2.06100 D50 -0.07193 -0.00039 0.00000 -0.06145 -0.06114 -0.13307 D51 1.83873 -0.00097 0.00000 -0.08170 -0.08148 1.75725 D52 3.09335 -0.00052 0.00000 -0.00650 -0.00677 3.08658 D53 -1.26769 -0.00005 0.00000 -0.00085 -0.00099 -1.26867 D54 0.64298 -0.00063 0.00000 -0.02111 -0.02133 0.62165 D55 0.60542 -0.00032 0.00000 -0.04241 -0.04239 0.56303 D56 2.52757 0.00015 0.00000 -0.03676 -0.03661 2.49096 D57 -1.84495 -0.00043 0.00000 -0.05702 -0.05695 -1.90190 D58 0.01355 0.00012 0.00000 0.00915 0.00894 0.02249 D59 -3.13734 0.00003 0.00000 0.00207 0.00212 -3.13522 D60 -0.41993 0.00015 0.00000 0.02727 0.02658 -0.39335 D61 2.71236 0.00006 0.00000 0.02019 0.01976 2.73213 D62 3.14122 0.00021 0.00000 0.00491 0.00462 -3.13735 D63 -0.00968 0.00013 0.00000 -0.00217 -0.00220 -0.01188 D64 0.38242 -0.00026 0.00000 -0.02399 -0.02524 0.35718 D65 2.50025 0.00027 0.00000 -0.01894 -0.01919 2.48105 D66 -1.69738 0.00065 0.00000 -0.01242 -0.01347 -1.71084 D67 -1.70626 0.00027 0.00000 -0.21464 -0.21947 -1.92574 D68 -1.00516 0.00091 0.00000 -0.24570 -0.24762 -1.25278 D69 0.02996 -0.00059 0.00000 -0.02033 -0.02161 0.00835 D70 -2.42749 0.00014 0.00000 -0.03438 -0.03536 -2.46285 D71 0.28946 0.00109 0.00000 0.02502 0.02442 0.31388 D72 -1.73778 0.00035 0.00000 0.00834 0.00815 -1.72963 D73 1.32171 0.00007 0.00000 0.00297 0.00251 1.32422 D74 2.14526 0.00100 0.00000 0.02611 0.02607 2.17133 D75 0.11802 0.00025 0.00000 0.00943 0.00980 0.12782 D76 -3.10567 -0.00003 0.00000 0.00406 0.00416 -3.10151 D77 -1.56157 0.00061 0.00000 0.02379 0.02374 -1.53783 D78 2.69437 -0.00014 0.00000 0.00710 0.00747 2.70184 D79 -0.52933 -0.00042 0.00000 0.00173 0.00183 -0.52750 D80 1.82933 -0.00040 0.00000 -0.01682 -0.01754 1.81179 D81 -0.11702 -0.00014 0.00000 -0.00847 -0.00857 -0.12559 D82 -2.81885 0.00036 0.00000 -0.00409 -0.00403 -2.82288 D83 -1.71461 0.00006 0.00000 -0.00454 -0.00506 -1.71967 D84 -0.06883 -0.00016 0.00000 -0.00629 -0.00663 -0.07546 D85 3.13678 0.00007 0.00000 -0.00287 -0.00303 3.13375 D86 -0.43583 -0.00007 0.00000 -0.01242 -0.01273 -0.44856 D87 1.69252 0.00041 0.00000 0.00454 0.00491 1.69743 D88 -2.59599 -0.00032 0.00000 -0.00273 -0.00243 -2.59842 D89 2.71446 0.00001 0.00000 -0.00582 -0.00640 2.70806 D90 -1.44038 0.00049 0.00000 0.01114 0.01125 -1.42913 D91 0.55429 -0.00024 0.00000 0.00387 0.00391 0.55820 D92 0.07353 0.00017 0.00000 0.00503 0.00502 0.07854 D93 2.11072 -0.00029 0.00000 -0.00442 -0.00466 2.10606 D94 -1.94515 -0.00036 0.00000 -0.00350 -0.00347 -1.94862 D95 -0.00395 -0.00013 0.00000 -0.00038 -0.00027 -0.00422 D96 -2.03231 -0.00015 0.00000 -0.00147 -0.00199 -2.03430 D97 2.03156 -0.00007 0.00000 0.00306 0.00300 2.03456 D98 1.11026 0.00032 0.00000 0.04109 0.03836 1.14862 D99 1.41517 0.00053 0.00000 -0.00497 -0.00416 1.41100 D100 -0.89914 0.00062 0.00000 0.04458 0.04122 -0.85792 D101 -0.59424 0.00084 0.00000 -0.00148 -0.00130 -0.59554 D102 -3.03468 0.00066 0.00000 0.05026 0.04789 -2.98679 D103 -2.72978 0.00088 0.00000 0.00420 0.00537 -2.72441 Item Value Threshold Converged? Maximum Force 0.005449 0.000450 NO RMS Force 0.001043 0.000300 NO Maximum Displacement 0.163745 0.001800 NO RMS Displacement 0.036588 0.001200 NO Predicted change in Energy=-1.932878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609197 -0.064622 1.288704 2 6 0 0.835261 -0.877876 0.059485 3 6 0 2.439175 1.471610 0.522549 4 6 0 1.074157 1.396660 1.147353 5 1 0 -0.466468 -0.124732 1.564111 6 1 0 1.163456 -0.538088 2.130270 7 1 0 0.362370 1.955354 0.513089 8 1 0 1.055633 1.892572 2.135453 9 6 0 -1.011420 -0.794191 -1.072251 10 6 0 -1.568598 0.443148 -0.816311 11 1 0 3.084640 2.258935 0.900970 12 1 0 0.648260 -1.943669 0.154730 13 6 0 2.831600 0.611681 -0.419367 14 6 0 1.901197 -0.459087 -0.916449 15 1 0 1.429652 -0.093799 -1.857445 16 1 0 2.500784 -1.346819 -1.213022 17 1 0 3.814612 0.643260 -0.880482 18 8 0 -1.759470 -1.778676 -0.378948 19 8 0 -2.557963 0.348566 0.148753 20 6 0 -2.712068 -1.069260 0.464251 21 1 0 -1.371775 1.439388 -1.134012 22 1 0 -0.512207 -1.196154 -1.932342 23 1 0 -3.725730 -1.376834 0.178568 24 1 0 -2.435449 -1.215154 1.518054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491129 0.000000 3 C 2.509148 2.882195 0.000000 4 C 1.539972 2.532595 1.503087 0.000000 5 H 1.111988 2.127352 3.475042 2.204959 0.000000 6 H 1.113376 2.123987 2.872475 2.171946 1.774275 7 H 2.177799 2.908019 2.132421 1.105021 2.473535 8 H 2.178737 3.468946 2.166300 1.105718 2.590895 9 C 2.955127 2.167501 4.425364 3.751813 2.774086 10 C 3.071108 2.879351 4.348853 3.427727 2.683950 11 H 3.417174 3.950618 1.086144 2.201424 4.328047 12 H 2.195049 1.086258 3.873861 3.510625 2.556854 13 C 2.883396 2.536424 1.334422 2.481816 3.918385 14 C 2.586033 1.504676 2.467332 2.896044 3.445404 15 H 3.251500 2.154691 3.022253 3.372929 3.911940 16 H 3.388328 2.147824 3.310521 3.890156 4.243883 17 H 3.934609 3.474754 2.132249 3.491392 4.989337 18 O 3.365951 2.781420 5.385692 4.521260 2.860570 19 O 3.391329 3.609169 5.135401 3.909987 2.569358 20 C 3.566485 3.575473 5.744103 4.569780 2.672928 21 H 3.472153 3.415429 4.155547 3.345001 3.247448 22 H 3.593473 2.425767 4.674838 4.327095 3.657215 23 H 4.663249 4.589748 6.799854 5.627587 3.756365 24 H 3.262850 3.597044 5.654351 4.390481 2.251228 6 7 8 9 10 6 H 0.000000 7 H 3.078030 0.000000 8 H 2.433056 1.765394 0.000000 9 C 3.879667 3.458410 4.666986 0.000000 10 C 4.136337 2.789750 4.207175 1.380927 0.000000 11 H 3.609081 2.766473 2.403132 5.476577 5.281928 12 H 2.478678 3.925881 4.336584 2.362482 3.399158 13 C 3.256582 2.961762 3.364795 4.143856 4.421279 14 C 3.135762 3.200171 3.944538 2.935968 3.586576 15 H 4.021209 3.310219 4.475353 2.658178 3.218971 16 H 3.690542 4.296118 4.877950 3.558200 4.463320 17 H 4.181966 3.947355 4.274179 5.039209 5.387310 18 O 4.047065 4.386447 5.265460 1.417554 2.272493 19 O 4.308309 3.353037 4.403294 2.277837 1.385330 20 C 4.251758 4.313101 5.075522 2.308399 2.287956 21 H 4.581850 2.446717 4.097204 2.263304 1.064033 22 H 4.443615 4.083751 5.342780 1.072634 2.246953 23 H 5.330739 5.284690 6.113906 3.044914 2.992548 24 H 3.712861 4.346247 4.714529 2.985757 2.991765 11 12 13 14 15 11 H 0.000000 12 H 4.914744 0.000000 13 C 2.126209 3.409747 0.000000 14 C 3.477240 2.218391 1.503092 0.000000 15 H 3.985373 2.842788 2.128668 1.114119 0.000000 16 H 4.220346 2.378827 2.138937 1.111543 1.769933 17 H 2.513332 4.217778 1.086248 2.208533 2.680624 18 O 6.434742 2.471680 5.176231 3.928194 3.898111 19 O 6.004525 3.941351 5.425808 4.655220 4.485710 20 C 6.698465 3.486001 5.859915 4.853952 4.847230 21 H 4.967137 4.145657 4.343291 3.789971 3.274448 22 H 5.736080 2.502266 4.091260 2.720262 2.234192 23 H 7.753827 4.410631 6.878249 5.805483 5.689420 24 H 6.551448 3.449441 5.901926 5.030401 5.252659 16 17 18 19 20 16 H 0.000000 17 H 2.407726 0.000000 18 O 4.362562 6.098172 0.000000 19 O 5.506332 6.461879 2.332642 0.000000 20 C 5.483075 6.880304 1.456605 1.460656 0.000000 21 H 4.771363 5.253256 3.328117 2.059714 3.262536 22 H 3.101328 4.817802 2.075580 3.301854 3.255633 23 H 6.380196 7.877761 2.082902 2.083644 1.097146 24 H 5.642916 6.947656 2.091200 2.082118 1.099228 21 22 23 24 21 H 0.000000 22 H 2.884834 0.000000 23 H 3.898086 3.849067 0.000000 24 H 3.900185 3.950247 1.866866 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683178 0.673385 1.047078 2 6 0 0.577695 -0.767055 0.676304 3 6 0 2.856046 0.762758 -0.204514 4 6 0 1.571591 1.486737 0.087550 5 1 0 -0.341109 1.100945 1.114481 6 1 0 1.107324 0.741798 2.074223 7 1 0 1.035786 1.656740 -0.863809 8 1 0 1.762080 2.489351 0.513099 9 6 0 -1.209743 -0.952942 -0.535542 10 6 0 -1.339224 0.237857 -1.222704 11 1 0 3.734109 1.392687 -0.313624 12 1 0 0.073624 -1.406356 1.395444 13 6 0 2.909468 -0.567056 -0.301594 14 6 0 1.666379 -1.398099 -0.148681 15 1 0 1.281628 -1.630278 -1.168152 16 1 0 1.942737 -2.380253 0.292375 17 1 0 3.826883 -1.111548 -0.506077 18 8 0 -2.188311 -0.991873 0.489323 19 8 0 -2.254913 1.069942 -0.599577 20 6 0 -2.825416 0.317760 0.514993 21 1 0 -0.859571 0.679617 -2.063506 22 1 0 -0.907978 -1.934700 -0.844789 23 1 0 -3.898399 0.186223 0.327553 24 1 0 -2.551165 0.831147 1.447476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2785192 0.7218977 0.6499540 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 374.9544658059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001902 0.001769 -0.001223 Ang= -0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0407 S= 0.6361 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.382469014853E-01 A.U. after 22 cycles NFock= 21 Conv=0.67D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0270 S= 0.6300 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0270, after 0.7538 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195127 -0.000795119 -0.000224906 2 6 0.005416682 0.000733054 -0.002304160 3 6 0.000297774 0.003174848 0.005487988 4 6 0.000546863 -0.002837946 0.000185752 5 1 0.001892482 0.003710046 0.001635546 6 1 -0.000247260 0.000191149 0.000065299 7 1 -0.002075033 0.001337577 -0.001230743 8 1 0.000619972 -0.000019624 -0.000026033 9 6 0.000479019 -0.009603730 -0.001315980 10 6 -0.002323804 0.007632590 -0.000061806 11 1 0.000373223 0.000689811 -0.000453420 12 1 0.000054363 0.000297543 -0.000644371 13 6 -0.004506566 -0.001127964 -0.000033503 14 6 -0.000752334 -0.004172942 -0.001651082 15 1 0.000205051 -0.000014217 0.000377870 16 1 -0.000722489 -0.000727943 -0.000385948 17 1 -0.000579252 -0.000154989 0.000127453 18 8 0.000145049 0.002859492 0.000524250 19 8 -0.001894050 0.000226490 0.001982482 20 6 0.002214684 -0.000931636 -0.001715659 21 1 0.000628601 0.000833796 0.000389619 22 1 0.000288019 -0.000845140 0.000532046 23 1 0.000371555 -0.000329688 -0.000202915 24 1 -0.000237423 -0.000125456 -0.001057777 ------------------------------------------------------------------- Cartesian Forces: Max 0.009603730 RMS 0.002187366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007527668 RMS 0.001054501 Search for a saddle point. Step number 26 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05697 -0.00313 0.00095 0.00250 0.00337 Eigenvalues --- 0.00586 0.00804 0.00989 0.01098 0.01380 Eigenvalues --- 0.01451 0.01478 0.01716 0.01801 0.01893 Eigenvalues --- 0.02018 0.02306 0.02407 0.02658 0.02857 Eigenvalues --- 0.03068 0.03192 0.03246 0.03475 0.03597 Eigenvalues --- 0.03732 0.04163 0.04187 0.04326 0.04649 Eigenvalues --- 0.05059 0.05207 0.05647 0.06224 0.06286 Eigenvalues --- 0.06866 0.07410 0.08092 0.10019 0.10389 Eigenvalues --- 0.10671 0.13966 0.16398 0.18070 0.21374 Eigenvalues --- 0.21710 0.22478 0.22768 0.24549 0.25090 Eigenvalues --- 0.25440 0.25800 0.26041 0.26228 0.26358 Eigenvalues --- 0.27261 0.27292 0.27741 0.29830 0.30298 Eigenvalues --- 0.31890 0.32368 0.33029 0.38146 0.44324 Eigenvalues --- 0.56120 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.81698 -0.19920 -0.12839 0.11998 -0.10699 D77 D6 A27 R14 A33 1 -0.10136 0.09940 0.09097 -0.09092 -0.08885 RFO step: Lambda0=7.088113757D-06 Lambda=-3.68866863D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.03711964 RMS(Int)= 0.00765215 Iteration 2 RMS(Cart)= 0.00522322 RMS(Int)= 0.00243615 Iteration 3 RMS(Cart)= 0.00006489 RMS(Int)= 0.00243503 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00243503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81783 0.00273 0.00000 0.00948 0.00719 2.82502 R2 2.91013 -0.00088 0.00000 -0.00336 -0.00413 2.90599 R3 2.10135 -0.00072 0.00000 -0.00378 -0.00359 2.09776 R4 2.10398 -0.00016 0.00000 -0.00081 -0.00081 2.10316 R5 4.09598 0.00031 0.00000 -0.02573 -0.02812 4.06787 R6 2.05273 -0.00036 0.00000 0.00032 0.00032 2.05305 R7 2.84342 -0.00340 0.00000 -0.01364 -0.01343 2.82999 R8 2.84042 -0.00232 0.00000 -0.00726 -0.00713 2.83329 R9 8.21814 -0.00059 0.00000 0.06398 0.06420 8.28234 R10 2.05251 0.00056 0.00000 -0.00077 -0.00077 2.05174 R11 2.52169 0.00326 0.00000 0.00464 0.00567 2.52737 R12 2.08819 0.00276 0.00000 0.01614 0.01640 2.10459 R13 2.08950 -0.00004 0.00000 0.00147 0.00147 2.09098 R14 4.25420 0.00149 0.00000 0.08966 0.08915 4.34336 R15 8.21322 -0.00118 0.00000 0.18395 0.18222 8.39543 R16 2.60957 0.00753 0.00000 0.04639 0.04555 2.65512 R17 2.67879 -0.00321 0.00000 -0.01967 -0.01798 2.66081 R18 2.02699 0.00002 0.00000 -0.00110 -0.00110 2.02589 R19 2.61789 0.00111 0.00000 0.00564 0.00764 2.62553 R20 2.01073 0.00078 0.00000 -0.00064 -0.00064 2.01009 R21 2.84043 0.00134 0.00000 -0.00125 -0.00037 2.84007 R22 2.05271 -0.00058 0.00000 0.00169 0.00169 2.05440 R23 2.10538 -0.00041 0.00000 -0.00174 -0.00174 2.10364 R24 2.10051 0.00029 0.00000 -0.00088 -0.00088 2.09964 R25 2.75258 -0.00139 0.00000 -0.02193 -0.02183 2.73076 R26 2.76024 0.00106 0.00000 0.00732 0.01054 2.77078 R27 2.07330 -0.00020 0.00000 0.00026 0.00026 2.07357 R28 2.07724 -0.00021 0.00000 -0.00521 -0.00056 2.07668 A1 1.97805 0.00157 0.00000 0.01740 0.01905 1.99709 A2 1.89794 0.00059 0.00000 0.03085 0.02513 1.92307 A3 1.89199 -0.00046 0.00000 -0.00693 -0.00810 1.88389 A4 1.94560 -0.00174 0.00000 -0.04917 -0.04977 1.89584 A5 1.89927 -0.00034 0.00000 0.00013 0.00039 1.89966 A6 1.84561 0.00032 0.00000 0.00784 0.01366 1.85926 A7 1.85480 -0.00029 0.00000 -0.00701 -0.01067 1.84414 A8 2.02277 -0.00017 0.00000 -0.00160 -0.00076 2.02200 A9 2.08321 0.00085 0.00000 0.00918 0.00821 2.09142 A10 1.50775 0.00000 0.00000 0.00208 0.00002 1.50777 A11 1.82777 -0.00046 0.00000 0.00242 0.00719 1.83496 A12 2.03970 -0.00035 0.00000 -0.00721 -0.00651 2.03318 A13 0.76593 -0.00012 0.00000 -0.01400 -0.01706 0.74887 A14 2.01640 0.00047 0.00000 0.01976 0.02207 2.03847 A15 2.12745 -0.00195 0.00000 -0.02479 -0.02600 2.10145 A16 2.54340 0.00019 0.00000 0.03312 0.03325 2.57665 A17 1.47194 -0.00163 0.00000 -0.02304 -0.02160 1.45034 A18 2.13921 0.00148 0.00000 0.00499 0.00389 2.14310 A19 1.93870 -0.00091 0.00000 -0.00309 -0.00262 1.93608 A20 1.91555 0.00062 0.00000 0.00665 0.00535 1.92090 A21 1.91612 0.00037 0.00000 0.00313 0.00479 1.92091 A22 1.89776 0.00037 0.00000 0.01331 0.01346 1.91122 A23 1.94369 -0.00026 0.00000 -0.01066 -0.01021 1.93348 A24 1.84978 -0.00013 0.00000 -0.00922 -0.01084 1.83893 A25 2.62029 -0.00165 0.00000 -0.12945 -0.13282 2.48747 A26 1.48380 -0.00069 0.00000 -0.03981 -0.04481 1.43899 A27 1.85624 -0.00050 0.00000 -0.00189 -0.00258 1.85366 A28 1.73900 0.00073 0.00000 -0.00835 -0.00994 1.72906 A29 1.57848 -0.00053 0.00000 0.00961 0.01045 1.58893 A30 1.89517 -0.00069 0.00000 -0.00447 -0.00394 1.89123 A31 2.30794 0.00089 0.00000 0.00653 0.00666 2.31460 A32 1.95790 0.00007 0.00000 -0.00295 -0.00308 1.95483 A33 1.46774 0.00023 0.00000 -0.01800 -0.01691 1.45083 A34 2.04861 -0.00048 0.00000 0.00705 0.00312 2.05173 A35 1.26614 0.00017 0.00000 0.00980 0.01054 1.27667 A36 1.93488 -0.00083 0.00000 -0.01037 -0.01094 1.92394 A37 2.35882 0.00026 0.00000 -0.00244 -0.00249 2.35632 A38 1.98672 0.00056 0.00000 0.01247 0.01301 1.99973 A39 2.10653 0.00350 0.00000 0.04806 0.04847 2.15500 A40 2.14961 -0.00156 0.00000 -0.02323 -0.02353 2.12609 A41 2.02694 -0.00194 0.00000 -0.02456 -0.02485 2.00209 A42 2.00676 -0.00308 0.00000 -0.02932 -0.02906 1.97770 A43 1.91690 0.00083 0.00000 0.00531 0.00445 1.92135 A44 1.91018 0.00037 0.00000 0.00803 0.00862 1.91879 A45 1.88361 0.00068 0.00000 -0.00478 -0.00534 1.87827 A46 1.89999 0.00188 0.00000 0.02478 0.02509 1.92508 A47 1.83880 -0.00046 0.00000 -0.00180 -0.00179 1.83701 A48 1.86501 0.00107 0.00000 0.01040 0.01113 1.87614 A49 1.86721 -0.00144 0.00000 -0.00553 -0.00499 1.86222 A50 1.85326 0.00194 0.00000 0.01012 0.00878 1.86204 A51 1.89331 -0.00053 0.00000 -0.00503 -0.00436 1.88895 A52 1.90259 -0.00051 0.00000 -0.01022 -0.01110 1.89149 A53 1.88952 -0.00016 0.00000 0.00347 0.00319 1.89270 A54 1.88531 -0.00077 0.00000 -0.00196 -0.00110 1.88421 A55 2.03188 0.00023 0.00000 0.00454 0.00527 2.03715 A56 0.42356 0.00023 0.00000 -0.06232 -0.06767 0.35589 A57 1.74713 0.00051 0.00000 -0.03069 -0.04089 1.70625 A58 1.41365 0.00017 0.00000 -0.00746 -0.00796 1.40570 D1 -1.64084 0.00007 0.00000 -0.02578 -0.02958 -1.67043 D2 3.00274 0.00026 0.00000 -0.02412 -0.02398 2.97876 D3 0.41695 -0.00023 0.00000 -0.02240 -0.02351 0.39344 D4 0.53331 -0.00063 0.00000 -0.05397 -0.06175 0.47156 D5 -1.10629 -0.00044 0.00000 -0.05231 -0.05615 -1.16244 D6 2.59111 -0.00092 0.00000 -0.05059 -0.05568 2.53542 D7 2.53195 -0.00019 0.00000 -0.03232 -0.03667 2.49527 D8 0.89235 0.00000 0.00000 -0.03066 -0.03107 0.86128 D9 -1.69344 -0.00048 0.00000 -0.02894 -0.03061 -1.72405 D10 -0.80212 -0.00034 0.00000 0.01631 0.01733 -0.78479 D11 1.29705 -0.00005 0.00000 0.03531 0.03604 1.33309 D12 -2.95960 0.00036 0.00000 0.02980 0.02878 -2.93082 D13 -2.95023 -0.00096 0.00000 0.00036 0.00877 -2.94146 D14 -0.85105 -0.00067 0.00000 0.01936 0.02747 -0.82358 D15 1.17548 -0.00026 0.00000 0.01386 0.02021 1.19569 D16 1.30416 -0.00014 0.00000 0.01895 0.01984 1.32400 D17 -2.87985 0.00014 0.00000 0.03795 0.03854 -2.84131 D18 -0.85332 0.00055 0.00000 0.03245 0.03128 -0.82203 D19 0.43792 -0.00059 0.00000 0.18560 0.18102 0.61893 D20 2.63109 0.00064 0.00000 0.19595 0.18818 2.81927 D21 -1.59077 -0.00050 0.00000 0.17473 0.17059 -1.42018 D22 0.55768 -0.00001 0.00000 -0.05030 -0.05114 0.50654 D23 -1.41022 0.00061 0.00000 -0.04161 -0.04227 -1.45249 D24 2.90780 0.00058 0.00000 -0.03975 -0.04025 2.86755 D25 2.58122 -0.00021 0.00000 -0.05186 -0.05266 2.52857 D26 0.61333 0.00041 0.00000 -0.04317 -0.04379 0.56954 D27 -1.35184 0.00038 0.00000 -0.04131 -0.04177 -1.39361 D28 -1.66262 -0.00060 0.00000 -0.05862 -0.05895 -1.72157 D29 2.65267 0.00002 0.00000 -0.04993 -0.05009 2.60259 D30 0.68750 -0.00001 0.00000 -0.04807 -0.04806 0.63944 D31 0.19973 -0.00016 0.00000 -0.00401 -0.00381 0.19591 D32 -1.92836 0.00051 0.00000 0.01914 0.02005 -1.90830 D33 2.34414 0.00039 0.00000 0.01380 0.01476 2.35890 D34 2.27144 -0.00037 0.00000 -0.00563 -0.00699 2.26446 D35 0.14336 0.00029 0.00000 0.01751 0.01688 0.16024 D36 -1.86733 0.00018 0.00000 0.01217 0.01159 -1.85574 D37 -2.38082 -0.00071 0.00000 -0.00407 -0.00516 -2.38598 D38 1.77429 -0.00004 0.00000 0.01908 0.01870 1.79299 D39 -0.23640 -0.00016 0.00000 0.01374 0.01341 -0.22299 D40 1.23167 0.00029 0.00000 -0.03136 -0.03434 1.19733 D41 -0.87801 -0.00015 0.00000 -0.04636 -0.04822 -0.92623 D42 -2.90988 -0.00007 0.00000 -0.03709 -0.03722 -2.94710 D43 -2.51147 0.00014 0.00000 0.00817 0.00578 -2.50569 D44 1.66203 -0.00030 0.00000 -0.00683 -0.00810 1.65393 D45 -0.36984 -0.00022 0.00000 0.00244 0.00290 -0.36694 D46 0.61307 0.00015 0.00000 0.00516 0.00333 0.61641 D47 -1.49661 -0.00029 0.00000 -0.00984 -0.01054 -1.50715 D48 2.75471 -0.00021 0.00000 -0.00056 0.00045 2.75516 D49 -2.06100 0.00047 0.00000 -0.05659 -0.05964 -2.12064 D50 -0.13307 -0.00039 0.00000 -0.07697 -0.08045 -0.21352 D51 1.75725 0.00040 0.00000 -0.05959 -0.06145 1.69581 D52 3.08658 -0.00012 0.00000 -0.01696 -0.01630 3.07029 D53 -1.26867 -0.00098 0.00000 -0.03735 -0.03710 -1.30578 D54 0.62165 -0.00019 0.00000 -0.01997 -0.01810 0.60355 D55 0.56303 -0.00043 0.00000 -0.03746 -0.03907 0.52396 D56 2.49096 -0.00129 0.00000 -0.05784 -0.05988 2.43108 D57 -1.90190 -0.00050 0.00000 -0.04046 -0.04087 -1.94277 D58 0.02249 -0.00051 0.00000 -0.02925 -0.02981 -0.00732 D59 -3.13522 -0.00007 0.00000 -0.00839 -0.00886 3.13911 D60 -0.39335 -0.00061 0.00000 -0.00117 0.00017 -0.39318 D61 2.73213 -0.00017 0.00000 0.01968 0.02113 2.75325 D62 -3.13735 -0.00051 0.00000 -0.03235 -0.03226 3.11357 D63 -0.01188 -0.00008 0.00000 -0.01150 -0.01130 -0.02318 D64 0.35718 0.00038 0.00000 -0.03108 -0.02700 0.33017 D65 2.48105 -0.00012 0.00000 -0.02234 -0.01821 2.46284 D66 -1.71084 -0.00030 0.00000 -0.03304 -0.02931 -1.74015 D67 -1.92574 0.00008 0.00000 -0.12542 -0.12070 -2.04644 D68 -1.25278 -0.00047 0.00000 -0.22981 -0.22513 -1.47791 D69 0.00835 0.00071 0.00000 0.09106 0.08449 0.09284 D70 -2.46285 0.00007 0.00000 -0.00750 -0.01449 -2.47735 D71 0.31388 -0.00109 0.00000 0.01391 0.01234 0.32622 D72 -1.72963 -0.00060 0.00000 0.01391 0.01587 -1.71376 D73 1.32422 -0.00072 0.00000 0.00894 0.00997 1.33419 D74 2.17133 -0.00076 0.00000 0.00184 -0.00156 2.16978 D75 0.12782 -0.00027 0.00000 0.00184 0.00197 0.12979 D76 -3.10151 -0.00039 0.00000 -0.00313 -0.00393 -3.10544 D77 -1.53783 -0.00031 0.00000 -0.00193 -0.00420 -1.54204 D78 2.70184 0.00019 0.00000 -0.00192 -0.00068 2.70116 D79 -0.52750 0.00007 0.00000 -0.00690 -0.00658 -0.53407 D80 1.81179 -0.00003 0.00000 -0.00321 -0.00506 1.80673 D81 -0.12559 0.00042 0.00000 0.00380 0.00314 -0.12245 D82 -2.82288 -0.00029 0.00000 0.00322 0.00162 -2.82126 D83 -1.71967 0.00046 0.00000 0.01732 0.01831 -1.70137 D84 -0.07546 0.00008 0.00000 -0.00703 -0.00664 -0.08209 D85 3.13375 0.00017 0.00000 -0.00267 -0.00149 3.13226 D86 -0.44856 0.00039 0.00000 0.02794 0.02896 -0.41960 D87 1.69743 -0.00013 0.00000 0.01103 0.01142 1.70885 D88 -2.59842 0.00063 0.00000 0.01896 0.01926 -2.57915 D89 2.70806 -0.00002 0.00000 0.00854 0.00940 2.71746 D90 -1.42913 -0.00054 0.00000 -0.00837 -0.00813 -1.43727 D91 0.55820 0.00022 0.00000 -0.00045 -0.00029 0.55791 D92 0.07854 -0.00023 0.00000 -0.00732 -0.00667 0.07187 D93 2.10606 0.00032 0.00000 -0.00053 -0.00059 2.10547 D94 -1.94862 -0.00011 0.00000 -0.00533 -0.00448 -1.95310 D95 -0.00422 0.00032 0.00000 0.01022 0.00959 0.00537 D96 -2.03430 0.00002 0.00000 0.00920 0.00856 -2.02573 D97 2.03456 0.00034 0.00000 0.00259 0.00065 2.03521 D98 1.14862 0.00077 0.00000 0.06735 0.06561 1.21424 D99 1.41100 0.00072 0.00000 -0.00463 -0.00543 1.40558 D100 -0.85792 -0.00084 0.00000 0.06177 0.06160 -0.79631 D101 -0.59554 -0.00090 0.00000 -0.01021 -0.00943 -0.60497 D102 -2.98679 -0.00019 0.00000 0.05561 0.05460 -2.93219 D103 -2.72441 -0.00024 0.00000 -0.01637 -0.01644 -2.74084 Item Value Threshold Converged? Maximum Force 0.007528 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.231224 0.001800 NO RMS Displacement 0.038984 0.001200 NO Predicted change in Energy=-1.915288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587067 -0.022373 1.263082 2 6 0 0.821654 -0.863864 0.049949 3 6 0 2.461902 1.466981 0.537307 4 6 0 1.089359 1.425785 1.139281 5 1 0 -0.494559 -0.002373 1.512038 6 1 0 1.100769 -0.508790 2.122242 7 1 0 0.389172 2.020449 0.509645 8 1 0 1.080727 1.916577 2.130938 9 6 0 -1.009484 -0.779698 -1.078606 10 6 0 -1.594516 0.463458 -0.784650 11 1 0 3.141297 2.222976 0.919031 12 1 0 0.622057 -1.925680 0.164097 13 6 0 2.813549 0.587518 -0.406936 14 6 0 1.897318 -0.486963 -0.921440 15 1 0 1.444500 -0.118261 -1.869186 16 1 0 2.481837 -1.387457 -1.207703 17 1 0 3.801489 0.597964 -0.860527 18 8 0 -1.732811 -1.781118 -0.402935 19 8 0 -2.570964 0.315922 0.192661 20 6 0 -2.687600 -1.121368 0.458050 21 1 0 -1.413515 1.468891 -1.080937 22 1 0 -0.513302 -1.160736 -1.949188 23 1 0 -3.694270 -1.447442 0.167660 24 1 0 -2.392830 -1.298186 1.501839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494935 0.000000 3 C 2.501985 2.891499 0.000000 4 C 1.537786 2.549667 1.499314 0.000000 5 H 1.110087 2.147623 3.442348 2.165036 0.000000 6 H 1.112945 2.120939 2.875477 2.170005 1.781538 7 H 2.186310 2.952562 2.145531 1.113701 2.424372 8 H 2.180917 3.482597 2.156256 1.106497 2.558697 9 C 2.933602 2.152623 4.439511 3.766738 2.753328 10 C 3.031261 2.880315 4.382825 3.439588 2.588760 11 H 3.418195 3.957857 1.085735 2.212346 4.303869 12 H 2.198083 1.086426 3.877430 3.521601 2.600555 13 C 2.849237 2.506571 1.337425 2.462988 3.869627 14 C 2.589351 1.497567 2.502917 2.925401 3.446406 15 H 3.248921 2.151033 3.056028 3.400158 3.899494 16 H 3.399763 2.147568 3.345635 3.919395 4.263142 17 H 3.902185 3.441704 2.122174 3.469894 4.944239 18 O 3.354196 2.751682 5.387933 4.541729 2.892114 19 O 3.351627 3.594734 5.174307 3.940285 2.480630 20 C 3.546732 3.542275 5.763957 4.606244 2.678146 21 H 3.423539 3.422956 4.199710 3.345983 3.119714 22 H 3.581251 2.422146 4.683950 4.335580 3.649964 23 H 4.643341 4.554996 6.821213 5.664149 3.759485 24 H 3.250306 3.553805 5.669647 4.435889 2.298406 6 7 8 9 10 6 H 0.000000 7 H 3.082838 0.000000 8 H 2.425465 1.765681 0.000000 9 C 3.843435 3.509929 4.684021 0.000000 10 C 4.081648 2.834508 4.215345 1.405030 0.000000 11 H 3.615801 2.789769 2.410094 5.498690 5.331638 12 H 2.463955 3.968069 4.340712 2.349365 3.394304 13 C 3.245343 2.961590 3.348115 4.115337 4.425957 14 C 3.146263 3.257242 3.969992 2.925729 3.621453 15 H 4.025191 3.368477 4.502653 2.661682 3.278755 16 H 3.710518 4.352282 4.901660 3.546175 4.496835 17 H 4.173212 3.942682 4.253252 5.009089 5.398215 18 O 4.003064 4.448318 5.292396 1.408041 2.280999 19 O 4.229073 3.430495 4.433267 2.292318 1.389371 20 C 4.182885 4.397750 5.121323 2.300897 2.291465 21 H 4.526942 2.466545 4.091186 2.284600 1.063693 22 H 4.427957 4.120711 5.353336 1.072054 2.272263 23 H 5.262496 5.368214 6.162116 3.034327 2.994562 24 H 3.635008 4.442671 4.774523 2.973412 2.994784 11 12 13 14 15 11 H 0.000000 12 H 4.912010 0.000000 13 C 2.130805 3.383028 0.000000 14 C 3.504081 2.207847 1.502898 0.000000 15 H 4.016798 2.842080 2.123816 1.113197 0.000000 16 H 4.241829 2.372826 2.156800 1.111080 1.767622 17 H 2.498669 4.186576 1.087143 2.192406 2.661911 18 O 6.444944 2.426485 5.126387 3.888641 3.874312 19 O 6.065839 3.901408 5.424598 4.674547 4.534719 20 C 6.735962 3.418648 5.825043 4.829797 4.847319 21 H 5.031384 4.149310 4.370259 3.848690 3.362831 22 H 5.747372 2.517966 4.062372 2.705795 2.219492 23 H 7.794967 4.342742 6.842728 5.777068 5.685281 24 H 6.585197 3.357507 5.857106 4.993570 5.242246 16 17 18 19 20 16 H 0.000000 17 H 2.409130 0.000000 18 O 4.308815 6.041350 0.000000 19 O 5.513014 6.465053 2.335554 0.000000 20 C 5.437703 6.841273 1.445056 1.466233 0.000000 21 H 4.832035 5.291820 3.335296 2.071492 3.271272 22 H 3.093875 4.784938 2.064698 3.316927 3.244059 23 H 6.327679 7.837554 2.069840 2.090908 1.097286 24 H 5.577811 6.895343 2.072924 2.085912 1.098931 21 22 23 24 21 H 0.000000 22 H 2.911903 0.000000 23 H 3.907152 3.831684 0.000000 24 H 3.909797 3.932062 1.869775 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675600 0.679708 1.002990 2 6 0 0.564255 -0.768405 0.648870 3 6 0 2.881545 0.751981 -0.175363 4 6 0 1.602111 1.490271 0.081388 5 1 0 -0.328627 1.152800 1.001030 6 1 0 1.056260 0.749135 2.046505 7 1 0 1.091827 1.697721 -0.886549 8 1 0 1.804287 2.483588 0.524990 9 6 0 -1.206293 -0.935565 -0.563979 10 6 0 -1.351115 0.299107 -1.218747 11 1 0 3.785197 1.349391 -0.248405 12 1 0 0.045993 -1.394010 1.370219 13 6 0 2.884046 -0.581187 -0.281947 14 6 0 1.648033 -1.425708 -0.148678 15 1 0 1.282899 -1.652900 -1.175454 16 1 0 1.901094 -2.411783 0.296422 17 1 0 3.797766 -1.139391 -0.470102 18 8 0 -2.170219 -1.010477 0.459649 19 8 0 -2.268104 1.095912 -0.544518 20 6 0 -2.818036 0.278637 0.541518 21 1 0 -0.878429 0.771810 -2.046130 22 1 0 -0.905275 -1.906656 -0.904080 23 1 0 -3.890691 0.135914 0.359645 24 1 0 -2.536598 0.747862 1.494550 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2809849 0.7252544 0.6480644 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 375.0795149155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007355 -0.000166 0.001806 Ang= -0.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0270 S= 0.6300 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.383471907566E-01 A.U. after 22 cycles NFock= 21 Conv=0.86D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0538 S= 0.6418 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0538, after 0.7544 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282794 0.000086795 0.000288046 2 6 -0.004305735 0.000217508 -0.000749193 3 6 -0.001842412 -0.002835789 -0.001250774 4 6 0.000449854 0.002044996 0.000011390 5 1 0.000562321 -0.000923416 0.001542516 6 1 -0.000633431 0.000190867 0.000383701 7 1 0.001422349 -0.001471652 0.000310494 8 1 -0.000292529 -0.000501140 0.000384290 9 6 0.000650983 0.008633123 0.003365961 10 6 0.000903816 -0.008297680 -0.001275526 11 1 -0.000652778 0.000607522 -0.000927597 12 1 0.000189973 -0.000262614 0.000644181 13 6 0.004206901 0.000028272 -0.000551785 14 6 -0.001431167 0.002893099 0.000548094 15 1 -0.000199830 -0.000163317 -0.000654185 16 1 0.000376548 0.000577806 0.000457466 17 1 0.000656608 0.000129124 -0.000320380 18 8 0.000845051 -0.002615709 -0.002062242 19 8 0.002309777 -0.002413434 -0.002464649 20 6 -0.000972192 0.002796774 0.001702238 21 1 0.000230816 -0.000598881 0.000881236 22 1 -0.000775092 0.000767875 -0.000553318 23 1 -0.000176199 0.000529902 0.000291065 24 1 -0.001240837 0.000579970 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.008633123 RMS 0.001977228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007788483 RMS 0.000936473 Search for a saddle point. Step number 27 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05705 -0.00221 0.00093 0.00245 0.00343 Eigenvalues --- 0.00588 0.00802 0.00985 0.01101 0.01376 Eigenvalues --- 0.01443 0.01477 0.01703 0.01793 0.01873 Eigenvalues --- 0.02056 0.02238 0.02381 0.02656 0.02861 Eigenvalues --- 0.03038 0.03182 0.03272 0.03452 0.03579 Eigenvalues --- 0.03721 0.04165 0.04171 0.04386 0.04617 Eigenvalues --- 0.05040 0.05197 0.05654 0.06275 0.06282 Eigenvalues --- 0.06859 0.07367 0.08077 0.10067 0.10383 Eigenvalues --- 0.10927 0.13927 0.16413 0.17856 0.21306 Eigenvalues --- 0.21617 0.22521 0.22707 0.24707 0.25081 Eigenvalues --- 0.25432 0.25795 0.26047 0.26223 0.26379 Eigenvalues --- 0.27214 0.27321 0.27812 0.29883 0.30255 Eigenvalues --- 0.31857 0.32396 0.33036 0.38125 0.44248 Eigenvalues --- 0.56032 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.81814 -0.19243 -0.12851 0.11923 -0.10770 D77 D6 A27 A33 D3 1 -0.10131 0.09442 0.09065 -0.09026 0.08714 RFO step: Lambda0=4.994286724D-05 Lambda=-2.39799747D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03111762 RMS(Int)= 0.00285564 Iteration 2 RMS(Cart)= 0.00206019 RMS(Int)= 0.00102421 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00102416 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00102416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82502 -0.00045 0.00000 -0.00682 -0.00808 2.81694 R2 2.90599 0.00028 0.00000 -0.01142 -0.01119 2.89480 R3 2.09776 -0.00055 0.00000 -0.00128 -0.00019 2.09757 R4 2.10316 -0.00008 0.00000 -0.00392 -0.00392 2.09924 R5 4.06787 -0.00169 0.00000 0.01617 0.01527 4.08314 R6 2.05305 0.00029 0.00000 0.00122 0.00122 2.05427 R7 2.82999 0.00154 0.00000 0.00855 0.00876 2.83876 R8 2.83329 0.00065 0.00000 -0.00049 -0.00030 2.83299 R9 8.28234 -0.00010 0.00000 0.07319 0.07297 8.35531 R10 2.05174 -0.00031 0.00000 0.00153 0.00153 2.05327 R11 2.52737 -0.00094 0.00000 0.00130 0.00170 2.52906 R12 2.10459 -0.00187 0.00000 -0.01304 -0.01326 2.09133 R13 2.09098 0.00012 0.00000 -0.00023 -0.00023 2.09075 R14 4.34336 -0.00001 0.00000 0.13926 0.13957 4.48293 R15 8.39543 0.00021 0.00000 0.20576 0.20460 8.60003 R16 2.65512 -0.00779 0.00000 -0.04158 -0.04204 2.61308 R17 2.66081 0.00181 0.00000 0.00903 0.00994 2.67075 R18 2.02589 -0.00018 0.00000 0.00050 0.00050 2.02639 R19 2.62553 -0.00221 0.00000 -0.00009 0.00046 2.62599 R20 2.01009 -0.00077 0.00000 -0.00007 -0.00007 2.01001 R21 2.84007 -0.00032 0.00000 0.00990 0.01047 2.85053 R22 2.05440 0.00073 0.00000 -0.00031 -0.00031 2.05409 R23 2.10364 0.00058 0.00000 0.00109 0.00109 2.10473 R24 2.09964 -0.00039 0.00000 0.00180 0.00180 2.10144 R25 2.73076 0.00211 0.00000 0.01127 0.01176 2.74252 R26 2.77078 -0.00346 0.00000 -0.00298 -0.00186 2.76892 R27 2.07357 -0.00007 0.00000 0.00023 0.00023 2.07380 R28 2.07668 0.00031 0.00000 0.01086 0.01290 2.08958 A1 1.99709 -0.00157 0.00000 -0.00648 -0.00641 1.99068 A2 1.92307 -0.00019 0.00000 -0.01729 -0.02061 1.90246 A3 1.88389 0.00090 0.00000 0.01187 0.01158 1.89547 A4 1.89584 0.00097 0.00000 -0.00173 -0.00060 1.89524 A5 1.89966 0.00027 0.00000 0.00704 0.00723 1.90689 A6 1.85926 -0.00030 0.00000 0.00805 0.01013 1.86939 A7 1.84414 0.00068 0.00000 0.00260 0.00075 1.84488 A8 2.02200 0.00004 0.00000 -0.00075 -0.00047 2.02153 A9 2.09142 -0.00031 0.00000 0.00478 0.00447 2.09589 A10 1.50777 -0.00013 0.00000 -0.00670 -0.00746 1.50031 A11 1.83496 -0.00024 0.00000 -0.00803 -0.00577 1.82919 A12 2.03318 0.00012 0.00000 0.00218 0.00233 2.03551 A13 0.74887 0.00065 0.00000 0.00278 0.00142 0.75029 A14 2.03847 -0.00071 0.00000 -0.03068 -0.03025 2.00822 A15 2.10145 0.00138 0.00000 0.01849 0.01789 2.11933 A16 2.57665 -0.00022 0.00000 -0.02359 -0.02375 2.55290 A17 1.45034 0.00057 0.00000 0.01001 0.01057 1.46090 A18 2.14310 -0.00067 0.00000 0.01252 0.01253 2.15563 A19 1.93608 0.00118 0.00000 0.01928 0.01960 1.95568 A20 1.92090 -0.00045 0.00000 -0.01370 -0.01387 1.90703 A21 1.92091 -0.00063 0.00000 -0.00768 -0.00732 1.91359 A22 1.91122 -0.00099 0.00000 -0.01621 -0.01652 1.89470 A23 1.93348 0.00026 0.00000 0.00177 0.00205 1.93553 A24 1.83893 0.00057 0.00000 0.01580 0.01533 1.85427 A25 2.48747 0.00054 0.00000 -0.05796 -0.06192 2.42555 A26 1.43899 0.00050 0.00000 -0.01378 -0.01628 1.42271 A27 1.85366 0.00059 0.00000 -0.00676 -0.00719 1.84647 A28 1.72906 -0.00064 0.00000 -0.00431 -0.00445 1.72461 A29 1.58893 0.00041 0.00000 0.00879 0.00898 1.59791 A30 1.89123 0.00060 0.00000 0.00635 0.00638 1.89761 A31 2.31460 -0.00076 0.00000 -0.00553 -0.00545 2.30915 A32 1.95483 -0.00013 0.00000 -0.00009 0.00003 1.95485 A33 1.45083 -0.00015 0.00000 -0.01123 -0.01096 1.43987 A34 2.05173 0.00031 0.00000 0.01464 0.01293 2.06466 A35 1.27667 -0.00041 0.00000 -0.01068 -0.01000 1.26667 A36 1.92394 0.00087 0.00000 0.00515 0.00518 1.92911 A37 2.35632 -0.00025 0.00000 0.00099 0.00060 2.35692 A38 1.99973 -0.00064 0.00000 -0.00750 -0.00730 1.99242 A39 2.15500 -0.00287 0.00000 -0.03448 -0.03430 2.12070 A40 2.12609 0.00135 0.00000 0.01820 0.01808 2.14417 A41 2.00209 0.00152 0.00000 0.01633 0.01620 2.01829 A42 1.97770 0.00219 0.00000 0.01589 0.01592 1.99362 A43 1.92135 -0.00056 0.00000 -0.00221 -0.00264 1.91871 A44 1.91879 -0.00040 0.00000 -0.00487 -0.00461 1.91418 A45 1.87827 -0.00023 0.00000 0.01049 0.01043 1.88869 A46 1.92508 -0.00144 0.00000 -0.01905 -0.01907 1.90600 A47 1.83701 0.00029 0.00000 -0.00121 -0.00117 1.83584 A48 1.87614 -0.00137 0.00000 -0.00527 -0.00502 1.87112 A49 1.86222 0.00174 0.00000 0.00349 0.00376 1.86598 A50 1.86204 -0.00189 0.00000 -0.00993 -0.01053 1.85151 A51 1.88895 0.00028 0.00000 -0.00062 -0.00036 1.88859 A52 1.89149 0.00110 0.00000 0.01819 0.01816 1.90965 A53 1.89270 0.00007 0.00000 -0.00232 -0.00254 1.89016 A54 1.88421 0.00071 0.00000 0.00460 0.00496 1.88917 A55 2.03715 -0.00045 0.00000 -0.01030 -0.01019 2.02696 A56 0.35589 -0.00007 0.00000 -0.05800 -0.05891 0.29698 A57 1.70625 -0.00026 0.00000 -0.05680 -0.05953 1.64672 A58 1.40570 -0.00012 0.00000 -0.01508 -0.01559 1.39011 D1 -1.67043 -0.00011 0.00000 -0.03589 -0.03773 -1.70815 D2 2.97876 -0.00031 0.00000 -0.02923 -0.02934 2.94942 D3 0.39344 -0.00007 0.00000 -0.04135 -0.04190 0.35154 D4 0.47156 -0.00013 0.00000 -0.05631 -0.05859 0.41297 D5 -1.16244 -0.00033 0.00000 -0.04964 -0.05020 -1.21264 D6 2.53542 -0.00009 0.00000 -0.06176 -0.06276 2.47266 D7 2.49527 -0.00009 0.00000 -0.04930 -0.05122 2.44405 D8 0.86128 -0.00029 0.00000 -0.04263 -0.04284 0.81844 D9 -1.72405 -0.00004 0.00000 -0.05475 -0.05540 -1.77945 D10 -0.78479 0.00027 0.00000 0.03535 0.03580 -0.74899 D11 1.33309 -0.00049 0.00000 0.01851 0.01849 1.35158 D12 -2.93082 -0.00043 0.00000 0.02525 0.02484 -2.90598 D13 -2.94146 0.00089 0.00000 0.06382 0.06736 -2.87410 D14 -0.82358 0.00012 0.00000 0.04698 0.05005 -0.77353 D15 1.19569 0.00018 0.00000 0.05372 0.05640 1.25210 D16 1.32400 0.00058 0.00000 0.05144 0.05171 1.37571 D17 -2.84131 -0.00018 0.00000 0.03459 0.03440 -2.80691 D18 -0.82203 -0.00012 0.00000 0.04133 0.04075 -0.78128 D19 0.61893 0.00072 0.00000 0.15508 0.15207 0.77100 D20 2.81927 -0.00072 0.00000 0.13383 0.12989 2.94916 D21 -1.42018 -0.00008 0.00000 0.14545 0.14351 -1.27668 D22 0.50654 -0.00001 0.00000 -0.03540 -0.03554 0.47099 D23 -1.45249 -0.00059 0.00000 -0.03867 -0.03869 -1.49118 D24 2.86755 -0.00048 0.00000 -0.03979 -0.03993 2.82762 D25 2.52857 0.00003 0.00000 -0.03790 -0.03808 2.49049 D26 0.56954 -0.00055 0.00000 -0.04116 -0.04122 0.52831 D27 -1.39361 -0.00043 0.00000 -0.04229 -0.04246 -1.43607 D28 -1.72157 0.00010 0.00000 -0.03797 -0.03798 -1.75955 D29 2.60259 -0.00048 0.00000 -0.04123 -0.04113 2.56146 D30 0.63944 -0.00036 0.00000 -0.04236 -0.04237 0.59707 D31 0.19591 0.00027 0.00000 0.03207 0.03248 0.22840 D32 -1.90830 -0.00052 0.00000 0.00940 0.00991 -1.89839 D33 2.35890 -0.00032 0.00000 0.01495 0.01547 2.37437 D34 2.26446 0.00078 0.00000 0.03201 0.03160 2.29606 D35 0.16024 -0.00001 0.00000 0.00934 0.00903 0.16927 D36 -1.85574 0.00019 0.00000 0.01490 0.01459 -1.84116 D37 -2.38598 0.00054 0.00000 0.02077 0.02068 -2.36530 D38 1.79299 -0.00025 0.00000 -0.00190 -0.00189 1.79109 D39 -0.22299 -0.00005 0.00000 0.00365 0.00367 -0.21933 D40 1.19733 -0.00041 0.00000 -0.03081 -0.03196 1.16537 D41 -0.92623 0.00004 0.00000 -0.01538 -0.01612 -0.94236 D42 -2.94710 -0.00021 0.00000 -0.02599 -0.02610 -2.97320 D43 -2.50569 -0.00040 0.00000 -0.03459 -0.03512 -2.54081 D44 1.65393 0.00005 0.00000 -0.01916 -0.01928 1.63465 D45 -0.36694 -0.00020 0.00000 -0.02977 -0.02925 -0.39619 D46 0.61641 0.00002 0.00000 -0.01640 -0.01698 0.59943 D47 -1.50715 0.00048 0.00000 -0.00097 -0.00114 -1.50830 D48 2.75516 0.00022 0.00000 -0.01158 -0.01111 2.74405 D49 -2.12064 -0.00030 0.00000 -0.03892 -0.03995 -2.16059 D50 -0.21352 0.00063 0.00000 -0.03804 -0.03908 -0.25260 D51 1.69581 -0.00033 0.00000 -0.05334 -0.05382 1.64199 D52 3.07029 -0.00030 0.00000 -0.00865 -0.00874 3.06155 D53 -1.30578 0.00062 0.00000 -0.00776 -0.00787 -1.31365 D54 0.60355 -0.00033 0.00000 -0.02306 -0.02261 0.58094 D55 0.52396 0.00054 0.00000 -0.02048 -0.02131 0.50265 D56 2.43108 0.00146 0.00000 -0.01960 -0.02045 2.41064 D57 -1.94277 0.00051 0.00000 -0.03489 -0.03518 -1.97795 D58 -0.00732 0.00055 0.00000 0.01138 0.01097 0.00365 D59 3.13911 0.00004 0.00000 -0.00202 -0.00233 3.13678 D60 -0.39318 0.00056 0.00000 0.01958 0.02015 -0.37303 D61 2.75325 0.00005 0.00000 0.00617 0.00685 2.76010 D62 3.11357 0.00100 0.00000 0.03021 0.03019 -3.13942 D63 -0.02318 0.00049 0.00000 0.01680 0.01689 -0.00629 D64 0.33017 -0.00042 0.00000 -0.02290 -0.02166 0.30851 D65 2.46284 0.00012 0.00000 -0.01836 -0.01681 2.44604 D66 -1.74015 0.00023 0.00000 -0.01575 -0.01445 -1.75460 D67 -2.04644 0.00085 0.00000 -0.11577 -0.11534 -2.16178 D68 -1.47791 0.00129 0.00000 -0.15882 -0.15714 -1.63504 D69 0.09284 0.00015 0.00000 0.03196 0.02909 0.12192 D70 -2.47735 0.00062 0.00000 -0.00477 -0.00765 -2.48499 D71 0.32622 0.00083 0.00000 0.01830 0.01700 0.34322 D72 -1.71376 0.00050 0.00000 0.00637 0.00680 -1.70697 D73 1.33419 0.00017 0.00000 -0.01382 -0.01375 1.32044 D74 2.16978 0.00060 0.00000 0.01308 0.01140 2.18118 D75 0.12979 0.00027 0.00000 0.00114 0.00121 0.13100 D76 -3.10544 -0.00006 0.00000 -0.01904 -0.01934 -3.12478 D77 -1.54204 0.00005 0.00000 0.01564 0.01445 -1.52759 D78 2.70116 -0.00028 0.00000 0.00370 0.00425 2.70541 D79 -0.53407 -0.00061 0.00000 -0.01648 -0.01629 -0.55037 D80 1.80673 0.00005 0.00000 -0.00997 -0.01077 1.79596 D81 -0.12245 -0.00051 0.00000 -0.00266 -0.00291 -0.12536 D82 -2.82126 0.00020 0.00000 -0.00215 -0.00280 -2.82405 D83 -1.70137 -0.00038 0.00000 0.00560 0.00602 -1.69534 D84 -0.08209 0.00003 0.00000 0.00073 0.00084 -0.08125 D85 3.13226 0.00029 0.00000 0.01608 0.01644 -3.13449 D86 -0.41960 -0.00040 0.00000 -0.01288 -0.01247 -0.43207 D87 1.70885 0.00014 0.00000 0.00195 0.00227 1.71113 D88 -2.57915 -0.00039 0.00000 -0.00354 -0.00332 -2.58247 D89 2.71746 0.00008 0.00000 -0.00032 -0.00006 2.71740 D90 -1.43727 0.00062 0.00000 0.01451 0.01468 -1.42259 D91 0.55791 0.00009 0.00000 0.00902 0.00909 0.56700 D92 0.07187 0.00045 0.00000 0.00224 0.00248 0.07435 D93 2.10547 -0.00031 0.00000 -0.00592 -0.00604 2.09943 D94 -1.95310 0.00005 0.00000 -0.00701 -0.00679 -1.95989 D95 0.00537 -0.00050 0.00000 -0.00290 -0.00315 0.00222 D96 -2.02573 0.00012 0.00000 0.00415 0.00393 -2.02180 D97 2.03521 0.00016 0.00000 0.01544 0.01499 2.05020 D98 1.21424 -0.00055 0.00000 0.02691 0.02555 1.23979 D99 1.40558 -0.00045 0.00000 -0.01588 -0.01568 1.38989 D100 -0.79631 0.00073 0.00000 0.02681 0.02585 -0.77047 D101 -0.60497 0.00083 0.00000 -0.01598 -0.01539 -0.62036 D102 -2.93219 0.00039 0.00000 0.03343 0.03239 -2.89980 D103 -2.74084 0.00049 0.00000 -0.00936 -0.00885 -2.74969 Item Value Threshold Converged? Maximum Force 0.007788 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.142225 0.001800 NO RMS Displacement 0.031555 0.001200 NO Predicted change in Energy=-1.009113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571102 0.011954 1.263261 2 6 0 0.810544 -0.840148 0.063820 3 6 0 2.494631 1.454061 0.529171 4 6 0 1.125393 1.434628 1.139313 5 1 0 -0.521176 0.072889 1.451099 6 1 0 1.027483 -0.483376 2.146663 7 1 0 0.448023 2.036323 0.503798 8 1 0 1.129431 1.920082 2.133490 9 6 0 -1.019387 -0.763796 -1.082554 10 6 0 -1.610283 0.446195 -0.768142 11 1 0 3.157864 2.225264 0.911203 12 1 0 0.599538 -1.899548 0.185776 13 6 0 2.850744 0.574260 -0.414355 14 6 0 1.891547 -0.477206 -0.914097 15 1 0 1.437815 -0.111594 -1.863280 16 1 0 2.462541 -1.388755 -1.196346 17 1 0 3.835138 0.570089 -0.875307 18 8 0 -1.727464 -1.797840 -0.429251 19 8 0 -2.585491 0.273589 0.206646 20 6 0 -2.692277 -1.166950 0.452405 21 1 0 -1.433149 1.461334 -1.031721 22 1 0 -0.517051 -1.114627 -1.962579 23 1 0 -3.695964 -1.494143 0.152640 24 1 0 -2.410704 -1.360473 1.504056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490660 0.000000 3 C 2.513667 2.883764 0.000000 4 C 1.531863 2.535828 1.499154 0.000000 5 H 1.109986 2.128769 3.442772 2.159337 0.000000 6 H 1.110871 2.124284 2.919326 2.168659 1.786501 7 H 2.165641 2.932420 2.127975 1.106683 2.385750 8 H 2.170249 3.464692 2.157495 1.106377 2.569491 9 C 2.938416 2.160706 4.457002 3.790757 2.714342 10 C 3.012242 2.864829 4.421441 3.478407 2.500109 11 H 3.422575 3.952812 1.086545 2.192732 4.296457 12 H 2.194453 1.087071 3.867298 3.507490 2.597605 13 C 2.885714 2.528165 1.338323 2.476076 3.886018 14 C 2.593017 1.502205 2.485262 2.908366 3.423155 15 H 3.246800 2.153596 3.048271 3.391751 3.854451 16 H 3.404290 2.148973 3.325664 3.900610 4.248287 17 H 3.941943 3.466828 2.133289 3.485518 4.963552 18 O 3.379845 2.757131 5.414750 4.587814 2.913841 19 O 3.339007 3.576851 5.225436 3.998568 2.418748 20 C 3.563277 3.539428 5.812023 4.670617 2.692261 21 H 3.374117 3.395760 4.226570 3.355628 2.987285 22 H 3.585987 2.438061 4.677308 4.337979 3.614334 23 H 4.659362 4.554581 6.867106 5.726841 3.771056 24 H 3.291307 3.566714 5.738842 4.522125 2.372266 6 7 8 9 10 6 H 0.000000 7 H 3.063277 0.000000 8 H 2.405655 1.770233 0.000000 9 C 3.833556 3.537014 4.707818 0.000000 10 C 4.039555 2.895335 4.254156 1.382784 0.000000 11 H 3.660822 2.746801 2.387815 5.509897 5.359152 12 H 2.456371 3.951604 4.320179 2.349363 3.360919 13 C 3.316879 2.958665 3.356436 4.149071 4.476866 14 C 3.180393 3.226766 3.951657 2.929855 3.624471 15 H 4.047992 3.346086 4.494105 2.659463 3.286542 16 H 3.748975 4.322029 4.879896 3.539399 4.487572 17 H 4.257349 3.940091 4.265699 5.038711 5.447885 18 O 3.994105 4.506010 5.343447 1.413302 2.272503 19 O 4.170161 3.521042 4.497145 2.278352 1.389617 20 C 4.144201 4.486099 5.192424 2.305904 2.294053 21 H 4.465280 2.495443 4.098270 2.263844 1.063653 22 H 4.435080 4.116172 5.357065 1.072319 2.249000 23 H 5.225775 5.455284 6.234190 3.036968 2.993796 24 H 3.606019 4.550940 4.867317 2.997055 3.011246 11 12 13 14 15 11 H 0.000000 12 H 4.907683 0.000000 13 C 2.139448 3.398207 0.000000 14 C 3.498374 2.214061 1.508436 0.000000 15 H 4.014627 2.845719 2.136855 1.113774 0.000000 16 H 4.241034 2.375279 2.148403 1.112034 1.768051 17 H 2.527829 4.206437 1.086980 2.208139 2.681033 18 O 6.469049 2.409053 5.156264 3.882833 3.862493 19 O 6.106681 3.855823 5.479844 4.675856 4.540920 20 C 6.778035 3.382874 5.874365 4.832652 4.851168 21 H 5.043405 4.112133 4.418119 3.850373 3.377577 22 H 5.737464 2.545250 4.073252 2.703140 2.199418 23 H 7.834817 4.314717 6.889061 5.778613 5.686041 24 H 6.649656 3.330168 5.925059 5.013680 5.264005 16 17 18 19 20 16 H 0.000000 17 H 2.413329 0.000000 18 O 4.279244 6.062061 0.000000 19 O 5.496763 6.517899 2.330535 0.000000 20 C 5.416616 6.883841 1.451276 1.465248 0.000000 21 H 4.829752 5.345430 3.327432 2.066926 3.270460 22 H 3.088726 4.791866 2.069534 3.303199 3.250614 23 H 6.305399 7.876244 2.075048 2.088287 1.097407 24 H 5.571489 6.956937 2.096612 2.093796 1.105760 21 22 23 24 21 H 0.000000 22 H 2.888132 0.000000 23 H 3.906135 3.837144 0.000000 24 H 3.917700 3.957767 1.869782 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671107 0.722648 0.968481 2 6 0 0.556471 -0.729328 0.651161 3 6 0 2.911573 0.717518 -0.171173 4 6 0 1.645155 1.484452 0.064329 5 1 0 -0.331357 1.191516 0.883063 6 1 0 0.992971 0.829869 2.026282 7 1 0 1.162451 1.675968 -0.912945 8 1 0 1.860671 2.477096 0.502827 9 6 0 -1.213199 -0.922394 -0.573438 10 6 0 -1.365477 0.295909 -1.209550 11 1 0 3.807712 1.325281 -0.261384 12 1 0 0.023527 -1.333016 1.381404 13 6 0 2.912685 -0.617953 -0.258493 14 6 0 1.640129 -1.417473 -0.129070 15 1 0 1.275411 -1.659568 -1.153210 16 1 0 1.871266 -2.399994 0.337673 17 1 0 3.816080 -1.196702 -0.433004 18 8 0 -2.178098 -1.021251 0.454483 19 8 0 -2.288156 1.086052 -0.534737 20 6 0 -2.838067 0.267805 0.549248 21 1 0 -0.886714 0.784863 -2.023840 22 1 0 -0.900374 -1.885980 -0.924878 23 1 0 -3.908808 0.119593 0.359908 24 1 0 -2.575070 0.745558 1.511168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3085889 0.7165673 0.6406301 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 374.7880801217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005470 0.000646 0.001480 Ang= 0.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0538 S= 0.6418 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.381633410519E-01 A.U. after 23 cycles NFock= 22 Conv=0.37D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0281 S= 0.6305 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0281, after 0.7538 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000773793 -0.001668690 -0.000649166 2 6 0.003169283 -0.001212161 -0.002911712 3 6 0.001387838 -0.001262245 -0.000489153 4 6 0.001788628 0.002227598 0.000273107 5 1 -0.000237478 -0.000603548 0.004218480 6 1 -0.000519572 -0.000270358 0.000647425 7 1 -0.001431499 0.002092603 -0.000960198 8 1 0.000046393 0.000490877 0.000175461 9 6 0.002211725 -0.006975059 -0.002483300 10 6 -0.004320689 0.005818705 0.001632495 11 1 0.001333116 -0.000554744 -0.001569971 12 1 0.000464554 0.000074535 -0.000128460 13 6 -0.004286761 0.000183151 0.001496636 14 6 0.001173433 0.000306480 0.001065046 15 1 0.000504947 0.000437579 0.000542099 16 1 -0.000525441 0.000099608 0.000143267 17 1 -0.000781411 -0.000048194 0.000357648 18 8 0.000023055 -0.000745016 0.000677740 19 8 -0.000329293 -0.001426475 0.000854186 20 6 0.001075826 0.001702752 0.000930022 21 1 -0.000129672 0.000697842 0.000404573 22 1 0.000534950 -0.000572749 0.000071211 23 1 0.000114939 0.000180970 0.000092960 24 1 -0.000493079 0.001026539 -0.004390396 ------------------------------------------------------------------- Cartesian Forces: Max 0.006975059 RMS 0.001817538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006684394 RMS 0.000850676 Search for a saddle point. Step number 28 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05718 -0.00280 0.00092 0.00247 0.00368 Eigenvalues --- 0.00591 0.00798 0.00978 0.01113 0.01375 Eigenvalues --- 0.01424 0.01573 0.01679 0.01778 0.01862 Eigenvalues --- 0.02127 0.02194 0.02356 0.02658 0.02860 Eigenvalues --- 0.03011 0.03167 0.03250 0.03442 0.03569 Eigenvalues --- 0.03724 0.04157 0.04189 0.04428 0.04609 Eigenvalues --- 0.05029 0.05189 0.05642 0.06264 0.06281 Eigenvalues --- 0.06859 0.07346 0.08074 0.10103 0.10360 Eigenvalues --- 0.11011 0.13908 0.16739 0.17747 0.21300 Eigenvalues --- 0.21546 0.22524 0.22630 0.24715 0.25062 Eigenvalues --- 0.25418 0.25797 0.26044 0.26234 0.26376 Eigenvalues --- 0.27208 0.27340 0.27884 0.29894 0.30233 Eigenvalues --- 0.31835 0.32362 0.32962 0.38074 0.44317 Eigenvalues --- 0.55997 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.81687 0.20042 0.12834 -0.11935 0.10646 D77 D6 A27 R14 A33 1 0.10180 -0.09950 -0.09169 0.09128 0.08994 RFO step: Lambda0=5.720388462D-06 Lambda=-2.94915531D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.04160728 RMS(Int)= 0.00171123 Iteration 2 RMS(Cart)= 0.00145010 RMS(Int)= 0.00090141 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00090140 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81694 0.00175 0.00000 0.02750 0.02821 2.84514 R2 2.89480 0.00246 0.00000 0.02914 0.02954 2.92434 R3 2.09757 0.00038 0.00000 0.01743 0.01916 2.11673 R4 2.09924 0.00042 0.00000 -0.00112 -0.00112 2.09813 R5 4.08314 0.00046 0.00000 -0.01478 -0.01567 4.06747 R6 2.05427 -0.00018 0.00000 0.00137 0.00137 2.05564 R7 2.83876 -0.00182 0.00000 -0.01751 -0.01765 2.82111 R8 2.83299 0.00004 0.00000 0.00542 0.00635 2.83934 R9 8.35531 0.00078 0.00000 0.11690 0.11611 8.47143 R10 2.05327 -0.00013 0.00000 0.00031 0.00031 2.05359 R11 2.52906 -0.00239 0.00000 -0.01100 -0.01129 2.51778 R12 2.09133 0.00233 0.00000 0.01981 0.01958 2.11091 R13 2.09075 0.00037 0.00000 0.00286 0.00286 2.09361 R14 4.48293 -0.00078 0.00000 0.01649 0.01669 4.49962 R15 8.60003 0.00043 0.00000 0.21375 0.21450 8.81453 R16 2.61308 0.00668 0.00000 0.03763 0.03702 2.65010 R17 2.67075 -0.00062 0.00000 -0.01263 -0.01276 2.65799 R18 2.02639 0.00038 0.00000 -0.00051 -0.00051 2.02588 R19 2.62599 -0.00057 0.00000 -0.01031 -0.01087 2.61513 R20 2.01001 0.00054 0.00000 -0.00024 -0.00024 2.00977 R21 2.85053 -0.00205 0.00000 -0.02369 -0.02404 2.82649 R22 2.05409 -0.00086 0.00000 0.00077 0.00077 2.05487 R23 2.10473 -0.00052 0.00000 0.00033 0.00033 2.10506 R24 2.10144 -0.00039 0.00000 -0.00122 -0.00122 2.10022 R25 2.74252 0.00124 0.00000 -0.00984 -0.01048 2.73203 R26 2.76892 -0.00050 0.00000 -0.00560 -0.00558 2.76334 R27 2.07380 -0.00018 0.00000 -0.00075 -0.00075 2.07305 R28 2.08958 -0.00248 0.00000 -0.03102 -0.03053 2.05906 A1 1.99068 -0.00009 0.00000 0.01151 0.01052 2.00120 A2 1.90246 0.00035 0.00000 -0.02800 -0.02891 1.87355 A3 1.89547 -0.00038 0.00000 -0.00849 -0.00943 1.88604 A4 1.89524 -0.00050 0.00000 0.02549 0.02652 1.92175 A5 1.90689 0.00053 0.00000 0.01299 0.01384 1.92073 A6 1.86939 0.00010 0.00000 -0.01539 -0.01517 1.85423 A7 1.84488 -0.00021 0.00000 -0.00036 -0.00018 1.84470 A8 2.02153 -0.00021 0.00000 -0.01078 -0.01059 2.01095 A9 2.09589 -0.00023 0.00000 0.00691 0.00665 2.10254 A10 1.50031 -0.00012 0.00000 0.01545 0.01480 1.51511 A11 1.82919 0.00039 0.00000 -0.00036 0.00009 1.82928 A12 2.03551 0.00042 0.00000 -0.00462 -0.00466 2.03085 A13 0.75029 0.00022 0.00000 0.01974 0.02035 0.77064 A14 2.00822 0.00046 0.00000 0.01982 0.01927 2.02750 A15 2.11933 -0.00039 0.00000 0.00785 0.00821 2.12754 A16 2.55290 0.00076 0.00000 0.06238 0.06241 2.61531 A17 1.46090 -0.00059 0.00000 -0.02417 -0.02402 1.43689 A18 2.15563 -0.00008 0.00000 -0.02769 -0.02767 2.12796 A19 1.95568 -0.00114 0.00000 -0.01082 -0.01130 1.94438 A20 1.90703 0.00053 0.00000 0.02671 0.02569 1.93271 A21 1.91359 0.00029 0.00000 0.00423 0.00504 1.91862 A22 1.89470 0.00023 0.00000 0.01424 0.01559 1.91029 A23 1.93553 0.00060 0.00000 -0.00665 -0.00723 1.92829 A24 1.85427 -0.00047 0.00000 -0.02784 -0.02812 1.82614 A25 2.42555 0.00033 0.00000 -0.04779 -0.05105 2.37450 A26 1.42271 -0.00001 0.00000 -0.04819 -0.05034 1.37237 A27 1.84647 -0.00027 0.00000 0.00046 0.00012 1.84659 A28 1.72461 0.00081 0.00000 0.00800 0.00740 1.73201 A29 1.59791 -0.00028 0.00000 0.00324 0.00360 1.60151 A30 1.89761 -0.00091 0.00000 -0.00627 -0.00604 1.89157 A31 2.30915 0.00037 0.00000 -0.00236 -0.00219 2.30696 A32 1.95485 0.00053 0.00000 0.00332 0.00309 1.95795 A33 1.43987 -0.00049 0.00000 -0.02690 -0.02681 1.41306 A34 2.06466 0.00028 0.00000 0.00851 0.00712 2.07178 A35 1.26667 0.00015 0.00000 -0.00312 -0.00263 1.26405 A36 1.92911 -0.00003 0.00000 -0.00075 -0.00085 1.92827 A37 2.35692 -0.00032 0.00000 -0.00674 -0.00697 2.34995 A38 1.99242 0.00035 0.00000 0.00457 0.00438 1.99680 A39 2.12070 0.00228 0.00000 0.02329 0.02312 2.14382 A40 2.14417 -0.00110 0.00000 -0.01391 -0.01385 2.13032 A41 2.01829 -0.00118 0.00000 -0.00930 -0.00924 2.00905 A42 1.99362 -0.00036 0.00000 -0.00731 -0.00720 1.98641 A43 1.91871 0.00057 0.00000 0.00567 0.00545 1.92416 A44 1.91418 -0.00032 0.00000 -0.00238 -0.00223 1.91195 A45 1.88869 -0.00055 0.00000 -0.00673 -0.00671 1.88198 A46 1.90600 0.00064 0.00000 0.01115 0.01108 1.91709 A47 1.83584 0.00006 0.00000 0.00021 0.00024 1.83608 A48 1.87112 -0.00048 0.00000 -0.00246 -0.00277 1.86835 A49 1.86598 -0.00059 0.00000 -0.00797 -0.00809 1.85789 A50 1.85151 0.00202 0.00000 0.01604 0.01627 1.86777 A51 1.88859 -0.00018 0.00000 0.00039 0.00047 1.88907 A52 1.90965 -0.00103 0.00000 -0.02105 -0.02120 1.88846 A53 1.89016 -0.00038 0.00000 0.00291 0.00269 1.89285 A54 1.88917 -0.00030 0.00000 -0.00982 -0.01017 1.87899 A55 2.02696 0.00009 0.00000 0.01253 0.01289 2.03985 A56 0.29698 0.00092 0.00000 -0.04581 -0.04801 0.24897 A57 1.64672 0.00095 0.00000 -0.00288 -0.00386 1.64285 A58 1.39011 0.00019 0.00000 0.03721 0.03821 1.42831 D1 -1.70815 -0.00025 0.00000 -0.06002 -0.06107 -1.76922 D2 2.94942 0.00005 0.00000 -0.07433 -0.07472 2.87470 D3 0.35154 -0.00004 0.00000 -0.05646 -0.05691 0.29463 D4 0.41297 -0.00070 0.00000 -0.03997 -0.04128 0.37169 D5 -1.21264 -0.00040 0.00000 -0.05428 -0.05493 -1.26758 D6 2.47266 -0.00049 0.00000 -0.03641 -0.03712 2.43554 D7 2.44405 -0.00060 0.00000 -0.07827 -0.07908 2.36497 D8 0.81844 -0.00029 0.00000 -0.09258 -0.09273 0.72570 D9 -1.77945 -0.00039 0.00000 -0.07471 -0.07492 -1.85436 D10 -0.74899 0.00040 0.00000 0.06055 0.06077 -0.68822 D11 1.35158 0.00032 0.00000 0.08949 0.09062 1.44220 D12 -2.90598 0.00021 0.00000 0.07359 0.07425 -2.83173 D13 -2.87410 0.00038 0.00000 0.07011 0.07122 -2.80288 D14 -0.77353 0.00030 0.00000 0.09905 0.10106 -0.67247 D15 1.25210 0.00020 0.00000 0.08314 0.08469 1.33679 D16 1.37571 0.00025 0.00000 0.06711 0.06633 1.44204 D17 -2.80691 0.00016 0.00000 0.09604 0.09618 -2.71073 D18 -0.78128 0.00006 0.00000 0.08014 0.07981 -0.70148 D19 0.77100 -0.00130 0.00000 0.07674 0.07420 0.84519 D20 2.94916 -0.00152 0.00000 0.08949 0.08537 3.03453 D21 -1.27668 -0.00110 0.00000 0.10986 0.10735 -1.16932 D22 0.47099 0.00032 0.00000 -0.02684 -0.02725 0.44374 D23 -1.49118 0.00108 0.00000 -0.02317 -0.02352 -1.51471 D24 2.82762 0.00052 0.00000 -0.02788 -0.02806 2.79956 D25 2.49049 0.00006 0.00000 -0.03377 -0.03412 2.45637 D26 0.52831 0.00082 0.00000 -0.03011 -0.03039 0.49792 D27 -1.43607 0.00025 0.00000 -0.03481 -0.03492 -1.47099 D28 -1.75955 0.00048 0.00000 -0.03456 -0.03503 -1.79459 D29 2.56146 0.00125 0.00000 -0.03090 -0.03131 2.53015 D30 0.59707 0.00068 0.00000 -0.03560 -0.03584 0.56123 D31 0.22840 -0.00035 0.00000 0.02655 0.02641 0.25480 D32 -1.89839 0.00020 0.00000 0.03621 0.03613 -1.86226 D33 2.37437 -0.00001 0.00000 0.03410 0.03404 2.40841 D34 2.29606 -0.00044 0.00000 0.03004 0.03036 2.32641 D35 0.16927 0.00010 0.00000 0.03969 0.04008 0.20935 D36 -1.84116 -0.00011 0.00000 0.03758 0.03798 -1.80317 D37 -2.36530 -0.00026 0.00000 0.04636 0.04613 -2.31917 D38 1.79109 0.00029 0.00000 0.05602 0.05586 1.84695 D39 -0.21933 0.00008 0.00000 0.05391 0.05376 -0.16557 D40 1.16537 -0.00018 0.00000 -0.06867 -0.06843 1.09693 D41 -0.94236 -0.00028 0.00000 -0.10479 -0.10403 -1.04639 D42 -2.97320 -0.00018 0.00000 -0.07580 -0.07509 -3.04829 D43 -2.54081 0.00034 0.00000 -0.00515 -0.00512 -2.54593 D44 1.63465 0.00024 0.00000 -0.04127 -0.04073 1.59393 D45 -0.39619 0.00033 0.00000 -0.01228 -0.01179 -0.40797 D46 0.59943 -0.00006 0.00000 -0.02423 -0.02449 0.57493 D47 -1.50830 -0.00017 0.00000 -0.06035 -0.06009 -1.56839 D48 2.74405 -0.00007 0.00000 -0.03136 -0.03115 2.71289 D49 -2.16059 -0.00065 0.00000 -0.05304 -0.05275 -2.21334 D50 -0.25260 -0.00093 0.00000 -0.06758 -0.06753 -0.32013 D51 1.64199 -0.00051 0.00000 -0.06507 -0.06480 1.57720 D52 3.06155 -0.00086 0.00000 -0.02417 -0.02422 3.03733 D53 -1.31365 -0.00114 0.00000 -0.03872 -0.03901 -1.35266 D54 0.58094 -0.00071 0.00000 -0.03621 -0.03627 0.54467 D55 0.50265 -0.00072 0.00000 -0.01566 -0.01572 0.48693 D56 2.41064 -0.00100 0.00000 -0.03020 -0.03051 2.38013 D57 -1.97795 -0.00057 0.00000 -0.02769 -0.02777 -2.00572 D58 0.00365 -0.00033 0.00000 -0.01021 -0.01017 -0.00653 D59 3.13678 -0.00004 0.00000 0.00120 0.00116 3.13794 D60 -0.37303 -0.00038 0.00000 0.00803 0.00843 -0.36460 D61 2.76010 -0.00009 0.00000 0.01944 0.01977 2.77987 D62 -3.13942 -0.00077 0.00000 -0.03090 -0.03061 3.11315 D63 -0.00629 -0.00048 0.00000 -0.01949 -0.01928 -0.02557 D64 0.30851 -0.00018 0.00000 -0.05283 -0.05025 0.25826 D65 2.44604 -0.00110 0.00000 -0.04060 -0.03753 2.40851 D66 -1.75460 -0.00053 0.00000 -0.05626 -0.05347 -1.80808 D67 -2.16178 0.00048 0.00000 -0.11790 -0.11848 -2.28025 D68 -1.63504 0.00075 0.00000 -0.11362 -0.11304 -1.74808 D69 0.12192 -0.00018 0.00000 0.04944 0.04497 0.16690 D70 -2.48499 0.00003 0.00000 0.04989 0.04696 -2.43803 D71 0.34322 -0.00021 0.00000 0.00402 0.00355 0.34677 D72 -1.70697 -0.00033 0.00000 0.00448 0.00525 -1.70172 D73 1.32044 -0.00033 0.00000 -0.03037 -0.02998 1.29046 D74 2.18118 0.00023 0.00000 0.01080 0.00959 2.19077 D75 0.13100 0.00011 0.00000 0.01126 0.01129 0.14228 D76 -3.12478 0.00011 0.00000 -0.02359 -0.02394 3.13446 D77 -1.52759 0.00028 0.00000 0.00014 -0.00059 -1.52818 D78 2.70541 0.00016 0.00000 0.00060 0.00110 2.70652 D79 -0.55037 0.00016 0.00000 -0.03425 -0.03412 -0.58449 D80 1.79596 0.00006 0.00000 -0.00485 -0.00544 1.79052 D81 -0.12536 0.00028 0.00000 -0.00688 -0.00689 -0.13225 D82 -2.82405 0.00019 0.00000 0.00271 0.00226 -2.82180 D83 -1.69534 0.00022 0.00000 0.01976 0.02039 -1.67495 D84 -0.08125 -0.00028 0.00000 -0.00965 -0.00954 -0.09080 D85 -3.13449 -0.00023 0.00000 0.01805 0.01868 -3.11581 D86 -0.43207 -0.00006 0.00000 0.00454 0.00479 -0.42728 D87 1.71113 0.00002 0.00000 0.00186 0.00198 1.71311 D88 -2.58247 0.00012 0.00000 0.00430 0.00439 -2.57809 D89 2.71740 -0.00033 0.00000 -0.00606 -0.00578 2.71162 D90 -1.42259 -0.00025 0.00000 -0.00874 -0.00859 -1.43118 D91 0.56700 -0.00014 0.00000 -0.00630 -0.00619 0.56081 D92 0.07435 -0.00024 0.00000 0.00230 0.00240 0.07675 D93 2.09943 0.00026 0.00000 0.01399 0.01414 2.11357 D94 -1.95989 -0.00045 0.00000 0.01567 0.01630 -1.94359 D95 0.00222 0.00044 0.00000 0.00520 0.00516 0.00738 D96 -2.02180 -0.00020 0.00000 -0.00480 -0.00513 -2.02693 D97 2.05020 0.00014 0.00000 -0.01581 -0.01618 2.03402 D98 1.23979 0.00082 0.00000 0.02919 0.02935 1.26913 D99 1.38989 0.00134 0.00000 0.00663 0.00588 1.39578 D100 -0.77047 -0.00086 0.00000 0.02668 0.02658 -0.74388 D101 -0.62036 -0.00034 0.00000 0.00412 0.00312 -0.61724 D102 -2.89980 -0.00018 0.00000 0.02184 0.02213 -2.87767 D103 -2.74969 0.00033 0.00000 -0.00071 -0.00133 -2.75102 Item Value Threshold Converged? Maximum Force 0.006684 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.232042 0.001800 NO RMS Displacement 0.042199 0.001200 NO Predicted change in Energy=-1.290194D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546979 0.063394 1.258074 2 6 0 0.800477 -0.817154 0.063434 3 6 0 2.523900 1.443224 0.525088 4 6 0 1.161727 1.480018 1.158083 5 1 0 -0.562932 0.133794 1.391552 6 1 0 0.935547 -0.457489 2.158305 7 1 0 0.496939 2.159114 0.570994 8 1 0 1.214100 1.940824 2.164232 9 6 0 -1.019818 -0.779143 -1.084589 10 6 0 -1.649347 0.431839 -0.762305 11 1 0 3.243543 2.169141 0.894004 12 1 0 0.608428 -1.876452 0.219350 13 6 0 2.838655 0.555353 -0.417128 14 6 0 1.875512 -0.475310 -0.914365 15 1 0 1.428640 -0.095739 -1.861529 16 1 0 2.424906 -1.398021 -1.200642 17 1 0 3.822561 0.528544 -0.879327 18 8 0 -1.712170 -1.822950 -0.444668 19 8 0 -2.614604 0.232287 0.209056 20 6 0 -2.684796 -1.211100 0.432700 21 1 0 -1.476264 1.452306 -1.006797 22 1 0 -0.509563 -1.112794 -1.966410 23 1 0 -3.681735 -1.560258 0.136670 24 1 0 -2.381839 -1.401214 1.461930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505586 0.000000 3 C 2.519804 2.879690 0.000000 4 C 1.547495 2.570167 1.502514 0.000000 5 H 1.120123 2.127694 3.463220 2.200291 0.000000 6 H 1.110280 2.129809 2.966980 2.192154 1.784088 7 H 2.206044 3.034456 2.150157 1.117044 2.428696 8 H 2.188817 3.491543 2.156379 1.107890 2.649573 9 C 2.941562 2.152412 4.481954 3.859084 2.678334 10 C 3.006913 2.871143 4.482886 3.562121 2.430684 11 H 3.440665 3.946691 1.086711 2.208752 4.345048 12 H 2.201301 1.087798 3.844835 3.528917 2.605232 13 C 2.880990 2.503774 1.332350 2.479593 3.875543 14 C 2.602824 1.492866 2.484593 2.937318 3.410905 15 H 3.245700 2.149537 3.043672 3.416476 3.821201 16 H 3.421641 2.138707 3.325751 3.929671 4.241828 17 H 3.938818 3.439868 2.120269 3.483730 4.954318 18 O 3.400202 2.753759 5.436230 4.662370 2.919126 19 O 3.335351 3.575655 5.288711 4.088785 2.370095 20 C 3.570706 3.526850 5.846749 4.750162 2.688948 21 H 3.339495 3.388125 4.283464 3.412692 2.885260 22 H 3.591238 2.433901 4.684302 4.390711 3.582281 23 H 4.666456 4.543984 6.905192 5.809104 3.764502 24 H 3.280946 3.524777 5.747588 4.577192 2.381097 6 7 8 9 10 6 H 0.000000 7 H 3.091690 0.000000 8 H 2.414442 1.760789 0.000000 9 C 3.800432 3.697954 4.789932 0.000000 10 C 4.000319 3.060672 4.363598 1.402373 0.000000 11 H 3.718129 2.765551 2.405046 5.548284 5.449950 12 H 2.424873 4.052392 4.326777 2.357017 3.374819 13 C 3.358649 3.005340 3.349944 4.136931 4.502951 14 C 3.213278 3.323695 3.968996 2.916201 3.642893 15 H 4.066088 3.445228 4.516676 2.658124 3.310685 16 H 3.792798 4.416896 4.892475 3.501799 4.487768 17 H 4.305150 3.977682 4.249924 5.020041 5.474013 18 O 3.956054 4.665679 5.434649 1.406550 2.277918 19 O 4.108398 3.677684 4.626098 2.289072 1.383866 20 C 4.080751 4.636907 5.304170 2.293666 2.280228 21 H 4.413844 2.623458 4.187139 2.278982 1.063526 22 H 4.419394 4.261086 5.418284 1.072050 2.266024 23 H 5.159691 5.611032 6.351203 3.031075 2.984494 24 H 3.518609 4.664447 4.959155 2.954122 2.973861 11 12 13 14 15 11 H 0.000000 12 H 4.875019 0.000000 13 C 2.118328 3.360460 0.000000 14 C 3.483508 2.203182 1.495712 0.000000 15 H 4.002063 2.858976 2.120933 1.113951 0.000000 16 H 4.216913 2.354754 2.144937 1.111388 1.767839 17 H 2.484254 4.161941 1.087390 2.190879 2.661824 18 O 6.502916 2.414323 5.134889 3.861115 3.854275 19 O 6.207934 3.851600 5.498592 4.682297 4.554420 20 C 6.839885 3.366531 5.860979 4.811691 4.840234 21 H 5.138431 4.114609 4.446432 3.867641 3.400805 22 H 5.747945 2.571113 4.048895 2.683611 2.191354 23 H 7.901990 4.302594 6.877353 5.758887 5.679221 24 H 6.686920 3.272851 5.883245 4.962773 5.222011 16 17 18 19 20 16 H 0.000000 17 H 2.401737 0.000000 18 O 4.226991 6.029237 0.000000 19 O 5.481041 6.535246 2.337892 0.000000 20 C 5.367662 6.862468 1.445730 1.462296 0.000000 21 H 4.835397 5.380253 3.331507 2.064598 3.259821 22 H 3.046122 4.758470 2.065498 3.312566 3.239912 23 H 6.253462 7.855559 2.070301 2.087397 1.097011 24 H 5.494916 6.906521 2.064324 2.071762 1.089606 21 22 23 24 21 H 0.000000 22 H 2.904325 0.000000 23 H 3.904761 3.832211 0.000000 24 H 3.880368 3.916902 1.863153 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675268 0.758712 0.927413 2 6 0 0.550142 -0.712800 0.634524 3 6 0 2.947259 0.671774 -0.158825 4 6 0 1.715144 1.504167 0.056955 5 1 0 -0.338947 1.213944 0.790277 6 1 0 0.925238 0.875618 2.002852 7 1 0 1.276417 1.782558 -0.931885 8 1 0 1.978461 2.471467 0.528566 9 6 0 -1.223108 -0.918344 -0.568061 10 6 0 -1.397187 0.318220 -1.206228 11 1 0 3.887259 1.213734 -0.218994 12 1 0 0.029715 -1.293695 1.392826 13 6 0 2.893012 -0.656563 -0.246774 14 6 0 1.615251 -1.425414 -0.131226 15 1 0 1.260883 -1.654937 -1.162066 16 1 0 1.811064 -2.414372 0.336538 17 1 0 3.782593 -1.261242 -0.406229 18 8 0 -2.179894 -1.026875 0.457202 19 8 0 -2.312374 1.094299 -0.516867 20 6 0 -2.840406 0.255192 0.558024 21 1 0 -0.912893 0.819287 -2.009644 22 1 0 -0.906788 -1.876740 -0.929596 23 1 0 -3.912978 0.103323 0.384942 24 1 0 -2.554115 0.712001 1.504916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3081614 0.7113069 0.6334455 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 374.2689418733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000655 -0.000740 0.003693 Ang= 0.44 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0281 S= 0.6305 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.374243697863E-01 A.U. after 22 cycles NFock= 21 Conv=0.75D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0515 S= 0.6408 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0515, after 0.7543 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002143068 0.000426241 -0.007672500 2 6 -0.005329067 0.002671870 0.005657409 3 6 -0.003404087 0.003109006 0.005584960 4 6 -0.001669961 -0.003842149 -0.000406062 5 1 0.005799821 0.002689690 0.004309288 6 1 0.000495827 0.002122918 -0.000045286 7 1 0.002211014 -0.004417962 0.000539357 8 1 -0.000230171 -0.001522136 -0.000070487 9 6 0.002599452 0.006327834 0.000953583 10 6 0.003676618 -0.003034993 -0.003397409 11 1 -0.000768309 0.001374497 -0.000250696 12 1 -0.000150179 0.000326135 0.000301322 13 6 0.004482170 -0.001131001 -0.002176131 14 6 -0.001494422 -0.001115482 -0.003446790 15 1 -0.000299007 0.000008759 -0.000518999 16 1 0.000445932 -0.000204410 -0.000437664 17 1 0.000648556 0.000077482 -0.000311563 18 8 0.000415745 -0.002459920 -0.001965870 19 8 -0.000294422 -0.001103441 -0.001285464 20 6 -0.003533332 0.000018094 0.000431558 21 1 -0.000074680 0.000050715 -0.000171401 22 1 -0.000481932 0.000296553 -0.000500761 23 1 -0.000495457 0.000198080 0.000115189 24 1 -0.000407041 -0.000866382 0.004764414 ------------------------------------------------------------------- Cartesian Forces: Max 0.007672500 RMS 0.002555968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004841594 RMS 0.001200905 Search for a saddle point. Step number 29 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05728 -0.00399 0.00119 0.00290 0.00364 Eigenvalues --- 0.00589 0.00795 0.00972 0.01121 0.01367 Eigenvalues --- 0.01398 0.01592 0.01692 0.01791 0.01866 Eigenvalues --- 0.02107 0.02231 0.02466 0.02665 0.02853 Eigenvalues --- 0.03007 0.03152 0.03245 0.03455 0.03587 Eigenvalues --- 0.03732 0.04135 0.04201 0.04447 0.04597 Eigenvalues --- 0.05052 0.05190 0.05654 0.06238 0.06286 Eigenvalues --- 0.06877 0.07360 0.08063 0.10090 0.10333 Eigenvalues --- 0.10975 0.13929 0.17496 0.17740 0.21332 Eigenvalues --- 0.21423 0.22537 0.22613 0.24787 0.25052 Eigenvalues --- 0.25412 0.25802 0.26040 0.26262 0.26370 Eigenvalues --- 0.27232 0.27352 0.27971 0.29871 0.30214 Eigenvalues --- 0.31807 0.32327 0.32949 0.38053 0.44252 Eigenvalues --- 0.55912 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.81716 0.18949 0.12760 -0.11985 0.10938 D77 D6 A33 A27 R14 1 0.10107 -0.09622 0.09266 -0.09069 0.08584 RFO step: Lambda0=4.434103600D-05 Lambda=-4.33343646D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.02862092 RMS(Int)= 0.00100317 Iteration 2 RMS(Cart)= 0.00091301 RMS(Int)= 0.00046293 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00046293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84514 -0.00255 0.00000 -0.01504 -0.01551 2.82964 R2 2.92434 -0.00388 0.00000 -0.03160 -0.03149 2.89286 R3 2.11673 -0.00279 0.00000 -0.01614 -0.01507 2.10165 R4 2.09813 -0.00086 0.00000 -0.00025 -0.00025 2.09787 R5 4.06747 -0.00179 0.00000 0.01166 0.01137 4.07884 R6 2.05564 -0.00025 0.00000 0.00074 0.00074 2.05638 R7 2.82111 0.00299 0.00000 0.00841 0.00834 2.82945 R8 2.83934 -0.00225 0.00000 -0.00588 -0.00564 2.83370 R9 8.47143 -0.00064 0.00000 0.11143 0.11105 8.58247 R10 2.05359 0.00032 0.00000 0.00141 0.00141 2.05500 R11 2.51778 0.00392 0.00000 0.00781 0.00809 2.52587 R12 2.11091 -0.00375 0.00000 -0.01828 -0.01849 2.09241 R13 2.09361 -0.00071 0.00000 0.00045 0.00045 2.09406 R14 4.49962 0.00373 0.00000 0.20063 0.20104 4.70066 R15 8.81453 -0.00167 0.00000 0.14498 0.14450 8.95903 R16 2.65010 -0.00453 0.00000 -0.01527 -0.01556 2.63455 R17 2.65799 0.00346 0.00000 0.00622 0.00628 2.66428 R18 2.02588 0.00009 0.00000 0.00043 0.00043 2.02631 R19 2.61513 0.00160 0.00000 0.01057 0.01083 2.62596 R20 2.00977 0.00008 0.00000 0.00048 0.00048 2.01026 R21 2.82649 0.00253 0.00000 0.01310 0.01335 2.83983 R22 2.05487 0.00072 0.00000 0.00003 0.00003 2.05490 R23 2.10506 0.00056 0.00000 0.00012 0.00012 2.10518 R24 2.10022 0.00050 0.00000 -0.00018 -0.00018 2.10004 R25 2.73203 0.00255 0.00000 0.00600 0.00612 2.73816 R26 2.76334 -0.00086 0.00000 -0.00102 -0.00043 2.76291 R27 2.07305 0.00036 0.00000 0.00077 0.00077 2.07382 R28 2.05906 0.00484 0.00000 0.02201 0.02295 2.08201 A1 2.00120 0.00035 0.00000 0.00381 0.00350 2.00469 A2 1.87355 0.00078 0.00000 0.02090 0.01987 1.89342 A3 1.88604 0.00096 0.00000 0.00938 0.00926 1.89531 A4 1.92175 -0.00008 0.00000 -0.02368 -0.02307 1.89869 A5 1.92073 -0.00145 0.00000 -0.00768 -0.00757 1.91315 A6 1.85423 -0.00057 0.00000 -0.00212 -0.00172 1.85250 A7 1.84470 0.00155 0.00000 0.00414 0.00370 1.84840 A8 2.01095 -0.00002 0.00000 -0.00333 -0.00318 2.00776 A9 2.10254 0.00051 0.00000 0.00683 0.00649 2.10903 A10 1.51511 -0.00005 0.00000 -0.00010 -0.00050 1.51461 A11 1.82928 -0.00171 0.00000 -0.00785 -0.00706 1.82222 A12 2.03085 -0.00043 0.00000 -0.00208 -0.00184 2.02901 A13 0.77064 0.00002 0.00000 0.00377 0.00296 0.77360 A14 2.02750 -0.00004 0.00000 -0.00226 -0.00171 2.02579 A15 2.12754 -0.00008 0.00000 -0.00381 -0.00423 2.12330 A16 2.61531 -0.00059 0.00000 0.00419 0.00428 2.61959 A17 1.43689 0.00005 0.00000 -0.01219 -0.01190 1.42498 A18 2.12796 0.00013 0.00000 0.00627 0.00609 2.13405 A19 1.94438 0.00197 0.00000 0.01891 0.01916 1.96354 A20 1.93271 -0.00055 0.00000 -0.01154 -0.01173 1.92098 A21 1.91862 -0.00081 0.00000 -0.00926 -0.00896 1.90966 A22 1.91029 -0.00088 0.00000 -0.00569 -0.00580 1.90449 A23 1.92829 -0.00096 0.00000 -0.01397 -0.01383 1.91446 A24 1.82614 0.00114 0.00000 0.02115 0.02094 1.84709 A25 2.37450 -0.00068 0.00000 -0.06199 -0.06254 2.31197 A26 1.37237 -0.00002 0.00000 -0.00505 -0.00612 1.36625 A27 1.84659 0.00015 0.00000 0.00423 0.00422 1.85081 A28 1.73201 -0.00108 0.00000 0.00028 -0.00013 1.73188 A29 1.60151 0.00062 0.00000 -0.00074 -0.00058 1.60093 A30 1.89157 0.00040 0.00000 0.00046 0.00054 1.89211 A31 2.30696 -0.00015 0.00000 -0.00159 -0.00163 2.30532 A32 1.95795 -0.00023 0.00000 -0.00104 -0.00098 1.95697 A33 1.41306 0.00008 0.00000 -0.01463 -0.01467 1.39840 A34 2.07178 -0.00071 0.00000 0.00604 0.00534 2.07712 A35 1.26405 0.00057 0.00000 0.00710 0.00765 1.27170 A36 1.92827 -0.00035 0.00000 -0.00332 -0.00334 1.92493 A37 2.34995 0.00090 0.00000 0.01373 0.01358 2.36353 A38 1.99680 -0.00060 0.00000 -0.01230 -0.01229 1.98452 A39 2.14382 -0.00201 0.00000 -0.00814 -0.00811 2.13571 A40 2.13032 0.00093 0.00000 0.00600 0.00598 2.13629 A41 2.00905 0.00108 0.00000 0.00215 0.00212 2.01117 A42 1.98641 -0.00071 0.00000 -0.00834 -0.00841 1.97800 A43 1.92416 -0.00018 0.00000 -0.00219 -0.00238 1.92178 A44 1.91195 0.00078 0.00000 0.00751 0.00773 1.91968 A45 1.88198 0.00089 0.00000 0.00355 0.00351 1.88549 A46 1.91709 -0.00052 0.00000 0.00021 0.00029 1.91738 A47 1.83608 -0.00023 0.00000 -0.00021 -0.00022 1.83586 A48 1.86835 0.00007 0.00000 0.00781 0.00795 1.87631 A49 1.85789 0.00228 0.00000 0.01015 0.01015 1.86804 A50 1.86777 -0.00245 0.00000 -0.01381 -0.01408 1.85370 A51 1.88907 0.00051 0.00000 -0.00368 -0.00367 1.88539 A52 1.88846 0.00079 0.00000 0.02358 0.02351 1.91197 A53 1.89285 0.00009 0.00000 -0.00268 -0.00279 1.89007 A54 1.87899 0.00073 0.00000 0.01285 0.01308 1.89208 A55 2.03985 0.00005 0.00000 -0.01662 -0.01653 2.02333 A56 0.24897 -0.00084 0.00000 -0.03831 -0.03777 0.21119 A57 1.64285 -0.00043 0.00000 -0.04229 -0.04212 1.60074 A58 1.42831 0.00039 0.00000 -0.00575 -0.00642 1.42190 D1 -1.76922 0.00018 0.00000 -0.04977 -0.05062 -1.81985 D2 2.87470 -0.00051 0.00000 -0.05065 -0.05086 2.82384 D3 0.29463 -0.00049 0.00000 -0.05242 -0.05279 0.24184 D4 0.37169 0.00090 0.00000 -0.06210 -0.06315 0.30854 D5 -1.26758 0.00020 0.00000 -0.06298 -0.06338 -1.33096 D6 2.43554 0.00022 0.00000 -0.06475 -0.06531 2.37023 D7 2.36497 0.00109 0.00000 -0.04957 -0.05029 2.31468 D8 0.72570 0.00040 0.00000 -0.05045 -0.05052 0.67518 D9 -1.85436 0.00042 0.00000 -0.05222 -0.05246 -1.90682 D10 -0.68822 -0.00041 0.00000 0.02987 0.03020 -0.65802 D11 1.44220 -0.00057 0.00000 0.02761 0.02770 1.46990 D12 -2.83173 0.00003 0.00000 0.04120 0.04112 -2.79061 D13 -2.80288 -0.00162 0.00000 0.01780 0.01934 -2.78354 D14 -0.67247 -0.00177 0.00000 0.01555 0.01684 -0.65563 D15 1.33679 -0.00118 0.00000 0.02914 0.03026 1.36705 D16 1.44204 -0.00001 0.00000 0.03901 0.03903 1.48107 D17 -2.71073 -0.00017 0.00000 0.03676 0.03653 -2.67420 D18 -0.70148 0.00043 0.00000 0.05035 0.04995 -0.65153 D19 0.84519 0.00036 0.00000 0.06266 0.06151 0.90670 D20 3.03453 0.00127 0.00000 0.06620 0.06408 3.09861 D21 -1.16932 -0.00084 0.00000 0.04307 0.04212 -1.12721 D22 0.44374 -0.00049 0.00000 0.00317 0.00308 0.44682 D23 -1.51471 -0.00057 0.00000 0.00134 0.00132 -1.51339 D24 2.79956 -0.00034 0.00000 0.00250 0.00243 2.80200 D25 2.45637 -0.00041 0.00000 -0.00002 -0.00011 2.45626 D26 0.49792 -0.00049 0.00000 -0.00186 -0.00188 0.49604 D27 -1.47099 -0.00026 0.00000 -0.00069 -0.00076 -1.47176 D28 -1.79459 -0.00099 0.00000 -0.00275 -0.00263 -1.79721 D29 2.53015 -0.00107 0.00000 -0.00459 -0.00439 2.52576 D30 0.56123 -0.00084 0.00000 -0.00342 -0.00327 0.55796 D31 0.25480 0.00050 0.00000 0.04331 0.04326 0.29806 D32 -1.86226 -0.00003 0.00000 0.04616 0.04630 -1.81597 D33 2.40841 -0.00009 0.00000 0.04334 0.04347 2.45187 D34 2.32641 0.00146 0.00000 0.04662 0.04639 2.37281 D35 0.20935 0.00094 0.00000 0.04948 0.04944 0.25878 D36 -1.80317 0.00087 0.00000 0.04666 0.04660 -1.75657 D37 -2.31917 0.00039 0.00000 0.04185 0.04167 -2.27750 D38 1.84695 -0.00013 0.00000 0.04471 0.04471 1.89166 D39 -0.16557 -0.00020 0.00000 0.04189 0.04188 -0.12369 D40 1.09693 0.00058 0.00000 -0.02628 -0.02684 1.07009 D41 -1.04639 0.00057 0.00000 -0.02043 -0.02076 -1.06715 D42 -3.04829 0.00024 0.00000 -0.03484 -0.03492 -3.08322 D43 -2.54593 -0.00038 0.00000 -0.01970 -0.02011 -2.56604 D44 1.59393 -0.00039 0.00000 -0.01384 -0.01402 1.57990 D45 -0.40797 -0.00072 0.00000 -0.02825 -0.02819 -0.43616 D46 0.57493 0.00008 0.00000 -0.00875 -0.00901 0.56593 D47 -1.56839 0.00007 0.00000 -0.00290 -0.00292 -1.57131 D48 2.71289 -0.00026 0.00000 -0.01731 -0.01709 2.69580 D49 -2.21334 0.00191 0.00000 0.00666 0.00610 -2.20723 D50 -0.32013 0.00155 0.00000 -0.00470 -0.00538 -0.32552 D51 1.57720 0.00123 0.00000 -0.01641 -0.01666 1.56054 D52 3.03733 0.00065 0.00000 0.01285 0.01299 3.05032 D53 -1.35266 0.00029 0.00000 0.00149 0.00151 -1.35115 D54 0.54467 -0.00003 0.00000 -0.01022 -0.00977 0.53490 D55 0.48693 0.00148 0.00000 0.01916 0.01881 0.50574 D56 2.38013 0.00112 0.00000 0.00779 0.00733 2.38746 D57 -2.00572 0.00080 0.00000 -0.00391 -0.00395 -2.00967 D58 -0.00653 0.00045 0.00000 0.00621 0.00617 -0.00036 D59 3.13794 0.00023 0.00000 -0.00053 -0.00062 3.13733 D60 -0.36460 0.00012 0.00000 0.01554 0.01610 -0.34850 D61 2.77987 -0.00010 0.00000 0.00880 0.00931 2.78918 D62 3.11315 0.00094 0.00000 0.01768 0.01786 3.13101 D63 -0.02557 0.00072 0.00000 0.01093 0.01107 -0.01449 D64 0.25826 0.00081 0.00000 0.00021 0.00072 0.25898 D65 2.40851 0.00232 0.00000 0.01244 0.01307 2.42157 D66 -1.80808 0.00139 0.00000 0.00484 0.00538 -1.80270 D67 -2.28025 0.00064 0.00000 -0.04752 -0.04724 -2.32750 D68 -1.74808 0.00136 0.00000 -0.02153 -0.02024 -1.76832 D69 0.16690 -0.00019 0.00000 0.01395 0.01197 0.17887 D70 -2.43803 0.00053 0.00000 0.04253 0.04122 -2.39681 D71 0.34677 0.00029 0.00000 -0.01112 -0.01124 0.33553 D72 -1.70172 0.00102 0.00000 -0.01258 -0.01205 -1.71377 D73 1.29046 0.00053 0.00000 -0.03128 -0.03116 1.25930 D74 2.19077 -0.00071 0.00000 -0.00883 -0.00938 2.18139 D75 0.14228 0.00003 0.00000 -0.01028 -0.01020 0.13209 D76 3.13446 -0.00046 0.00000 -0.02898 -0.02931 3.10515 D77 -1.52818 -0.00069 0.00000 -0.01350 -0.01382 -1.54200 D78 2.70652 0.00005 0.00000 -0.01496 -0.01463 2.69189 D79 -0.58449 -0.00045 0.00000 -0.03366 -0.03374 -0.61823 D80 1.79052 -0.00083 0.00000 0.01008 0.00982 1.80034 D81 -0.13225 -0.00066 0.00000 0.00520 0.00510 -0.12715 D82 -2.82180 -0.00065 0.00000 0.00917 0.00893 -2.81287 D83 -1.67495 0.00070 0.00000 0.02623 0.02666 -1.64829 D84 -0.09080 0.00034 0.00000 0.00912 0.00919 -0.08161 D85 -3.11581 0.00058 0.00000 0.02142 0.02155 -3.09426 D86 -0.42728 0.00019 0.00000 -0.01549 -0.01511 -0.44239 D87 1.71311 0.00014 0.00000 -0.02125 -0.02117 1.69194 D88 -2.57809 0.00008 0.00000 -0.01948 -0.01938 -2.59747 D89 2.71162 0.00040 0.00000 -0.00917 -0.00877 2.70285 D90 -1.43118 0.00035 0.00000 -0.01493 -0.01483 -1.44600 D91 0.56081 0.00029 0.00000 -0.01316 -0.01304 0.54777 D92 0.07675 0.00071 0.00000 -0.00046 -0.00033 0.07642 D93 2.11357 -0.00021 0.00000 -0.01268 -0.01261 2.10096 D94 -1.94359 0.00072 0.00000 -0.02010 -0.02000 -1.96359 D95 0.00738 -0.00079 0.00000 -0.00548 -0.00557 0.00181 D96 -2.02693 -0.00015 0.00000 0.00746 0.00736 -2.01957 D97 2.03402 -0.00075 0.00000 0.02132 0.02107 2.05509 D98 1.26913 -0.00110 0.00000 -0.00657 -0.00616 1.26297 D99 1.39578 -0.00137 0.00000 -0.02003 -0.02012 1.37566 D100 -0.74388 0.00099 0.00000 -0.00902 -0.00883 -0.75271 D101 -0.61724 0.00071 0.00000 -0.02248 -0.02279 -0.64002 D102 -2.87767 0.00025 0.00000 -0.00420 -0.00401 -2.88167 D103 -2.75102 -0.00002 0.00000 -0.01766 -0.01796 -2.76899 Item Value Threshold Converged? Maximum Force 0.004842 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.159052 0.001800 NO RMS Displacement 0.028572 0.001200 NO Predicted change in Energy=-1.521318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542815 0.091620 1.247427 2 6 0 0.800956 -0.793990 0.067933 3 6 0 2.553563 1.435095 0.539524 4 6 0 1.192511 1.475447 1.167618 5 1 0 -0.556419 0.217961 1.359630 6 1 0 0.888669 -0.430155 2.164249 7 1 0 0.547000 2.165438 0.590343 8 1 0 1.263593 1.908251 2.185250 9 6 0 -1.024419 -0.792072 -1.083940 10 6 0 -1.667619 0.408074 -0.784647 11 1 0 3.274358 2.158104 0.914066 12 1 0 0.619657 -1.853253 0.238962 13 6 0 2.859254 0.551958 -0.416097 14 6 0 1.868906 -0.456834 -0.925880 15 1 0 1.411337 -0.050817 -1.856907 16 1 0 2.399674 -1.380818 -1.241339 17 1 0 3.840856 0.514512 -0.882477 18 8 0 -1.706191 -1.838014 -0.429005 19 8 0 -2.645661 0.202888 0.180919 20 6 0 -2.700802 -1.235769 0.435615 21 1 0 -1.506289 1.433130 -1.018875 22 1 0 -0.509614 -1.132334 -1.960852 23 1 0 -3.687394 -1.602910 0.125507 24 1 0 -2.429895 -1.413298 1.488684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497381 0.000000 3 C 2.519754 2.874517 0.000000 4 C 1.530833 2.552052 1.499531 0.000000 5 H 1.112146 2.129553 3.438892 2.162613 0.000000 6 H 1.110147 2.129463 2.981738 2.171845 1.776442 7 H 2.175431 3.015895 2.135950 1.107258 2.366855 8 H 2.167760 3.463983 2.143902 1.108128 2.617475 9 C 2.944895 2.158428 4.516400 3.889207 2.685186 10 C 3.019186 2.875015 4.541649 3.623667 2.422567 11 H 3.441338 3.943161 1.087460 2.205537 4.317121 12 H 2.192131 1.088190 3.826691 3.502971 2.632295 13 C 2.888791 2.506482 1.336633 2.477703 3.864140 14 C 2.604339 1.497282 2.489088 2.928131 3.400162 15 H 3.226687 2.151715 3.042284 3.394866 3.780266 16 H 3.436561 2.148129 3.335344 3.926648 4.249661 17 H 3.948721 3.443319 2.127600 3.484252 4.944796 18 O 3.404694 2.760928 5.458644 4.683023 2.957739 19 O 3.363956 3.589666 5.355265 4.162277 2.398858 20 C 3.597507 3.548615 5.895139 4.800459 2.750548 21 H 3.336856 3.385942 4.348679 3.473624 2.834815 22 H 3.591480 2.438861 4.714512 4.414191 3.584842 23 H 4.693059 4.561025 6.953447 5.863083 3.826439 24 H 3.340657 3.583361 5.817998 4.644325 2.487483 6 7 8 9 10 6 H 0.000000 7 H 3.054672 0.000000 8 H 2.368365 1.767308 0.000000 9 C 3.787034 3.744255 4.818127 0.000000 10 C 3.991644 3.143798 4.434278 1.394142 0.000000 11 H 3.735445 2.746513 2.391968 5.583462 5.511022 12 H 2.409213 4.034678 4.283878 2.362025 3.375352 13 C 3.392040 2.993787 3.339562 4.163574 4.544129 14 C 3.241986 3.304948 3.954638 2.916967 3.643490 15 H 4.072686 3.412902 4.494309 2.660798 3.292460 16 H 3.845117 4.400386 4.883664 3.477903 4.466718 17 H 4.346302 3.967902 4.242139 5.041691 5.510371 18 O 3.929420 4.705696 5.448711 1.409875 2.274396 19 O 4.101930 3.769923 4.712523 2.284346 1.389599 20 C 4.064664 4.705355 5.353739 2.305683 2.293191 21 H 4.397720 2.709586 4.261972 2.277708 1.063782 22 H 4.411884 4.301202 5.438712 1.072277 2.257718 23 H 5.145112 5.687408 6.409607 3.035070 2.991977 24 H 3.526447 4.740914 5.015949 2.996611 3.011061 11 12 13 14 15 11 H 0.000000 12 H 4.857385 0.000000 13 C 2.126346 3.351110 0.000000 14 C 3.492649 2.206233 1.502774 0.000000 15 H 4.003557 2.875448 2.129726 1.114015 0.000000 16 H 4.234951 2.362826 2.151247 1.111294 1.767664 17 H 2.499976 4.152115 1.087407 2.198632 2.677997 18 O 6.525233 2.419914 5.153195 3.864694 3.866776 19 O 6.277499 3.859195 5.548186 4.694843 4.547124 20 C 6.888383 3.383106 5.902169 4.831422 4.854838 21 H 5.207344 4.111218 4.494193 3.869439 3.378896 22 H 5.780189 2.575686 4.070919 2.680452 2.206929 23 H 7.951920 4.315811 6.913421 5.769867 5.686476 24 H 6.754524 3.324926 5.955293 5.022412 5.272987 16 17 18 19 20 16 H 0.000000 17 H 2.407916 0.000000 18 O 4.210350 6.042329 0.000000 19 O 5.475979 6.580488 2.328066 0.000000 20 C 5.371040 6.898850 1.448971 1.462068 0.000000 21 H 4.819164 5.427193 3.329909 2.061837 3.265797 22 H 3.007224 4.775100 2.067931 3.306464 3.248855 23 H 6.242594 7.885052 2.070729 2.085470 1.097416 24 H 5.547866 6.975755 2.093241 2.090181 1.101753 21 22 23 24 21 H 0.000000 22 H 2.909002 0.000000 23 H 3.909523 3.830486 0.000000 24 H 3.904235 3.957994 1.864271 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684900 0.788426 0.886554 2 6 0 0.557590 -0.681820 0.632948 3 6 0 2.977684 0.657037 -0.150286 4 6 0 1.750816 1.496508 0.046380 5 1 0 -0.300286 1.266396 0.692076 6 1 0 0.896123 0.944579 1.965177 7 1 0 1.335381 1.769010 -0.943153 8 1 0 2.027076 2.453404 0.532158 9 6 0 -1.233716 -0.925738 -0.546263 10 6 0 -1.421003 0.282100 -1.216846 11 1 0 3.920276 1.195684 -0.213123 12 1 0 0.046135 -1.241227 1.413740 13 6 0 2.910372 -0.675442 -0.231245 14 6 0 1.610475 -1.422852 -0.131354 15 1 0 1.254759 -1.635695 -1.165372 16 1 0 1.782660 -2.419877 0.328286 17 1 0 3.791564 -1.295554 -0.377592 18 8 0 -2.180501 -1.008298 0.495145 19 8 0 -2.347267 1.068813 -0.542974 20 6 0 -2.860643 0.269044 0.568088 21 1 0 -0.943776 0.781534 -2.025828 22 1 0 -0.918839 -1.893676 -0.883496 23 1 0 -3.930983 0.093888 0.400713 24 1 0 -2.596808 0.773838 1.511187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3269549 0.7005683 0.6261180 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 373.6894931276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009514 -0.000706 0.000917 Ang= 1.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0515 S= 0.6408 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.379061268963E-01 A.U. after 22 cycles NFock= 21 Conv=0.73D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0431 S= 0.6372 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0431, after 0.7542 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002071304 -0.003661627 -0.003882941 2 6 -0.001742411 -0.001462826 0.001209646 3 6 0.000612402 -0.001183874 -0.000524030 4 6 0.004058351 0.003046371 0.001934923 5 1 0.000271269 0.000069686 0.004089112 6 1 0.000460615 0.000098453 0.000306509 7 1 -0.000610177 0.000649060 -0.001354449 8 1 -0.000979729 0.000518258 0.000420532 9 6 0.001222028 0.001184060 0.000120346 10 6 -0.000868289 -0.000414293 0.001346186 11 1 -0.000565907 0.000309355 -0.000567468 12 1 -0.000278320 0.000192937 -0.000402435 13 6 0.000420224 -0.000052448 -0.000243529 14 6 -0.000456352 0.001422704 -0.000026849 15 1 0.000190966 0.000302101 0.000081743 16 1 -0.000097541 0.000163739 0.000215787 17 1 -0.000073299 0.000108009 0.000156804 18 8 0.000693930 -0.002774594 0.000224510 19 8 0.000570751 -0.000059538 -0.000081387 20 6 -0.000678015 0.000968593 0.000273343 21 1 -0.000030118 -0.000055188 -0.000780295 22 1 0.000030486 -0.000280531 -0.000012218 23 1 -0.000365579 0.000108429 0.000037257 24 1 0.000286018 0.000803162 -0.002541096 ------------------------------------------------------------------- Cartesian Forces: Max 0.004089112 RMS 0.001288644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003312614 RMS 0.000472249 Search for a saddle point. Step number 30 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05717 -0.00211 0.00114 0.00245 0.00391 Eigenvalues --- 0.00588 0.00793 0.00964 0.01119 0.01365 Eigenvalues --- 0.01394 0.01581 0.01675 0.01803 0.01864 Eigenvalues --- 0.02108 0.02215 0.02500 0.02677 0.02853 Eigenvalues --- 0.03034 0.03141 0.03245 0.03464 0.03605 Eigenvalues --- 0.03789 0.04123 0.04212 0.04431 0.04608 Eigenvalues --- 0.05087 0.05207 0.05631 0.06197 0.06296 Eigenvalues --- 0.06884 0.07344 0.08040 0.10096 0.10321 Eigenvalues --- 0.10879 0.13984 0.17409 0.18468 0.21317 Eigenvalues --- 0.21394 0.22507 0.22644 0.24790 0.25037 Eigenvalues --- 0.25399 0.25798 0.26036 0.26283 0.26361 Eigenvalues --- 0.27277 0.27452 0.28015 0.29840 0.30188 Eigenvalues --- 0.31766 0.32253 0.32887 0.38017 0.44217 Eigenvalues --- 0.55890 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.81694 0.19154 0.12745 -0.11952 0.10979 D77 D6 A33 A27 D74 1 0.10180 -0.09585 0.09398 -0.09103 -0.08443 RFO step: Lambda0=1.351115156D-05 Lambda=-2.11652626D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.03643747 RMS(Int)= 0.00218537 Iteration 2 RMS(Cart)= 0.00193943 RMS(Int)= 0.00112823 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00112821 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00112821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82964 -0.00104 0.00000 -0.00255 -0.00239 2.82725 R2 2.89286 0.00331 0.00000 -0.00348 -0.00257 2.89029 R3 2.10165 -0.00050 0.00000 -0.00782 -0.00476 2.09689 R4 2.09787 0.00035 0.00000 0.00083 0.00083 2.09871 R5 4.07884 -0.00125 0.00000 0.00397 0.00288 4.08172 R6 2.05638 -0.00020 0.00000 -0.00080 -0.00080 2.05558 R7 2.82945 0.00050 0.00000 0.00192 0.00199 2.83145 R8 2.83370 -0.00015 0.00000 -0.00076 -0.00041 2.83329 R9 8.58247 0.00068 0.00000 -0.12982 -0.13034 8.45213 R10 2.05500 -0.00036 0.00000 -0.00073 -0.00073 2.05427 R11 2.52587 -0.00054 0.00000 0.00044 0.00032 2.52619 R12 2.09241 0.00131 0.00000 0.00144 0.00125 2.09367 R13 2.09406 0.00053 0.00000 -0.00124 -0.00124 2.09282 R14 4.70066 -0.00067 0.00000 -0.11679 -0.11554 4.58512 R15 8.95903 0.00055 0.00000 -0.20409 -0.20545 8.75358 R16 2.63455 0.00023 0.00000 -0.00026 -0.00082 2.63372 R17 2.66428 0.00105 0.00000 0.00240 0.00261 2.66688 R18 2.02631 0.00011 0.00000 -0.00006 -0.00006 2.02625 R19 2.62596 -0.00081 0.00000 -0.00071 -0.00026 2.62571 R20 2.01026 0.00011 0.00000 -0.00030 -0.00030 2.00996 R21 2.83983 -0.00012 0.00000 0.00071 0.00070 2.84053 R22 2.05490 -0.00014 0.00000 -0.00021 -0.00021 2.05470 R23 2.10518 -0.00004 0.00000 -0.00065 -0.00065 2.10453 R24 2.10004 -0.00024 0.00000 0.00045 0.00045 2.10049 R25 2.73816 0.00116 0.00000 0.00448 0.00394 2.74210 R26 2.76291 -0.00056 0.00000 -0.00264 -0.00160 2.76131 R27 2.07382 0.00028 0.00000 0.00000 0.00000 2.07381 R28 2.08201 -0.00102 0.00000 -0.00056 0.00109 2.08310 A1 2.00469 0.00004 0.00000 -0.00716 -0.00847 1.99622 A2 1.89342 0.00018 0.00000 0.01155 0.00959 1.90300 A3 1.89531 -0.00004 0.00000 0.00087 0.00041 1.89571 A4 1.89869 -0.00037 0.00000 -0.00098 0.00085 1.89954 A5 1.91315 0.00007 0.00000 -0.00171 -0.00098 1.91217 A6 1.85250 0.00013 0.00000 -0.00212 -0.00078 1.85172 A7 1.84840 0.00063 0.00000 0.00128 0.00055 1.84895 A8 2.00776 0.00023 0.00000 0.00151 0.00189 2.00966 A9 2.10903 -0.00063 0.00000 -0.00255 -0.00290 2.10613 A10 1.51461 -0.00030 0.00000 0.00173 0.00073 1.51534 A11 1.82222 -0.00025 0.00000 -0.00219 -0.00070 1.82152 A12 2.02901 0.00042 0.00000 0.00103 0.00110 2.03011 A13 0.77360 0.00050 0.00000 -0.00824 -0.00901 0.76459 A14 2.02579 -0.00043 0.00000 0.00110 0.00183 2.02762 A15 2.12330 0.00023 0.00000 -0.00420 -0.00466 2.11864 A16 2.61959 -0.00005 0.00000 -0.02319 -0.02303 2.59656 A17 1.42498 -0.00030 0.00000 0.01461 0.01505 1.44003 A18 2.13405 0.00021 0.00000 0.00305 0.00278 2.13683 A19 1.96354 -0.00029 0.00000 -0.00682 -0.00630 1.95724 A20 1.92098 -0.00036 0.00000 -0.00196 -0.00221 1.91877 A21 1.90966 0.00014 0.00000 0.00146 0.00190 1.91156 A22 1.90449 0.00001 0.00000 -0.00184 -0.00222 1.90228 A23 1.91446 0.00065 0.00000 0.00522 0.00516 1.91962 A24 1.84709 -0.00013 0.00000 0.00467 0.00430 1.85138 A25 2.31197 0.00002 0.00000 0.08591 0.08131 2.39328 A26 1.36625 0.00041 0.00000 0.04070 0.03793 1.40419 A27 1.85081 0.00005 0.00000 0.00157 0.00126 1.85207 A28 1.73188 -0.00020 0.00000 0.00083 0.00000 1.73188 A29 1.60093 0.00011 0.00000 -0.00489 -0.00444 1.59649 A30 1.89211 0.00030 0.00000 -0.00143 -0.00107 1.89104 A31 2.30532 -0.00011 0.00000 0.00144 0.00157 2.30689 A32 1.95697 -0.00021 0.00000 0.00163 0.00140 1.95837 A33 1.39840 -0.00010 0.00000 0.01976 0.01991 1.41831 A34 2.07712 0.00030 0.00000 -0.00276 -0.00443 2.07269 A35 1.27170 -0.00016 0.00000 -0.00138 -0.00082 1.27088 A36 1.92493 0.00024 0.00000 0.00113 0.00087 1.92580 A37 2.36353 -0.00032 0.00000 0.00262 0.00248 2.36601 A38 1.98452 0.00009 0.00000 -0.00053 -0.00045 1.98406 A39 2.13571 -0.00023 0.00000 0.00012 0.00003 2.13574 A40 2.13629 -0.00004 0.00000 0.00005 0.00009 2.13639 A41 2.01117 0.00027 0.00000 -0.00017 -0.00012 2.01105 A42 1.97800 0.00097 0.00000 0.00199 0.00229 1.98029 A43 1.92178 0.00007 0.00000 0.00024 -0.00008 1.92171 A44 1.91968 -0.00049 0.00000 -0.00130 -0.00115 1.91853 A45 1.88549 -0.00054 0.00000 0.00119 0.00114 1.88663 A46 1.91738 -0.00029 0.00000 -0.00223 -0.00237 1.91500 A47 1.83586 0.00022 0.00000 -0.00001 0.00003 1.83589 A48 1.87631 -0.00127 0.00000 -0.00028 -0.00014 1.87617 A49 1.86804 0.00002 0.00000 0.00145 0.00145 1.86949 A50 1.85370 0.00072 0.00000 -0.00104 -0.00131 1.85239 A51 1.88539 0.00006 0.00000 -0.00024 -0.00002 1.88537 A52 1.91197 -0.00067 0.00000 0.00316 0.00275 1.91472 A53 1.89007 -0.00003 0.00000 0.00023 0.00002 1.89009 A54 1.89208 -0.00019 0.00000 -0.00066 -0.00026 1.89182 A55 2.02333 0.00017 0.00000 -0.00148 -0.00126 2.02207 A56 0.21119 0.00059 0.00000 0.06059 0.05896 0.27016 A57 1.60074 0.00086 0.00000 0.03363 0.03196 1.63269 A58 1.42190 0.00040 0.00000 -0.01823 -0.01832 1.40358 D1 -1.81985 0.00020 0.00000 0.06972 0.06771 -1.75213 D2 2.82384 0.00016 0.00000 0.06662 0.06600 2.88984 D3 0.24184 -0.00002 0.00000 0.06622 0.06538 0.30723 D4 0.30854 -0.00011 0.00000 0.07227 0.07021 0.37875 D5 -1.33096 -0.00015 0.00000 0.06918 0.06849 -1.26246 D6 2.37023 -0.00033 0.00000 0.06878 0.06788 2.43811 D7 2.31468 0.00011 0.00000 0.07631 0.07459 2.38927 D8 0.67518 0.00007 0.00000 0.07322 0.07287 0.74805 D9 -1.90682 -0.00011 0.00000 0.07282 0.07226 -1.83456 D10 -0.65802 0.00018 0.00000 -0.05304 -0.05229 -0.71030 D11 1.46990 -0.00027 0.00000 -0.06149 -0.06097 1.40893 D12 -2.79061 -0.00055 0.00000 -0.05613 -0.05595 -2.84656 D13 -2.78354 0.00020 0.00000 -0.06238 -0.05954 -2.84308 D14 -0.65563 -0.00025 0.00000 -0.07084 -0.06822 -0.72384 D15 1.36705 -0.00053 0.00000 -0.06547 -0.06320 1.30385 D16 1.48107 0.00021 0.00000 -0.05836 -0.05854 1.42253 D17 -2.67420 -0.00023 0.00000 -0.06682 -0.06722 -2.74142 D18 -0.65153 -0.00052 0.00000 -0.06145 -0.06220 -0.71373 D19 0.90670 -0.00078 0.00000 -0.09842 -0.10205 0.80465 D20 3.09861 -0.00086 0.00000 -0.10036 -0.10572 2.99290 D21 -1.12721 -0.00089 0.00000 -0.10400 -0.10685 -1.23406 D22 0.44682 0.00003 0.00000 0.01960 0.01914 0.46596 D23 -1.51339 -0.00023 0.00000 0.02038 0.01992 -1.49347 D24 2.80200 -0.00002 0.00000 0.01955 0.01933 2.82132 D25 2.45626 0.00024 0.00000 0.02177 0.02136 2.47762 D26 0.49604 -0.00003 0.00000 0.02254 0.02215 0.51819 D27 -1.47176 0.00018 0.00000 0.02172 0.02155 -1.45020 D28 -1.79721 0.00057 0.00000 0.02315 0.02264 -1.77457 D29 2.52576 0.00031 0.00000 0.02392 0.02343 2.54919 D30 0.55796 0.00052 0.00000 0.02310 0.02284 0.58080 D31 0.29806 0.00002 0.00000 -0.04499 -0.04495 0.25311 D32 -1.81597 -0.00001 0.00000 -0.04807 -0.04794 -1.86391 D33 2.45187 -0.00003 0.00000 -0.04745 -0.04727 2.40460 D34 2.37281 0.00025 0.00000 -0.04669 -0.04660 2.32621 D35 0.25878 0.00023 0.00000 -0.04977 -0.04959 0.20919 D36 -1.75657 0.00020 0.00000 -0.04915 -0.04892 -1.80548 D37 -2.27750 -0.00010 0.00000 -0.04552 -0.04579 -2.32330 D38 1.89166 -0.00013 0.00000 -0.04860 -0.04878 1.84287 D39 -0.12369 -0.00015 0.00000 -0.04798 -0.04811 -0.17180 D40 1.07009 -0.00058 0.00000 0.05934 0.05873 1.12882 D41 -1.06715 0.00006 0.00000 0.06774 0.06729 -0.99985 D42 -3.08322 -0.00014 0.00000 0.06028 0.06052 -3.02270 D43 -2.56604 -0.00057 0.00000 0.02629 0.02567 -2.54037 D44 1.57990 0.00008 0.00000 0.03470 0.03424 1.61414 D45 -0.43616 -0.00013 0.00000 0.02723 0.02747 -0.40870 D46 0.56593 -0.00039 0.00000 0.02124 0.02100 0.58693 D47 -1.57131 0.00025 0.00000 0.02965 0.02957 -1.54175 D48 2.69580 0.00005 0.00000 0.02218 0.02279 2.71860 D49 -2.20723 -0.00008 0.00000 0.03571 0.03493 -2.17231 D50 -0.32552 0.00014 0.00000 0.04742 0.04638 -0.27914 D51 1.56054 0.00012 0.00000 0.04653 0.04611 1.60664 D52 3.05032 -0.00024 0.00000 0.00204 0.00230 3.05262 D53 -1.35115 -0.00002 0.00000 0.01375 0.01375 -1.33740 D54 0.53490 -0.00003 0.00000 0.01286 0.01348 0.54838 D55 0.50574 0.00012 0.00000 0.00396 0.00341 0.50915 D56 2.38746 0.00034 0.00000 0.01566 0.01486 2.40232 D57 -2.00967 0.00032 0.00000 0.01478 0.01459 -1.99509 D58 -0.00036 0.00005 0.00000 -0.00033 -0.00055 -0.00091 D59 3.13733 -0.00008 0.00000 0.00063 0.00039 3.13772 D60 -0.34850 -0.00003 0.00000 -0.02154 -0.02079 -0.36929 D61 2.78918 -0.00016 0.00000 -0.02059 -0.01984 2.76934 D62 3.13101 0.00024 0.00000 -0.00571 -0.00553 3.12548 D63 -0.01449 0.00011 0.00000 -0.00476 -0.00459 -0.01908 D64 0.25898 -0.00013 0.00000 0.02256 0.02451 0.28349 D65 2.42157 -0.00073 0.00000 0.01146 0.01371 2.43528 D66 -1.80270 -0.00004 0.00000 0.01920 0.02098 -1.78172 D67 -2.32750 0.00070 0.00000 0.11137 0.11037 -2.21712 D68 -1.76832 0.00113 0.00000 0.10684 0.10857 -1.65975 D69 0.17887 -0.00019 0.00000 -0.02373 -0.02953 0.14935 D70 -2.39681 0.00019 0.00000 -0.02723 -0.03044 -2.42725 D71 0.33553 0.00042 0.00000 0.00378 0.00320 0.33873 D72 -1.71377 0.00013 0.00000 0.00029 0.00131 -1.71246 D73 1.25930 0.00030 0.00000 0.02653 0.02701 1.28630 D74 2.18139 0.00033 0.00000 0.00483 0.00332 2.18471 D75 0.13209 0.00005 0.00000 0.00134 0.00143 0.13352 D76 3.10515 0.00021 0.00000 0.02758 0.02712 3.13228 D77 -1.54200 0.00027 0.00000 0.00850 0.00751 -1.53449 D78 2.69189 -0.00001 0.00000 0.00501 0.00562 2.69751 D79 -0.61823 0.00015 0.00000 0.03125 0.03131 -0.58692 D80 1.80034 0.00027 0.00000 0.00091 0.00004 1.80039 D81 -0.12715 0.00021 0.00000 -0.00073 -0.00102 -0.12816 D82 -2.81287 0.00026 0.00000 -0.00378 -0.00455 -2.81742 D83 -1.64829 -0.00028 0.00000 -0.02473 -0.02406 -1.67235 D84 -0.08161 -0.00015 0.00000 -0.00140 -0.00131 -0.08291 D85 -3.09426 -0.00023 0.00000 -0.02177 -0.02120 -3.11546 D86 -0.44239 -0.00035 0.00000 0.01048 0.01090 -0.43149 D87 1.69194 -0.00001 0.00000 0.01295 0.01313 1.70507 D88 -2.59747 -0.00019 0.00000 0.01243 0.01255 -2.58492 D89 2.70285 -0.00022 0.00000 0.00959 0.01002 2.71286 D90 -1.44600 0.00012 0.00000 0.01206 0.01225 -1.43376 D91 0.54777 -0.00007 0.00000 0.01154 0.01167 0.55944 D92 0.07642 -0.00026 0.00000 0.00004 0.00032 0.07674 D93 2.10096 0.00010 0.00000 -0.00033 -0.00033 2.10063 D94 -1.96359 -0.00009 0.00000 -0.00022 -0.00006 -1.96365 D95 0.00181 0.00021 0.00000 0.00074 0.00051 0.00232 D96 -2.01957 -0.00021 0.00000 0.00143 0.00118 -2.01839 D97 2.05509 -0.00028 0.00000 0.00355 0.00290 2.05799 D98 1.26297 0.00031 0.00000 -0.02051 -0.02061 1.24237 D99 1.37566 0.00069 0.00000 0.01096 0.01037 1.38603 D100 -0.75271 -0.00008 0.00000 -0.02061 -0.02039 -0.77310 D101 -0.64002 0.00030 0.00000 0.01086 0.01058 -0.62944 D102 -2.88167 -0.00002 0.00000 -0.01937 -0.01935 -2.90102 D103 -2.76899 0.00036 0.00000 0.01210 0.01163 -2.75736 Item Value Threshold Converged? Maximum Force 0.003313 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.173007 0.001800 NO RMS Displacement 0.036771 0.001200 NO Predicted change in Energy=-6.540708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564045 0.045516 1.262166 2 6 0 0.811666 -0.820300 0.067421 3 6 0 2.515971 1.449430 0.530852 4 6 0 1.152524 1.453135 1.154500 5 1 0 -0.529829 0.126410 1.429997 6 1 0 0.976525 -0.462279 2.159611 7 1 0 0.482295 2.097766 0.552226 8 1 0 1.197819 1.913331 2.160809 9 6 0 -1.016166 -0.780783 -1.082736 10 6 0 -1.636570 0.430367 -0.781683 11 1 0 3.216702 2.191218 0.905623 12 1 0 0.622703 -1.880882 0.218058 13 6 0 2.844735 0.568168 -0.419058 14 6 0 1.881056 -0.470060 -0.921895 15 1 0 1.422442 -0.089536 -1.862713 16 1 0 2.437171 -1.385608 -1.218560 17 1 0 3.827060 0.552873 -0.884913 18 8 0 -1.718424 -1.814653 -0.427309 19 8 0 -2.616481 0.243757 0.185560 20 6 0 -2.701060 -1.192575 0.440454 21 1 0 -1.470195 1.451177 -1.029802 22 1 0 -0.505230 -1.129810 -1.958429 23 1 0 -3.695218 -1.539372 0.131099 24 1 0 -2.434696 -1.375077 1.494433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496118 0.000000 3 C 2.513127 2.875951 0.000000 4 C 1.529474 2.542918 1.499312 0.000000 5 H 1.109628 2.133654 3.440311 2.160188 0.000000 6 H 1.110587 2.128994 2.945739 2.170261 1.774259 7 H 2.173114 2.976345 2.134627 1.107921 2.383511 8 H 2.167478 3.464697 2.146972 1.107470 2.590742 9 C 2.945913 2.159951 4.478114 3.833906 2.715391 10 C 3.027893 2.877326 4.472676 3.545971 2.491745 11 H 3.430415 3.944113 1.087073 2.206249 4.309861 12 H 2.191942 1.087765 3.843602 3.503328 2.612728 13 C 2.881184 2.509557 1.336801 2.474435 3.873221 14 C 2.602010 1.498336 2.489584 2.922474 3.420460 15 H 3.243447 2.152320 3.048503 3.399450 3.834049 16 H 3.422092 2.148392 3.332280 3.916656 4.254896 17 H 3.938861 3.447484 2.127712 3.481784 4.952087 18 O 3.394734 2.763123 5.431612 4.628488 2.937698 19 O 3.363648 3.591429 5.283458 4.075149 2.432388 20 C 3.587338 3.552039 5.848570 4.728610 2.726382 21 H 3.371518 3.401529 4.280790 3.413186 2.947865 22 H 3.591236 2.435997 4.687926 4.371508 3.613880 23 H 4.683215 4.564331 6.904462 5.788182 3.805476 24 H 3.326331 3.589290 5.780607 4.580664 2.426341 6 7 8 9 10 6 H 0.000000 7 H 3.062969 0.000000 8 H 2.385895 1.770178 0.000000 9 C 3.819041 3.633804 4.762412 0.000000 10 C 4.034389 3.008176 4.346402 1.393707 0.000000 11 H 3.692144 2.758732 2.393450 5.541077 5.431561 12 H 2.430484 3.995125 4.301290 2.363931 3.383144 13 C 3.346873 2.977277 3.343278 4.143270 4.498064 14 C 3.211529 3.274644 3.956063 2.918272 3.633748 15 H 4.064095 3.391179 4.500073 2.651979 3.285799 16 H 3.794478 4.369338 4.882533 3.508531 4.481516 17 H 4.292460 3.954682 4.247373 5.027386 5.465978 18 O 3.972886 4.594527 5.394507 1.411254 2.274290 19 O 4.159935 3.629629 4.608468 2.284572 1.389463 20 C 4.124738 4.579583 5.273285 2.308365 2.293621 21 H 4.451979 2.594824 4.184721 2.278287 1.063625 22 H 4.427127 4.206643 5.397149 1.072247 2.258056 23 H 5.205783 5.554974 6.323187 3.037462 2.991834 24 H 3.593340 4.632195 4.944982 3.001202 3.012861 11 12 13 14 15 11 H 0.000000 12 H 4.876841 0.000000 13 C 2.127776 3.367668 0.000000 14 C 3.493734 2.207570 1.503143 0.000000 15 H 4.010597 2.859740 2.130641 1.113671 0.000000 16 H 4.232436 2.366741 2.150013 1.111532 1.767601 17 H 2.502545 4.172244 1.087299 2.198793 2.674130 18 O 6.494551 2.429354 5.147846 3.874120 3.860240 19 O 6.191698 3.873947 5.504151 4.686559 4.540860 20 C 6.832741 3.401562 5.881736 4.834647 4.850210 21 H 5.124504 4.127953 4.446497 3.864413 3.381551 22 H 5.751939 2.563872 4.058948 2.684034 2.192545 23 H 7.892517 4.332277 6.893140 5.774691 5.680471 24 H 6.708462 3.351516 5.942225 5.028262 5.272623 16 17 18 19 20 16 H 0.000000 17 H 2.408490 0.000000 18 O 4.251956 6.047064 0.000000 19 O 5.492339 6.539166 2.327911 0.000000 20 C 5.402870 6.886185 1.451057 1.461224 0.000000 21 H 4.832235 5.374836 3.330205 2.061296 3.265900 22 H 3.044760 4.769968 2.070067 3.307682 3.252730 23 H 6.281036 7.873654 2.072513 2.084752 1.097414 24 H 5.576336 6.970500 2.097466 2.089693 1.102329 21 22 23 24 21 H 0.000000 22 H 2.907749 0.000000 23 H 3.904075 3.835348 0.000000 24 H 3.910209 3.962985 1.864024 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683642 0.754120 0.939096 2 6 0 0.562713 -0.708318 0.647517 3 6 0 2.938373 0.691847 -0.169106 4 6 0 1.691007 1.492578 0.056382 5 1 0 -0.311869 1.230029 0.821867 6 1 0 0.961741 0.880945 2.006794 7 1 0 1.232209 1.729073 -0.923957 8 1 0 1.944699 2.466231 0.519125 9 6 0 -1.218643 -0.928189 -0.554072 10 6 0 -1.391073 0.286091 -1.216047 11 1 0 3.863928 1.257011 -0.244385 12 1 0 0.047969 -1.290373 1.408754 13 6 0 2.903811 -0.641808 -0.253991 14 6 0 1.625814 -1.423252 -0.129464 15 1 0 1.260087 -1.654061 -1.155736 16 1 0 1.834176 -2.411561 0.334575 17 1 0 3.797387 -1.238430 -0.420667 18 8 0 -2.178366 -1.012171 0.477198 19 8 0 -2.317770 1.074587 -0.545140 20 6 0 -2.850150 0.271744 0.553581 21 1 0 -0.916509 0.782294 -2.028371 22 1 0 -0.903402 -1.895029 -0.894010 23 1 0 -3.919870 0.106555 0.372670 24 1 0 -2.594421 0.769106 1.503509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3105252 0.7093135 0.6343141 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 374.1910858484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004698 0.000466 -0.002596 Ang= -0.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0431 S= 0.6372 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.383024534299E-01 A.U. after 20 cycles NFock= 19 Conv=0.86D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0423 S= 0.6368 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0423, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427265 -0.003934798 -0.003098630 2 6 -0.001455241 -0.001734905 0.000425806 3 6 0.000968587 -0.001424579 -0.000394322 4 6 0.003767914 0.004231972 0.001584150 5 1 -0.000768347 -0.000223971 0.003177833 6 1 0.000460059 -0.000127689 0.000308115 7 1 -0.000655540 0.000775337 -0.000896645 8 1 -0.000888634 0.000670811 0.000384409 9 6 0.000249310 0.000899288 0.001001878 10 6 -0.000972187 -0.000710722 0.001157717 11 1 -0.000519215 0.000401171 -0.000761112 12 1 -0.000290401 0.000109583 -0.000438910 13 6 0.000410848 0.000041976 -0.000314880 14 6 -0.000406835 0.001240665 0.000456726 15 1 0.000201697 0.000287024 0.000022967 16 1 -0.000204988 0.000133197 0.000213992 17 1 -0.000049018 0.000096220 0.000128652 18 8 0.000492367 -0.001916958 0.000727851 19 8 0.000483893 0.000295267 0.000035460 20 6 0.000173567 0.000569431 -0.000362012 21 1 0.000337785 -0.000037565 -0.000412773 22 1 -0.000099700 -0.000341515 0.000092535 23 1 -0.000257385 0.000018545 -0.000038857 24 1 0.000448728 0.000682215 -0.002999951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231972 RMS 0.001226268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003959055 RMS 0.000504392 Search for a saddle point. Step number 31 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05690 0.00018 0.00146 0.00161 0.00401 Eigenvalues --- 0.00584 0.00785 0.00977 0.01124 0.01368 Eigenvalues --- 0.01396 0.01598 0.01686 0.01806 0.01873 Eigenvalues --- 0.02152 0.02236 0.02480 0.02670 0.02876 Eigenvalues --- 0.03059 0.03159 0.03257 0.03486 0.03611 Eigenvalues --- 0.03916 0.04143 0.04262 0.04448 0.04649 Eigenvalues --- 0.05127 0.05300 0.05661 0.06247 0.06314 Eigenvalues --- 0.06889 0.07404 0.08072 0.10101 0.10357 Eigenvalues --- 0.11042 0.14083 0.17570 0.19085 0.21329 Eigenvalues --- 0.21544 0.22603 0.22685 0.24778 0.25078 Eigenvalues --- 0.25416 0.25815 0.26043 0.26300 0.26380 Eigenvalues --- 0.27301 0.27681 0.28093 0.29920 0.30301 Eigenvalues --- 0.31828 0.32328 0.32966 0.38093 0.44326 Eigenvalues --- 0.56036 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.81542 0.19141 0.12973 -0.12111 0.11118 D77 D6 A33 A27 D70 1 0.10323 -0.09662 0.09337 -0.09290 -0.08655 RFO step: Lambda0=1.158726640D-05 Lambda=-1.08210711D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04219737 RMS(Int)= 0.00200463 Iteration 2 RMS(Cart)= 0.00151185 RMS(Int)= 0.00101175 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00101174 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82725 -0.00091 0.00000 0.00318 0.00192 2.82917 R2 2.89029 0.00396 0.00000 0.01952 0.02021 2.91049 R3 2.09689 0.00015 0.00000 0.00508 0.00623 2.10313 R4 2.09871 0.00048 0.00000 0.00328 0.00328 2.10198 R5 4.08172 -0.00123 0.00000 0.00538 0.00512 4.08684 R6 2.05558 -0.00012 0.00000 -0.00198 -0.00198 2.05360 R7 2.83145 0.00027 0.00000 -0.00240 -0.00258 2.82887 R8 2.83329 0.00023 0.00000 0.00524 0.00569 2.83897 R9 8.45213 0.00067 0.00000 0.02000 0.01954 8.47167 R10 2.05427 -0.00032 0.00000 -0.00132 -0.00132 2.05295 R11 2.52619 -0.00034 0.00000 0.00164 0.00221 2.52840 R12 2.09367 0.00119 0.00000 0.00463 0.00502 2.09869 R13 2.09282 0.00059 0.00000 -0.00086 -0.00086 2.09196 R14 4.58512 -0.00109 0.00000 0.07146 0.07259 4.65771 R15 8.75358 0.00073 0.00000 -0.05381 -0.05547 8.69811 R16 2.63372 0.00002 0.00000 -0.00711 -0.00696 2.62676 R17 2.66688 0.00019 0.00000 -0.00736 -0.00621 2.66067 R18 2.02625 -0.00001 0.00000 0.00098 0.00098 2.02723 R19 2.62571 -0.00096 0.00000 -0.00772 -0.00789 2.61782 R20 2.00996 0.00011 0.00000 0.00121 0.00121 2.01116 R21 2.84053 0.00009 0.00000 0.00035 0.00078 2.84131 R22 2.05470 -0.00010 0.00000 -0.00084 -0.00084 2.05385 R23 2.10453 0.00000 0.00000 0.00223 0.00223 2.10677 R24 2.10049 -0.00027 0.00000 -0.00098 -0.00098 2.09951 R25 2.74210 -0.00007 0.00000 -0.00593 -0.00531 2.73679 R26 2.76131 -0.00024 0.00000 0.00119 0.00159 2.76290 R27 2.07381 0.00024 0.00000 0.00037 0.00037 2.07418 R28 2.08310 -0.00155 0.00000 -0.02182 -0.02025 2.06285 A1 1.99622 0.00017 0.00000 0.00604 0.00619 2.00241 A2 1.90300 -0.00009 0.00000 0.01915 0.01567 1.91867 A3 1.89571 -0.00013 0.00000 -0.01421 -0.01424 1.88147 A4 1.89954 -0.00037 0.00000 -0.00308 -0.00118 1.89836 A5 1.91217 0.00015 0.00000 -0.00815 -0.00816 1.90401 A6 1.85172 0.00029 0.00000 0.00000 0.00134 1.85306 A7 1.84895 0.00034 0.00000 0.02312 0.02116 1.87011 A8 2.00966 0.00029 0.00000 0.01258 0.01255 2.02221 A9 2.10613 -0.00071 0.00000 -0.01705 -0.01681 2.08931 A10 1.51534 -0.00027 0.00000 -0.01987 -0.02001 1.49533 A11 1.82152 0.00004 0.00000 -0.00802 -0.00623 1.81529 A12 2.03011 0.00043 0.00000 0.00816 0.00816 2.03827 A13 0.76459 0.00037 0.00000 0.02608 0.02486 0.78945 A14 2.02762 -0.00034 0.00000 -0.03103 -0.02901 1.99861 A15 2.11864 0.00016 0.00000 -0.00048 -0.00138 2.11726 A16 2.59656 -0.00002 0.00000 -0.03310 -0.03272 2.56383 A17 1.44003 -0.00028 0.00000 -0.01838 -0.01817 1.42186 A18 2.13683 0.00019 0.00000 0.03177 0.03047 2.16729 A19 1.95724 -0.00047 0.00000 -0.00259 -0.00223 1.95501 A20 1.91877 -0.00044 0.00000 -0.01220 -0.01203 1.90674 A21 1.91156 0.00034 0.00000 0.00090 0.00090 1.91246 A22 1.90228 0.00021 0.00000 0.01361 0.01276 1.91504 A23 1.91962 0.00066 0.00000 0.01105 0.01164 1.93127 A24 1.85138 -0.00030 0.00000 -0.01122 -0.01170 1.83968 A25 2.39328 -0.00019 0.00000 0.05919 0.05358 2.44685 A26 1.40419 0.00050 0.00000 0.05952 0.05775 1.46193 A27 1.85207 0.00006 0.00000 0.00325 0.00274 1.85480 A28 1.73188 -0.00006 0.00000 0.01240 0.01195 1.74383 A29 1.59649 -0.00003 0.00000 -0.00976 -0.00925 1.58724 A30 1.89104 0.00048 0.00000 0.00758 0.00760 1.89864 A31 2.30689 -0.00013 0.00000 -0.00030 -0.00050 2.30640 A32 1.95837 -0.00035 0.00000 -0.00954 -0.00920 1.94918 A33 1.41831 0.00010 0.00000 0.01225 0.01269 1.43100 A34 2.07269 0.00045 0.00000 0.01687 0.01517 2.08786 A35 1.27088 -0.00050 0.00000 -0.03909 -0.03883 1.23205 A36 1.92580 0.00018 0.00000 0.00554 0.00514 1.93095 A37 2.36601 -0.00042 0.00000 -0.03036 -0.03010 2.33591 A38 1.98406 0.00026 0.00000 0.02458 0.02466 2.00873 A39 2.13574 -0.00018 0.00000 -0.00740 -0.00710 2.12864 A40 2.13639 -0.00005 0.00000 0.00259 0.00243 2.13882 A41 2.01105 0.00023 0.00000 0.00479 0.00463 2.01568 A42 1.98029 0.00114 0.00000 0.01615 0.01613 1.99643 A43 1.92171 0.00006 0.00000 -0.00179 -0.00187 1.91984 A44 1.91853 -0.00062 0.00000 -0.00653 -0.00645 1.91208 A45 1.88663 -0.00069 0.00000 -0.00861 -0.00876 1.87787 A46 1.91500 -0.00018 0.00000 -0.00021 -0.00005 1.91495 A47 1.83589 0.00022 0.00000 -0.00028 -0.00030 1.83559 A48 1.87617 -0.00115 0.00000 -0.00859 -0.00934 1.86683 A49 1.86949 -0.00045 0.00000 -0.01104 -0.01056 1.85893 A50 1.85239 0.00098 0.00000 0.01170 0.01125 1.86365 A51 1.88537 -0.00004 0.00000 0.00503 0.00563 1.89100 A52 1.91472 -0.00073 0.00000 -0.02456 -0.02480 1.88991 A53 1.89009 0.00001 0.00000 0.00169 0.00117 1.89125 A54 1.89182 -0.00032 0.00000 -0.00159 -0.00155 1.89027 A55 2.02207 0.00019 0.00000 0.00858 0.00898 2.03105 A56 0.27016 0.00050 0.00000 0.05107 0.04832 0.31848 A57 1.63269 0.00071 0.00000 0.04829 0.04414 1.67684 A58 1.40358 0.00030 0.00000 0.01476 0.01535 1.41892 D1 -1.75213 0.00019 0.00000 0.00464 0.00355 -1.74858 D2 2.88984 0.00024 0.00000 0.01213 0.01202 2.90185 D3 0.30723 0.00007 0.00000 0.00216 0.00173 0.30896 D4 0.37875 -0.00025 0.00000 0.01921 0.01842 0.39717 D5 -1.26246 -0.00019 0.00000 0.02669 0.02689 -1.23558 D6 2.43811 -0.00037 0.00000 0.01673 0.01660 2.45471 D7 2.38927 -0.00002 0.00000 0.02177 0.02055 2.40981 D8 0.74805 0.00004 0.00000 0.02926 0.02901 0.77706 D9 -1.83456 -0.00014 0.00000 0.01929 0.01873 -1.81583 D10 -0.71030 0.00015 0.00000 -0.00374 -0.00346 -0.71376 D11 1.40893 -0.00020 0.00000 0.00332 0.00288 1.41182 D12 -2.84656 -0.00061 0.00000 -0.01671 -0.01745 -2.86402 D13 -2.84308 0.00043 0.00000 -0.03040 -0.02732 -2.87040 D14 -0.72384 0.00008 0.00000 -0.02334 -0.02097 -0.74482 D15 1.30385 -0.00034 0.00000 -0.04337 -0.04131 1.26254 D16 1.42253 0.00021 0.00000 -0.02421 -0.02382 1.39871 D17 -2.74142 -0.00014 0.00000 -0.01716 -0.01748 -2.75890 D18 -0.71373 -0.00055 0.00000 -0.03718 -0.03782 -0.75155 D19 0.80465 -0.00072 0.00000 -0.14175 -0.14403 0.66062 D20 2.99290 -0.00082 0.00000 -0.12355 -0.12646 2.86644 D21 -1.23406 -0.00068 0.00000 -0.13466 -0.13589 -1.36995 D22 0.46596 0.00011 0.00000 0.05760 0.05802 0.52398 D23 -1.49347 -0.00039 0.00000 0.04375 0.04434 -1.44913 D24 2.82132 -0.00003 0.00000 0.05409 0.05437 2.87569 D25 2.47762 0.00036 0.00000 0.06666 0.06664 2.54426 D26 0.51819 -0.00015 0.00000 0.05281 0.05296 0.57115 D27 -1.45020 0.00022 0.00000 0.06315 0.06299 -1.38721 D28 -1.77457 0.00074 0.00000 0.06944 0.06974 -1.70482 D29 2.54919 0.00023 0.00000 0.05560 0.05606 2.60526 D30 0.58080 0.00060 0.00000 0.06593 0.06609 0.64689 D31 0.25311 -0.00007 0.00000 0.01100 0.01113 0.26424 D32 -1.86391 -0.00001 0.00000 0.01225 0.01264 -1.85127 D33 2.40460 0.00005 0.00000 0.01738 0.01777 2.42236 D34 2.32621 -0.00003 0.00000 0.02436 0.02350 2.34971 D35 0.20919 0.00004 0.00000 0.02561 0.02502 0.23421 D36 -1.80548 0.00009 0.00000 0.03074 0.03014 -1.77535 D37 -2.32330 -0.00020 0.00000 -0.00029 -0.00048 -2.32378 D38 1.84287 -0.00013 0.00000 0.00096 0.00104 1.84391 D39 -0.17180 -0.00008 0.00000 0.00609 0.00616 -0.16565 D40 1.12882 -0.00080 0.00000 0.00616 0.00498 1.13380 D41 -0.99985 -0.00008 0.00000 0.01385 0.01284 -0.98701 D42 -3.02270 -0.00022 0.00000 0.01338 0.01291 -3.00979 D43 -2.54037 -0.00072 0.00000 -0.03182 -0.03264 -2.57301 D44 1.61414 0.00000 0.00000 -0.02414 -0.02478 1.58936 D45 -0.40870 -0.00014 0.00000 -0.02461 -0.02471 -0.43341 D46 0.58693 -0.00049 0.00000 -0.01151 -0.01178 0.57514 D47 -1.54175 0.00023 0.00000 -0.00382 -0.00392 -1.54567 D48 2.71860 0.00009 0.00000 -0.00429 -0.00385 2.71475 D49 -2.17231 -0.00032 0.00000 0.06649 0.06546 -2.10685 D50 -0.27914 -0.00005 0.00000 0.07963 0.07874 -0.20040 D51 1.60664 -0.00006 0.00000 0.08681 0.08619 1.69283 D52 3.05262 -0.00031 0.00000 0.02056 0.02130 3.07392 D53 -1.33740 -0.00004 0.00000 0.03370 0.03459 -1.30281 D54 0.54838 -0.00005 0.00000 0.04087 0.04204 0.59042 D55 0.50915 -0.00003 0.00000 0.05060 0.04993 0.55909 D56 2.40232 0.00023 0.00000 0.06374 0.06322 2.46554 D57 -1.99509 0.00022 0.00000 0.07092 0.07067 -1.92442 D58 -0.00091 0.00000 0.00000 0.01955 0.01921 0.01830 D59 3.13772 -0.00014 0.00000 0.01234 0.01180 -3.13367 D60 -0.36929 0.00003 0.00000 -0.00320 -0.00278 -0.37207 D61 2.76934 -0.00010 0.00000 -0.01042 -0.01019 2.75915 D62 3.12548 0.00024 0.00000 0.04062 0.04163 -3.11608 D63 -0.01908 0.00010 0.00000 0.03340 0.03422 0.01514 D64 0.28349 -0.00025 0.00000 0.00085 0.00076 0.28424 D65 2.43528 -0.00098 0.00000 -0.00132 -0.00151 2.43377 D66 -1.78172 -0.00025 0.00000 0.01253 0.01228 -1.76944 D67 -2.21712 0.00060 0.00000 0.11354 0.11392 -2.10320 D68 -1.65975 0.00070 0.00000 0.18424 0.18531 -1.47444 D69 0.14935 0.00000 0.00000 -0.00255 -0.00446 0.14488 D70 -2.42725 0.00005 0.00000 0.06588 0.06364 -2.36360 D71 0.33873 0.00034 0.00000 -0.02229 -0.02305 0.31568 D72 -1.71246 -0.00019 0.00000 -0.04454 -0.04381 -1.75626 D73 1.28630 0.00001 0.00000 -0.04401 -0.04377 1.24253 D74 2.18471 0.00048 0.00000 -0.00397 -0.00534 2.17938 D75 0.13352 -0.00004 0.00000 -0.02622 -0.02609 0.10743 D76 3.13228 0.00016 0.00000 -0.02569 -0.02605 3.10623 D77 -1.53449 0.00040 0.00000 -0.01113 -0.01202 -1.54651 D78 2.69751 -0.00012 0.00000 -0.03338 -0.03278 2.66473 D79 -0.58692 0.00008 0.00000 -0.03285 -0.03274 -0.61966 D80 1.80039 0.00052 0.00000 0.05389 0.05283 1.85322 D81 -0.12816 0.00034 0.00000 0.04293 0.04242 -0.08574 D82 -2.81742 0.00039 0.00000 0.04651 0.04580 -2.77161 D83 -1.67235 -0.00053 0.00000 -0.02382 -0.02382 -1.69617 D84 -0.08291 -0.00014 0.00000 0.00042 0.00041 -0.08250 D85 -3.11546 -0.00023 0.00000 0.00459 0.00496 -3.11051 D86 -0.43149 -0.00034 0.00000 -0.02436 -0.02417 -0.45567 D87 1.70507 -0.00001 0.00000 -0.02215 -0.02225 1.68282 D88 -2.58492 -0.00021 0.00000 -0.02724 -0.02733 -2.61226 D89 2.71286 -0.00021 0.00000 -0.01762 -0.01725 2.69561 D90 -1.43376 0.00012 0.00000 -0.01542 -0.01534 -1.44909 D91 0.55944 -0.00008 0.00000 -0.02050 -0.02041 0.53902 D92 0.07674 -0.00040 0.00000 -0.04185 -0.04149 0.03525 D93 2.10063 0.00009 0.00000 -0.03159 -0.03161 2.06902 D94 -1.96365 -0.00020 0.00000 -0.03396 -0.03319 -1.99684 D95 0.00232 0.00031 0.00000 0.02535 0.02525 0.02757 D96 -2.01839 -0.00015 0.00000 0.01278 0.01234 -2.00604 D97 2.05799 -0.00019 0.00000 0.00206 0.00142 2.05941 D98 1.24237 0.00048 0.00000 -0.03775 -0.03964 1.20273 D99 1.38603 0.00076 0.00000 0.00497 0.00410 1.39013 D100 -0.77310 -0.00012 0.00000 -0.03757 -0.03894 -0.81205 D101 -0.62944 0.00015 0.00000 0.00515 0.00479 -0.62465 D102 -2.90102 -0.00003 0.00000 -0.04449 -0.04554 -2.94656 D103 -2.75736 0.00025 0.00000 -0.00177 -0.00180 -2.75916 Item Value Threshold Converged? Maximum Force 0.003959 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.166336 0.001800 NO RMS Displacement 0.042572 0.001200 NO Predicted change in Energy=-6.543673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600167 0.020503 1.286757 2 6 0 0.823124 -0.833196 0.077255 3 6 0 2.522641 1.466009 0.526307 4 6 0 1.171446 1.447013 1.182720 5 1 0 -0.488275 0.086042 1.509476 6 1 0 1.063955 -0.494590 2.156723 7 1 0 0.466044 2.082791 0.606894 8 1 0 1.220772 1.901262 2.191040 9 6 0 -1.018045 -0.825021 -1.057262 10 6 0 -1.622083 0.402359 -0.810609 11 1 0 3.190214 2.241438 0.891365 12 1 0 0.641790 -1.896708 0.207686 13 6 0 2.842184 0.589366 -0.432629 14 6 0 1.866845 -0.444524 -0.922997 15 1 0 1.382304 -0.041356 -1.842546 16 1 0 2.416950 -1.350029 -1.257355 17 1 0 3.815693 0.580354 -0.915792 18 8 0 -1.730259 -1.826935 -0.370755 19 8 0 -2.631666 0.269648 0.128623 20 6 0 -2.745152 -1.159088 0.417526 21 1 0 -1.403150 1.402977 -1.099547 22 1 0 -0.510738 -1.217832 -1.917007 23 1 0 -3.729860 -1.503660 0.076404 24 1 0 -2.516056 -1.314609 1.473435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497133 0.000000 3 C 2.522633 2.894193 0.000000 4 C 1.540167 2.557877 1.502321 0.000000 5 H 1.112926 2.148493 3.454931 2.171102 0.000000 6 H 1.112322 2.120575 2.937681 2.174870 1.779179 7 H 2.175600 2.985131 2.148606 1.110577 2.390060 8 H 2.177185 3.479005 2.157695 1.107017 2.584646 9 C 2.971186 2.162661 4.504772 3.869564 2.774678 10 C 3.079473 2.879920 4.483016 3.587264 2.601609 11 H 3.434709 3.964752 1.086374 2.188931 4.308024 12 H 2.200415 1.086716 3.866133 3.523024 2.627356 13 C 2.882106 2.521957 1.337972 2.477151 3.888067 14 C 2.589157 1.496971 2.486099 2.914710 3.427100 15 H 3.226159 2.150658 3.030509 3.378156 3.840748 16 H 3.413439 2.142098 3.335070 3.915187 4.261219 17 H 3.937546 3.455393 2.129793 3.485240 4.964918 18 O 3.404594 2.776328 5.453014 4.642404 2.955888 19 O 3.442106 3.626910 5.306252 4.118369 2.556284 20 C 3.652145 3.599248 5.886647 4.766238 2.799321 21 H 3.408660 3.367734 4.249613 3.440817 3.062403 22 H 3.609943 2.429859 4.730135 4.420345 3.666248 23 H 4.747332 4.602085 6.936506 5.826937 3.884420 24 H 3.395324 3.651192 5.832440 4.616139 2.464755 6 7 8 9 10 6 H 0.000000 7 H 3.066327 0.000000 8 H 2.401224 1.764110 0.000000 9 C 3.843645 3.664329 4.795455 0.000000 10 C 4.101752 3.032069 4.397548 1.390022 0.000000 11 H 3.688896 2.743573 2.384025 5.559654 5.425599 12 H 2.437807 4.003332 4.323597 2.345988 3.383453 13 C 3.322921 2.992819 3.351670 4.158368 4.484141 14 C 3.183051 3.269577 3.951879 2.912970 3.592000 15 H 4.037440 3.369168 4.479919 2.644330 3.207510 16 H 3.770717 4.366431 4.888064 3.480641 4.425408 17 H 4.262385 3.974423 4.258031 5.035883 5.441706 18 O 3.996363 4.589717 5.401003 1.407967 2.274846 19 O 4.284257 3.621055 4.664441 2.282191 1.385288 20 C 4.239771 4.566993 5.314099 2.295539 2.282042 21 H 4.504515 2.620682 4.238067 2.261431 1.064263 22 H 4.426965 4.268289 5.440857 1.072764 2.254822 23 H 5.322274 5.545237 6.369767 3.016569 2.976982 24 H 3.735745 4.602841 4.982034 2.981302 2.993998 11 12 13 14 15 11 H 0.000000 12 H 4.907762 0.000000 13 C 2.145559 3.381169 0.000000 14 C 3.501086 2.210891 1.503555 0.000000 15 H 3.994240 2.862541 2.125306 1.114852 0.000000 16 H 4.256004 2.365671 2.149942 1.111013 1.767927 17 H 2.533030 4.179916 1.086853 2.201917 2.677084 18 O 6.508122 2.442556 5.171999 3.892966 3.878468 19 O 6.193868 3.926176 5.511828 4.674670 4.482654 20 C 6.856870 3.472678 5.915926 4.855731 4.836647 21 H 5.075996 4.096164 4.373740 3.759960 3.224423 22 H 5.792283 2.510680 4.087962 2.690532 2.230078 23 H 7.910583 4.391246 6.916042 5.783050 5.652869 24 H 6.748762 3.451515 5.997411 5.070479 5.273910 16 17 18 19 20 16 H 0.000000 17 H 2.408220 0.000000 18 O 4.267651 6.070395 0.000000 19 O 5.480220 6.538790 2.336145 0.000000 20 C 5.430377 6.917232 1.448246 1.462064 0.000000 21 H 4.711382 5.286473 3.327232 2.074147 3.265985 22 H 3.003993 4.791024 2.061343 3.300838 3.232043 23 H 6.291724 7.890687 2.074334 2.086475 1.097608 24 H 5.638531 7.027827 2.069057 2.081287 1.091612 21 22 23 24 21 H 0.000000 22 H 2.886742 0.000000 23 H 3.904482 3.797121 0.000000 24 H 3.904366 3.940275 1.860311 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716727 0.741909 0.975642 2 6 0 0.569207 -0.715248 0.665258 3 6 0 2.952791 0.685500 -0.190769 4 6 0 1.715299 1.494356 0.076314 5 1 0 -0.273504 1.245751 0.910905 6 1 0 1.041792 0.832606 2.035532 7 1 0 1.221006 1.751486 -0.884383 8 1 0 1.975772 2.464347 0.541886 9 6 0 -1.237366 -0.938830 -0.502392 10 6 0 -1.389230 0.244665 -1.215441 11 1 0 3.859508 1.273038 -0.304223 12 1 0 0.058730 -1.310835 1.417349 13 6 0 2.905055 -0.648420 -0.283222 14 6 0 1.615508 -1.409888 -0.149390 15 1 0 1.231043 -1.604890 -1.177522 16 1 0 1.816162 -2.414158 0.281342 17 1 0 3.788553 -1.253656 -0.468612 18 8 0 -2.192129 -0.970668 0.531912 19 8 0 -2.323553 1.065656 -0.605491 20 6 0 -2.879299 0.304015 0.511952 21 1 0 -0.874158 0.680710 -2.038375 22 1 0 -0.943353 -1.926402 -0.800854 23 1 0 -3.942462 0.120246 0.310320 24 1 0 -2.645783 0.833496 1.437553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3058251 0.7005491 0.6304620 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 373.5506672708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005285 -0.000689 0.002054 Ang= 0.65 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0423 S= 0.6368 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.384412138811E-01 A.U. after 22 cycles NFock= 21 Conv=0.92D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0420 S= 0.6367 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0420, after 0.7542 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000691924 -0.000904901 -0.001638593 2 6 -0.001007405 0.002433882 0.002202670 3 6 -0.003666505 -0.000541217 0.000338916 4 6 -0.000648939 -0.001758567 -0.000698500 5 1 0.001491538 -0.000738121 0.000772554 6 1 -0.000264462 0.000549272 0.000370083 7 1 0.001213566 0.000006310 -0.000983654 8 1 0.000193694 -0.000296830 0.000094600 9 6 0.002904746 -0.001998018 -0.002376228 10 6 0.001361220 0.002959005 -0.000822367 11 1 0.002038162 -0.001347749 -0.001864512 12 1 0.000173804 0.000326588 0.000502383 13 6 -0.000844029 0.002201883 0.002776641 14 6 0.000802563 -0.000320608 -0.001826357 15 1 0.000177429 0.000129367 0.000192105 16 1 0.000348833 -0.000056778 -0.000158929 17 1 -0.000279657 0.000165266 -0.000014260 18 8 -0.000381424 -0.001726917 -0.001048578 19 8 0.000109825 -0.000354576 0.000255501 20 6 -0.002125606 -0.000146207 0.000180689 21 1 -0.001288096 0.000609108 0.000731573 22 1 0.000820353 0.000208275 -0.000120349 23 1 -0.000294843 0.000303236 -0.000064424 24 1 -0.000142843 0.000298297 0.003199035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003666505 RMS 0.001289873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003502420 RMS 0.000638669 Search for a saddle point. Step number 32 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 31 32 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 0 Eigenvalues --- -0.05697 0.00006 0.00071 0.00153 0.00406 Eigenvalues --- 0.00593 0.00776 0.00978 0.01140 0.01384 Eigenvalues --- 0.01426 0.01605 0.01776 0.01801 0.01931 Eigenvalues --- 0.02181 0.02323 0.02515 0.02679 0.02895 Eigenvalues --- 0.03081 0.03174 0.03280 0.03496 0.03630 Eigenvalues --- 0.03926 0.04156 0.04274 0.04472 0.04692 Eigenvalues --- 0.05151 0.05397 0.05684 0.06255 0.06324 Eigenvalues --- 0.06896 0.07477 0.08113 0.10114 0.10382 Eigenvalues --- 0.11070 0.14132 0.17730 0.19240 0.21394 Eigenvalues --- 0.21758 0.22642 0.22799 0.24805 0.25097 Eigenvalues --- 0.25423 0.25832 0.26048 0.26311 0.26392 Eigenvalues --- 0.27300 0.27770 0.28141 0.29961 0.30364 Eigenvalues --- 0.31813 0.32314 0.33054 0.38163 0.44521 Eigenvalues --- 0.56084 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.81473 -0.18338 -0.13215 0.12334 -0.11460 D77 A33 D70 D6 A27 1 -0.10457 -0.09410 0.09395 0.09298 0.09203 RFO step: Lambda0=4.005405088D-06 Lambda=-9.99746230D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03813225 RMS(Int)= 0.00292874 Iteration 2 RMS(Cart)= 0.00246005 RMS(Int)= 0.00127813 Iteration 3 RMS(Cart)= 0.00001388 RMS(Int)= 0.00127803 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00127803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82917 -0.00145 0.00000 -0.01385 -0.01580 2.81337 R2 2.91049 -0.00108 0.00000 -0.00991 -0.00941 2.90108 R3 2.10313 -0.00067 0.00000 -0.01441 -0.01438 2.08875 R4 2.10198 -0.00008 0.00000 0.00379 0.00379 2.10577 R5 4.08684 -0.00009 0.00000 0.02913 0.02777 4.11461 R6 2.05360 -0.00029 0.00000 -0.00016 -0.00016 2.05343 R7 2.82887 0.00139 0.00000 0.00170 0.00142 2.83028 R8 2.83897 -0.00118 0.00000 -0.00085 -0.00073 2.83824 R9 8.47167 -0.00131 0.00000 0.02800 0.02845 8.50013 R10 2.05295 -0.00034 0.00000 -0.00007 -0.00007 2.05288 R11 2.52840 -0.00350 0.00000 -0.00364 -0.00287 2.52553 R12 2.09869 -0.00043 0.00000 0.00907 0.00926 2.10794 R13 2.09196 -0.00003 0.00000 0.00093 0.00093 2.09289 R14 4.65771 0.00026 0.00000 0.07035 0.07094 4.72865 R15 8.69811 0.00046 0.00000 0.01053 0.00920 8.70731 R16 2.62676 0.00253 0.00000 0.00737 0.00685 2.63361 R17 2.66067 0.00219 0.00000 0.01021 0.01082 2.67150 R18 2.02723 0.00041 0.00000 -0.00058 -0.00058 2.02665 R19 2.61782 0.00068 0.00000 -0.00251 -0.00175 2.61607 R20 2.01116 0.00011 0.00000 0.00022 0.00022 2.01138 R21 2.84131 -0.00040 0.00000 -0.00574 -0.00525 2.83606 R22 2.05385 -0.00025 0.00000 -0.00002 -0.00002 2.05383 R23 2.10677 -0.00019 0.00000 -0.00047 -0.00047 2.10629 R24 2.09951 0.00027 0.00000 -0.00083 -0.00083 2.09868 R25 2.73679 0.00269 0.00000 0.01672 0.01703 2.75382 R26 2.76290 0.00039 0.00000 -0.01399 -0.01262 2.75028 R27 2.07418 0.00019 0.00000 0.00038 0.00038 2.07455 R28 2.06285 0.00259 0.00000 0.01244 0.01448 2.07733 A1 2.00241 -0.00073 0.00000 -0.01934 -0.01863 1.98377 A2 1.91867 0.00072 0.00000 0.02231 0.01876 1.93743 A3 1.88147 0.00052 0.00000 0.01195 0.01135 1.89282 A4 1.89836 0.00029 0.00000 0.02388 0.02451 1.92286 A5 1.90401 -0.00025 0.00000 -0.00382 -0.00360 1.90041 A6 1.85306 -0.00054 0.00000 -0.03739 -0.03450 1.81857 A7 1.87011 0.00048 0.00000 -0.00867 -0.01111 1.85900 A8 2.02221 -0.00049 0.00000 -0.00725 -0.00708 2.01513 A9 2.08931 0.00038 0.00000 0.01472 0.01428 2.10359 A10 1.49533 0.00002 0.00000 0.00592 0.00525 1.50058 A11 1.81529 -0.00052 0.00000 -0.00678 -0.00409 1.81120 A12 2.03827 0.00007 0.00000 -0.00338 -0.00285 2.03542 A13 0.78945 -0.00014 0.00000 -0.00857 -0.01017 0.77929 A14 1.99861 0.00105 0.00000 0.05941 0.05968 2.05829 A15 2.11726 0.00027 0.00000 -0.00738 -0.00810 2.10916 A16 2.56383 0.00084 0.00000 0.06561 0.06563 2.62946 A17 1.42186 0.00045 0.00000 -0.00219 -0.00165 1.42021 A18 2.16729 -0.00131 0.00000 -0.05183 -0.05190 2.11539 A19 1.95501 0.00053 0.00000 -0.00032 -0.00067 1.95434 A20 1.90674 0.00043 0.00000 0.00932 0.00925 1.91598 A21 1.91246 -0.00050 0.00000 -0.00632 -0.00563 1.90683 A22 1.91504 -0.00062 0.00000 -0.01376 -0.01387 1.90118 A23 1.93127 -0.00030 0.00000 -0.00356 -0.00306 1.92821 A24 1.83968 0.00047 0.00000 0.01571 0.01496 1.85464 A25 2.44685 0.00056 0.00000 0.09820 0.09536 2.54221 A26 1.46193 -0.00055 0.00000 0.02043 0.01719 1.47912 A27 1.85480 -0.00043 0.00000 0.00780 0.00727 1.86207 A28 1.74383 0.00018 0.00000 0.01326 0.01233 1.75616 A29 1.58724 0.00029 0.00000 -0.02563 -0.02497 1.56227 A30 1.89864 -0.00061 0.00000 -0.00708 -0.00686 1.89178 A31 2.30640 0.00017 0.00000 0.00695 0.00680 2.31320 A32 1.94918 0.00048 0.00000 0.00476 0.00504 1.95422 A33 1.43100 -0.00045 0.00000 -0.00190 -0.00196 1.42904 A34 2.08786 -0.00012 0.00000 0.00195 0.00030 2.08816 A35 1.23205 0.00070 0.00000 0.01877 0.01966 1.25171 A36 1.93095 -0.00005 0.00000 0.00111 0.00111 1.93206 A37 2.33591 0.00060 0.00000 0.03253 0.03240 2.36831 A38 2.00873 -0.00058 0.00000 -0.03320 -0.03312 1.97560 A39 2.12864 0.00056 0.00000 -0.00513 -0.00542 2.12323 A40 2.13882 -0.00032 0.00000 0.00300 0.00313 2.14196 A41 2.01568 -0.00024 0.00000 0.00203 0.00212 2.01780 A42 1.99643 -0.00105 0.00000 -0.01989 -0.02018 1.97625 A43 1.91984 0.00031 0.00000 0.00344 0.00293 1.92276 A44 1.91208 0.00058 0.00000 0.00858 0.00918 1.92127 A45 1.87787 0.00029 0.00000 0.00051 0.00028 1.87815 A46 1.91495 0.00006 0.00000 0.00760 0.00801 1.92295 A47 1.83559 -0.00013 0.00000 0.00135 0.00128 1.83687 A48 1.86683 0.00003 0.00000 0.00332 0.00300 1.86983 A49 1.85893 0.00095 0.00000 0.01080 0.01054 1.86947 A50 1.86365 -0.00035 0.00000 -0.00603 -0.00648 1.85717 A51 1.89100 0.00019 0.00000 -0.00136 -0.00134 1.88966 A52 1.88991 0.00017 0.00000 0.02224 0.02214 1.91205 A53 1.89125 -0.00017 0.00000 -0.00309 -0.00286 1.88839 A54 1.89027 -0.00016 0.00000 -0.00877 -0.00944 1.88083 A55 2.03105 0.00026 0.00000 -0.00340 -0.00269 2.02837 A56 0.31848 0.00000 0.00000 0.04858 0.04520 0.36367 A57 1.67684 -0.00020 0.00000 -0.00142 -0.00823 1.66861 A58 1.41892 -0.00006 0.00000 -0.01911 -0.01860 1.40032 D1 -1.74858 -0.00029 0.00000 -0.01114 -0.01290 -1.76149 D2 2.90185 -0.00040 0.00000 -0.01119 -0.01108 2.89077 D3 0.30896 -0.00035 0.00000 -0.01753 -0.01814 0.29082 D4 0.39717 0.00011 0.00000 0.02377 0.02053 0.41771 D5 -1.23558 0.00001 0.00000 0.02372 0.02236 -1.21322 D6 2.45471 0.00006 0.00000 0.01737 0.01530 2.47001 D7 2.40981 0.00013 0.00000 -0.00226 -0.00427 2.40554 D8 0.77706 0.00003 0.00000 -0.00231 -0.00245 0.77461 D9 -1.81583 0.00008 0.00000 -0.00865 -0.00951 -1.82534 D10 -0.71376 0.00005 0.00000 -0.02570 -0.02514 -0.73890 D11 1.41182 -0.00009 0.00000 -0.03687 -0.03675 1.37507 D12 -2.86402 0.00043 0.00000 -0.01639 -0.01678 -2.88079 D13 -2.87040 -0.00060 0.00000 -0.05974 -0.05549 -2.92588 D14 -0.74482 -0.00073 0.00000 -0.07092 -0.06710 -0.81192 D15 1.26254 -0.00022 0.00000 -0.05044 -0.04713 1.21541 D16 1.39871 0.00003 0.00000 -0.02626 -0.02569 1.37301 D17 -2.75890 -0.00011 0.00000 -0.03743 -0.03731 -2.79621 D18 -0.75155 0.00041 0.00000 -0.01695 -0.01733 -0.76888 D19 0.66062 0.00036 0.00000 -0.11488 -0.11823 0.54239 D20 2.86644 0.00013 0.00000 -0.10729 -0.11091 2.75553 D21 -1.36995 -0.00031 0.00000 -0.11967 -0.12168 -1.49163 D22 0.52398 0.00006 0.00000 0.06187 0.06191 0.58589 D23 -1.44913 0.00080 0.00000 0.06193 0.06215 -1.38698 D24 2.87569 0.00024 0.00000 0.06092 0.06097 2.93666 D25 2.54426 -0.00041 0.00000 0.05552 0.05538 2.59964 D26 0.57115 0.00032 0.00000 0.05558 0.05561 0.62676 D27 -1.38721 -0.00023 0.00000 0.05457 0.05443 -1.33278 D28 -1.70482 -0.00035 0.00000 0.05319 0.05353 -1.65130 D29 2.60526 0.00038 0.00000 0.05326 0.05376 2.65901 D30 0.64689 -0.00017 0.00000 0.05224 0.05258 0.69947 D31 0.26424 -0.00011 0.00000 0.05385 0.05383 0.31806 D32 -1.85127 0.00002 0.00000 0.06453 0.06524 -1.78603 D33 2.42236 -0.00033 0.00000 0.05609 0.05673 2.47910 D34 2.34971 0.00034 0.00000 0.04613 0.04470 2.39442 D35 0.23421 0.00047 0.00000 0.05680 0.05612 0.29033 D36 -1.77535 0.00012 0.00000 0.04836 0.04761 -1.72773 D37 -2.32378 0.00012 0.00000 0.04855 0.04789 -2.27589 D38 1.84391 0.00024 0.00000 0.05923 0.05930 1.90321 D39 -0.16565 -0.00011 0.00000 0.05079 0.05079 -0.11485 D40 1.13380 0.00073 0.00000 0.02296 0.02147 1.15526 D41 -0.98701 0.00027 0.00000 0.02090 0.01978 -0.96723 D42 -3.00979 0.00024 0.00000 0.01201 0.01158 -2.99821 D43 -2.57301 0.00096 0.00000 0.06532 0.06549 -2.50752 D44 1.58936 0.00050 0.00000 0.06326 0.06381 1.65317 D45 -0.43341 0.00047 0.00000 0.05437 0.05560 -0.37781 D46 0.57514 0.00049 0.00000 0.03214 0.03140 0.60654 D47 -1.54567 0.00002 0.00000 0.03008 0.02971 -1.51595 D48 2.71475 0.00000 0.00000 0.02119 0.02151 2.73625 D49 -2.10685 0.00032 0.00000 0.03641 0.03505 -2.07180 D50 -0.20040 0.00001 0.00000 0.03674 0.03526 -0.16514 D51 1.69283 -0.00030 0.00000 0.00677 0.00625 1.69908 D52 3.07392 -0.00055 0.00000 0.02305 0.02290 3.09683 D53 -1.30281 -0.00086 0.00000 0.02338 0.02312 -1.27969 D54 0.59042 -0.00117 0.00000 -0.00659 -0.00589 0.58453 D55 0.55909 0.00024 0.00000 0.04150 0.04064 0.59973 D56 2.46554 -0.00007 0.00000 0.04182 0.04085 2.50639 D57 -1.92442 -0.00038 0.00000 0.01185 0.01184 -1.91258 D58 0.01830 -0.00001 0.00000 0.01565 0.01562 0.03391 D59 -3.13367 0.00008 0.00000 0.00373 0.00347 -3.13020 D60 -0.37207 -0.00009 0.00000 0.02506 0.02616 -0.34591 D61 2.75915 0.00001 0.00000 0.01313 0.01401 2.77316 D62 -3.11608 -0.00055 0.00000 -0.02129 -0.02004 -3.13612 D63 0.01514 -0.00045 0.00000 -0.03321 -0.03219 -0.01704 D64 0.28424 0.00045 0.00000 0.03865 0.04121 0.32546 D65 2.43377 0.00099 0.00000 0.03540 0.03735 2.47112 D66 -1.76944 0.00057 0.00000 0.03298 0.03490 -1.73455 D67 -2.10320 -0.00016 0.00000 0.07944 0.08178 -2.02142 D68 -1.47444 0.00056 0.00000 0.19521 0.19514 -1.27930 D69 0.14488 -0.00072 0.00000 -0.07658 -0.07801 0.06688 D70 -2.36360 0.00003 0.00000 0.04251 0.04009 -2.32351 D71 0.31568 0.00022 0.00000 -0.03268 -0.03344 0.28224 D72 -1.75626 0.00051 0.00000 -0.03414 -0.03312 -1.78939 D73 1.24253 0.00026 0.00000 -0.03333 -0.03283 1.20970 D74 2.17938 -0.00001 0.00000 -0.01709 -0.01908 2.16030 D75 0.10743 0.00027 0.00000 -0.01856 -0.01876 0.08867 D76 3.10623 0.00002 0.00000 -0.01775 -0.01847 3.08776 D77 -1.54651 0.00015 0.00000 -0.00714 -0.00817 -1.55468 D78 2.66473 0.00044 0.00000 -0.00861 -0.00786 2.65688 D79 -0.61966 0.00018 0.00000 -0.00780 -0.00756 -0.62722 D80 1.85322 -0.00093 0.00000 0.04742 0.04636 1.89957 D81 -0.08574 -0.00034 0.00000 0.03534 0.03524 -0.05051 D82 -2.77161 -0.00044 0.00000 0.02581 0.02514 -2.74647 D83 -1.69617 0.00048 0.00000 -0.00596 -0.00493 -1.70111 D84 -0.08250 -0.00014 0.00000 -0.00684 -0.00654 -0.08905 D85 -3.11051 -0.00004 0.00000 -0.01282 -0.01200 -3.12251 D86 -0.45567 0.00013 0.00000 -0.05369 -0.05276 -0.50843 D87 1.68282 0.00005 0.00000 -0.06212 -0.06202 1.62079 D88 -2.61226 0.00008 0.00000 -0.05642 -0.05628 -2.66854 D89 2.69561 0.00005 0.00000 -0.04256 -0.04144 2.65417 D90 -1.44909 -0.00004 0.00000 -0.05099 -0.05070 -1.49979 D91 0.53902 -0.00001 0.00000 -0.04529 -0.04496 0.49406 D92 0.03525 0.00031 0.00000 -0.03818 -0.03795 -0.00271 D93 2.06902 0.00002 0.00000 -0.04562 -0.04530 2.02372 D94 -1.99684 0.00058 0.00000 -0.03597 -0.03459 -2.03143 D95 0.02757 -0.00010 0.00000 0.02772 0.02734 0.05491 D96 -2.00604 -0.00005 0.00000 0.03401 0.03367 -1.97237 D97 2.05941 -0.00016 0.00000 0.04613 0.04506 2.10447 D98 1.20273 -0.00046 0.00000 -0.07612 -0.07686 1.12587 D99 1.39013 -0.00027 0.00000 -0.01744 -0.01782 1.37230 D100 -0.81205 -0.00005 0.00000 -0.07608 -0.07576 -0.88781 D101 -0.62465 0.00014 0.00000 -0.01740 -0.01673 -0.64138 D102 -2.94656 0.00011 0.00000 -0.06264 -0.06273 -3.00929 D103 -2.75916 0.00030 0.00000 -0.00395 -0.00370 -2.76286 Item Value Threshold Converged? Maximum Force 0.003502 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.191193 0.001800 NO RMS Displacement 0.039085 0.001200 NO Predicted change in Energy=-6.194513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616537 0.001259 1.288320 2 6 0 0.858140 -0.827913 0.075662 3 6 0 2.521785 1.467469 0.540974 4 6 0 1.160504 1.432332 1.174600 5 1 0 -0.457904 0.021332 1.546976 6 1 0 1.098065 -0.499460 2.159602 7 1 0 0.462177 2.054363 0.566567 8 1 0 1.189714 1.892996 2.181331 9 6 0 -1.014147 -0.859742 -1.035380 10 6 0 -1.620479 0.378738 -0.833424 11 1 0 3.235706 2.198842 0.909132 12 1 0 0.711522 -1.896934 0.203960 13 6 0 2.851293 0.602822 -0.423349 14 6 0 1.870946 -0.407069 -0.944282 15 1 0 1.362142 0.041860 -1.828543 16 1 0 2.408755 -1.295884 -1.336895 17 1 0 3.830232 0.594186 -0.895394 18 8 0 -1.733893 -1.833076 -0.305231 19 8 0 -2.644499 0.277014 0.092586 20 6 0 -2.784160 -1.133368 0.423435 21 1 0 -1.422619 1.381283 -1.131175 22 1 0 -0.498923 -1.286718 -1.873473 23 1 0 -3.754817 -1.479731 0.045234 24 1 0 -2.617231 -1.242388 1.504478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488771 0.000000 3 C 2.517592 2.872805 0.000000 4 C 1.535188 2.531362 1.501933 0.000000 5 H 1.105319 2.148943 3.461488 2.179181 0.000000 6 H 1.114325 2.123264 2.918175 2.169320 1.751449 7 H 2.181740 2.950472 2.141748 1.115476 2.437410 8 H 2.169025 3.456462 2.155518 1.107507 2.572971 9 C 2.966486 2.177357 4.517036 3.855738 2.784647 10 C 3.106208 2.902756 4.498072 3.588326 2.673130 11 H 3.439942 3.938113 1.086337 2.228110 4.334876 12 H 2.188149 1.086629 3.835340 3.496818 2.617440 13 C 2.878511 2.503732 1.336454 2.469877 3.895009 14 C 2.593220 1.497722 2.478603 2.894440 3.437068 15 H 3.205060 2.153257 2.998624 3.315560 3.834986 16 H 3.433130 2.149121 3.342946 3.912659 4.274284 17 H 3.930396 3.434916 2.130214 3.480634 4.968043 18 O 3.380637 2.806077 5.451647 4.607637 2.915072 19 O 3.484276 3.672823 5.320595 4.121112 2.638526 20 C 3.687837 3.671594 5.910264 4.765232 2.829690 21 H 3.452040 3.396890 4.285071 3.462908 3.154780 22 H 3.591667 2.418935 4.747608 4.408818 3.662261 23 H 4.779888 4.658880 6.951797 5.823741 3.921486 24 H 3.471402 3.780411 5.889070 4.640498 2.502296 6 7 8 9 10 6 H 0.000000 7 H 3.076382 0.000000 8 H 2.394310 1.778429 0.000000 9 C 3.846966 3.638375 4.773028 0.000000 10 C 4.137622 3.017474 4.390775 1.393649 0.000000 11 H 3.662516 2.798336 2.428603 5.585455 5.470997 12 H 2.434519 3.975727 4.301422 2.364247 3.419514 13 C 3.310660 2.965599 3.348096 4.177954 4.496123 14 C 3.199997 3.213400 3.940029 2.921810 3.580479 15 H 4.033369 3.255250 4.419901 2.662469 3.162242 16 H 3.818074 4.317000 4.902339 3.463725 4.392331 17 H 4.241910 3.951360 4.257403 5.059793 5.455319 18 O 3.984208 4.549169 5.349213 1.413695 2.276834 19 O 4.345371 3.610411 4.655689 2.285295 1.384363 20 C 4.299742 4.552013 5.295352 2.309970 2.284801 21 H 4.551951 2.624466 4.249568 2.279960 1.064378 22 H 4.408610 4.247391 5.422500 1.072457 2.261269 23 H 5.383488 5.526721 6.355044 3.010546 2.963334 24 H 3.845068 4.607710 4.978111 3.027735 3.014523 11 12 13 14 15 11 H 0.000000 12 H 4.862525 0.000000 13 C 2.114369 3.349763 0.000000 14 C 3.476850 2.209620 1.500777 0.000000 15 H 3.956978 2.883279 2.122928 1.114601 0.000000 16 H 4.235752 2.369830 2.153019 1.110575 1.768241 17 H 2.486906 4.140122 1.086841 2.200842 2.695793 18 O 6.513674 2.498681 5.193407 3.928962 3.926996 19 O 6.239950 4.000167 5.529564 4.683195 4.449630 20 C 6.897703 3.584829 5.957326 4.905932 4.862549 21 H 5.150849 4.133261 4.401516 3.752426 3.167849 22 H 5.817170 2.480578 4.110617 2.693224 2.287072 23 H 7.946422 4.488590 6.942427 5.811967 5.657698 24 H 6.815671 3.633232 6.084905 5.180532 5.347310 16 17 18 19 20 16 H 0.000000 17 H 2.405802 0.000000 18 O 4.302841 6.099129 0.000000 19 O 5.482044 6.557351 2.332369 0.000000 20 C 5.485576 6.962323 1.457260 1.455385 0.000000 21 H 4.678565 5.316725 3.333344 2.051827 3.254855 22 H 2.956787 4.820375 2.069552 3.303657 3.243704 23 H 6.319312 7.919526 2.081301 2.078750 1.097806 24 H 5.773803 7.120546 2.098629 2.074311 1.099275 21 22 23 24 21 H 0.000000 22 H 2.919324 0.000000 23 H 3.874079 3.784117 0.000000 24 H 3.906074 3.987449 1.865430 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722724 0.732641 0.985842 2 6 0 0.607962 -0.717344 0.668331 3 6 0 2.949933 0.709310 -0.187729 4 6 0 1.692225 1.489664 0.067264 5 1 0 -0.269380 1.219863 0.977288 6 1 0 1.069122 0.836527 2.039851 7 1 0 1.196572 1.706077 -0.908328 8 1 0 1.930823 2.472447 0.518683 9 6 0 -1.238665 -0.959632 -0.459565 10 6 0 -1.398170 0.197579 -1.219617 11 1 0 3.883282 1.259684 -0.265676 12 1 0 0.131656 -1.326421 1.431824 13 6 0 2.921998 -0.623448 -0.283033 14 6 0 1.637581 -1.393352 -0.183766 15 1 0 1.247877 -1.533955 -1.218511 16 1 0 1.833735 -2.418309 0.196186 17 1 0 3.814478 -1.218933 -0.456527 18 8 0 -2.188117 -0.939832 0.587661 19 8 0 -2.340947 1.033535 -0.646199 20 6 0 -2.908618 0.323087 0.490093 21 1 0 -0.905419 0.633153 -2.056499 22 1 0 -0.941902 -1.958510 -0.713218 23 1 0 -3.960478 0.102789 0.265959 24 1 0 -2.719662 0.924944 1.390354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3178693 0.6934168 0.6279856 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 373.1569680556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005774 -0.000741 -0.002737 Ang= 0.74 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0420 S= 0.6367 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.382649507226E-01 A.U. after 23 cycles NFock= 22 Conv=0.65D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0503 S= 0.6403 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0503, after 0.7544 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002827507 -0.000300519 0.001670059 2 6 -0.001306638 -0.004049689 -0.000711559 3 6 0.000599082 -0.002296206 0.001109859 4 6 0.000836324 0.005583691 0.000093687 5 1 -0.002418510 0.000832033 -0.000871181 6 1 0.000946459 -0.000150286 -0.000307419 7 1 0.001623272 -0.001448702 0.001363266 8 1 -0.000382566 0.000839374 -0.000513524 9 6 -0.003401805 0.000884217 0.000956824 10 6 0.002705413 -0.000923907 -0.001138635 11 1 -0.002472980 0.001459163 0.001373048 12 1 -0.000326428 -0.000151229 -0.000343169 13 6 0.000361525 0.000423871 -0.001691725 14 6 -0.000891964 -0.000664908 -0.001191354 15 1 -0.000203326 -0.000090188 0.000111088 16 1 -0.000037496 0.000024181 0.000246749 17 1 -0.000073028 0.000044726 0.000212556 18 8 -0.001540489 0.002232466 0.000537838 19 8 -0.000896108 0.001791676 0.000917057 20 6 0.001892179 -0.002413204 0.000103713 21 1 0.000984694 -0.000279264 -0.000910748 22 1 0.000288421 0.000226258 0.000479125 23 1 0.000034885 -0.000578105 0.000112407 24 1 0.000851578 -0.000995450 -0.001607962 ------------------------------------------------------------------- Cartesian Forces: Max 0.005583691 RMS 0.001453853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003238733 RMS 0.000705210 Search for a saddle point. Step number 33 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 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 0 0 Eigenvalues --- -0.05694 -0.00124 0.00134 0.00160 0.00413 Eigenvalues --- 0.00589 0.00787 0.00981 0.01164 0.01378 Eigenvalues --- 0.01433 0.01600 0.01805 0.01825 0.02012 Eigenvalues --- 0.02218 0.02395 0.02540 0.02673 0.02894 Eigenvalues --- 0.03083 0.03175 0.03316 0.03497 0.03638 Eigenvalues --- 0.03922 0.04139 0.04260 0.04581 0.04700 Eigenvalues --- 0.05146 0.05440 0.05753 0.06233 0.06328 Eigenvalues --- 0.06889 0.07514 0.08158 0.10128 0.10427 Eigenvalues --- 0.11003 0.14154 0.18011 0.19230 0.21442 Eigenvalues --- 0.21717 0.22607 0.22880 0.24787 0.25118 Eigenvalues --- 0.25435 0.25829 0.26053 0.26308 0.26397 Eigenvalues --- 0.27287 0.27846 0.28148 0.29929 0.30380 Eigenvalues --- 0.31751 0.32221 0.33017 0.38157 0.44603 Eigenvalues --- 0.56130 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.81480 0.18603 0.13248 -0.12175 0.11444 D77 A33 D70 A27 D6 1 0.10539 0.09512 -0.09347 -0.09227 -0.09191 RFO step: Lambda0=7.449235616D-06 Lambda=-1.57125611D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.04072507 RMS(Int)= 0.00321304 Iteration 2 RMS(Cart)= 0.00287816 RMS(Int)= 0.00118867 Iteration 3 RMS(Cart)= 0.00001120 RMS(Int)= 0.00118859 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00118859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81337 0.00192 0.00000 0.01312 0.01204 2.82541 R2 2.90108 0.00196 0.00000 0.00908 0.00931 2.91040 R3 2.08875 0.00126 0.00000 0.01395 0.01439 2.10314 R4 2.10577 0.00024 0.00000 -0.00035 -0.00035 2.10542 R5 4.11461 0.00021 0.00000 -0.01926 -0.02055 4.09406 R6 2.05343 0.00015 0.00000 -0.00214 -0.00214 2.05129 R7 2.83028 -0.00010 0.00000 0.00450 0.00462 2.83490 R8 2.83824 -0.00171 0.00000 -0.00998 -0.00964 2.82860 R9 8.50013 -0.00059 0.00000 -0.12434 -0.12437 8.37576 R10 2.05288 -0.00018 0.00000 -0.00071 -0.00071 2.05217 R11 2.52553 0.00248 0.00000 0.00502 0.00519 2.53072 R12 2.10794 -0.00238 0.00000 -0.02148 -0.02129 2.08666 R13 2.09289 -0.00013 0.00000 -0.00248 -0.00248 2.09041 R14 4.72865 -0.00049 0.00000 -0.05608 -0.05546 4.67320 R15 8.70731 0.00060 0.00000 -0.21541 -0.21641 8.49090 R16 2.63361 -0.00171 0.00000 -0.00937 -0.00962 2.62400 R17 2.67150 -0.00135 0.00000 -0.00697 -0.00661 2.66489 R18 2.02665 -0.00033 0.00000 0.00052 0.00052 2.02717 R19 2.61607 0.00147 0.00000 0.01025 0.01116 2.62723 R20 2.01138 0.00017 0.00000 -0.00025 -0.00025 2.01114 R21 2.83606 0.00203 0.00000 0.01124 0.01133 2.84739 R22 2.05383 -0.00016 0.00000 -0.00176 -0.00176 2.05208 R23 2.10629 -0.00003 0.00000 0.00063 0.00063 2.10692 R24 2.09868 -0.00012 0.00000 -0.00294 -0.00294 2.09574 R25 2.75382 -0.00324 0.00000 -0.01708 -0.01752 2.73631 R26 2.75028 0.00165 0.00000 0.01567 0.01722 2.76750 R27 2.07455 0.00011 0.00000 0.00101 0.00101 2.07556 R28 2.07733 -0.00112 0.00000 -0.00516 -0.00305 2.07427 A1 1.98377 0.00140 0.00000 0.01117 0.01087 1.99464 A2 1.93743 -0.00130 0.00000 -0.01699 -0.01947 1.91796 A3 1.89282 -0.00025 0.00000 -0.00881 -0.00886 1.88396 A4 1.92286 -0.00045 0.00000 -0.00331 -0.00319 1.91967 A5 1.90041 -0.00018 0.00000 -0.00750 -0.00709 1.89332 A6 1.81857 0.00074 0.00000 0.02675 0.02945 1.84802 A7 1.85900 0.00048 0.00000 0.01587 0.01410 1.87310 A8 2.01513 0.00043 0.00000 0.00777 0.00828 2.02341 A9 2.10359 -0.00089 0.00000 -0.02582 -0.02633 2.07726 A10 1.50058 0.00028 0.00000 0.00666 0.00584 1.50642 A11 1.81120 -0.00045 0.00000 0.00206 0.00408 1.81529 A12 2.03542 0.00042 0.00000 0.00757 0.00768 2.04309 A13 0.77929 0.00088 0.00000 0.00914 0.00803 0.78732 A14 2.05829 -0.00162 0.00000 -0.02234 -0.02095 2.03735 A15 2.10916 0.00024 0.00000 -0.00343 -0.00408 2.10508 A16 2.62946 -0.00093 0.00000 -0.03694 -0.03633 2.59313 A17 1.42021 -0.00076 0.00000 -0.00304 -0.00268 1.41753 A18 2.11539 0.00140 0.00000 0.02610 0.02528 2.14068 A19 1.95434 -0.00101 0.00000 -0.01709 -0.01667 1.93767 A20 1.91598 -0.00035 0.00000 -0.00641 -0.00712 1.90887 A21 1.90683 0.00087 0.00000 0.01311 0.01419 1.92102 A22 1.90118 0.00059 0.00000 0.00861 0.00852 1.90970 A23 1.92821 0.00035 0.00000 0.01311 0.01316 1.94137 A24 1.85464 -0.00043 0.00000 -0.01113 -0.01198 1.84266 A25 2.54221 -0.00076 0.00000 0.06919 0.06457 2.60678 A26 1.47912 0.00067 0.00000 0.05231 0.04995 1.52907 A27 1.86207 0.00000 0.00000 -0.00565 -0.00634 1.85573 A28 1.75616 -0.00038 0.00000 0.01083 0.01046 1.76663 A29 1.56227 -0.00011 0.00000 -0.01238 -0.01217 1.55010 A30 1.89178 0.00076 0.00000 0.01068 0.01086 1.90263 A31 2.31320 -0.00031 0.00000 -0.00004 0.00028 2.31348 A32 1.95422 -0.00024 0.00000 -0.00561 -0.00579 1.94843 A33 1.42904 0.00104 0.00000 0.03624 0.03666 1.46570 A34 2.08816 -0.00069 0.00000 -0.01938 -0.02164 2.06652 A35 1.25171 -0.00064 0.00000 -0.01433 -0.01314 1.23858 A36 1.93206 -0.00062 0.00000 -0.00782 -0.00796 1.92410 A37 2.36831 0.00002 0.00000 -0.00251 -0.00249 2.36582 A38 1.97560 0.00059 0.00000 0.01226 0.01220 1.98780 A39 2.12323 0.00044 0.00000 0.00292 0.00287 2.12609 A40 2.14196 -0.00036 0.00000 -0.00239 -0.00235 2.13960 A41 2.01780 -0.00008 0.00000 -0.00046 -0.00044 2.01736 A42 1.97625 -0.00038 0.00000 0.00631 0.00683 1.98308 A43 1.92276 0.00004 0.00000 -0.00585 -0.00637 1.91639 A44 1.92127 -0.00009 0.00000 0.00000 0.00018 1.92144 A45 1.87815 0.00001 0.00000 -0.00931 -0.00963 1.86852 A46 1.92295 0.00040 0.00000 0.00433 0.00428 1.92724 A47 1.83687 0.00006 0.00000 0.00411 0.00420 1.84106 A48 1.86983 0.00078 0.00000 0.00095 0.00144 1.87127 A49 1.86947 -0.00090 0.00000 -0.00452 -0.00465 1.86482 A50 1.85717 -0.00001 0.00000 0.00030 -0.00015 1.85702 A51 1.88966 -0.00026 0.00000 0.00148 0.00160 1.89126 A52 1.91205 0.00010 0.00000 -0.01156 -0.01196 1.90009 A53 1.88839 0.00033 0.00000 0.00160 0.00155 1.88993 A54 1.88083 0.00003 0.00000 0.00856 0.00889 1.88972 A55 2.02837 -0.00017 0.00000 -0.00014 0.00018 2.02855 A56 0.36367 -0.00038 0.00000 0.05415 0.05147 0.41514 A57 1.66861 0.00054 0.00000 0.02553 0.02203 1.69064 A58 1.40032 0.00059 0.00000 -0.00619 -0.00642 1.39390 D1 -1.76149 0.00118 0.00000 0.05929 0.05797 -1.70351 D2 2.89077 0.00047 0.00000 0.04122 0.04130 2.93208 D3 0.29082 0.00040 0.00000 0.05846 0.05779 0.34861 D4 0.41771 0.00062 0.00000 0.04988 0.04646 0.46417 D5 -1.21322 -0.00009 0.00000 0.03181 0.02980 -1.18343 D6 2.47001 -0.00016 0.00000 0.04904 0.04628 2.51629 D7 2.40554 0.00067 0.00000 0.06782 0.06628 2.47182 D8 0.77461 -0.00004 0.00000 0.04975 0.04961 0.82422 D9 -1.82534 -0.00011 0.00000 0.06698 0.06610 -1.75925 D10 -0.73890 -0.00052 0.00000 -0.05298 -0.05255 -0.79145 D11 1.37507 -0.00069 0.00000 -0.05784 -0.05748 1.31758 D12 -2.88079 -0.00090 0.00000 -0.06736 -0.06791 -2.94870 D13 -2.92588 0.00050 0.00000 -0.03623 -0.03234 -2.95822 D14 -0.81192 0.00034 0.00000 -0.04108 -0.03727 -0.84919 D15 1.21541 0.00012 0.00000 -0.05061 -0.04769 1.16772 D16 1.37301 -0.00004 0.00000 -0.06221 -0.06181 1.31120 D17 -2.79621 -0.00020 0.00000 -0.06707 -0.06675 -2.86295 D18 -0.76888 -0.00042 0.00000 -0.07659 -0.07717 -0.84605 D19 0.54239 -0.00030 0.00000 -0.15462 -0.15628 0.38611 D20 2.75553 0.00022 0.00000 -0.15522 -0.15885 2.59668 D21 -1.49163 0.00020 0.00000 -0.15110 -0.15263 -1.64426 D22 0.58589 -0.00012 0.00000 0.05283 0.05176 0.63765 D23 -1.38698 -0.00079 0.00000 0.03861 0.03775 -1.34924 D24 2.93666 -0.00050 0.00000 0.04606 0.04546 2.98212 D25 2.59964 0.00044 0.00000 0.06391 0.06323 2.66287 D26 0.62676 -0.00023 0.00000 0.04969 0.04921 0.67598 D27 -1.33278 0.00006 0.00000 0.05714 0.05693 -1.27585 D28 -1.65130 0.00092 0.00000 0.07339 0.07276 -1.57853 D29 2.65901 0.00025 0.00000 0.05917 0.05875 2.71776 D30 0.69947 0.00054 0.00000 0.06662 0.06646 0.76593 D31 0.31806 -0.00026 0.00000 -0.03099 -0.03080 0.28726 D32 -1.78603 -0.00004 0.00000 -0.01915 -0.01852 -1.80455 D33 2.47910 -0.00008 0.00000 -0.02073 -0.02001 2.45909 D34 2.39442 -0.00053 0.00000 -0.02419 -0.02509 2.36933 D35 0.29033 -0.00031 0.00000 -0.01235 -0.01281 0.27752 D36 -1.72773 -0.00035 0.00000 -0.01394 -0.01430 -1.74203 D37 -2.27589 -0.00032 0.00000 -0.01346 -0.01415 -2.29004 D38 1.90321 -0.00010 0.00000 -0.00162 -0.00187 1.90134 D39 -0.11485 -0.00015 0.00000 -0.00321 -0.00336 -0.11821 D40 1.15526 -0.00080 0.00000 0.04065 0.03865 1.19392 D41 -0.96723 -0.00010 0.00000 0.05395 0.05261 -0.91462 D42 -2.99821 -0.00013 0.00000 0.05492 0.05450 -2.94371 D43 -2.50752 -0.00108 0.00000 0.00050 -0.00081 -2.50833 D44 1.65317 -0.00039 0.00000 0.01380 0.01315 1.66632 D45 -0.37781 -0.00042 0.00000 0.01477 0.01504 -0.36277 D46 0.60654 -0.00017 0.00000 0.01459 0.01349 0.62004 D47 -1.51595 0.00053 0.00000 0.02790 0.02745 -1.48850 D48 2.73625 0.00050 0.00000 0.02887 0.02934 2.76560 D49 -2.07180 -0.00004 0.00000 0.06364 0.06244 -2.00936 D50 -0.16514 -0.00021 0.00000 0.07374 0.07189 -0.09325 D51 1.69908 0.00028 0.00000 0.08428 0.08370 1.78278 D52 3.09683 0.00056 0.00000 0.03092 0.03157 3.12840 D53 -1.27969 0.00039 0.00000 0.04103 0.04102 -1.23867 D54 0.58453 0.00087 0.00000 0.05156 0.05283 0.63736 D55 0.59973 0.00050 0.00000 0.04071 0.04006 0.63979 D56 2.50639 0.00033 0.00000 0.05082 0.04951 2.55590 D57 -1.91258 0.00082 0.00000 0.06135 0.06132 -1.85126 D58 0.03391 -0.00018 0.00000 0.00619 0.00604 0.03995 D59 -3.13020 -0.00032 0.00000 0.01044 0.01025 -3.11995 D60 -0.34591 -0.00017 0.00000 -0.01470 -0.01388 -0.35979 D61 2.77316 -0.00031 0.00000 -0.01045 -0.00967 2.76349 D62 -3.13612 0.00072 0.00000 0.01996 0.02044 -3.11567 D63 -0.01704 0.00058 0.00000 0.02421 0.02466 0.00761 D64 0.32546 -0.00025 0.00000 0.03135 0.03374 0.35920 D65 2.47112 -0.00134 0.00000 0.01162 0.01403 2.48515 D66 -1.73455 -0.00085 0.00000 0.02543 0.02733 -1.70721 D67 -2.02142 0.00015 0.00000 0.12761 0.12912 -1.89230 D68 -1.27930 -0.00075 0.00000 0.16316 0.16447 -1.11482 D69 0.06688 0.00068 0.00000 -0.04618 -0.04920 0.01767 D70 -2.32351 -0.00037 0.00000 -0.01133 -0.01446 -2.33797 D71 0.28224 -0.00037 0.00000 -0.02237 -0.02397 0.25827 D72 -1.78939 0.00002 0.00000 -0.01407 -0.01344 -1.80283 D73 1.20970 -0.00004 0.00000 0.00570 0.00572 1.21542 D74 2.16030 -0.00049 0.00000 -0.00811 -0.01036 2.14993 D75 0.08867 -0.00010 0.00000 0.00019 0.00016 0.08883 D76 3.08776 -0.00016 0.00000 0.01996 0.01932 3.10708 D77 -1.55468 -0.00004 0.00000 0.00167 0.00018 -1.55450 D78 2.65688 0.00035 0.00000 0.00997 0.01071 2.66758 D79 -0.62722 0.00029 0.00000 0.02974 0.02987 -0.59735 D80 1.89957 0.00004 0.00000 0.00879 0.00795 1.90752 D81 -0.05051 -0.00005 0.00000 0.00678 0.00665 -0.04386 D82 -2.74647 -0.00029 0.00000 -0.00151 -0.00237 -2.74884 D83 -1.70111 -0.00041 0.00000 -0.03861 -0.03764 -1.73875 D84 -0.08905 0.00022 0.00000 -0.00681 -0.00653 -0.09558 D85 -3.12251 0.00030 0.00000 -0.02092 -0.02029 3.14039 D86 -0.50843 -0.00017 0.00000 -0.00717 -0.00640 -0.51483 D87 1.62079 -0.00036 0.00000 -0.01707 -0.01686 1.60393 D88 -2.66854 -0.00008 0.00000 -0.01506 -0.01499 -2.68353 D89 2.65417 -0.00004 0.00000 -0.01110 -0.01031 2.64386 D90 -1.49979 -0.00023 0.00000 -0.02100 -0.02077 -1.52056 D91 0.49406 0.00005 0.00000 -0.01900 -0.01890 0.47517 D92 -0.00271 0.00008 0.00000 -0.01151 -0.01121 -0.01392 D93 2.02372 0.00033 0.00000 -0.00878 -0.00870 2.01502 D94 -2.03143 0.00001 0.00000 -0.01591 -0.01554 -2.04697 D95 0.05491 -0.00018 0.00000 0.01140 0.01106 0.06597 D96 -1.97237 -0.00004 0.00000 0.00875 0.00851 -1.96386 D97 2.10447 -0.00006 0.00000 0.00238 0.00149 2.10596 D98 1.12587 0.00047 0.00000 -0.02606 -0.02597 1.09990 D99 1.37230 -0.00006 0.00000 0.01975 0.01912 1.39142 D100 -0.88781 0.00041 0.00000 -0.02504 -0.02431 -0.91212 D101 -0.64138 -0.00011 0.00000 0.02077 0.02078 -0.62059 D102 -3.00929 0.00007 0.00000 -0.03365 -0.03340 -3.04269 D103 -2.76286 -0.00045 0.00000 0.01215 0.01169 -2.75117 Item Value Threshold Converged? Maximum Force 0.003239 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.204382 0.001800 NO RMS Displacement 0.042139 0.001200 NO Predicted change in Energy=-9.271061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651075 -0.043662 1.299841 2 6 0 0.859822 -0.863157 0.066833 3 6 0 2.485700 1.483434 0.545921 4 6 0 1.131551 1.414673 1.179998 5 1 0 -0.422209 -0.067714 1.593283 6 1 0 1.206219 -0.530965 2.133903 7 1 0 0.411358 1.988657 0.570779 8 1 0 1.130175 1.897737 2.175144 9 6 0 -1.013221 -0.879115 -1.021793 10 6 0 -1.572132 0.381056 -0.855396 11 1 0 3.161559 2.247192 0.919011 12 1 0 0.722582 -1.934013 0.179690 13 6 0 2.830021 0.624100 -0.421779 14 6 0 1.865934 -0.407272 -0.948254 15 1 0 1.342377 0.049436 -1.820251 16 1 0 2.416666 -1.278870 -1.356832 17 1 0 3.809796 0.632361 -0.889942 18 8 0 -1.757587 -1.814292 -0.273449 19 8 0 -2.602662 0.330994 0.076459 20 6 0 -2.787418 -1.078219 0.429633 21 1 0 -1.343541 1.364152 -1.192874 22 1 0 -0.505621 -1.344759 -1.844152 23 1 0 -3.765442 -1.403272 0.049948 24 1 0 -2.626153 -1.186270 1.509991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495144 0.000000 3 C 2.503251 2.894736 0.000000 4 C 1.540117 2.549800 1.496831 0.000000 5 H 1.112935 2.146249 3.458174 2.186880 0.000000 6 H 1.114140 2.122056 2.866455 2.168183 1.777258 7 H 2.172398 2.930516 2.135126 1.104212 2.443156 8 H 2.182824 3.484337 2.159505 1.106195 2.571275 9 C 2.976213 2.166484 4.503534 3.835283 2.801123 10 C 3.125393 2.883222 4.432260 3.538516 2.742216 11 H 3.419879 3.962130 1.085960 2.209556 4.319355 12 H 2.198472 1.085497 3.862855 3.518745 2.606120 13 C 2.856166 2.516417 1.339199 2.464852 3.887940 14 C 2.581090 1.500165 2.488260 2.896249 3.436613 15 H 3.197114 2.150993 2.993711 3.303001 3.844438 16 H 3.420667 2.150209 3.354930 3.916912 4.269577 17 H 3.902522 3.443013 2.130553 3.474142 4.956448 18 O 3.378168 2.805580 5.436161 4.570103 2.884173 19 O 3.496260 3.662633 5.238315 4.041844 2.685907 20 C 3.694699 3.671544 5.863562 4.704878 2.823015 21 H 3.489135 3.376770 4.207223 3.429162 3.265236 22 H 3.593813 2.397549 4.760161 4.409114 3.667937 23 H 4.787107 4.656724 6.903321 5.761803 3.916990 24 H 3.477059 3.786704 5.847033 4.581936 2.472949 6 7 8 9 10 6 H 0.000000 7 H 3.069797 0.000000 8 H 2.430242 1.760384 0.000000 9 C 3.873698 3.576287 4.746099 0.000000 10 C 4.181737 2.924481 4.334392 1.388560 0.000000 11 H 3.607974 2.784190 2.413816 5.565008 5.388768 12 H 2.453853 3.954383 4.339386 2.359955 3.420038 13 C 3.240743 2.949087 3.354941 4.170154 4.430129 14 C 3.154396 3.188061 3.950952 2.918490 3.528510 15 H 3.998842 3.216271 4.407315 2.654918 3.087925 16 H 3.769585 4.291116 4.921457 3.469320 4.349402 17 H 4.156390 3.939877 4.263367 5.056031 5.387903 18 O 4.028202 4.458639 5.302257 1.410197 2.278729 19 O 4.414025 3.475128 4.559959 2.279659 1.390270 20 C 4.376432 4.433714 5.220216 2.300881 2.292968 21 H 4.600020 2.565180 4.212782 2.273901 1.064248 22 H 4.406538 4.217156 5.417043 1.072734 2.256884 23 H 5.460879 5.405748 6.275364 2.999682 2.968852 24 H 3.937736 4.493190 4.905459 3.017585 3.026966 11 12 13 14 15 11 H 0.000000 12 H 4.896701 0.000000 13 C 2.131212 3.368531 0.000000 14 C 3.494497 2.215953 1.506774 0.000000 15 H 3.955138 2.884091 2.121096 1.114932 0.000000 16 H 4.262328 2.379082 2.160204 1.109019 1.770099 17 H 2.510020 4.154670 1.085912 2.205184 2.700636 18 O 6.489654 2.524066 5.197490 3.945247 3.933937 19 O 6.132532 4.024694 5.463350 4.643644 4.386356 20 C 6.832875 3.621457 5.931139 4.899227 4.836196 21 H 5.053291 4.126826 4.308235 3.674033 3.055526 22 H 5.829700 2.439599 4.126265 2.702923 2.315049 23 H 7.878103 4.521159 6.916133 5.805241 5.630082 24 H 6.755408 3.680061 6.064570 5.179638 5.326041 16 17 18 19 20 16 H 0.000000 17 H 2.410727 0.000000 18 O 4.345662 6.112441 0.000000 19 O 5.462567 6.491870 2.332132 0.000000 20 C 5.505833 6.941945 1.447991 1.464496 0.000000 21 H 4.599087 5.213845 3.334559 2.064947 3.268407 22 H 2.963374 4.841730 2.062762 3.300678 3.232296 23 H 6.341369 7.900091 2.074851 2.088167 1.098340 24 H 5.801488 7.105529 2.080739 2.087500 1.097658 21 22 23 24 21 H 0.000000 22 H 2.909377 0.000000 23 H 3.881861 3.770606 0.000000 24 H 3.931313 3.971404 1.864616 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739044 0.689961 1.034781 2 6 0 0.597688 -0.755682 0.680393 3 6 0 2.916871 0.737078 -0.198555 4 6 0 1.653874 1.487941 0.087009 5 1 0 -0.265044 1.167286 1.085697 6 1 0 1.158450 0.751349 2.065140 7 1 0 1.120090 1.682028 -0.859927 8 1 0 1.868648 2.484445 0.516568 9 6 0 -1.244409 -0.967995 -0.439988 10 6 0 -1.357957 0.172320 -1.224137 11 1 0 3.823649 1.326323 -0.297823 12 1 0 0.131192 -1.385198 1.431656 13 6 0 2.907128 -0.597730 -0.306468 14 6 0 1.632644 -1.394165 -0.198071 15 1 0 1.230945 -1.510776 -1.231567 16 1 0 1.848331 -2.423573 0.153672 17 1 0 3.807059 -1.176018 -0.493318 18 8 0 -2.202183 -0.912075 0.593548 19 8 0 -2.290838 1.043789 -0.673566 20 6 0 -2.896107 0.352476 0.466822 21 1 0 -0.847067 0.566296 -2.070539 22 1 0 -0.964562 -1.978695 -0.665659 23 1 0 -3.948056 0.147329 0.226673 24 1 0 -2.712126 0.950277 1.368841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2959188 0.7014886 0.6365361 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 373.6295912084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002104 0.000718 0.000340 Ang= -0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0503 S= 0.6403 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.384701024984E-01 A.U. after 22 cycles NFock= 21 Conv=0.93D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0390 S= 0.6353 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0390, after 0.7542 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001598352 -0.001701416 0.000874288 2 6 0.001717125 0.001810818 0.001558160 3 6 0.002277612 -0.002871426 -0.002290905 4 6 -0.001487904 -0.001547478 0.001424699 5 1 0.001937302 0.000830473 -0.000236035 6 1 -0.000761383 0.000016966 0.000059430 7 1 -0.001923582 0.001926327 -0.002099913 8 1 0.000277475 -0.000572762 0.000372526 9 6 0.002395585 -0.001796489 -0.001736531 10 6 -0.002686293 0.000820156 0.002420695 11 1 -0.000232889 -0.000030263 -0.000083113 12 1 -0.000159400 0.000211536 0.000147842 13 6 -0.001392194 0.000414987 0.000792434 14 6 -0.000326411 0.001584348 -0.000080025 15 1 0.000092968 -0.000426608 -0.000163081 16 1 0.000495465 0.000113611 0.000262919 17 1 -0.000122734 0.000071719 -0.000239888 18 8 0.000654610 -0.000919991 -0.001299855 19 8 0.000495728 -0.001487496 -0.000053793 20 6 -0.000283973 0.002766521 0.000882351 21 1 0.000283096 -0.000228889 0.000114807 22 1 0.000268923 0.000089738 -0.000390373 23 1 -0.000022411 0.000360952 0.000227100 24 1 0.000101636 0.000564665 -0.000463740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002871426 RMS 0.001205007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003120493 RMS 0.000551109 Search for a saddle point. Step number 34 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 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 0 0 0 Eigenvalues --- -0.05701 -0.00100 0.00123 0.00172 0.00406 Eigenvalues --- 0.00589 0.00786 0.00985 0.01169 0.01383 Eigenvalues --- 0.01447 0.01605 0.01816 0.01862 0.02053 Eigenvalues --- 0.02266 0.02447 0.02555 0.02676 0.02905 Eigenvalues --- 0.03109 0.03185 0.03343 0.03514 0.03651 Eigenvalues --- 0.03935 0.04163 0.04284 0.04584 0.04733 Eigenvalues --- 0.05156 0.05526 0.05805 0.06276 0.06344 Eigenvalues --- 0.06895 0.07567 0.08210 0.10128 0.10501 Eigenvalues --- 0.11074 0.14196 0.18353 0.19375 0.21485 Eigenvalues --- 0.21868 0.22624 0.22999 0.24770 0.25135 Eigenvalues --- 0.25452 0.25862 0.26074 0.26309 0.26408 Eigenvalues --- 0.27296 0.27933 0.28185 0.29971 0.30448 Eigenvalues --- 0.31781 0.32257 0.33099 0.38227 0.44769 Eigenvalues --- 0.56245 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.81508 0.18420 0.13327 -0.12080 0.11457 D77 D70 A33 A27 D6 1 0.10600 -0.09469 0.09459 -0.09102 -0.09074 RFO step: Lambda0=1.507176253D-06 Lambda=-1.28615207D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.03204173 RMS(Int)= 0.00105433 Iteration 2 RMS(Cart)= 0.00091992 RMS(Int)= 0.00031171 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00031171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82541 -0.00087 0.00000 -0.00876 -0.00878 2.81663 R2 2.91040 -0.00060 0.00000 -0.00373 -0.00395 2.90645 R3 2.10314 -0.00175 0.00000 -0.00548 -0.00558 2.09756 R4 2.10542 -0.00034 0.00000 -0.00083 -0.00083 2.10459 R5 4.09406 0.00011 0.00000 -0.01192 -0.01215 4.08191 R6 2.05129 -0.00017 0.00000 0.00115 0.00115 2.05244 R7 2.83490 0.00006 0.00000 0.00012 0.00014 2.83504 R8 2.82860 0.00186 0.00000 0.01408 0.01430 2.84290 R9 8.37576 -0.00057 0.00000 -0.12620 -0.12648 8.24927 R10 2.05217 -0.00019 0.00000 -0.00064 -0.00064 2.05153 R11 2.53072 -0.00240 0.00000 -0.00362 -0.00344 2.52728 R12 2.08666 0.00312 0.00000 0.01752 0.01746 2.10412 R13 2.09041 0.00008 0.00000 -0.00105 -0.00105 2.08935 R14 4.67320 0.00016 0.00000 -0.15358 -0.15376 4.51944 R15 8.49090 -0.00090 0.00000 -0.20339 -0.20292 8.28798 R16 2.62400 0.00151 0.00000 0.00884 0.00852 2.63252 R17 2.66489 -0.00017 0.00000 -0.00101 -0.00091 2.66398 R18 2.02717 0.00039 0.00000 0.00009 0.00009 2.02726 R19 2.62723 -0.00091 0.00000 -0.00753 -0.00767 2.61956 R20 2.01114 -0.00019 0.00000 -0.00052 -0.00052 2.01062 R21 2.84739 -0.00183 0.00000 -0.00605 -0.00584 2.84155 R22 2.05208 -0.00001 0.00000 0.00096 0.00096 2.05304 R23 2.10692 -0.00009 0.00000 -0.00114 -0.00114 2.10577 R24 2.09574 0.00006 0.00000 0.00292 0.00292 2.09866 R25 2.73631 0.00217 0.00000 0.00253 0.00238 2.73869 R26 2.76750 -0.00166 0.00000 -0.00376 -0.00369 2.76380 R27 2.07556 -0.00017 0.00000 -0.00039 -0.00039 2.07517 R28 2.07427 -0.00032 0.00000 0.00070 0.00095 2.07523 A1 1.99464 -0.00094 0.00000 -0.01805 -0.01787 1.97677 A2 1.91796 0.00091 0.00000 0.01175 0.01155 1.92952 A3 1.88396 0.00013 0.00000 0.00395 0.00361 1.88757 A4 1.91967 -0.00027 0.00000 -0.00229 -0.00266 1.91701 A5 1.89332 0.00038 0.00000 0.00941 0.00956 1.90288 A6 1.84802 -0.00016 0.00000 -0.00367 -0.00303 1.84498 A7 1.87310 -0.00010 0.00000 -0.01776 -0.01774 1.85536 A8 2.02341 -0.00032 0.00000 -0.00028 -0.00009 2.02332 A9 2.07726 0.00065 0.00000 0.01009 0.00968 2.08694 A10 1.50642 -0.00010 0.00000 0.00663 0.00626 1.51268 A11 1.81529 -0.00031 0.00000 0.00141 0.00195 1.81724 A12 2.04309 -0.00012 0.00000 -0.00495 -0.00481 2.03828 A13 0.78732 -0.00023 0.00000 -0.02281 -0.02326 0.76405 A14 2.03735 -0.00013 0.00000 -0.00220 -0.00230 2.03505 A15 2.10508 0.00017 0.00000 -0.00094 -0.00112 2.10396 A16 2.59313 -0.00022 0.00000 -0.02643 -0.02660 2.56654 A17 1.41753 0.00028 0.00000 0.02358 0.02377 1.44130 A18 2.14068 -0.00004 0.00000 0.00327 0.00349 2.14417 A19 1.93767 -0.00006 0.00000 -0.00822 -0.00865 1.92902 A20 1.90887 0.00083 0.00000 0.00872 0.00824 1.91710 A21 1.92102 -0.00052 0.00000 0.00039 0.00068 1.92170 A22 1.90970 -0.00068 0.00000 -0.00556 -0.00478 1.90492 A23 1.94137 0.00028 0.00000 -0.00069 -0.00060 1.94077 A24 1.84266 0.00018 0.00000 0.00626 0.00596 1.84862 A25 2.60678 -0.00002 0.00000 0.03103 0.02983 2.63661 A26 1.52907 -0.00105 0.00000 -0.00489 -0.00622 1.52285 A27 1.85573 -0.00025 0.00000 0.00077 0.00055 1.85628 A28 1.76663 0.00015 0.00000 -0.00206 -0.00232 1.76431 A29 1.55010 0.00035 0.00000 0.00767 0.00786 1.55797 A30 1.90263 -0.00077 0.00000 -0.00924 -0.00914 1.89349 A31 2.31348 0.00030 0.00000 -0.00010 -0.00007 2.31341 A32 1.94843 0.00038 0.00000 0.00606 0.00601 1.95444 A33 1.46570 -0.00064 0.00000 0.00909 0.00916 1.47486 A34 2.06652 0.00033 0.00000 -0.01004 -0.01048 2.05603 A35 1.23858 -0.00011 0.00000 -0.00324 -0.00272 1.23586 A36 1.92410 0.00063 0.00000 0.00892 0.00895 1.93305 A37 2.36582 -0.00072 0.00000 -0.01966 -0.01972 2.34610 A38 1.98780 0.00006 0.00000 0.01209 0.01202 1.99982 A39 2.12609 -0.00002 0.00000 -0.00560 -0.00557 2.12052 A40 2.13960 0.00013 0.00000 0.00395 0.00394 2.14354 A41 2.01736 -0.00011 0.00000 0.00170 0.00168 2.01904 A42 1.98308 0.00013 0.00000 -0.00127 -0.00131 1.98177 A43 1.91639 -0.00009 0.00000 -0.00067 -0.00071 1.91568 A44 1.92144 0.00022 0.00000 0.00181 0.00183 1.92327 A45 1.86852 0.00032 0.00000 0.01189 0.01187 1.88039 A46 1.92724 -0.00057 0.00000 -0.00842 -0.00837 1.91886 A47 1.84106 -0.00002 0.00000 -0.00321 -0.00319 1.83787 A48 1.87127 -0.00033 0.00000 0.00113 0.00097 1.87224 A49 1.86482 0.00019 0.00000 -0.00492 -0.00500 1.85982 A50 1.85702 0.00026 0.00000 0.00409 0.00409 1.86111 A51 1.89126 0.00005 0.00000 -0.00207 -0.00200 1.88927 A52 1.90009 0.00002 0.00000 0.00243 0.00239 1.90248 A53 1.88993 -0.00014 0.00000 0.00098 0.00089 1.89082 A54 1.88972 -0.00004 0.00000 -0.00562 -0.00574 1.88398 A55 2.02855 -0.00012 0.00000 0.00059 0.00075 2.02930 A56 0.41514 0.00060 0.00000 0.03574 0.03551 0.45066 A57 1.69064 -0.00004 0.00000 0.01786 0.01766 1.70831 A58 1.39390 -0.00047 0.00000 -0.01345 -0.01387 1.38003 D1 -1.70351 -0.00032 0.00000 0.04354 0.04318 -1.66033 D2 2.93208 -0.00004 0.00000 0.04500 0.04500 2.97707 D3 0.34861 -0.00038 0.00000 0.03786 0.03786 0.38647 D4 0.46417 -0.00065 0.00000 0.03637 0.03543 0.49960 D5 -1.18343 -0.00037 0.00000 0.03782 0.03724 -1.14618 D6 2.51629 -0.00071 0.00000 0.03069 0.03011 2.54640 D7 2.47182 -0.00029 0.00000 0.04038 0.03999 2.51181 D8 0.82422 -0.00001 0.00000 0.04184 0.04181 0.86603 D9 -1.75925 -0.00035 0.00000 0.03470 0.03467 -1.72457 D10 -0.79145 0.00042 0.00000 -0.03780 -0.03748 -0.82893 D11 1.31758 0.00008 0.00000 -0.04426 -0.04359 1.27399 D12 -2.94870 0.00047 0.00000 -0.03150 -0.03123 -2.97993 D13 -2.95822 0.00012 0.00000 -0.03812 -0.03747 -2.99569 D14 -0.84919 -0.00022 0.00000 -0.04457 -0.04359 -0.89278 D15 1.16772 0.00018 0.00000 -0.03181 -0.03122 1.13649 D16 1.31120 0.00025 0.00000 -0.03777 -0.03776 1.27345 D17 -2.86295 -0.00009 0.00000 -0.04423 -0.04387 -2.90682 D18 -0.84605 0.00030 0.00000 -0.03147 -0.03151 -0.87755 D19 0.38611 0.00030 0.00000 -0.07063 -0.07123 0.31488 D20 2.59668 -0.00044 0.00000 -0.08700 -0.08782 2.50886 D21 -1.64426 -0.00022 0.00000 -0.07911 -0.07959 -1.72385 D22 0.63765 -0.00024 0.00000 -0.00061 -0.00080 0.63685 D23 -1.34924 0.00062 0.00000 0.01011 0.00998 -1.33925 D24 2.98212 0.00015 0.00000 0.00247 0.00237 2.98449 D25 2.66287 -0.00062 0.00000 -0.00024 -0.00039 2.66248 D26 0.67598 0.00025 0.00000 0.01048 0.01039 0.68637 D27 -1.27585 -0.00022 0.00000 0.00283 0.00278 -1.27307 D28 -1.57853 -0.00078 0.00000 -0.00364 -0.00368 -1.58222 D29 2.71776 0.00008 0.00000 0.00708 0.00710 2.72486 D30 0.76593 -0.00039 0.00000 -0.00056 -0.00051 0.76542 D31 0.28726 0.00040 0.00000 -0.02016 -0.02029 0.26697 D32 -1.80455 -0.00003 0.00000 -0.03404 -0.03410 -1.83865 D33 2.45909 -0.00009 0.00000 -0.03081 -0.03088 2.42821 D34 2.36933 0.00043 0.00000 -0.03595 -0.03592 2.33340 D35 0.27752 -0.00001 0.00000 -0.04983 -0.04973 0.22779 D36 -1.74203 -0.00006 0.00000 -0.04659 -0.04651 -1.78854 D37 -2.29004 0.00012 0.00000 -0.02891 -0.02901 -2.31906 D38 1.90134 -0.00032 0.00000 -0.04279 -0.04282 1.85851 D39 -0.11821 -0.00037 0.00000 -0.03956 -0.03960 -0.15781 D40 1.19392 0.00037 0.00000 0.04439 0.04434 1.23826 D41 -0.91462 -0.00018 0.00000 0.04243 0.04269 -0.87192 D42 -2.94371 -0.00015 0.00000 0.03856 0.03868 -2.90503 D43 -2.50833 0.00032 0.00000 0.02037 0.02031 -2.48801 D44 1.66632 -0.00023 0.00000 0.01841 0.01867 1.68499 D45 -0.36277 -0.00020 0.00000 0.01454 0.01465 -0.34811 D46 0.62004 0.00060 0.00000 0.03141 0.03131 0.65135 D47 -1.48850 0.00005 0.00000 0.02945 0.02967 -1.45883 D48 2.76560 0.00008 0.00000 0.02558 0.02565 2.79125 D49 -2.00936 -0.00073 0.00000 -0.00191 -0.00183 -2.01119 D50 -0.09325 -0.00032 0.00000 0.01230 0.01229 -0.08096 D51 1.78278 -0.00037 0.00000 0.02667 0.02690 1.80968 D52 3.12840 -0.00027 0.00000 0.00670 0.00657 3.13497 D53 -1.23867 0.00014 0.00000 0.02091 0.02069 -1.21799 D54 0.63736 0.00009 0.00000 0.03528 0.03530 0.67265 D55 0.63979 -0.00046 0.00000 -0.01103 -0.01113 0.62867 D56 2.55590 -0.00005 0.00000 0.00319 0.00299 2.55889 D57 -1.85126 -0.00010 0.00000 0.01756 0.01760 -1.83366 D58 0.03995 -0.00040 0.00000 -0.01325 -0.01332 0.02663 D59 -3.11995 -0.00027 0.00000 -0.00987 -0.00996 -3.12990 D60 -0.35979 -0.00014 0.00000 -0.01060 -0.01027 -0.37007 D61 2.76349 0.00000 0.00000 -0.00721 -0.00691 2.75658 D62 -3.11567 -0.00011 0.00000 -0.00159 -0.00166 -3.11734 D63 0.00761 0.00003 0.00000 0.00179 0.00170 0.00931 D64 0.35920 0.00006 0.00000 0.03133 0.03211 0.39131 D65 2.48515 0.00008 0.00000 0.02319 0.02359 2.50875 D66 -1.70721 0.00015 0.00000 0.02301 0.02373 -1.68348 D67 -1.89230 0.00005 0.00000 0.08129 0.08123 -1.81108 D68 -1.11482 0.00001 0.00000 0.06269 0.06284 -1.05199 D69 0.01767 -0.00017 0.00000 -0.03598 -0.03686 -0.01918 D70 -2.33797 -0.00013 0.00000 -0.05464 -0.05527 -2.39325 D71 0.25827 0.00064 0.00000 0.00610 0.00609 0.26437 D72 -1.80283 0.00047 0.00000 0.01286 0.01319 -1.78964 D73 1.21542 0.00022 0.00000 0.02938 0.02937 1.24479 D74 2.14993 0.00037 0.00000 0.00020 -0.00013 2.14980 D75 0.08883 0.00020 0.00000 0.00695 0.00696 0.09579 D76 3.10708 -0.00005 0.00000 0.02347 0.02314 3.13022 D77 -1.55450 0.00023 0.00000 -0.00580 -0.00591 -1.56041 D78 2.66758 0.00006 0.00000 0.00096 0.00119 2.66877 D79 -0.59735 -0.00019 0.00000 0.01748 0.01737 -0.57998 D80 1.90752 -0.00063 0.00000 -0.01615 -0.01642 1.89110 D81 -0.04386 -0.00015 0.00000 -0.01283 -0.01283 -0.05669 D82 -2.74884 -0.00010 0.00000 -0.00723 -0.00740 -2.75624 D83 -1.73875 0.00011 0.00000 -0.00982 -0.00958 -1.74833 D84 -0.09558 -0.00017 0.00000 0.00213 0.00217 -0.09341 D85 3.14039 0.00010 0.00000 -0.00808 -0.00810 3.13228 D86 -0.51483 0.00011 0.00000 0.00924 0.00929 -0.50554 D87 1.60393 0.00031 0.00000 0.01591 0.01592 1.61986 D88 -2.68353 0.00017 0.00000 0.01438 0.01435 -2.66918 D89 2.64386 -0.00002 0.00000 0.00605 0.00613 2.64999 D90 -1.52056 0.00018 0.00000 0.01272 0.01276 -1.50780 D91 0.47517 0.00005 0.00000 0.01119 0.01119 0.48635 D92 -0.01392 0.00011 0.00000 0.01425 0.01438 0.00047 D93 2.01502 0.00011 0.00000 0.01648 0.01654 2.03156 D94 -2.04697 0.00001 0.00000 0.01745 0.01773 -2.02924 D95 0.06597 0.00003 0.00000 -0.01029 -0.01036 0.05560 D96 -1.96386 -0.00010 0.00000 -0.01046 -0.01059 -1.97445 D97 2.10596 0.00016 0.00000 -0.00813 -0.00833 2.09763 D98 1.09990 0.00007 0.00000 -0.00820 -0.00815 1.09176 D99 1.39142 0.00049 0.00000 0.01118 0.01060 1.40203 D100 -0.91212 -0.00022 0.00000 -0.01131 -0.01116 -0.92327 D101 -0.62059 0.00019 0.00000 0.00807 0.00759 -0.61300 D102 -3.04269 0.00007 0.00000 -0.00857 -0.00833 -3.05103 D103 -2.75117 0.00049 0.00000 0.01081 0.01041 -2.74076 Item Value Threshold Converged? Maximum Force 0.003120 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.156513 0.001800 NO RMS Displacement 0.032558 0.001200 NO Predicted change in Energy=-5.177925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644177 -0.077114 1.296423 2 6 0 0.868373 -0.879240 0.060333 3 6 0 2.451094 1.478435 0.543730 4 6 0 1.079171 1.391308 1.154836 5 1 0 -0.420885 -0.126358 1.605098 6 1 0 1.220345 -0.548197 2.124941 7 1 0 0.356269 1.939024 0.508927 8 1 0 1.047352 1.893724 2.139215 9 6 0 -1.000396 -0.859301 -1.022777 10 6 0 -1.550357 0.406465 -0.832993 11 1 0 3.105070 2.256040 0.926120 12 1 0 0.727358 -1.951708 0.158082 13 6 0 2.821890 0.626954 -0.418594 14 6 0 1.880317 -0.419466 -0.947282 15 1 0 1.360381 0.008968 -1.834885 16 1 0 2.456340 -1.286159 -1.335088 17 1 0 3.806235 0.649814 -0.877780 18 8 0 -1.754338 -1.790304 -0.279739 19 8 0 -2.567894 0.364008 0.107433 20 6 0 -2.759671 -1.044666 0.450783 21 1 0 -1.310368 1.382621 -1.181652 22 1 0 -0.505813 -1.317700 -1.857113 23 1 0 -3.748838 -1.356603 0.090032 24 1 0 -2.576969 -1.158335 1.527658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490499 0.000000 3 C 2.500246 2.880505 0.000000 4 C 1.538028 2.529379 1.504399 0.000000 5 H 1.109983 2.148328 3.456895 2.180874 0.000000 6 H 1.113701 2.120396 2.849949 2.173181 1.772518 7 H 2.183542 2.899327 2.145144 1.113454 2.464013 8 H 2.181067 3.470319 2.165302 1.105639 2.553768 9 C 2.948750 2.160052 4.453284 3.759234 2.789044 10 C 3.095843 2.881201 4.365328 3.440319 2.739324 11 H 3.411265 3.947453 1.085623 2.214575 4.309199 12 H 2.194730 1.086107 3.858221 3.506144 2.596964 13 C 2.859970 2.512811 1.337377 2.469209 3.895946 14 C 2.584465 1.500237 2.480107 2.887843 3.449071 15 H 3.213323 2.150078 3.001132 3.305809 3.876171 16 H 3.416222 2.152771 3.342598 3.907063 4.274137 17 H 3.905662 3.442252 2.131599 3.481124 4.963433 18 O 3.342481 2.797195 5.389658 4.495490 2.845949 19 O 3.453359 3.654561 5.159703 3.931091 2.663289 20 C 3.638330 3.652741 5.790228 4.600691 2.765078 21 H 3.477346 3.377196 4.139410 3.342027 3.291531 22 H 3.578592 2.399424 4.725009 4.350027 3.662433 23 H 4.731918 4.641917 6.832454 5.656367 3.858004 24 H 3.405626 3.755172 5.762125 4.472922 2.391584 6 7 8 9 10 6 H 0.000000 7 H 3.089401 0.000000 8 H 2.448083 1.771296 0.000000 9 C 3.864791 3.466595 4.665899 0.000000 10 C 4.163838 2.790108 4.218299 1.393068 0.000000 11 H 3.585123 2.798296 2.416005 5.509846 5.309276 12 H 2.466052 3.924104 4.337584 2.360702 3.425083 13 C 3.227305 2.942976 3.360965 4.145342 4.397372 14 C 3.144947 3.163185 3.946029 2.915075 3.530545 15 H 4.001283 3.197938 4.409508 2.643233 3.103898 16 H 3.747542 4.267609 4.916064 3.496965 4.378435 17 H 4.139854 3.935389 4.273291 5.040055 5.362304 18 O 4.021698 4.357125 5.222343 1.409716 2.274531 19 O 4.387848 3.345534 4.420200 2.287119 1.386213 20 C 4.346242 4.314495 5.096897 2.302344 2.283922 21 H 4.589785 2.438302 4.104659 2.268819 1.063973 22 H 4.407778 4.116743 5.356884 1.072780 2.261114 23 H 5.430208 5.280959 6.145503 3.006590 2.965418 24 H 3.892122 4.385810 4.777527 3.013258 3.012508 11 12 13 14 15 11 H 0.000000 12 H 4.893725 0.000000 13 C 2.131284 3.371812 0.000000 14 C 3.488264 2.213348 1.503683 0.000000 15 H 3.964394 2.866511 2.126921 1.114328 0.000000 16 H 4.252186 2.379472 2.152577 1.110564 1.768693 17 H 2.515085 4.161780 1.086421 2.203940 2.703504 18 O 6.437456 2.525184 5.177284 3.941513 3.918843 19 O 6.035939 4.027877 5.421772 4.638193 4.396589 20 C 6.746539 3.614937 5.891006 4.886200 4.827965 21 H 4.970076 4.130977 4.269525 3.671909 3.073522 22 H 5.792796 2.446158 4.113955 2.707071 2.289809 23 H 7.792707 4.516095 6.882416 5.800141 5.627984 24 H 6.656229 3.663845 6.010227 5.151568 5.307732 16 17 18 19 20 16 H 0.000000 17 H 2.404025 0.000000 18 O 4.370095 6.101787 0.000000 19 O 5.481500 6.456148 2.335131 0.000000 20 C 5.518552 6.909954 1.449253 1.462542 0.000000 21 H 4.618876 5.177738 3.328364 2.068981 3.264513 22 H 3.007966 4.839831 2.066464 3.307530 3.237407 23 H 6.367115 7.876642 2.074333 2.086967 1.098133 24 H 5.791878 7.056971 2.083937 2.081982 1.098163 21 22 23 24 21 H 0.000000 22 H 2.897463 0.000000 23 H 3.881580 3.782868 0.000000 24 H 3.924423 3.971367 1.865303 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709447 0.656999 1.062092 2 6 0 0.605212 -0.779437 0.678201 3 6 0 2.870092 0.773899 -0.190577 4 6 0 1.574365 1.482948 0.095005 5 1 0 -0.299490 1.111820 1.147215 6 1 0 1.152144 0.712132 2.082538 7 1 0 1.026226 1.641127 -0.861186 8 1 0 1.753779 2.491082 0.512034 9 6 0 -1.217938 -0.971049 -0.464267 10 6 0 -1.332851 0.194743 -1.218166 11 1 0 3.754045 1.396726 -0.286967 12 1 0 0.140747 -1.434040 1.409908 13 6 0 2.903921 -0.557506 -0.312205 14 6 0 1.655309 -1.388291 -0.203449 15 1 0 1.249438 -1.527402 -1.231867 16 1 0 1.909438 -2.409305 0.151941 17 1 0 3.820076 -1.107800 -0.507516 18 8 0 -2.185039 -0.937649 0.560867 19 8 0 -2.261094 1.055520 -0.653353 20 6 0 -2.865979 0.338338 0.468606 21 1 0 -0.818016 0.590272 -2.061101 22 1 0 -0.936818 -1.974629 -0.718544 23 1 0 -3.920743 0.148664 0.229036 24 1 0 -2.671235 0.914532 1.382956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2890616 0.7157940 0.6477612 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 374.6837948231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.008369 0.001128 -0.004489 Ang= -1.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0390 S= 0.6353 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.386366511108E-01 A.U. after 22 cycles NFock= 21 Conv=0.95D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0443 S= 0.6377 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0443, after 0.7543 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000540219 0.000853017 0.001405224 2 6 -0.001157411 -0.002088217 -0.001720418 3 6 -0.002064237 0.000072057 0.000496948 4 6 0.001784037 0.001562269 -0.000915702 5 1 0.000554103 0.000275026 -0.000137453 6 1 -0.000300394 0.000348547 0.000288783 7 1 0.001072864 -0.000876847 0.000986508 8 1 0.000176698 -0.000174386 -0.000076580 9 6 0.001463940 0.000342789 0.000494210 10 6 0.000525190 0.000483675 -0.001391987 11 1 -0.000234587 -0.000220060 0.000103372 12 1 0.000053137 0.000009075 0.000157888 13 6 -0.000548484 0.000763901 0.000087966 14 6 -0.000174303 -0.000535657 -0.000729430 15 1 0.000415811 0.000104494 -0.000110022 16 1 -0.000300499 -0.000048927 0.000388816 17 1 -0.000244055 0.000152969 0.000065243 18 8 0.000112274 -0.001532482 -0.000559608 19 8 0.000725972 -0.001280479 -0.000567963 20 6 -0.000741240 0.001030571 0.001674519 21 1 -0.000280345 0.000396750 0.000709969 22 1 -0.000291010 0.000162191 -0.000268579 23 1 -0.000072472 0.000233456 0.000202386 24 1 0.000065231 -0.000033734 -0.000584088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002088217 RMS 0.000787039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002255199 RMS 0.000376401 Search for a saddle point. Step number 35 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 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 0 0 0 0 Eigenvalues --- -0.05712 -0.00097 0.00098 0.00202 0.00403 Eigenvalues --- 0.00598 0.00788 0.00987 0.01170 0.01385 Eigenvalues --- 0.01453 0.01616 0.01820 0.01874 0.02060 Eigenvalues --- 0.02286 0.02474 0.02604 0.02677 0.02917 Eigenvalues --- 0.03156 0.03195 0.03355 0.03534 0.03652 Eigenvalues --- 0.03944 0.04170 0.04308 0.04581 0.04751 Eigenvalues --- 0.05156 0.05564 0.05854 0.06308 0.06387 Eigenvalues --- 0.06897 0.07570 0.08203 0.10127 0.10539 Eigenvalues --- 0.11118 0.14206 0.18401 0.19461 0.21497 Eigenvalues --- 0.21861 0.22634 0.23050 0.24791 0.25138 Eigenvalues --- 0.25458 0.25863 0.26091 0.26307 0.26416 Eigenvalues --- 0.27305 0.27952 0.28200 0.29997 0.30526 Eigenvalues --- 0.31861 0.32301 0.33102 0.38249 0.44788 Eigenvalues --- 0.56349 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.81560 -0.19429 -0.13249 0.12062 -0.11256 D77 D6 A33 A27 D70 1 -0.10656 0.09423 -0.09274 0.09208 0.09080 RFO step: Lambda0=1.175107781D-05 Lambda=-1.14651610D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.03553637 RMS(Int)= 0.00084797 Iteration 2 RMS(Cart)= 0.00084385 RMS(Int)= 0.00027604 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00027604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81663 0.00198 0.00000 0.01157 0.01085 2.82748 R2 2.90645 0.00034 0.00000 0.00332 0.00292 2.90937 R3 2.09756 -0.00065 0.00000 0.00124 0.00102 2.09858 R4 2.10459 -0.00009 0.00000 -0.00089 -0.00089 2.10370 R5 4.08191 -0.00086 0.00000 0.00932 0.00951 4.09141 R6 2.05244 0.00000 0.00000 -0.00179 -0.00179 2.05066 R7 2.83504 0.00010 0.00000 0.00302 0.00307 2.83811 R8 2.84290 -0.00226 0.00000 -0.01135 -0.01109 2.83181 R9 8.24927 -0.00055 0.00000 -0.15747 -0.15781 8.09147 R10 2.05153 -0.00026 0.00000 -0.00047 -0.00047 2.05106 R11 2.52728 0.00006 0.00000 -0.00265 -0.00225 2.52502 R12 2.10412 -0.00167 0.00000 -0.01663 -0.01669 2.08743 R13 2.08935 -0.00015 0.00000 -0.00025 -0.00025 2.08911 R14 4.51944 0.00011 0.00000 -0.13795 -0.13801 4.38143 R15 8.28798 0.00012 0.00000 -0.19480 -0.19483 8.09315 R16 2.63252 0.00018 0.00000 -0.00482 -0.00489 2.62762 R17 2.66398 0.00088 0.00000 -0.00013 0.00001 2.66399 R18 2.02726 0.00001 0.00000 -0.00033 -0.00033 2.02693 R19 2.61956 -0.00033 0.00000 0.00833 0.00835 2.62791 R20 2.01062 0.00007 0.00000 -0.00100 -0.00100 2.00961 R21 2.84155 0.00077 0.00000 0.00377 0.00423 2.84578 R22 2.05304 -0.00025 0.00000 -0.00048 -0.00048 2.05256 R23 2.10577 -0.00007 0.00000 -0.00146 -0.00146 2.10432 R24 2.09866 -0.00025 0.00000 -0.00042 -0.00042 2.09824 R25 2.73869 0.00124 0.00000 -0.00231 -0.00198 2.73671 R26 2.76380 -0.00064 0.00000 0.00169 0.00208 2.76588 R27 2.07517 -0.00007 0.00000 -0.00029 -0.00029 2.07488 R28 2.07523 -0.00032 0.00000 0.00020 0.00065 2.07587 A1 1.97677 0.00008 0.00000 0.00722 0.00707 1.98385 A2 1.92952 -0.00026 0.00000 -0.00602 -0.00644 1.92308 A3 1.88757 0.00029 0.00000 -0.00025 -0.00011 1.88745 A4 1.91701 0.00018 0.00000 0.00005 0.00003 1.91704 A5 1.90288 -0.00030 0.00000 -0.00536 -0.00530 1.89758 A6 1.84498 -0.00001 0.00000 0.00412 0.00459 1.84957 A7 1.85536 0.00041 0.00000 -0.00009 -0.00040 1.85497 A8 2.02332 0.00013 0.00000 0.00176 0.00192 2.02524 A9 2.08694 -0.00056 0.00000 -0.00705 -0.00761 2.07933 A10 1.51268 0.00000 0.00000 0.00661 0.00637 1.51905 A11 1.81724 -0.00016 0.00000 0.00100 0.00160 1.81884 A12 2.03828 0.00036 0.00000 0.00215 0.00255 2.04083 A13 0.76405 0.00051 0.00000 0.01471 0.01491 0.77897 A14 2.03505 -0.00036 0.00000 -0.00650 -0.00615 2.02890 A15 2.10396 0.00006 0.00000 0.00645 0.00579 2.10976 A16 2.56654 0.00009 0.00000 -0.01544 -0.01541 2.55113 A17 1.44130 -0.00041 0.00000 0.00803 0.00784 1.44914 A18 2.14417 0.00030 0.00000 0.00002 0.00017 2.14434 A19 1.92902 0.00041 0.00000 0.00150 0.00183 1.93085 A20 1.91710 -0.00020 0.00000 0.00005 -0.00029 1.91681 A21 1.92170 -0.00013 0.00000 -0.00021 -0.00011 1.92159 A22 1.90492 -0.00026 0.00000 -0.00464 -0.00466 1.90026 A23 1.94077 -0.00004 0.00000 0.00024 0.00020 1.94096 A24 1.84862 0.00020 0.00000 0.00305 0.00298 1.85160 A25 2.63661 -0.00015 0.00000 0.01966 0.01898 2.65559 A26 1.52285 0.00022 0.00000 0.01300 0.01270 1.53555 A27 1.85628 0.00000 0.00000 -0.01279 -0.01241 1.84387 A28 1.76431 -0.00034 0.00000 -0.00884 -0.00904 1.75527 A29 1.55797 0.00027 0.00000 0.01540 0.01525 1.57322 A30 1.89349 0.00014 0.00000 0.00601 0.00585 1.89934 A31 2.31341 -0.00023 0.00000 0.00000 -0.00012 2.31329 A32 1.95444 0.00009 0.00000 -0.00387 -0.00363 1.95081 A33 1.47486 0.00025 0.00000 0.03346 0.03323 1.50809 A34 2.05603 -0.00051 0.00000 -0.02528 -0.02549 2.03054 A35 1.23586 0.00020 0.00000 -0.00505 -0.00522 1.23064 A36 1.93305 -0.00032 0.00000 -0.01028 -0.00992 1.92313 A37 2.34610 0.00056 0.00000 0.02392 0.02360 2.36970 A38 1.99982 -0.00026 0.00000 -0.01356 -0.01359 1.98623 A39 2.12052 0.00059 0.00000 0.01064 0.01027 2.13079 A40 2.14354 -0.00039 0.00000 -0.00500 -0.00484 2.13870 A41 2.01904 -0.00020 0.00000 -0.00551 -0.00535 2.01369 A42 1.98177 -0.00032 0.00000 0.00911 0.00848 1.99025 A43 1.91568 0.00043 0.00000 0.00307 0.00300 1.91868 A44 1.92327 -0.00022 0.00000 -0.00831 -0.00789 1.91538 A45 1.88039 -0.00031 0.00000 -0.00508 -0.00489 1.87550 A46 1.91886 0.00046 0.00000 -0.00046 -0.00027 1.91860 A47 1.83787 -0.00001 0.00000 0.00122 0.00114 1.83901 A48 1.87224 -0.00040 0.00000 0.00228 0.00219 1.87443 A49 1.85982 0.00091 0.00000 0.00773 0.00743 1.86726 A50 1.86111 -0.00033 0.00000 -0.00627 -0.00631 1.85480 A51 1.88927 -0.00001 0.00000 -0.00041 -0.00047 1.88880 A52 1.90248 0.00021 0.00000 0.00085 0.00099 1.90347 A53 1.89082 0.00002 0.00000 -0.00019 -0.00015 1.89067 A54 1.88398 0.00022 0.00000 0.00841 0.00824 1.89222 A55 2.02930 -0.00012 0.00000 -0.00285 -0.00278 2.02652 A56 0.45066 -0.00024 0.00000 0.02435 0.02438 0.47503 A57 1.70831 0.00031 0.00000 0.02207 0.02172 1.73002 A58 1.38003 0.00052 0.00000 0.00155 0.00092 1.38095 D1 -1.66033 -0.00003 0.00000 0.04506 0.04479 -1.61554 D2 2.97707 -0.00028 0.00000 0.03686 0.03697 3.01404 D3 0.38647 -0.00027 0.00000 0.04191 0.04187 0.42834 D4 0.49960 0.00007 0.00000 0.04584 0.04508 0.54468 D5 -1.14618 -0.00018 0.00000 0.03764 0.03726 -1.10892 D6 2.54640 -0.00016 0.00000 0.04270 0.04216 2.58856 D7 2.51181 0.00009 0.00000 0.04739 0.04703 2.55884 D8 0.86603 -0.00015 0.00000 0.03918 0.03921 0.90524 D9 -1.72457 -0.00014 0.00000 0.04424 0.04411 -1.68047 D10 -0.82893 0.00009 0.00000 0.00248 0.00245 -0.82647 D11 1.27399 -0.00011 0.00000 -0.00231 -0.00236 1.27163 D12 -2.97993 -0.00006 0.00000 0.00130 0.00102 -2.97890 D13 -2.99569 0.00022 0.00000 0.00507 0.00572 -2.98997 D14 -0.89278 0.00003 0.00000 0.00028 0.00091 -0.89187 D15 1.13649 0.00008 0.00000 0.00389 0.00429 1.14078 D16 1.27345 0.00030 0.00000 0.00312 0.00319 1.27663 D17 -2.90682 0.00011 0.00000 -0.00167 -0.00163 -2.90845 D18 -0.87755 0.00016 0.00000 0.00193 0.00176 -0.87579 D19 0.31488 0.00006 0.00000 -0.07475 -0.07474 0.24015 D20 2.50886 0.00011 0.00000 -0.06974 -0.07023 2.43863 D21 -1.72385 -0.00016 0.00000 -0.07374 -0.07391 -1.79776 D22 0.63685 -0.00021 0.00000 -0.00183 -0.00177 0.63508 D23 -1.33925 -0.00022 0.00000 -0.00051 -0.00049 -1.33974 D24 2.98449 -0.00034 0.00000 0.00086 0.00075 2.98524 D25 2.66248 -0.00004 0.00000 0.00197 0.00210 2.66458 D26 0.68637 -0.00005 0.00000 0.00329 0.00338 0.68976 D27 -1.27307 -0.00018 0.00000 0.00466 0.00463 -1.26845 D28 -1.58222 0.00032 0.00000 0.00593 0.00647 -1.57575 D29 2.72486 0.00030 0.00000 0.00725 0.00775 2.73261 D30 0.76542 0.00018 0.00000 0.00861 0.00899 0.77441 D31 0.26697 -0.00034 0.00000 -0.07061 -0.07057 0.19639 D32 -1.83865 -0.00003 0.00000 -0.07245 -0.07224 -1.91089 D33 2.42821 -0.00013 0.00000 -0.07093 -0.07082 2.35740 D34 2.33340 -0.00026 0.00000 -0.07413 -0.07433 2.25907 D35 0.22779 0.00004 0.00000 -0.07597 -0.07600 0.15179 D36 -1.78854 -0.00006 0.00000 -0.07445 -0.07457 -1.86311 D37 -2.31906 -0.00025 0.00000 -0.06536 -0.06540 -2.38446 D38 1.85851 0.00006 0.00000 -0.06720 -0.06707 1.79145 D39 -0.15781 -0.00005 0.00000 -0.06568 -0.06564 -0.22345 D40 1.23826 -0.00019 0.00000 0.02619 0.02562 1.26387 D41 -0.87192 -0.00003 0.00000 0.02818 0.02783 -0.84410 D42 -2.90503 -0.00009 0.00000 0.02714 0.02690 -2.87813 D43 -2.48801 0.00002 0.00000 -0.00088 -0.00111 -2.48912 D44 1.68499 0.00018 0.00000 0.00111 0.00110 1.68610 D45 -0.34811 0.00012 0.00000 0.00007 0.00018 -0.34794 D46 0.65135 -0.00012 0.00000 -0.01881 -0.01916 0.63219 D47 -1.45883 0.00004 0.00000 -0.01682 -0.01695 -1.47578 D48 2.79125 -0.00002 0.00000 -0.01787 -0.01788 2.77337 D49 -2.01119 0.00016 0.00000 0.03469 0.03421 -1.97698 D50 -0.08096 -0.00011 0.00000 0.03825 0.03742 -0.04354 D51 1.80968 -0.00023 0.00000 0.02534 0.02487 1.83455 D52 3.13497 0.00016 0.00000 -0.00920 -0.00903 3.12594 D53 -1.21799 -0.00012 0.00000 -0.00564 -0.00582 -1.22381 D54 0.67265 -0.00023 0.00000 -0.01856 -0.01837 0.65428 D55 0.62867 0.00021 0.00000 0.00023 0.00010 0.62876 D56 2.55889 -0.00007 0.00000 0.00379 0.00331 2.56220 D57 -1.83366 -0.00018 0.00000 -0.00912 -0.00924 -1.84289 D58 0.02663 0.00007 0.00000 -0.01360 -0.01343 0.01320 D59 -3.12990 0.00015 0.00000 -0.00324 -0.00295 -3.13286 D60 -0.37007 -0.00013 0.00000 -0.04794 -0.04791 -0.41798 D61 2.75658 -0.00005 0.00000 -0.03758 -0.03744 2.71914 D62 -3.11734 -0.00008 0.00000 -0.03270 -0.03271 3.13314 D63 0.00931 0.00000 0.00000 -0.02233 -0.02224 -0.01293 D64 0.39131 -0.00022 0.00000 0.00600 0.00594 0.39725 D65 2.50875 0.00000 0.00000 0.00494 0.00508 2.51382 D66 -1.68348 -0.00007 0.00000 0.00449 0.00453 -1.67895 D67 -1.81108 0.00000 0.00000 0.05164 0.05215 -1.75893 D68 -1.05199 0.00017 0.00000 0.04522 0.04538 -1.00661 D69 -0.01918 0.00010 0.00000 -0.01272 -0.01280 -0.03198 D70 -2.39325 0.00013 0.00000 -0.02248 -0.02293 -2.41618 D71 0.26437 -0.00011 0.00000 0.00872 0.00851 0.27288 D72 -1.78964 0.00037 0.00000 0.02414 0.02428 -1.76536 D73 1.24479 0.00009 0.00000 0.02378 0.02396 1.26875 D74 2.14980 -0.00043 0.00000 -0.00452 -0.00485 2.14495 D75 0.09579 0.00005 0.00000 0.01090 0.01091 0.10670 D76 3.13022 -0.00023 0.00000 0.01055 0.01059 3.14081 D77 -1.56041 -0.00038 0.00000 -0.00069 -0.00098 -1.56139 D78 2.66877 0.00009 0.00000 0.01474 0.01478 2.68355 D79 -0.57998 -0.00018 0.00000 0.01438 0.01446 -0.56552 D80 1.89110 -0.00032 0.00000 -0.03541 -0.03528 1.85582 D81 -0.05669 -0.00023 0.00000 -0.01942 -0.01956 -0.07625 D82 -2.75624 -0.00014 0.00000 -0.02300 -0.02307 -2.77931 D83 -1.74833 0.00020 0.00000 -0.02244 -0.02210 -1.77043 D84 -0.09341 0.00011 0.00000 0.00146 0.00153 -0.09188 D85 3.13228 0.00026 0.00000 -0.00076 -0.00070 3.13159 D86 -0.50554 0.00010 0.00000 0.05551 0.05600 -0.44953 D87 1.61986 0.00021 0.00000 0.06167 0.06181 1.68166 D88 -2.66918 0.00027 0.00000 0.06011 0.06037 -2.60880 D89 2.64999 0.00003 0.00000 0.04585 0.04623 2.69623 D90 -1.50780 0.00014 0.00000 0.05201 0.05204 -1.45576 D91 0.48635 0.00019 0.00000 0.05046 0.05061 0.53696 D92 0.00047 0.00030 0.00000 0.01954 0.01957 0.02004 D93 2.03156 0.00014 0.00000 0.01588 0.01593 2.04749 D94 -2.02924 0.00012 0.00000 0.01259 0.01279 -2.01645 D95 0.05560 -0.00024 0.00000 -0.01277 -0.01286 0.04275 D96 -1.97445 -0.00006 0.00000 -0.00895 -0.00899 -1.98344 D97 2.09763 -0.00006 0.00000 -0.01080 -0.01087 2.08676 D98 1.09176 0.00029 0.00000 0.01301 0.01309 1.10485 D99 1.40203 0.00016 0.00000 0.02689 0.02671 1.42874 D100 -0.92327 0.00046 0.00000 0.01546 0.01560 -0.90767 D101 -0.61300 0.00033 0.00000 0.02933 0.02922 -0.58378 D102 -3.05103 0.00035 0.00000 0.01109 0.01125 -3.03977 D103 -2.74076 0.00022 0.00000 0.02496 0.02487 -2.71588 Item Value Threshold Converged? Maximum Force 0.002255 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.159376 0.001800 NO RMS Displacement 0.035654 0.001200 NO Predicted change in Energy=-4.070822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643586 -0.103745 1.298780 2 6 0 0.864246 -0.907264 0.056042 3 6 0 2.400951 1.495972 0.527975 4 6 0 1.046647 1.375444 1.157999 5 1 0 -0.417353 -0.176460 1.618751 6 1 0 1.242681 -0.560944 2.118129 7 1 0 0.310769 1.905896 0.527687 8 1 0 1.019130 1.872306 2.145176 9 6 0 -0.999043 -0.846539 -1.044889 10 6 0 -1.513068 0.429412 -0.842017 11 1 0 3.038421 2.287920 0.908091 12 1 0 0.710267 -1.977567 0.147221 13 6 0 2.789545 0.649242 -0.429852 14 6 0 1.894257 -0.450376 -0.936894 15 1 0 1.393424 -0.075370 -1.858061 16 1 0 2.507099 -1.315576 -1.266609 17 1 0 3.767413 0.706933 -0.899109 18 8 0 -1.766613 -1.769061 -0.305223 19 8 0 -2.515842 0.395310 0.120860 20 6 0 -2.732146 -1.011169 0.463312 21 1 0 -1.274260 1.409560 -1.178451 22 1 0 -0.520611 -1.310485 -1.885328 23 1 0 -3.737994 -1.297251 0.128670 24 1 0 -2.522662 -1.143973 1.533450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496238 0.000000 3 C 2.498312 2.891318 0.000000 4 C 1.539571 2.541325 1.498531 0.000000 5 H 1.110523 2.149099 3.453933 2.182658 0.000000 6 H 1.113229 2.124936 2.846240 2.170225 1.775646 7 H 2.178075 2.905624 2.129999 1.104622 2.461054 8 H 2.182246 3.480586 2.160184 1.105508 2.556961 9 C 2.956815 2.165082 4.418282 3.738285 2.807551 10 C 3.085195 2.871382 4.281819 3.383369 2.760988 11 H 3.407042 3.957552 1.085374 2.205046 4.303554 12 H 2.200396 1.085161 3.881863 3.518168 2.584747 13 C 2.856624 2.523010 1.336186 2.467050 3.893938 14 C 2.585066 1.501862 2.488143 2.905278 3.456861 15 H 3.244797 2.153106 3.029421 3.364778 3.921397 16 H 3.394471 2.148276 3.337155 3.905539 4.263251 17 H 3.904640 3.456345 2.127527 3.475798 4.963091 18 O 3.339935 2.791887 5.359408 4.465800 2.838760 19 O 3.408598 3.622968 5.054903 3.837662 2.640881 20 C 3.594022 3.620871 5.713022 4.523029 2.718464 21 H 3.479210 3.385979 4.052965 3.293444 3.327775 22 H 3.598627 2.418540 4.715481 4.351132 3.684459 23 H 4.689548 4.619305 6.756343 5.576343 3.808302 24 H 3.340999 3.702690 5.676464 4.385019 2.318552 6 7 8 9 10 6 H 0.000000 7 H 3.079491 0.000000 8 H 2.443647 1.766119 0.000000 9 C 3.887361 3.429942 4.652059 0.000000 10 C 4.163824 2.717072 4.173404 1.390478 0.000000 11 H 3.578393 2.780420 2.404299 5.471752 5.218523 12 H 2.484908 3.922453 4.348419 2.371095 3.422771 13 C 3.217071 2.939454 3.355746 4.119348 4.327896 14 C 3.125691 3.194440 3.957254 2.922291 3.520354 15 H 4.008565 3.284715 4.467600 2.641940 3.120072 16 H 3.691162 4.291998 4.900707 3.544317 4.403068 17 H 4.133462 3.927041 4.263664 5.015339 5.288077 18 O 4.048214 4.302856 5.198498 1.409722 2.277217 19 O 4.362339 3.230651 4.333059 2.280754 1.390629 20 C 4.329016 4.215774 5.021471 2.303350 2.294626 21 H 4.591876 2.381087 4.064513 2.276745 1.063442 22 H 4.438320 4.105964 5.361523 1.072604 2.258475 23 H 5.413614 5.178015 6.061568 3.013674 2.978907 24 H 3.854813 4.282708 4.692168 3.009603 3.022857 11 12 13 14 15 11 H 0.000000 12 H 4.918699 0.000000 13 C 2.130093 3.399491 0.000000 14 C 3.494474 2.215728 1.505919 0.000000 15 H 3.992837 2.847141 2.124617 1.113558 0.000000 16 H 4.242264 2.380284 2.154169 1.110341 1.768671 17 H 2.509366 4.200892 1.086166 2.202160 2.677202 18 O 6.404653 2.526484 5.159681 3.942069 3.907139 19 O 5.920434 4.004875 5.339934 4.613349 4.406816 20 C 6.661926 3.589436 5.834705 4.866073 4.825435 21 H 4.870769 4.143475 4.201547 3.682011 3.127847 22 H 5.780866 2.468059 4.112916 2.733295 2.278110 23 H 7.705890 4.500022 6.834438 5.794382 5.636625 24 H 6.564648 3.615016 5.940515 5.108116 5.289611 16 17 18 19 20 16 H 0.000000 17 H 2.411222 0.000000 18 O 4.403922 6.091691 0.000000 19 O 5.484718 6.373126 2.329677 0.000000 20 C 5.525847 6.859471 1.448206 1.463642 0.000000 21 H 4.661846 5.098057 3.332953 2.063598 3.268142 22 H 3.090286 4.840429 2.063866 3.303857 3.239844 23 H 6.399088 7.836084 2.072971 2.087697 1.097979 24 H 5.759190 6.993443 2.084002 2.089223 1.098506 21 22 23 24 21 H 0.000000 22 H 2.909692 0.000000 23 H 3.886563 3.795775 0.000000 24 H 3.928543 3.965347 1.863849 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696512 0.634931 1.089379 2 6 0 0.591526 -0.804195 0.693621 3 6 0 2.823227 0.795689 -0.211698 4 6 0 1.533065 1.484315 0.115211 5 1 0 -0.316309 1.076667 1.200399 6 1 0 1.164286 0.683741 2.098380 7 1 0 0.968060 1.647383 -0.819866 8 1 0 1.712540 2.487508 0.543628 9 6 0 -1.213723 -0.978407 -0.488880 10 6 0 -1.293010 0.196937 -1.227601 11 1 0 3.694516 1.434088 -0.318191 12 1 0 0.116277 -1.462707 1.413394 13 6 0 2.878693 -0.533498 -0.336509 14 6 0 1.660333 -1.403665 -0.174640 15 1 0 1.254927 -1.603512 -1.192342 16 1 0 1.954986 -2.396814 0.224974 17 1 0 3.800363 -1.060880 -0.564872 18 8 0 -2.191766 -0.944758 0.525820 19 8 0 -2.205646 1.069428 -0.644758 20 6 0 -2.832002 0.352919 0.467240 21 1 0 -0.777973 0.608892 -2.061831 22 1 0 -0.947614 -1.983664 -0.751797 23 1 0 -3.892663 0.201899 0.226933 24 1 0 -2.619824 0.899875 1.395967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2566717 0.7301403 0.6588195 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 375.3485798286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003621 0.001438 -0.000405 Ang= -0.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0443 S= 0.6377 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.387052956449E-01 A.U. after 21 cycles NFock= 20 Conv=0.96D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0393 S= 0.6355 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0393, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000704525 -0.001154816 -0.000687046 2 6 0.000979148 0.002375341 0.000707175 3 6 0.001074298 -0.000337778 0.001127296 4 6 0.000772298 -0.001880694 0.001203428 5 1 0.001128059 0.000527952 -0.000038259 6 1 -0.000452107 -0.000126206 0.000121319 7 1 -0.002479275 0.001482088 -0.001128828 8 1 -0.000067719 -0.000238357 0.000325850 9 6 0.002055573 -0.000313520 -0.000526394 10 6 -0.003194026 -0.000623659 0.002027923 11 1 0.000188753 0.000719579 -0.000770418 12 1 -0.000275824 0.000227835 -0.000001433 13 6 -0.000396630 -0.001912552 -0.000816152 14 6 -0.000873200 0.000689941 0.000379605 15 1 0.000001592 -0.000244320 -0.000286102 16 1 0.000221430 0.000101127 0.000181435 17 1 0.000088332 0.000070681 -0.000279589 18 8 0.000825618 -0.002020706 -0.000742445 19 8 0.000326011 -0.000893529 -0.000121587 20 6 -0.000201869 0.002461009 0.000070399 21 1 0.000644197 -0.000015896 0.000034819 22 1 0.000311867 0.000078101 -0.000048275 23 1 -0.000160125 0.000339763 0.000139374 24 1 0.000188122 0.000688617 -0.000872095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003194026 RMS 0.000987104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002817899 RMS 0.000430375 Search for a saddle point. Step number 36 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 35 36 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 0 0 0 0 0 Eigenvalues --- -0.05722 -0.00039 0.00077 0.00180 0.00402 Eigenvalues --- 0.00596 0.00717 0.00938 0.01145 0.01179 Eigenvalues --- 0.01392 0.01614 0.01780 0.01880 0.02056 Eigenvalues --- 0.02254 0.02399 0.02644 0.02666 0.02949 Eigenvalues --- 0.03164 0.03200 0.03382 0.03554 0.03671 Eigenvalues --- 0.03928 0.04158 0.04323 0.04535 0.04757 Eigenvalues --- 0.05142 0.05514 0.05887 0.06320 0.06438 Eigenvalues --- 0.06909 0.07615 0.08249 0.10122 0.10582 Eigenvalues --- 0.11332 0.14243 0.18455 0.19597 0.21545 Eigenvalues --- 0.21968 0.22680 0.23113 0.24829 0.25147 Eigenvalues --- 0.25472 0.25898 0.26107 0.26315 0.26428 Eigenvalues --- 0.27326 0.27975 0.28227 0.30069 0.30692 Eigenvalues --- 0.31912 0.32449 0.33260 0.38328 0.44863 Eigenvalues --- 0.56391 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.81600 -0.20003 -0.13235 0.12059 -0.11348 D77 D6 D70 A27 A33 1 -0.10633 0.09487 0.09112 0.09010 -0.08903 RFO step: Lambda0=6.231493437D-06 Lambda=-6.67720327D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.03832254 RMS(Int)= 0.00096898 Iteration 2 RMS(Cart)= 0.00102052 RMS(Int)= 0.00026804 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00026804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82748 -0.00117 0.00000 -0.01364 -0.01413 2.81335 R2 2.90937 -0.00030 0.00000 -0.00597 -0.00633 2.90303 R3 2.09858 -0.00079 0.00000 -0.00197 -0.00188 2.09671 R4 2.10370 -0.00010 0.00000 0.00111 0.00111 2.10481 R5 4.09141 -0.00078 0.00000 -0.00142 -0.00107 4.09034 R6 2.05066 -0.00019 0.00000 0.00117 0.00117 2.05183 R7 2.83811 -0.00081 0.00000 -0.00253 -0.00258 2.83553 R8 2.83181 0.00097 0.00000 0.00744 0.00777 2.83958 R9 8.09147 0.00029 0.00000 -0.15383 -0.15433 7.93714 R10 2.05106 0.00037 0.00000 0.00137 0.00137 2.05243 R11 2.52502 0.00071 0.00000 0.00151 0.00197 2.52699 R12 2.08743 0.00282 0.00000 0.01080 0.01073 2.09817 R13 2.08911 0.00019 0.00000 0.00142 0.00142 2.09053 R14 4.38143 0.00036 0.00000 -0.11905 -0.11888 4.26255 R15 8.09315 -0.00093 0.00000 -0.20400 -0.20412 7.88902 R16 2.62762 0.00070 0.00000 0.00246 0.00245 2.63008 R17 2.66399 0.00014 0.00000 0.00142 0.00166 2.66565 R18 2.02693 0.00014 0.00000 -0.00078 -0.00078 2.02615 R19 2.62791 -0.00106 0.00000 -0.00605 -0.00617 2.62174 R20 2.00961 0.00012 0.00000 0.00151 0.00151 2.01112 R21 2.84578 -0.00138 0.00000 -0.00538 -0.00501 2.84076 R22 2.05256 0.00020 0.00000 0.00189 0.00189 2.05445 R23 2.10432 0.00015 0.00000 -0.00151 -0.00151 2.10281 R24 2.09824 -0.00001 0.00000 0.00455 0.00455 2.10279 R25 2.73671 0.00166 0.00000 0.00415 0.00447 2.74118 R26 2.76588 -0.00145 0.00000 0.00070 0.00080 2.76668 R27 2.07488 0.00002 0.00000 -0.00072 -0.00072 2.07416 R28 2.07587 -0.00052 0.00000 -0.00082 -0.00043 2.07544 A1 1.98385 -0.00024 0.00000 -0.00410 -0.00420 1.97964 A2 1.92308 0.00039 0.00000 0.00695 0.00653 1.92960 A3 1.88745 -0.00002 0.00000 0.00227 0.00239 1.88985 A4 1.91704 -0.00028 0.00000 -0.00241 -0.00207 1.91498 A5 1.89758 0.00017 0.00000 0.00102 0.00095 1.89853 A6 1.84957 0.00001 0.00000 -0.00373 -0.00358 1.84599 A7 1.85497 0.00013 0.00000 -0.00236 -0.00238 1.85259 A8 2.02524 -0.00017 0.00000 -0.00038 -0.00042 2.02481 A9 2.07933 0.00064 0.00000 0.01656 0.01607 2.09540 A10 1.51905 -0.00031 0.00000 -0.01001 -0.01017 1.50887 A11 1.81884 -0.00028 0.00000 -0.00964 -0.00920 1.80964 A12 2.04083 -0.00030 0.00000 -0.00572 -0.00552 2.03531 A13 0.77897 -0.00016 0.00000 0.01341 0.01353 0.79250 A14 2.02890 0.00020 0.00000 -0.01005 -0.00872 2.02018 A15 2.10976 -0.00034 0.00000 0.00847 0.00761 2.11737 A16 2.55113 0.00001 0.00000 -0.03690 -0.03695 2.51417 A17 1.44914 -0.00022 0.00000 0.01370 0.01343 1.46256 A18 2.14434 0.00014 0.00000 0.00167 0.00119 2.14553 A19 1.93085 -0.00006 0.00000 0.00459 0.00486 1.93571 A20 1.91681 0.00025 0.00000 0.00662 0.00631 1.92311 A21 1.92159 -0.00015 0.00000 -0.00381 -0.00382 1.91777 A22 1.90026 -0.00017 0.00000 0.00370 0.00349 1.90375 A23 1.94096 0.00022 0.00000 -0.00575 -0.00564 1.93533 A24 1.85160 -0.00008 0.00000 -0.00549 -0.00545 1.84615 A25 2.65559 -0.00005 0.00000 0.00242 0.00145 2.65704 A26 1.53555 -0.00041 0.00000 0.01486 0.01450 1.55006 A27 1.84387 0.00002 0.00000 -0.00207 -0.00203 1.84184 A28 1.75527 0.00024 0.00000 0.00054 0.00043 1.75570 A29 1.57322 -0.00013 0.00000 -0.00163 -0.00154 1.57168 A30 1.89934 -0.00036 0.00000 -0.00578 -0.00582 1.89352 A31 2.31329 0.00032 0.00000 0.00425 0.00411 2.31741 A32 1.95081 -0.00001 0.00000 0.00361 0.00376 1.95457 A33 1.50809 -0.00058 0.00000 0.01146 0.01107 1.51916 A34 2.03054 0.00042 0.00000 0.00308 0.00298 2.03353 A35 1.23064 -0.00025 0.00000 -0.02626 -0.02597 1.20468 A36 1.92313 0.00068 0.00000 0.00977 0.00984 1.93297 A37 2.36970 -0.00079 0.00000 -0.02642 -0.02645 2.34325 A38 1.98623 0.00009 0.00000 0.01656 0.01651 2.00273 A39 2.13079 -0.00020 0.00000 0.00291 0.00263 2.13341 A40 2.13870 0.00019 0.00000 -0.00086 -0.00072 2.13798 A41 2.01369 0.00001 0.00000 -0.00205 -0.00191 2.01178 A42 1.99025 0.00023 0.00000 0.00201 0.00127 1.99152 A43 1.91868 -0.00010 0.00000 0.00248 0.00267 1.92135 A44 1.91538 0.00007 0.00000 -0.00092 -0.00085 1.91453 A45 1.87550 0.00027 0.00000 0.01459 0.01461 1.89011 A46 1.91860 -0.00047 0.00000 -0.01437 -0.01398 1.90461 A47 1.83901 -0.00001 0.00000 -0.00396 -0.00399 1.83502 A48 1.87443 -0.00085 0.00000 -0.00293 -0.00319 1.87124 A49 1.86726 -0.00012 0.00000 -0.00728 -0.00729 1.85996 A50 1.85480 0.00063 0.00000 0.00520 0.00508 1.85987 A51 1.88880 0.00015 0.00000 0.00093 0.00096 1.88976 A52 1.90347 -0.00050 0.00000 -0.00235 -0.00215 1.90132 A53 1.89067 -0.00019 0.00000 0.00175 0.00164 1.89231 A54 1.89222 -0.00007 0.00000 -0.01149 -0.01145 1.88077 A55 2.02652 0.00006 0.00000 0.00611 0.00604 2.03256 A56 0.47503 0.00047 0.00000 0.02940 0.02970 0.50474 A57 1.73002 0.00009 0.00000 0.03816 0.03836 1.76838 A58 1.38095 -0.00019 0.00000 0.01432 0.01407 1.39502 D1 -1.61554 -0.00034 0.00000 0.03945 0.03916 -1.57638 D2 3.01404 0.00001 0.00000 0.05242 0.05232 3.06636 D3 0.42834 -0.00020 0.00000 0.03525 0.03518 0.46352 D4 0.54468 -0.00059 0.00000 0.03863 0.03838 0.58306 D5 -1.10892 -0.00024 0.00000 0.05160 0.05154 -1.05738 D6 2.58856 -0.00046 0.00000 0.03443 0.03440 2.62296 D7 2.55884 -0.00038 0.00000 0.03920 0.03898 2.59783 D8 0.90524 -0.00004 0.00000 0.05216 0.05215 0.95739 D9 -1.68047 -0.00025 0.00000 0.03500 0.03501 -1.64546 D10 -0.82647 0.00024 0.00000 0.01596 0.01606 -0.81042 D11 1.27163 0.00015 0.00000 0.02775 0.02770 1.29932 D12 -2.97890 0.00011 0.00000 0.02275 0.02253 -2.95637 D13 -2.98997 0.00013 0.00000 0.01169 0.01215 -2.97782 D14 -0.89187 0.00004 0.00000 0.02348 0.02379 -0.86808 D15 1.14078 -0.00001 0.00000 0.01848 0.01862 1.15941 D16 1.27663 0.00018 0.00000 0.01690 0.01703 1.29366 D17 -2.90845 0.00009 0.00000 0.02869 0.02867 -2.87978 D18 -0.87579 0.00005 0.00000 0.02369 0.02350 -0.85230 D19 0.24015 0.00005 0.00000 -0.08392 -0.08391 0.15624 D20 2.43863 -0.00019 0.00000 -0.08596 -0.08613 2.35250 D21 -1.79776 -0.00014 0.00000 -0.08805 -0.08803 -1.88580 D22 0.63508 -0.00018 0.00000 -0.01523 -0.01511 0.61997 D23 -1.33974 0.00011 0.00000 -0.00848 -0.00830 -1.34805 D24 2.98524 0.00013 0.00000 -0.01188 -0.01186 2.97338 D25 2.66458 -0.00044 0.00000 -0.01883 -0.01875 2.64583 D26 0.68976 -0.00015 0.00000 -0.01208 -0.01195 0.67781 D27 -1.26845 -0.00013 0.00000 -0.01548 -0.01550 -1.28395 D28 -1.57575 -0.00085 0.00000 -0.02802 -0.02756 -1.60331 D29 2.73261 -0.00056 0.00000 -0.02127 -0.02075 2.71186 D30 0.77441 -0.00054 0.00000 -0.02467 -0.02431 0.75010 D31 0.19639 0.00034 0.00000 -0.06870 -0.06896 0.12743 D32 -1.91089 -0.00009 0.00000 -0.09076 -0.09082 -2.00171 D33 2.35740 -0.00006 0.00000 -0.08686 -0.08704 2.27035 D34 2.25907 0.00067 0.00000 -0.06944 -0.06977 2.18931 D35 0.15179 0.00024 0.00000 -0.09149 -0.09163 0.06016 D36 -1.86311 0.00028 0.00000 -0.08760 -0.08785 -1.95096 D37 -2.38446 0.00008 0.00000 -0.08776 -0.08784 -2.47230 D38 1.79145 -0.00035 0.00000 -0.10981 -0.10970 1.68174 D39 -0.22345 -0.00031 0.00000 -0.10592 -0.10592 -0.32938 D40 1.26387 -0.00008 0.00000 0.02633 0.02592 1.28979 D41 -0.84410 -0.00024 0.00000 0.01291 0.01275 -0.83135 D42 -2.87813 -0.00016 0.00000 0.02067 0.02052 -2.85761 D43 -2.48912 -0.00017 0.00000 -0.02766 -0.02813 -2.51725 D44 1.68610 -0.00034 0.00000 -0.04107 -0.04130 1.64480 D45 -0.34794 -0.00026 0.00000 -0.03331 -0.03353 -0.38146 D46 0.63219 0.00006 0.00000 -0.02253 -0.02269 0.60950 D47 -1.47578 -0.00010 0.00000 -0.03595 -0.03586 -1.51164 D48 2.77337 -0.00002 0.00000 -0.02819 -0.02809 2.74528 D49 -1.97698 -0.00039 0.00000 0.02158 0.02100 -1.95599 D50 -0.04354 0.00013 0.00000 0.03871 0.03811 -0.00544 D51 1.83455 0.00004 0.00000 0.04618 0.04576 1.88031 D52 3.12594 -0.00053 0.00000 -0.04380 -0.04338 3.08256 D53 -1.22381 -0.00001 0.00000 -0.02666 -0.02627 -1.25008 D54 0.65428 -0.00010 0.00000 -0.01920 -0.01861 0.63567 D55 0.62876 -0.00041 0.00000 -0.01407 -0.01424 0.61453 D56 2.56220 0.00011 0.00000 0.00307 0.00287 2.56507 D57 -1.84289 0.00002 0.00000 0.01053 0.01053 -1.83237 D58 0.01320 -0.00017 0.00000 -0.01360 -0.01372 -0.00051 D59 -3.13286 -0.00015 0.00000 -0.01594 -0.01613 3.13420 D60 -0.41798 -0.00001 0.00000 -0.04979 -0.04994 -0.46792 D61 2.71914 0.00000 0.00000 -0.05213 -0.05235 2.66680 D62 3.13314 0.00009 0.00000 -0.00825 -0.00799 3.12514 D63 -0.01293 0.00010 0.00000 -0.01060 -0.01040 -0.02333 D64 0.39725 0.00003 0.00000 -0.01409 -0.01464 0.38262 D65 2.51382 0.00001 0.00000 -0.00202 -0.00243 2.51139 D66 -1.67895 0.00013 0.00000 -0.00993 -0.01030 -1.68925 D67 -1.75893 -0.00004 0.00000 0.06624 0.06626 -1.69267 D68 -1.00661 0.00017 0.00000 0.06468 0.06473 -0.94188 D69 -0.03198 -0.00003 0.00000 0.01631 0.01632 -0.01566 D70 -2.41618 0.00021 0.00000 0.00633 0.00588 -2.41029 D71 0.27288 0.00036 0.00000 0.02386 0.02404 0.29692 D72 -1.76536 0.00005 0.00000 0.01508 0.01528 -1.75008 D73 1.26875 -0.00019 0.00000 0.01555 0.01555 1.28430 D74 2.14495 0.00050 0.00000 0.02124 0.02133 2.16627 D75 0.10670 0.00019 0.00000 0.01246 0.01257 0.11927 D76 3.14081 -0.00004 0.00000 0.01293 0.01284 -3.12954 D77 -1.56139 0.00035 0.00000 0.02607 0.02617 -1.53521 D78 2.68355 0.00004 0.00000 0.01729 0.01741 2.70097 D79 -0.56552 -0.00020 0.00000 0.01776 0.01768 -0.54784 D80 1.85582 0.00003 0.00000 -0.02715 -0.02716 1.82866 D81 -0.07625 0.00002 0.00000 -0.02320 -0.02321 -0.09946 D82 -2.77931 -0.00001 0.00000 -0.02793 -0.02785 -2.80716 D83 -1.77043 -0.00010 0.00000 -0.01609 -0.01583 -1.78626 D84 -0.09188 -0.00025 0.00000 0.00415 0.00408 -0.08780 D85 3.13159 0.00000 0.00000 0.00661 0.00670 3.13829 D86 -0.44953 0.00002 0.00000 0.06223 0.06207 -0.38746 D87 1.68166 0.00023 0.00000 0.07725 0.07710 1.75877 D88 -2.60880 0.00013 0.00000 0.07315 0.07303 -2.53578 D89 2.69623 0.00000 0.00000 0.06441 0.06432 2.76055 D90 -1.45576 0.00022 0.00000 0.07943 0.07935 -1.37641 D91 0.53696 0.00011 0.00000 0.07533 0.07527 0.61223 D92 0.02004 -0.00010 0.00000 0.02566 0.02580 0.04584 D93 2.04749 0.00007 0.00000 0.03079 0.03078 2.07827 D94 -2.01645 -0.00010 0.00000 0.03751 0.03757 -1.97888 D95 0.04275 0.00020 0.00000 -0.01861 -0.01865 0.02410 D96 -1.98344 -0.00020 0.00000 -0.02320 -0.02318 -2.00662 D97 2.08676 -0.00010 0.00000 -0.02435 -0.02421 2.06255 D98 1.10485 0.00018 0.00000 0.00098 0.00071 1.10557 D99 1.42874 0.00058 0.00000 0.01868 0.01850 1.44724 D100 -0.90767 -0.00025 0.00000 0.00227 0.00197 -0.90570 D101 -0.58378 0.00014 0.00000 0.01997 0.01976 -0.56402 D102 -3.03977 0.00001 0.00000 0.00474 0.00464 -3.03513 D103 -2.71588 0.00041 0.00000 0.02244 0.02243 -2.69346 Item Value Threshold Converged? Maximum Force 0.002818 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.215328 0.001800 NO RMS Displacement 0.038388 0.001200 NO Predicted change in Energy=-3.661049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640951 -0.130193 1.307529 2 6 0 0.865678 -0.920094 0.065772 3 6 0 2.355876 1.505139 0.501164 4 6 0 1.016189 1.352604 1.164414 5 1 0 -0.413769 -0.219038 1.640286 6 1 0 1.254140 -0.578174 2.122328 7 1 0 0.250385 1.885218 0.562221 8 1 0 1.010069 1.839758 2.157620 9 6 0 -0.983522 -0.819222 -1.054678 10 6 0 -1.489011 0.457077 -0.825372 11 1 0 2.968743 2.327208 0.859220 12 1 0 0.683204 -1.987785 0.140998 13 6 0 2.758016 0.661494 -0.455246 14 6 0 1.905079 -0.483927 -0.924628 15 1 0 1.420736 -0.189317 -1.882148 16 1 0 2.560966 -1.344738 -1.183530 17 1 0 3.720006 0.757900 -0.952451 18 8 0 -1.770363 -1.747004 -0.340611 19 8 0 -2.488451 0.424482 0.136312 20 6 0 -2.711965 -0.986095 0.458489 21 1 0 -1.223466 1.432133 -1.159082 22 1 0 -0.498197 -1.269549 -1.898040 23 1 0 -3.728036 -1.256942 0.143906 24 1 0 -2.474409 -1.128722 1.521237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488760 0.000000 3 C 2.503098 2.879585 0.000000 4 C 1.536220 2.528799 1.502640 0.000000 5 H 1.109529 2.146522 3.455621 2.177451 0.000000 6 H 1.113816 2.120669 2.860452 2.168438 1.772925 7 H 2.184011 2.914588 2.140392 1.110301 2.455854 8 H 2.177064 3.466043 2.160326 1.106261 2.556089 9 C 2.948507 2.164515 4.356016 3.693242 2.819161 10 C 3.070975 2.869721 4.200153 3.322234 2.773580 11 H 3.414442 3.949356 1.086098 2.203512 4.305209 12 H 2.193907 1.085781 3.889482 3.509481 2.565089 13 C 2.866375 2.520679 1.337226 2.476871 3.902154 14 C 2.589531 1.500496 2.488470 2.920114 3.467853 15 H 3.284144 2.153258 3.070154 3.438418 3.971629 16 H 3.371492 2.148274 3.316935 3.895489 4.253256 17 H 3.921327 3.464049 2.128900 3.485028 4.976424 18 O 3.338394 2.792425 5.320795 4.431426 2.845870 19 O 3.387119 3.614283 4.976790 3.768409 2.642038 20 C 3.563072 3.599738 5.647219 4.457238 2.695687 21 H 3.464258 3.376057 3.946319 3.228159 3.349393 22 H 3.587682 2.416368 4.647667 4.306701 3.691944 23 H 4.659573 4.606710 6.691091 5.509885 3.781635 24 H 3.278444 3.649395 5.595482 4.297507 2.255645 6 7 8 9 10 6 H 0.000000 7 H 3.083790 0.000000 8 H 2.430475 1.767621 0.000000 9 C 3.893405 3.383915 4.622059 0.000000 10 C 4.157590 2.643955 4.129824 1.391776 0.000000 11 H 3.602298 2.770024 2.399969 5.402168 5.119258 12 H 2.497727 3.919810 4.338627 2.360753 3.410240 13 C 3.231455 2.970008 3.357184 4.068285 4.268022 14 C 3.117137 3.249858 3.962423 2.910902 3.523519 15 H 4.026760 3.412969 4.539330 2.619531 3.162472 16 H 3.636498 4.338093 4.869248 3.585549 4.447148 17 H 4.161713 3.950108 4.264589 4.961949 5.219244 18 O 4.071836 4.253417 5.180426 1.410599 2.274230 19 O 4.353915 3.133109 4.281161 2.286934 1.387364 20 C 4.320273 4.126829 4.972528 2.303267 2.286189 21 H 4.576846 2.310932 4.019372 2.266511 1.064241 22 H 4.439825 4.070113 5.328324 1.072191 2.261320 23 H 5.403421 5.086844 6.007847 3.026642 2.981710 24 H 3.816607 4.174691 4.621519 2.992302 2.998723 11 12 13 14 15 11 H 0.000000 12 H 4.935453 0.000000 13 C 2.132329 3.417460 0.000000 14 C 3.495136 2.211363 1.503266 0.000000 15 H 4.030424 2.805631 2.132662 1.112757 0.000000 16 H 4.221646 2.386184 2.143407 1.112751 1.767255 17 H 2.511827 4.237521 1.087168 2.199289 2.654844 18 O 6.363798 2.511954 5.130323 3.930052 3.871155 19 O 5.824425 3.984778 5.285029 4.610196 4.442148 20 C 6.588551 3.554062 5.785339 4.845852 4.815876 21 H 4.738071 4.125704 4.116001 3.676146 3.184922 22 H 5.706034 2.463585 4.051359 2.709330 2.202149 23 H 7.629197 4.471373 6.790305 5.785438 5.635120 24 H 6.481483 3.551558 5.872786 5.057462 5.257154 16 17 18 19 20 16 H 0.000000 17 H 2.412024 0.000000 18 O 4.430885 6.065727 0.000000 19 O 5.510784 6.312014 2.336334 0.000000 20 C 5.534316 6.811940 1.450571 1.464064 0.000000 21 H 4.693989 4.993517 3.328047 2.072098 3.268025 22 H 3.142397 4.774718 2.066871 3.312015 3.245665 23 H 6.428168 7.793261 2.075428 2.088974 1.097597 24 H 5.719915 6.931757 2.084330 2.081024 1.098276 21 22 23 24 21 H 0.000000 22 H 2.893296 0.000000 23 H 3.898945 3.821199 0.000000 24 H 3.912409 3.951797 1.866832 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681795 0.616704 1.121446 2 6 0 0.593704 -0.810742 0.707869 3 6 0 2.775742 0.814179 -0.235717 4 6 0 1.487104 1.486968 0.144670 5 1 0 -0.332146 1.046332 1.257084 6 1 0 1.165758 0.660838 2.123652 7 1 0 0.894193 1.681098 -0.773774 8 1 0 1.678160 2.479335 0.594691 9 6 0 -1.186202 -0.974978 -0.512821 10 6 0 -1.263713 0.220418 -1.221382 11 1 0 3.627792 1.472588 -0.377548 12 1 0 0.095889 -1.478495 1.404435 13 6 0 2.853339 -0.514113 -0.369111 14 6 0 1.668493 -1.412689 -0.148855 15 1 0 1.253097 -1.692868 -1.142421 16 1 0 2.015168 -2.369378 0.301453 17 1 0 3.773645 -1.020158 -0.649980 18 8 0 -2.185091 -0.970255 0.483166 19 8 0 -2.177923 1.082236 -0.632938 20 6 0 -2.808324 0.339400 0.459891 21 1 0 -0.727689 0.632867 -2.043072 22 1 0 -0.903352 -1.970515 -0.792991 23 1 0 -3.872221 0.210123 0.222976 24 1 0 -2.575801 0.861504 1.397735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2319464 0.7436729 0.6691196 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 376.0594229335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005660 0.000997 -0.002346 Ang= -0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0393 S= 0.6355 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.388186286393E-01 A.U. after 22 cycles NFock= 21 Conv=0.36D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0409 S= 0.6362 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0409, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002629 0.000759279 0.001779945 2 6 -0.000210849 -0.001989226 -0.003204638 3 6 -0.000973589 -0.000634336 0.000979399 4 6 0.002476072 0.001408856 0.000120085 5 1 0.000390049 0.000169929 0.000018709 6 1 -0.000226965 -0.000226693 0.000174498 7 1 -0.000032601 -0.000262459 0.000087451 8 1 -0.000011674 0.000015743 0.000106714 9 6 -0.000664812 0.000070324 0.000991725 10 6 0.000128470 0.000108730 -0.001263315 11 1 0.000171390 0.000354195 -0.001174286 12 1 0.000108637 -0.000217558 0.000183621 13 6 -0.001074484 0.001133659 0.000451268 14 6 0.000498214 -0.000426325 0.000797534 15 1 0.000296763 0.000335540 -0.000153319 16 1 -0.000625482 -0.000126930 0.000202703 17 1 -0.000060161 0.000025412 0.000297117 18 8 0.000100394 -0.000828215 -0.000121436 19 8 0.000552597 -0.001882508 -0.001127318 20 6 0.000076129 0.001539407 0.000571775 21 1 -0.000502826 0.000456570 0.000874665 22 1 -0.000226264 0.000124115 -0.000241900 23 1 0.000117291 0.000235562 0.000063752 24 1 -0.000303670 -0.000143071 -0.000414749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003204638 RMS 0.000818691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002115827 RMS 0.000351866 Search for a saddle point. Step number 37 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 36 37 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 0 0 0 0 0 0 Eigenvalues --- -0.05734 -0.00059 0.00004 0.00144 0.00380 Eigenvalues --- 0.00603 0.00677 0.00937 0.01090 0.01179 Eigenvalues --- 0.01396 0.01621 0.01778 0.01881 0.02050 Eigenvalues --- 0.02315 0.02424 0.02642 0.02684 0.02958 Eigenvalues --- 0.03186 0.03213 0.03337 0.03577 0.03661 Eigenvalues --- 0.03935 0.04166 0.04349 0.04513 0.04780 Eigenvalues --- 0.05059 0.05465 0.05891 0.06326 0.06546 Eigenvalues --- 0.06920 0.07672 0.08312 0.10130 0.10586 Eigenvalues --- 0.11507 0.14268 0.18526 0.19641 0.21565 Eigenvalues --- 0.22134 0.22706 0.23171 0.24831 0.25149 Eigenvalues --- 0.25480 0.25925 0.26114 0.26325 0.26432 Eigenvalues --- 0.27347 0.28014 0.28250 0.30129 0.30799 Eigenvalues --- 0.31996 0.32603 0.33445 0.38428 0.44917 Eigenvalues --- 0.56473 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.81607 0.19417 0.13273 -0.12062 0.11351 D77 D6 D70 A27 A33 1 0.10689 -0.09598 -0.09137 -0.09081 0.08825 RFO step: Lambda0=1.180695076D-09 Lambda=-8.29279435D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.05987792 RMS(Int)= 0.00328478 Iteration 2 RMS(Cart)= 0.00402171 RMS(Int)= 0.00087340 Iteration 3 RMS(Cart)= 0.00000564 RMS(Int)= 0.00087339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81335 0.00212 0.00000 0.01716 0.01574 2.82909 R2 2.90303 0.00085 0.00000 0.00516 0.00430 2.90734 R3 2.09671 -0.00024 0.00000 -0.00072 -0.00072 2.09599 R4 2.10481 0.00009 0.00000 -0.00241 -0.00241 2.10239 R5 4.09034 -0.00003 0.00000 0.00327 0.00443 4.09477 R6 2.05183 0.00021 0.00000 -0.00117 -0.00117 2.05065 R7 2.83553 -0.00049 0.00000 0.00127 0.00104 2.83656 R8 2.83958 -0.00167 0.00000 -0.01949 -0.01868 2.82090 R9 7.93714 0.00049 0.00000 -0.23142 -0.23277 7.70437 R10 2.05243 -0.00002 0.00000 0.00157 0.00157 2.05399 R11 2.52699 -0.00078 0.00000 -0.00756 -0.00642 2.52057 R12 2.09817 -0.00016 0.00000 -0.00422 -0.00396 2.09420 R13 2.09053 0.00010 0.00000 0.00101 0.00101 2.09154 R14 4.26255 0.00031 0.00000 0.01521 0.01542 4.27797 R15 7.88902 0.00008 0.00000 -0.11402 -0.11430 7.77473 R16 2.63008 -0.00025 0.00000 -0.00316 -0.00298 2.62710 R17 2.66565 0.00015 0.00000 -0.00158 -0.00113 2.66451 R18 2.02615 0.00004 0.00000 0.00109 0.00109 2.02723 R19 2.62174 -0.00102 0.00000 0.00420 0.00370 2.62544 R20 2.01112 0.00002 0.00000 0.00022 0.00022 2.01134 R21 2.84076 0.00062 0.00000 0.00212 0.00316 2.84392 R22 2.05445 -0.00019 0.00000 0.00094 0.00094 2.05539 R23 2.10281 0.00009 0.00000 -0.00071 -0.00071 2.10210 R24 2.10279 -0.00032 0.00000 0.00071 0.00071 2.10350 R25 2.74118 0.00049 0.00000 0.00161 0.00246 2.74365 R26 2.76668 -0.00121 0.00000 -0.00460 -0.00418 2.76250 R27 2.07416 -0.00018 0.00000 -0.00006 -0.00006 2.07410 R28 2.07544 -0.00004 0.00000 0.00078 0.00150 2.07694 A1 1.97964 0.00001 0.00000 0.01874 0.01692 1.99656 A2 1.92960 -0.00023 0.00000 -0.00781 -0.00773 1.92187 A3 1.88985 0.00006 0.00000 -0.00248 -0.00162 1.88822 A4 1.91498 0.00001 0.00000 -0.01667 -0.01595 1.89903 A5 1.89853 0.00009 0.00000 0.00105 0.00141 1.89993 A6 1.84599 0.00007 0.00000 0.00679 0.00669 1.85268 A7 1.85259 0.00015 0.00000 0.00642 0.00648 1.85906 A8 2.02481 0.00016 0.00000 -0.00127 -0.00087 2.02394 A9 2.09540 -0.00082 0.00000 -0.01470 -0.01657 2.07883 A10 1.50887 -0.00009 0.00000 -0.00448 -0.00481 1.50406 A11 1.80964 0.00037 0.00000 0.01333 0.01409 1.82373 A12 2.03531 0.00051 0.00000 0.00872 0.01005 2.04535 A13 0.79250 0.00048 0.00000 0.04463 0.04516 0.83765 A14 2.02018 -0.00014 0.00000 -0.01193 -0.00777 2.01241 A15 2.11737 0.00005 0.00000 0.00841 0.00554 2.12291 A16 2.51417 0.00010 0.00000 -0.04622 -0.04702 2.46716 A17 1.46256 -0.00034 0.00000 -0.00255 -0.00369 1.45888 A18 2.14553 0.00009 0.00000 0.00361 0.00230 2.14784 A19 1.93571 0.00025 0.00000 0.01814 0.01859 1.95431 A20 1.92311 -0.00033 0.00000 -0.00739 -0.00795 1.91516 A21 1.91777 0.00003 0.00000 -0.00436 -0.00425 1.91352 A22 1.90375 -0.00017 0.00000 -0.00900 -0.00940 1.89435 A23 1.93533 0.00008 0.00000 -0.00183 -0.00163 1.93369 A24 1.84615 0.00013 0.00000 0.00346 0.00361 1.84976 A25 2.65704 -0.00018 0.00000 -0.00734 -0.00724 2.64980 A26 1.55006 0.00034 0.00000 0.04123 0.04145 1.59151 A27 1.84184 0.00014 0.00000 -0.02539 -0.02478 1.81707 A28 1.75570 -0.00013 0.00000 0.00649 0.00619 1.76190 A29 1.57168 0.00001 0.00000 0.01618 0.01601 1.58769 A30 1.89352 0.00020 0.00000 0.00731 0.00750 1.90103 A31 2.31741 -0.00034 0.00000 -0.00663 -0.00737 2.31004 A32 1.95457 0.00011 0.00000 0.00170 0.00209 1.95666 A33 1.51916 0.00026 0.00000 0.05162 0.05114 1.57029 A34 2.03353 -0.00021 0.00000 -0.00196 -0.00246 2.03107 A35 1.20468 0.00018 0.00000 -0.04931 -0.04914 1.15554 A36 1.93297 -0.00027 0.00000 -0.01032 -0.01007 1.92289 A37 2.34325 0.00054 0.00000 0.03071 0.03023 2.37348 A38 2.00273 -0.00027 0.00000 -0.02179 -0.02169 1.98104 A39 2.13341 0.00064 0.00000 0.02332 0.02113 2.15455 A40 2.13798 -0.00050 0.00000 -0.01382 -0.01283 2.12514 A41 2.01178 -0.00014 0.00000 -0.00939 -0.00837 2.00340 A42 1.99152 0.00009 0.00000 0.01964 0.01614 2.00766 A43 1.92135 0.00034 0.00000 0.00841 0.00857 1.92992 A44 1.91453 -0.00049 0.00000 -0.02037 -0.01857 1.89596 A45 1.89011 -0.00062 0.00000 -0.00884 -0.00765 1.88246 A46 1.90461 0.00064 0.00000 0.00048 0.00145 1.90607 A47 1.83502 0.00003 0.00000 -0.00082 -0.00125 1.83377 A48 1.87124 -0.00055 0.00000 -0.00140 -0.00198 1.86925 A49 1.85996 0.00070 0.00000 0.00843 0.00836 1.86832 A50 1.85987 -0.00008 0.00000 -0.00414 -0.00399 1.85589 A51 1.88976 -0.00015 0.00000 -0.00019 0.00007 1.88983 A52 1.90132 0.00011 0.00000 -0.00361 -0.00390 1.89742 A53 1.89231 -0.00009 0.00000 -0.00417 -0.00469 1.88762 A54 1.88077 0.00026 0.00000 0.01679 0.01703 1.89780 A55 2.03256 -0.00006 0.00000 -0.00474 -0.00463 2.02793 A56 0.50474 0.00002 0.00000 0.01086 0.01055 0.51529 A57 1.76838 0.00028 0.00000 -0.00761 -0.00788 1.76050 A58 1.39502 0.00030 0.00000 -0.01561 -0.01585 1.37917 D1 -1.57638 -0.00006 0.00000 0.03970 0.03971 -1.53667 D2 3.06636 -0.00008 0.00000 0.04204 0.04228 3.10864 D3 0.46352 0.00004 0.00000 0.05319 0.05294 0.51646 D4 0.58306 -0.00022 0.00000 0.02558 0.02514 0.60820 D5 -1.05738 -0.00024 0.00000 0.02792 0.02771 -1.02967 D6 2.62296 -0.00012 0.00000 0.03907 0.03837 2.66133 D7 2.59783 -0.00022 0.00000 0.02805 0.02804 2.62586 D8 0.95739 -0.00024 0.00000 0.03039 0.03060 0.98799 D9 -1.64546 -0.00012 0.00000 0.04154 0.04127 -1.60419 D10 -0.81042 0.00009 0.00000 0.04743 0.04729 -0.76313 D11 1.29932 -0.00018 0.00000 0.04312 0.04230 1.34162 D12 -2.95637 -0.00020 0.00000 0.04045 0.03961 -2.91676 D13 -2.97782 0.00037 0.00000 0.05682 0.05751 -2.92031 D14 -0.86808 0.00011 0.00000 0.05251 0.05252 -0.81556 D15 1.15941 0.00009 0.00000 0.04984 0.04983 1.20924 D16 1.29366 0.00023 0.00000 0.05722 0.05742 1.35108 D17 -2.87978 -0.00003 0.00000 0.05291 0.05243 -2.82735 D18 -0.85230 -0.00005 0.00000 0.05024 0.04974 -0.80256 D19 0.15624 0.00005 0.00000 -0.04058 -0.03959 0.11665 D20 2.35250 -0.00009 0.00000 -0.03411 -0.03477 2.31773 D21 -1.88580 0.00005 0.00000 -0.03751 -0.03749 -1.92329 D22 0.61997 0.00004 0.00000 -0.00593 -0.00549 0.61448 D23 -1.34805 -0.00018 0.00000 -0.00822 -0.00801 -1.35606 D24 2.97338 -0.00028 0.00000 -0.01375 -0.01406 2.95932 D25 2.64583 0.00019 0.00000 -0.00809 -0.00736 2.63847 D26 0.67781 -0.00002 0.00000 -0.01039 -0.00988 0.66793 D27 -1.28395 -0.00013 0.00000 -0.01592 -0.01592 -1.29987 D28 -1.60331 0.00071 0.00000 0.00051 0.00260 -1.60071 D29 2.71186 0.00050 0.00000 -0.00179 0.00008 2.71194 D30 0.75010 0.00039 0.00000 -0.00731 -0.00597 0.74413 D31 0.12743 -0.00053 0.00000 -0.14442 -0.14419 -0.01675 D32 -2.00171 -0.00005 0.00000 -0.15319 -0.15246 -2.15417 D33 2.27035 0.00000 0.00000 -0.14531 -0.14512 2.12524 D34 2.18931 -0.00053 0.00000 -0.13424 -0.13461 2.05469 D35 0.06016 -0.00005 0.00000 -0.14300 -0.14289 -0.08273 D36 -1.95096 0.00000 0.00000 -0.13512 -0.13555 -2.08651 D37 -2.47230 -0.00031 0.00000 -0.13019 -0.13003 -2.60232 D38 1.68174 0.00017 0.00000 -0.13896 -0.13830 1.54344 D39 -0.32938 0.00022 0.00000 -0.13108 -0.13096 -0.46034 D40 1.28979 -0.00030 0.00000 0.00874 0.00685 1.29665 D41 -0.83135 0.00006 0.00000 0.01230 0.01120 -0.82015 D42 -2.85761 -0.00004 0.00000 0.01450 0.01330 -2.84431 D43 -2.51725 -0.00024 0.00000 -0.06926 -0.07002 -2.58727 D44 1.64480 0.00012 0.00000 -0.06570 -0.06568 1.57912 D45 -0.38146 0.00002 0.00000 -0.06350 -0.06358 -0.44504 D46 0.60950 -0.00036 0.00000 -0.06268 -0.06340 0.54610 D47 -1.51164 0.00001 0.00000 -0.05913 -0.05905 -1.57070 D48 2.74528 -0.00009 0.00000 -0.05693 -0.05695 2.68833 D49 -1.95599 0.00011 0.00000 0.05648 0.05433 -1.90166 D50 -0.00544 -0.00009 0.00000 0.07123 0.06943 0.06400 D51 1.88031 -0.00027 0.00000 0.02708 0.02571 1.90602 D52 3.08256 -0.00028 0.00000 -0.06591 -0.06499 3.01757 D53 -1.25008 -0.00047 0.00000 -0.05116 -0.04989 -1.29996 D54 0.63567 -0.00066 0.00000 -0.09531 -0.09361 0.54206 D55 0.61453 0.00006 0.00000 0.00288 0.00132 0.61585 D56 2.56507 -0.00014 0.00000 0.01763 0.01643 2.58150 D57 -1.83237 -0.00032 0.00000 -0.02652 -0.02730 -1.85966 D58 -0.00051 0.00023 0.00000 -0.03634 -0.03569 -0.03620 D59 3.13420 0.00029 0.00000 -0.01446 -0.01358 3.12062 D60 -0.46792 -0.00007 0.00000 -0.10324 -0.10347 -0.57138 D61 2.66680 0.00000 0.00000 -0.08136 -0.08136 2.58544 D62 3.12514 0.00010 0.00000 -0.02942 -0.02863 3.09652 D63 -0.02333 0.00016 0.00000 -0.00753 -0.00652 -0.02985 D64 0.38262 -0.00018 0.00000 -0.02569 -0.02710 0.35551 D65 2.51139 -0.00019 0.00000 -0.01373 -0.01519 2.49620 D66 -1.68925 -0.00012 0.00000 -0.01863 -0.01998 -1.70923 D67 -1.69267 0.00012 0.00000 0.00455 0.00531 -1.68735 D68 -0.94188 0.00029 0.00000 0.00312 0.00319 -0.93869 D69 -0.01566 0.00009 0.00000 0.02462 0.02542 0.00976 D70 -2.41029 0.00016 0.00000 0.02718 0.02747 -2.38282 D71 0.29692 -0.00027 0.00000 0.01846 0.01850 0.31542 D72 -1.75008 -0.00011 0.00000 0.00136 0.00197 -1.74811 D73 1.28430 -0.00006 0.00000 -0.01830 -0.01825 1.26605 D74 2.16627 -0.00028 0.00000 0.01759 0.01752 2.18379 D75 0.11927 -0.00011 0.00000 0.00049 0.00099 0.12026 D76 -3.12954 -0.00007 0.00000 -0.01917 -0.01923 3.13441 D77 -1.53521 -0.00024 0.00000 0.02453 0.02432 -1.51089 D78 2.70097 -0.00008 0.00000 0.00744 0.00779 2.70876 D79 -0.54784 -0.00003 0.00000 -0.01223 -0.01243 -0.56027 D80 1.82866 0.00010 0.00000 -0.02533 -0.02524 1.80342 D81 -0.09946 -0.00006 0.00000 -0.00246 -0.00296 -0.10242 D82 -2.80716 0.00008 0.00000 -0.00443 -0.00450 -2.81166 D83 -1.78626 0.00016 0.00000 -0.05445 -0.05401 -1.84028 D84 -0.08780 0.00024 0.00000 0.00110 0.00089 -0.08691 D85 3.13829 0.00014 0.00000 0.01318 0.01284 -3.13206 D86 -0.38746 0.00007 0.00000 0.13762 0.13917 -0.24829 D87 1.75877 0.00012 0.00000 0.15531 0.15566 1.91443 D88 -2.53578 0.00016 0.00000 0.14994 0.15092 -2.38485 D89 2.76055 0.00001 0.00000 0.11723 0.11850 2.87904 D90 -1.37641 0.00006 0.00000 0.13492 0.13498 -1.24143 D91 0.61223 0.00010 0.00000 0.12955 0.13024 0.74248 D92 0.04584 0.00020 0.00000 0.00235 0.00271 0.04855 D93 2.07827 -0.00001 0.00000 -0.00474 -0.00475 2.07352 D94 -1.97888 -0.00011 0.00000 -0.01329 -0.01314 -1.99202 D95 0.02410 -0.00027 0.00000 -0.00191 -0.00204 0.02206 D96 -2.00662 -0.00002 0.00000 0.00253 0.00223 -2.00439 D97 2.06255 -0.00005 0.00000 0.00009 -0.00017 2.06238 D98 1.10557 0.00031 0.00000 0.03571 0.03528 1.14085 D99 1.44724 0.00037 0.00000 0.04315 0.04230 1.48954 D100 -0.90570 0.00021 0.00000 0.03355 0.03296 -0.87274 D101 -0.56402 0.00027 0.00000 0.04098 0.03998 -0.52404 D102 -3.03513 0.00017 0.00000 0.02907 0.02890 -3.00623 D103 -2.69346 0.00023 0.00000 0.03650 0.03592 -2.65753 Item Value Threshold Converged? Maximum Force 0.002116 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.312446 0.001800 NO RMS Displacement 0.060580 0.001200 NO Predicted change in Energy=-5.175732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652102 -0.161079 1.317183 2 6 0 0.860260 -0.954749 0.064969 3 6 0 2.291761 1.538504 0.458748 4 6 0 1.007452 1.330455 1.190584 5 1 0 -0.400612 -0.250428 1.654856 6 1 0 1.274463 -0.612000 2.121596 7 1 0 0.201686 1.862139 0.646369 8 1 0 1.049830 1.789422 2.196837 9 6 0 -0.979754 -0.808559 -1.070044 10 6 0 -1.433803 0.480406 -0.814968 11 1 0 2.868193 2.406046 0.769403 12 1 0 0.647687 -2.016600 0.134663 13 6 0 2.693841 0.703021 -0.500104 14 6 0 1.930570 -0.531300 -0.898495 15 1 0 1.499631 -0.354656 -1.908684 16 1 0 2.643501 -1.375720 -1.031654 17 1 0 3.619750 0.863226 -1.047863 18 8 0 -1.795592 -1.726223 -0.376935 19 8 0 -2.432005 0.454383 0.151017 20 6 0 -2.706740 -0.950875 0.445614 21 1 0 -1.145503 1.464214 -1.101081 22 1 0 -0.508797 -1.252917 -1.925364 23 1 0 -3.732940 -1.172994 0.125889 24 1 0 -2.476135 -1.141504 1.503173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497091 0.000000 3 C 2.512762 2.901822 0.000000 4 C 1.538497 2.551633 1.492755 0.000000 5 H 1.109150 2.147931 3.446712 2.167345 0.000000 6 H 1.112539 2.125736 2.902521 2.170533 1.776079 7 H 2.178595 2.950696 2.123288 1.108204 2.417179 8 H 2.176335 3.480126 2.150884 1.106793 2.560960 9 C 2.963281 2.166859 4.306822 3.692534 2.841126 10 C 3.050995 2.845468 4.076978 3.271780 2.775182 11 H 3.435296 3.977810 1.086927 2.190125 4.304181 12 H 2.200303 1.085160 3.930239 3.528056 2.555246 13 C 2.866688 2.535652 1.333828 2.469010 3.889545 14 C 2.584719 1.501045 2.501330 2.946613 3.468847 15 H 3.340957 2.159679 3.133091 3.561923 4.039876 16 H 3.310296 2.135357 3.292069 3.865020 4.213103 17 H 3.930595 3.486864 2.118828 3.471750 4.970737 18 O 3.363171 2.800714 5.297477 4.433672 2.872650 19 O 3.354170 3.582188 4.856334 3.698387 2.623900 20 C 3.558824 3.587254 5.584101 4.422065 2.696501 21 H 3.423589 3.351737 3.775363 3.147194 3.330173 22 H 3.613020 2.434060 4.617266 4.322263 3.719498 23 H 4.655292 4.598785 6.615137 5.465541 3.780645 24 H 3.283549 3.637972 5.568312 4.282951 2.263806 6 7 8 9 10 6 H 0.000000 7 H 3.073843 0.000000 8 H 2.413079 1.768781 0.000000 9 C 3.912377 3.387404 4.641253 0.000000 10 C 4.141433 2.592203 4.117393 1.390200 0.000000 11 H 3.671105 2.724194 2.392538 5.340782 4.972474 12 H 2.512698 3.937687 4.347423 2.357805 3.386657 13 C 3.258409 2.978051 3.340139 4.013104 4.145618 14 C 3.091591 3.332295 3.967686 2.928531 3.514191 15 H 4.044760 3.623139 4.653460 2.656444 3.240151 16 H 3.521437 4.388844 4.793857 3.667577 4.485150 17 H 4.209767 3.943527 4.241510 4.893955 5.073381 18 O 4.112103 4.232330 5.203892 1.409999 2.278591 19 O 4.331081 3.027124 4.253338 2.279265 1.389321 20 C 4.332866 4.051208 4.968684 2.302162 2.293033 21 H 4.533492 2.242062 3.975111 2.279021 1.064357 22 H 4.468633 4.101484 5.355155 1.072766 2.256773 23 H 5.419561 4.996420 5.994967 3.023755 2.984120 24 H 3.837943 4.114209 4.637233 2.995238 3.015100 11 12 13 14 15 11 H 0.000000 12 H 4.989323 0.000000 13 C 2.131277 3.462083 0.000000 14 C 3.505570 2.217955 1.504940 0.000000 15 H 4.082473 2.768237 2.128125 1.112382 0.000000 16 H 4.194764 2.398812 2.146216 1.113125 1.766406 17 H 2.499518 4.304060 1.087664 2.195527 2.592133 18 O 6.335664 2.513098 5.106017 3.947677 3.884062 19 O 5.681856 3.948484 5.173015 4.594030 4.511615 20 C 6.515645 3.533361 5.726781 4.846371 4.857133 21 H 4.527197 4.105930 3.959943 3.672239 3.310172 22 H 5.661612 2.482817 4.014219 2.743303 2.200212 23 H 7.536484 4.461125 6.724196 5.791069 5.673531 24 H 6.456421 3.520920 5.843291 5.055632 5.297793 16 17 18 19 20 16 H 0.000000 17 H 2.442581 0.000000 18 O 4.500784 6.039977 0.000000 19 O 5.523473 6.182896 2.332123 0.000000 20 C 5.566677 6.748771 1.451875 1.461854 0.000000 21 H 4.735672 4.803296 3.335550 2.059757 3.265330 22 H 3.278839 4.721543 2.068210 3.305293 3.247109 23 H 6.483826 7.719192 2.076586 2.083607 1.097565 24 H 5.717594 6.905544 2.083229 2.092159 1.099067 21 22 23 24 21 H 0.000000 22 H 2.909921 0.000000 23 H 3.892962 3.822188 0.000000 24 H 3.916949 3.954453 1.864796 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678692 0.584015 1.165115 2 6 0 0.574559 -0.843553 0.726382 3 6 0 2.722337 0.830649 -0.275948 4 6 0 1.471139 1.487729 0.204748 5 1 0 -0.333705 1.014179 1.307324 6 1 0 1.167206 0.605422 2.164435 7 1 0 0.845126 1.739306 -0.674418 8 1 0 1.698778 2.449898 0.702144 9 6 0 -1.179877 -0.972789 -0.538738 10 6 0 -1.201635 0.242644 -1.213206 11 1 0 3.551965 1.503089 -0.478316 12 1 0 0.047863 -1.510679 1.400997 13 6 0 2.802833 -0.491640 -0.431409 14 6 0 1.678458 -1.435676 -0.100621 15 1 0 1.277770 -1.837464 -1.057391 16 1 0 2.088972 -2.320606 0.435498 17 1 0 3.707111 -0.970812 -0.799769 18 8 0 -2.206896 -0.978030 0.427337 19 8 0 -2.114186 1.104672 -0.617916 20 6 0 -2.795781 0.349049 0.431597 21 1 0 -0.636911 0.695254 -1.993646 22 1 0 -0.908467 -1.964481 -0.844861 23 1 0 -3.853811 0.257066 0.154539 24 1 0 -2.587590 0.824114 1.400575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1927815 0.7576171 0.6794778 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 376.5059577970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007429 0.002372 0.000924 Ang= -0.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0409 S= 0.6362 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.388150260482E-01 A.U. after 22 cycles NFock= 21 Conv=0.67D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0371 S= 0.6345 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0371, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449872 -0.001223898 -0.001388200 2 6 0.001359689 0.004307601 0.001183020 3 6 0.001429295 0.000874573 0.001456735 4 6 -0.001845627 -0.001627346 0.002362725 5 1 0.000203097 -0.000700587 0.000527193 6 1 -0.000061188 -0.000308394 -0.000063263 7 1 -0.001717668 0.000967501 -0.000041866 8 1 -0.000392849 -0.000051896 0.000356570 9 6 0.001597734 0.000705849 -0.001033766 10 6 -0.002727176 -0.000559023 0.001224048 11 1 0.000596377 0.000672634 -0.001956564 12 1 0.000415985 0.000164577 -0.000163989 13 6 0.001931222 -0.003527247 -0.001794739 14 6 -0.001317859 0.000474185 0.000822096 15 1 -0.000589150 -0.000468035 0.000006120 16 1 0.000650192 0.000372285 -0.000146358 17 1 0.000324402 -0.000332164 -0.000450519 18 8 0.000365147 -0.000041700 -0.000218188 19 8 -0.000760676 -0.000735338 0.000967973 20 6 0.000275855 0.000574379 -0.000522094 21 1 0.000745924 -0.000438593 -0.000594470 22 1 0.000100156 -0.000228240 0.000381271 23 1 -0.000086273 -0.000048062 0.000053507 24 1 -0.000046739 0.001176939 -0.000967242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004307601 RMS 0.001151535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003877411 RMS 0.000590024 Search for a saddle point. Step number 38 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 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 0 0 0 0 0 0 0 Eigenvalues --- -0.05750 -0.00096 0.00026 0.00157 0.00418 Eigenvalues --- 0.00602 0.00697 0.00940 0.01094 0.01180 Eigenvalues --- 0.01400 0.01617 0.01783 0.01891 0.02047 Eigenvalues --- 0.02347 0.02449 0.02649 0.02706 0.02966 Eigenvalues --- 0.03199 0.03229 0.03349 0.03595 0.03678 Eigenvalues --- 0.03955 0.04180 0.04386 0.04531 0.04804 Eigenvalues --- 0.05090 0.05487 0.05904 0.06329 0.06697 Eigenvalues --- 0.06944 0.07752 0.08439 0.10106 0.10613 Eigenvalues --- 0.11826 0.14300 0.18610 0.19758 0.21710 Eigenvalues --- 0.22474 0.22753 0.23282 0.24867 0.25161 Eigenvalues --- 0.25494 0.25978 0.26129 0.26350 0.26440 Eigenvalues --- 0.27382 0.28107 0.28281 0.30213 0.31076 Eigenvalues --- 0.32145 0.32799 0.33935 0.38644 0.45061 Eigenvalues --- 0.56685 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.81790 0.19112 0.13271 -0.12057 0.11309 D77 D6 D70 A27 D3 1 0.10643 -0.09524 -0.09103 -0.08917 -0.08602 RFO step: Lambda0=6.125353516D-09 Lambda=-1.51531271D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.04928786 RMS(Int)= 0.00189417 Iteration 2 RMS(Cart)= 0.00181822 RMS(Int)= 0.00094737 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00094736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82909 -0.00187 0.00000 -0.02100 -0.02178 2.80731 R2 2.90734 -0.00038 0.00000 -0.00331 -0.00438 2.90296 R3 2.09599 0.00022 0.00000 0.00529 0.00579 2.10178 R4 2.10239 0.00005 0.00000 0.00381 0.00381 2.10620 R5 4.09477 -0.00010 0.00000 -0.00285 -0.00139 4.09338 R6 2.05065 -0.00025 0.00000 0.00376 0.00376 2.05441 R7 2.83656 -0.00129 0.00000 -0.00621 -0.00642 2.83015 R8 2.82090 0.00388 0.00000 0.01703 0.01846 2.83936 R9 7.70437 0.00087 0.00000 -0.12880 -0.13100 7.57337 R10 2.05399 0.00029 0.00000 0.00083 0.00083 2.05482 R11 2.52057 0.00271 0.00000 0.00611 0.00704 2.52761 R12 2.09420 0.00164 0.00000 -0.00082 -0.00069 2.09352 R13 2.09154 0.00029 0.00000 0.00199 0.00199 2.09353 R14 4.27797 0.00013 0.00000 -0.06821 -0.06788 4.21009 R15 7.77473 -0.00078 0.00000 -0.19434 -0.19388 7.58084 R16 2.62710 -0.00026 0.00000 0.00199 0.00249 2.62959 R17 2.66451 -0.00025 0.00000 0.00001 0.00102 2.66553 R18 2.02723 -0.00017 0.00000 -0.00121 -0.00121 2.02603 R19 2.62544 0.00048 0.00000 0.00100 -0.00028 2.62516 R20 2.01134 -0.00004 0.00000 0.00023 0.00023 2.01157 R21 2.84392 -0.00193 0.00000 -0.01003 -0.00931 2.83461 R22 2.05539 0.00045 0.00000 0.00198 0.00198 2.05737 R23 2.10210 0.00015 0.00000 0.00056 0.00056 2.10265 R24 2.10350 0.00015 0.00000 0.00435 0.00435 2.10785 R25 2.74365 0.00017 0.00000 -0.00247 -0.00165 2.74199 R26 2.76250 -0.00067 0.00000 0.00799 0.00720 2.76970 R27 2.07410 0.00007 0.00000 -0.00068 -0.00068 2.07341 R28 2.07694 -0.00055 0.00000 0.00035 0.00097 2.07791 A1 1.99656 -0.00024 0.00000 -0.00349 -0.00432 1.99224 A2 1.92187 0.00040 0.00000 0.00771 0.00660 1.92847 A3 1.88822 -0.00033 0.00000 -0.00544 -0.00454 1.88368 A4 1.89903 -0.00031 0.00000 0.00936 0.01095 1.90998 A5 1.89993 0.00037 0.00000 -0.00126 -0.00164 1.89830 A6 1.85268 0.00013 0.00000 -0.00750 -0.00773 1.84495 A7 1.85906 -0.00010 0.00000 0.01364 0.01347 1.87254 A8 2.02394 -0.00047 0.00000 -0.00754 -0.00747 2.01647 A9 2.07883 0.00158 0.00000 0.02968 0.02904 2.10787 A10 1.50406 0.00004 0.00000 0.00527 0.00510 1.50916 A11 1.82373 -0.00049 0.00000 -0.02609 -0.02557 1.79816 A12 2.04535 -0.00099 0.00000 -0.02141 -0.02095 2.02441 A13 0.83765 -0.00008 0.00000 0.05740 0.05707 0.89472 A14 2.01241 0.00042 0.00000 -0.00121 0.00443 2.01684 A15 2.12291 -0.00007 0.00000 0.02449 0.02119 2.14410 A16 2.46716 0.00012 0.00000 -0.04722 -0.04958 2.41757 A17 1.45888 0.00000 0.00000 0.01024 0.00973 1.46861 A18 2.14784 -0.00034 0.00000 -0.02330 -0.02564 2.12220 A19 1.95431 -0.00072 0.00000 0.00882 0.00901 1.96332 A20 1.91516 0.00040 0.00000 0.00988 0.00856 1.92372 A21 1.91352 0.00005 0.00000 -0.00473 -0.00471 1.90881 A22 1.89435 -0.00002 0.00000 0.00057 0.00099 1.89535 A23 1.93369 0.00070 0.00000 -0.00380 -0.00354 1.93016 A24 1.84976 -0.00039 0.00000 -0.01161 -0.01135 1.83840 A25 2.64980 0.00005 0.00000 -0.01040 -0.01302 2.63678 A26 1.59151 -0.00023 0.00000 0.03537 0.03406 1.62556 A27 1.81707 0.00027 0.00000 0.02279 0.02270 1.83977 A28 1.76190 0.00028 0.00000 -0.00661 -0.00653 1.75537 A29 1.58769 -0.00031 0.00000 -0.01469 -0.01461 1.57308 A30 1.90103 -0.00039 0.00000 -0.00714 -0.00738 1.89365 A31 2.31004 0.00046 0.00000 0.00906 0.00891 2.31894 A32 1.95666 -0.00017 0.00000 -0.00363 -0.00330 1.95336 A33 1.57029 -0.00084 0.00000 -0.01780 -0.01778 1.55251 A34 2.03107 0.00070 0.00000 0.03119 0.03004 2.06111 A35 1.15554 -0.00022 0.00000 -0.01663 -0.01678 1.13875 A36 1.92289 0.00052 0.00000 0.00954 0.00965 1.93255 A37 2.37348 -0.00114 0.00000 -0.03106 -0.03101 2.34246 A38 1.98104 0.00061 0.00000 0.02145 0.02124 2.00228 A39 2.15455 -0.00125 0.00000 -0.00719 -0.00723 2.14732 A40 2.12514 0.00110 0.00000 0.00738 0.00739 2.13253 A41 2.00340 0.00015 0.00000 -0.00008 -0.00008 2.00332 A42 2.00766 0.00076 0.00000 -0.00395 -0.00494 2.00272 A43 1.92992 -0.00079 0.00000 -0.00893 -0.00822 1.92170 A44 1.89596 0.00036 0.00000 0.01294 0.01278 1.90874 A45 1.88246 0.00056 0.00000 0.01712 0.01699 1.89945 A46 1.90607 -0.00106 0.00000 -0.01417 -0.01335 1.89271 A47 1.83377 0.00009 0.00000 -0.00329 -0.00335 1.83042 A48 1.86925 0.00007 0.00000 0.00294 0.00194 1.87119 A49 1.86832 -0.00057 0.00000 -0.00884 -0.00856 1.85976 A50 1.85589 0.00035 0.00000 0.00253 0.00262 1.85850 A51 1.88983 0.00027 0.00000 -0.00258 -0.00183 1.88800 A52 1.89742 -0.00046 0.00000 0.00993 0.00935 1.90677 A53 1.88762 -0.00012 0.00000 0.00766 0.00664 1.89426 A54 1.89780 0.00001 0.00000 -0.02393 -0.02322 1.87459 A55 2.02793 0.00000 0.00000 0.00625 0.00626 2.03419 A56 0.51529 0.00035 0.00000 0.03519 0.03527 0.55056 A57 1.76050 0.00000 0.00000 0.06762 0.06725 1.82776 A58 1.37917 -0.00022 0.00000 0.05955 0.06068 1.43985 D1 -1.53667 -0.00015 0.00000 0.02869 0.02797 -1.50869 D2 3.10864 0.00001 0.00000 0.01813 0.01778 3.12643 D3 0.51646 0.00013 0.00000 0.02393 0.02374 0.54020 D4 0.60820 -0.00041 0.00000 0.04447 0.04444 0.65264 D5 -1.02967 -0.00026 0.00000 0.03392 0.03424 -0.99543 D6 2.66133 -0.00014 0.00000 0.03971 0.04020 2.70153 D7 2.62586 -0.00023 0.00000 0.03661 0.03619 2.66205 D8 0.98799 -0.00007 0.00000 0.02605 0.02600 1.01398 D9 -1.60419 0.00004 0.00000 0.03185 0.03195 -1.57224 D10 -0.76313 0.00054 0.00000 0.06854 0.06800 -0.69512 D11 1.34162 0.00031 0.00000 0.08176 0.08124 1.42287 D12 -2.91676 0.00010 0.00000 0.07069 0.06971 -2.84706 D13 -2.92031 0.00042 0.00000 0.05372 0.05394 -2.86637 D14 -0.81556 0.00020 0.00000 0.06695 0.06718 -0.74838 D15 1.20924 -0.00002 0.00000 0.05588 0.05565 1.26488 D16 1.35108 0.00024 0.00000 0.05825 0.05811 1.40919 D17 -2.82735 0.00001 0.00000 0.07148 0.07135 -2.75601 D18 -0.80256 -0.00020 0.00000 0.06041 0.05981 -0.74275 D19 0.11665 -0.00018 0.00000 -0.14853 -0.14767 -0.03102 D20 2.31773 -0.00042 0.00000 -0.14107 -0.14074 2.17699 D21 -1.92329 -0.00007 0.00000 -0.14185 -0.14134 -2.06463 D22 0.61448 0.00024 0.00000 -0.00940 -0.00943 0.60505 D23 -1.35606 0.00048 0.00000 -0.00657 -0.00625 -1.36231 D24 2.95932 0.00070 0.00000 0.00098 0.00077 2.96009 D25 2.63847 -0.00024 0.00000 -0.01476 -0.01467 2.62380 D26 0.66793 0.00000 0.00000 -0.01193 -0.01150 0.65644 D27 -1.29987 0.00022 0.00000 -0.00437 -0.00448 -1.30435 D28 -1.60071 -0.00128 0.00000 -0.03705 -0.03632 -1.63703 D29 2.71194 -0.00104 0.00000 -0.03422 -0.03315 2.67879 D30 0.74413 -0.00083 0.00000 -0.02666 -0.02613 0.71800 D31 -0.01675 0.00040 0.00000 -0.08301 -0.08353 -0.10029 D32 -2.15417 -0.00029 0.00000 -0.09577 -0.09594 -2.25011 D33 2.12524 -0.00018 0.00000 -0.09432 -0.09464 2.03059 D34 2.05469 0.00083 0.00000 -0.06785 -0.06889 1.98580 D35 -0.08273 0.00015 0.00000 -0.08061 -0.08130 -0.16402 D36 -2.08651 0.00026 0.00000 -0.07916 -0.08000 -2.16651 D37 -2.60232 0.00034 0.00000 -0.08168 -0.08180 -2.68413 D38 1.54344 -0.00035 0.00000 -0.09444 -0.09421 1.44924 D39 -0.46034 -0.00024 0.00000 -0.09299 -0.09291 -0.55325 D40 1.29665 -0.00018 0.00000 0.00001 -0.00148 1.29516 D41 -0.82015 -0.00021 0.00000 -0.01837 -0.01879 -0.83894 D42 -2.84431 -0.00012 0.00000 -0.00257 -0.00375 -2.84806 D43 -2.58727 -0.00033 0.00000 -0.08013 -0.08087 -2.66814 D44 1.57912 -0.00035 0.00000 -0.09852 -0.09818 1.48094 D45 -0.44504 -0.00027 0.00000 -0.08272 -0.08314 -0.52818 D46 0.54610 -0.00019 0.00000 -0.08230 -0.08267 0.46343 D47 -1.57070 -0.00021 0.00000 -0.10069 -0.09998 -1.67067 D48 2.68833 -0.00013 0.00000 -0.08489 -0.08493 2.60339 D49 -1.90166 -0.00038 0.00000 0.04464 0.04344 -1.85822 D50 0.06400 -0.00010 0.00000 0.05233 0.05082 0.11482 D51 1.90602 0.00030 0.00000 0.06075 0.05913 1.96515 D52 3.01757 -0.00095 0.00000 -0.09299 -0.09101 2.92656 D53 -1.29996 -0.00067 0.00000 -0.08530 -0.08363 -1.38359 D54 0.54206 -0.00027 0.00000 -0.07688 -0.07531 0.46674 D55 0.61585 -0.00042 0.00000 -0.00723 -0.00656 0.60928 D56 2.58150 -0.00013 0.00000 0.00047 0.00082 2.58232 D57 -1.85966 0.00026 0.00000 0.00889 0.00913 -1.85053 D58 -0.03620 -0.00004 0.00000 0.02061 0.02078 -0.01542 D59 3.12062 -0.00013 0.00000 0.01172 0.01150 3.13212 D60 -0.57138 0.00000 0.00000 -0.06169 -0.06221 -0.63359 D61 2.58544 -0.00009 0.00000 -0.07058 -0.07149 2.51395 D62 3.09652 0.00012 0.00000 0.01840 0.01904 3.11556 D63 -0.02985 0.00002 0.00000 0.00950 0.00976 -0.02009 D64 0.35551 0.00003 0.00000 -0.05482 -0.05725 0.29826 D65 2.49620 -0.00063 0.00000 -0.03736 -0.03995 2.45625 D66 -1.70923 -0.00002 0.00000 -0.04783 -0.04969 -1.75892 D67 -1.68735 0.00010 0.00000 0.10714 0.10666 -1.58070 D68 -0.93869 0.00023 0.00000 0.17202 0.17266 -0.76603 D69 0.00976 0.00006 0.00000 0.05704 0.05762 0.06738 D70 -2.38282 0.00023 0.00000 0.09915 0.09766 -2.28516 D71 0.31542 0.00047 0.00000 0.03199 0.03150 0.34692 D72 -1.74811 -0.00004 0.00000 0.00374 0.00449 -1.74362 D73 1.26605 -0.00010 0.00000 0.00541 0.00555 1.27160 D74 2.18379 0.00076 0.00000 0.03189 0.03125 2.21504 D75 0.12026 0.00025 0.00000 0.00364 0.00424 0.12450 D76 3.13441 0.00018 0.00000 0.00531 0.00530 3.13972 D77 -1.51089 0.00041 0.00000 0.02568 0.02495 -1.48594 D78 2.70876 -0.00010 0.00000 -0.00256 -0.00205 2.70671 D79 -0.56027 -0.00016 0.00000 -0.00089 -0.00099 -0.56127 D80 1.80342 0.00028 0.00000 -0.00357 -0.00430 1.79911 D81 -0.10242 0.00000 0.00000 -0.02361 -0.02419 -0.12661 D82 -2.81166 0.00002 0.00000 -0.02347 -0.02391 -2.83557 D83 -1.84028 0.00003 0.00000 0.01969 0.01943 -1.82084 D84 -0.08691 -0.00036 0.00000 0.01813 0.01768 -0.06923 D85 -3.13206 -0.00017 0.00000 0.02088 0.02086 -3.11120 D86 -0.24829 -0.00011 0.00000 0.06556 0.06482 -0.18347 D87 1.91443 -0.00017 0.00000 0.06444 0.06380 1.97823 D88 -2.38485 -0.00030 0.00000 0.06236 0.06184 -2.32302 D89 2.87904 -0.00001 0.00000 0.07395 0.07354 2.95258 D90 -1.24143 -0.00007 0.00000 0.07284 0.07252 -1.16890 D91 0.74248 -0.00020 0.00000 0.07076 0.07056 0.81303 D92 0.04855 -0.00018 0.00000 0.03436 0.03486 0.08342 D93 2.07352 -0.00001 0.00000 0.04328 0.04302 2.11654 D94 -1.99202 -0.00014 0.00000 0.05600 0.05596 -1.93606 D95 0.02206 0.00031 0.00000 -0.03235 -0.03230 -0.01023 D96 -2.00439 -0.00012 0.00000 -0.03438 -0.03477 -2.03916 D97 2.06238 -0.00004 0.00000 -0.03139 -0.03159 2.03079 D98 1.14085 -0.00032 0.00000 -0.04826 -0.05056 1.09028 D99 1.48954 -0.00003 0.00000 -0.00448 -0.00526 1.48428 D100 -0.87274 -0.00049 0.00000 -0.04377 -0.04614 -0.91888 D101 -0.52404 -0.00020 0.00000 0.00002 -0.00083 -0.52487 D102 -3.00623 -0.00033 0.00000 -0.03930 -0.04089 -3.04712 D103 -2.65753 -0.00004 0.00000 0.00448 0.00441 -2.65312 Item Value Threshold Converged? Maximum Force 0.003877 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.244794 0.001800 NO RMS Displacement 0.049167 0.001200 NO Predicted change in Energy=-1.001860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656917 -0.185546 1.347607 2 6 0 0.861827 -0.954486 0.093158 3 6 0 2.240463 1.547827 0.414310 4 6 0 1.004603 1.306455 1.234046 5 1 0 -0.390635 -0.295248 1.704853 6 1 0 1.294974 -0.643171 2.138615 7 1 0 0.162722 1.862025 0.775908 8 1 0 1.120506 1.734959 2.249072 9 6 0 -0.951504 -0.771558 -1.077507 10 6 0 -1.427385 0.511276 -0.824143 11 1 0 2.793630 2.452535 0.654868 12 1 0 0.636529 -2.016387 0.152294 13 6 0 2.651647 0.708678 -0.542665 14 6 0 1.932057 -0.563787 -0.878910 15 1 0 1.505157 -0.475221 -1.902610 16 1 0 2.683110 -1.385224 -0.951942 17 1 0 3.544374 0.898624 -1.136171 18 8 0 -1.783199 -1.696801 -0.412807 19 8 0 -2.450361 0.479571 0.115176 20 6 0 -2.701188 -0.933638 0.411983 21 1 0 -1.118737 1.488090 -1.113428 22 1 0 -0.455309 -1.212331 -1.919508 23 1 0 -3.724667 -1.178829 0.101781 24 1 0 -2.456684 -1.095601 1.471731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485564 0.000000 3 C 2.526508 2.874951 0.000000 4 C 1.536181 2.536507 1.502523 0.000000 5 H 1.112216 2.144952 3.461951 2.175731 0.000000 6 H 1.114554 2.113865 2.944087 2.168779 1.774959 7 H 2.182571 2.981212 2.132247 1.107841 2.413083 8 H 2.171611 3.456588 2.157701 1.107849 2.588719 9 C 2.968436 2.166123 4.218260 3.672570 2.878016 10 C 3.089721 2.868866 4.007656 3.283750 2.849764 11 H 3.464810 3.956662 1.087364 2.202172 4.335012 12 H 2.186589 1.087148 3.917254 3.513823 2.535316 13 C 2.889933 2.524647 1.337551 2.495354 3.913398 14 C 2.593536 1.497649 2.495284 2.970279 3.484659 15 H 3.371548 2.150966 3.162517 3.641913 4.079241 16 H 3.291293 2.143557 3.265787 3.852410 4.206485 17 H 3.960050 3.484441 2.127355 3.497812 4.998105 18 O 3.367063 2.793420 5.234652 4.416278 2.896216 19 O 3.408291 3.609376 4.820216 3.724565 2.714754 20 C 3.565375 3.577312 5.529700 4.407572 2.723547 21 H 3.465646 3.368184 3.690769 3.170520 3.413669 22 H 3.600747 2.419123 4.509142 4.291914 3.739147 23 H 4.662292 4.591985 6.566208 5.461195 3.803462 24 H 3.246247 3.596234 5.492635 4.219820 2.227884 6 7 8 9 10 6 H 0.000000 7 H 3.068382 0.000000 8 H 2.387078 1.761735 0.000000 9 C 3.925123 3.407698 4.652095 0.000000 10 C 4.185919 2.629282 4.175381 1.391517 0.000000 11 H 3.745781 2.699080 2.419865 5.236595 4.875749 12 H 2.502947 3.956699 4.324733 2.363019 3.406208 13 C 3.295044 3.043615 3.345361 3.931902 4.093495 14 C 3.085066 3.428342 3.965743 2.897850 3.527692 15 H 4.050170 3.799909 4.719038 2.608408 3.276594 16 H 3.468299 4.458973 4.735373 3.688193 4.528710 17 H 4.261591 4.002469 4.246701 4.796444 4.996578 18 O 4.134614 4.226688 5.224374 1.410539 2.274073 19 O 4.402544 3.029183 4.345182 2.287879 1.389174 20 C 4.362905 4.018725 5.010155 2.303529 2.288746 21 H 4.576468 2.313343 4.047415 2.266113 1.064479 22 H 4.455984 4.135081 5.342918 1.072127 2.261764 23 H 5.443566 4.981268 6.047869 3.040891 2.998549 24 H 3.837234 4.011609 4.627378 2.978119 2.985390 11 12 13 14 15 11 H 0.000000 12 H 4.987679 0.000000 13 C 2.120208 3.459718 0.000000 14 C 3.491845 2.202685 1.500013 0.000000 15 H 4.095438 2.711519 2.136705 1.112677 0.000000 16 H 4.162025 2.409605 2.133758 1.115424 1.766196 17 H 2.487183 4.314278 1.088711 2.191893 2.575517 18 O 6.269313 2.505306 5.046886 3.912046 3.811175 19 O 5.628792 3.969897 5.149343 4.613285 4.541939 20 C 6.458962 3.518542 5.679911 4.823915 4.822947 21 H 4.400414 4.118783 3.892178 3.684094 3.370789 22 H 5.533015 2.476082 3.903735 2.683835 2.094526 23 H 7.482039 4.441180 6.680971 5.773955 5.644794 24 H 6.389236 3.486651 5.779988 5.006935 5.240919 16 17 18 19 20 16 H 0.000000 17 H 2.447791 0.000000 18 O 4.509508 5.970136 0.000000 19 O 5.564955 6.138268 2.336764 0.000000 20 C 5.572691 6.690367 1.451000 1.465663 0.000000 21 H 4.768234 4.700276 3.328050 2.073596 3.270443 22 H 3.288730 4.589903 2.065951 3.314017 3.249230 23 H 6.497117 7.660763 2.074221 2.091489 1.097202 24 H 5.689952 6.840380 2.089619 2.078810 1.099582 21 22 23 24 21 H 0.000000 22 H 2.895199 0.000000 23 H 3.921742 3.843883 0.000000 24 H 3.892122 3.939497 1.868548 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685905 0.585732 1.209025 2 6 0 0.588419 -0.824591 0.752532 3 6 0 2.670337 0.833182 -0.335009 4 6 0 1.460647 1.503985 0.251718 5 1 0 -0.327356 1.008030 1.387886 6 1 0 1.194365 0.590929 2.200827 7 1 0 0.803786 1.835227 -0.576607 8 1 0 1.749508 2.430989 0.785151 9 6 0 -1.140533 -0.963171 -0.545009 10 6 0 -1.195207 0.252809 -1.219340 11 1 0 3.481236 1.497511 -0.623921 12 1 0 0.057059 -1.497759 1.420659 13 6 0 2.762665 -0.492505 -0.486908 14 6 0 1.677897 -1.440839 -0.069799 15 1 0 1.248090 -1.917113 -0.978908 16 1 0 2.142326 -2.279467 0.500447 17 1 0 3.641115 -0.966631 -0.921443 18 8 0 -2.178742 -0.992712 0.409385 19 8 0 -2.133207 1.096073 -0.637216 20 6 0 -2.783051 0.326336 0.427385 21 1 0 -0.621303 0.695840 -1.998745 22 1 0 -0.841711 -1.949057 -0.841977 23 1 0 -3.846710 0.218861 0.180543 24 1 0 -2.547291 0.820114 1.381158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1512349 0.7645344 0.6883063 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 376.5679095540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000520 -0.001665 -0.002397 Ang= -0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0371 S= 0.6345 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.391050241455E-01 A.U. after 21 cycles NFock= 20 Conv=0.80D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0391 S= 0.6354 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0391, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098584 0.002077810 0.002714118 2 6 -0.000219533 -0.004301949 -0.004142718 3 6 0.000404021 -0.001882037 0.000935579 4 6 0.003401784 0.001215265 -0.000587411 5 1 0.001382393 0.000181143 -0.000510320 6 1 -0.000205210 -0.000024955 0.000181080 7 1 -0.001463842 0.000185718 -0.000810208 8 1 0.000547595 0.000120796 -0.000141902 9 6 -0.001388396 0.000668542 0.001635210 10 6 -0.000034015 -0.000224582 -0.000047178 11 1 -0.000753176 0.000862332 -0.000259073 12 1 -0.000442423 -0.000321264 -0.000117619 13 6 -0.001789277 0.001543836 0.001663599 14 6 0.000620485 -0.000007985 0.000535089 15 1 0.000450955 0.000231228 -0.000256481 16 1 -0.000839125 -0.000267252 0.000322592 17 1 -0.000283366 0.000345063 0.000450652 18 8 -0.000155926 -0.000772026 0.000856954 19 8 0.001202837 -0.002695446 -0.001729506 20 6 0.000610426 0.002597763 0.000219057 21 1 -0.000765521 0.000358488 0.000555767 22 1 -0.000214243 0.000294720 -0.000402317 23 1 0.000196778 0.000386212 0.000034193 24 1 -0.000361805 -0.000571421 -0.001099159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004301949 RMS 0.001245295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003241886 RMS 0.000586162 Search for a saddle point. Step number 39 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05762 -0.00093 0.00028 0.00168 0.00464 Eigenvalues --- 0.00603 0.00704 0.00953 0.01100 0.01178 Eigenvalues --- 0.01399 0.01628 0.01782 0.01914 0.02034 Eigenvalues --- 0.02376 0.02523 0.02659 0.02757 0.02973 Eigenvalues --- 0.03215 0.03246 0.03367 0.03617 0.03715 Eigenvalues --- 0.03975 0.04193 0.04440 0.04564 0.04827 Eigenvalues --- 0.05142 0.05545 0.05922 0.06330 0.06851 Eigenvalues --- 0.06979 0.07842 0.08647 0.10123 0.10612 Eigenvalues --- 0.11996 0.14337 0.18748 0.19874 0.21818 Eigenvalues --- 0.22738 0.22872 0.23375 0.24931 0.25172 Eigenvalues --- 0.25508 0.26007 0.26141 0.26373 0.26452 Eigenvalues --- 0.27402 0.28170 0.28334 0.30266 0.31228 Eigenvalues --- 0.32389 0.32938 0.34266 0.38872 0.45152 Eigenvalues --- 0.56845 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.81801 0.18942 0.13306 -0.11999 0.11317 D77 D6 D70 A27 D3 1 0.10529 -0.09746 -0.09198 -0.08968 -0.08749 RFO step: Lambda0=2.538917361D-07 Lambda=-1.37343423D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.05260335 RMS(Int)= 0.00196857 Iteration 2 RMS(Cart)= 0.00218449 RMS(Int)= 0.00081387 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00081386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80731 0.00309 0.00000 0.01857 0.01732 2.82463 R2 2.90296 0.00075 0.00000 0.00032 0.00055 2.90351 R3 2.10178 -0.00097 0.00000 -0.00720 -0.00718 2.09460 R4 2.10620 0.00002 0.00000 -0.00208 -0.00208 2.10412 R5 4.09338 -0.00027 0.00000 0.00599 0.00640 4.09978 R6 2.05441 0.00040 0.00000 -0.00130 -0.00130 2.05311 R7 2.83015 -0.00044 0.00000 -0.00446 -0.00497 2.82518 R8 2.83936 -0.00324 0.00000 -0.01366 -0.01300 2.82636 R9 7.57337 0.00062 0.00000 -0.16924 -0.17015 7.40323 R10 2.05482 0.00028 0.00000 0.00316 0.00316 2.05798 R11 2.52761 -0.00186 0.00000 -0.00672 -0.00580 2.52181 R12 2.09352 0.00137 0.00000 0.01718 0.01734 2.11085 R13 2.09353 -0.00003 0.00000 0.00108 0.00108 2.09461 R14 4.21009 0.00070 0.00000 0.00014 0.00062 4.21071 R15 7.58084 -0.00027 0.00000 -0.19301 -0.19359 7.38726 R16 2.62959 -0.00070 0.00000 -0.00300 -0.00314 2.62644 R17 2.66553 0.00002 0.00000 0.00284 0.00327 2.66880 R18 2.02603 0.00010 0.00000 0.00143 0.00143 2.02746 R19 2.62516 -0.00206 0.00000 -0.00986 -0.00990 2.61526 R20 2.01157 -0.00004 0.00000 0.00074 0.00074 2.01232 R21 2.83461 0.00128 0.00000 0.00246 0.00298 2.83760 R22 2.05737 -0.00042 0.00000 0.00109 0.00109 2.05846 R23 2.10265 0.00008 0.00000 0.00035 0.00035 2.10300 R24 2.10785 -0.00039 0.00000 0.00016 0.00016 2.10801 R25 2.74199 -0.00036 0.00000 0.00560 0.00615 2.74815 R26 2.76970 -0.00208 0.00000 -0.01735 -0.01693 2.75277 R27 2.07341 -0.00028 0.00000 -0.00023 -0.00023 2.07318 R28 2.07791 -0.00065 0.00000 -0.00439 -0.00335 2.07456 A1 1.99224 0.00017 0.00000 0.01232 0.01131 2.00355 A2 1.92847 -0.00056 0.00000 -0.01852 -0.01939 1.90908 A3 1.88368 0.00023 0.00000 0.00173 0.00234 1.88603 A4 1.90998 0.00012 0.00000 0.00224 0.00300 1.91297 A5 1.89830 -0.00001 0.00000 0.00281 0.00288 1.90118 A6 1.84495 0.00005 0.00000 -0.00125 -0.00082 1.84413 A7 1.87254 -0.00022 0.00000 0.00380 0.00346 1.87600 A8 2.01647 0.00062 0.00000 0.00369 0.00426 2.02073 A9 2.10787 -0.00157 0.00000 -0.02818 -0.02942 2.07844 A10 1.50916 -0.00020 0.00000 -0.01315 -0.01374 1.49542 A11 1.79816 0.00095 0.00000 0.02388 0.02491 1.82307 A12 2.02441 0.00083 0.00000 0.01870 0.01949 2.04390 A13 0.89472 0.00019 0.00000 0.03362 0.03389 0.92861 A14 2.01684 -0.00043 0.00000 0.00459 0.00925 2.02609 A15 2.14410 -0.00008 0.00000 -0.00645 -0.00832 2.13578 A16 2.41757 -0.00032 0.00000 -0.07675 -0.07751 2.34007 A17 1.46861 -0.00027 0.00000 -0.00064 -0.00079 1.46782 A18 2.12220 0.00051 0.00000 0.00222 -0.00133 2.12087 A19 1.96332 0.00039 0.00000 0.00889 0.00904 1.97236 A20 1.92372 -0.00047 0.00000 -0.01196 -0.01217 1.91155 A21 1.90881 0.00021 0.00000 0.00113 0.00128 1.91009 A22 1.89535 0.00002 0.00000 0.00540 0.00501 1.90035 A23 1.93016 -0.00045 0.00000 -0.00863 -0.00829 1.92186 A24 1.83840 0.00028 0.00000 0.00473 0.00471 1.84312 A25 2.63678 -0.00004 0.00000 0.01140 0.00894 2.64573 A26 1.62556 0.00020 0.00000 0.04961 0.04918 1.67475 A27 1.83977 0.00037 0.00000 -0.00010 0.00016 1.83993 A28 1.75537 -0.00011 0.00000 -0.00079 -0.00107 1.75430 A29 1.57308 -0.00020 0.00000 0.00326 0.00323 1.57631 A30 1.89365 0.00018 0.00000 0.00487 0.00488 1.89852 A31 2.31894 -0.00043 0.00000 -0.01369 -0.01397 2.30498 A32 1.95336 0.00022 0.00000 0.00775 0.00802 1.96138 A33 1.55251 0.00040 0.00000 0.03037 0.02992 1.58243 A34 2.06111 -0.00031 0.00000 -0.00443 -0.00515 2.05596 A35 1.13875 0.00032 0.00000 -0.01225 -0.01194 1.12681 A36 1.93255 -0.00030 0.00000 -0.00473 -0.00448 1.92806 A37 2.34246 0.00064 0.00000 0.02465 0.02436 2.36683 A38 2.00228 -0.00031 0.00000 -0.01912 -0.01915 1.98313 A39 2.14732 0.00130 0.00000 0.02001 0.01921 2.16653 A40 2.13253 -0.00114 0.00000 -0.01531 -0.01492 2.11761 A41 2.00332 -0.00016 0.00000 -0.00472 -0.00432 1.99901 A42 2.00272 -0.00031 0.00000 0.00748 0.00508 2.00780 A43 1.92170 0.00055 0.00000 0.01281 0.01281 1.93452 A44 1.90874 -0.00058 0.00000 -0.01890 -0.01752 1.89122 A45 1.89945 -0.00057 0.00000 -0.00701 -0.00587 1.89358 A46 1.89271 0.00099 0.00000 0.00787 0.00820 1.90091 A47 1.83042 -0.00005 0.00000 -0.00324 -0.00350 1.82693 A48 1.87119 -0.00082 0.00000 -0.01006 -0.01023 1.86096 A49 1.85976 0.00083 0.00000 0.00736 0.00730 1.86705 A50 1.85850 0.00014 0.00000 0.00264 0.00259 1.86109 A51 1.88800 -0.00023 0.00000 0.00524 0.00536 1.89336 A52 1.90677 -0.00005 0.00000 -0.01581 -0.01586 1.89090 A53 1.89426 -0.00010 0.00000 -0.00744 -0.00765 1.88661 A54 1.87459 0.00028 0.00000 0.01605 0.01617 1.89076 A55 2.03419 -0.00001 0.00000 -0.00033 -0.00026 2.03393 A56 0.55056 0.00022 0.00000 0.03756 0.03676 0.58732 A57 1.82776 0.00027 0.00000 0.01764 0.01671 1.84447 A58 1.43985 0.00011 0.00000 -0.00193 -0.00207 1.43778 D1 -1.50869 0.00006 0.00000 0.04949 0.04913 -1.45956 D2 3.12643 0.00019 0.00000 0.06157 0.06188 -3.09488 D3 0.54020 0.00012 0.00000 0.06601 0.06568 0.60588 D4 0.65264 -0.00009 0.00000 0.04708 0.04616 0.69880 D5 -0.99543 0.00003 0.00000 0.05917 0.05891 -0.93651 D6 2.70153 -0.00004 0.00000 0.06361 0.06272 2.76425 D7 2.66205 -0.00020 0.00000 0.03670 0.03628 2.69834 D8 1.01398 -0.00007 0.00000 0.04878 0.04903 1.06302 D9 -1.57224 -0.00014 0.00000 0.05322 0.05283 -1.51940 D10 -0.69512 -0.00039 0.00000 0.01446 0.01438 -0.68075 D11 1.42287 -0.00043 0.00000 0.01896 0.01826 1.44113 D12 -2.84706 -0.00023 0.00000 0.01857 0.01783 -2.82922 D13 -2.86637 0.00013 0.00000 0.02807 0.02933 -2.83704 D14 -0.74838 0.00009 0.00000 0.03258 0.03322 -0.71516 D15 1.26488 0.00029 0.00000 0.03218 0.03279 1.29767 D16 1.40919 0.00001 0.00000 0.02682 0.02709 1.43628 D17 -2.75601 -0.00003 0.00000 0.03132 0.03098 -2.72503 D18 -0.74275 0.00017 0.00000 0.03093 0.03055 -0.71219 D19 -0.03102 0.00000 0.00000 -0.14590 -0.14521 -0.17623 D20 2.17699 -0.00010 0.00000 -0.14169 -0.14238 2.03461 D21 -2.06463 -0.00002 0.00000 -0.13797 -0.13796 -2.20259 D22 0.60505 -0.00030 0.00000 0.00317 0.00308 0.60813 D23 -1.36231 -0.00057 0.00000 -0.00178 -0.00186 -1.36417 D24 2.96009 -0.00074 0.00000 -0.01028 -0.01061 2.94948 D25 2.62380 0.00027 0.00000 0.00320 0.00348 2.62728 D26 0.65644 0.00000 0.00000 -0.00175 -0.00145 0.65498 D27 -1.30435 -0.00017 0.00000 -0.01025 -0.01020 -1.31456 D28 -1.63703 0.00112 0.00000 0.02047 0.02140 -1.61564 D29 2.67879 0.00085 0.00000 0.01552 0.01646 2.69525 D30 0.71800 0.00068 0.00000 0.00702 0.00771 0.72571 D31 -0.10029 -0.00041 0.00000 -0.12403 -0.12322 -0.22351 D32 -2.25011 0.00014 0.00000 -0.13039 -0.12948 -2.37959 D33 2.03059 0.00022 0.00000 -0.12293 -0.12237 1.90822 D34 1.98580 -0.00087 0.00000 -0.11658 -0.11666 1.86913 D35 -0.16402 -0.00032 0.00000 -0.12294 -0.12292 -0.28694 D36 -2.16651 -0.00024 0.00000 -0.11548 -0.11581 -2.28232 D37 -2.68413 -0.00041 0.00000 -0.11498 -0.11454 -2.79866 D38 1.44924 0.00014 0.00000 -0.12133 -0.12080 1.32844 D39 -0.55325 0.00022 0.00000 -0.11388 -0.11368 -0.66693 D40 1.29516 -0.00022 0.00000 0.01663 0.01542 1.31058 D41 -0.83894 0.00010 0.00000 0.02213 0.02135 -0.81759 D42 -2.84806 -0.00001 0.00000 0.01810 0.01740 -2.83066 D43 -2.66814 -0.00037 0.00000 -0.08813 -0.08892 -2.75707 D44 1.48094 -0.00005 0.00000 -0.08263 -0.08300 1.39794 D45 -0.52818 -0.00016 0.00000 -0.08667 -0.08695 -0.61513 D46 0.46343 -0.00011 0.00000 -0.04679 -0.04708 0.41635 D47 -1.67067 0.00021 0.00000 -0.04129 -0.04115 -1.71182 D48 2.60339 0.00010 0.00000 -0.04533 -0.04510 2.55829 D49 -1.85822 -0.00010 0.00000 0.05219 0.05064 -1.80758 D50 0.11482 -0.00028 0.00000 0.06321 0.06155 0.17637 D51 1.96515 -0.00041 0.00000 0.03691 0.03563 2.00078 D52 2.92656 0.00015 0.00000 -0.06395 -0.06190 2.86466 D53 -1.38359 -0.00003 0.00000 -0.05293 -0.05099 -1.43458 D54 0.46674 -0.00016 0.00000 -0.07922 -0.07691 0.38984 D55 0.60928 -0.00008 0.00000 0.00263 0.00116 0.61044 D56 2.58232 -0.00026 0.00000 0.01365 0.01207 2.59439 D57 -1.85053 -0.00039 0.00000 -0.01264 -0.01385 -1.86438 D58 -0.01542 0.00029 0.00000 -0.01826 -0.01809 -0.03351 D59 3.13212 0.00015 0.00000 -0.01444 -0.01396 3.11816 D60 -0.63359 0.00023 0.00000 -0.07859 -0.07855 -0.71214 D61 2.51395 0.00009 0.00000 -0.07477 -0.07442 2.43953 D62 3.11556 0.00056 0.00000 0.02553 0.02605 -3.14157 D63 -0.02009 0.00042 0.00000 0.02935 0.03018 0.01010 D64 0.29826 -0.00017 0.00000 -0.01739 -0.01809 0.28017 D65 2.45625 0.00002 0.00000 -0.01047 -0.01142 2.44483 D66 -1.75892 -0.00034 0.00000 -0.01534 -0.01609 -1.77501 D67 -1.58070 0.00000 0.00000 0.10426 0.10525 -1.47545 D68 -0.76603 0.00004 0.00000 0.12647 0.12679 -0.63924 D69 0.06738 -0.00011 0.00000 0.00346 0.00378 0.07115 D70 -2.28516 -0.00015 0.00000 0.02015 0.01976 -2.26540 D71 0.34692 -0.00056 0.00000 0.00476 0.00437 0.35129 D72 -1.74362 -0.00034 0.00000 -0.00242 -0.00198 -1.74560 D73 1.27160 -0.00004 0.00000 0.00411 0.00426 1.27586 D74 2.21504 -0.00045 0.00000 0.00574 0.00515 2.22019 D75 0.12450 -0.00023 0.00000 -0.00145 -0.00121 0.12329 D76 3.13972 0.00006 0.00000 0.00508 0.00504 -3.13843 D77 -1.48594 -0.00041 0.00000 0.00741 0.00690 -1.47904 D78 2.70671 -0.00019 0.00000 0.00022 0.00055 2.70725 D79 -0.56127 0.00011 0.00000 0.00675 0.00679 -0.55447 D80 1.79911 0.00053 0.00000 0.00125 0.00115 1.80026 D81 -0.12661 0.00011 0.00000 0.00012 -0.00015 -0.12676 D82 -2.83557 0.00030 0.00000 0.00620 0.00602 -2.82955 D83 -1.82084 0.00012 0.00000 -0.02973 -0.02903 -1.84987 D84 -0.06923 0.00029 0.00000 0.00266 0.00258 -0.06665 D85 -3.11120 -0.00003 0.00000 -0.00576 -0.00540 -3.11660 D86 -0.18347 0.00003 0.00000 0.10353 0.10483 -0.07864 D87 1.97823 0.00009 0.00000 0.12028 0.12078 2.09901 D88 -2.32302 0.00025 0.00000 0.11695 0.11787 -2.20515 D89 2.95258 0.00016 0.00000 0.09993 0.10091 3.05349 D90 -1.16890 0.00021 0.00000 0.11667 0.11686 -1.05205 D91 0.81303 0.00038 0.00000 0.11334 0.11395 0.92699 D92 0.08342 0.00007 0.00000 0.00134 0.00156 0.08498 D93 2.11654 -0.00009 0.00000 -0.00337 -0.00335 2.11319 D94 -1.93606 -0.00030 0.00000 -0.01099 -0.01079 -1.94685 D95 -0.01023 -0.00024 0.00000 -0.00263 -0.00275 -0.01298 D96 -2.03916 0.00000 0.00000 -0.00643 -0.00654 -2.04570 D97 2.03079 -0.00009 0.00000 -0.01172 -0.01185 2.01894 D98 1.09028 0.00059 0.00000 -0.00180 -0.00200 1.08828 D99 1.48428 0.00075 0.00000 0.03245 0.03182 1.51610 D100 -0.91888 0.00031 0.00000 -0.00539 -0.00539 -0.92427 D101 -0.52487 0.00047 0.00000 0.02886 0.02843 -0.49644 D102 -3.04712 0.00023 0.00000 -0.00801 -0.00794 -3.05507 D103 -2.65312 0.00039 0.00000 0.02624 0.02588 -2.62724 Item Value Threshold Converged? Maximum Force 0.003242 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.246750 0.001800 NO RMS Displacement 0.052497 0.001200 NO Predicted change in Energy=-8.941325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681517 -0.222782 1.353979 2 6 0 0.863680 -0.990344 0.084382 3 6 0 2.183148 1.568889 0.390074 4 6 0 0.994764 1.277841 1.250301 5 1 0 -0.354560 -0.361850 1.722475 6 1 0 1.339654 -0.676447 2.129105 7 1 0 0.108148 1.816527 0.836233 8 1 0 1.148558 1.693648 2.266197 9 6 0 -0.950052 -0.758836 -1.083332 10 6 0 -1.394560 0.532143 -0.823559 11 1 0 2.677233 2.523836 0.563138 12 1 0 0.603285 -2.044238 0.127879 13 6 0 2.598648 0.730854 -0.561714 14 6 0 1.962188 -0.598107 -0.850776 15 1 0 1.603455 -0.596033 -1.904231 16 1 0 2.747933 -1.389372 -0.821367 17 1 0 3.453590 0.969799 -1.193009 18 8 0 -1.799895 -1.673642 -0.423480 19 8 0 -2.413590 0.513932 0.112670 20 6 0 -2.696735 -0.884572 0.405922 21 1 0 -1.084843 1.513268 -1.098191 22 1 0 -0.464229 -1.194009 -1.935200 23 1 0 -3.728972 -1.094761 0.099504 24 1 0 -2.449519 -1.073534 1.458712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494728 0.000000 3 C 2.528654 2.895534 0.000000 4 C 1.536471 2.553667 1.495645 0.000000 5 H 1.108416 2.135993 3.455865 2.175364 0.000000 6 H 1.113453 2.122729 2.962641 2.170366 1.770503 7 H 2.180732 3.002437 2.136821 1.117015 2.396841 8 H 2.173240 3.470632 2.146107 1.108419 2.603856 9 C 2.981586 2.169511 4.172071 3.657350 2.895646 10 C 3.101883 2.870883 3.917619 3.250512 2.891905 11 H 3.486003 3.983420 1.089034 2.203496 4.343157 12 H 2.197076 1.086458 3.952138 3.528356 2.508114 13 C 2.873098 2.527859 1.334483 2.480935 3.890110 14 C 2.577194 1.495021 2.506872 2.978190 3.470556 15 H 3.406643 2.158084 3.207299 3.719272 4.128155 16 H 3.219183 2.128383 3.246211 3.805186 4.141545 17 H 3.948896 3.490203 2.116385 3.480011 4.977483 18 O 3.379610 2.796329 5.200049 4.395784 2.900848 19 O 3.415155 3.606126 4.724392 3.673504 2.756460 20 C 3.570626 3.576470 5.461958 4.360754 2.737214 21 H 3.485260 3.385749 3.591350 3.145729 3.464901 22 H 3.615898 2.425600 4.477623 4.287904 3.752747 23 H 4.667598 4.593864 6.490964 5.409922 3.815475 24 H 3.246250 3.587896 5.439301 4.175582 2.228211 6 7 8 9 10 6 H 0.000000 7 H 3.066438 0.000000 8 H 2.381735 1.772667 0.000000 9 C 3.945795 3.381865 4.651686 0.000000 10 C 4.201767 2.581217 4.166909 1.389855 0.000000 11 H 3.805677 2.678631 2.434434 5.161782 4.740176 12 H 2.533377 3.956315 4.340682 2.352051 3.396227 13 C 3.287259 3.055410 3.320665 3.883881 4.006714 14 C 3.045222 3.480506 3.953436 2.925929 3.542028 15 H 4.042754 3.945444 4.779335 2.687150 3.380639 16 H 3.346162 4.471453 4.647157 3.760491 4.566451 17 H 4.267938 4.003343 4.219388 4.732047 4.881863 18 O 4.167357 4.172383 5.221722 1.412270 2.278124 19 O 4.423783 2.929071 4.326465 2.278662 1.383936 20 C 4.393759 3.917712 4.989401 2.298823 2.283499 21 H 4.592220 2.292856 4.042242 2.276148 1.064873 22 H 4.476656 4.131801 5.347091 1.072884 2.254077 23 H 5.475878 4.872561 6.021634 3.038806 2.991378 24 H 3.868455 3.909168 4.610367 2.968068 2.983270 11 12 13 14 15 11 H 0.000000 12 H 5.035673 0.000000 13 C 2.118078 3.486853 0.000000 14 C 3.500996 2.212617 1.501591 0.000000 15 H 4.120011 2.688328 2.133867 1.112862 0.000000 16 H 4.151512 2.435042 2.141276 1.115509 1.764033 17 H 2.470185 4.353550 1.089290 2.190829 2.525998 18 O 6.215860 2.493314 5.014767 3.936068 3.864797 19 O 5.491731 3.955502 5.062053 4.616524 4.629963 20 C 6.365650 3.508884 5.620232 4.833934 4.889959 21 H 4.234912 4.124182 3.803694 3.715309 3.510812 22 H 5.471092 2.473615 3.869467 2.723706 2.152638 23 H 7.372154 4.435173 6.618825 5.791286 5.718256 24 H 6.326667 3.468861 5.729043 5.002292 5.288099 16 17 18 19 20 16 H 0.000000 17 H 2.490333 0.000000 18 O 4.574043 5.931194 0.000000 19 O 5.579992 6.027969 2.334429 0.000000 20 C 5.604059 6.619802 1.454256 1.456702 0.000000 21 H 4.815821 4.571841 3.335106 2.056800 3.257329 22 H 3.405404 4.536763 2.073488 3.303157 3.249722 23 H 6.548671 7.584338 2.080854 2.078051 1.097079 24 H 5.684367 6.786275 2.079613 2.081626 1.097811 21 22 23 24 21 H 0.000000 22 H 2.900879 0.000000 23 H 3.902269 3.848171 0.000000 24 H 3.884796 3.933769 1.866787 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698571 0.526577 1.256119 2 6 0 0.585083 -0.874622 0.748208 3 6 0 2.613507 0.869870 -0.359202 4 6 0 1.434937 1.494611 0.317280 5 1 0 -0.313483 0.920736 1.477410 6 1 0 1.230183 0.497296 2.234029 7 1 0 0.727704 1.869479 -0.461833 8 1 0 1.753143 2.390599 0.886966 9 6 0 -1.133736 -0.951800 -0.573336 10 6 0 -1.164859 0.282432 -1.211613 11 1 0 3.374888 1.556793 -0.725850 12 1 0 0.027964 -1.562063 1.378631 13 6 0 2.717207 -0.448091 -0.541052 14 6 0 1.704109 -1.447148 -0.061163 15 1 0 1.311713 -2.002860 -0.941885 16 1 0 2.222117 -2.220775 0.553270 17 1 0 3.573206 -0.883282 -1.055278 18 8 0 -2.182750 -1.001863 0.370895 19 8 0 -2.097716 1.112496 -0.614912 20 6 0 -2.766134 0.329497 0.415676 21 1 0 -0.593238 0.760272 -1.972450 22 1 0 -0.839350 -1.927388 -0.908961 23 1 0 -3.827943 0.253022 0.150540 24 1 0 -2.535293 0.775143 1.392048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1189206 0.7751336 0.6982406 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 376.9497028358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.013553 -0.000203 -0.001472 Ang= -1.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0391 S= 0.6354 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.393177487553E-01 A.U. after 22 cycles NFock= 21 Conv=0.93D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0381 S= 0.6349 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0381, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443874 -0.001912346 -0.000893964 2 6 0.000144904 0.001595322 0.001546566 3 6 -0.001398418 0.000632688 -0.001094307 4 6 -0.002258943 0.001643076 0.001134157 5 1 -0.000381181 0.000821319 0.000922979 6 1 0.000284268 -0.000115568 -0.000307392 7 1 0.002196473 -0.001013988 0.000951980 8 1 -0.000449709 -0.000105785 0.000025142 9 6 0.000915583 -0.000471177 -0.001141022 10 6 0.001002541 0.000749491 -0.001333240 11 1 -0.000648919 -0.000326840 0.000875953 12 1 0.000402398 0.000205906 -0.000249512 13 6 0.002129883 -0.001741057 -0.002143289 14 6 0.000145498 0.000058458 -0.000621501 15 1 -0.000477993 -0.000245041 0.000391990 16 1 0.000649229 0.000409626 -0.000020930 17 1 0.000137412 -0.000414736 -0.000243066 18 8 0.000355460 0.002194142 -0.000299265 19 8 -0.002090100 0.001566990 0.002145728 20 6 -0.000297277 -0.002750289 0.000293249 21 1 0.000839026 -0.000313204 -0.000601754 22 1 -0.000168174 -0.000356732 0.000477522 23 1 0.000012071 -0.000540822 -0.000081226 24 1 -0.000600158 0.000430567 0.000265202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750289 RMS 0.001046614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002843034 RMS 0.000509010 Search for a saddle point. Step number 40 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05775 -0.00069 0.00032 0.00189 0.00458 Eigenvalues --- 0.00603 0.00709 0.00963 0.01111 0.01177 Eigenvalues --- 0.01399 0.01625 0.01783 0.01921 0.02015 Eigenvalues --- 0.02392 0.02567 0.02690 0.02837 0.02976 Eigenvalues --- 0.03228 0.03252 0.03379 0.03632 0.03730 Eigenvalues --- 0.03982 0.04205 0.04486 0.04585 0.04845 Eigenvalues --- 0.05161 0.05595 0.05928 0.06331 0.06929 Eigenvalues --- 0.07073 0.07885 0.08815 0.10121 0.10618 Eigenvalues --- 0.12169 0.14389 0.18920 0.19974 0.21897 Eigenvalues --- 0.22872 0.23057 0.23479 0.24952 0.25181 Eigenvalues --- 0.25524 0.26032 0.26151 0.26392 0.26462 Eigenvalues --- 0.27423 0.28245 0.28400 0.30300 0.31371 Eigenvalues --- 0.32596 0.33066 0.34627 0.39073 0.45286 Eigenvalues --- 0.57008 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.81939 0.18495 0.13221 -0.12132 0.11244 D77 D6 D70 A27 D3 1 0.10464 -0.09598 -0.09134 -0.08883 -0.08655 RFO step: Lambda0=1.133885715D-06 Lambda=-1.11814156D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.05273453 RMS(Int)= 0.00290243 Iteration 2 RMS(Cart)= 0.00341869 RMS(Int)= 0.00082335 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00082334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82463 -0.00052 0.00000 -0.00954 -0.01062 2.81400 R2 2.90351 0.00007 0.00000 0.00403 0.00332 2.90683 R3 2.09460 0.00066 0.00000 0.00392 0.00414 2.09874 R4 2.10412 0.00000 0.00000 0.00094 0.00094 2.10506 R5 4.09978 0.00044 0.00000 0.00110 0.00262 4.10240 R6 2.05311 -0.00031 0.00000 0.00020 0.00020 2.05330 R7 2.82518 0.00050 0.00000 0.00053 0.00040 2.82558 R8 2.82636 0.00171 0.00000 0.00406 0.00534 2.83170 R9 7.40323 -0.00089 0.00000 -0.22915 -0.23122 7.17201 R10 2.05798 -0.00044 0.00000 -0.00059 -0.00059 2.05738 R11 2.52181 0.00276 0.00000 0.00562 0.00655 2.52836 R12 2.11085 -0.00220 0.00000 -0.01559 -0.01510 2.09575 R13 2.09461 -0.00008 0.00000 -0.00052 -0.00052 2.09408 R14 4.21071 0.00016 0.00000 0.08788 0.08791 4.29862 R15 7.38726 0.00038 0.00000 -0.08928 -0.08888 7.29838 R16 2.62644 0.00034 0.00000 0.00500 0.00546 2.63190 R17 2.66880 -0.00050 0.00000 -0.00331 -0.00245 2.66636 R18 2.02746 -0.00031 0.00000 -0.00139 -0.00139 2.02607 R19 2.61526 0.00284 0.00000 0.01166 0.01040 2.62566 R20 2.01232 0.00011 0.00000 -0.00077 -0.00077 2.01154 R21 2.83760 -0.00099 0.00000 -0.00593 -0.00507 2.83252 R22 2.05846 0.00016 0.00000 -0.00058 -0.00058 2.05788 R23 2.10300 -0.00022 0.00000 -0.00099 -0.00099 2.10202 R24 2.10801 0.00017 0.00000 0.00172 0.00172 2.10972 R25 2.74815 -0.00016 0.00000 -0.00489 -0.00388 2.74427 R26 2.75277 0.00140 0.00000 0.01113 0.01022 2.76299 R27 2.07318 0.00011 0.00000 0.00042 0.00042 2.07360 R28 2.07456 0.00015 0.00000 0.00270 0.00301 2.07758 A1 2.00355 -0.00007 0.00000 -0.00218 -0.00336 2.00018 A2 1.90908 0.00063 0.00000 0.01517 0.01445 1.92353 A3 1.88603 -0.00033 0.00000 -0.00702 -0.00604 1.87999 A4 1.91297 -0.00038 0.00000 -0.01184 -0.01005 1.90292 A5 1.90118 0.00018 0.00000 0.00008 -0.00011 1.90107 A6 1.84413 -0.00001 0.00000 0.00656 0.00586 1.84999 A7 1.87600 0.00000 0.00000 0.00339 0.00330 1.87930 A8 2.02073 -0.00040 0.00000 -0.00042 -0.00039 2.02034 A9 2.07844 0.00102 0.00000 0.01367 0.01271 2.09115 A10 1.49542 0.00034 0.00000 0.00894 0.00886 1.50427 A11 1.82307 -0.00059 0.00000 -0.01619 -0.01547 1.80760 A12 2.04390 -0.00059 0.00000 -0.01225 -0.01152 2.03238 A13 0.92861 0.00037 0.00000 0.06375 0.06356 0.99217 A14 2.02609 -0.00058 0.00000 -0.00751 -0.00283 2.02326 A15 2.13578 0.00062 0.00000 0.02039 0.01709 2.15287 A16 2.34007 -0.00031 0.00000 -0.06462 -0.06588 2.27418 A17 1.46782 0.00031 0.00000 0.01234 0.01196 1.47978 A18 2.12087 -0.00004 0.00000 -0.01259 -0.01402 2.10685 A19 1.97236 -0.00058 0.00000 0.01109 0.01108 1.98344 A20 1.91155 0.00021 0.00000 0.00000 -0.00079 1.91075 A21 1.91009 0.00002 0.00000 -0.00378 -0.00393 1.90617 A22 1.90035 0.00003 0.00000 -0.01205 -0.01177 1.88858 A23 1.92186 0.00053 0.00000 0.00586 0.00607 1.92793 A24 1.84312 -0.00018 0.00000 -0.00207 -0.00164 1.84147 A25 2.64573 -0.00051 0.00000 -0.02663 -0.02657 2.61916 A26 1.67475 0.00025 0.00000 0.05073 0.05002 1.72477 A27 1.83993 0.00009 0.00000 0.00872 0.00908 1.84901 A28 1.75430 -0.00014 0.00000 -0.00501 -0.00492 1.74938 A29 1.57631 -0.00002 0.00000 -0.00932 -0.00954 1.56677 A30 1.89852 -0.00029 0.00000 -0.00225 -0.00252 1.89600 A31 2.30498 0.00031 0.00000 0.01028 0.00995 2.31493 A32 1.96138 0.00000 0.00000 -0.00580 -0.00533 1.95605 A33 1.58243 -0.00028 0.00000 0.00845 0.00803 1.59047 A34 2.05596 0.00000 0.00000 0.02413 0.02312 2.07908 A35 1.12681 -0.00008 0.00000 -0.04258 -0.04220 1.08461 A36 1.92806 -0.00001 0.00000 -0.00049 -0.00020 1.92786 A37 2.36683 -0.00041 0.00000 -0.01449 -0.01489 2.35194 A38 1.98313 0.00039 0.00000 0.01339 0.01332 1.99645 A39 2.16653 -0.00108 0.00000 -0.00797 -0.00834 2.15819 A40 2.11761 0.00102 0.00000 0.00716 0.00734 2.12495 A41 1.99901 0.00006 0.00000 0.00078 0.00095 1.99996 A42 2.00780 0.00021 0.00000 -0.00390 -0.00533 2.00247 A43 1.93452 -0.00052 0.00000 -0.00866 -0.00788 1.92664 A44 1.89122 0.00043 0.00000 0.00860 0.00864 1.89986 A45 1.89358 0.00035 0.00000 0.00903 0.00923 1.90281 A46 1.90091 -0.00061 0.00000 -0.00633 -0.00561 1.89530 A47 1.82693 0.00013 0.00000 0.00168 0.00153 1.82846 A48 1.86096 0.00133 0.00000 0.01002 0.00925 1.87020 A49 1.86705 -0.00068 0.00000 -0.00234 -0.00201 1.86505 A50 1.86109 -0.00036 0.00000 -0.00333 -0.00308 1.85801 A51 1.89336 0.00015 0.00000 -0.00431 -0.00392 1.88944 A52 1.89090 0.00036 0.00000 0.01106 0.01115 1.90206 A53 1.88661 0.00008 0.00000 0.00463 0.00405 1.89067 A54 1.89076 -0.00020 0.00000 -0.00643 -0.00669 1.88407 A55 2.03393 -0.00007 0.00000 -0.00190 -0.00176 2.03216 A56 0.58732 -0.00027 0.00000 0.01527 0.01483 0.60215 A57 1.84447 0.00009 0.00000 0.00111 0.00081 1.84528 A58 1.43778 0.00020 0.00000 0.01005 0.01093 1.44871 D1 -1.45956 0.00025 0.00000 0.03160 0.03117 -1.42839 D2 -3.09488 -0.00001 0.00000 0.01964 0.01932 -3.07556 D3 0.60588 0.00014 0.00000 0.02193 0.02173 0.62762 D4 0.69880 0.00018 0.00000 0.02633 0.02680 0.72560 D5 -0.93651 -0.00008 0.00000 0.01436 0.01495 -0.92156 D6 2.76425 0.00007 0.00000 0.01666 0.01736 2.78161 D7 2.69834 0.00031 0.00000 0.03819 0.03799 2.73633 D8 1.06302 0.00006 0.00000 0.02623 0.02614 1.08916 D9 -1.51940 0.00020 0.00000 0.02852 0.02855 -1.49085 D10 -0.68075 0.00045 0.00000 0.07603 0.07535 -0.60540 D11 1.44113 0.00024 0.00000 0.06811 0.06719 1.50832 D12 -2.82922 0.00015 0.00000 0.06351 0.06260 -2.76663 D13 -2.83704 -0.00002 0.00000 0.06691 0.06664 -2.77039 D14 -0.71516 -0.00023 0.00000 0.05899 0.05848 -0.65668 D15 1.29767 -0.00033 0.00000 0.05439 0.05389 1.35156 D16 1.43628 0.00011 0.00000 0.06550 0.06519 1.50147 D17 -2.72503 -0.00011 0.00000 0.05758 0.05703 -2.66799 D18 -0.71219 -0.00020 0.00000 0.05298 0.05244 -0.65976 D19 -0.17623 0.00012 0.00000 -0.08623 -0.08543 -0.26166 D20 2.03461 0.00020 0.00000 -0.08663 -0.08667 1.94795 D21 -2.20259 0.00021 0.00000 -0.08886 -0.08864 -2.29123 D22 0.60813 0.00025 0.00000 0.00012 0.00040 0.60853 D23 -1.36417 0.00059 0.00000 0.00168 0.00214 -1.36203 D24 2.94948 0.00060 0.00000 0.00992 0.00985 2.95933 D25 2.62728 -0.00006 0.00000 0.00270 0.00305 2.63033 D26 0.65498 0.00028 0.00000 0.00426 0.00478 0.65976 D27 -1.31456 0.00029 0.00000 0.01250 0.01249 -1.30206 D28 -1.61564 -0.00061 0.00000 -0.00847 -0.00739 -1.62302 D29 2.69525 -0.00027 0.00000 -0.00690 -0.00565 2.68960 D30 0.72571 -0.00026 0.00000 0.00134 0.00206 0.72777 D31 -0.22351 0.00001 0.00000 -0.09731 -0.09760 -0.32111 D32 -2.37959 -0.00020 0.00000 -0.09942 -0.09955 -2.47913 D33 1.90822 -0.00032 0.00000 -0.10167 -0.10201 1.80622 D34 1.86913 0.00017 0.00000 -0.09726 -0.09782 1.77132 D35 -0.28694 -0.00004 0.00000 -0.09937 -0.09977 -0.38671 D36 -2.28232 -0.00016 0.00000 -0.10162 -0.10223 -2.38455 D37 -2.79866 0.00009 0.00000 -0.09883 -0.09873 -2.89739 D38 1.32844 -0.00012 0.00000 -0.10094 -0.10068 1.22777 D39 -0.66693 -0.00024 0.00000 -0.10319 -0.10314 -0.77007 D40 1.31058 0.00000 0.00000 -0.00541 -0.00668 1.30391 D41 -0.81759 0.00010 0.00000 -0.00422 -0.00458 -0.82218 D42 -2.83066 0.00001 0.00000 0.00187 0.00074 -2.82992 D43 -2.75707 -0.00004 0.00000 -0.07871 -0.07921 -2.83628 D44 1.39794 0.00007 0.00000 -0.07752 -0.07712 1.32082 D45 -0.61513 -0.00002 0.00000 -0.07143 -0.07179 -0.68692 D46 0.41635 -0.00021 0.00000 -0.08886 -0.08902 0.32733 D47 -1.71182 -0.00011 0.00000 -0.08767 -0.08693 -1.79875 D48 2.55829 -0.00020 0.00000 -0.08158 -0.08160 2.47669 D49 -1.80758 0.00001 0.00000 0.04897 0.04739 -1.76020 D50 0.17637 -0.00017 0.00000 0.05920 0.05795 0.23431 D51 2.00078 0.00026 0.00000 0.04856 0.04689 2.04767 D52 2.86466 0.00034 0.00000 -0.04502 -0.04355 2.82111 D53 -1.43458 0.00017 0.00000 -0.03479 -0.03299 -1.46757 D54 0.38984 0.00059 0.00000 -0.04542 -0.04405 0.34579 D55 0.61044 0.00023 0.00000 0.00232 0.00252 0.61296 D56 2.59439 0.00006 0.00000 0.01255 0.01308 2.60747 D57 -1.86438 0.00049 0.00000 0.00192 0.00202 -1.86236 D58 -0.03351 0.00006 0.00000 0.01197 0.01202 -0.02149 D59 3.11816 0.00004 0.00000 0.01679 0.01661 3.13476 D60 -0.71214 -0.00027 0.00000 -0.07949 -0.07998 -0.79212 D61 2.43953 -0.00029 0.00000 -0.07467 -0.07540 2.36413 D62 -3.14157 -0.00011 0.00000 0.00114 0.00152 -3.14005 D63 0.01010 -0.00013 0.00000 0.00596 0.00611 0.01620 D64 0.28017 0.00004 0.00000 -0.05072 -0.05298 0.22719 D65 2.44483 -0.00054 0.00000 -0.04485 -0.04745 2.39738 D66 -1.77501 0.00000 0.00000 -0.04515 -0.04708 -1.82209 D67 -1.47545 0.00009 0.00000 0.05484 0.05443 -1.42102 D68 -0.63924 -0.00008 0.00000 0.10397 0.10350 -0.53574 D69 0.07115 0.00038 0.00000 0.05188 0.05217 0.12333 D70 -2.26540 0.00017 0.00000 0.09631 0.09626 -2.16914 D71 0.35129 0.00021 0.00000 0.02441 0.02372 0.37501 D72 -1.74560 0.00033 0.00000 -0.00552 -0.00511 -1.75071 D73 1.27586 0.00004 0.00000 -0.02274 -0.02276 1.25309 D74 2.22019 -0.00002 0.00000 0.02172 0.02116 2.24135 D75 0.12329 0.00011 0.00000 -0.00821 -0.00767 0.11562 D76 -3.13843 -0.00019 0.00000 -0.02544 -0.02532 3.11943 D77 -1.47904 -0.00002 0.00000 0.02370 0.02304 -1.45600 D78 2.70725 0.00011 0.00000 -0.00623 -0.00579 2.70146 D79 -0.55447 -0.00019 0.00000 -0.02345 -0.02344 -0.57791 D80 1.80026 -0.00020 0.00000 0.01915 0.01912 1.81938 D81 -0.12676 -0.00015 0.00000 0.01241 0.01203 -0.11473 D82 -2.82955 -0.00028 0.00000 0.00545 0.00538 -2.82417 D83 -1.84987 0.00023 0.00000 -0.02242 -0.02222 -1.87209 D84 -0.06665 -0.00012 0.00000 -0.00033 -0.00065 -0.06730 D85 -3.11660 0.00016 0.00000 0.01467 0.01501 -3.10159 D86 -0.07864 -0.00007 0.00000 0.08268 0.08201 0.00336 D87 2.09901 -0.00032 0.00000 0.07560 0.07504 2.17404 D88 -2.20515 -0.00030 0.00000 0.07901 0.07871 -2.12644 D89 3.05349 -0.00004 0.00000 0.07819 0.07776 3.13125 D90 -1.05205 -0.00030 0.00000 0.07111 0.07079 -0.98126 D91 0.92699 -0.00027 0.00000 0.07452 0.07446 1.00145 D92 0.08498 0.00005 0.00000 -0.01253 -0.01227 0.07271 D93 2.11319 0.00003 0.00000 -0.01100 -0.01108 2.10211 D94 -1.94685 0.00029 0.00000 -0.00882 -0.00841 -1.95525 D95 -0.01298 0.00009 0.00000 0.00834 0.00829 -0.00469 D96 -2.04570 0.00006 0.00000 0.01276 0.01243 -2.03327 D97 2.01894 0.00022 0.00000 0.01630 0.01636 2.03530 D98 1.08828 -0.00079 0.00000 -0.03291 -0.03389 1.05439 D99 1.51610 -0.00106 0.00000 -0.00283 -0.00417 1.51193 D100 -0.92427 -0.00045 0.00000 -0.03142 -0.03255 -0.95682 D101 -0.49644 -0.00072 0.00000 -0.00133 -0.00283 -0.49927 D102 -3.05507 -0.00036 0.00000 -0.03107 -0.03136 -3.08642 D103 -2.62724 -0.00063 0.00000 -0.00099 -0.00163 -2.62888 Item Value Threshold Converged? Maximum Force 0.002843 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.235259 0.001800 NO RMS Displacement 0.053710 0.001200 NO Predicted change in Energy=-6.648949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694717 -0.256805 1.379710 2 6 0 0.874628 -1.007011 0.106030 3 6 0 2.109726 1.580248 0.338891 4 6 0 0.995201 1.248752 1.284069 5 1 0 -0.337683 -0.396281 1.764603 6 1 0 1.369831 -0.712365 2.139691 7 1 0 0.085186 1.786922 0.949141 8 1 0 1.216034 1.641611 2.296430 9 6 0 -0.922173 -0.731460 -1.080716 10 6 0 -1.359390 0.564426 -0.817555 11 1 0 2.552739 2.568169 0.453178 12 1 0 0.606180 -2.059463 0.135981 13 6 0 2.538952 0.744939 -0.614070 14 6 0 1.975836 -0.627068 -0.831367 15 1 0 1.634671 -0.716054 -1.886349 16 1 0 2.803196 -1.370585 -0.736258 17 1 0 3.347612 1.015366 -1.291435 18 8 0 -1.789441 -1.639312 -0.436899 19 8 0 -2.400947 0.548240 0.101922 20 6 0 -2.703529 -0.855865 0.375232 21 1 0 -1.014836 1.538308 -1.074300 22 1 0 -0.428479 -1.174304 -1.923130 23 1 0 -3.726733 -1.060717 0.035878 24 1 0 -2.492453 -1.047479 1.437035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489107 0.000000 3 C 2.541716 2.876387 0.000000 4 C 1.538226 2.547701 1.498471 0.000000 5 H 1.110606 2.143257 3.453857 2.171089 0.000000 6 H 1.113950 2.113721 3.007723 2.172191 1.776571 7 H 2.175715 3.023263 2.124590 1.109023 2.368580 8 H 2.171665 3.453926 2.152768 1.108142 2.617227 9 C 2.982168 2.170896 4.068377 3.631773 2.924006 10 C 3.117972 2.883273 3.795265 3.229432 2.938432 11 H 3.505879 3.964655 1.088720 2.203898 4.343080 12 H 2.191866 1.086562 3.943263 3.523313 2.511864 13 C 2.894798 2.521478 1.337950 2.497985 3.903268 14 C 2.582097 1.495235 2.501934 2.992560 3.484923 15 H 3.429515 2.152185 3.232704 3.784302 4.161957 16 H 3.188027 2.135652 3.216250 3.769813 4.131427 17 H 3.973825 3.486914 2.123538 3.495930 4.991343 18 O 3.373786 2.791387 5.115752 4.365418 2.915362 19 O 3.444412 3.626047 4.633289 3.663607 2.813127 20 C 3.593874 3.591452 5.394757 4.351552 2.781870 21 H 3.488147 3.382589 3.429542 3.112234 3.501506 22 H 3.607233 2.417347 4.375704 4.264293 3.770005 23 H 4.690563 4.602210 6.413328 5.402619 3.862075 24 H 3.284281 3.620835 5.412109 4.178494 2.274729 6 7 8 9 10 6 H 0.000000 7 H 3.051910 0.000000 8 H 2.364196 1.764970 0.000000 9 C 3.952805 3.387822 4.648495 0.000000 10 C 4.221865 2.588921 4.182109 1.392743 0.000000 11 H 3.873693 2.635364 2.458225 5.031441 4.575424 12 H 2.532329 3.965771 4.328673 2.362162 3.414307 13 C 3.327729 3.090360 3.320413 3.791688 3.907821 14 C 3.033430 3.545717 3.937933 2.910588 3.541692 15 H 4.034743 4.087273 4.819697 2.680808 3.427295 16 H 3.280072 4.494218 4.559562 3.795458 4.591078 17 H 4.320797 4.032232 4.220021 4.618101 4.752239 18 O 4.180795 4.144202 5.221917 1.410975 2.277345 19 O 4.467706 2.903958 4.369654 2.285397 1.389439 20 C 4.441416 3.884666 5.029052 2.304017 2.290563 21 H 4.591503 2.316500 4.043423 2.271668 1.064464 22 H 4.466970 4.157241 5.332775 1.072150 2.260990 23 H 5.524703 4.844980 6.069894 3.036569 2.995622 24 H 3.939958 3.862136 4.660755 2.984078 2.994202 11 12 13 14 15 11 H 0.000000 12 H 5.030377 0.000000 13 C 2.112671 3.487529 0.000000 14 C 3.491764 2.205328 1.498907 0.000000 15 H 4.135500 2.636734 2.137971 1.112340 0.000000 16 H 4.122047 2.462160 2.135462 1.116417 1.765381 17 H 2.467123 4.359764 1.088983 2.188841 2.507171 18 O 6.111437 2.498744 4.944798 3.918871 3.831169 19 O 5.361204 3.980464 4.995392 4.626943 4.673101 20 C 6.273631 3.529882 5.570001 4.837839 4.894311 21 H 4.015145 4.127521 3.670239 3.700268 3.572318 22 H 5.342341 2.468596 3.768658 2.696691 2.113749 23 H 7.264622 4.447657 6.552987 5.784415 5.705998 24 H 6.284493 3.509755 5.721436 5.028717 5.309226 16 17 18 19 20 16 H 0.000000 17 H 2.509457 0.000000 18 O 4.610222 5.845242 0.000000 19 O 5.609594 5.933429 2.334448 0.000000 20 C 5.641309 6.549473 1.452206 1.462110 0.000000 21 H 4.811787 4.399041 3.332201 2.070034 3.268776 22 H 3.448320 4.410505 2.068171 3.310381 3.249573 23 H 6.582719 7.491211 2.076389 2.085860 1.097302 24 H 5.733367 6.768030 2.087132 2.082599 1.099407 21 22 23 24 21 H 0.000000 22 H 2.902170 0.000000 23 H 3.916863 3.837851 0.000000 24 H 3.895697 3.945476 1.867314 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701771 0.499970 1.309288 2 6 0 0.600981 -0.884116 0.769302 3 6 0 2.533923 0.890733 -0.408514 4 6 0 1.415683 1.498595 0.382348 5 1 0 -0.308611 0.891095 1.553407 6 1 0 1.252437 0.447326 2.276180 7 1 0 0.683303 1.931310 -0.329205 8 1 0 1.785826 2.353187 0.982885 9 6 0 -1.094318 -0.941269 -0.585499 10 6 0 -1.130007 0.304939 -1.206324 11 1 0 3.245790 1.591122 -0.842117 12 1 0 0.044341 -1.589786 1.379874 13 6 0 2.662107 -0.425890 -0.608972 14 6 0 1.720690 -1.447406 -0.045980 15 1 0 1.320351 -2.068634 -0.877308 16 1 0 2.304225 -2.159362 0.585680 17 1 0 3.482403 -0.839309 -1.193851 18 8 0 -2.154596 -1.013060 0.342675 19 8 0 -2.089384 1.115948 -0.612690 20 6 0 -2.768139 0.302145 0.394674 21 1 0 -0.533395 0.794363 -1.939537 22 1 0 -0.787092 -1.911746 -0.922088 23 1 0 -3.821614 0.201738 0.104536 24 1 0 -2.572268 0.749387 1.379714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0790022 0.7865130 0.7111428 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 377.2678393531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007165 -0.000620 -0.003498 Ang= -0.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0381 S= 0.6349 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.395933431037E-01 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0411 S= 0.6362 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0411, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000543845 0.001388090 0.000775504 2 6 -0.000265834 -0.002001547 -0.001370572 3 6 0.001319301 -0.002181569 -0.002211010 4 6 0.001238095 0.000321426 -0.000500265 5 1 0.000794266 -0.000203909 -0.000047451 6 1 -0.000197211 0.000060515 0.000212893 7 1 -0.001624989 0.000779481 -0.000067862 8 1 0.000601102 0.000222085 -0.000240058 9 6 -0.001098433 0.002169995 0.001386220 10 6 0.000122483 -0.002748898 0.000420582 11 1 -0.000862047 0.000296431 0.001519562 12 1 -0.000264419 -0.000169592 -0.000118622 13 6 -0.000652868 0.001250869 0.001870087 14 6 -0.000142208 -0.000175574 -0.000050293 15 1 0.000093600 -0.000112189 -0.000066070 16 1 -0.000227897 0.000057498 0.000286934 17 1 -0.000255330 0.000322217 0.000031627 18 8 -0.000221622 0.000072704 0.000271494 19 8 0.000826701 -0.000780804 -0.000755133 20 6 0.000912855 0.000996084 -0.000111971 21 1 -0.000386509 0.000027862 -0.000034089 22 1 -0.000116912 0.000271367 -0.000157864 23 1 0.000109574 0.000064815 0.000029928 24 1 -0.000245543 0.000072642 -0.001073573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748898 RMS 0.000886466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002072371 RMS 0.000384436 Search for a saddle point. Step number 41 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 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 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05786 -0.00029 0.00033 0.00197 0.00450 Eigenvalues --- 0.00603 0.00714 0.00977 0.01115 0.01173 Eigenvalues --- 0.01398 0.01620 0.01777 0.01924 0.02014 Eigenvalues --- 0.02396 0.02583 0.02713 0.02887 0.02981 Eigenvalues --- 0.03222 0.03265 0.03382 0.03648 0.03757 Eigenvalues --- 0.03988 0.04211 0.04528 0.04606 0.04858 Eigenvalues --- 0.05198 0.05638 0.05938 0.06332 0.06946 Eigenvalues --- 0.07188 0.07926 0.09048 0.10117 0.10606 Eigenvalues --- 0.12290 0.14422 0.19037 0.20055 0.21987 Eigenvalues --- 0.22936 0.23282 0.23571 0.24982 0.25189 Eigenvalues --- 0.25539 0.26051 0.26157 0.26414 0.26472 Eigenvalues --- 0.27439 0.28285 0.28483 0.30329 0.31479 Eigenvalues --- 0.32788 0.33205 0.34957 0.39294 0.45407 Eigenvalues --- 0.57192 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.82037 0.18217 0.13326 -0.12010 0.11243 D77 D6 D70 A27 D3 1 0.10453 -0.09643 -0.09156 -0.08917 -0.08727 RFO step: Lambda0=1.080098564D-08 Lambda=-5.74627394D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.05549544 RMS(Int)= 0.00272122 Iteration 2 RMS(Cart)= 0.00322278 RMS(Int)= 0.00075878 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00075876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81400 0.00106 0.00000 0.00422 0.00294 2.81695 R2 2.90683 0.00008 0.00000 -0.00239 -0.00265 2.90417 R3 2.09874 -0.00054 0.00000 -0.00339 -0.00323 2.09551 R4 2.10506 0.00000 0.00000 -0.00133 -0.00133 2.10373 R5 4.10240 -0.00014 0.00000 0.00244 0.00383 4.10622 R6 2.05330 0.00023 0.00000 -0.00018 -0.00018 2.05313 R7 2.82558 -0.00037 0.00000 -0.00284 -0.00306 2.82252 R8 2.83170 -0.00142 0.00000 -0.00191 -0.00084 2.83086 R9 7.17201 0.00025 0.00000 -0.22285 -0.22460 6.94741 R10 2.05738 0.00008 0.00000 0.00277 0.00277 2.06015 R11 2.52836 -0.00198 0.00000 -0.00630 -0.00541 2.52295 R12 2.09575 0.00153 0.00000 0.01173 0.01193 2.10768 R13 2.09408 -0.00002 0.00000 0.00215 0.00215 2.09624 R14 4.29862 0.00034 0.00000 0.07289 0.07280 4.37141 R15 7.29838 -0.00032 0.00000 -0.12661 -0.12634 7.17204 R16 2.63190 -0.00207 0.00000 -0.01010 -0.00996 2.62194 R17 2.66636 -0.00038 0.00000 0.00164 0.00242 2.66878 R18 2.02607 -0.00004 0.00000 0.00105 0.00105 2.02712 R19 2.62566 -0.00123 0.00000 -0.00540 -0.00631 2.61935 R20 2.01154 -0.00009 0.00000 0.00083 0.00083 2.01238 R21 2.83252 0.00069 0.00000 0.00330 0.00398 2.83650 R22 2.05788 -0.00013 0.00000 0.00114 0.00114 2.05902 R23 2.10202 0.00004 0.00000 -0.00098 -0.00098 2.10104 R24 2.10972 -0.00018 0.00000 0.00092 0.00092 2.11064 R25 2.74427 -0.00086 0.00000 0.00075 0.00189 2.74616 R26 2.76299 -0.00128 0.00000 -0.00693 -0.00766 2.75533 R27 2.07360 -0.00012 0.00000 0.00018 0.00018 2.07378 R28 2.07758 -0.00070 0.00000 -0.00372 -0.00334 2.07423 A1 2.00018 0.00004 0.00000 0.00371 0.00249 2.00268 A2 1.92353 -0.00031 0.00000 -0.00864 -0.00948 1.91406 A3 1.87999 0.00018 0.00000 0.00468 0.00567 1.88565 A4 1.90292 0.00011 0.00000 -0.00148 0.00031 1.90324 A5 1.90107 0.00001 0.00000 0.00299 0.00288 1.90395 A6 1.84999 -0.00003 0.00000 -0.00142 -0.00208 1.84791 A7 1.87930 -0.00014 0.00000 0.00811 0.00757 1.88687 A8 2.02034 0.00041 0.00000 0.00337 0.00364 2.02398 A9 2.09115 -0.00071 0.00000 -0.01306 -0.01422 2.07694 A10 1.50427 -0.00003 0.00000 -0.00030 -0.00044 1.50384 A11 1.80760 0.00039 0.00000 -0.00132 -0.00018 1.80743 A12 2.03238 0.00027 0.00000 0.00759 0.00834 2.04071 A13 0.99217 0.00008 0.00000 0.05303 0.05285 1.04502 A14 2.02326 -0.00076 0.00000 -0.00693 -0.00312 2.02014 A15 2.15287 0.00026 0.00000 0.00244 0.00008 2.15295 A16 2.27418 -0.00010 0.00000 -0.07658 -0.07728 2.19690 A17 1.47978 -0.00006 0.00000 0.00201 0.00209 1.48187 A18 2.10685 0.00050 0.00000 0.00420 0.00264 2.10949 A19 1.98344 -0.00002 0.00000 0.00818 0.00845 1.99189 A20 1.91075 -0.00008 0.00000 -0.00222 -0.00297 1.90779 A21 1.90617 0.00022 0.00000 0.00096 0.00054 1.90670 A22 1.88858 0.00013 0.00000 0.00900 0.00879 1.89737 A23 1.92793 -0.00032 0.00000 -0.01473 -0.01432 1.91361 A24 1.84147 0.00007 0.00000 -0.00181 -0.00113 1.84035 A25 2.61916 -0.00018 0.00000 -0.02229 -0.02266 2.59649 A26 1.72477 -0.00016 0.00000 0.04924 0.04778 1.77255 A27 1.84901 0.00032 0.00000 0.00487 0.00519 1.85420 A28 1.74938 -0.00014 0.00000 0.00038 0.00055 1.74992 A29 1.56677 -0.00012 0.00000 -0.00137 -0.00152 1.56525 A30 1.89600 0.00017 0.00000 0.00223 0.00193 1.89793 A31 2.31493 -0.00022 0.00000 -0.00695 -0.00731 2.30762 A32 1.95605 -0.00001 0.00000 0.00275 0.00327 1.95932 A33 1.59047 0.00013 0.00000 0.01846 0.01801 1.60847 A34 2.07908 -0.00015 0.00000 0.01012 0.00930 2.08838 A35 1.08461 0.00013 0.00000 -0.02549 -0.02503 1.05959 A36 1.92786 0.00015 0.00000 0.00120 0.00164 1.92951 A37 2.35194 0.00018 0.00000 0.00706 0.00674 2.35867 A38 1.99645 -0.00032 0.00000 -0.00854 -0.00871 1.98774 A39 2.15819 0.00051 0.00000 0.00470 0.00373 2.16193 A40 2.12495 -0.00054 0.00000 -0.00395 -0.00347 2.12148 A41 1.99996 0.00004 0.00000 -0.00073 -0.00024 1.99972 A42 2.00247 -0.00021 0.00000 -0.00528 -0.00740 1.99507 A43 1.92664 0.00010 0.00000 0.00436 0.00500 1.93164 A44 1.89986 -0.00013 0.00000 -0.00474 -0.00420 1.89566 A45 1.90281 0.00002 0.00000 0.00693 0.00781 1.91062 A46 1.89530 0.00023 0.00000 -0.00129 -0.00087 1.89443 A47 1.82846 0.00002 0.00000 0.00035 0.00009 1.82855 A48 1.87020 -0.00038 0.00000 -0.00569 -0.00625 1.86395 A49 1.86505 0.00011 0.00000 -0.00001 0.00020 1.86525 A50 1.85801 -0.00006 0.00000 0.00184 0.00196 1.85997 A51 1.88944 -0.00015 0.00000 0.00058 0.00093 1.89037 A52 1.90206 0.00011 0.00000 -0.00267 -0.00274 1.89931 A53 1.89067 0.00007 0.00000 -0.00125 -0.00174 1.88892 A54 1.88407 0.00010 0.00000 0.00263 0.00264 1.88671 A55 2.03216 -0.00008 0.00000 -0.00087 -0.00078 2.03139 A56 0.60215 0.00022 0.00000 0.02305 0.02251 0.62466 A57 1.84528 0.00014 0.00000 0.01008 0.00964 1.85492 A58 1.44871 -0.00002 0.00000 0.00668 0.00747 1.45619 D1 -1.42839 0.00017 0.00000 0.04992 0.04960 -1.37879 D2 -3.07556 0.00013 0.00000 0.04494 0.04492 -3.03064 D3 0.62762 0.00011 0.00000 0.04613 0.04608 0.67370 D4 0.72560 0.00010 0.00000 0.04387 0.04439 0.76999 D5 -0.92156 0.00007 0.00000 0.03890 0.03970 -0.88186 D6 2.78161 0.00004 0.00000 0.04008 0.04087 2.82248 D7 2.73633 0.00000 0.00000 0.04024 0.04006 2.77639 D8 1.08916 -0.00004 0.00000 0.03526 0.03538 1.12454 D9 -1.49085 -0.00007 0.00000 0.03645 0.03654 -1.45431 D10 -0.60540 -0.00027 0.00000 0.04380 0.04331 -0.56209 D11 1.50832 -0.00018 0.00000 0.05930 0.05825 1.56657 D12 -2.76663 -0.00001 0.00000 0.05644 0.05557 -2.71105 D13 -2.77039 0.00002 0.00000 0.05366 0.05373 -2.71666 D14 -0.65668 0.00012 0.00000 0.06915 0.06868 -0.58800 D15 1.35156 0.00029 0.00000 0.06630 0.06600 1.41756 D16 1.50147 -0.00001 0.00000 0.05453 0.05447 1.55594 D17 -2.66799 0.00009 0.00000 0.07002 0.06941 -2.59858 D18 -0.65976 0.00026 0.00000 0.06717 0.06673 -0.59303 D19 -0.26166 -0.00001 0.00000 -0.10799 -0.10714 -0.36880 D20 1.94795 -0.00009 0.00000 -0.11038 -0.11036 1.83759 D21 -2.29123 -0.00004 0.00000 -0.10838 -0.10794 -2.39917 D22 0.60853 -0.00031 0.00000 -0.01056 -0.01035 0.59818 D23 -1.36203 -0.00054 0.00000 -0.01468 -0.01431 -1.37635 D24 2.95933 -0.00050 0.00000 -0.01724 -0.01739 2.94193 D25 2.63033 0.00010 0.00000 -0.00646 -0.00602 2.62431 D26 0.65976 -0.00013 0.00000 -0.01058 -0.00999 0.64977 D27 -1.30206 -0.00010 0.00000 -0.01314 -0.01307 -1.31513 D28 -1.62302 0.00038 0.00000 0.00122 0.00245 -1.62057 D29 2.68960 0.00015 0.00000 -0.00290 -0.00152 2.68808 D30 0.72777 0.00019 0.00000 -0.00545 -0.00459 0.72318 D31 -0.32111 -0.00001 0.00000 -0.11576 -0.11535 -0.43646 D32 -2.47913 0.00005 0.00000 -0.12452 -0.12417 -2.60331 D33 1.80622 0.00005 0.00000 -0.12464 -0.12462 1.68159 D34 1.77132 -0.00031 0.00000 -0.11418 -0.11424 1.65707 D35 -0.38671 -0.00025 0.00000 -0.12294 -0.12306 -0.50978 D36 -2.38455 -0.00025 0.00000 -0.12306 -0.12351 -2.50806 D37 -2.89739 -0.00008 0.00000 -0.11320 -0.11264 -3.01003 D38 1.22777 -0.00002 0.00000 -0.12196 -0.12146 1.10631 D39 -0.77007 -0.00002 0.00000 -0.12208 -0.12191 -0.89197 D40 1.30391 -0.00025 0.00000 0.00106 0.00040 1.30431 D41 -0.82218 -0.00023 0.00000 -0.00797 -0.00789 -0.83007 D42 -2.82992 -0.00022 0.00000 -0.00298 -0.00375 -2.83366 D43 -2.83628 -0.00001 0.00000 -0.07964 -0.07986 -2.91614 D44 1.32082 0.00001 0.00000 -0.08867 -0.08815 1.23267 D45 -0.68692 0.00003 0.00000 -0.08368 -0.08401 -0.77093 D46 0.32733 0.00008 0.00000 -0.06492 -0.06457 0.26276 D47 -1.79875 0.00010 0.00000 -0.07395 -0.07287 -1.87162 D48 2.47669 0.00011 0.00000 -0.06896 -0.06872 2.40797 D49 -1.76020 -0.00040 0.00000 0.03889 0.03768 -1.72252 D50 0.23431 -0.00018 0.00000 0.05451 0.05373 0.28804 D51 2.04767 -0.00045 0.00000 0.02872 0.02779 2.07547 D52 2.82111 0.00057 0.00000 -0.03396 -0.03274 2.78837 D53 -1.46757 0.00079 0.00000 -0.01834 -0.01669 -1.48426 D54 0.34579 0.00052 0.00000 -0.04413 -0.04262 0.30317 D55 0.61296 -0.00003 0.00000 -0.00247 -0.00327 0.60969 D56 2.60747 0.00019 0.00000 0.01315 0.01278 2.62025 D57 -1.86236 -0.00008 0.00000 -0.01264 -0.01316 -1.87551 D58 -0.02149 0.00010 0.00000 -0.01076 -0.01084 -0.03233 D59 3.13476 -0.00008 0.00000 -0.01221 -0.01235 3.12242 D60 -0.79212 0.00027 0.00000 -0.08750 -0.08762 -0.87974 D61 2.36413 0.00008 0.00000 -0.08894 -0.08912 2.27501 D62 -3.14005 0.00021 0.00000 0.00477 0.00527 -3.13478 D63 0.01620 0.00003 0.00000 0.00333 0.00377 0.01997 D64 0.22719 -0.00026 0.00000 -0.06314 -0.06549 0.16170 D65 2.39738 -0.00025 0.00000 -0.04855 -0.05111 2.34626 D66 -1.82209 -0.00052 0.00000 -0.06218 -0.06405 -1.88613 D67 -1.42102 0.00004 0.00000 0.06861 0.06787 -1.35315 D68 -0.53574 0.00003 0.00000 0.09888 0.09889 -0.43685 D69 0.12333 0.00017 0.00000 0.05412 0.05422 0.17754 D70 -2.16914 0.00012 0.00000 0.07809 0.07859 -2.09055 D71 0.37501 -0.00016 0.00000 0.02169 0.02118 0.39619 D72 -1.75071 -0.00008 0.00000 0.00195 0.00219 -1.74852 D73 1.25309 0.00007 0.00000 -0.00170 -0.00190 1.25120 D74 2.24135 -0.00010 0.00000 0.02516 0.02487 2.26622 D75 0.11562 -0.00003 0.00000 0.00542 0.00589 0.12151 D76 3.11943 0.00012 0.00000 0.00177 0.00180 3.12123 D77 -1.45600 -0.00018 0.00000 0.02244 0.02205 -1.43395 D78 2.70146 -0.00011 0.00000 0.00270 0.00306 2.70452 D79 -0.57791 0.00004 0.00000 -0.00095 -0.00103 -0.57894 D80 1.81938 0.00034 0.00000 0.00470 0.00465 1.82403 D81 -0.11473 0.00000 0.00000 -0.00156 -0.00195 -0.11668 D82 -2.82417 0.00015 0.00000 0.00393 0.00389 -2.82028 D83 -1.87209 -0.00012 0.00000 -0.03577 -0.03564 -1.90772 D84 -0.06730 0.00006 0.00000 -0.00657 -0.00685 -0.07415 D85 -3.10159 -0.00009 0.00000 -0.00490 -0.00485 -3.10645 D86 0.00336 -0.00003 0.00000 0.10285 0.10274 0.10610 D87 2.17404 -0.00004 0.00000 0.11026 0.11010 2.28414 D88 -2.12644 0.00011 0.00000 0.11359 0.11381 -2.01263 D89 3.13125 0.00014 0.00000 0.10417 0.10412 -3.04782 D90 -0.98126 0.00013 0.00000 0.11158 0.11148 -0.86978 D91 1.00145 0.00028 0.00000 0.11491 0.11519 1.11663 D92 0.07271 0.00003 0.00000 -0.00241 -0.00214 0.07057 D93 2.10211 0.00000 0.00000 -0.00263 -0.00270 2.09941 D94 -1.95525 -0.00012 0.00000 -0.00513 -0.00490 -1.96015 D95 -0.00469 -0.00009 0.00000 0.00514 0.00511 0.00042 D96 -2.03327 0.00008 0.00000 0.00413 0.00388 -2.02939 D97 2.03530 0.00006 0.00000 0.00429 0.00424 2.03954 D98 1.05439 0.00022 0.00000 -0.00717 -0.00810 1.04629 D99 1.51193 0.00038 0.00000 0.02113 0.02029 1.53223 D100 -0.95682 0.00017 0.00000 -0.00936 -0.01039 -0.96720 D101 -0.49927 0.00033 0.00000 0.01894 0.01800 -0.48127 D102 -3.08642 0.00006 0.00000 -0.00919 -0.00964 -3.09606 D103 -2.62888 0.00022 0.00000 0.01911 0.01875 -2.61013 Item Value Threshold Converged? Maximum Force 0.002072 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.263800 0.001800 NO RMS Displacement 0.056333 0.001200 NO Predicted change in Energy=-3.867018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718881 -0.289480 1.398567 2 6 0 0.879356 -1.034068 0.117193 3 6 0 2.038531 1.589699 0.296200 4 6 0 0.994371 1.219523 1.304560 5 1 0 -0.304454 -0.446473 1.795798 6 1 0 1.408682 -0.739530 2.147531 7 1 0 0.047706 1.752160 1.051378 8 1 0 1.289402 1.600297 2.303797 9 6 0 -0.902939 -0.706792 -1.081931 10 6 0 -1.321394 0.587761 -0.809701 11 1 0 2.413142 2.611763 0.355812 12 1 0 0.586625 -2.080204 0.135040 13 6 0 2.469885 0.756428 -0.653566 14 6 0 1.994343 -0.659367 -0.803290 15 1 0 1.708565 -0.844342 -1.861716 16 1 0 2.856080 -1.345077 -0.617055 17 1 0 3.218639 1.062551 -1.383537 18 8 0 -1.792922 -1.611221 -0.461927 19 8 0 -2.368409 0.579861 0.098577 20 6 0 -2.701554 -0.817515 0.348153 21 1 0 -0.963802 1.562325 -1.047131 22 1 0 -0.406269 -1.140888 -1.927848 23 1 0 -3.724634 -0.995171 -0.006855 24 1 0 -2.508984 -1.030027 1.407663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490665 0.000000 3 C 2.547156 2.874000 0.000000 4 C 1.536823 2.549851 1.498029 0.000000 5 H 1.108898 2.136444 3.447371 2.168826 0.000000 6 H 1.113246 2.118776 3.041289 2.172588 1.773255 7 H 2.176996 3.054081 2.135433 1.115338 2.347800 8 H 2.171681 3.448080 2.142838 1.109282 2.643427 9 C 2.992878 2.172921 3.978110 3.606358 2.950810 10 C 3.131887 2.886652 3.676410 3.198748 2.982018 11 H 3.517822 3.962514 1.090185 2.202582 4.337245 12 H 2.195605 1.086467 3.949960 3.524519 2.494237 13 C 2.893300 2.515894 1.335088 2.495166 3.891441 14 C 2.571341 1.493614 2.503823 2.995531 3.476356 15 H 3.452071 2.153988 3.269562 3.846416 4.193800 16 H 3.121640 2.131498 3.180460 3.706176 4.076558 17 H 3.977044 3.481414 2.119447 3.492545 4.979710 18 O 3.393757 2.794558 5.049819 4.347711 2.944401 19 O 3.460792 3.626718 4.525478 3.629305 2.862486 20 C 3.616844 3.594879 5.316558 4.327136 2.824790 21 H 3.498863 3.390300 3.289269 3.079351 3.542916 22 H 3.613294 2.417940 4.287136 4.240495 3.789211 23 H 4.713601 4.605825 6.323565 5.375286 3.904902 24 H 3.311737 3.625766 5.364532 4.164685 2.313252 6 7 8 9 10 6 H 0.000000 7 H 3.043407 0.000000 8 H 2.348071 1.770149 0.000000 9 C 3.971661 3.391339 4.646739 0.000000 10 C 4.237951 2.587252 4.187524 1.387473 0.000000 11 H 3.930695 2.611133 2.465867 4.906761 4.404743 12 H 2.554076 3.977074 4.329375 2.363489 3.413372 13 C 3.348161 3.124943 3.294184 3.701413 3.798240 14 C 3.009446 3.611738 3.906023 2.911037 3.542525 15 H 4.021813 4.241037 4.848037 2.728908 3.512592 16 H 3.178771 4.501501 4.434082 3.841060 4.606980 17 H 4.357967 4.056993 4.196136 4.495437 4.600719 18 O 4.221301 4.121934 5.240592 1.412256 2.275700 19 O 4.495043 2.849513 4.391340 2.279622 1.386100 20 C 4.487525 3.828340 5.059456 2.300525 2.284791 21 H 4.597072 2.337290 4.038204 2.270200 1.064904 22 H 4.479269 4.177512 5.319419 1.072705 2.252983 23 H 5.572940 4.785210 6.100503 3.033301 2.987608 24 H 3.997487 3.795282 4.706315 2.980259 2.990704 11 12 13 14 15 11 H 0.000000 12 H 5.039787 0.000000 13 C 2.112896 3.495003 0.000000 14 C 3.495598 2.209277 1.501011 0.000000 15 H 4.166356 2.602525 2.145157 1.111823 0.000000 16 H 4.098688 2.501296 2.137008 1.116903 1.765420 17 H 2.464593 4.371553 1.089588 2.191025 2.478956 18 O 6.016084 2.497710 4.879960 3.919940 3.848106 19 O 5.201733 3.976116 4.899590 4.624138 4.742659 20 C 6.157932 3.528728 5.497683 4.837590 4.932888 21 H 3.804381 4.131509 3.548883 3.707559 3.687430 22 H 5.219825 2.474603 3.673672 2.694333 2.136548 23 H 7.128380 4.447964 6.469807 5.783924 5.743075 24 H 6.212596 3.507882 5.677079 5.030473 5.339573 16 17 18 19 20 16 H 0.000000 17 H 2.552571 0.000000 18 O 4.659196 5.754491 0.000000 19 O 5.613626 5.800410 2.333707 0.000000 20 C 5.665443 6.448417 1.453207 1.458058 0.000000 21 H 4.819694 4.225607 3.331862 2.061748 3.260405 22 H 3.521760 4.276842 2.071942 3.304144 3.248550 23 H 6.618200 7.371467 2.078009 2.081151 1.097399 24 H 5.743053 6.706366 2.084682 2.079713 1.097637 21 22 23 24 21 H 0.000000 22 H 2.897217 0.000000 23 H 3.904505 3.837055 0.000000 24 H 3.890230 3.944532 1.865444 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720393 0.454678 1.358351 2 6 0 0.607574 -0.913153 0.776636 3 6 0 2.456584 0.914982 -0.447685 4 6 0 1.399209 1.487969 0.445475 5 1 0 -0.286494 0.825339 1.638425 6 1 0 1.292507 0.378357 2.310285 7 1 0 0.626806 1.984693 -0.187485 8 1 0 1.834886 2.295875 1.068356 9 6 0 -1.068048 -0.922687 -0.606760 10 6 0 -1.097456 0.336264 -1.189220 11 1 0 3.102551 1.640441 -0.942598 12 1 0 0.037127 -1.631905 1.358355 13 6 0 2.594628 -0.393130 -0.676263 14 6 0 1.738290 -1.448569 -0.039265 15 1 0 1.363066 -2.143490 -0.821853 16 1 0 2.383567 -2.080956 0.617374 17 1 0 3.363825 -0.776867 -1.345803 18 8 0 -2.144003 -1.027513 0.301975 19 8 0 -2.061704 1.128877 -0.586507 20 6 0 -2.757557 0.287515 0.379842 21 1 0 -0.494942 0.854234 -1.898236 22 1 0 -0.751653 -1.879601 -0.974054 23 1 0 -3.805229 0.198295 0.065663 24 1 0 -2.582057 0.701460 1.381170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0459722 0.8000780 0.7252896 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 377.8534689602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.011888 -0.001504 -0.002081 Ang= -1.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0411 S= 0.6362 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.397421956369E-01 A.U. after 23 cycles NFock= 22 Conv=0.32D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0344 S= 0.6333 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0344, after 0.7539 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000616897 0.000234966 -0.000235404 2 6 0.000380302 -0.001575847 0.000091659 3 6 -0.001684822 0.000079288 -0.001032253 4 6 -0.000105627 0.002526480 0.000618025 5 1 -0.000190912 -0.000042497 0.000764272 6 1 0.000147563 -0.000116565 -0.000152400 7 1 0.001427780 -0.000523625 0.000239989 8 1 -0.000179269 0.000012841 -0.000066834 9 6 0.000361299 -0.001911054 -0.001126722 10 6 0.001001242 0.001878646 0.000054676 11 1 -0.000592043 -0.000443043 0.001699340 12 1 -0.000058145 0.000158275 -0.000209902 13 6 0.001064651 -0.001486435 -0.001845866 14 6 0.000376770 0.000746231 -0.000289204 15 1 0.000058780 0.000159267 0.000217156 16 1 -0.000008571 0.000227576 0.000122119 17 1 -0.000074886 -0.000159694 0.000153153 18 8 0.000170888 0.001088572 0.000106305 19 8 -0.001356244 0.001048692 0.001050023 20 6 -0.000264460 -0.001443707 0.000232651 21 1 0.000286186 0.000028182 -0.000531391 22 1 0.000008623 -0.000237445 0.000270679 23 1 0.000007317 -0.000260352 -0.000017026 24 1 -0.000159524 0.000011250 -0.000113047 ------------------------------------------------------------------- Cartesian Forces: Max 0.002526480 RMS 0.000797592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001958759 RMS 0.000339889 Search for a saddle point. Step number 42 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05796 0.00002 0.00040 0.00203 0.00436 Eigenvalues --- 0.00603 0.00720 0.00984 0.01119 0.01169 Eigenvalues --- 0.01396 0.01616 0.01771 0.01918 0.02011 Eigenvalues --- 0.02398 0.02589 0.02748 0.02917 0.02985 Eigenvalues --- 0.03222 0.03272 0.03382 0.03659 0.03777 Eigenvalues --- 0.03990 0.04214 0.04552 0.04621 0.04867 Eigenvalues --- 0.05217 0.05680 0.05947 0.06332 0.06953 Eigenvalues --- 0.07269 0.07953 0.09247 0.10119 0.10591 Eigenvalues --- 0.12383 0.14458 0.19146 0.20118 0.22065 Eigenvalues --- 0.22997 0.23456 0.23643 0.25005 0.25197 Eigenvalues --- 0.25554 0.26067 0.26161 0.26433 0.26481 Eigenvalues --- 0.27452 0.28315 0.28571 0.30351 0.31562 Eigenvalues --- 0.32932 0.33353 0.35247 0.39486 0.45516 Eigenvalues --- 0.57331 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.82111 -0.17859 -0.13291 0.12078 -0.11197 D77 D6 D70 A27 D3 1 -0.10364 0.09622 0.09088 0.08911 0.08739 RFO step: Lambda0=1.461319693D-07 Lambda=-2.81988089D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.04535951 RMS(Int)= 0.00309056 Iteration 2 RMS(Cart)= 0.00382201 RMS(Int)= 0.00051928 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00051926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81695 0.00090 0.00000 0.00035 -0.00074 2.81621 R2 2.90417 0.00057 0.00000 0.00580 0.00583 2.91000 R3 2.09551 0.00031 0.00000 0.00079 0.00095 2.09647 R4 2.10373 0.00004 0.00000 0.00083 0.00083 2.10456 R5 4.10622 0.00020 0.00000 0.00305 0.00369 4.10992 R6 2.05313 -0.00014 0.00000 -0.00244 -0.00244 2.05069 R7 2.82252 0.00053 0.00000 0.00102 0.00109 2.82361 R8 2.83086 -0.00032 0.00000 -0.00100 -0.00030 2.83056 R9 6.94741 -0.00069 0.00000 -0.24064 -0.24172 6.70569 R10 2.06015 -0.00053 0.00000 -0.00121 -0.00121 2.05894 R11 2.52295 0.00196 0.00000 0.00570 0.00625 2.52920 R12 2.10768 -0.00121 0.00000 -0.00616 -0.00592 2.10176 R13 2.09624 -0.00010 0.00000 -0.00124 -0.00124 2.09500 R14 4.37141 -0.00009 0.00000 0.08773 0.08795 4.45937 R15 7.17204 0.00062 0.00000 -0.10064 -0.10098 7.07106 R16 2.62194 0.00167 0.00000 0.00749 0.00764 2.62958 R17 2.66878 -0.00033 0.00000 -0.00283 -0.00206 2.66672 R18 2.02712 -0.00011 0.00000 -0.00138 -0.00138 2.02574 R19 2.61935 0.00152 0.00000 0.00660 0.00591 2.62526 R20 2.01238 0.00024 0.00000 0.00041 0.00041 2.01279 R21 2.83650 -0.00066 0.00000 -0.00287 -0.00223 2.83427 R22 2.05902 -0.00020 0.00000 -0.00235 -0.00235 2.05667 R23 2.10104 -0.00025 0.00000 -0.00168 -0.00168 2.09936 R24 2.11064 -0.00013 0.00000 0.00034 0.00034 2.11098 R25 2.74616 0.00009 0.00000 -0.00175 -0.00098 2.74518 R26 2.75533 0.00098 0.00000 0.00480 0.00447 2.75980 R27 2.07378 0.00004 0.00000 0.00058 0.00058 2.07436 R28 2.07423 -0.00002 0.00000 0.00148 0.00198 2.07621 A1 2.00268 0.00023 0.00000 0.00335 0.00282 2.00549 A2 1.91406 0.00015 0.00000 0.00272 0.00124 1.91529 A3 1.88565 -0.00027 0.00000 -0.00579 -0.00505 1.88060 A4 1.90324 -0.00012 0.00000 0.00276 0.00448 1.90772 A5 1.90395 0.00003 0.00000 -0.00179 -0.00214 1.90181 A6 1.84791 -0.00004 0.00000 -0.00178 -0.00188 1.84603 A7 1.88687 -0.00010 0.00000 -0.00741 -0.00807 1.87880 A8 2.02398 0.00001 0.00000 0.00512 0.00520 2.02918 A9 2.07694 -0.00005 0.00000 -0.00394 -0.00447 2.07247 A10 1.50384 0.00008 0.00000 0.00529 0.00524 1.50908 A11 1.80743 -0.00003 0.00000 -0.00418 -0.00341 1.80401 A12 2.04071 0.00008 0.00000 0.00355 0.00394 2.04466 A13 1.04502 0.00029 0.00000 0.05342 0.05296 1.09798 A14 2.02014 -0.00084 0.00000 -0.01141 -0.00956 2.01058 A15 2.15295 0.00053 0.00000 0.01202 0.01022 2.16317 A16 2.19690 -0.00021 0.00000 -0.05166 -0.05181 2.14509 A17 1.48187 0.00025 0.00000 0.01053 0.01061 1.49248 A18 2.10949 0.00032 0.00000 0.00002 -0.00020 2.10928 A19 1.99189 -0.00044 0.00000 0.00260 0.00248 1.99437 A20 1.90779 0.00000 0.00000 0.00051 0.00055 1.90833 A21 1.90670 0.00011 0.00000 -0.00096 -0.00113 1.90557 A22 1.89737 0.00018 0.00000 -0.01067 -0.01085 1.88653 A23 1.91361 0.00025 0.00000 0.00551 0.00582 1.91943 A24 1.84035 -0.00006 0.00000 0.00300 0.00313 1.84348 A25 2.59649 -0.00028 0.00000 -0.01089 -0.01272 2.58377 A26 1.77255 0.00014 0.00000 0.04536 0.04462 1.81716 A27 1.85420 -0.00009 0.00000 0.00166 0.00179 1.85600 A28 1.74992 -0.00001 0.00000 0.00249 0.00274 1.75267 A29 1.56525 -0.00002 0.00000 -0.01239 -0.01259 1.55266 A30 1.89793 -0.00026 0.00000 -0.00046 -0.00072 1.89720 A31 2.30762 0.00020 0.00000 0.00597 0.00580 2.31341 A32 1.95932 0.00013 0.00000 -0.00069 -0.00034 1.95898 A33 1.60847 -0.00002 0.00000 0.02430 0.02418 1.63265 A34 2.08838 -0.00012 0.00000 0.00804 0.00699 2.09537 A35 1.05959 0.00010 0.00000 -0.03343 -0.03300 1.02658 A36 1.92951 -0.00013 0.00000 -0.00145 -0.00119 1.92831 A37 2.35867 -0.00003 0.00000 -0.00325 -0.00333 2.35534 A38 1.98774 0.00016 0.00000 0.00459 0.00438 1.99212 A39 2.16193 -0.00035 0.00000 -0.00816 -0.00843 2.15349 A40 2.12148 0.00026 0.00000 0.00235 0.00249 2.12397 A41 1.99972 0.00009 0.00000 0.00577 0.00590 2.00562 A42 1.99507 0.00016 0.00000 -0.00249 -0.00324 1.99182 A43 1.93164 0.00005 0.00000 0.00180 0.00211 1.93376 A44 1.89566 -0.00005 0.00000 -0.00259 -0.00248 1.89318 A45 1.91062 -0.00014 0.00000 0.00211 0.00233 1.91295 A46 1.89443 -0.00013 0.00000 -0.00070 -0.00045 1.89398 A47 1.82855 0.00010 0.00000 0.00216 0.00207 1.83061 A48 1.86395 0.00069 0.00000 0.00566 0.00513 1.86909 A49 1.86525 -0.00043 0.00000 -0.00060 -0.00042 1.86483 A50 1.85997 0.00014 0.00000 -0.00055 -0.00056 1.85941 A51 1.89037 -0.00001 0.00000 -0.00114 -0.00091 1.88946 A52 1.89931 0.00008 0.00000 0.00149 0.00175 1.90106 A53 1.88892 0.00003 0.00000 0.00014 -0.00016 1.88877 A54 1.88671 -0.00025 0.00000 0.00167 0.00135 1.88807 A55 2.03139 0.00003 0.00000 -0.00156 -0.00143 2.02996 A56 0.62466 -0.00011 0.00000 0.02474 0.02434 0.64899 A57 1.85492 0.00025 0.00000 -0.01103 -0.01224 1.84268 A58 1.45619 0.00023 0.00000 -0.00067 -0.00023 1.45596 D1 -1.37879 0.00012 0.00000 0.02728 0.02661 -1.35218 D2 -3.03064 0.00007 0.00000 0.02302 0.02276 -3.00788 D3 0.67370 -0.00004 0.00000 0.01327 0.01291 0.68661 D4 0.76999 0.00024 0.00000 0.03550 0.03558 0.80557 D5 -0.88186 0.00020 0.00000 0.03124 0.03173 -0.85013 D6 2.82248 0.00009 0.00000 0.02148 0.02188 2.84436 D7 2.77639 0.00013 0.00000 0.03166 0.03125 2.80764 D8 1.12454 0.00008 0.00000 0.02740 0.02740 1.15194 D9 -1.45431 -0.00002 0.00000 0.01764 0.01755 -1.43676 D10 -0.56209 0.00018 0.00000 0.05681 0.05638 -0.50571 D11 1.56657 0.00011 0.00000 0.04516 0.04445 1.61103 D12 -2.71105 0.00010 0.00000 0.04850 0.04787 -2.66319 D13 -2.71666 -0.00008 0.00000 0.04867 0.04918 -2.66748 D14 -0.58800 -0.00016 0.00000 0.03703 0.03725 -0.55074 D15 1.41756 -0.00017 0.00000 0.04036 0.04067 1.45823 D16 1.55594 0.00001 0.00000 0.05026 0.05015 1.60609 D17 -2.59858 -0.00006 0.00000 0.03861 0.03823 -2.56036 D18 -0.59303 -0.00007 0.00000 0.04195 0.04164 -0.55139 D19 -0.36880 -0.00015 0.00000 -0.14013 -0.13972 -0.50852 D20 1.83759 0.00016 0.00000 -0.13207 -0.13212 1.70547 D21 -2.39917 0.00012 0.00000 -0.13374 -0.13341 -2.53258 D22 0.59818 -0.00006 0.00000 0.01812 0.01832 0.61650 D23 -1.37635 0.00025 0.00000 0.01711 0.01744 -1.35891 D24 2.94193 0.00012 0.00000 0.02004 0.02004 2.96197 D25 2.62431 -0.00003 0.00000 0.02464 0.02482 2.64912 D26 0.64977 0.00028 0.00000 0.02363 0.02394 0.67371 D27 -1.31513 0.00015 0.00000 0.02656 0.02654 -1.28859 D28 -1.62057 0.00007 0.00000 0.02935 0.02994 -1.59063 D29 2.68808 0.00039 0.00000 0.02834 0.02907 2.71715 D30 0.72318 0.00025 0.00000 0.03127 0.03166 0.75484 D31 -0.43646 0.00008 0.00000 -0.07028 -0.07015 -0.50661 D32 -2.60331 0.00010 0.00000 -0.07266 -0.07248 -2.67579 D33 1.68159 -0.00002 0.00000 -0.07475 -0.07469 1.60690 D34 1.65707 -0.00011 0.00000 -0.08545 -0.08576 1.57131 D35 -0.50978 -0.00008 0.00000 -0.08782 -0.08809 -0.59786 D36 -2.50806 -0.00020 0.00000 -0.08992 -0.09030 -2.59836 D37 -3.01003 -0.00001 0.00000 -0.08059 -0.08046 -3.09048 D38 1.10631 0.00002 0.00000 -0.08296 -0.08279 1.02352 D39 -0.89197 -0.00010 0.00000 -0.08506 -0.08500 -0.97697 D40 1.30431 -0.00002 0.00000 -0.00716 -0.00769 1.29662 D41 -0.83007 0.00015 0.00000 -0.00167 -0.00204 -0.83211 D42 -2.83366 -0.00001 0.00000 -0.00234 -0.00290 -2.83656 D43 -2.91614 0.00013 0.00000 -0.05094 -0.05106 -2.96720 D44 1.23267 0.00031 0.00000 -0.04545 -0.04542 1.18726 D45 -0.77093 0.00014 0.00000 -0.04612 -0.04627 -0.81720 D46 0.26276 -0.00019 0.00000 -0.07015 -0.06996 0.19279 D47 -1.87162 -0.00001 0.00000 -0.06465 -0.06432 -1.93594 D48 2.40797 -0.00018 0.00000 -0.06533 -0.06517 2.34280 D49 -1.72252 -0.00020 0.00000 0.04597 0.04459 -1.67793 D50 0.28804 -0.00041 0.00000 0.06245 0.06145 0.34950 D51 2.07547 -0.00011 0.00000 0.04915 0.04834 2.12380 D52 2.78837 0.00063 0.00000 0.00488 0.00515 2.79352 D53 -1.48426 0.00042 0.00000 0.02136 0.02202 -1.46224 D54 0.30317 0.00073 0.00000 0.00805 0.00890 0.31207 D55 0.60969 0.00008 0.00000 0.01661 0.01632 0.62601 D56 2.62025 -0.00012 0.00000 0.03309 0.03319 2.65344 D57 -1.87551 0.00018 0.00000 0.01979 0.02007 -1.85544 D58 -0.03233 0.00010 0.00000 0.01023 0.01020 -0.02213 D59 3.12242 0.00018 0.00000 0.01369 0.01354 3.13596 D60 -0.87974 -0.00017 0.00000 -0.06553 -0.06540 -0.94513 D61 2.27501 -0.00010 0.00000 -0.06207 -0.06206 2.21296 D62 -3.13478 -0.00021 0.00000 -0.00971 -0.00955 3.13885 D63 0.01997 -0.00014 0.00000 -0.00625 -0.00621 0.01376 D64 0.16170 0.00000 0.00000 -0.03548 -0.03655 0.12514 D65 2.34626 -0.00044 0.00000 -0.03901 -0.04029 2.30598 D66 -1.88613 -0.00010 0.00000 -0.03623 -0.03719 -1.92332 D67 -1.35315 0.00004 0.00000 0.09571 0.09580 -1.25735 D68 -0.43685 -0.00010 0.00000 0.15140 0.15069 -0.28616 D69 0.17754 0.00019 0.00000 0.02171 0.02165 0.19919 D70 -2.09055 -0.00005 0.00000 0.07665 0.07629 -2.01426 D71 0.39619 -0.00010 0.00000 0.00197 0.00111 0.39730 D72 -1.74852 0.00007 0.00000 -0.01794 -0.01793 -1.76645 D73 1.25120 0.00007 0.00000 -0.01860 -0.01886 1.23233 D74 2.26622 -0.00026 0.00000 0.00534 0.00472 2.27094 D75 0.12151 -0.00009 0.00000 -0.01457 -0.01432 0.10719 D76 3.12123 -0.00009 0.00000 -0.01523 -0.01525 3.10598 D77 -1.43395 -0.00009 0.00000 0.01507 0.01451 -1.41944 D78 2.70452 0.00009 0.00000 -0.00484 -0.00453 2.69999 D79 -0.57894 0.00009 0.00000 -0.00550 -0.00547 -0.58441 D80 1.82403 -0.00015 0.00000 0.02633 0.02629 1.85032 D81 -0.11668 0.00005 0.00000 0.02356 0.02336 -0.09332 D82 -2.82028 -0.00015 0.00000 0.01360 0.01353 -2.80675 D83 -1.90772 0.00024 0.00000 -0.03525 -0.03504 -1.94276 D84 -0.07415 0.00007 0.00000 -0.00099 -0.00108 -0.07523 D85 -3.10645 0.00008 0.00000 0.00009 0.00023 -3.10622 D86 0.10610 -0.00005 0.00000 0.06087 0.06066 0.16676 D87 2.28414 0.00003 0.00000 0.06309 0.06290 2.34704 D88 -2.01263 0.00000 0.00000 0.06637 0.06633 -1.94630 D89 -3.04782 -0.00012 0.00000 0.05761 0.05752 -2.99031 D90 -0.86978 -0.00004 0.00000 0.05983 0.05975 -0.81003 D91 1.11663 -0.00007 0.00000 0.06312 0.06318 1.17981 D92 0.07057 0.00000 0.00000 -0.02375 -0.02357 0.04699 D93 2.09941 0.00010 0.00000 -0.02444 -0.02450 2.07491 D94 -1.96015 0.00019 0.00000 -0.02617 -0.02573 -1.98588 D95 0.00042 0.00000 0.00000 0.01564 0.01550 0.01592 D96 -2.02939 -0.00007 0.00000 0.01718 0.01693 -2.01246 D97 2.03954 0.00004 0.00000 0.01792 0.01792 2.05746 D98 1.04629 -0.00020 0.00000 -0.03553 -0.03619 1.01010 D99 1.53223 -0.00035 0.00000 0.00520 0.00409 1.53632 D100 -0.96720 -0.00027 0.00000 -0.03655 -0.03716 -1.00437 D101 -0.48127 -0.00042 0.00000 0.00418 0.00312 -0.47815 D102 -3.09606 -0.00013 0.00000 -0.03697 -0.03703 -3.13309 D103 -2.61013 -0.00028 0.00000 0.00376 0.00325 -2.60687 Item Value Threshold Converged? Maximum Force 0.001959 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.250813 0.001800 NO RMS Displacement 0.046986 0.001200 NO Predicted change in Energy=-1.891468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734446 -0.324753 1.409335 2 6 0 0.897074 -1.061805 0.124335 3 6 0 1.960858 1.594943 0.259679 4 6 0 0.986234 1.191992 1.323328 5 1 0 -0.280608 -0.505369 1.818989 6 1 0 1.441691 -0.767823 2.146752 7 1 0 0.024361 1.714436 1.126222 8 1 0 1.329434 1.560824 2.310865 9 6 0 -0.883253 -0.702091 -1.071961 10 6 0 -1.276267 0.605909 -0.805527 11 1 0 2.280418 2.636018 0.293655 12 1 0 0.601305 -2.105890 0.128865 13 6 0 2.411614 0.769319 -0.692407 14 6 0 2.012412 -0.673057 -0.790819 15 1 0 1.761925 -0.919402 -1.844737 16 1 0 2.902434 -1.304572 -0.552231 17 1 0 3.116624 1.102717 -1.451552 18 8 0 -1.792032 -1.583504 -0.448567 19 8 0 -2.338390 0.621602 0.089797 20 6 0 -2.707528 -0.770310 0.333025 21 1 0 -0.889450 1.570345 -1.039453 22 1 0 -0.388637 -1.154213 -1.908661 23 1 0 -3.723003 -0.928478 -0.052660 24 1 0 -2.552815 -0.984624 1.399438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490275 0.000000 3 C 2.551671 2.865007 0.000000 4 C 1.539906 2.554435 1.497868 0.000000 5 H 1.109402 2.137384 3.444840 2.175225 0.000000 6 H 1.113684 2.114996 3.068100 2.174015 1.772745 7 H 2.177766 3.077811 2.124899 1.112205 2.345307 8 H 2.173055 3.441807 2.146444 1.108626 2.665207 9 C 2.985994 2.174875 3.890835 3.580495 2.959641 10 C 3.132844 2.892979 3.548497 3.161398 3.019000 11 H 3.521497 3.951735 1.089546 2.195530 4.330567 12 H 2.197675 1.085178 3.944827 3.528588 2.489168 13 C 2.902965 2.512750 1.338397 2.504706 3.896152 14 C 2.568110 1.494192 2.500006 3.000178 3.478097 15 H 3.463857 2.155340 3.284825 3.885398 4.215004 16 H 3.083498 2.130293 3.154830 3.663656 4.048848 17 H 3.987119 3.477784 2.122827 3.499499 4.982326 18 O 3.379252 2.798514 4.968734 4.308336 2.930630 19 O 3.475498 3.647366 4.411325 3.591667 2.914556 20 C 3.633751 3.622385 5.233892 4.298280 2.858010 21 H 3.496426 3.387371 3.132508 3.040408 3.584685 22 H 3.599780 2.407211 4.216597 4.223826 3.785241 23 H 4.729774 4.625388 6.226675 5.344778 3.941088 24 H 3.352851 3.678801 5.322261 4.155517 2.359795 6 7 8 9 10 6 H 0.000000 7 H 3.035114 0.000000 8 H 2.337120 1.769235 0.000000 9 C 3.971121 3.390483 4.632524 0.000000 10 C 4.241508 2.579171 4.172942 1.391514 0.000000 11 H 3.965295 2.575320 2.475793 4.797571 4.240230 12 H 2.562916 3.990298 4.328520 2.369925 3.428151 13 C 3.371110 3.146369 3.288957 3.628396 3.693233 14 C 2.993999 3.650687 3.882927 2.909426 3.528651 15 H 4.007183 4.333916 4.858765 2.764303 3.554876 16 H 3.115507 4.496101 4.345359 3.868402 4.601700 17 H 4.387723 4.072004 4.190428 4.404593 4.467848 18 O 4.225871 4.081134 5.219656 1.411165 2.277490 19 O 4.522232 2.801973 4.389557 2.284572 1.389229 20 C 4.528314 3.777081 5.063902 2.303610 2.288840 21 H 4.588371 2.354986 4.018478 2.272677 1.065122 22 H 4.466070 4.196455 5.303546 1.071973 2.258942 23 H 5.615807 4.734711 6.108191 3.025625 2.984571 24 H 4.069589 3.741845 4.730947 2.995843 3.003538 11 12 13 14 15 11 H 0.000000 12 H 5.033117 0.000000 13 C 2.115206 3.495501 0.000000 14 C 3.492548 2.211345 1.499832 0.000000 15 H 4.181216 2.578739 2.145166 1.110933 0.000000 16 H 4.078073 2.530059 2.135785 1.117083 1.766264 17 H 2.469008 4.372608 1.088345 2.192995 2.465517 18 O 5.911016 2.516819 4.823471 3.926811 3.875685 19 O 5.043096 4.010305 4.816244 4.623970 4.788497 20 C 6.040217 3.574049 5.443122 4.852866 4.974021 21 H 3.600125 4.135459 3.414544 3.676340 3.725200 22 H 5.132242 2.457069 3.608415 2.691861 2.164287 23 H 6.990467 4.485409 6.397290 5.788359 5.770273 24 H 6.139377 3.580512 5.665482 5.073026 5.398695 16 17 18 19 20 16 H 0.000000 17 H 2.578700 0.000000 18 O 4.703888 5.684775 0.000000 19 O 5.620373 5.688973 2.334702 0.000000 20 C 5.704453 6.372887 1.452688 1.460426 0.000000 21 H 4.783401 4.054274 3.333251 2.067546 3.266155 22 H 3.562817 4.193989 2.070189 3.308911 3.248044 23 H 6.654881 7.270705 2.077125 2.083314 1.097707 24 H 5.802683 6.680395 2.086282 2.083531 1.098683 21 22 23 24 21 H 0.000000 22 H 2.903370 0.000000 23 H 3.904727 3.822786 0.000000 24 H 3.904208 3.956760 1.865766 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723443 0.398085 1.402160 2 6 0 0.628871 -0.951493 0.777167 3 6 0 2.367494 0.954996 -0.468127 4 6 0 1.366778 1.479950 0.515032 5 1 0 -0.284668 0.735590 1.719297 6 1 0 1.317538 0.297635 2.338777 7 1 0 0.571632 2.011917 -0.052201 8 1 0 1.837534 2.248169 1.161004 9 6 0 -1.040145 -0.917029 -0.616848 10 6 0 -1.058361 0.357804 -1.174323 11 1 0 2.954303 1.714854 -0.983279 12 1 0 0.065801 -1.697589 1.328442 13 6 0 2.540854 -0.344779 -0.736151 14 6 0 1.767588 -1.437308 -0.059442 15 1 0 1.415952 -2.169538 -0.817310 16 1 0 2.466224 -2.013948 0.594217 17 1 0 3.276355 -0.685736 -1.462293 18 8 0 -2.123776 -1.034465 0.279444 19 8 0 -2.038808 1.137247 -0.573365 20 6 0 -2.755159 0.271395 0.359364 21 1 0 -0.438612 0.888729 -1.858805 22 1 0 -0.720032 -1.868310 -0.993304 23 1 0 -3.791460 0.174263 0.010644 24 1 0 -2.618077 0.671981 1.373190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0154415 0.8133397 0.7393507 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 378.3593056957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.013286 -0.000733 -0.004402 Ang= -1.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0344 S= 0.6333 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.398346485171E-01 A.U. after 22 cycles NFock= 21 Conv=0.74D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0398 S= 0.6357 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0398, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141424 0.000777029 0.000475521 2 6 0.000233214 -0.000255882 -0.000469387 3 6 0.001818236 -0.002122469 -0.002359688 4 6 -0.000331166 -0.000372580 -0.000944703 5 1 0.000160769 0.000455265 0.000352684 6 1 -0.000005484 0.000082907 0.000041440 7 1 -0.000553050 -0.000030093 0.000689006 8 1 0.000254732 0.000175596 -0.000274282 9 6 -0.000820126 0.001884237 0.000753703 10 6 0.000210640 -0.002157015 0.000155891 11 1 -0.000377105 0.000076881 0.000986207 12 1 -0.000016874 -0.000086679 -0.000059160 13 6 -0.001234866 0.001327423 0.002420787 14 6 0.000050281 -0.000062979 -0.000316971 15 1 -0.000080119 -0.000063435 0.000049720 16 1 0.000060072 0.000149865 -0.000013680 17 1 -0.000138680 0.000022077 -0.000064296 18 8 -0.000268544 0.000470164 -0.000027110 19 8 0.000464854 -0.000431913 -0.000334652 20 6 0.000547497 0.000127180 0.000159022 21 1 -0.000110922 -0.000265281 -0.000284044 22 1 -0.000146437 0.000113540 -0.000122002 23 1 0.000082307 -0.000073126 0.000087942 24 1 0.000059346 0.000259290 -0.000901949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420787 RMS 0.000738397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002619038 RMS 0.000305906 Search for a saddle point. Step number 43 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05802 0.00005 0.00046 0.00211 0.00429 Eigenvalues --- 0.00603 0.00727 0.00995 0.01120 0.01165 Eigenvalues --- 0.01394 0.01614 0.01769 0.01906 0.02011 Eigenvalues --- 0.02396 0.02592 0.02789 0.02929 0.02988 Eigenvalues --- 0.03224 0.03278 0.03372 0.03670 0.03794 Eigenvalues --- 0.03994 0.04217 0.04576 0.04637 0.04873 Eigenvalues --- 0.05231 0.05709 0.05954 0.06333 0.06958 Eigenvalues --- 0.07338 0.07974 0.09439 0.10115 0.10588 Eigenvalues --- 0.12467 0.14486 0.19254 0.20175 0.22136 Eigenvalues --- 0.23051 0.23582 0.23710 0.25020 0.25202 Eigenvalues --- 0.25565 0.26080 0.26164 0.26447 0.26492 Eigenvalues --- 0.27460 0.28347 0.28675 0.30366 0.31630 Eigenvalues --- 0.33054 0.33461 0.35441 0.39644 0.45621 Eigenvalues --- 0.57465 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.82195 -0.17209 -0.13362 0.11960 -0.11174 D77 D6 D70 R14 A27 1 -0.10470 0.09574 0.08972 -0.08945 0.08932 RFO step: Lambda0=2.157779447D-06 Lambda=-1.70309330D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03810375 RMS(Int)= 0.00131141 Iteration 2 RMS(Cart)= 0.00123247 RMS(Int)= 0.00045925 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00045925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81621 0.00045 0.00000 0.00006 -0.00061 2.81560 R2 2.91000 -0.00073 0.00000 -0.00307 -0.00326 2.90674 R3 2.09647 -0.00012 0.00000 -0.00157 -0.00143 2.09504 R4 2.10456 -0.00001 0.00000 0.00037 0.00037 2.10492 R5 4.10992 0.00020 0.00000 -0.00033 0.00049 4.11041 R6 2.05069 0.00009 0.00000 0.00001 0.00001 2.05070 R7 2.82361 -0.00027 0.00000 -0.00062 -0.00062 2.82299 R8 2.83056 -0.00042 0.00000 0.00262 0.00329 2.83385 R9 6.70569 0.00014 0.00000 -0.14802 -0.14917 6.55651 R10 2.05894 -0.00001 0.00000 0.00151 0.00151 2.06045 R11 2.52920 -0.00262 0.00000 -0.00892 -0.00859 2.52061 R12 2.10176 0.00024 0.00000 0.00052 0.00057 2.10234 R13 2.09500 -0.00011 0.00000 0.00238 0.00238 2.09738 R14 4.45937 0.00015 0.00000 0.03761 0.03742 4.49679 R15 7.07106 -0.00042 0.00000 -0.11203 -0.11153 6.95953 R16 2.62958 -0.00203 0.00000 -0.00762 -0.00751 2.62207 R17 2.66672 -0.00026 0.00000 0.00330 0.00393 2.67064 R18 2.02574 -0.00002 0.00000 0.00117 0.00117 2.02690 R19 2.62526 -0.00055 0.00000 -0.00429 -0.00512 2.62014 R20 2.01279 -0.00022 0.00000 -0.00019 -0.00019 2.01260 R21 2.83427 -0.00013 0.00000 0.00132 0.00159 2.83587 R22 2.05667 -0.00004 0.00000 0.00132 0.00132 2.05800 R23 2.09936 -0.00002 0.00000 -0.00098 -0.00098 2.09838 R24 2.11098 -0.00004 0.00000 -0.00004 -0.00004 2.11094 R25 2.74518 -0.00067 0.00000 0.00133 0.00216 2.74734 R26 2.75980 -0.00070 0.00000 -0.00371 -0.00451 2.75530 R27 2.07436 -0.00010 0.00000 -0.00040 -0.00040 2.07397 R28 2.07621 -0.00055 0.00000 -0.00429 -0.00416 2.07205 A1 2.00549 -0.00021 0.00000 -0.00006 -0.00060 2.00489 A2 1.91529 0.00002 0.00000 0.00074 -0.00010 1.91519 A3 1.88060 0.00014 0.00000 0.00133 0.00195 1.88255 A4 1.90772 0.00012 0.00000 0.00292 0.00430 1.91202 A5 1.90181 -0.00002 0.00000 -0.00133 -0.00148 1.90033 A6 1.84603 -0.00004 0.00000 -0.00403 -0.00451 1.84152 A7 1.87880 -0.00004 0.00000 0.01259 0.01204 1.89084 A8 2.02918 0.00016 0.00000 0.00086 0.00085 2.03003 A9 2.07247 -0.00023 0.00000 -0.00745 -0.00780 2.06466 A10 1.50908 -0.00003 0.00000 0.00369 0.00376 1.51284 A11 1.80401 0.00013 0.00000 -0.00843 -0.00774 1.79628 A12 2.04466 0.00006 0.00000 0.00315 0.00341 2.04806 A13 1.09798 0.00004 0.00000 0.04502 0.04464 1.14262 A14 2.01058 -0.00049 0.00000 -0.00896 -0.00746 2.00312 A15 2.16317 0.00021 0.00000 -0.00011 -0.00111 2.16206 A16 2.14509 0.00001 0.00000 -0.04415 -0.04437 2.10072 A17 1.49248 -0.00009 0.00000 -0.00670 -0.00646 1.48602 A18 2.10928 0.00028 0.00000 0.00906 0.00857 2.11785 A19 1.99437 -0.00003 0.00000 0.00396 0.00405 1.99842 A20 1.90833 0.00002 0.00000 -0.00039 -0.00117 1.90716 A21 1.90557 0.00007 0.00000 -0.00042 -0.00077 1.90480 A22 1.88653 0.00016 0.00000 0.01816 0.01827 1.90480 A23 1.91943 -0.00019 0.00000 -0.01547 -0.01524 1.90419 A24 1.84348 -0.00003 0.00000 -0.00643 -0.00587 1.83761 A25 2.58377 -0.00031 0.00000 -0.03647 -0.03646 2.54731 A26 1.81716 -0.00006 0.00000 0.03052 0.02891 1.84607 A27 1.85600 0.00009 0.00000 0.00327 0.00333 1.85933 A28 1.75267 -0.00009 0.00000 0.00509 0.00536 1.75803 A29 1.55266 0.00005 0.00000 0.00428 0.00420 1.55686 A30 1.89720 0.00014 0.00000 -0.00112 -0.00144 1.89576 A31 2.31341 -0.00016 0.00000 -0.00567 -0.00584 2.30757 A32 1.95898 -0.00003 0.00000 0.00057 0.00091 1.95989 A33 1.63265 0.00003 0.00000 0.01138 0.01144 1.64409 A34 2.09537 -0.00014 0.00000 0.00067 -0.00014 2.09523 A35 1.02658 0.00005 0.00000 -0.01152 -0.01136 1.01523 A36 1.92831 0.00017 0.00000 0.00284 0.00321 1.93152 A37 2.35534 -0.00006 0.00000 -0.00117 -0.00118 2.35416 A38 1.99212 -0.00010 0.00000 -0.00124 -0.00163 1.99049 A39 2.15349 0.00056 0.00000 0.00176 0.00134 2.15483 A40 2.12397 -0.00027 0.00000 0.00094 0.00116 2.12512 A41 2.00562 -0.00028 0.00000 -0.00269 -0.00248 2.00314 A42 1.99182 -0.00036 0.00000 -0.00957 -0.01029 1.98153 A43 1.93376 0.00000 0.00000 0.00051 0.00087 1.93463 A44 1.89318 0.00022 0.00000 0.00381 0.00385 1.89703 A45 1.91295 0.00025 0.00000 0.00701 0.00732 1.92027 A46 1.89398 -0.00006 0.00000 -0.00235 -0.00221 1.89177 A47 1.83061 -0.00003 0.00000 0.00137 0.00128 1.83189 A48 1.86909 -0.00009 0.00000 -0.00255 -0.00304 1.86605 A49 1.86483 0.00004 0.00000 0.00017 0.00037 1.86520 A50 1.85941 -0.00026 0.00000 -0.00039 -0.00027 1.85914 A51 1.88946 -0.00007 0.00000 0.00018 0.00046 1.88992 A52 1.90106 0.00027 0.00000 0.00148 0.00145 1.90251 A53 1.88877 0.00014 0.00000 0.00132 0.00095 1.88971 A54 1.88807 0.00004 0.00000 -0.00284 -0.00296 1.88511 A55 2.02996 -0.00013 0.00000 0.00019 0.00030 2.03026 A56 0.64899 -0.00002 0.00000 0.01718 0.01703 0.66602 A57 1.84268 0.00016 0.00000 0.02625 0.02582 1.86850 A58 1.45596 0.00009 0.00000 0.03127 0.03181 1.48776 D1 -1.35218 -0.00001 0.00000 0.02794 0.02781 -1.32437 D2 -3.00788 -0.00001 0.00000 0.01673 0.01674 -2.99114 D3 0.68661 -0.00001 0.00000 0.02199 0.02204 0.70864 D4 0.80557 0.00002 0.00000 0.03237 0.03300 0.83857 D5 -0.85013 0.00002 0.00000 0.02116 0.02193 -0.82820 D6 2.84436 0.00002 0.00000 0.02641 0.02723 2.87159 D7 2.80764 0.00005 0.00000 0.02870 0.02866 2.83631 D8 1.15194 0.00005 0.00000 0.01750 0.01760 1.16954 D9 -1.43676 0.00005 0.00000 0.02275 0.02289 -1.41386 D10 -0.50571 -0.00014 0.00000 0.03431 0.03392 -0.47179 D11 1.61103 0.00006 0.00000 0.06021 0.05962 1.67065 D12 -2.66319 0.00008 0.00000 0.05208 0.05156 -2.61162 D13 -2.66748 -0.00011 0.00000 0.03106 0.03107 -2.63641 D14 -0.55074 0.00009 0.00000 0.05695 0.05677 -0.49397 D15 1.45823 0.00011 0.00000 0.04883 0.04872 1.50694 D16 1.60609 -0.00012 0.00000 0.03500 0.03493 1.64102 D17 -2.56036 0.00008 0.00000 0.06089 0.06063 -2.49973 D18 -0.55139 0.00010 0.00000 0.05277 0.05257 -0.49881 D19 -0.50852 0.00021 0.00000 -0.07844 -0.07788 -0.58640 D20 1.70547 0.00004 0.00000 -0.07591 -0.07565 1.62982 D21 -2.53258 0.00006 0.00000 -0.07819 -0.07769 -2.61027 D22 0.61650 -0.00004 0.00000 0.00116 0.00134 0.61785 D23 -1.35891 -0.00019 0.00000 -0.00071 -0.00033 -1.35923 D24 2.96197 -0.00016 0.00000 -0.00239 -0.00240 2.95958 D25 2.64912 0.00011 0.00000 0.00438 0.00464 2.65377 D26 0.67371 -0.00004 0.00000 0.00252 0.00297 0.67669 D27 -1.28859 -0.00001 0.00000 0.00083 0.00090 -1.28769 D28 -1.59063 0.00017 0.00000 0.00805 0.00861 -1.58202 D29 2.71715 0.00002 0.00000 0.00619 0.00694 2.72409 D30 0.75484 0.00005 0.00000 0.00450 0.00487 0.75971 D31 -0.50661 0.00013 0.00000 -0.06802 -0.06776 -0.57437 D32 -2.67579 0.00007 0.00000 -0.07049 -0.07037 -2.74615 D33 1.60690 -0.00002 0.00000 -0.07459 -0.07458 1.53232 D34 1.57131 0.00005 0.00000 -0.06262 -0.06271 1.50860 D35 -0.59786 -0.00001 0.00000 -0.06509 -0.06531 -0.66318 D36 -2.59836 -0.00010 0.00000 -0.06919 -0.06953 -2.66789 D37 -3.09048 0.00010 0.00000 -0.06197 -0.06156 3.13114 D38 1.02352 0.00004 0.00000 -0.06443 -0.06417 0.95936 D39 -0.97697 -0.00005 0.00000 -0.06853 -0.06838 -1.04536 D40 1.29662 -0.00008 0.00000 -0.00921 -0.00924 1.28738 D41 -0.83211 -0.00020 0.00000 -0.02469 -0.02422 -0.85633 D42 -2.83656 -0.00015 0.00000 -0.01890 -0.01908 -2.85564 D43 -2.96720 0.00012 0.00000 -0.04479 -0.04485 -3.01205 D44 1.18726 0.00000 0.00000 -0.06028 -0.05983 1.12743 D45 -0.81720 0.00005 0.00000 -0.05448 -0.05469 -0.87189 D46 0.19279 0.00022 0.00000 -0.04473 -0.04437 0.14843 D47 -1.93594 0.00010 0.00000 -0.06021 -0.05934 -1.99528 D48 2.34280 0.00014 0.00000 -0.05442 -0.05420 2.28859 D49 -1.67793 -0.00032 0.00000 0.02944 0.02914 -1.64879 D50 0.34950 -0.00014 0.00000 0.04080 0.04076 0.39026 D51 2.12380 -0.00017 0.00000 0.03353 0.03348 2.15728 D52 2.79352 0.00028 0.00000 0.00003 0.00044 2.79396 D53 -1.46224 0.00046 0.00000 0.01139 0.01206 -1.45018 D54 0.31207 0.00043 0.00000 0.00412 0.00477 0.31684 D55 0.62601 0.00000 0.00000 0.00889 0.00849 0.63450 D56 2.65344 0.00017 0.00000 0.02025 0.02011 2.67355 D57 -1.85544 0.00014 0.00000 0.01298 0.01283 -1.84261 D58 -0.02213 -0.00006 0.00000 -0.00502 -0.00518 -0.02732 D59 3.13596 -0.00014 0.00000 -0.00617 -0.00644 3.12952 D60 -0.94513 0.00010 0.00000 -0.05981 -0.05983 -1.00496 D61 2.21296 0.00002 0.00000 -0.06097 -0.06109 2.15187 D62 3.13885 0.00005 0.00000 -0.00476 -0.00450 3.13435 D63 0.01376 -0.00003 0.00000 -0.00592 -0.00576 0.00800 D64 0.12514 -0.00031 0.00000 -0.06931 -0.07074 0.05440 D65 2.30598 -0.00022 0.00000 -0.05273 -0.05422 2.25175 D66 -1.92332 -0.00038 0.00000 -0.06514 -0.06612 -1.98944 D67 -1.25735 0.00007 0.00000 0.04622 0.04526 -1.21209 D68 -0.28616 -0.00005 0.00000 0.08523 0.08524 -0.20091 D69 0.19919 0.00040 0.00000 0.06242 0.06230 0.26149 D70 -2.01426 0.00021 0.00000 0.08344 0.08341 -1.93085 D71 0.39730 -0.00007 0.00000 0.00841 0.00787 0.40517 D72 -1.76645 0.00001 0.00000 0.00113 0.00122 -1.76523 D73 1.23233 0.00010 0.00000 0.00523 0.00503 1.23736 D74 2.27094 -0.00007 0.00000 0.01518 0.01484 2.28578 D75 0.10719 0.00001 0.00000 0.00790 0.00820 0.11539 D76 3.10598 0.00010 0.00000 0.01200 0.01200 3.11798 D77 -1.41944 -0.00015 0.00000 0.00186 0.00150 -1.41795 D78 2.69999 -0.00007 0.00000 -0.00542 -0.00515 2.69485 D79 -0.58441 0.00002 0.00000 -0.00133 -0.00134 -0.58575 D80 1.85032 0.00005 0.00000 -0.00718 -0.00733 1.84300 D81 -0.09332 -0.00006 0.00000 -0.01264 -0.01288 -0.10620 D82 -2.80675 0.00006 0.00000 -0.00022 -0.00025 -2.80701 D83 -1.94276 -0.00005 0.00000 -0.01681 -0.01693 -1.95969 D84 -0.07523 0.00003 0.00000 0.00026 0.00009 -0.07514 D85 -3.10622 -0.00003 0.00000 -0.00283 -0.00280 -3.10902 D86 0.16676 -0.00001 0.00000 0.06218 0.06187 0.22863 D87 2.34704 -0.00009 0.00000 0.06129 0.06112 2.40815 D88 -1.94630 -0.00002 0.00000 0.06533 0.06529 -1.88102 D89 -2.99031 0.00006 0.00000 0.06329 0.06308 -2.92723 D90 -0.81003 -0.00001 0.00000 0.06240 0.06232 -0.74771 D91 1.17981 0.00006 0.00000 0.06645 0.06649 1.24631 D92 0.04699 0.00006 0.00000 0.01269 0.01287 0.05986 D93 2.07491 0.00005 0.00000 0.01412 0.01406 2.08897 D94 -1.98588 0.00002 0.00000 0.01548 0.01574 -1.97014 D95 0.01592 -0.00009 0.00000 -0.00825 -0.00830 0.00763 D96 -2.01246 0.00006 0.00000 -0.00892 -0.00916 -2.02162 D97 2.05746 0.00011 0.00000 -0.00815 -0.00822 2.04924 D98 1.01010 0.00005 0.00000 -0.01447 -0.01546 0.99464 D99 1.53632 -0.00001 0.00000 0.01207 0.01154 1.54785 D100 -1.00437 0.00020 0.00000 -0.01327 -0.01432 -1.01869 D101 -0.47815 0.00013 0.00000 0.01327 0.01267 -0.46548 D102 -3.13309 0.00008 0.00000 -0.01290 -0.01345 3.13665 D103 -2.60687 0.00001 0.00000 0.01364 0.01354 -2.59333 Item Value Threshold Converged? Maximum Force 0.002619 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.190575 0.001800 NO RMS Displacement 0.038084 0.001200 NO Predicted change in Energy=-1.068817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749075 -0.345917 1.425061 2 6 0 0.899040 -1.076193 0.135036 3 6 0 1.907895 1.596093 0.236043 4 6 0 0.987326 1.171376 1.341032 5 1 0 -0.255883 -0.540645 1.850784 6 1 0 1.470481 -0.784365 2.151738 7 1 0 0.010561 1.690388 1.221737 8 1 0 1.392967 1.530193 2.309820 9 6 0 -0.866600 -0.694600 -1.076617 10 6 0 -1.248842 0.613619 -0.816377 11 1 0 2.180764 2.651661 0.249110 12 1 0 0.596825 -2.118448 0.134343 13 6 0 2.356268 0.775271 -0.714939 14 6 0 2.018528 -0.685722 -0.773759 15 1 0 1.799645 -0.983499 -1.820870 16 1 0 2.928403 -1.269389 -0.492179 17 1 0 3.015776 1.123466 -1.508556 18 8 0 -1.797226 -1.566305 -0.467257 19 8 0 -2.316405 0.644858 0.067800 20 6 0 -2.703454 -0.739353 0.312819 21 1 0 -0.851829 1.573506 -1.051467 22 1 0 -0.371942 -1.147981 -1.913401 23 1 0 -3.720722 -0.885535 -0.072273 24 1 0 -2.551805 -0.950265 1.378083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489952 0.000000 3 C 2.555001 2.858164 0.000000 4 C 1.538181 2.552212 1.499611 0.000000 5 H 1.108648 2.136458 3.443106 2.176335 0.000000 6 H 1.113877 2.116317 3.086713 2.171544 1.769267 7 H 2.175611 3.102304 2.140178 1.112509 2.333282 8 H 2.171908 3.430291 2.137766 1.109884 2.686595 9 C 2.998396 2.175133 3.829905 3.572665 2.994387 10 C 3.152210 2.893795 3.469558 3.156890 3.071163 11 H 3.523928 3.943695 1.090345 2.192677 4.323590 12 H 2.197953 1.085186 3.940439 3.525837 2.482487 13 C 2.901678 2.504773 1.333849 2.501583 3.890746 14 C 2.561599 1.493864 2.497723 2.997421 3.475949 15 H 3.470774 2.155283 3.301045 3.911645 4.231118 16 H 3.045994 2.132846 3.127736 3.617426 4.019978 17 H 3.987873 3.467054 2.120000 3.498151 4.975760 18 O 3.399098 2.805855 4.921719 4.303317 2.966653 19 O 3.495850 3.647688 4.333344 3.579523 2.971566 20 C 3.648538 3.622573 5.169598 4.281350 2.897485 21 H 3.518561 3.390315 3.045369 3.044381 3.639760 22 H 3.611830 2.411772 4.165058 4.221180 3.814632 23 H 4.744711 4.628340 6.159128 5.328605 3.977713 24 H 3.356077 3.670062 5.260904 4.126521 2.379599 6 7 8 9 10 6 H 0.000000 7 H 3.020045 0.000000 8 H 2.321245 1.766531 0.000000 9 C 3.986512 3.426370 4.639321 0.000000 10 C 4.261312 2.626678 4.194326 1.387541 0.000000 11 H 3.991337 2.565118 2.474841 4.716084 4.129295 12 H 2.571562 4.004168 4.321935 2.373895 3.431405 13 C 3.381556 3.176554 3.262977 3.560648 3.610158 14 C 2.978023 3.695922 3.848385 2.900994 3.516505 15 H 3.991192 4.428086 4.852487 2.783207 3.585117 16 H 3.057953 4.495730 4.248108 3.882525 4.593495 17 H 4.407438 4.099661 4.168804 4.308687 4.350406 18 O 4.260103 4.089847 5.241926 1.413242 2.274792 19 O 4.552580 2.799907 4.423789 2.281616 1.386519 20 C 4.561291 3.754417 5.091121 2.303598 2.285063 21 H 4.605779 2.434099 4.042182 2.268293 1.065021 22 H 4.477956 4.246380 5.303123 1.072591 2.252921 23 H 5.648455 4.715115 6.136768 3.031694 2.985187 24 H 4.099371 3.682827 4.752055 2.988449 2.993175 11 12 13 14 15 11 H 0.000000 12 H 5.027521 0.000000 13 C 2.116845 3.491493 0.000000 14 C 3.494382 2.213276 1.500676 0.000000 15 H 4.200530 2.560808 2.150856 1.110415 0.000000 16 H 4.059939 2.559235 2.134853 1.117062 1.766705 17 H 2.474271 4.365827 1.089045 2.192622 2.452716 18 O 5.841989 2.529480 4.774499 3.928021 3.887083 19 O 4.927948 4.015868 4.739574 4.611975 4.812534 20 C 5.946312 3.581284 5.380628 4.845683 4.989001 21 H 3.471389 4.139476 3.322998 3.663356 3.763053 22 H 5.062613 2.464461 3.546595 2.688273 2.179772 23 H 6.887858 4.494883 6.332543 5.785412 5.791514 24 H 6.053566 3.581258 5.607797 5.058493 5.400881 16 17 18 19 20 16 H 0.000000 17 H 2.601233 0.000000 18 O 4.735013 5.611076 0.000000 19 O 5.611233 5.580871 2.333469 0.000000 20 C 5.713735 6.284672 1.453829 1.458040 0.000000 21 H 4.762878 3.920439 3.330689 2.064008 3.261765 22 H 3.595398 4.098781 2.073105 3.304598 3.249459 23 H 6.673419 7.174915 2.078291 2.081785 1.097497 24 H 5.799344 6.605377 2.086665 2.077660 1.096479 21 22 23 24 21 H 0.000000 22 H 2.894774 0.000000 23 H 3.903364 3.830530 0.000000 24 H 3.893848 3.952817 1.863891 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743970 0.375666 1.431310 2 6 0 0.636404 -0.962645 0.785315 3 6 0 2.309837 0.965541 -0.499529 4 6 0 1.364699 1.471990 0.548830 5 1 0 -0.255345 0.703353 1.782153 6 1 0 1.360441 0.262051 2.352059 7 1 0 0.552172 2.051976 0.057817 8 1 0 1.895884 2.201680 1.194770 9 6 0 -1.025172 -0.913811 -0.617534 10 6 0 -1.040665 0.360200 -1.167009 11 1 0 2.848411 1.742494 -1.042791 12 1 0 0.073593 -1.715021 1.328272 13 6 0 2.482766 -0.326296 -0.783090 14 6 0 1.773885 -1.434175 -0.060513 15 1 0 1.434917 -2.204644 -0.784737 16 1 0 2.512882 -1.958096 0.593107 17 1 0 3.171216 -0.655470 -1.560072 18 8 0 -2.120222 -1.036918 0.267319 19 8 0 -2.019468 1.139185 -0.569043 20 6 0 -2.741293 0.274524 0.356814 21 1 0 -0.419225 0.892136 -1.849011 22 1 0 -0.706453 -1.861885 -1.004865 23 1 0 -3.778843 0.188569 0.009539 24 1 0 -2.598721 0.668759 1.369987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9924356 0.8228138 0.7508198 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 378.7837740238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004397 -0.002561 -0.000755 Ang= -0.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0398 S= 0.6357 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.398160201976E-01 A.U. after 23 cycles NFock= 22 Conv=0.35D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0347 S= 0.6334 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0347, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236152 -0.000049702 0.000576927 2 6 0.000467254 -0.001346010 -0.000485627 3 6 -0.002373880 0.001296231 0.001965739 4 6 0.000598576 0.001035392 0.000679120 5 1 -0.000303030 0.000688656 0.000326604 6 1 0.000096453 -0.000180042 -0.000149060 7 1 0.000427288 -0.000029775 -0.000719544 8 1 -0.000183211 0.000002066 0.000077825 9 6 -0.000675158 -0.002038085 -0.000329478 10 6 0.001079728 0.001710425 -0.000142910 11 1 -0.000143147 -0.000309017 0.000492684 12 1 -0.000104307 0.000091683 -0.000207199 13 6 0.001458380 -0.001730963 -0.002698362 14 6 -0.000190553 0.000443378 -0.000332276 15 1 0.000080855 0.000211735 0.000051206 16 1 -0.000129152 -0.000023364 0.000019844 17 1 0.000059705 -0.000023163 0.000165337 18 8 0.000285632 0.001056660 0.000184831 19 8 -0.000942395 0.001088729 0.000610676 20 6 0.000338960 -0.001203935 -0.000412448 21 1 0.000239957 0.000132783 -0.000196305 22 1 -0.000038140 -0.000280189 0.000384288 23 1 0.000048227 -0.000219937 -0.000058154 24 1 0.000138109 -0.000323555 0.000196282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002698362 RMS 0.000793008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003067739 RMS 0.000332175 Search for a saddle point. Step number 44 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05809 -0.00009 0.00051 0.00218 0.00440 Eigenvalues --- 0.00605 0.00738 0.01006 0.01126 0.01164 Eigenvalues --- 0.01392 0.01622 0.01775 0.01899 0.02015 Eigenvalues --- 0.02394 0.02593 0.02819 0.02940 0.02991 Eigenvalues --- 0.03230 0.03282 0.03366 0.03677 0.03809 Eigenvalues --- 0.03996 0.04219 0.04587 0.04646 0.04880 Eigenvalues --- 0.05245 0.05734 0.05962 0.06333 0.06963 Eigenvalues --- 0.07380 0.07991 0.09566 0.10116 0.10577 Eigenvalues --- 0.12517 0.14504 0.19304 0.20224 0.22185 Eigenvalues --- 0.23113 0.23674 0.23747 0.25037 0.25209 Eigenvalues --- 0.25573 0.26090 0.26169 0.26460 0.26499 Eigenvalues --- 0.27464 0.28368 0.28746 0.30394 0.31666 Eigenvalues --- 0.33127 0.33554 0.35576 0.39753 0.45679 Eigenvalues --- 0.57586 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.82225 -0.17216 -0.13293 0.12006 -0.11131 D77 D6 D70 R14 A27 1 -0.10384 0.09570 0.08978 -0.08961 0.08921 RFO step: Lambda0=2.289452698D-07 Lambda=-1.50012206D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01597094 RMS(Int)= 0.00016968 Iteration 2 RMS(Cart)= 0.00015589 RMS(Int)= 0.00008969 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81560 0.00126 0.00000 0.00321 0.00317 2.81877 R2 2.90674 0.00046 0.00000 0.00328 0.00337 2.91011 R3 2.09504 0.00005 0.00000 0.00108 0.00110 2.09614 R4 2.10492 0.00004 0.00000 -0.00049 -0.00049 2.10443 R5 4.11041 0.00000 0.00000 -0.00004 -0.00017 4.11023 R6 2.05070 -0.00006 0.00000 -0.00157 -0.00157 2.04913 R7 2.82299 0.00039 0.00000 0.00085 0.00087 2.82387 R8 2.83385 -0.00060 0.00000 -0.00390 -0.00386 2.83000 R9 6.55651 -0.00061 0.00000 -0.08743 -0.08742 6.46910 R10 2.06045 -0.00033 0.00000 -0.00110 -0.00110 2.05935 R11 2.52061 0.00307 0.00000 0.00753 0.00752 2.52813 R12 2.10234 -0.00016 0.00000 0.00000 0.00004 2.10238 R13 2.09738 0.00000 0.00000 -0.00146 -0.00146 2.09591 R14 4.49679 -0.00025 0.00000 0.01284 0.01299 4.50978 R15 6.95953 0.00035 0.00000 -0.04780 -0.04793 6.91160 R16 2.62207 0.00154 0.00000 0.00345 0.00343 2.62550 R17 2.67064 -0.00082 0.00000 -0.00468 -0.00471 2.66593 R18 2.02690 -0.00020 0.00000 -0.00126 -0.00126 2.02565 R19 2.62014 0.00085 0.00000 0.00577 0.00580 2.62594 R20 2.01260 0.00025 0.00000 0.00038 0.00038 2.01298 R21 2.83587 -0.00014 0.00000 -0.00024 -0.00022 2.83565 R22 2.05800 -0.00009 0.00000 -0.00181 -0.00181 2.05618 R23 2.09838 -0.00012 0.00000 -0.00076 -0.00076 2.09762 R24 2.11094 -0.00009 0.00000 0.00028 0.00028 2.11122 R25 2.74734 -0.00048 0.00000 -0.00366 -0.00375 2.74359 R26 2.75530 0.00091 0.00000 0.00452 0.00464 2.75994 R27 2.07397 0.00000 0.00000 0.00054 0.00054 2.07451 R28 2.07205 0.00016 0.00000 0.00204 0.00213 2.07418 A1 2.00489 0.00019 0.00000 0.00162 0.00164 2.00653 A2 1.91519 -0.00005 0.00000 -0.00111 -0.00110 1.91409 A3 1.88255 -0.00010 0.00000 -0.00205 -0.00209 1.88046 A4 1.91202 -0.00007 0.00000 -0.00206 -0.00222 1.90980 A5 1.90033 0.00003 0.00000 0.00139 0.00142 1.90175 A6 1.84152 -0.00001 0.00000 0.00234 0.00249 1.84401 A7 1.89084 -0.00014 0.00000 -0.01063 -0.01072 1.88013 A8 2.03003 0.00002 0.00000 0.00347 0.00350 2.03354 A9 2.06466 0.00005 0.00000 0.00010 0.00006 2.06472 A10 1.51284 0.00002 0.00000 0.00057 0.00055 1.51339 A11 1.79628 -0.00004 0.00000 0.00055 0.00060 1.79688 A12 2.04806 0.00003 0.00000 0.00214 0.00211 2.05018 A13 1.14262 0.00021 0.00000 0.00939 0.00936 1.15198 A14 2.00312 -0.00024 0.00000 -0.00425 -0.00429 1.99883 A15 2.16206 0.00021 0.00000 0.00540 0.00537 2.16743 A16 2.10072 -0.00009 0.00000 -0.00283 -0.00272 2.09800 A17 1.48602 0.00003 0.00000 0.00500 0.00492 1.49094 A18 2.11785 0.00004 0.00000 -0.00094 -0.00093 2.11692 A19 1.99842 -0.00011 0.00000 -0.00129 -0.00133 1.99709 A20 1.90716 0.00005 0.00000 0.00239 0.00230 1.90946 A21 1.90480 -0.00002 0.00000 0.00114 0.00122 1.90602 A22 1.90480 -0.00015 0.00000 -0.01396 -0.01391 1.89089 A23 1.90419 0.00014 0.00000 0.00787 0.00785 1.91204 A24 1.83761 0.00010 0.00000 0.00437 0.00431 1.84192 A25 2.54731 -0.00016 0.00000 0.01047 0.01004 2.55735 A26 1.84607 -0.00012 0.00000 0.01317 0.01309 1.85916 A27 1.85933 -0.00011 0.00000 -0.00685 -0.00694 1.85239 A28 1.75803 0.00004 0.00000 0.00216 0.00222 1.76025 A29 1.55686 -0.00014 0.00000 -0.00698 -0.00694 1.54992 A30 1.89576 -0.00001 0.00000 0.00311 0.00306 1.89882 A31 2.30757 0.00018 0.00000 0.00578 0.00580 2.31337 A32 1.95989 -0.00005 0.00000 -0.00228 -0.00233 1.95756 A33 1.64409 0.00020 0.00000 0.01999 0.01999 1.66408 A34 2.09523 -0.00012 0.00000 -0.00921 -0.00933 2.08591 A35 1.01523 0.00003 0.00000 -0.01404 -0.01394 1.00128 A36 1.93152 -0.00025 0.00000 -0.00307 -0.00305 1.92847 A37 2.35416 0.00017 0.00000 0.00212 0.00219 2.35635 A38 1.99049 0.00009 0.00000 0.00093 0.00085 1.99133 A39 2.15483 -0.00041 0.00000 -0.00527 -0.00526 2.14958 A40 2.12512 0.00016 0.00000 0.00047 0.00046 2.12558 A41 2.00314 0.00024 0.00000 0.00482 0.00481 2.00795 A42 1.98153 0.00014 0.00000 0.00275 0.00277 1.98431 A43 1.93463 0.00017 0.00000 0.00234 0.00231 1.93694 A44 1.89703 -0.00020 0.00000 -0.00420 -0.00419 1.89284 A45 1.92027 -0.00017 0.00000 -0.00073 -0.00078 1.91949 A46 1.89177 0.00001 0.00000 -0.00067 -0.00065 1.89111 A47 1.83189 0.00004 0.00000 0.00018 0.00018 1.83208 A48 1.86605 0.00046 0.00000 0.00245 0.00237 1.86841 A49 1.86520 -0.00050 0.00000 -0.00142 -0.00154 1.86366 A50 1.85914 0.00032 0.00000 0.00088 0.00085 1.85999 A51 1.88992 -0.00013 0.00000 -0.00050 -0.00051 1.88941 A52 1.90251 0.00007 0.00000 -0.00188 -0.00186 1.90065 A53 1.88971 0.00002 0.00000 -0.00055 -0.00053 1.88918 A54 1.88511 -0.00028 0.00000 0.00355 0.00354 1.88864 A55 2.03026 0.00003 0.00000 -0.00130 -0.00128 2.02898 A56 0.66602 0.00003 0.00000 0.01066 0.01048 0.67650 A57 1.86850 0.00016 0.00000 -0.01946 -0.01957 1.84892 A58 1.48776 0.00004 0.00000 -0.01510 -0.01508 1.47269 D1 -1.32437 0.00011 0.00000 0.00218 0.00211 -1.32226 D2 -2.99114 0.00016 0.00000 0.00581 0.00583 -2.98531 D3 0.70864 -0.00002 0.00000 -0.00520 -0.00523 0.70342 D4 0.83857 0.00012 0.00000 -0.00025 -0.00050 0.83807 D5 -0.82820 0.00017 0.00000 0.00338 0.00321 -0.82498 D6 2.87159 -0.00001 0.00000 -0.00763 -0.00784 2.86374 D7 2.83631 0.00002 0.00000 0.00083 0.00075 2.83706 D8 1.16954 0.00007 0.00000 0.00446 0.00446 1.17400 D9 -1.41386 -0.00011 0.00000 -0.00654 -0.00659 -1.42045 D10 -0.47179 0.00001 0.00000 0.00937 0.00940 -0.46238 D11 1.67065 -0.00022 0.00000 -0.00796 -0.00791 1.66273 D12 -2.61162 -0.00008 0.00000 -0.00086 -0.00085 -2.61247 D13 -2.63641 -0.00001 0.00000 0.01129 0.01142 -2.62498 D14 -0.49397 -0.00024 0.00000 -0.00604 -0.00590 -0.49987 D15 1.50694 -0.00010 0.00000 0.00107 0.00117 1.50811 D16 1.64102 0.00003 0.00000 0.00886 0.00888 1.64990 D17 -2.49973 -0.00020 0.00000 -0.00848 -0.00844 -2.50817 D18 -0.49881 -0.00006 0.00000 -0.00137 -0.00138 -0.50019 D19 -0.58640 0.00008 0.00000 -0.04799 -0.04805 -0.63445 D20 1.62982 0.00023 0.00000 -0.04818 -0.04832 1.58150 D21 -2.61027 0.00023 0.00000 -0.04631 -0.04641 -2.65668 D22 0.61785 0.00006 0.00000 0.02287 0.02273 0.64057 D23 -1.35923 0.00009 0.00000 0.02088 0.02080 -1.33843 D24 2.95958 0.00017 0.00000 0.02446 0.02443 2.98400 D25 2.65377 0.00007 0.00000 0.02566 0.02555 2.67931 D26 0.67669 0.00010 0.00000 0.02367 0.02363 0.70031 D27 -1.28769 0.00018 0.00000 0.02724 0.02725 -1.26044 D28 -1.58202 0.00010 0.00000 0.02802 0.02788 -1.55414 D29 2.72409 0.00013 0.00000 0.02603 0.02596 2.75004 D30 0.75971 0.00021 0.00000 0.02961 0.02958 0.78930 D31 -0.57437 0.00018 0.00000 0.00112 0.00112 -0.57325 D32 -2.74615 0.00017 0.00000 -0.00183 -0.00180 -2.74795 D33 1.53232 0.00014 0.00000 -0.00091 -0.00087 1.53145 D34 1.50860 0.00000 0.00000 -0.01190 -0.01197 1.49663 D35 -0.66318 -0.00001 0.00000 -0.01486 -0.01489 -0.67807 D36 -2.66789 -0.00004 0.00000 -0.01394 -0.01396 -2.68186 D37 3.13114 0.00000 0.00000 -0.01040 -0.01047 3.12067 D38 0.95936 -0.00001 0.00000 -0.01336 -0.01339 0.94597 D39 -1.04536 -0.00003 0.00000 -0.01244 -0.01246 -1.05782 D40 1.28738 0.00007 0.00000 0.00084 0.00068 1.28805 D41 -0.85633 0.00018 0.00000 0.00933 0.00913 -0.84720 D42 -2.85564 0.00007 0.00000 0.00742 0.00735 -2.84829 D43 -3.01205 0.00010 0.00000 0.00173 0.00167 -3.01038 D44 1.12743 0.00021 0.00000 0.01022 0.01012 1.13755 D45 -0.87189 0.00010 0.00000 0.00831 0.00835 -0.86354 D46 0.14843 -0.00002 0.00000 -0.01095 -0.01102 0.13741 D47 -1.99528 0.00010 0.00000 -0.00246 -0.00256 -1.99784 D48 2.28859 -0.00001 0.00000 -0.00437 -0.00434 2.28425 D49 -1.64879 0.00010 0.00000 0.01763 0.01753 -1.63126 D50 0.39026 -0.00011 0.00000 0.02415 0.02391 0.41417 D51 2.15728 0.00008 0.00000 0.02355 0.02353 2.18081 D52 2.79396 0.00026 0.00000 0.01732 0.01733 2.81129 D53 -1.45018 0.00005 0.00000 0.02384 0.02372 -1.42647 D54 0.31684 0.00024 0.00000 0.02324 0.02334 0.34018 D55 0.63450 0.00022 0.00000 0.01603 0.01605 0.65055 D56 2.67355 0.00001 0.00000 0.02255 0.02243 2.69598 D57 -1.84261 0.00020 0.00000 0.02195 0.02205 -1.82056 D58 -0.02732 0.00013 0.00000 0.00776 0.00778 -0.01954 D59 3.12952 0.00013 0.00000 0.00678 0.00679 3.13631 D60 -1.00496 -0.00006 0.00000 -0.00603 -0.00595 -1.01091 D61 2.15187 -0.00006 0.00000 -0.00701 -0.00694 2.14493 D62 3.13435 0.00002 0.00000 -0.00569 -0.00570 3.12866 D63 0.00800 0.00002 0.00000 -0.00667 -0.00669 0.00131 D64 0.05440 0.00011 0.00000 0.01499 0.01518 0.06959 D65 2.25175 -0.00009 0.00000 0.00545 0.00567 2.25743 D66 -1.98944 0.00006 0.00000 0.01018 0.01032 -1.97912 D67 -1.21209 -0.00009 0.00000 0.03715 0.03751 -1.17458 D68 -0.20091 -0.00024 0.00000 0.05240 0.05223 -0.14869 D69 0.26149 0.00000 0.00000 -0.02251 -0.02242 0.23907 D70 -1.93085 -0.00020 0.00000 0.00091 0.00081 -1.93004 D71 0.40517 -0.00028 0.00000 -0.01378 -0.01389 0.39127 D72 -1.76523 -0.00016 0.00000 -0.01251 -0.01252 -1.77775 D73 1.23736 -0.00011 0.00000 -0.01273 -0.01278 1.22458 D74 2.28578 -0.00029 0.00000 -0.01310 -0.01321 2.27257 D75 0.11539 -0.00017 0.00000 -0.01182 -0.01184 0.10355 D76 3.11798 -0.00012 0.00000 -0.01205 -0.01210 3.10587 D77 -1.41795 -0.00006 0.00000 0.00019 0.00016 -1.41779 D78 2.69485 0.00006 0.00000 0.00147 0.00153 2.69637 D79 -0.58575 0.00011 0.00000 0.00124 0.00127 -0.58449 D80 1.84300 0.00003 0.00000 0.01489 0.01485 1.85784 D81 -0.10620 0.00013 0.00000 0.02048 0.02053 -0.08567 D82 -2.80701 -0.00012 0.00000 0.00762 0.00764 -2.79937 D83 -1.95969 0.00012 0.00000 -0.02020 -0.02006 -1.97975 D84 -0.07514 0.00014 0.00000 -0.00195 -0.00191 -0.07705 D85 -3.10902 0.00008 0.00000 -0.00196 -0.00190 -3.11092 D86 0.22863 -0.00017 0.00000 -0.00235 -0.00231 0.22632 D87 2.40815 0.00002 0.00000 0.00222 0.00222 2.41037 D88 -1.88102 -0.00002 0.00000 0.00167 0.00167 -1.87935 D89 -2.92723 -0.00017 0.00000 -0.00146 -0.00141 -2.92864 D90 -0.74771 0.00002 0.00000 0.00311 0.00312 -0.74459 D91 1.24631 -0.00002 0.00000 0.00256 0.00256 1.24887 D92 0.05986 -0.00006 0.00000 -0.02157 -0.02157 0.03829 D93 2.08897 0.00007 0.00000 -0.02200 -0.02200 2.06697 D94 -1.97014 0.00006 0.00000 -0.02525 -0.02522 -1.99536 D95 0.00763 0.00000 0.00000 0.01477 0.01472 0.02235 D96 -2.02162 -0.00002 0.00000 0.01517 0.01514 -2.00648 D97 2.04924 0.00011 0.00000 0.01481 0.01476 2.06400 D98 0.99464 -0.00004 0.00000 -0.01047 -0.01037 0.98427 D99 1.54785 -0.00008 0.00000 0.00458 0.00446 1.55232 D100 -1.01869 -0.00031 0.00000 -0.01243 -0.01229 -1.03098 D101 -0.46548 -0.00034 0.00000 0.00262 0.00255 -0.46293 D102 3.13665 -0.00013 0.00000 -0.01359 -0.01348 3.12317 D103 -2.59333 -0.00017 0.00000 0.00146 0.00136 -2.59197 Item Value Threshold Converged? Maximum Force 0.003068 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.074317 0.001800 NO RMS Displacement 0.015980 0.001200 NO Predicted change in Energy=-7.785249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750610 -0.358763 1.422690 2 6 0 0.909535 -1.088051 0.131240 3 6 0 1.882628 1.596637 0.232575 4 6 0 0.975048 1.162614 1.341915 5 1 0 -0.255047 -0.561381 1.844584 6 1 0 1.474310 -0.793243 2.149070 7 1 0 -0.004382 1.674411 1.213430 8 1 0 1.374389 1.524502 2.311290 9 6 0 -0.864223 -0.705279 -1.067956 10 6 0 -1.224333 0.612528 -0.814946 11 1 0 2.145662 2.654022 0.250828 12 1 0 0.612707 -2.130966 0.124561 13 6 0 2.345100 0.781970 -0.722526 14 6 0 2.023148 -0.682559 -0.778954 15 1 0 1.810523 -0.984069 -1.825857 16 1 0 2.939074 -1.255317 -0.494029 17 1 0 2.999763 1.140543 -1.514215 18 8 0 -1.796947 -1.559363 -0.442827 19 8 0 -2.293417 0.663131 0.071314 20 6 0 -2.701663 -0.717145 0.318756 21 1 0 -0.812502 1.565287 -1.054417 22 1 0 -0.377238 -1.176969 -1.898245 23 1 0 -3.715370 -0.852468 -0.080258 24 1 0 -2.568528 -0.927860 1.387689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491630 0.000000 3 C 2.553709 2.857400 0.000000 4 C 1.539963 2.556467 1.497569 0.000000 5 H 1.109231 2.137564 3.438789 2.176688 0.000000 6 H 1.113617 2.116014 3.090502 2.173969 1.771199 7 H 2.178898 3.104445 2.128129 1.112531 2.336654 8 H 2.173798 3.434260 2.141160 1.109110 2.687710 9 C 2.988490 2.175041 3.812531 3.560817 2.979041 10 C 3.138602 2.888016 3.423300 3.129204 3.064421 11 H 3.520838 3.942768 1.089762 2.187488 4.317670 12 H 2.201104 1.084353 3.939466 3.530002 2.484969 13 C 2.906135 2.507338 1.337828 2.506761 3.892995 14 C 2.563481 1.494327 2.497534 3.000211 3.476752 15 H 3.473829 2.157040 3.301877 3.916765 4.232893 16 H 3.044174 2.130250 3.126927 3.615865 4.019088 17 H 3.991493 3.470333 2.123037 3.501062 4.977134 18 O 3.378112 2.806553 4.894464 4.275327 2.933542 19 O 3.483761 3.650909 4.282149 3.542143 2.966289 20 C 3.642156 3.635036 5.135829 4.254239 2.887619 21 H 3.504475 3.378076 2.986814 3.016601 3.638362 22 H 3.601404 2.404684 4.164167 4.219119 3.795082 23 H 4.737888 4.635729 6.118298 5.299354 3.970338 24 H 3.367755 3.701520 5.245966 4.114499 2.386473 6 7 8 9 10 6 H 0.000000 7 H 3.025106 0.000000 8 H 2.325563 1.768835 0.000000 9 C 3.978156 3.406901 4.626295 0.000000 10 C 4.247853 2.594260 4.166342 1.389356 0.000000 11 H 3.992201 2.551260 2.473091 4.699308 4.081720 12 H 2.574975 4.005911 4.327169 2.374026 3.432805 13 C 3.389046 3.172451 3.270730 3.554010 3.574648 14 C 2.981073 3.692666 3.852482 2.901887 3.496381 15 H 3.993682 4.427038 4.857894 2.793995 3.575111 16 H 3.056962 4.490285 4.247994 3.885486 4.574472 17 H 4.414316 4.092670 4.174177 4.305414 4.314019 18 O 4.243347 4.051391 5.210831 1.410752 2.276724 19 O 4.542452 2.750782 4.383179 2.283216 1.389589 20 C 4.560109 3.714204 5.060571 2.302020 2.288191 21 H 4.588518 2.409999 4.013993 2.271195 1.065223 22 H 4.467240 4.236970 5.299654 1.071926 2.256858 23 H 5.648557 4.672278 6.105337 3.020969 2.981819 24 H 4.116110 3.657462 4.734312 2.997397 3.005205 11 12 13 14 15 11 H 0.000000 12 H 5.026132 0.000000 13 C 2.119380 3.493413 0.000000 14 C 3.494028 2.214400 1.500560 0.000000 15 H 4.202457 2.560130 2.149885 1.110011 0.000000 16 H 4.057985 2.561523 2.134374 1.117209 1.766627 17 H 2.476990 4.368798 1.088085 2.195014 2.454667 18 O 5.811879 2.540688 4.766196 3.933814 3.906096 19 O 4.868398 4.031795 4.707457 4.600715 4.811949 20 C 5.904739 3.608552 5.366697 4.850774 5.003043 21 H 3.411706 4.133218 3.270197 3.628995 3.738262 22 H 5.065573 2.445781 3.553995 2.694273 2.197442 23 H 6.837894 4.517606 6.309770 5.783393 5.796545 24 H 6.028757 3.628114 5.614291 5.083109 5.431954 16 17 18 19 20 16 H 0.000000 17 H 2.604728 0.000000 18 O 4.746047 5.607655 0.000000 19 O 5.601698 5.546132 2.334588 0.000000 20 C 5.724349 6.270331 1.451844 1.460498 0.000000 21 H 4.726961 3.863312 3.332658 2.067429 3.265583 22 H 3.602206 4.113694 2.068826 3.307094 3.244917 23 H 6.679456 7.149919 2.076416 2.083738 1.097783 24 H 5.829388 6.610991 2.084447 2.083215 1.097608 21 22 23 24 21 H 0.000000 22 H 2.901977 0.000000 23 H 3.901431 3.814905 0.000000 24 H 3.906826 3.957419 1.864350 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733767 0.350078 1.441574 2 6 0 0.644392 -0.983639 0.779628 3 6 0 2.279221 0.986707 -0.489152 4 6 0 1.338639 1.467993 0.572160 5 1 0 -0.271226 0.659970 1.794209 6 1 0 1.351509 0.232097 2.360605 7 1 0 0.519419 2.038662 0.081304 8 1 0 1.858630 2.197657 1.225861 9 6 0 -1.020496 -0.918689 -0.618491 10 6 0 -1.018097 0.359691 -1.162596 11 1 0 2.806126 1.779335 -1.019899 12 1 0 0.089081 -1.750287 1.308498 13 6 0 2.475234 -0.301597 -0.791862 14 6 0 1.785011 -1.426687 -0.078106 15 1 0 1.457507 -2.195257 -0.808972 16 1 0 2.533904 -1.944604 0.569256 17 1 0 3.165777 -0.607701 -1.575047 18 8 0 -2.114128 -1.034514 0.265122 19 8 0 -1.999337 1.143439 -0.567731 20 6 0 -2.738221 0.273976 0.343937 21 1 0 -0.385470 0.891049 -1.835010 22 1 0 -0.707205 -1.869798 -1.000937 23 1 0 -3.768654 0.186244 -0.024353 24 1 0 -2.618377 0.664239 1.362797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9866343 0.8295890 0.7565586 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 379.1380608324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005349 0.001110 -0.001933 Ang= -0.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0347 S= 0.6334 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.398442783289E-01 A.U. after 20 cycles NFock= 19 Conv=0.85D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0366 S= 0.6343 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0366, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160799 -0.000024902 0.000067624 2 6 0.000393555 0.000514190 0.000024997 3 6 0.001964082 -0.001199061 -0.001316085 4 6 -0.000476942 -0.000766203 -0.000393838 5 1 0.000071241 0.000605178 0.000260061 6 1 0.000013837 0.000041135 -0.000035464 7 1 -0.000356023 -0.000296776 0.000412187 8 1 0.000020372 0.000030797 -0.000082319 9 6 -0.000045271 0.000483017 -0.000074779 10 6 -0.000603843 -0.000514232 0.000235444 11 1 -0.000075165 0.000072100 -0.000076005 12 1 0.000083320 -0.000053355 0.000079401 13 6 -0.001318788 0.001016062 0.001726153 14 6 0.000092903 0.000138988 -0.000025836 15 1 -0.000127153 0.000088395 0.000010656 16 1 0.000047557 -0.000016050 -0.000116438 17 1 -0.000000331 -0.000043941 0.000040318 18 8 -0.000177866 0.000081239 -0.000145867 19 8 0.000300474 -0.000551002 -0.000263676 20 6 0.000085630 0.000335164 0.000356101 21 1 0.000041210 -0.000212704 -0.000212797 22 1 0.000030685 0.000028106 -0.000157924 23 1 0.000031585 0.000007435 0.000071120 24 1 0.000165730 0.000236420 -0.000383035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964082 RMS 0.000488609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002188259 RMS 0.000205471 Search for a saddle point. Step number 45 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05813 -0.00148 0.00066 0.00225 0.00481 Eigenvalues --- 0.00622 0.00728 0.01011 0.01122 0.01178 Eigenvalues --- 0.01392 0.01629 0.01826 0.01921 0.02013 Eigenvalues --- 0.02402 0.02597 0.02829 0.02948 0.02994 Eigenvalues --- 0.03232 0.03283 0.03359 0.03679 0.03811 Eigenvalues --- 0.04004 0.04221 0.04594 0.04648 0.04881 Eigenvalues --- 0.05247 0.05733 0.05971 0.06333 0.06964 Eigenvalues --- 0.07398 0.07999 0.09608 0.10118 0.10588 Eigenvalues --- 0.12562 0.14511 0.19345 0.20234 0.22199 Eigenvalues --- 0.23126 0.23690 0.23766 0.25038 0.25211 Eigenvalues --- 0.25576 0.26094 0.26172 0.26463 0.26502 Eigenvalues --- 0.27466 0.28379 0.28788 0.30404 0.31686 Eigenvalues --- 0.33156 0.33562 0.35605 0.39785 0.45716 Eigenvalues --- 0.57777 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.82203 0.15985 0.13362 -0.11795 0.11141 D77 D6 R14 A27 D70 1 0.10491 -0.09611 0.09250 -0.08992 -0.08826 RFO step: Lambda0=1.825521762D-06 Lambda=-1.48517575D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.04719780 RMS(Int)= 0.00553522 Iteration 2 RMS(Cart)= 0.00381341 RMS(Int)= 0.00098015 Iteration 3 RMS(Cart)= 0.00002269 RMS(Int)= 0.00097972 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00097972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81877 -0.00013 0.00000 -0.00581 -0.00705 2.81172 R2 2.91011 -0.00066 0.00000 0.00175 0.00241 2.91252 R3 2.09614 -0.00003 0.00000 -0.00192 -0.00099 2.09516 R4 2.10443 -0.00003 0.00000 0.00177 0.00177 2.10620 R5 4.11023 0.00020 0.00000 -0.00625 -0.00694 4.10329 R6 2.04913 0.00003 0.00000 0.00007 0.00007 2.04920 R7 2.82387 -0.00024 0.00000 0.00106 0.00141 2.82528 R8 2.83000 0.00032 0.00000 0.00632 0.00628 2.83628 R9 6.46910 0.00032 0.00000 -0.08701 -0.08700 6.38210 R10 2.05935 0.00005 0.00000 0.00109 0.00109 2.06044 R11 2.52813 -0.00219 0.00000 -0.01593 -0.01569 2.51244 R12 2.10238 0.00001 0.00000 -0.00034 -0.00083 2.10155 R13 2.09591 -0.00005 0.00000 0.00115 0.00115 2.09707 R14 4.50978 0.00014 0.00000 0.00161 0.00318 4.51296 R15 6.91160 -0.00048 0.00000 -0.25224 -0.25433 6.65727 R16 2.62550 -0.00071 0.00000 -0.00245 -0.00289 2.62262 R17 2.66593 0.00008 0.00000 0.00725 0.00811 2.67404 R18 2.02565 0.00012 0.00000 0.00184 0.00184 2.02749 R19 2.62594 -0.00035 0.00000 -0.00367 -0.00397 2.62197 R20 2.01298 -0.00013 0.00000 -0.00052 -0.00052 2.01246 R21 2.83565 -0.00028 0.00000 0.00027 0.00086 2.83651 R22 2.05618 -0.00004 0.00000 0.00102 0.00102 2.05720 R23 2.09762 -0.00001 0.00000 -0.00003 -0.00003 2.09759 R24 2.11122 0.00002 0.00000 -0.00121 -0.00121 2.11001 R25 2.74359 0.00006 0.00000 0.00237 0.00294 2.74653 R26 2.75994 -0.00043 0.00000 -0.00318 -0.00232 2.75762 R27 2.07451 -0.00006 0.00000 0.00007 0.00007 2.07457 R28 2.07418 -0.00019 0.00000 -0.00171 -0.00043 2.07375 A1 2.00653 -0.00022 0.00000 0.00397 0.00415 2.01068 A2 1.91409 0.00017 0.00000 -0.00351 -0.00660 1.90749 A3 1.88046 0.00007 0.00000 0.00195 0.00259 1.88305 A4 1.90980 0.00002 0.00000 0.01090 0.01285 1.92265 A5 1.90175 -0.00002 0.00000 -0.00794 -0.00861 1.89314 A6 1.84401 0.00000 0.00000 -0.00656 -0.00552 1.83849 A7 1.88013 0.00010 0.00000 0.00567 0.00331 1.88344 A8 2.03354 -0.00002 0.00000 -0.00154 -0.00148 2.03206 A9 2.06472 -0.00003 0.00000 -0.00025 0.00006 2.06478 A10 1.51339 -0.00007 0.00000 0.01078 0.01096 1.52436 A11 1.79688 -0.00003 0.00000 -0.00897 -0.00736 1.78951 A12 2.05018 0.00006 0.00000 -0.00200 -0.00209 2.04809 A13 1.15198 -0.00004 0.00000 0.03868 0.03688 1.18886 A14 1.99883 -0.00001 0.00000 0.00150 0.00193 2.00076 A15 2.16743 -0.00001 0.00000 -0.00249 -0.00265 2.16478 A16 2.09800 -0.00001 0.00000 -0.01491 -0.01413 2.08387 A17 1.49094 -0.00007 0.00000 -0.02654 -0.02634 1.46460 A18 2.11692 0.00001 0.00000 0.00096 0.00067 2.11758 A19 1.99709 0.00004 0.00000 0.00046 0.00047 1.99756 A20 1.90946 0.00001 0.00000 0.00265 0.00345 1.91292 A21 1.90602 -0.00003 0.00000 0.00008 -0.00017 1.90585 A22 1.89089 0.00006 0.00000 0.01326 0.01203 1.90292 A23 1.91204 -0.00006 0.00000 -0.01019 -0.00936 1.90268 A24 1.84192 -0.00003 0.00000 -0.00677 -0.00706 1.83486 A25 2.55735 -0.00017 0.00000 -0.01247 -0.01915 2.53819 A26 1.85916 0.00003 0.00000 0.04746 0.04638 1.90554 A27 1.85239 -0.00003 0.00000 -0.00375 -0.00537 1.84702 A28 1.76025 -0.00002 0.00000 0.01923 0.01977 1.78002 A29 1.54992 0.00011 0.00000 -0.00027 0.00042 1.55034 A30 1.89882 -0.00003 0.00000 -0.00381 -0.00382 1.89500 A31 2.31337 -0.00008 0.00000 -0.00314 -0.00296 2.31041 A32 1.95756 0.00008 0.00000 0.00113 0.00116 1.95872 A33 1.66408 -0.00012 0.00000 0.03481 0.03489 1.69897 A34 2.08591 -0.00001 0.00000 -0.05091 -0.05229 2.03361 A35 1.00128 0.00002 0.00000 -0.00104 -0.00003 1.00125 A36 1.92847 0.00012 0.00000 0.00255 0.00313 1.93160 A37 2.35635 -0.00018 0.00000 0.00212 0.00161 2.35796 A38 1.99133 0.00006 0.00000 -0.00441 -0.00452 1.98681 A39 2.14958 0.00039 0.00000 0.00573 0.00569 2.15527 A40 2.12558 -0.00017 0.00000 0.00010 0.00011 2.12569 A41 2.00795 -0.00022 0.00000 -0.00576 -0.00574 2.00220 A42 1.98431 -0.00016 0.00000 -0.00057 -0.00063 1.98367 A43 1.93694 -0.00003 0.00000 -0.00535 -0.00537 1.93156 A44 1.89284 0.00014 0.00000 0.00519 0.00525 1.89809 A45 1.91949 0.00011 0.00000 -0.00246 -0.00262 1.91687 A46 1.89111 -0.00004 0.00000 0.00093 0.00110 1.89222 A47 1.83208 -0.00001 0.00000 0.00285 0.00285 1.83493 A48 1.86841 -0.00007 0.00000 0.00067 0.00033 1.86874 A49 1.86366 0.00016 0.00000 0.00272 0.00246 1.86612 A50 1.85999 -0.00018 0.00000 -0.00220 -0.00221 1.85778 A51 1.88941 0.00000 0.00000 0.00234 0.00279 1.89220 A52 1.90065 0.00013 0.00000 -0.00095 -0.00137 1.89928 A53 1.88918 0.00003 0.00000 -0.00024 -0.00046 1.88873 A54 1.88864 0.00008 0.00000 -0.00150 -0.00193 1.88672 A55 2.02898 -0.00008 0.00000 0.00216 0.00274 2.03171 A56 0.67650 -0.00005 0.00000 0.04727 0.04770 0.72420 A57 1.84892 0.00008 0.00000 0.01477 0.01008 1.85901 A58 1.47269 0.00007 0.00000 0.04542 0.04553 1.51821 D1 -1.32226 -0.00012 0.00000 -0.00502 -0.00611 -1.32837 D2 -2.98531 -0.00008 0.00000 -0.02014 -0.02023 -3.00554 D3 0.70342 -0.00011 0.00000 -0.01250 -0.01310 0.69032 D4 0.83807 -0.00012 0.00000 0.00961 0.00879 0.84686 D5 -0.82498 -0.00008 0.00000 -0.00551 -0.00533 -0.83031 D6 2.86374 -0.00011 0.00000 0.00213 0.00180 2.86554 D7 2.83706 0.00000 0.00000 0.00111 0.00029 2.83735 D8 1.17400 0.00004 0.00000 -0.01400 -0.01383 1.16018 D9 -1.42045 0.00001 0.00000 -0.00636 -0.00670 -1.42715 D10 -0.46238 -0.00001 0.00000 0.01527 0.01549 -0.44689 D11 1.66273 0.00011 0.00000 0.03481 0.03416 1.69689 D12 -2.61247 0.00006 0.00000 0.02823 0.02753 -2.58495 D13 -2.62498 -0.00009 0.00000 0.00830 0.01080 -2.61418 D14 -0.49987 0.00003 0.00000 0.02784 0.02947 -0.47040 D15 1.50811 -0.00002 0.00000 0.02126 0.02284 1.53095 D16 1.64990 -0.00009 0.00000 0.01455 0.01520 1.66510 D17 -2.50817 0.00003 0.00000 0.03409 0.03387 -2.47431 D18 -0.50019 -0.00001 0.00000 0.02751 0.02724 -0.47296 D19 -0.63445 0.00019 0.00000 -0.20411 -0.20349 -0.83794 D20 1.58150 0.00005 0.00000 -0.19376 -0.19370 1.38780 D21 -2.65668 0.00003 0.00000 -0.20119 -0.20044 -2.85712 D22 0.64057 0.00005 0.00000 0.08037 0.08024 0.72081 D23 -1.33843 0.00010 0.00000 0.07812 0.07837 -1.26006 D24 2.98400 0.00000 0.00000 0.07595 0.07590 3.05990 D25 2.67931 0.00001 0.00000 0.08284 0.08268 2.76200 D26 0.70031 0.00007 0.00000 0.08060 0.08082 0.78113 D27 -1.26044 -0.00003 0.00000 0.07842 0.07834 -1.18210 D28 -1.55414 0.00006 0.00000 0.08276 0.08260 -1.47154 D29 2.75004 0.00011 0.00000 0.08052 0.08073 2.83078 D30 0.78930 0.00001 0.00000 0.07834 0.07826 0.86755 D31 -0.57325 0.00008 0.00000 0.00458 0.00502 -0.56823 D32 -2.74795 0.00007 0.00000 0.01257 0.01324 -2.73471 D33 1.53145 0.00002 0.00000 0.00907 0.00974 1.54119 D34 1.49663 0.00016 0.00000 0.00498 0.00381 1.50044 D35 -0.67807 0.00015 0.00000 0.01297 0.01203 -0.66604 D36 -2.68186 0.00010 0.00000 0.00947 0.00853 -2.67333 D37 3.12067 0.00008 0.00000 0.01214 0.01202 3.13269 D38 0.94597 0.00007 0.00000 0.02013 0.02024 0.96620 D39 -1.05782 0.00002 0.00000 0.01663 0.01674 -1.04108 D40 1.28805 0.00004 0.00000 -0.01304 -0.01413 1.27392 D41 -0.84720 -0.00006 0.00000 -0.02668 -0.02805 -0.87525 D42 -2.84829 -0.00002 0.00000 -0.02047 -0.02119 -2.86948 D43 -3.01038 0.00001 0.00000 -0.01870 -0.01902 -3.02940 D44 1.13755 -0.00008 0.00000 -0.03234 -0.03295 1.10461 D45 -0.86354 -0.00005 0.00000 -0.02613 -0.02609 -0.88963 D46 0.13741 0.00016 0.00000 -0.01314 -0.01283 0.12459 D47 -1.99784 0.00007 0.00000 -0.02678 -0.02675 -2.02459 D48 2.28425 0.00010 0.00000 -0.02058 -0.01989 2.26436 D49 -1.63126 -0.00011 0.00000 0.07889 0.07820 -1.55306 D50 0.41417 -0.00005 0.00000 0.08566 0.08393 0.49810 D51 2.18081 0.00005 0.00000 0.10710 0.10661 2.28742 D52 2.81129 -0.00009 0.00000 0.05401 0.05455 2.86584 D53 -1.42647 -0.00003 0.00000 0.06078 0.06028 -1.36619 D54 0.34018 0.00007 0.00000 0.08222 0.08296 0.42314 D55 0.65055 -0.00005 0.00000 0.07440 0.07392 0.72447 D56 2.69598 0.00001 0.00000 0.08117 0.07965 2.77563 D57 -1.82056 0.00010 0.00000 0.10261 0.10233 -1.71823 D58 -0.01954 -0.00014 0.00000 0.00450 0.00393 -0.01561 D59 3.13631 -0.00010 0.00000 -0.00192 -0.00272 3.13359 D60 -1.01091 -0.00004 0.00000 -0.02513 -0.02361 -1.03453 D61 2.14493 0.00000 0.00000 -0.03154 -0.03026 2.11467 D62 3.12866 0.00002 0.00000 0.01042 0.01052 3.13918 D63 0.00131 0.00006 0.00000 0.00400 0.00387 0.00518 D64 0.06959 -0.00014 0.00000 -0.02103 -0.02174 0.04785 D65 2.25743 -0.00004 0.00000 -0.00988 -0.01067 2.24675 D66 -1.97912 -0.00009 0.00000 -0.01878 -0.01943 -1.99855 D67 -1.17458 0.00001 0.00000 0.14747 0.14778 -1.02680 D68 -0.14869 -0.00003 0.00000 0.26267 0.26155 0.11286 D69 0.23907 0.00021 0.00000 -0.00343 -0.00327 0.23580 D70 -1.93004 0.00013 0.00000 0.08625 0.08398 -1.84606 D71 0.39127 0.00006 0.00000 -0.05575 -0.05700 0.33427 D72 -1.77775 0.00009 0.00000 -0.01718 -0.01711 -1.79485 D73 1.22458 0.00009 0.00000 -0.01500 -0.01523 1.20935 D74 2.27257 0.00002 0.00000 -0.03720 -0.03859 2.23398 D75 0.10355 0.00005 0.00000 0.00138 0.00130 0.10485 D76 3.10587 0.00004 0.00000 0.00355 0.00318 3.10905 D77 -1.41779 -0.00002 0.00000 -0.04992 -0.05067 -1.46846 D78 2.69637 0.00001 0.00000 -0.01134 -0.01077 2.68560 D79 -0.58449 0.00000 0.00000 -0.00917 -0.00890 -0.59338 D80 1.85784 -0.00013 0.00000 0.00763 0.00610 1.86394 D81 -0.08567 -0.00008 0.00000 0.00460 0.00466 -0.08101 D82 -2.79937 0.00000 0.00000 0.01562 0.01514 -2.78423 D83 -1.97975 0.00007 0.00000 -0.02376 -0.02292 -2.00267 D84 -0.07705 0.00000 0.00000 -0.00699 -0.00690 -0.08395 D85 -3.11092 0.00002 0.00000 -0.00911 -0.00873 -3.11965 D86 0.22632 0.00004 0.00000 0.00028 0.00031 0.22663 D87 2.41037 -0.00003 0.00000 -0.00920 -0.00933 2.40104 D88 -1.87935 0.00000 0.00000 -0.00660 -0.00673 -1.88608 D89 -2.92864 0.00001 0.00000 0.00633 0.00657 -2.92207 D90 -0.74459 -0.00006 0.00000 -0.00314 -0.00307 -0.74767 D91 1.24887 -0.00004 0.00000 -0.00054 -0.00047 1.24840 D92 0.03829 0.00008 0.00000 -0.00838 -0.00835 0.02994 D93 2.06697 0.00003 0.00000 -0.00864 -0.00865 2.05832 D94 -1.99536 0.00001 0.00000 -0.00498 -0.00424 -1.99961 D95 0.02235 -0.00006 0.00000 0.00921 0.00910 0.03146 D96 -2.00648 0.00001 0.00000 0.00774 0.00722 -1.99925 D97 2.06400 0.00004 0.00000 0.00620 0.00540 2.06940 D98 0.98427 0.00002 0.00000 -0.06590 -0.06676 0.91751 D99 1.55232 -0.00004 0.00000 0.01338 0.01212 1.56444 D100 -1.03098 0.00012 0.00000 -0.06199 -0.06240 -1.09338 D101 -0.46293 0.00006 0.00000 0.01729 0.01648 -0.44645 D102 3.12317 0.00006 0.00000 -0.06200 -0.06219 3.06098 D103 -2.59197 0.00001 0.00000 0.01728 0.01670 -2.57528 Item Value Threshold Converged? Maximum Force 0.002188 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.234834 0.001800 NO RMS Displacement 0.049211 0.001200 NO Predicted change in Energy=-4.412961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760684 -0.394290 1.426308 2 6 0 0.928418 -1.105831 0.130382 3 6 0 1.837892 1.603281 0.246280 4 6 0 0.956389 1.133302 1.366438 5 1 0 -0.234820 -0.635641 1.850521 6 1 0 1.498532 -0.816814 2.146922 7 1 0 -0.033474 1.633272 1.283078 8 1 0 1.378341 1.485190 2.330602 9 6 0 -0.855166 -0.758065 -1.058202 10 6 0 -1.179626 0.578360 -0.871761 11 1 0 2.067866 2.668921 0.265391 12 1 0 0.668396 -2.158537 0.120593 13 6 0 2.304951 0.812420 -0.714987 14 6 0 2.021565 -0.659848 -0.786878 15 1 0 1.796388 -0.949222 -1.834566 16 1 0 2.956374 -1.212132 -0.526412 17 1 0 2.936666 1.194001 -1.515260 18 8 0 -1.814860 -1.552736 -0.387510 19 8 0 -2.243048 0.705791 0.010292 20 6 0 -2.698314 -0.644550 0.324589 21 1 0 -0.745689 1.507263 -1.159771 22 1 0 -0.389709 -1.282747 -1.870096 23 1 0 -3.714198 -0.765583 -0.073572 24 1 0 -2.574714 -0.803592 1.403329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487901 0.000000 3 C 2.557955 2.860046 0.000000 4 C 1.541241 2.557798 1.500894 0.000000 5 H 1.108709 2.129103 3.447100 2.186887 0.000000 6 H 1.114554 2.115419 3.095879 2.169338 1.767819 7 H 2.182249 3.123560 2.139594 1.112092 2.347445 8 H 2.175245 3.428817 2.137646 1.109721 2.707525 9 C 2.985983 2.171369 3.811849 3.569017 2.976657 10 C 3.161008 2.878305 3.377261 3.143255 3.126863 11 H 3.526999 3.945291 1.090340 2.192216 4.328410 12 H 2.196810 1.084388 3.941420 3.531469 2.475411 13 C 2.902767 2.507824 1.329526 2.500783 3.889621 14 C 2.560964 1.495071 2.494575 2.997792 3.470985 15 H 3.466112 2.153815 3.293465 3.910106 4.219479 16 H 3.050087 2.134311 3.126436 3.617165 4.020680 17 H 3.988783 3.468490 2.116090 3.497051 4.973368 18 O 3.356391 2.827280 4.868751 4.239216 2.889009 19 O 3.498240 3.654393 4.185122 3.501184 3.036258 20 C 3.638830 3.661103 5.063205 4.195600 2.897818 21 H 3.545825 3.360862 2.942974 3.068982 3.730266 22 H 3.602643 2.402221 4.215497 4.257279 3.779646 23 H 4.734139 4.659533 6.044794 5.243451 3.978077 24 H 3.360497 3.739475 5.157799 4.027606 2.388157 6 7 8 9 10 6 H 0.000000 7 H 3.015989 0.000000 8 H 2.312446 1.764216 0.000000 9 C 3.976955 3.446051 4.637320 0.000000 10 C 4.269835 2.658916 4.197697 1.387828 0.000000 11 H 4.001831 2.554191 2.478258 4.694705 4.026135 12 H 2.568142 4.027630 4.320290 2.381621 3.448268 13 C 3.390464 3.183441 3.253742 3.545498 3.495946 14 C 2.984190 3.710298 3.838438 2.891167 3.433364 15 H 3.994809 4.442677 4.842494 2.769480 3.480971 16 H 3.070553 4.506636 4.234177 3.875153 4.520135 17 H 4.418505 4.104314 4.159786 4.289225 4.211528 18 O 4.235976 4.014330 5.178191 1.415042 2.275872 19 O 4.569785 2.713378 4.371013 2.282712 1.387488 20 C 4.578655 3.634356 5.017867 2.306988 2.287614 21 H 4.622995 2.547674 4.085914 2.270245 1.064947 22 H 4.463068 4.309591 5.332292 1.072899 2.254853 23 H 5.666196 4.598123 6.064651 3.023842 2.977809 24 H 4.140584 3.522877 4.661008 3.003008 3.005344 11 12 13 14 15 11 H 0.000000 12 H 5.028304 0.000000 13 C 2.112805 3.493293 0.000000 14 C 3.491435 2.213739 1.501017 0.000000 15 H 4.192193 2.560753 2.148366 1.109996 0.000000 16 H 4.059430 2.559130 2.135117 1.116569 1.768037 17 H 2.470004 4.365842 1.088625 2.191964 2.448590 18 O 5.772715 2.606093 4.761727 3.959154 3.936917 19 O 4.743726 4.085712 4.606701 4.548338 4.739157 20 C 5.805090 3.697093 5.313769 4.849005 4.995711 21 H 3.361046 4.132440 3.160228 3.534561 3.598864 22 H 5.120123 2.418561 3.603497 2.715806 2.211678 23 H 6.733720 4.602733 6.255531 5.780914 5.788039 24 H 5.908198 3.741530 5.559666 5.093472 5.441664 16 17 18 19 20 16 H 0.000000 17 H 2.601477 0.000000 18 O 4.785392 5.602980 0.000000 19 O 5.567806 5.421724 2.332924 0.000000 20 C 5.746464 6.206313 1.453402 1.459271 0.000000 21 H 4.636974 3.712714 3.332133 2.062399 3.262878 22 H 3.606486 4.162326 2.074129 3.305300 3.248630 23 H 6.700821 7.081838 2.079821 2.082369 1.097818 24 H 5.872286 6.548576 2.084634 2.080574 1.097383 21 22 23 24 21 H 0.000000 22 H 2.900938 0.000000 23 H 3.893290 3.814078 0.000000 24 H 3.905748 3.964738 1.865772 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739139 0.306310 1.465958 2 6 0 0.660547 -1.011011 0.778691 3 6 0 2.233187 1.016093 -0.485238 4 6 0 1.313778 1.456627 0.616260 5 1 0 -0.264364 0.579452 1.850160 6 1 0 1.377745 0.182761 2.371026 7 1 0 0.480780 2.048994 0.178124 8 1 0 1.855310 2.163878 1.278090 9 6 0 -1.028869 -0.953525 -0.584178 10 6 0 -0.993976 0.300562 -1.177572 11 1 0 2.727137 1.829438 -1.017521 12 1 0 0.141287 -1.801734 1.308808 13 6 0 2.439021 -0.254220 -0.819270 14 6 0 1.787668 -1.410826 -0.118519 15 1 0 1.448272 -2.159973 -0.863958 16 1 0 2.562347 -1.935886 0.490507 17 1 0 3.109398 -0.532542 -1.630587 18 8 0 -2.127078 -1.000158 0.306948 19 8 0 -1.948233 1.135644 -0.614408 20 6 0 -2.716831 0.328059 0.327152 21 1 0 -0.351909 0.788342 -1.873224 22 1 0 -0.750028 -1.927999 -0.935975 23 1 0 -3.747349 0.255623 -0.044317 24 1 0 -2.588126 0.757358 1.328844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9653114 0.8384513 0.7690183 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 379.5584778442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002000 -0.000941 -0.000047 Ang= -0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0366 S= 0.6343 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.397151004326E-01 A.U. after 21 cycles NFock= 20 Conv=0.75D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0339 S= 0.6331 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0339, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324721 0.001277421 0.002263661 2 6 0.000964772 -0.000273789 -0.002304048 3 6 -0.004176183 0.004214091 0.007025523 4 6 0.000275756 -0.000330086 -0.000084690 5 1 -0.000417299 0.001763769 0.000565902 6 1 -0.000022698 -0.000318228 -0.000260095 7 1 -0.000107672 -0.000618138 -0.001008973 8 1 -0.000101028 -0.000294654 0.000090190 9 6 -0.000960165 -0.002381921 0.000899956 10 6 -0.000313113 0.001576709 -0.000053357 11 1 -0.000178139 0.000022051 0.000606795 12 1 -0.000125155 -0.000093574 -0.000082907 13 6 0.002711486 -0.005161808 -0.006604935 14 6 -0.000443244 -0.000008165 -0.000260602 15 1 0.000285772 -0.000032291 -0.000213048 16 1 -0.000115782 -0.000103137 0.000031970 17 1 0.000420058 -0.000018259 -0.000159429 18 8 0.001021256 0.001213581 -0.000881102 19 8 -0.000860950 0.000372246 0.000426719 20 6 0.001417183 -0.000449327 -0.000128394 21 1 0.000628693 0.000039886 -0.000139922 22 1 -0.000424235 -0.000154575 0.000473643 23 1 0.000210807 -0.000258977 0.000089849 24 1 -0.000014842 0.000017176 -0.000292707 ------------------------------------------------------------------- Cartesian Forces: Max 0.007025523 RMS 0.001664637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008334174 RMS 0.000723854 Search for a saddle point. Step number 46 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05820 -0.00021 0.00074 0.00247 0.00486 Eigenvalues --- 0.00618 0.00746 0.01026 0.01124 0.01185 Eigenvalues --- 0.01388 0.01626 0.01825 0.01888 0.02020 Eigenvalues --- 0.02395 0.02599 0.02886 0.02955 0.02995 Eigenvalues --- 0.03248 0.03285 0.03333 0.03694 0.03817 Eigenvalues --- 0.04009 0.04226 0.04610 0.04657 0.04903 Eigenvalues --- 0.05251 0.05743 0.05986 0.06333 0.06969 Eigenvalues --- 0.07462 0.08013 0.09744 0.10129 0.10616 Eigenvalues --- 0.12679 0.14535 0.19468 0.20319 0.22260 Eigenvalues --- 0.23227 0.23739 0.23870 0.25052 0.25218 Eigenvalues --- 0.25585 0.26111 0.26182 0.26476 0.26514 Eigenvalues --- 0.27470 0.28422 0.28917 0.30436 0.31738 Eigenvalues --- 0.33260 0.33593 0.35644 0.39876 0.45815 Eigenvalues --- 0.58027 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.82256 0.16177 0.13298 -0.11821 0.11086 D77 D6 R14 D70 A27 1 0.10702 -0.09572 0.09310 -0.08974 -0.08930 RFO step: Lambda0=3.668319824D-06 Lambda=-4.86635413D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.02910003 RMS(Int)= 0.00370671 Iteration 2 RMS(Cart)= 0.00312907 RMS(Int)= 0.00034421 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00034417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81172 0.00292 0.00000 0.00481 0.00482 2.81655 R2 2.91252 -0.00088 0.00000 -0.00432 -0.00425 2.90827 R3 2.09516 0.00005 0.00000 0.00287 0.00313 2.09829 R4 2.10620 -0.00006 0.00000 -0.00145 -0.00145 2.10475 R5 4.10329 -0.00004 0.00000 0.00338 0.00285 4.10614 R6 2.04920 0.00012 0.00000 -0.00017 -0.00017 2.04903 R7 2.82528 0.00016 0.00000 -0.00178 -0.00170 2.82357 R8 2.83628 -0.00131 0.00000 -0.00292 -0.00273 2.83354 R9 6.38210 -0.00045 0.00000 -0.09870 -0.09864 6.28345 R10 2.06044 -0.00001 0.00000 -0.00063 -0.00063 2.05981 R11 2.51244 0.00833 0.00000 0.01457 0.01452 2.52696 R12 2.10155 -0.00017 0.00000 -0.00211 -0.00221 2.09934 R13 2.09707 -0.00005 0.00000 -0.00097 -0.00097 2.09610 R14 4.51296 -0.00023 0.00000 -0.09302 -0.09230 4.42067 R15 6.65727 -0.00049 0.00000 -0.25389 -0.25419 6.40309 R16 2.62262 0.00158 0.00000 0.00018 0.00001 2.62262 R17 2.67404 -0.00190 0.00000 -0.00526 -0.00544 2.66860 R18 2.02749 -0.00047 0.00000 -0.00155 -0.00155 2.02594 R19 2.62197 0.00025 0.00000 0.00207 0.00200 2.62397 R20 2.01246 0.00033 0.00000 0.00018 0.00018 2.01264 R21 2.83651 -0.00070 0.00000 -0.00159 -0.00154 2.83497 R22 2.05720 0.00035 0.00000 -0.00072 -0.00072 2.05648 R23 2.09759 0.00015 0.00000 0.00021 0.00021 2.09779 R24 2.11001 -0.00004 0.00000 0.00101 0.00101 2.11102 R25 2.74653 -0.00044 0.00000 -0.00046 -0.00083 2.74570 R26 2.75762 -0.00004 0.00000 0.00084 0.00120 2.75882 R27 2.07457 -0.00020 0.00000 -0.00001 -0.00001 2.07457 R28 2.07375 -0.00037 0.00000 0.00024 0.00038 2.07413 A1 2.01068 0.00030 0.00000 -0.00149 -0.00140 2.00928 A2 1.90749 -0.00015 0.00000 -0.00508 -0.00502 1.90247 A3 1.88305 -0.00013 0.00000 -0.00331 -0.00349 1.87957 A4 1.92265 -0.00015 0.00000 -0.00457 -0.00519 1.91746 A5 1.89314 0.00010 0.00000 0.00710 0.00715 1.90029 A6 1.83849 0.00002 0.00000 0.00851 0.00911 1.84760 A7 1.88344 -0.00054 0.00000 -0.01130 -0.01152 1.87192 A8 2.03206 -0.00007 0.00000 -0.00034 -0.00013 2.03192 A9 2.06478 0.00064 0.00000 -0.00038 -0.00045 2.06433 A10 1.52436 0.00006 0.00000 0.00122 0.00111 1.52547 A11 1.78951 0.00022 0.00000 0.00862 0.00881 1.79832 A12 2.04809 -0.00049 0.00000 0.00169 0.00163 2.04972 A13 1.18886 0.00014 0.00000 0.01127 0.01121 1.20007 A14 2.00076 -0.00011 0.00000 -0.00186 -0.00197 1.99879 A15 2.16478 -0.00010 0.00000 0.00214 0.00216 2.16694 A16 2.08387 -0.00005 0.00000 -0.00500 -0.00469 2.07918 A17 1.46460 -0.00016 0.00000 0.00043 0.00024 1.46484 A18 2.11758 0.00021 0.00000 -0.00019 -0.00013 2.11745 A19 1.99756 0.00021 0.00000 -0.00054 -0.00060 1.99696 A20 1.91292 0.00014 0.00000 -0.00585 -0.00612 1.90680 A21 1.90585 -0.00031 0.00000 0.00204 0.00235 1.90820 A22 1.90292 -0.00038 0.00000 -0.00460 -0.00419 1.89873 A23 1.90268 0.00009 0.00000 0.00717 0.00706 1.90974 A24 1.83486 0.00026 0.00000 0.00209 0.00170 1.83656 A25 2.53819 -0.00006 0.00000 0.00695 0.00441 2.54261 A26 1.90554 -0.00008 0.00000 0.03351 0.03321 1.93876 A27 1.84702 -0.00005 0.00000 -0.00718 -0.00775 1.83927 A28 1.78002 0.00029 0.00000 0.00173 0.00180 1.78182 A29 1.55034 -0.00032 0.00000 -0.00116 -0.00091 1.54943 A30 1.89500 -0.00008 0.00000 0.00180 0.00186 1.89687 A31 2.31041 0.00041 0.00000 0.00416 0.00439 2.31480 A32 1.95872 -0.00025 0.00000 -0.00217 -0.00235 1.95637 A33 1.69897 0.00026 0.00000 0.02627 0.02623 1.72520 A34 2.03361 -0.00028 0.00000 -0.03874 -0.03901 1.99460 A35 1.00125 0.00003 0.00000 -0.00902 -0.00831 0.99294 A36 1.93160 -0.00022 0.00000 0.00007 0.00022 1.93182 A37 2.35796 0.00012 0.00000 -0.00686 -0.00686 2.35110 A38 1.98681 0.00010 0.00000 0.00591 0.00571 1.99253 A39 2.15527 -0.00094 0.00000 -0.00533 -0.00534 2.14993 A40 2.12569 0.00058 0.00000 0.00047 0.00046 2.12616 A41 2.00220 0.00036 0.00000 0.00482 0.00481 2.00702 A42 1.98367 -0.00006 0.00000 -0.00002 0.00002 1.98369 A43 1.93156 0.00035 0.00000 0.00383 0.00376 1.93532 A44 1.89809 -0.00023 0.00000 -0.00281 -0.00277 1.89531 A45 1.91687 -0.00007 0.00000 0.00293 0.00282 1.91969 A46 1.89222 0.00010 0.00000 -0.00189 -0.00181 1.89041 A47 1.83493 -0.00009 0.00000 -0.00245 -0.00244 1.83249 A48 1.86874 0.00045 0.00000 -0.00036 -0.00040 1.86835 A49 1.86612 -0.00050 0.00000 -0.00283 -0.00316 1.86295 A50 1.85778 0.00037 0.00000 0.00176 0.00192 1.85970 A51 1.89220 -0.00025 0.00000 -0.00168 -0.00167 1.89053 A52 1.89928 0.00044 0.00000 0.00053 0.00030 1.89957 A53 1.88873 0.00003 0.00000 0.00069 0.00073 1.88946 A54 1.88672 -0.00031 0.00000 0.00211 0.00190 1.88861 A55 2.03171 -0.00022 0.00000 -0.00298 -0.00275 2.02897 A56 0.72420 -0.00011 0.00000 0.03462 0.03469 0.75889 A57 1.85901 0.00000 0.00000 0.00219 0.00152 1.86052 A58 1.51821 -0.00004 0.00000 0.00712 0.00693 1.52514 D1 -1.32837 0.00001 0.00000 0.00773 0.00759 -1.32078 D2 -3.00554 0.00026 0.00000 0.01246 0.01247 -2.99307 D3 0.69032 0.00028 0.00000 0.01014 0.01004 0.70036 D4 0.84686 -0.00010 0.00000 -0.00363 -0.00440 0.84246 D5 -0.83031 0.00015 0.00000 0.00110 0.00048 -0.82984 D6 2.86554 0.00017 0.00000 -0.00122 -0.00195 2.86359 D7 2.83735 -0.00022 0.00000 0.00204 0.00191 2.83926 D8 1.16018 0.00003 0.00000 0.00677 0.00679 1.16697 D9 -1.42715 0.00005 0.00000 0.00445 0.00436 -1.42279 D10 -0.44689 -0.00007 0.00000 -0.00427 -0.00405 -0.45094 D11 1.69689 -0.00032 0.00000 -0.01520 -0.01462 1.68227 D12 -2.58495 -0.00011 0.00000 -0.01478 -0.01465 -2.59960 D13 -2.61418 0.00003 0.00000 0.00743 0.00793 -2.60625 D14 -0.47040 -0.00022 0.00000 -0.00350 -0.00264 -0.47305 D15 1.53095 0.00000 0.00000 -0.00308 -0.00267 1.52827 D16 1.66510 0.00003 0.00000 -0.00423 -0.00414 1.66096 D17 -2.47431 -0.00021 0.00000 -0.01516 -0.01472 -2.48903 D18 -0.47296 0.00000 0.00000 -0.01474 -0.01475 -0.48771 D19 -0.83794 0.00026 0.00000 -0.10644 -0.10637 -0.94430 D20 1.38780 0.00042 0.00000 -0.11539 -0.11549 1.27231 D21 -2.85712 0.00047 0.00000 -0.10463 -0.10465 -2.96177 D22 0.72081 -0.00006 0.00000 0.04527 0.04480 0.76561 D23 -1.26006 -0.00006 0.00000 0.04515 0.04478 -1.21528 D24 3.05990 0.00024 0.00000 0.04752 0.04727 3.10717 D25 2.76200 -0.00018 0.00000 0.04406 0.04376 2.80576 D26 0.78113 -0.00018 0.00000 0.04394 0.04375 0.82487 D27 -1.18210 0.00012 0.00000 0.04631 0.04624 -1.13586 D28 -1.47154 -0.00066 0.00000 0.04662 0.04628 -1.42526 D29 2.83078 -0.00066 0.00000 0.04649 0.04626 2.87704 D30 0.86755 -0.00036 0.00000 0.04886 0.04875 0.91630 D31 -0.56823 0.00019 0.00000 -0.00974 -0.00980 -0.57803 D32 -2.73471 0.00006 0.00000 -0.01662 -0.01653 -2.75124 D33 1.54119 0.00011 0.00000 -0.01417 -0.01406 1.52713 D34 1.50044 0.00002 0.00000 -0.01786 -0.01810 1.48234 D35 -0.66604 -0.00011 0.00000 -0.02474 -0.02483 -0.69087 D36 -2.67333 -0.00006 0.00000 -0.02228 -0.02236 -2.69569 D37 3.13269 0.00007 0.00000 -0.01144 -0.01169 3.12100 D38 0.96620 -0.00006 0.00000 -0.01832 -0.01841 0.94779 D39 -1.04108 -0.00001 0.00000 -0.01586 -0.01595 -1.05703 D40 1.27392 0.00021 0.00000 0.00954 0.00896 1.28289 D41 -0.87525 0.00018 0.00000 0.02111 0.02054 -0.85471 D42 -2.86948 0.00003 0.00000 0.01726 0.01701 -2.85247 D43 -3.02940 0.00022 0.00000 0.00803 0.00782 -3.02158 D44 1.10461 0.00019 0.00000 0.01959 0.01940 1.12401 D45 -0.88963 0.00004 0.00000 0.01575 0.01587 -0.87375 D46 0.12459 0.00023 0.00000 0.00016 -0.00005 0.12453 D47 -2.02459 0.00020 0.00000 0.01172 0.01153 -2.01306 D48 2.26436 0.00005 0.00000 0.00788 0.00800 2.27236 D49 -1.55306 0.00026 0.00000 0.03820 0.03807 -1.51499 D50 0.49810 0.00004 0.00000 0.03913 0.03839 0.53649 D51 2.28742 0.00033 0.00000 0.06426 0.06421 2.35164 D52 2.86584 0.00031 0.00000 0.03388 0.03402 2.89986 D53 -1.36619 0.00010 0.00000 0.03480 0.03434 -1.33184 D54 0.42314 0.00039 0.00000 0.05994 0.06017 0.48330 D55 0.72447 0.00017 0.00000 0.03502 0.03512 0.75960 D56 2.77563 -0.00004 0.00000 0.03594 0.03545 2.81108 D57 -1.71823 0.00025 0.00000 0.06108 0.06127 -1.65696 D58 -0.01561 0.00006 0.00000 0.00023 0.00027 -0.01534 D59 3.13359 0.00012 0.00000 0.00740 0.00737 3.14096 D60 -1.03453 -0.00003 0.00000 -0.01388 -0.01358 -1.04811 D61 2.11467 0.00002 0.00000 -0.00671 -0.00648 2.10819 D62 3.13918 0.00008 0.00000 -0.00813 -0.00811 3.13107 D63 0.00518 0.00013 0.00000 -0.00097 -0.00100 0.00418 D64 0.04785 0.00015 0.00000 0.02801 0.02863 0.07648 D65 2.24675 0.00024 0.00000 0.02014 0.02088 2.26763 D66 -1.99855 0.00030 0.00000 0.02736 0.02796 -1.97059 D67 -1.02680 -0.00025 0.00000 0.09135 0.09225 -0.93455 D68 0.11286 -0.00041 0.00000 0.12996 0.12974 0.24260 D69 0.23580 0.00001 0.00000 -0.04021 -0.04026 0.19554 D70 -1.84606 -0.00012 0.00000 -0.01037 -0.01146 -1.85752 D71 0.33427 -0.00068 0.00000 -0.03365 -0.03397 0.30031 D72 -1.79485 -0.00041 0.00000 -0.00343 -0.00342 -1.79827 D73 1.20935 -0.00039 0.00000 -0.01168 -0.01180 1.19755 D74 2.23398 -0.00041 0.00000 -0.03419 -0.03466 2.19932 D75 0.10485 -0.00015 0.00000 -0.00397 -0.00411 0.10074 D76 3.10905 -0.00012 0.00000 -0.01222 -0.01249 3.09656 D77 -1.46846 -0.00036 0.00000 -0.02687 -0.02705 -1.49551 D78 2.68560 -0.00010 0.00000 0.00335 0.00350 2.68910 D79 -0.59338 -0.00008 0.00000 -0.00490 -0.00488 -0.59826 D80 1.86394 0.00014 0.00000 -0.00293 -0.00338 1.86056 D81 -0.08101 0.00010 0.00000 0.00366 0.00379 -0.07722 D82 -2.78423 -0.00015 0.00000 -0.00400 -0.00419 -2.78842 D83 -2.00267 0.00014 0.00000 -0.00774 -0.00741 -2.01008 D84 -0.08395 0.00016 0.00000 0.00285 0.00295 -0.08100 D85 -3.11965 0.00013 0.00000 0.01019 0.01045 -3.10920 D86 0.22663 -0.00023 0.00000 0.00455 0.00466 0.23129 D87 2.40104 0.00013 0.00000 0.01188 0.01186 2.41289 D88 -1.88608 0.00004 0.00000 0.00948 0.00946 -1.87662 D89 -2.92207 -0.00028 0.00000 -0.00217 -0.00202 -2.92409 D90 -0.74767 0.00009 0.00000 0.00516 0.00518 -0.74249 D91 1.24840 -0.00001 0.00000 0.00276 0.00278 1.25118 D92 0.02994 -0.00001 0.00000 -0.00203 -0.00210 0.02784 D93 2.05832 0.00009 0.00000 -0.00116 -0.00108 2.05724 D94 -1.99961 -0.00006 0.00000 -0.00569 -0.00547 -2.00508 D95 0.03146 -0.00004 0.00000 -0.00038 -0.00041 0.03105 D96 -1.99925 0.00005 0.00000 0.00033 0.00018 -1.99907 D97 2.06940 0.00051 0.00000 0.00219 0.00187 2.07127 D98 0.91751 0.00010 0.00000 -0.02945 -0.02940 0.88811 D99 1.56444 -0.00005 0.00000 0.01324 0.01316 1.57760 D100 -1.09338 -0.00040 0.00000 -0.03292 -0.03283 -1.12621 D101 -0.44645 -0.00056 0.00000 0.00977 0.00974 -0.43671 D102 3.06098 -0.00004 0.00000 -0.03342 -0.03337 3.02761 D103 -2.57528 -0.00019 0.00000 0.00927 0.00920 -2.56608 Item Value Threshold Converged? Maximum Force 0.008334 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.126388 0.001800 NO RMS Displacement 0.031309 0.001200 NO Predicted change in Energy=-2.555634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759213 -0.417539 1.419508 2 6 0 0.940417 -1.119185 0.117083 3 6 0 1.796814 1.603025 0.251003 4 6 0 0.923061 1.111776 1.366158 5 1 0 -0.238095 -0.675883 1.833694 6 1 0 1.503491 -0.834974 2.135268 7 1 0 -0.077863 1.584305 1.271182 8 1 0 1.324542 1.472086 2.335351 9 6 0 -0.856138 -0.775169 -1.055705 10 6 0 -1.150016 0.571351 -0.892619 11 1 0 2.009977 2.671580 0.280437 12 1 0 0.690995 -2.174245 0.098649 13 6 0 2.286552 0.822955 -0.718418 14 6 0 2.030787 -0.653443 -0.792159 15 1 0 1.825042 -0.951002 -1.841664 16 1 0 2.973729 -1.187038 -0.520028 17 1 0 2.917594 1.220436 -1.510927 18 8 0 -1.817249 -1.536068 -0.354633 19 8 0 -2.199823 0.739585 0.000504 20 6 0 -2.673834 -0.596590 0.348752 21 1 0 -0.691664 1.481221 -1.203042 22 1 0 -0.410608 -1.329064 -1.858239 23 1 0 -3.696694 -0.709196 -0.033709 24 1 0 -2.541383 -0.736710 1.429266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490454 0.000000 3 C 2.554349 2.856883 0.000000 4 C 1.538992 2.556888 1.499447 0.000000 5 H 1.110367 2.128887 3.440812 2.182337 0.000000 6 H 1.113785 2.114450 3.095212 2.172157 1.774649 7 H 2.174873 3.110899 2.134369 1.110924 2.334640 8 H 2.174637 3.432630 2.141190 1.109210 2.703195 9 C 2.977236 2.172876 3.794924 3.548455 2.956427 10 C 3.157370 2.871815 3.325061 3.113162 3.133684 11 H 3.522009 3.942150 1.090007 2.189330 4.321104 12 H 2.198941 1.084299 3.938759 3.529642 2.473596 13 C 2.905566 2.506402 1.337209 2.507585 3.890197 14 C 2.562035 1.494170 2.496914 3.000231 3.470365 15 H 3.472149 2.155815 3.301985 3.919023 4.223799 16 H 3.042697 2.131870 3.124751 3.612130 4.014610 17 H 3.991118 3.468930 2.122951 3.502512 4.974022 18 O 3.322174 2.828609 4.825158 4.181088 2.832387 19 O 3.479712 3.650989 4.096509 3.428693 3.035211 20 C 3.600610 3.659179 4.983429 4.109901 2.853798 21 H 3.547970 3.341934 2.884719 3.056896 3.752410 22 H 3.597636 2.402335 4.233056 4.258299 3.753235 23 H 4.695956 4.657642 5.967081 5.159234 3.930675 24 H 3.316007 3.740460 5.067802 3.927245 2.339316 6 7 8 9 10 6 H 0.000000 7 H 3.016660 0.000000 8 H 2.322624 1.764026 0.000000 9 C 3.969098 3.404002 4.615710 0.000000 10 C 4.264617 2.618706 4.165879 1.387832 0.000000 11 H 3.999107 2.553981 2.476142 4.677603 3.971471 12 H 2.569361 4.011568 4.324344 2.384024 3.451121 13 C 3.391967 3.182549 3.266854 3.541789 3.450167 14 C 2.980071 3.702877 3.846813 2.901484 3.409944 15 H 3.991597 4.442819 4.854823 2.799532 3.474078 16 H 3.055510 4.494550 4.236029 3.889019 4.498447 17 H 4.418048 4.104302 4.170731 4.293102 4.165222 18 O 4.209330 3.924979 5.114279 1.412163 2.275048 19 O 4.555325 2.613597 4.290596 2.283756 1.388548 20 C 4.549562 3.513723 4.920672 2.303998 2.286288 21 H 4.618201 2.551305 4.072517 2.267169 1.065041 22 H 4.456007 4.288556 5.333234 1.072081 2.256263 23 H 5.635797 4.478708 5.965169 3.019534 2.977095 24 H 4.107202 3.388367 4.543693 3.002767 3.006339 11 12 13 14 15 11 H 0.000000 12 H 5.025414 0.000000 13 C 2.119344 3.492365 0.000000 14 C 3.493806 2.213915 1.500202 0.000000 15 H 4.202454 2.558750 2.149790 1.110105 0.000000 16 H 4.056908 2.562852 2.133458 1.117102 1.766894 17 H 2.477615 4.367189 1.088245 2.194192 2.453203 18 O 5.723223 2.627551 4.747475 3.972133 3.977418 19 O 4.640407 4.105711 4.544376 4.524036 4.738270 20 C 5.711716 3.724732 5.268719 4.841319 5.016315 21 H 3.304017 4.119293 3.088356 3.483870 3.557718 22 H 5.141821 2.399431 3.633876 2.748345 2.267452 23 H 6.640363 4.627711 6.214141 5.777750 5.815217 24 H 5.800959 3.779593 5.509452 5.083936 5.459906 16 17 18 19 20 16 H 0.000000 17 H 2.604029 0.000000 18 O 4.806521 5.599471 0.000000 19 O 5.545129 5.357574 2.334754 0.000000 20 C 5.744421 6.166366 1.452964 1.459907 0.000000 21 H 4.584890 3.631741 3.330281 2.067145 3.264102 22 H 3.642076 4.206841 2.069377 3.306890 3.244922 23 H 6.705175 7.046592 2.078226 2.083449 1.097815 24 H 5.866771 6.501968 2.084619 2.082659 1.097582 21 22 23 24 21 H 0.000000 22 H 2.899306 0.000000 23 H 3.898137 3.809398 0.000000 24 H 3.907649 3.962168 1.864348 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722382 0.270946 1.478393 2 6 0 0.673908 -1.037035 0.765452 3 6 0 2.181145 1.053778 -0.466828 4 6 0 1.256974 1.449599 0.645637 5 1 0 -0.291010 0.510374 1.863913 6 1 0 1.367544 0.142804 2.377204 7 1 0 0.401008 2.012847 0.216421 8 1 0 1.772312 2.168322 1.315121 9 6 0 -1.025923 -0.971524 -0.586463 10 6 0 -0.971293 0.278809 -1.186262 11 1 0 2.652799 1.890326 -0.982430 12 1 0 0.170910 -1.848417 1.279608 13 6 0 2.424912 -0.210936 -0.826275 14 6 0 1.809481 -1.393315 -0.137921 15 1 0 1.496052 -2.148702 -0.888578 16 1 0 2.601080 -1.898389 0.467214 17 1 0 3.103418 -0.455185 -1.641290 18 8 0 -2.117375 -0.996237 0.309264 19 8 0 -1.911508 1.133169 -0.625790 20 6 0 -2.687228 0.340241 0.323342 21 1 0 -0.314645 0.748558 -1.880856 22 1 0 -0.762583 -1.952923 -0.928319 23 1 0 -3.720211 0.278789 -0.043220 24 1 0 -2.551748 0.772761 1.322971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531264 0.8519807 0.7813818 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 380.3194616324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005658 0.001427 -0.003798 Ang= -0.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0339 S= 0.6331 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.398570329137E-01 A.U. after 22 cycles NFock= 21 Conv=0.37D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0337 S= 0.6330 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0337, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409574 -0.000919554 0.000799787 2 6 0.000644683 0.000131756 -0.000903794 3 6 0.000894438 -0.000856870 0.000174721 4 6 0.000420322 -0.000460589 -0.000565932 5 1 0.000546834 0.001345186 0.000886737 6 1 -0.000236622 -0.000027302 0.000157604 7 1 -0.001034628 0.000330389 -0.000649872 8 1 0.000263008 -0.000166656 -0.000064763 9 6 -0.000206229 -0.001571970 0.000386906 10 6 -0.000311071 0.001382162 -0.000488135 11 1 -0.000156359 -0.000100404 0.000023289 12 1 -0.000007846 0.000047551 -0.000034136 13 6 -0.000867612 0.000809041 0.001115110 14 6 -0.000060694 -0.000160647 -0.000598579 15 1 -0.000028266 0.000157345 0.000016733 16 1 -0.000052319 -0.000122175 -0.000037514 17 1 -0.000060985 0.000017460 0.000070620 18 8 0.000058155 0.000465115 -0.000196541 19 8 -0.000209379 -0.000442947 0.000012672 20 6 0.000499292 -0.000226926 0.000297664 21 1 0.000088536 0.000287833 -0.000066500 22 1 -0.000041322 -0.000025540 0.000028951 23 1 0.000117306 -0.000074265 0.000025710 24 1 0.000150332 0.000182008 -0.000390739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571970 RMS 0.000515193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001207027 RMS 0.000225031 Search for a saddle point. Step number 47 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05822 -0.00047 0.00096 0.00255 0.00492 Eigenvalues --- 0.00620 0.00750 0.01031 0.01123 0.01195 Eigenvalues --- 0.01386 0.01624 0.01830 0.01872 0.02022 Eigenvalues --- 0.02392 0.02598 0.02905 0.02958 0.02996 Eigenvalues --- 0.03253 0.03286 0.03321 0.03702 0.03819 Eigenvalues --- 0.04010 0.04229 0.04620 0.04663 0.04912 Eigenvalues --- 0.05249 0.05747 0.05992 0.06334 0.06972 Eigenvalues --- 0.07487 0.08019 0.09793 0.10120 0.10627 Eigenvalues --- 0.12713 0.14547 0.19513 0.20353 0.22279 Eigenvalues --- 0.23270 0.23743 0.23928 0.25059 0.25223 Eigenvalues --- 0.25588 0.26118 0.26186 0.26479 0.26521 Eigenvalues --- 0.27471 0.28437 0.28986 0.30439 0.31760 Eigenvalues --- 0.33311 0.33599 0.35664 0.39918 0.45862 Eigenvalues --- 0.58193 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.82288 -0.16046 -0.13316 0.11744 -0.11070 D77 D6 R14 D70 A27 1 -0.10811 0.09556 -0.09159 0.09019 0.08924 RFO step: Lambda0=8.448982947D-09 Lambda=-5.17565194D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.04470794 RMS(Int)= 0.00388852 Iteration 2 RMS(Cart)= 0.00332056 RMS(Int)= 0.00067586 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00067584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81655 0.00100 0.00000 -0.00027 -0.00054 2.81601 R2 2.90827 -0.00016 0.00000 0.00366 0.00346 2.91173 R3 2.09829 -0.00045 0.00000 -0.00165 -0.00113 2.09716 R4 2.10475 -0.00005 0.00000 -0.00029 -0.00029 2.10446 R5 4.10614 -0.00003 0.00000 -0.00313 -0.00397 4.10217 R6 2.04903 -0.00004 0.00000 -0.00013 -0.00013 2.04890 R7 2.82357 0.00000 0.00000 0.00195 0.00197 2.82555 R8 2.83354 -0.00072 0.00000 -0.00203 -0.00228 2.83126 R9 6.28345 0.00000 0.00000 0.05899 0.05945 6.34291 R10 2.05981 -0.00013 0.00000 0.00023 0.00023 2.06004 R11 2.52696 -0.00121 0.00000 -0.00940 -0.00906 2.51790 R12 2.09934 0.00092 0.00000 0.00478 0.00407 2.10341 R13 2.09610 -0.00002 0.00000 -0.00022 -0.00022 2.09588 R14 4.42067 0.00015 0.00000 -0.10019 -0.09889 4.32178 R15 6.40309 -0.00040 0.00000 -0.25172 -0.25267 6.15041 R16 2.62262 0.00084 0.00000 0.00266 0.00219 2.62481 R17 2.66860 -0.00038 0.00000 -0.00050 -0.00077 2.66783 R18 2.02594 -0.00003 0.00000 0.00016 0.00016 2.02610 R19 2.62397 -0.00014 0.00000 0.00204 0.00237 2.62634 R20 2.01264 0.00030 0.00000 0.00073 0.00073 2.01337 R21 2.83497 0.00025 0.00000 0.00267 0.00309 2.83806 R22 2.05648 -0.00008 0.00000 0.00036 0.00036 2.05684 R23 2.09779 -0.00005 0.00000 0.00015 0.00015 2.09795 R24 2.11102 0.00001 0.00000 -0.00083 -0.00083 2.11019 R25 2.74570 -0.00005 0.00000 -0.00180 -0.00225 2.74345 R26 2.75882 -0.00009 0.00000 0.00145 0.00236 2.76119 R27 2.07457 -0.00011 0.00000 0.00016 0.00016 2.07473 R28 2.07413 -0.00015 0.00000 0.00096 0.00140 2.07553 A1 2.00928 -0.00052 0.00000 -0.00033 -0.00036 2.00891 A2 1.90247 0.00030 0.00000 -0.00213 -0.00258 1.89989 A3 1.87957 0.00032 0.00000 0.00595 0.00594 1.88551 A4 1.91746 0.00009 0.00000 0.00208 0.00163 1.91909 A5 1.90029 0.00003 0.00000 -0.00188 -0.00190 1.89840 A6 1.84760 -0.00021 0.00000 -0.00397 -0.00290 1.84471 A7 1.87192 0.00002 0.00000 -0.00989 -0.01083 1.86109 A8 2.03192 -0.00005 0.00000 -0.00188 -0.00162 2.03030 A9 2.06433 0.00003 0.00000 0.00829 0.00800 2.07233 A10 1.52547 -0.00012 0.00000 0.00294 0.00291 1.52838 A11 1.79832 -0.00003 0.00000 0.00321 0.00397 1.80229 A12 2.04972 0.00009 0.00000 -0.00509 -0.00489 2.04483 A13 1.20007 0.00004 0.00000 -0.00532 -0.00581 1.19427 A14 1.99879 -0.00012 0.00000 -0.00149 -0.00155 1.99724 A15 2.16694 0.00008 0.00000 0.00128 0.00097 2.16790 A16 2.07918 -0.00016 0.00000 0.02359 0.02415 2.10334 A17 1.46484 0.00000 0.00000 -0.02027 -0.02034 1.44450 A18 2.11745 0.00004 0.00000 0.00017 0.00051 2.11796 A19 1.99696 0.00038 0.00000 -0.00170 -0.00183 1.99513 A20 1.90680 0.00014 0.00000 0.00671 0.00635 1.91315 A21 1.90820 -0.00028 0.00000 -0.00137 -0.00094 1.90726 A22 1.89873 -0.00032 0.00000 -0.00714 -0.00679 1.89193 A23 1.90974 -0.00018 0.00000 0.00053 0.00067 1.91041 A24 1.83656 0.00026 0.00000 0.00340 0.00293 1.83949 A25 2.54261 -0.00032 0.00000 0.00139 -0.00398 2.53863 A26 1.93876 -0.00036 0.00000 0.01667 0.01494 1.95370 A27 1.83927 0.00001 0.00000 -0.00391 -0.00536 1.83391 A28 1.78182 -0.00003 0.00000 0.00420 0.00407 1.78589 A29 1.54943 -0.00001 0.00000 0.00024 0.00125 1.55068 A30 1.89687 -0.00002 0.00000 0.00165 0.00217 1.89903 A31 2.31480 -0.00006 0.00000 -0.00094 -0.00088 2.31392 A32 1.95637 0.00009 0.00000 -0.00055 -0.00084 1.95553 A33 1.72520 -0.00018 0.00000 0.01682 0.01554 1.74073 A34 1.99460 0.00002 0.00000 -0.06213 -0.06203 1.93256 A35 0.99294 0.00025 0.00000 0.02445 0.02531 1.01825 A36 1.93182 -0.00021 0.00000 -0.00312 -0.00323 1.92858 A37 2.35110 0.00010 0.00000 0.00790 0.00677 2.35787 A38 1.99253 0.00011 0.00000 -0.00592 -0.00476 1.98777 A39 2.14993 0.00038 0.00000 0.00402 0.00372 2.15365 A40 2.12616 -0.00024 0.00000 -0.00052 -0.00038 2.12577 A41 2.00702 -0.00014 0.00000 -0.00341 -0.00327 2.00375 A42 1.98369 -0.00033 0.00000 0.00587 0.00507 1.98876 A43 1.93532 0.00017 0.00000 -0.00341 -0.00323 1.93209 A44 1.89531 0.00000 0.00000 -0.00004 0.00021 1.89552 A45 1.91969 0.00012 0.00000 -0.00629 -0.00623 1.91347 A46 1.89041 0.00009 0.00000 0.00208 0.00252 1.89293 A47 1.83249 -0.00003 0.00000 0.00172 0.00162 1.83411 A48 1.86835 0.00005 0.00000 0.00073 0.00058 1.86893 A49 1.86295 0.00006 0.00000 0.00130 0.00092 1.86388 A50 1.85970 0.00012 0.00000 -0.00030 -0.00020 1.85950 A51 1.89053 -0.00013 0.00000 0.00045 0.00058 1.89111 A52 1.89957 0.00028 0.00000 -0.00204 -0.00264 1.89693 A53 1.88946 -0.00002 0.00000 -0.00037 -0.00023 1.88923 A54 1.88861 -0.00018 0.00000 -0.00082 -0.00102 1.88759 A55 2.02897 -0.00006 0.00000 0.00285 0.00326 2.03223 A56 0.75889 0.00019 0.00000 0.04765 0.04821 0.80710 A57 1.86052 0.00021 0.00000 0.00223 -0.00020 1.86032 A58 1.52514 0.00000 0.00000 0.02517 0.02509 1.55023 D1 -1.32078 -0.00015 0.00000 -0.02472 -0.02505 -1.34583 D2 -2.99307 0.00000 0.00000 -0.02224 -0.02216 -3.01523 D3 0.70036 -0.00015 0.00000 -0.02297 -0.02327 0.67708 D4 0.84246 -0.00016 0.00000 -0.02391 -0.02521 0.81725 D5 -0.82984 -0.00001 0.00000 -0.02143 -0.02231 -0.85215 D6 2.86359 -0.00017 0.00000 -0.02216 -0.02343 2.84016 D7 2.83926 -0.00008 0.00000 -0.02653 -0.02682 2.81244 D8 1.16697 0.00007 0.00000 -0.02405 -0.02392 1.14304 D9 -1.42279 -0.00009 0.00000 -0.02479 -0.02504 -1.44783 D10 -0.45094 -0.00008 0.00000 -0.02512 -0.02470 -0.47564 D11 1.68227 -0.00014 0.00000 -0.03052 -0.03003 1.65223 D12 -2.59960 0.00010 0.00000 -0.02355 -0.02356 -2.62316 D13 -2.60625 -0.00018 0.00000 -0.02371 -0.02231 -2.62856 D14 -0.47305 -0.00023 0.00000 -0.02910 -0.02763 -0.50068 D15 1.52827 0.00000 0.00000 -0.02213 -0.02116 1.50711 D16 1.66096 0.00000 0.00000 -0.01904 -0.01867 1.64229 D17 -2.48903 -0.00005 0.00000 -0.02444 -0.02400 -2.51302 D18 -0.48771 0.00018 0.00000 -0.01746 -0.01752 -0.50523 D19 -0.94430 0.00057 0.00000 -0.14870 -0.14818 -1.09248 D20 1.27231 0.00019 0.00000 -0.14917 -0.14933 1.12298 D21 -2.96177 0.00016 0.00000 -0.15253 -0.15234 -3.11411 D22 0.76561 0.00017 0.00000 0.08362 0.08327 0.84888 D23 -1.21528 0.00020 0.00000 0.08154 0.08121 -1.13407 D24 3.10717 0.00011 0.00000 0.08177 0.08152 -3.09450 D25 2.80576 0.00008 0.00000 0.08154 0.08136 2.88712 D26 0.82487 0.00011 0.00000 0.07946 0.07930 0.90417 D27 -1.13586 0.00002 0.00000 0.07969 0.07961 -1.05625 D28 -1.42526 0.00014 0.00000 0.07723 0.07732 -1.34794 D29 2.87704 0.00017 0.00000 0.07515 0.07525 2.95229 D30 0.91630 0.00008 0.00000 0.07538 0.07556 0.99187 D31 -0.57803 0.00020 0.00000 0.05857 0.05858 -0.51944 D32 -2.75124 0.00016 0.00000 0.06518 0.06557 -2.68566 D33 1.52713 0.00010 0.00000 0.06500 0.06527 1.59239 D34 1.48234 0.00022 0.00000 0.05300 0.05222 1.53456 D35 -0.69087 0.00018 0.00000 0.05961 0.05921 -0.63166 D36 -2.69569 0.00012 0.00000 0.05943 0.05890 -2.63679 D37 3.12100 0.00008 0.00000 0.05677 0.05638 -3.10580 D38 0.94779 0.00004 0.00000 0.06337 0.06337 1.01116 D39 -1.05703 -0.00001 0.00000 0.06320 0.06307 -0.99396 D40 1.28289 0.00031 0.00000 0.00413 0.00319 1.28607 D41 -0.85471 0.00011 0.00000 0.00198 0.00133 -0.85338 D42 -2.85247 0.00007 0.00000 0.00152 0.00117 -2.85130 D43 -3.02158 0.00017 0.00000 0.02919 0.02876 -2.99283 D44 1.12401 -0.00002 0.00000 0.02704 0.02689 1.15090 D45 -0.87375 -0.00007 0.00000 0.02658 0.02674 -0.84701 D46 0.12453 0.00032 0.00000 0.03843 0.03815 0.16268 D47 -2.01306 0.00012 0.00000 0.03628 0.03628 -1.97678 D48 2.27236 0.00008 0.00000 0.03583 0.03613 2.30849 D49 -1.51499 0.00009 0.00000 0.05895 0.05866 -1.45633 D50 0.53649 -0.00026 0.00000 0.03970 0.03898 0.57547 D51 2.35164 -0.00006 0.00000 0.07457 0.07362 2.42526 D52 2.89986 0.00017 0.00000 0.06872 0.06900 2.96886 D53 -1.33184 -0.00018 0.00000 0.04947 0.04931 -1.28253 D54 0.48330 0.00002 0.00000 0.08433 0.08396 0.56726 D55 0.75960 0.00016 0.00000 0.07512 0.07525 0.83484 D56 2.81108 -0.00019 0.00000 0.05587 0.05556 2.86664 D57 -1.65696 0.00001 0.00000 0.09073 0.09020 -1.56675 D58 -0.01534 -0.00011 0.00000 -0.00003 -0.00009 -0.01543 D59 3.14096 -0.00008 0.00000 -0.00792 -0.00817 3.13279 D60 -1.04811 -0.00013 0.00000 0.02497 0.02584 -1.02227 D61 2.10819 -0.00010 0.00000 0.01708 0.01776 2.12595 D62 3.13107 0.00004 0.00000 0.00981 0.00993 3.14100 D63 0.00418 0.00007 0.00000 0.00192 0.00184 0.00603 D64 0.07648 -0.00006 0.00000 0.06128 0.06213 0.13861 D65 2.26763 0.00029 0.00000 0.05884 0.05949 2.32712 D66 -1.97059 0.00006 0.00000 0.05780 0.05853 -1.91206 D67 -0.93455 -0.00009 0.00000 0.13311 0.13407 -0.80047 D68 0.24260 -0.00021 0.00000 0.20782 0.20732 0.44992 D69 0.19554 0.00011 0.00000 -0.07213 -0.07194 0.12360 D70 -1.85752 -0.00010 0.00000 -0.01632 -0.01767 -1.87519 D71 0.30031 -0.00014 0.00000 -0.06982 -0.06984 0.23046 D72 -1.79827 0.00002 0.00000 -0.00654 -0.00607 -1.80434 D73 1.19755 -0.00003 0.00000 -0.01797 -0.01773 1.17982 D74 2.19932 -0.00018 0.00000 -0.06616 -0.06679 2.13252 D75 0.10074 -0.00002 0.00000 -0.00288 -0.00302 0.09772 D76 3.09656 -0.00006 0.00000 -0.01431 -0.01468 3.08188 D77 -1.49551 -0.00011 0.00000 -0.06576 -0.06583 -1.56133 D78 2.68910 0.00005 0.00000 -0.00248 -0.00205 2.68705 D79 -0.59826 0.00000 0.00000 -0.01391 -0.01371 -0.61197 D80 1.86056 -0.00004 0.00000 0.00524 0.00394 1.86450 D81 -0.07722 -0.00004 0.00000 0.00715 0.00733 -0.06989 D82 -2.78842 -0.00004 0.00000 0.00714 0.00683 -2.78159 D83 -2.01008 0.00041 0.00000 0.01396 0.01453 -1.99555 D84 -0.08100 0.00007 0.00000 -0.00271 -0.00265 -0.08364 D85 -3.10920 0.00010 0.00000 0.00496 0.00531 -3.10389 D86 0.23129 -0.00008 0.00000 -0.04918 -0.04907 0.18222 D87 2.41289 0.00000 0.00000 -0.05426 -0.05446 2.35843 D88 -1.87662 0.00007 0.00000 -0.05439 -0.05444 -1.93107 D89 -2.92409 -0.00010 0.00000 -0.04177 -0.04148 -2.96558 D90 -0.74249 -0.00003 0.00000 -0.04685 -0.04688 -0.78936 D91 1.25118 0.00004 0.00000 -0.04698 -0.04686 1.20433 D92 0.02784 0.00008 0.00000 -0.00878 -0.00895 0.01889 D93 2.05724 0.00005 0.00000 -0.00914 -0.00903 2.04821 D94 -2.00508 0.00009 0.00000 -0.00664 -0.00633 -2.01141 D95 0.03105 -0.00007 0.00000 0.00718 0.00726 0.03830 D96 -1.99907 0.00003 0.00000 0.00700 0.00680 -1.99227 D97 2.07127 0.00023 0.00000 0.00424 0.00357 2.07484 D98 0.88811 -0.00010 0.00000 -0.06116 -0.06114 0.82697 D99 1.57760 0.00003 0.00000 0.00490 0.00489 1.58249 D100 -1.12621 -0.00030 0.00000 -0.05930 -0.05898 -1.18519 D101 -0.43671 -0.00017 0.00000 0.00677 0.00705 -0.42966 D102 3.02761 -0.00009 0.00000 -0.06015 -0.06015 2.96746 D103 -2.56608 0.00004 0.00000 0.00591 0.00588 -2.56020 Item Value Threshold Converged? Maximum Force 0.001207 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.200502 0.001800 NO RMS Displacement 0.046054 0.001200 NO Predicted change in Energy=-2.429203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751375 -0.438010 1.409448 2 6 0 0.954642 -1.125081 0.102845 3 6 0 1.796242 1.604352 0.288394 4 6 0 0.893451 1.095755 1.370530 5 1 0 -0.245734 -0.715994 1.809556 6 1 0 1.491505 -0.848184 2.133423 7 1 0 -0.109280 1.560684 1.238933 8 1 0 1.257628 1.454848 2.354660 9 6 0 -0.863989 -0.828448 -1.044696 10 6 0 -1.132694 0.531066 -0.950810 11 1 0 2.014734 2.670719 0.347560 12 1 0 0.740854 -2.187781 0.079984 13 6 0 2.294524 0.847816 -0.688690 14 6 0 2.024319 -0.624190 -0.813978 15 1 0 1.783778 -0.870794 -1.869364 16 1 0 2.969362 -1.177038 -0.594450 17 1 0 2.941341 1.260692 -1.460605 18 8 0 -1.819678 -1.534939 -0.282733 19 8 0 -2.163290 0.762256 -0.047503 20 6 0 -2.652865 -0.546883 0.378471 21 1 0 -0.665671 1.419112 -1.309143 22 1 0 -0.444656 -1.432845 -1.824696 23 1 0 -3.682257 -0.663812 0.015067 24 1 0 -2.504794 -0.631090 1.463505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490166 0.000000 3 C 2.553380 2.862258 0.000000 4 C 1.540822 2.557905 1.498240 0.000000 5 H 1.109769 2.126291 3.444939 2.184701 0.000000 6 H 1.113631 2.118523 3.084141 2.172227 1.772107 7 H 2.182792 3.104184 2.129893 1.113079 2.351062 8 H 2.175460 3.437805 2.140540 1.109092 2.696255 9 C 2.963894 2.170774 3.843497 3.553093 2.922608 10 C 3.171694 2.865306 3.356521 3.132532 3.156180 11 H 3.519642 3.948642 1.090128 2.187295 4.326312 12 H 2.197563 1.084232 3.941769 3.531346 2.476072 13 C 2.904624 2.512794 1.332413 2.502972 3.890970 14 C 2.568789 1.495215 2.496726 3.001525 3.470519 15 H 3.464646 2.154469 3.283660 3.893188 4.204442 16 H 3.079162 2.132608 3.145116 3.651868 4.040872 17 H 3.989830 3.476098 2.118573 3.498055 4.975810 18 O 3.267575 2.830814 4.822469 4.124912 2.743290 19 O 3.472552 3.647759 4.062000 3.386104 3.051378 20 C 3.558597 3.663930 4.942720 4.032220 2.805509 21 H 3.584363 3.330472 2.940655 3.117061 3.802802 22 H 3.588855 2.401701 4.325660 4.288801 3.709613 23 H 4.653212 4.660612 5.935759 5.086301 3.877190 24 H 3.262337 3.750082 4.987685 3.812966 2.286987 6 7 8 9 10 6 H 0.000000 7 H 3.027419 0.000000 8 H 2.325424 1.767622 0.000000 9 C 3.955904 3.390059 4.611976 0.000000 10 C 4.277995 2.627254 4.182481 1.388990 0.000000 11 H 3.980673 2.556982 2.465766 4.740210 4.021216 12 H 2.564100 4.014584 4.325500 2.384997 3.459024 13 C 3.389038 3.162623 3.271945 3.593440 3.451791 14 C 3.003538 3.679723 3.866585 2.904699 3.364531 15 H 4.013507 4.376901 4.850549 2.773544 3.363742 16 H 3.119856 4.509374 4.307448 3.875412 4.457742 17 H 4.412077 4.084579 4.174786 4.360966 4.170132 18 O 4.156125 3.850170 5.036316 1.411757 2.277422 19 O 4.550547 2.551737 4.237069 2.283181 1.389799 20 C 4.510702 3.413512 4.817075 2.303206 2.289079 21 H 4.652451 2.611954 4.138093 2.271737 1.065429 22 H 4.444913 4.296454 5.357570 1.072165 2.256993 23 H 5.593678 4.383195 5.862157 3.015433 2.976731 24 H 4.057872 3.254658 4.393304 3.003708 3.010346 11 12 13 14 15 11 H 0.000000 12 H 5.029850 0.000000 13 C 2.115436 3.495654 0.000000 14 C 3.493664 2.211621 1.501836 0.000000 15 H 4.184544 2.573344 2.146736 1.110186 0.000000 16 H 4.074792 2.538249 2.136427 1.116664 1.767710 17 H 2.473103 4.371214 1.088435 2.193589 2.459729 18 O 5.726041 2.667226 4.771686 3.985975 3.992917 19 O 4.610227 4.141621 4.504503 4.477252 4.643854 20 C 5.669250 3.781398 5.249827 4.827418 4.984123 21 H 3.390539 4.113109 3.078002 3.414135 3.399606 22 H 5.254192 2.367101 3.740994 2.787707 2.298655 23 H 6.609490 4.678741 6.205015 5.766619 5.785453 24 H 5.707312 3.856378 5.463750 5.069501 5.436665 16 17 18 19 20 16 H 0.000000 17 H 2.587187 0.000000 18 O 4.812501 5.645373 0.000000 19 O 5.513994 5.320014 2.334632 0.000000 20 C 5.740479 6.159924 1.451773 1.461158 0.000000 21 H 4.523742 3.613665 3.333417 2.065444 3.265290 22 H 3.637919 4.341967 2.068516 3.306144 3.242694 23 H 6.699175 7.053607 2.077679 2.084429 1.097900 24 H 5.873638 6.464491 2.082228 2.083550 1.098323 21 22 23 24 21 H 0.000000 22 H 2.906596 0.000000 23 H 3.897679 3.802395 0.000000 24 H 3.908105 3.962227 1.866939 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701776 0.253952 1.478829 2 6 0 0.679724 -1.051477 0.760523 3 6 0 2.180608 1.072278 -0.435107 4 6 0 1.219746 1.446411 0.651858 5 1 0 -0.317850 0.471266 1.859255 6 1 0 1.342393 0.139378 2.382520 7 1 0 0.360242 1.983343 0.191530 8 1 0 1.697545 2.182415 1.330158 9 6 0 -1.048421 -1.009084 -0.552480 10 6 0 -0.966549 0.207207 -1.218233 11 1 0 2.659740 1.920151 -0.924926 12 1 0 0.207384 -1.877980 1.279510 13 6 0 2.438812 -0.180481 -0.808269 14 6 0 1.806218 -1.381467 -0.165644 15 1 0 1.473484 -2.092647 -0.950515 16 1 0 2.591211 -1.929436 0.409208 17 1 0 3.139430 -0.407327 -1.609746 18 8 0 -2.121441 -0.955285 0.363376 19 8 0 -1.873435 1.115668 -0.685506 20 6 0 -2.657660 0.392901 0.313284 21 1 0 -0.306528 0.629359 -1.940243 22 1 0 -0.821549 -2.014468 -0.847891 23 1 0 -3.696307 0.338977 -0.038409 24 1 0 -2.495705 0.872454 1.288021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9465165 0.8567007 0.7878983 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 380.6346784173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004111 0.001760 0.000294 Ang= 0.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0337 S= 0.6330 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.399544061279E-01 A.U. after 23 cycles NFock= 22 Conv=0.51D-08 -V/T= 0.9990 = 0.0000 = 0.0000 = 0.5000 = 1.0349 S= 0.6335 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0349, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081751 0.000627250 0.000805049 2 6 0.000950858 0.000659676 -0.001355294 3 6 -0.001261025 0.002644121 0.003741393 4 6 -0.000480899 -0.001235150 -0.000044843 5 1 0.000134975 0.001389943 0.001079103 6 1 -0.000022721 -0.000135307 -0.000241095 7 1 -0.000503632 -0.000715466 -0.000288856 8 1 -0.000027610 -0.000221136 -0.000031667 9 6 0.000612244 -0.000784590 0.000271814 10 6 -0.001180619 0.000796329 0.000572950 11 1 0.000123275 0.000155496 0.000205731 12 1 0.000001791 -0.000097746 0.000100404 13 6 0.000948019 -0.003546856 -0.003578196 14 6 -0.000355337 0.000427540 0.000042566 15 1 0.000082031 -0.000037011 -0.000084271 16 1 -0.000063823 0.000070159 -0.000012564 17 1 0.000260427 -0.000107607 -0.000035712 18 8 0.000264764 0.000242945 -0.000843911 19 8 -0.000211101 -0.001024493 -0.000175277 20 6 0.000747733 0.000818602 0.000550936 21 1 0.000199971 -0.000246061 -0.000213315 22 1 -0.000120143 0.000001513 -0.000013367 23 1 0.000158681 -0.000003107 0.000191698 24 1 -0.000176110 0.000320956 -0.000643280 ------------------------------------------------------------------- Cartesian Forces: Max 0.003741393 RMS 0.000965686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004357893 RMS 0.000401851 Search for a saddle point. Step number 48 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05819 -0.00001 0.00090 0.00270 0.00490 Eigenvalues --- 0.00614 0.00758 0.01039 0.01117 0.01204 Eigenvalues --- 0.01381 0.01620 0.01828 0.01842 0.02025 Eigenvalues --- 0.02388 0.02595 0.02927 0.02960 0.02996 Eigenvalues --- 0.03253 0.03285 0.03299 0.03706 0.03816 Eigenvalues --- 0.04014 0.04232 0.04619 0.04664 0.04928 Eigenvalues --- 0.05241 0.05739 0.06004 0.06334 0.06973 Eigenvalues --- 0.07506 0.08019 0.09805 0.10134 0.10654 Eigenvalues --- 0.12753 0.14548 0.19555 0.20381 0.22294 Eigenvalues --- 0.23318 0.23711 0.23984 0.25066 0.25229 Eigenvalues --- 0.25588 0.26123 0.26193 0.26477 0.26527 Eigenvalues --- 0.27470 0.28451 0.29042 0.30437 0.31771 Eigenvalues --- 0.33335 0.33525 0.35587 0.39901 0.45885 Eigenvalues --- 0.58234 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.82316 -0.16118 -0.13278 0.11749 -0.11057 D77 D6 R14 D70 A27 1 -0.11018 0.09499 -0.09262 0.09077 0.08853 RFO step: Lambda0=1.994752145D-06 Lambda=-3.08667860D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.02934278 RMS(Int)= 0.00346427 Iteration 2 RMS(Cart)= 0.00305180 RMS(Int)= 0.00030382 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00030378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81601 0.00139 0.00000 0.00211 0.00219 2.81819 R2 2.91173 -0.00115 0.00000 -0.00571 -0.00618 2.90555 R3 2.09716 0.00012 0.00000 0.00167 0.00175 2.09891 R4 2.10446 -0.00012 0.00000 -0.00085 -0.00085 2.10360 R5 4.10217 -0.00012 0.00000 0.00484 0.00463 4.10680 R6 2.04890 0.00009 0.00000 0.00080 0.00080 2.04970 R7 2.82555 -0.00037 0.00000 -0.00327 -0.00327 2.82228 R8 2.83126 -0.00008 0.00000 0.00067 0.00063 2.83189 R9 6.34291 0.00012 0.00000 0.04534 0.04537 6.38828 R10 2.06004 0.00019 0.00000 -0.00049 -0.00049 2.05955 R11 2.51790 0.00436 0.00000 0.00869 0.00881 2.52671 R12 2.10341 -0.00006 0.00000 -0.00189 -0.00229 2.10113 R13 2.09588 -0.00011 0.00000 -0.00079 -0.00079 2.09509 R14 4.32178 0.00024 0.00000 -0.13501 -0.13447 4.18731 R15 6.15041 -0.00088 0.00000 -0.25036 -0.25032 5.90010 R16 2.62481 0.00040 0.00000 0.00103 0.00093 2.62574 R17 2.66783 -0.00051 0.00000 -0.00118 -0.00128 2.66656 R18 2.02610 -0.00004 0.00000 -0.00046 -0.00046 2.02564 R19 2.62634 -0.00037 0.00000 -0.00136 -0.00132 2.62502 R20 2.01337 -0.00005 0.00000 -0.00038 -0.00038 2.01299 R21 2.83806 -0.00121 0.00000 -0.00362 -0.00348 2.83458 R22 2.05684 0.00014 0.00000 -0.00005 -0.00005 2.05679 R23 2.09795 0.00007 0.00000 0.00109 0.00109 2.09903 R24 2.11019 -0.00009 0.00000 0.00034 0.00034 2.11053 R25 2.74345 0.00035 0.00000 0.00168 0.00139 2.74484 R26 2.76119 -0.00086 0.00000 -0.00281 -0.00265 2.75854 R27 2.07473 -0.00021 0.00000 -0.00060 -0.00060 2.07413 R28 2.07553 -0.00042 0.00000 -0.00171 -0.00167 2.07386 A1 2.00891 0.00004 0.00000 -0.00218 -0.00211 2.00680 A2 1.89989 0.00020 0.00000 0.00023 0.00015 1.90004 A3 1.88551 -0.00009 0.00000 -0.00294 -0.00301 1.88250 A4 1.91909 -0.00019 0.00000 -0.00648 -0.00687 1.91222 A5 1.89840 0.00005 0.00000 0.00546 0.00545 1.90385 A6 1.84471 0.00000 0.00000 0.00682 0.00732 1.85203 A7 1.86109 -0.00025 0.00000 -0.00699 -0.00709 1.85399 A8 2.03030 -0.00016 0.00000 -0.00284 -0.00270 2.02760 A9 2.07233 0.00054 0.00000 0.00370 0.00351 2.07584 A10 1.52838 0.00005 0.00000 0.00180 0.00173 1.53011 A11 1.80229 0.00000 0.00000 0.00567 0.00581 1.80809 A12 2.04483 -0.00033 0.00000 -0.00149 -0.00140 2.04343 A13 1.19427 -0.00001 0.00000 -0.01089 -0.01095 1.18331 A14 1.99724 0.00011 0.00000 0.00247 0.00257 1.99981 A15 2.16790 -0.00033 0.00000 -0.00267 -0.00284 2.16506 A16 2.10334 0.00007 0.00000 0.02050 0.02061 2.12395 A17 1.44450 -0.00025 0.00000 -0.00733 -0.00740 1.43710 A18 2.11796 0.00023 0.00000 0.00020 0.00028 2.11823 A19 1.99513 0.00017 0.00000 -0.00209 -0.00227 1.99286 A20 1.91315 0.00015 0.00000 -0.00814 -0.00865 1.90450 A21 1.90726 -0.00023 0.00000 0.00241 0.00272 1.90998 A22 1.89193 -0.00021 0.00000 0.00454 0.00529 1.89722 A23 1.91041 0.00000 0.00000 0.00373 0.00368 1.91409 A24 1.83949 0.00014 0.00000 -0.00033 -0.00068 1.83881 A25 2.53863 -0.00016 0.00000 -0.00405 -0.00611 2.53252 A26 1.95370 0.00009 0.00000 0.01691 0.01599 1.96968 A27 1.83391 0.00009 0.00000 0.00130 0.00082 1.83473 A28 1.78589 0.00021 0.00000 -0.00194 -0.00198 1.78391 A29 1.55068 -0.00013 0.00000 0.00197 0.00233 1.55301 A30 1.89903 -0.00032 0.00000 -0.00086 -0.00065 1.89838 A31 2.31392 0.00022 0.00000 0.00029 0.00029 2.31421 A32 1.95553 0.00004 0.00000 -0.00038 -0.00053 1.95500 A33 1.74073 -0.00012 0.00000 0.00176 0.00147 1.74220 A34 1.93256 -0.00005 0.00000 -0.03901 -0.03906 1.89350 A35 1.01825 0.00013 0.00000 0.02285 0.02333 1.04158 A36 1.92858 0.00004 0.00000 0.00015 -0.00006 1.92852 A37 2.35787 -0.00016 0.00000 -0.00686 -0.00730 2.35057 A38 1.98777 0.00012 0.00000 0.00623 0.00685 1.99462 A39 2.15365 -0.00041 0.00000 0.00019 0.00008 2.15373 A40 2.12577 0.00034 0.00000 -0.00113 -0.00109 2.12468 A41 2.00375 0.00007 0.00000 0.00090 0.00094 2.00469 A42 1.98876 0.00007 0.00000 0.00312 0.00287 1.99163 A43 1.93209 0.00008 0.00000 -0.00032 -0.00030 1.93179 A44 1.89552 -0.00007 0.00000 -0.00027 -0.00015 1.89538 A45 1.91347 0.00001 0.00000 -0.00009 -0.00003 1.91344 A46 1.89293 -0.00010 0.00000 -0.00102 -0.00092 1.89201 A47 1.83411 -0.00002 0.00000 -0.00185 -0.00188 1.83223 A48 1.86893 0.00015 0.00000 -0.00037 -0.00053 1.86840 A49 1.86388 0.00021 0.00000 0.00092 0.00086 1.86474 A50 1.85950 -0.00010 0.00000 -0.00007 -0.00006 1.85944 A51 1.89111 -0.00003 0.00000 -0.00043 -0.00030 1.89080 A52 1.89693 0.00033 0.00000 -0.00029 -0.00056 1.89637 A53 1.88923 -0.00004 0.00000 0.00051 0.00047 1.88970 A54 1.88759 0.00010 0.00000 0.00160 0.00168 1.88927 A55 2.03223 -0.00025 0.00000 -0.00124 -0.00115 2.03108 A56 0.80710 -0.00011 0.00000 0.03647 0.03706 0.84416 A57 1.86032 -0.00005 0.00000 0.02015 0.01955 1.87987 A58 1.55023 0.00000 0.00000 0.02044 0.02006 1.57029 D1 -1.34583 -0.00008 0.00000 -0.00325 -0.00326 -1.34909 D2 -3.01523 0.00004 0.00000 -0.00069 -0.00063 -3.01586 D3 0.67708 0.00005 0.00000 0.00099 0.00095 0.67803 D4 0.81725 -0.00015 0.00000 -0.01323 -0.01372 0.80353 D5 -0.85215 -0.00003 0.00000 -0.01066 -0.01109 -0.86324 D6 2.84016 -0.00002 0.00000 -0.00898 -0.00951 2.83065 D7 2.81244 -0.00010 0.00000 -0.00664 -0.00662 2.80582 D8 1.14304 0.00003 0.00000 -0.00407 -0.00399 1.13905 D9 -1.44783 0.00004 0.00000 -0.00239 -0.00241 -1.45024 D10 -0.47564 0.00000 0.00000 -0.03004 -0.02992 -0.50556 D11 1.65223 -0.00005 0.00000 -0.03173 -0.03111 1.62112 D12 -2.62316 0.00007 0.00000 -0.03528 -0.03520 -2.65836 D13 -2.62856 -0.00013 0.00000 -0.02354 -0.02312 -2.65168 D14 -0.50068 -0.00018 0.00000 -0.02523 -0.02431 -0.52500 D15 1.50711 -0.00006 0.00000 -0.02878 -0.02840 1.47872 D16 1.64229 -0.00006 0.00000 -0.03122 -0.03116 1.61113 D17 -2.51302 -0.00011 0.00000 -0.03291 -0.03235 -2.54538 D18 -0.50523 0.00001 0.00000 -0.03646 -0.03643 -0.54166 D19 -1.09248 0.00026 0.00000 -0.08213 -0.08169 -1.17417 D20 1.12298 0.00032 0.00000 -0.08928 -0.08903 1.03395 D21 -3.11411 0.00028 0.00000 -0.08235 -0.08205 3.08702 D22 0.84888 -0.00007 0.00000 0.04111 0.04095 0.88983 D23 -1.13407 0.00016 0.00000 0.04235 0.04214 -1.09194 D24 -3.09450 0.00013 0.00000 0.04242 0.04228 -3.05222 D25 2.88712 -0.00025 0.00000 0.03798 0.03793 2.92505 D26 0.90417 -0.00001 0.00000 0.03922 0.03912 0.94329 D27 -1.05625 -0.00004 0.00000 0.03929 0.03926 -1.01699 D28 -1.34794 -0.00058 0.00000 0.03730 0.03736 -1.31058 D29 2.95229 -0.00034 0.00000 0.03854 0.03855 2.99084 D30 0.99187 -0.00037 0.00000 0.03861 0.03869 1.03056 D31 -0.51944 0.00014 0.00000 0.02775 0.02776 -0.49169 D32 -2.68566 0.00000 0.00000 0.02575 0.02585 -2.65981 D33 1.59239 0.00002 0.00000 0.02830 0.02836 1.62076 D34 1.53456 0.00013 0.00000 0.02515 0.02504 1.55959 D35 -0.63166 -0.00001 0.00000 0.02315 0.02314 -0.60853 D36 -2.63679 0.00000 0.00000 0.02570 0.02564 -2.61115 D37 -3.10580 0.00010 0.00000 0.02984 0.02974 -3.07607 D38 1.01116 -0.00004 0.00000 0.02784 0.02783 1.03900 D39 -0.99396 -0.00003 0.00000 0.03039 0.03034 -0.96362 D40 1.28607 0.00016 0.00000 0.01530 0.01497 1.30105 D41 -0.85338 0.00002 0.00000 0.02385 0.02375 -0.82963 D42 -2.85130 -0.00003 0.00000 0.01982 0.01973 -2.83157 D43 -2.99283 0.00021 0.00000 0.03427 0.03409 -2.95874 D44 1.15090 0.00007 0.00000 0.04281 0.04287 1.19377 D45 -0.84701 0.00002 0.00000 0.03879 0.03884 -0.80817 D46 0.16268 0.00028 0.00000 0.03403 0.03383 0.19651 D47 -1.97678 0.00013 0.00000 0.04258 0.04261 -1.93417 D48 2.30849 0.00008 0.00000 0.03856 0.03858 2.34707 D49 -1.45633 0.00009 0.00000 0.02857 0.02849 -1.42784 D50 0.57547 0.00006 0.00000 0.01483 0.01484 0.59031 D51 2.42526 0.00026 0.00000 0.04802 0.04765 2.47291 D52 2.96886 -0.00001 0.00000 0.03595 0.03603 3.00489 D53 -1.28253 -0.00004 0.00000 0.02220 0.02238 -1.26015 D54 0.56726 0.00016 0.00000 0.05540 0.05519 0.62245 D55 0.83484 -0.00014 0.00000 0.03568 0.03570 0.87054 D56 2.86664 -0.00017 0.00000 0.02194 0.02205 2.88869 D57 -1.56675 0.00003 0.00000 0.05513 0.05486 -1.51189 D58 -0.01543 -0.00012 0.00000 -0.00412 -0.00406 -0.01949 D59 3.13279 0.00000 0.00000 0.00454 0.00457 3.13736 D60 -1.02227 -0.00007 0.00000 0.01543 0.01559 -1.00668 D61 2.12595 0.00005 0.00000 0.02409 0.02422 2.15017 D62 3.14100 -0.00004 0.00000 -0.00438 -0.00435 3.13664 D63 0.00603 0.00007 0.00000 0.00428 0.00428 0.01031 D64 0.13861 0.00007 0.00000 0.05294 0.05339 0.19200 D65 2.32712 0.00023 0.00000 0.04800 0.04838 2.37551 D66 -1.91206 0.00019 0.00000 0.05433 0.05485 -1.85722 D67 -0.80047 -0.00019 0.00000 0.08404 0.08421 -0.71626 D68 0.44992 -0.00021 0.00000 0.11586 0.11610 0.56601 D69 0.12360 0.00012 0.00000 -0.05427 -0.05469 0.06892 D70 -1.87519 0.00014 0.00000 -0.04520 -0.04631 -1.92151 D71 0.23046 -0.00021 0.00000 -0.03689 -0.03683 0.19363 D72 -1.80434 -0.00011 0.00000 0.00636 0.00658 -1.79776 D73 1.17982 -0.00007 0.00000 0.00292 0.00298 1.18280 D74 2.13252 -0.00006 0.00000 -0.03884 -0.03896 2.09357 D75 0.09772 0.00004 0.00000 0.00441 0.00445 0.10217 D76 3.08188 0.00008 0.00000 0.00097 0.00085 3.08274 D77 -1.56133 -0.00022 0.00000 -0.04118 -0.04116 -1.60249 D78 2.68705 -0.00011 0.00000 0.00208 0.00225 2.68930 D79 -0.61197 -0.00008 0.00000 -0.00137 -0.00135 -0.61332 D80 1.86450 -0.00004 0.00000 -0.01462 -0.01509 1.84941 D81 -0.06989 -0.00012 0.00000 -0.01489 -0.01489 -0.08478 D82 -2.78159 -0.00009 0.00000 -0.01335 -0.01347 -2.79506 D83 -1.99555 0.00019 0.00000 0.02640 0.02636 -1.96919 D84 -0.08364 0.00004 0.00000 0.00786 0.00782 -0.07582 D85 -3.10389 0.00004 0.00000 0.01168 0.01188 -3.09201 D86 0.18222 -0.00008 0.00000 -0.02745 -0.02734 0.15487 D87 2.35843 0.00010 0.00000 -0.02563 -0.02563 2.33280 D88 -1.93107 0.00003 0.00000 -0.02842 -0.02838 -1.95944 D89 -2.96558 -0.00018 0.00000 -0.03556 -0.03544 -3.00102 D90 -0.78936 -0.00001 0.00000 -0.03374 -0.03373 -0.82310 D91 1.20433 -0.00007 0.00000 -0.03653 -0.03648 1.16785 D92 0.01889 0.00017 0.00000 0.01934 0.01930 0.03819 D93 2.04821 0.00005 0.00000 0.01968 0.01966 2.06787 D94 -2.01141 -0.00006 0.00000 0.01765 0.01765 -1.99377 D95 0.03830 -0.00012 0.00000 -0.01668 -0.01662 0.02168 D96 -1.99227 -0.00001 0.00000 -0.01640 -0.01647 -2.00874 D97 2.07484 0.00026 0.00000 -0.01626 -0.01647 2.05837 D98 0.82697 0.00002 0.00000 -0.03558 -0.03610 0.79087 D99 1.58249 -0.00009 0.00000 0.00686 0.00718 1.58967 D100 -1.18519 -0.00009 0.00000 -0.03620 -0.03663 -1.22181 D101 -0.42966 -0.00020 0.00000 0.00625 0.00665 -0.42301 D102 2.96746 0.00005 0.00000 -0.03727 -0.03777 2.92969 D103 -2.56020 -0.00005 0.00000 0.00517 0.00550 -2.55470 Item Value Threshold Converged? Maximum Force 0.004358 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.136706 0.001800 NO RMS Displacement 0.030972 0.001200 NO Predicted change in Energy=-1.728972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744406 -0.448398 1.400921 2 6 0 0.960734 -1.126487 0.090409 3 6 0 1.792625 1.604213 0.312093 4 6 0 0.863396 1.084158 1.366512 5 1 0 -0.254407 -0.735153 1.793082 6 1 0 1.488053 -0.855047 2.122581 7 1 0 -0.144409 1.524085 1.202055 8 1 0 1.185287 1.451587 2.361769 9 6 0 -0.870835 -0.849816 -1.046129 10 6 0 -1.131496 0.513728 -0.987268 11 1 0 2.022068 2.666508 0.393913 12 1 0 0.763081 -2.192679 0.065025 13 6 0 2.302744 0.855778 -0.671471 14 6 0 2.022681 -0.609935 -0.823886 15 1 0 1.771891 -0.833850 -1.882543 16 1 0 2.967345 -1.171870 -0.625948 17 1 0 2.972195 1.274056 -1.420811 18 8 0 -1.819982 -1.528191 -0.252355 19 8 0 -2.144579 0.776270 -0.073849 20 6 0 -2.625821 -0.515335 0.406831 21 1 0 -0.659683 1.384121 -1.380363 22 1 0 -0.466519 -1.478645 -1.814324 23 1 0 -3.667105 -0.637193 0.081925 24 1 0 -2.442823 -0.569693 1.487541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491323 0.000000 3 C 2.549023 2.863199 0.000000 4 C 1.537552 2.554381 1.498573 0.000000 5 H 1.110697 2.128099 3.443298 2.177461 0.000000 6 H 1.113179 2.116948 3.068972 2.173097 1.777389 7 H 2.172608 3.079388 2.133202 1.111869 2.337856 8 H 2.174292 3.443250 2.143205 1.108673 2.679171 9 C 2.959425 2.173225 3.867950 3.545229 2.907620 10 C 3.185615 2.868644 3.380530 3.137717 3.171646 11 H 3.514131 3.950362 1.089867 2.189132 4.325657 12 H 2.197154 1.084655 3.941750 3.527263 2.479082 13 C 2.902430 2.512136 1.337077 2.505445 3.891543 14 C 2.570962 1.493484 2.499165 3.001954 3.471215 15 H 3.461998 2.153172 3.280397 3.880782 4.198314 16 H 3.094038 2.131131 3.156980 3.672350 4.052421 17 H 3.986484 3.477408 2.122108 3.500322 4.977649 18 O 3.236566 2.830412 4.814716 4.079904 2.695134 19 O 3.467130 3.645604 4.041783 3.349231 3.056564 20 C 3.514417 3.651987 4.901441 3.956514 2.755652 21 H 3.614572 3.330476 2.987752 3.155165 3.837489 22 H 3.586858 2.406049 4.373716 4.295852 3.689330 23 H 4.608343 4.653641 5.906397 5.013846 3.818922 24 H 3.190712 3.721047 4.903729 3.698777 2.215828 6 7 8 9 10 6 H 0.000000 7 H 3.028625 0.000000 8 H 2.338683 1.765866 0.000000 9 C 3.950329 3.349244 4.597593 0.000000 10 C 4.290308 2.605437 4.178889 1.389482 0.000000 11 H 3.959143 2.579117 2.459409 4.775682 4.060430 12 H 2.558981 3.991329 4.328275 2.389063 3.467186 13 C 3.375999 3.153616 3.286981 3.622295 3.465651 14 C 3.004592 3.654416 3.885807 2.911936 3.352335 15 H 4.015225 4.329758 4.856079 2.771974 3.323723 16 H 3.137371 4.504751 4.357145 3.874519 4.446605 17 H 4.392195 4.081073 4.187179 4.406823 4.195991 18 O 4.127534 3.773492 4.974371 1.411082 2.276740 19 O 4.547693 2.487536 4.180465 2.282960 1.389100 20 C 4.470253 3.308931 4.713291 2.302814 2.288120 21 H 4.679450 2.637040 4.172771 2.268649 1.065230 22 H 4.439420 4.268335 5.362320 1.071924 2.257380 23 H 5.548639 4.281963 5.753816 3.022721 2.982801 24 H 3.992053 3.122197 4.244175 2.994846 3.003008 11 12 13 14 15 11 H 0.000000 12 H 5.030399 0.000000 13 C 2.119567 3.493720 0.000000 14 C 3.495442 2.209487 1.499993 0.000000 15 H 4.182983 2.580142 2.145540 1.110760 0.000000 16 H 4.082501 2.525525 2.134274 1.116844 1.767031 17 H 2.476871 4.371057 1.088407 2.192559 2.469249 18 O 5.724903 2.685979 4.780778 3.991980 4.005143 19 O 4.599211 4.157935 4.488001 4.455354 4.604627 20 C 5.632687 3.796705 5.228140 4.809594 4.968154 21 H 3.461844 4.111800 3.091545 3.388363 3.329283 22 H 5.315230 2.356631 3.797955 2.816335 2.330427 23 H 6.586233 4.695356 6.199651 5.761502 5.786232 24 H 5.621767 3.864641 5.404971 5.028423 5.402874 16 17 18 19 20 16 H 0.000000 17 H 2.571844 0.000000 18 O 4.815084 5.672992 0.000000 19 O 5.498348 5.314458 2.334046 0.000000 20 C 5.725486 6.154671 1.452509 1.459758 0.000000 21 H 4.500841 3.633770 3.331705 2.069148 3.266144 22 H 3.646611 4.422326 2.067381 3.306022 3.244084 23 H 6.693497 7.070459 2.077856 2.083322 1.097582 24 H 5.839467 6.417190 2.081799 2.082908 1.097441 21 22 23 24 21 H 0.000000 22 H 2.901906 0.000000 23 H 3.907503 3.814126 0.000000 24 H 3.901519 3.954021 1.865257 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688597 0.253680 1.475796 2 6 0 0.685703 -1.054428 0.759632 3 6 0 2.173782 1.088309 -0.420289 4 6 0 1.181436 1.448684 0.643243 5 1 0 -0.336100 0.459609 1.851611 6 1 0 1.332874 0.147859 2.377392 7 1 0 0.308620 1.943119 0.163682 8 1 0 1.617969 2.212947 1.317407 9 6 0 -1.058389 -1.033141 -0.536747 10 6 0 -0.971779 0.161315 -1.241328 11 1 0 2.661323 1.940737 -0.893024 12 1 0 0.229913 -1.886593 1.285208 13 6 0 2.449174 -0.165824 -0.793231 14 6 0 1.810493 -1.371638 -0.170271 15 1 0 1.476117 -2.070151 -0.966550 16 1 0 2.593154 -1.932429 0.395676 17 1 0 3.175228 -0.384566 -1.574018 18 8 0 -2.118061 -0.937711 0.390151 19 8 0 -1.856717 1.097653 -0.721948 20 6 0 -2.625549 0.421369 0.318451 21 1 0 -0.313193 0.546259 -1.984832 22 1 0 -0.848533 -2.049829 -0.803815 23 1 0 -3.675119 0.381651 -0.000156 24 1 0 -2.424845 0.921893 1.274259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9418445 0.8616564 0.7932642 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 380.9807053581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004447 0.000916 -0.001255 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0349 S= 0.6335 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.400789849887E-01 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0362 S= 0.6341 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0362, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266535 -0.001188406 0.000019327 2 6 0.000090289 0.000056740 -0.000180526 3 6 0.000550582 -0.000616048 -0.000260731 4 6 0.000420388 -0.000166806 -0.000346524 5 1 0.000733926 0.000590363 0.001274159 6 1 -0.000176706 -0.000017364 0.000131768 7 1 -0.000886233 0.000591647 -0.000709078 8 1 0.000261621 -0.000136773 -0.000005756 9 6 0.000160920 -0.000565738 0.000107799 10 6 -0.000071215 -0.000038027 0.000043316 11 1 0.000038254 -0.000089359 0.000054292 12 1 -0.000113166 0.000065305 0.000008607 13 6 -0.000762616 0.000821345 0.001181212 14 6 0.000029849 -0.000023055 -0.000682912 15 1 0.000024776 0.000053492 -0.000001634 16 1 0.000015304 -0.000027030 -0.000004279 17 1 -0.000079713 0.000023015 0.000003529 18 8 0.000047927 0.000117481 -0.000424620 19 8 -0.000121113 0.000099085 -0.000094548 20 6 0.000319757 -0.000061859 -0.000076204 21 1 -0.000215794 0.000175721 0.000042649 22 1 0.000029898 0.000009473 -0.000034922 23 1 0.000043076 -0.000044781 0.000023636 24 1 -0.000073474 0.000371581 -0.000068559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274159 RMS 0.000390687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001276231 RMS 0.000193929 Search for a saddle point. Step number 49 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05817 -0.00003 0.00085 0.00288 0.00486 Eigenvalues --- 0.00611 0.00763 0.01043 0.01111 0.01210 Eigenvalues --- 0.01379 0.01618 0.01824 0.01831 0.02027 Eigenvalues --- 0.02385 0.02594 0.02935 0.02962 0.02998 Eigenvalues --- 0.03255 0.03285 0.03292 0.03707 0.03814 Eigenvalues --- 0.04015 0.04234 0.04618 0.04664 0.04935 Eigenvalues --- 0.05234 0.05737 0.06010 0.06334 0.06974 Eigenvalues --- 0.07509 0.08019 0.09788 0.10122 0.10661 Eigenvalues --- 0.12749 0.14549 0.19556 0.20392 0.22297 Eigenvalues --- 0.23339 0.23690 0.24014 0.25069 0.25231 Eigenvalues --- 0.25587 0.26125 0.26198 0.26471 0.26530 Eigenvalues --- 0.27468 0.28457 0.29065 0.30441 0.31768 Eigenvalues --- 0.33337 0.33458 0.35520 0.39881 0.45881 Eigenvalues --- 0.58255 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 0.82349 0.16181 0.13237 -0.11756 0.11067 D79 D6 R14 D70 A27 1 0.11043 -0.09458 0.09164 -0.09126 -0.08826 RFO step: Lambda0=1.293905745D-07 Lambda=-1.94844207D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.04235856 RMS(Int)= 0.00369605 Iteration 2 RMS(Cart)= 0.00326440 RMS(Int)= 0.00062173 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00062170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81819 0.00048 0.00000 -0.00074 -0.00109 2.81711 R2 2.90555 0.00035 0.00000 0.00319 0.00276 2.90832 R3 2.09891 -0.00026 0.00000 -0.00081 -0.00038 2.09853 R4 2.10360 -0.00003 0.00000 -0.00071 -0.00071 2.10290 R5 4.10680 -0.00009 0.00000 0.00085 0.00057 4.10737 R6 2.04970 -0.00004 0.00000 -0.00014 -0.00014 2.04956 R7 2.82228 0.00029 0.00000 0.00208 0.00200 2.82427 R8 2.83189 -0.00055 0.00000 -0.00284 -0.00301 2.82889 R9 6.38828 -0.00001 0.00000 0.08097 0.08110 6.46938 R10 2.05955 -0.00007 0.00000 -0.00002 -0.00002 2.05953 R11 2.52671 -0.00128 0.00000 -0.00550 -0.00512 2.52159 R12 2.10113 0.00093 0.00000 0.00514 0.00417 2.10530 R13 2.09509 0.00003 0.00000 0.00001 0.00001 2.09510 R14 4.18731 0.00034 0.00000 -0.08820 -0.08709 4.10022 R15 5.90010 -0.00023 0.00000 -0.25019 -0.25085 5.64924 R16 2.62574 0.00021 0.00000 0.00098 0.00067 2.62641 R17 2.66656 -0.00021 0.00000 -0.00039 -0.00037 2.66618 R18 2.02564 0.00003 0.00000 0.00020 0.00020 2.02584 R19 2.62502 -0.00022 0.00000 0.00052 0.00071 2.62572 R20 2.01299 0.00003 0.00000 0.00033 0.00033 2.01332 R21 2.83458 0.00023 0.00000 0.00144 0.00178 2.83635 R22 2.05679 -0.00004 0.00000 0.00062 0.00062 2.05741 R23 2.09903 -0.00001 0.00000 0.00017 0.00017 2.09920 R24 2.11053 0.00003 0.00000 -0.00026 -0.00026 2.11027 R25 2.74484 0.00023 0.00000 0.00048 0.00038 2.74523 R26 2.75854 -0.00017 0.00000 0.00069 0.00122 2.75976 R27 2.07413 -0.00004 0.00000 -0.00015 -0.00015 2.07398 R28 2.07386 0.00026 0.00000 0.00190 0.00225 2.07611 A1 2.00680 -0.00050 0.00000 -0.00409 -0.00413 2.00267 A2 1.90004 0.00033 0.00000 0.00257 0.00095 1.90099 A3 1.88250 0.00030 0.00000 0.00570 0.00602 1.88852 A4 1.91222 0.00008 0.00000 -0.00249 -0.00166 1.91056 A5 1.90385 0.00005 0.00000 0.00070 0.00036 1.90421 A6 1.85203 -0.00024 0.00000 -0.00217 -0.00125 1.85078 A7 1.85399 0.00015 0.00000 -0.00616 -0.00715 1.84685 A8 2.02760 -0.00007 0.00000 -0.00189 -0.00175 2.02585 A9 2.07584 0.00000 0.00000 0.00765 0.00744 2.08328 A10 1.53011 -0.00006 0.00000 -0.00016 -0.00008 1.53003 A11 1.80809 -0.00018 0.00000 0.00022 0.00097 1.80906 A12 2.04343 0.00012 0.00000 -0.00308 -0.00290 2.04053 A13 1.18331 0.00006 0.00000 -0.01060 -0.01122 1.17210 A14 1.99981 -0.00005 0.00000 0.00039 0.00061 2.00041 A15 2.16506 0.00005 0.00000 -0.00253 -0.00306 2.16200 A16 2.12395 -0.00002 0.00000 0.03433 0.03467 2.15862 A17 1.43710 -0.00006 0.00000 -0.02373 -0.02353 1.41357 A18 2.11823 -0.00001 0.00000 0.00205 0.00234 2.12057 A19 1.99286 0.00032 0.00000 -0.00068 -0.00094 1.99192 A20 1.90450 0.00018 0.00000 0.00582 0.00552 1.91001 A21 1.90998 -0.00023 0.00000 -0.00286 -0.00252 1.90746 A22 1.89722 -0.00035 0.00000 -0.00634 -0.00581 1.89141 A23 1.91409 -0.00017 0.00000 0.00107 0.00128 1.91537 A24 1.83881 0.00024 0.00000 0.00334 0.00280 1.84160 A25 2.53252 -0.00044 0.00000 -0.02542 -0.02933 2.50319 A26 1.96968 -0.00037 0.00000 0.00818 0.00634 1.97602 A27 1.83473 0.00005 0.00000 -0.00619 -0.00733 1.82741 A28 1.78391 -0.00005 0.00000 0.00429 0.00418 1.78808 A29 1.55301 0.00003 0.00000 0.00371 0.00462 1.55763 A30 1.89838 -0.00006 0.00000 0.00048 0.00089 1.89927 A31 2.31421 -0.00005 0.00000 -0.00067 -0.00075 2.31346 A32 1.95500 0.00009 0.00000 -0.00029 -0.00046 1.95454 A33 1.74220 -0.00010 0.00000 0.00791 0.00689 1.74910 A34 1.89350 -0.00002 0.00000 -0.05539 -0.05528 1.83822 A35 1.04158 0.00012 0.00000 0.02777 0.02840 1.06998 A36 1.92852 0.00010 0.00000 -0.00022 -0.00038 1.92814 A37 2.35057 0.00007 0.00000 0.00288 0.00201 2.35258 A38 1.99462 -0.00016 0.00000 -0.00384 -0.00291 1.99171 A39 2.15373 0.00036 0.00000 0.00342 0.00319 2.15692 A40 2.12468 -0.00021 0.00000 -0.00058 -0.00047 2.12421 A41 2.00469 -0.00015 0.00000 -0.00282 -0.00271 2.00198 A42 1.99163 -0.00025 0.00000 0.00381 0.00302 1.99465 A43 1.93179 0.00014 0.00000 -0.00118 -0.00100 1.93079 A44 1.89538 0.00003 0.00000 -0.00031 -0.00005 1.89533 A45 1.91344 0.00008 0.00000 -0.00352 -0.00337 1.91007 A46 1.89201 0.00005 0.00000 0.00068 0.00103 1.89304 A47 1.83223 -0.00003 0.00000 0.00034 0.00023 1.83246 A48 1.86840 -0.00006 0.00000 -0.00037 -0.00058 1.86782 A49 1.86474 -0.00004 0.00000 -0.00026 -0.00037 1.86437 A50 1.85944 0.00006 0.00000 0.00039 0.00044 1.85988 A51 1.89080 -0.00008 0.00000 -0.00030 -0.00006 1.89075 A52 1.89637 0.00026 0.00000 -0.00028 -0.00088 1.89549 A53 1.88970 -0.00004 0.00000 0.00057 0.00059 1.89029 A54 1.88927 -0.00014 0.00000 -0.00272 -0.00282 1.88645 A55 2.03108 -0.00004 0.00000 0.00223 0.00259 2.03367 A56 0.84416 0.00033 0.00000 0.05004 0.05113 0.89529 A57 1.87987 0.00014 0.00000 0.00770 0.00507 1.88494 A58 1.57029 -0.00006 0.00000 0.02716 0.02691 1.59720 D1 -1.34909 -0.00002 0.00000 -0.01911 -0.01948 -1.36856 D2 -3.01586 -0.00001 0.00000 -0.01507 -0.01509 -3.03095 D3 0.67803 -0.00014 0.00000 -0.01894 -0.01926 0.65877 D4 0.80353 -0.00002 0.00000 -0.02330 -0.02386 0.77967 D5 -0.86324 0.00000 0.00000 -0.01926 -0.01947 -0.88271 D6 2.83065 -0.00013 0.00000 -0.02313 -0.02365 2.80701 D7 2.80582 0.00003 0.00000 -0.02154 -0.02167 2.78415 D8 1.13905 0.00005 0.00000 -0.01750 -0.01728 1.12177 D9 -1.45024 -0.00008 0.00000 -0.02137 -0.02145 -1.47169 D10 -0.50556 -0.00008 0.00000 -0.03355 -0.03332 -0.53888 D11 1.62112 -0.00017 0.00000 -0.03789 -0.03739 1.58373 D12 -2.65836 0.00009 0.00000 -0.03227 -0.03240 -2.69075 D13 -2.65168 -0.00022 0.00000 -0.03202 -0.03029 -2.68197 D14 -0.52500 -0.00031 0.00000 -0.03636 -0.03436 -0.55936 D15 1.47872 -0.00005 0.00000 -0.03074 -0.02937 1.44935 D16 1.61113 -0.00001 0.00000 -0.02844 -0.02807 1.58305 D17 -2.54538 -0.00010 0.00000 -0.03277 -0.03214 -2.57752 D18 -0.54166 0.00016 0.00000 -0.02715 -0.02715 -0.56882 D19 -1.17417 0.00050 0.00000 -0.11902 -0.11792 -1.29209 D20 1.03395 0.00015 0.00000 -0.12412 -0.12362 0.91032 D21 3.08702 0.00012 0.00000 -0.12577 -0.12474 2.96228 D22 0.88983 0.00007 0.00000 0.07289 0.07282 0.96265 D23 -1.09194 0.00014 0.00000 0.07289 0.07283 -1.01910 D24 -3.05222 0.00004 0.00000 0.07205 0.07194 -2.98028 D25 2.92505 -0.00001 0.00000 0.07025 0.07027 2.99532 D26 0.94329 0.00007 0.00000 0.07025 0.07028 1.01357 D27 -1.01699 -0.00003 0.00000 0.06940 0.06938 -0.94760 D28 -1.31058 0.00008 0.00000 0.06705 0.06733 -1.24325 D29 2.99084 0.00016 0.00000 0.06705 0.06735 3.05819 D30 1.03056 0.00006 0.00000 0.06620 0.06645 1.09701 D31 -0.49169 0.00008 0.00000 0.05612 0.05626 -0.43543 D32 -2.65981 0.00006 0.00000 0.05886 0.05926 -2.60055 D33 1.62076 0.00000 0.00000 0.05928 0.05955 1.68031 D34 1.55959 0.00014 0.00000 0.05274 0.05206 1.61165 D35 -0.60853 0.00011 0.00000 0.05548 0.05506 -0.55347 D36 -2.61115 0.00006 0.00000 0.05590 0.05535 -2.55580 D37 -3.07607 0.00001 0.00000 0.05180 0.05166 -3.02440 D38 1.03900 -0.00002 0.00000 0.05454 0.05466 1.09366 D39 -0.96362 -0.00007 0.00000 0.05496 0.05495 -0.90867 D40 1.30105 0.00017 0.00000 0.00767 0.00717 1.30822 D41 -0.82963 -0.00003 0.00000 0.00533 0.00500 -0.82463 D42 -2.83157 -0.00003 0.00000 0.00426 0.00418 -2.82739 D43 -2.95874 0.00018 0.00000 0.04288 0.04260 -2.91614 D44 1.19377 -0.00002 0.00000 0.04053 0.04043 1.23420 D45 -0.80817 -0.00002 0.00000 0.03946 0.03961 -0.76856 D46 0.19651 0.00024 0.00000 0.05018 0.05007 0.24657 D47 -1.93417 0.00004 0.00000 0.04783 0.04790 -1.88627 D48 2.34707 0.00004 0.00000 0.04676 0.04708 2.39415 D49 -1.42784 -0.00001 0.00000 0.05037 0.04997 -1.37787 D50 0.59031 0.00004 0.00000 0.03420 0.03376 0.62406 D51 2.47291 -0.00012 0.00000 0.06229 0.06143 2.53434 D52 3.00489 0.00001 0.00000 0.06396 0.06412 3.06900 D53 -1.26015 0.00007 0.00000 0.04778 0.04790 -1.21225 D54 0.62245 -0.00009 0.00000 0.07587 0.07558 0.69803 D55 0.87054 0.00006 0.00000 0.06889 0.06898 0.93952 D56 2.88869 0.00012 0.00000 0.05271 0.05276 2.94145 D57 -1.51189 -0.00005 0.00000 0.08081 0.08044 -1.43146 D58 -0.01949 -0.00008 0.00000 -0.00971 -0.00978 -0.02927 D59 3.13736 -0.00008 0.00000 -0.01137 -0.01160 3.12576 D60 -1.00668 -0.00007 0.00000 0.02440 0.02516 -0.98152 D61 2.15017 -0.00007 0.00000 0.02274 0.02334 2.17351 D62 3.13664 -0.00001 0.00000 -0.00192 -0.00180 3.13484 D63 0.01031 -0.00001 0.00000 -0.00358 -0.00363 0.00668 D64 0.19200 -0.00003 0.00000 0.06555 0.06644 0.25844 D65 2.37551 0.00026 0.00000 0.06434 0.06503 2.44054 D66 -1.85722 0.00002 0.00000 0.06426 0.06516 -1.79206 D67 -0.71626 -0.00006 0.00000 0.11832 0.11784 -0.59843 D68 0.56601 -0.00010 0.00000 0.18012 0.17966 0.74567 D69 0.06892 0.00011 0.00000 -0.06702 -0.06800 0.00092 D70 -1.92151 -0.00001 0.00000 -0.03144 -0.03270 -1.95420 D71 0.19363 0.00005 0.00000 -0.06135 -0.06112 0.13252 D72 -1.79776 0.00009 0.00000 -0.00277 -0.00225 -1.80001 D73 1.18280 0.00009 0.00000 -0.01321 -0.01301 1.16979 D74 2.09357 -0.00001 0.00000 -0.05910 -0.05935 2.03421 D75 0.10217 0.00003 0.00000 -0.00052 -0.00048 0.10169 D76 3.08274 0.00003 0.00000 -0.01096 -0.01124 3.07149 D77 -1.60249 -0.00002 0.00000 -0.06016 -0.06006 -1.66255 D78 2.68930 0.00002 0.00000 -0.00158 -0.00119 2.68811 D79 -0.61332 0.00001 0.00000 -0.01202 -0.01195 -0.62527 D80 1.84941 -0.00006 0.00000 -0.00698 -0.00811 1.84131 D81 -0.08478 -0.00007 0.00000 -0.00216 -0.00211 -0.08689 D82 -2.79506 -0.00003 0.00000 -0.00114 -0.00136 -2.79642 D83 -1.96919 0.00013 0.00000 0.02189 0.02228 -1.94691 D84 -0.07582 0.00005 0.00000 0.00302 0.00293 -0.07289 D85 -3.09201 0.00003 0.00000 0.01054 0.01083 -3.08118 D86 0.15487 -0.00007 0.00000 -0.04494 -0.04487 0.11001 D87 2.33280 -0.00001 0.00000 -0.04646 -0.04662 2.28618 D88 -1.95944 0.00002 0.00000 -0.04754 -0.04755 -2.00699 D89 -3.00102 -0.00007 0.00000 -0.04337 -0.04315 -3.04417 D90 -0.82310 -0.00001 0.00000 -0.04489 -0.04490 -0.86800 D91 1.16785 0.00002 0.00000 -0.04597 -0.04583 1.12202 D92 0.03819 0.00011 0.00000 0.00388 0.00376 0.04195 D93 2.06787 0.00005 0.00000 0.00460 0.00465 2.07252 D94 -1.99377 0.00011 0.00000 0.00700 0.00726 -1.98651 D95 0.02168 -0.00009 0.00000 -0.00419 -0.00406 0.01761 D96 -2.00874 -0.00001 0.00000 -0.00432 -0.00452 -2.01326 D97 2.05837 0.00017 0.00000 -0.00567 -0.00626 2.05211 D98 0.79087 -0.00023 0.00000 -0.05980 -0.06054 0.73033 D99 1.58967 0.00006 0.00000 0.00472 0.00503 1.59470 D100 -1.22181 -0.00036 0.00000 -0.05867 -0.05911 -1.28092 D101 -0.42301 -0.00008 0.00000 0.00584 0.00646 -0.41655 D102 2.92969 -0.00016 0.00000 -0.05882 -0.05947 2.87022 D103 -2.55470 0.00012 0.00000 0.00569 0.00610 -2.54860 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.186445 0.001800 NO RMS Displacement 0.043686 0.001200 NO Predicted change in Energy=-1.224324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738817 -0.466717 1.394144 2 6 0 0.971794 -1.129269 0.079200 3 6 0 1.795021 1.604423 0.351116 4 6 0 0.835486 1.069032 1.367779 5 1 0 -0.258859 -0.768212 1.777479 6 1 0 1.480974 -0.865915 2.120901 7 1 0 -0.170901 1.500347 1.162054 8 1 0 1.114874 1.435778 2.376049 9 6 0 -0.878982 -0.898140 -1.036791 10 6 0 -1.120148 0.470609 -1.040376 11 1 0 2.038184 2.660330 0.468255 12 1 0 0.804420 -2.200425 0.048849 13 6 0 2.307262 0.877183 -0.643506 14 6 0 2.011206 -0.580548 -0.843936 15 1 0 1.726837 -0.757820 -1.903037 16 1 0 2.956657 -1.156712 -0.698356 17 1 0 2.991996 1.306908 -1.372766 18 8 0 -1.822116 -1.524276 -0.194743 19 8 0 -2.113722 0.791462 -0.123588 20 6 0 -2.600602 -0.469029 0.430386 21 1 0 -0.640322 1.316203 -1.476066 22 1 0 -0.497510 -1.569009 -1.780875 23 1 0 -3.650214 -0.592959 0.134643 24 1 0 -2.391304 -0.471031 1.508895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490749 0.000000 3 C 2.548156 2.867876 0.000000 4 C 1.539015 2.551773 1.496982 0.000000 5 H 1.110496 2.128149 3.447076 2.177363 0.000000 6 H 1.112804 2.120652 3.055051 2.174366 1.776092 7 H 2.179631 3.064833 2.129155 1.114078 2.352200 8 H 2.173716 3.446078 2.142754 1.108679 2.665145 9 C 2.951753 2.173529 3.916555 3.548398 2.884710 10 C 3.203314 2.861691 3.423448 3.159403 3.196374 11 H 3.510563 3.955959 1.089857 2.188117 4.329593 12 H 2.195420 1.084579 3.943289 3.525606 2.483940 13 C 2.901397 2.516272 1.334369 2.499639 3.892745 14 C 2.577002 1.494541 2.499797 2.999186 3.472785 15 H 3.454320 2.153445 3.265892 3.850991 4.182020 16 H 3.126255 2.131908 3.174061 3.704352 4.076792 17 H 3.984766 3.482008 2.119678 3.495384 4.979782 18 O 3.193959 2.834962 4.813565 4.028595 2.627750 19 O 3.467492 3.640156 4.020513 3.316482 3.080123 20 C 3.475709 3.649830 4.860761 3.879567 2.718076 21 H 3.649512 3.316339 3.058196 3.213497 3.882764 22 H 3.581103 2.410830 4.457775 4.318583 3.655149 23 H 4.567917 4.653349 5.875877 4.940075 3.772389 24 H 3.132226 3.713183 4.813863 3.578251 2.169742 6 7 8 9 10 6 H 0.000000 7 H 3.040933 0.000000 8 H 2.344551 1.769511 0.000000 9 C 3.942265 3.330021 4.590219 0.000000 10 C 4.306485 2.610005 4.195096 1.389838 0.000000 11 H 3.933971 2.589783 2.447797 4.841253 4.128668 12 H 2.555787 3.985748 4.328304 2.389227 3.467679 13 C 3.370918 3.128845 3.294166 3.668596 3.474182 14 C 3.025367 3.621562 3.903497 2.913975 3.308912 15 H 4.032891 4.253882 4.847365 2.749611 3.218469 16 H 3.195374 4.505853 4.423250 3.859213 4.402896 17 H 4.382928 4.057912 4.194498 4.467615 4.209466 18 O 4.087305 3.703479 4.898653 1.410884 2.277592 19 O 4.550437 2.435149 4.133662 2.283260 1.389474 20 C 4.435609 3.212044 4.606371 2.302329 2.288626 21 H 4.711657 2.685879 4.234832 2.270074 1.065405 22 H 4.430869 4.264792 5.376666 1.072029 2.257445 23 H 5.508976 4.188451 5.643203 3.024089 2.985479 24 H 3.940181 2.989451 4.084257 2.991665 3.000218 11 12 13 14 15 11 H 0.000000 12 H 5.032397 0.000000 13 C 2.118496 3.494219 0.000000 14 C 3.496550 2.208485 1.500933 0.000000 15 H 4.171776 2.596502 2.143956 1.110849 0.000000 16 H 4.095655 2.505949 2.135756 1.116708 1.767153 17 H 2.476059 4.371255 1.088736 2.191825 2.478894 18 O 5.731703 2.723088 4.797933 4.000805 4.012579 19 O 4.591434 4.182903 4.452276 4.406398 4.507394 20 C 5.595772 3.838942 5.201217 4.785928 4.924935 21 H 3.572318 4.096257 3.094212 3.320822 3.176054 22 H 5.419929 2.332723 3.891556 2.854569 2.370795 23 H 6.561483 4.736567 6.185333 5.745385 5.752564 24 H 5.523470 3.916017 5.341070 4.992986 5.355615 16 17 18 19 20 16 H 0.000000 17 H 2.554507 0.000000 18 O 4.819274 5.707803 0.000000 19 O 5.462096 5.281523 2.335110 0.000000 20 C 5.712276 6.138604 1.452712 1.460403 0.000000 21 H 4.433780 3.633798 3.332679 2.067718 3.265626 22 H 3.643227 4.540275 2.066978 3.306140 3.243860 23 H 6.682997 7.071119 2.077929 2.084253 1.097500 24 H 5.826046 6.359635 2.082231 2.082292 1.098632 21 22 23 24 21 H 0.000000 22 H 2.904781 0.000000 23 H 3.911359 3.815943 0.000000 24 H 3.894886 3.951531 1.867696 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675210 0.254792 1.475144 2 6 0 0.689170 -1.056759 0.766644 3 6 0 2.178578 1.097606 -0.401728 4 6 0 1.151727 1.448980 0.629324 5 1 0 -0.352163 0.451768 1.847844 6 1 0 1.318895 0.168636 2.378792 7 1 0 0.278566 1.909196 0.112642 8 1 0 1.548906 2.237466 1.299926 9 6 0 -1.082826 -1.069075 -0.491968 10 6 0 -0.974157 0.080568 -1.265376 11 1 0 2.681902 1.953425 -0.851202 12 1 0 0.258396 -1.893971 1.304995 13 6 0 2.457760 -0.151897 -0.777682 14 6 0 1.799906 -1.363822 -0.185003 15 1 0 1.443497 -2.027467 -1.001417 16 1 0 2.575798 -1.959572 0.353615 17 1 0 3.202315 -0.366525 -1.542482 18 8 0 -2.122580 -0.890780 0.444897 19 8 0 -1.823390 1.070573 -0.786493 20 6 0 -2.590279 0.477527 0.305732 21 1 0 -0.313684 0.408185 -2.034485 22 1 0 -0.907350 -2.105070 -0.704500 23 1 0 -3.647201 0.452773 0.011097 24 1 0 -2.350648 1.025286 1.227431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9349218 0.8659347 0.7996989 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.2946156347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009303 0.001004 0.001234 Ang= 1.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0362 S= 0.6341 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.401361851877E-01 A.U. after 21 cycles NFock= 20 Conv=0.27D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0369 S= 0.6344 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0369, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293470 0.000601878 -0.000287976 2 6 0.000433428 -0.000108400 -0.000693404 3 6 -0.000574045 0.001133202 0.001324611 4 6 -0.000390665 -0.000557446 0.000919351 5 1 0.000581395 0.000292751 0.001310915 6 1 0.000015516 -0.000055479 -0.000169330 7 1 -0.000239157 -0.000291052 -0.000313219 8 1 -0.000024479 -0.000070262 -0.000014105 9 6 0.000089236 -0.000286250 -0.000056633 10 6 -0.000161582 0.000102367 0.000507783 11 1 0.000132643 0.000012622 0.000006199 12 1 -0.000014395 -0.000057677 0.000026351 13 6 0.000779586 -0.001404042 -0.001735363 14 6 -0.000258118 0.000207000 0.000082784 15 1 -0.000011304 -0.000039436 0.000010455 16 1 -0.000048836 0.000119674 0.000012162 17 1 0.000106637 -0.000072880 0.000034847 18 8 -0.000006577 0.000418129 -0.000534852 19 8 -0.000208041 -0.000501031 -0.000194301 20 6 0.000476224 0.000296920 0.000197073 21 1 -0.000232076 -0.000003955 -0.000109822 22 1 0.000082958 0.000010720 0.000077114 23 1 0.000116371 -0.000003292 0.000088117 24 1 -0.000351247 0.000255938 -0.000488755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735363 RMS 0.000473408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001978755 RMS 0.000199423 Search for a saddle point. Step number 50 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05811 0.00019 0.00082 0.00296 0.00482 Eigenvalues --- 0.00607 0.00771 0.01051 0.01102 0.01217 Eigenvalues --- 0.01374 0.01611 0.01806 0.01826 0.02029 Eigenvalues --- 0.02380 0.02588 0.02940 0.02964 0.02998 Eigenvalues --- 0.03244 0.03282 0.03287 0.03704 0.03814 Eigenvalues --- 0.04014 0.04236 0.04608 0.04662 0.04945 Eigenvalues --- 0.05224 0.05725 0.06016 0.06333 0.06974 Eigenvalues --- 0.07502 0.08017 0.09757 0.10125 0.10671 Eigenvalues --- 0.12729 0.14540 0.19546 0.20383 0.22302 Eigenvalues --- 0.23346 0.23652 0.24045 0.25071 0.25233 Eigenvalues --- 0.25584 0.26126 0.26202 0.26463 0.26533 Eigenvalues --- 0.27462 0.28457 0.29092 0.30433 0.31759 Eigenvalues --- 0.33319 0.33346 0.35404 0.39823 0.45865 Eigenvalues --- 0.58238 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82366 -0.16285 -0.13185 0.11764 -0.11156 D79 D6 D70 R14 A27 1 -0.11030 0.09403 0.09189 -0.09117 0.08749 RFO step: Lambda0=1.480854125D-07 Lambda=-7.35588670D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01407644 RMS(Int)= 0.00012346 Iteration 2 RMS(Cart)= 0.00015135 RMS(Int)= 0.00004233 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81711 0.00079 0.00000 0.00189 0.00185 2.81896 R2 2.90832 -0.00048 0.00000 -0.00231 -0.00242 2.90590 R3 2.09853 0.00012 0.00000 0.00056 0.00053 2.09906 R4 2.10290 -0.00008 0.00000 0.00016 0.00016 2.10306 R5 4.10737 -0.00001 0.00000 0.00221 0.00226 4.10963 R6 2.04956 0.00006 0.00000 0.00033 0.00033 2.04989 R7 2.82427 -0.00018 0.00000 -0.00151 -0.00151 2.82276 R8 2.82889 0.00041 0.00000 0.00188 0.00190 2.83078 R9 6.46938 0.00012 0.00000 0.06208 0.06200 6.53138 R10 2.05953 0.00004 0.00000 -0.00062 -0.00062 2.05891 R11 2.52159 0.00198 0.00000 0.00486 0.00491 2.52650 R12 2.10530 0.00002 0.00000 -0.00048 -0.00047 2.10483 R13 2.09510 -0.00004 0.00000 -0.00083 -0.00083 2.09427 R14 4.10022 0.00043 0.00000 -0.02552 -0.02552 4.07470 R15 5.64924 -0.00042 0.00000 -0.03829 -0.03821 5.61103 R16 2.62641 0.00007 0.00000 0.00098 0.00098 2.62739 R17 2.66618 -0.00034 0.00000 -0.00045 -0.00040 2.66578 R18 2.02584 -0.00003 0.00000 -0.00023 -0.00023 2.02561 R19 2.62572 -0.00024 0.00000 -0.00117 -0.00122 2.62451 R20 2.01332 -0.00006 0.00000 -0.00024 -0.00024 2.01309 R21 2.83635 -0.00048 0.00000 -0.00215 -0.00209 2.83426 R22 2.05741 0.00001 0.00000 -0.00039 -0.00039 2.05702 R23 2.09920 0.00000 0.00000 0.00068 0.00068 2.09988 R24 2.11027 -0.00010 0.00000 -0.00023 -0.00023 2.11004 R25 2.74523 0.00002 0.00000 0.00064 0.00067 2.74590 R26 2.75976 -0.00048 0.00000 -0.00240 -0.00243 2.75733 R27 2.07398 -0.00013 0.00000 -0.00038 -0.00038 2.07360 R28 2.07611 -0.00011 0.00000 -0.00162 -0.00159 2.07453 A1 2.00267 0.00008 0.00000 0.00003 -0.00003 2.00264 A2 1.90099 0.00010 0.00000 0.00112 0.00114 1.90213 A3 1.88852 -0.00006 0.00000 -0.00334 -0.00332 1.88520 A4 1.91056 -0.00004 0.00000 0.00014 0.00012 1.91068 A5 1.90421 0.00000 0.00000 0.00175 0.00177 1.90598 A6 1.85078 -0.00008 0.00000 0.00030 0.00030 1.85108 A7 1.84685 -0.00008 0.00000 0.00107 0.00106 1.84791 A8 2.02585 -0.00006 0.00000 -0.00119 -0.00117 2.02468 A9 2.08328 0.00021 0.00000 0.00023 0.00016 2.08344 A10 1.53003 0.00009 0.00000 0.00178 0.00177 1.53180 A11 1.80906 -0.00008 0.00000 -0.00033 -0.00029 1.80877 A12 2.04053 -0.00012 0.00000 -0.00044 -0.00039 2.04014 A13 1.17210 0.00006 0.00000 -0.01243 -0.01247 1.15963 A14 2.00041 0.00002 0.00000 0.00270 0.00286 2.00327 A15 2.16200 -0.00007 0.00000 -0.00115 -0.00128 2.16073 A16 2.15862 0.00005 0.00000 0.01779 0.01778 2.17640 A17 1.41357 -0.00011 0.00000 -0.00026 -0.00026 1.41330 A18 2.12057 0.00004 0.00000 -0.00148 -0.00151 2.11906 A19 1.99192 -0.00005 0.00000 -0.00425 -0.00430 1.98762 A20 1.91001 0.00012 0.00000 -0.00401 -0.00413 1.90589 A21 1.90746 -0.00004 0.00000 0.00257 0.00261 1.91007 A22 1.89141 -0.00017 0.00000 0.00273 0.00283 1.89424 A23 1.91537 0.00005 0.00000 0.00270 0.00272 1.91810 A24 1.84160 0.00011 0.00000 0.00058 0.00059 1.84219 A25 2.50319 -0.00035 0.00000 -0.00804 -0.00811 2.49508 A26 1.97602 0.00003 0.00000 -0.00214 -0.00235 1.97366 A27 1.82741 0.00008 0.00000 0.00453 0.00452 1.83193 A28 1.78808 0.00012 0.00000 -0.00027 -0.00027 1.78781 A29 1.55763 -0.00011 0.00000 -0.00336 -0.00334 1.55428 A30 1.89927 -0.00021 0.00000 -0.00111 -0.00111 1.89816 A31 2.31346 0.00011 0.00000 0.00039 0.00036 2.31383 A32 1.95454 0.00007 0.00000 0.00021 0.00023 1.95477 A33 1.74910 -0.00006 0.00000 -0.00957 -0.00957 1.73953 A34 1.83822 0.00002 0.00000 -0.00212 -0.00217 1.83604 A35 1.06998 0.00011 0.00000 0.01726 0.01726 1.08724 A36 1.92814 0.00005 0.00000 -0.00008 -0.00010 1.92805 A37 2.35258 0.00001 0.00000 0.00055 0.00056 2.35314 A38 1.99171 -0.00004 0.00000 0.00054 0.00052 1.99223 A39 2.15692 -0.00030 0.00000 -0.00051 -0.00058 2.15634 A40 2.12421 0.00021 0.00000 -0.00055 -0.00052 2.12370 A41 2.00198 0.00009 0.00000 0.00103 0.00106 2.00304 A42 1.99465 0.00016 0.00000 0.00294 0.00282 1.99747 A43 1.93079 -0.00004 0.00000 -0.00110 -0.00106 1.92973 A44 1.89533 -0.00004 0.00000 0.00013 0.00016 1.89548 A45 1.91007 0.00001 0.00000 -0.00092 -0.00087 1.90920 A46 1.89304 -0.00013 0.00000 -0.00071 -0.00069 1.89235 A47 1.83246 0.00003 0.00000 -0.00061 -0.00063 1.83183 A48 1.86782 0.00016 0.00000 0.00013 0.00005 1.86787 A49 1.86437 0.00010 0.00000 0.00112 0.00112 1.86549 A50 1.85988 -0.00010 0.00000 -0.00049 -0.00051 1.85937 A51 1.89075 -0.00002 0.00000 -0.00037 -0.00033 1.89042 A52 1.89549 0.00019 0.00000 0.00059 0.00057 1.89606 A53 1.89029 -0.00006 0.00000 -0.00009 -0.00013 1.89016 A54 1.88645 0.00012 0.00000 0.00122 0.00126 1.88771 A55 2.03367 -0.00013 0.00000 -0.00086 -0.00086 2.03281 A56 0.89529 0.00003 0.00000 0.00796 0.00797 0.90326 A57 1.88494 0.00004 0.00000 0.01206 0.01206 1.89700 A58 1.59720 0.00001 0.00000 0.00443 0.00440 1.60160 D1 -1.36856 0.00006 0.00000 -0.00011 -0.00009 -1.36866 D2 -3.03095 0.00002 0.00000 -0.00234 -0.00231 -3.03325 D3 0.65877 0.00002 0.00000 0.00042 0.00044 0.65922 D4 0.77967 0.00013 0.00000 0.00096 0.00093 0.78060 D5 -0.88271 0.00010 0.00000 -0.00127 -0.00128 -0.88400 D6 2.80701 0.00009 0.00000 0.00149 0.00147 2.80847 D7 2.78415 0.00006 0.00000 0.00012 0.00012 2.78428 D8 1.12177 0.00002 0.00000 -0.00211 -0.00209 1.11968 D9 -1.47169 0.00002 0.00000 0.00065 0.00066 -1.47104 D10 -0.53888 0.00003 0.00000 -0.02165 -0.02166 -0.56055 D11 1.58373 -0.00014 0.00000 -0.02403 -0.02400 1.55973 D12 -2.69075 0.00003 0.00000 -0.02412 -0.02414 -2.71489 D13 -2.68197 -0.00012 0.00000 -0.02325 -0.02324 -2.70521 D14 -0.55936 -0.00029 0.00000 -0.02563 -0.02558 -0.58493 D15 1.44935 -0.00012 0.00000 -0.02572 -0.02572 1.42363 D16 1.58305 0.00001 0.00000 -0.02465 -0.02466 1.55839 D17 -2.57752 -0.00016 0.00000 -0.02703 -0.02700 -2.60452 D18 -0.56882 0.00001 0.00000 -0.02712 -0.02714 -0.59595 D19 -1.29209 0.00013 0.00000 -0.00563 -0.00557 -1.29766 D20 0.91032 0.00027 0.00000 -0.00473 -0.00473 0.90559 D21 2.96228 0.00020 0.00000 -0.00244 -0.00242 2.95986 D22 0.96265 -0.00006 0.00000 0.00391 0.00392 0.96657 D23 -1.01910 0.00010 0.00000 0.00362 0.00363 -1.01547 D24 -2.98028 0.00005 0.00000 0.00420 0.00419 -2.97609 D25 2.99532 -0.00011 0.00000 0.00330 0.00333 2.99865 D26 1.01357 0.00005 0.00000 0.00301 0.00304 1.01661 D27 -0.94760 0.00000 0.00000 0.00359 0.00360 -0.94401 D28 -1.24325 -0.00022 0.00000 0.00327 0.00335 -1.23990 D29 3.05819 -0.00006 0.00000 0.00298 0.00305 3.06124 D30 1.09701 -0.00012 0.00000 0.00356 0.00361 1.10063 D31 -0.43543 0.00010 0.00000 0.02278 0.02280 -0.41263 D32 -2.60055 0.00000 0.00000 0.02265 0.02267 -2.57788 D33 1.68031 0.00001 0.00000 0.02392 0.02391 1.70422 D34 1.61165 0.00005 0.00000 0.02403 0.02402 1.63567 D35 -0.55347 -0.00005 0.00000 0.02390 0.02390 -0.52958 D36 -2.55580 -0.00004 0.00000 0.02516 0.02514 -2.53066 D37 -3.02440 0.00007 0.00000 0.02579 0.02581 -2.99859 D38 1.09366 -0.00003 0.00000 0.02566 0.02568 1.11934 D39 -0.90867 -0.00002 0.00000 0.02692 0.02692 -0.88174 D40 1.30822 0.00001 0.00000 0.00921 0.00916 1.31738 D41 -0.82463 0.00003 0.00000 0.01522 0.01528 -0.80935 D42 -2.82739 -0.00004 0.00000 0.01160 0.01157 -2.81582 D43 -2.91614 0.00008 0.00000 0.02492 0.02488 -2.89126 D44 1.23420 0.00009 0.00000 0.03093 0.03100 1.26520 D45 -0.76856 0.00003 0.00000 0.02731 0.02728 -0.74128 D46 0.24657 0.00006 0.00000 0.02109 0.02106 0.26764 D47 -1.88627 0.00007 0.00000 0.02710 0.02718 -1.85909 D48 2.39415 0.00001 0.00000 0.02347 0.02347 2.41762 D49 -1.37787 0.00000 0.00000 -0.00281 -0.00285 -1.38071 D50 0.62406 0.00003 0.00000 -0.00726 -0.00728 0.61678 D51 2.53434 -0.00001 0.00000 -0.00394 -0.00395 2.53039 D52 3.06900 -0.00006 0.00000 0.00558 0.00561 3.07462 D53 -1.21225 -0.00002 0.00000 0.00112 0.00118 -1.21107 D54 0.69803 -0.00007 0.00000 0.00445 0.00451 0.70254 D55 0.93952 -0.00004 0.00000 0.00348 0.00342 0.94294 D56 2.94145 0.00000 0.00000 -0.00098 -0.00101 2.94044 D57 -1.43146 -0.00005 0.00000 0.00235 0.00232 -1.42913 D58 -0.02927 0.00001 0.00000 0.00267 0.00265 -0.02662 D59 3.12576 0.00004 0.00000 0.00617 0.00615 3.13191 D60 -0.98152 -0.00002 0.00000 0.01928 0.01927 -0.96225 D61 2.17351 0.00002 0.00000 0.02278 0.02277 2.19628 D62 3.13484 -0.00001 0.00000 -0.00147 -0.00145 3.13339 D63 0.00668 0.00002 0.00000 0.00203 0.00204 0.00873 D64 0.25844 0.00007 0.00000 0.02724 0.02720 0.28563 D65 2.44054 -0.00003 0.00000 0.02114 0.02103 2.46156 D66 -1.79206 0.00000 0.00000 0.02590 0.02587 -1.76619 D67 -0.59843 -0.00012 0.00000 0.01537 0.01535 -0.58308 D68 0.74567 -0.00013 0.00000 0.01480 0.01484 0.76052 D69 0.00092 0.00012 0.00000 -0.02086 -0.02090 -0.01998 D70 -1.95420 0.00008 0.00000 -0.03058 -0.03063 -1.98483 D71 0.13252 -0.00006 0.00000 -0.00581 -0.00579 0.12672 D72 -1.80001 -0.00007 0.00000 0.00107 0.00111 -1.79890 D73 1.16979 0.00005 0.00000 0.00915 0.00916 1.17895 D74 2.03421 0.00003 0.00000 -0.00450 -0.00450 2.02972 D75 0.10169 0.00002 0.00000 0.00237 0.00241 0.10409 D76 3.07149 0.00013 0.00000 0.01045 0.01045 3.08194 D77 -1.66255 -0.00004 0.00000 -0.00568 -0.00569 -1.66823 D78 2.68811 -0.00005 0.00000 0.00119 0.00122 2.68933 D79 -0.62527 0.00007 0.00000 0.00927 0.00926 -0.61601 D80 1.84131 -0.00003 0.00000 -0.00557 -0.00561 1.83570 D81 -0.08689 -0.00010 0.00000 -0.01011 -0.01014 -0.09703 D82 -2.79642 -0.00008 0.00000 -0.00936 -0.00936 -2.80578 D83 -1.94691 0.00009 0.00000 0.01824 0.01823 -1.92868 D84 -0.07289 0.00006 0.00000 0.00627 0.00626 -0.06664 D85 -3.08118 -0.00003 0.00000 -0.00001 -0.00001 -3.08118 D86 0.11001 -0.00005 0.00000 -0.02466 -0.02467 0.08534 D87 2.28618 0.00001 0.00000 -0.02467 -0.02468 2.26150 D88 -2.00699 -0.00002 0.00000 -0.02626 -0.02624 -2.03324 D89 -3.04417 -0.00008 0.00000 -0.02795 -0.02796 -3.07213 D90 -0.86800 -0.00001 0.00000 -0.02796 -0.02797 -0.89597 D91 1.12202 -0.00005 0.00000 -0.02954 -0.02953 1.09248 D92 0.04195 0.00015 0.00000 0.01371 0.01373 0.05568 D93 2.07252 0.00001 0.00000 0.01317 0.01316 2.08567 D94 -1.98651 -0.00003 0.00000 0.01225 0.01224 -1.97427 D95 0.01761 -0.00012 0.00000 -0.01224 -0.01224 0.00538 D96 -2.01326 -0.00002 0.00000 -0.01151 -0.01153 -2.02479 D97 2.05211 0.00010 0.00000 -0.01120 -0.01121 2.04090 D98 0.73033 -0.00008 0.00000 -0.00999 -0.01008 0.72025 D99 1.59470 -0.00006 0.00000 -0.00254 -0.00259 1.59211 D100 -1.28092 -0.00012 0.00000 -0.01037 -0.01044 -1.29137 D101 -0.41655 -0.00010 0.00000 -0.00291 -0.00295 -0.41950 D102 2.87022 -0.00004 0.00000 -0.01062 -0.01068 2.85954 D103 -2.54860 -0.00002 0.00000 -0.00316 -0.00318 -2.55178 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.065484 0.001800 NO RMS Displacement 0.014079 0.001200 NO Predicted change in Energy=-3.786407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738438 -0.461977 1.392628 2 6 0 0.971097 -1.125309 0.076911 3 6 0 1.808898 1.604007 0.363269 4 6 0 0.829651 1.072797 1.364694 5 1 0 -0.256992 -0.766793 1.779959 6 1 0 1.485124 -0.859976 2.115525 7 1 0 -0.175175 1.495343 1.135806 8 1 0 1.085228 1.445564 2.376582 9 6 0 -0.882970 -0.902765 -1.037689 10 6 0 -1.132146 0.465018 -1.050474 11 1 0 2.069279 2.654121 0.491850 12 1 0 0.809195 -2.197566 0.049628 13 6 0 2.323387 0.875403 -0.632680 14 6 0 2.006445 -0.574605 -0.848316 15 1 0 1.708181 -0.733563 -1.906880 16 1 0 2.946475 -1.163843 -0.722197 17 1 0 3.026648 1.299589 -1.347093 18 8 0 -1.823019 -1.527191 -0.191292 19 8 0 -2.124985 0.786404 -0.134051 20 6 0 -2.597815 -0.470451 0.436714 21 1 0 -0.662159 1.309810 -1.497975 22 1 0 -0.498532 -1.576778 -1.777217 23 1 0 -3.650566 -0.601655 0.156408 24 1 0 -2.374841 -0.463373 1.511600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491727 0.000000 3 C 2.544358 2.869334 0.000000 4 C 1.537735 2.551481 1.497986 0.000000 5 H 1.110774 2.130048 3.449001 2.176541 0.000000 6 H 1.112889 2.119097 3.040797 2.174627 1.776585 7 H 2.175258 3.050084 2.131940 1.113828 2.353485 8 H 2.174199 3.451217 2.145282 1.108239 2.655568 9 C 2.954606 2.174723 3.936082 3.550684 2.889546 10 C 3.213589 2.867712 3.456256 3.170344 3.208521 11 H 3.506081 3.957558 1.089527 2.190689 4.332830 12 H 2.195661 1.084754 3.943316 3.524924 2.485540 13 C 2.898711 2.516954 1.336966 2.501942 3.895638 14 C 2.577278 1.493743 2.500663 2.999365 3.473890 15 H 3.449771 2.152252 3.260054 3.839003 4.178013 16 H 3.136962 2.131239 3.183286 3.720028 4.084193 17 H 3.980590 3.483276 2.121538 3.497430 4.983040 18 O 3.194455 2.835582 4.827294 4.027119 2.629919 19 O 3.476837 3.644842 4.048610 3.325377 3.092775 20 C 3.470508 3.646290 4.871129 3.871729 2.715065 21 H 3.668308 3.328302 3.107556 3.236749 3.901448 22 H 3.580613 2.408614 4.474741 4.319249 3.656216 23 H 4.561919 4.651914 5.891816 4.933163 3.765573 24 H 3.115552 3.700242 4.805872 3.556708 2.156239 6 7 8 9 10 6 H 0.000000 7 H 3.043677 0.000000 8 H 2.354481 1.769356 0.000000 9 C 3.943660 3.313001 4.587559 0.000000 10 C 4.316163 2.599458 4.197968 1.390354 0.000000 11 H 3.914899 2.606726 2.445645 4.868953 4.173734 12 H 2.552246 3.973203 4.331664 2.392109 3.473958 13 C 3.356614 3.123249 3.303601 3.688718 3.504808 14 C 3.022841 3.602901 3.915315 2.914149 3.312467 15 H 4.030569 4.215802 4.846103 2.738281 3.199607 16 H 3.206330 4.502016 4.458214 3.851278 4.404101 17 H 4.362310 4.056450 4.201926 4.497912 4.252066 18 O 4.087834 3.689484 4.887653 1.410670 2.276927 19 O 4.561145 2.432466 4.128346 2.283080 1.388830 20 C 4.431763 3.197227 4.582467 2.302489 2.288015 21 H 4.730346 2.684842 4.252526 2.270707 1.065279 22 H 4.427430 4.245961 5.375583 1.071908 2.257998 23 H 5.502743 4.175519 5.616763 3.029212 2.989447 24 H 3.927002 2.969229 4.045283 2.986239 2.995067 11 12 13 14 15 11 H 0.000000 12 H 5.032121 0.000000 13 C 2.119665 3.493059 0.000000 14 C 3.496379 2.207649 1.499825 0.000000 15 H 4.166617 2.603729 2.142623 1.111209 0.000000 16 H 4.101247 2.496450 2.134192 1.116586 1.766915 17 H 2.476495 4.370129 1.088529 2.191392 2.487051 18 O 5.753263 2.726901 4.812480 4.000487 4.005304 19 O 4.633786 4.188941 4.477116 4.408087 4.488472 20 C 5.616739 3.839333 5.212788 4.781355 4.909507 21 H 3.636939 4.106293 3.138619 3.330844 3.156119 22 H 5.444522 2.330855 3.909780 2.853439 2.365884 23 H 6.590086 4.737911 6.204231 5.745605 5.743756 24 H 5.523483 3.909331 5.335130 4.977675 5.331987 16 17 18 19 20 16 H 0.000000 17 H 2.542719 0.000000 18 O 4.812686 5.731129 0.000000 19 O 5.465262 5.317345 2.333920 0.000000 20 C 5.706401 6.160325 1.453066 1.459117 0.000000 21 H 4.443313 3.691906 3.332206 2.067391 3.264830 22 H 3.626521 4.570053 2.066853 3.306051 3.245372 23 H 6.678994 7.103552 2.077846 2.082900 1.097302 24 H 5.813511 6.360523 2.082321 2.081475 1.097792 21 22 23 24 21 H 0.000000 22 H 2.904676 0.000000 23 H 3.914238 3.824277 0.000000 24 H 3.890373 3.946711 1.866318 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678732 0.269440 1.468327 2 6 0 0.689163 -1.049106 0.770776 3 6 0 2.194624 1.093917 -0.401451 4 6 0 1.150865 1.455130 0.610504 5 1 0 -0.346429 0.470455 1.845759 6 1 0 1.327735 0.187631 2.368674 7 1 0 0.276431 1.892124 0.076638 8 1 0 1.528707 2.260857 1.270984 9 6 0 -1.089431 -1.074377 -0.480379 10 6 0 -0.987898 0.064341 -1.271643 11 1 0 2.714588 1.942877 -0.844141 12 1 0 0.262624 -1.881352 1.320433 13 6 0 2.473041 -0.161571 -0.767117 14 6 0 1.794875 -1.364869 -0.182618 15 1 0 1.427652 -2.016781 -1.004169 16 1 0 2.561052 -1.977437 0.350765 17 1 0 3.233515 -0.384313 -1.513417 18 8 0 -2.124338 -0.883197 0.458986 19 8 0 -1.834091 1.059920 -0.800870 20 6 0 -2.585762 0.486646 0.310603 21 1 0 -0.337800 0.379223 -2.054612 22 1 0 -0.913719 -2.113075 -0.678418 23 1 0 -3.647323 0.464794 0.033688 24 1 0 -2.328863 1.043910 1.220882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9375778 0.8622368 0.7965901 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.1189627813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004621 -0.000439 0.000526 Ang= 0.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0369 S= 0.6344 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.401780476886E-01 A.U. after 19 cycles NFock= 18 Conv=0.91D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0381 S= 0.6349 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0381, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227954 -0.000561165 -0.000476896 2 6 0.000010760 0.000084386 0.000195870 3 6 0.000436607 -0.000652687 -0.000518531 4 6 -0.000066097 -0.000235503 -0.000140228 5 1 0.000736854 0.000246391 0.001181703 6 1 -0.000012392 0.000075734 0.000009236 7 1 -0.000176492 0.000245568 -0.000407515 8 1 0.000118915 -0.000071141 -0.000025848 9 6 -0.000226389 0.000136955 -0.000024803 10 6 0.000323243 -0.000483255 0.000128088 11 1 -0.000049104 -0.000019232 0.000047851 12 1 -0.000157725 0.000048621 -0.000033375 13 6 -0.000529850 0.000841726 0.001155841 14 6 0.000034429 -0.000166441 -0.000493912 15 1 0.000043594 -0.000010504 -0.000012632 16 1 0.000049925 -0.000015362 0.000002456 17 1 -0.000066495 0.000023608 -0.000039285 18 8 0.000075314 0.000253261 -0.000261376 19 8 -0.000149233 0.000418901 -0.000055193 20 6 0.000169812 -0.000364712 -0.000207812 21 1 -0.000156748 0.000014968 -0.000013606 22 1 0.000024645 0.000009036 0.000010904 23 1 -0.000002941 -0.000077209 0.000008741 24 1 -0.000202681 0.000258055 -0.000029680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181703 RMS 0.000325761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180312 RMS 0.000136680 Search for a saddle point. Step number 51 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05811 -0.00001 0.00062 0.00307 0.00483 Eigenvalues --- 0.00608 0.00771 0.01044 0.01092 0.01218 Eigenvalues --- 0.01377 0.01613 0.01800 0.01827 0.02030 Eigenvalues --- 0.02374 0.02589 0.02938 0.02956 0.02986 Eigenvalues --- 0.03243 0.03283 0.03289 0.03701 0.03811 Eigenvalues --- 0.04012 0.04237 0.04605 0.04661 0.04946 Eigenvalues --- 0.05212 0.05719 0.06016 0.06332 0.06973 Eigenvalues --- 0.07491 0.08014 0.09726 0.10121 0.10672 Eigenvalues --- 0.12710 0.14542 0.19537 0.20379 0.22294 Eigenvalues --- 0.23341 0.23634 0.24044 0.25067 0.25231 Eigenvalues --- 0.25582 0.26125 0.26202 0.26458 0.26532 Eigenvalues --- 0.27460 0.28458 0.29078 0.30432 0.31743 Eigenvalues --- 0.33292 0.33305 0.35338 0.39794 0.45848 Eigenvalues --- 0.58237 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82372 -0.16577 -0.13180 0.11809 -0.11123 D79 D6 D70 R14 A57 1 -0.11074 0.09366 0.09342 -0.08992 -0.08738 RFO step: Lambda0=1.355030639D-07 Lambda=-1.64137723D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.05458557 RMS(Int)= 0.00190442 Iteration 2 RMS(Cart)= 0.00209300 RMS(Int)= 0.00074098 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00074098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81896 0.00010 0.00000 -0.00107 -0.00176 2.81719 R2 2.90590 0.00001 0.00000 0.00357 0.00239 2.90829 R3 2.09906 -0.00017 0.00000 -0.00107 -0.00108 2.09798 R4 2.10306 -0.00003 0.00000 -0.00011 -0.00011 2.10295 R5 4.10963 0.00009 0.00000 -0.00189 -0.00126 4.10837 R6 2.04989 -0.00002 0.00000 -0.00010 -0.00010 2.04979 R7 2.82276 0.00020 0.00000 0.00336 0.00316 2.82592 R8 2.83078 -0.00031 0.00000 -0.00150 -0.00118 2.82960 R9 6.53138 -0.00010 0.00000 0.19974 0.19867 6.73004 R10 2.05891 -0.00002 0.00000 -0.00035 -0.00035 2.05855 R11 2.52650 -0.00118 0.00000 -0.00753 -0.00646 2.52004 R12 2.10483 0.00028 0.00000 0.00340 0.00293 2.10776 R13 2.09427 -0.00002 0.00000 -0.00059 -0.00059 2.09368 R14 4.07470 0.00035 0.00000 -0.02312 -0.02267 4.05203 R15 5.61103 -0.00009 0.00000 -0.16858 -0.16815 5.44288 R16 2.62739 -0.00025 0.00000 -0.00110 -0.00145 2.62593 R17 2.66578 -0.00021 0.00000 -0.00028 0.00008 2.66586 R18 2.02561 0.00000 0.00000 0.00065 0.00065 2.02627 R19 2.62451 0.00000 0.00000 -0.00021 -0.00058 2.62393 R20 2.01309 -0.00005 0.00000 -0.00030 -0.00030 2.01279 R21 2.83426 0.00024 0.00000 0.00222 0.00317 2.83742 R22 2.05702 -0.00001 0.00000 0.00105 0.00105 2.05808 R23 2.09988 0.00000 0.00000 0.00033 0.00033 2.10021 R24 2.11004 0.00005 0.00000 -0.00074 -0.00074 2.10930 R25 2.74590 -0.00005 0.00000 0.00032 0.00096 2.74685 R26 2.75733 0.00004 0.00000 0.00126 0.00103 2.75836 R27 2.07360 0.00001 0.00000 -0.00014 -0.00014 2.07346 R28 2.07453 0.00029 0.00000 0.00186 0.00232 2.07685 A1 2.00264 -0.00025 0.00000 -0.00961 -0.01040 1.99224 A2 1.90213 0.00019 0.00000 0.00747 0.00595 1.90808 A3 1.88520 0.00017 0.00000 0.00463 0.00528 1.89048 A4 1.91068 0.00007 0.00000 -0.00021 0.00120 1.91188 A5 1.90598 -0.00001 0.00000 -0.00134 -0.00150 1.90448 A6 1.85108 -0.00016 0.00000 -0.00021 0.00024 1.85132 A7 1.84791 0.00011 0.00000 0.00290 0.00223 1.85014 A8 2.02468 -0.00003 0.00000 -0.00153 -0.00151 2.02317 A9 2.08344 -0.00002 0.00000 0.00552 0.00466 2.08810 A10 1.53180 -0.00002 0.00000 -0.00707 -0.00697 1.52484 A11 1.80877 -0.00012 0.00000 -0.00081 -0.00004 1.80874 A12 2.04014 0.00006 0.00000 -0.00211 -0.00130 2.03883 A13 1.15963 0.00004 0.00000 -0.04246 -0.04310 1.11653 A14 2.00327 -0.00003 0.00000 0.00401 0.00627 2.00954 A15 2.16073 0.00007 0.00000 -0.00855 -0.01082 2.14990 A16 2.17640 -0.00003 0.00000 0.06829 0.06798 2.24438 A17 1.41330 -0.00001 0.00000 -0.02118 -0.02097 1.39233 A18 2.11906 -0.00003 0.00000 0.00448 0.00448 2.12354 A19 1.98762 0.00015 0.00000 -0.00856 -0.00969 1.97792 A20 1.90589 0.00013 0.00000 0.00850 0.00722 1.91310 A21 1.91007 -0.00011 0.00000 -0.00087 -0.00020 1.90988 A22 1.89424 -0.00019 0.00000 -0.00414 -0.00243 1.89181 A23 1.91810 -0.00011 0.00000 0.00442 0.00476 1.92285 A24 1.84219 0.00013 0.00000 0.00144 0.00116 1.84335 A25 2.49508 -0.00032 0.00000 -0.05125 -0.05340 2.44168 A26 1.97366 -0.00018 0.00000 -0.01124 -0.01502 1.95864 A27 1.83193 0.00001 0.00000 -0.00177 -0.00244 1.82949 A28 1.78781 -0.00006 0.00000 0.00378 0.00331 1.79113 A29 1.55428 0.00003 0.00000 0.00172 0.00270 1.55699 A30 1.89816 0.00002 0.00000 -0.00023 0.00016 1.89832 A31 2.31383 -0.00003 0.00000 -0.00015 -0.00073 2.31309 A32 1.95477 0.00002 0.00000 -0.00125 -0.00105 1.95373 A33 1.73953 -0.00001 0.00000 -0.01297 -0.01413 1.72540 A34 1.83604 -0.00004 0.00000 -0.03804 -0.03812 1.79792 A35 1.08724 0.00005 0.00000 0.04765 0.04815 1.13539 A36 1.92805 0.00011 0.00000 0.00213 0.00208 1.93013 A37 2.35314 0.00004 0.00000 0.00294 0.00222 2.35536 A38 1.99223 -0.00015 0.00000 -0.00416 -0.00350 1.98873 A39 2.15634 0.00026 0.00000 0.00568 0.00491 2.16125 A40 2.12370 -0.00014 0.00000 -0.00029 0.00009 2.12379 A41 2.00304 -0.00012 0.00000 -0.00534 -0.00496 1.99808 A42 1.99747 -0.00025 0.00000 0.00331 0.00122 1.99869 A43 1.92973 0.00011 0.00000 -0.00082 -0.00018 1.92955 A44 1.89548 0.00006 0.00000 0.00170 0.00224 1.89772 A45 1.90920 0.00009 0.00000 -0.00497 -0.00446 1.90474 A46 1.89235 0.00005 0.00000 0.00123 0.00203 1.89438 A47 1.83183 -0.00005 0.00000 -0.00066 -0.00093 1.83091 A48 1.86787 0.00002 0.00000 -0.00078 -0.00148 1.86640 A49 1.86549 -0.00014 0.00000 -0.00213 -0.00202 1.86346 A50 1.85937 0.00000 0.00000 0.00104 0.00118 1.86055 A51 1.89042 -0.00004 0.00000 -0.00022 0.00021 1.89062 A52 1.89606 0.00017 0.00000 0.00003 -0.00066 1.89540 A53 1.89016 -0.00001 0.00000 0.00123 0.00097 1.89114 A54 1.88771 -0.00010 0.00000 -0.00402 -0.00409 1.88362 A55 2.03281 -0.00002 0.00000 0.00192 0.00235 2.03516 A56 0.90326 0.00014 0.00000 0.04582 0.04612 0.94938 A57 1.89700 0.00008 0.00000 0.01304 0.01104 1.90804 A58 1.60160 -0.00004 0.00000 0.01492 0.01490 1.61650 D1 -1.36866 0.00006 0.00000 -0.01279 -0.01304 -1.38169 D2 -3.03325 0.00003 0.00000 -0.00558 -0.00560 -3.03885 D3 0.65922 -0.00002 0.00000 -0.00834 -0.00857 0.65065 D4 0.78060 0.00012 0.00000 -0.01412 -0.01428 0.76632 D5 -0.88400 0.00009 0.00000 -0.00691 -0.00685 -0.89084 D6 2.80847 0.00004 0.00000 -0.00967 -0.00982 2.79865 D7 2.78428 0.00011 0.00000 -0.00805 -0.00805 2.77623 D8 1.11968 0.00009 0.00000 -0.00084 -0.00061 1.11907 D9 -1.47104 0.00004 0.00000 -0.00360 -0.00358 -1.47462 D10 -0.56055 -0.00009 0.00000 -0.08434 -0.08450 -0.64504 D11 1.55973 -0.00013 0.00000 -0.08926 -0.08895 1.47078 D12 -2.71489 0.00004 0.00000 -0.08332 -0.08365 -2.79855 D13 -2.70521 -0.00021 0.00000 -0.08708 -0.08578 -2.79099 D14 -0.58493 -0.00025 0.00000 -0.09201 -0.09024 -0.67517 D15 1.42363 -0.00008 0.00000 -0.08607 -0.08494 1.33869 D16 1.55839 -0.00004 0.00000 -0.08596 -0.08590 1.47250 D17 -2.60452 -0.00009 0.00000 -0.09089 -0.09035 -2.69487 D18 -0.59595 0.00008 0.00000 -0.08495 -0.08505 -0.68101 D19 -1.29766 0.00031 0.00000 -0.06825 -0.06693 -1.36458 D20 0.90559 0.00017 0.00000 -0.07538 -0.07513 0.83045 D21 2.95986 0.00010 0.00000 -0.07719 -0.07615 2.88370 D22 0.96657 0.00003 0.00000 0.06197 0.06245 1.02902 D23 -1.01547 0.00003 0.00000 0.06139 0.06187 -0.95360 D24 -2.97609 0.00001 0.00000 0.06200 0.06206 -2.91403 D25 2.99865 0.00001 0.00000 0.05855 0.05901 3.05766 D26 1.01661 0.00001 0.00000 0.05797 0.05843 1.07504 D27 -0.94401 -0.00001 0.00000 0.05859 0.05862 -0.88539 D28 -1.23990 0.00006 0.00000 0.05453 0.05592 -1.18398 D29 3.06124 0.00006 0.00000 0.05394 0.05534 3.11658 D30 1.10063 0.00004 0.00000 0.05456 0.05553 1.15615 D31 -0.41263 0.00002 0.00000 0.09136 0.09131 -0.32132 D32 -2.57788 0.00001 0.00000 0.09614 0.09647 -2.48141 D33 1.70422 -0.00003 0.00000 0.09641 0.09641 1.80063 D34 1.63567 0.00006 0.00000 0.09757 0.09678 1.73246 D35 -0.52958 0.00005 0.00000 0.10235 0.10195 -0.42762 D36 -2.53066 0.00001 0.00000 0.10262 0.10189 -2.42877 D37 -2.99859 0.00000 0.00000 0.08837 0.08835 -2.91025 D38 1.11934 -0.00002 0.00000 0.09316 0.09352 1.21286 D39 -0.88174 -0.00006 0.00000 0.09343 0.09345 -0.78829 D40 1.31738 0.00011 0.00000 0.02926 0.02881 1.34619 D41 -0.80935 -0.00002 0.00000 0.02711 0.02778 -0.78157 D42 -2.81582 -0.00001 0.00000 0.02532 0.02519 -2.79064 D43 -2.89126 0.00009 0.00000 0.09313 0.09273 -2.79853 D44 1.26520 -0.00004 0.00000 0.09099 0.09171 1.35690 D45 -0.74128 -0.00003 0.00000 0.08919 0.08911 -0.65217 D46 0.26764 0.00014 0.00000 0.09674 0.09654 0.36418 D47 -1.85909 0.00000 0.00000 0.09459 0.09552 -1.76357 D48 2.41762 0.00001 0.00000 0.09280 0.09292 2.51054 D49 -1.38071 0.00001 0.00000 0.02523 0.02432 -1.35639 D50 0.61678 0.00011 0.00000 0.01084 0.01055 0.62733 D51 2.53039 -0.00003 0.00000 0.02845 0.02737 2.55776 D52 3.07462 0.00002 0.00000 0.06412 0.06456 3.13918 D53 -1.21107 0.00012 0.00000 0.04974 0.05079 -1.16028 D54 0.70254 -0.00002 0.00000 0.06735 0.06761 0.77015 D55 0.94294 0.00007 0.00000 0.05687 0.05665 0.99959 D56 2.94044 0.00017 0.00000 0.04248 0.04288 2.98332 D57 -1.42913 0.00003 0.00000 0.06010 0.05970 -1.36944 D58 -0.02662 -0.00001 0.00000 -0.00856 -0.00841 -0.03503 D59 3.13191 -0.00005 0.00000 -0.01238 -0.01246 3.11945 D60 -0.96225 -0.00002 0.00000 0.06455 0.06493 -0.89732 D61 2.19628 -0.00006 0.00000 0.06073 0.06088 2.25716 D62 3.13339 0.00003 0.00000 -0.00470 -0.00437 3.12902 D63 0.00873 -0.00001 0.00000 -0.00852 -0.00841 0.00031 D64 0.28563 0.00000 0.00000 0.10584 0.10645 0.39209 D65 2.46156 0.00015 0.00000 0.09801 0.09749 2.55905 D66 -1.76619 0.00000 0.00000 0.10187 0.10244 -1.66375 D67 -0.58308 -0.00008 0.00000 0.09996 0.09858 -0.48450 D68 0.76052 -0.00012 0.00000 0.13322 0.13306 0.89358 D69 -0.01998 0.00009 0.00000 -0.08707 -0.08811 -0.10809 D70 -1.98483 0.00000 0.00000 -0.07808 -0.07807 -2.06290 D71 0.12672 0.00004 0.00000 -0.05401 -0.05330 0.07342 D72 -1.79890 0.00005 0.00000 -0.00632 -0.00525 -1.80415 D73 1.17895 0.00008 0.00000 0.00080 0.00120 1.18014 D74 2.02972 -0.00002 0.00000 -0.05063 -0.05060 1.97912 D75 0.10409 -0.00001 0.00000 -0.00295 -0.00254 0.10155 D76 3.08194 0.00002 0.00000 0.00417 0.00390 3.08584 D77 -1.66823 0.00000 0.00000 -0.05463 -0.05440 -1.72263 D78 2.68933 0.00001 0.00000 -0.00695 -0.00634 2.68298 D79 -0.61601 0.00004 0.00000 0.00017 0.00010 -0.61591 D80 1.83570 -0.00003 0.00000 -0.00413 -0.00521 1.83049 D81 -0.09703 -0.00003 0.00000 -0.00376 -0.00403 -0.10105 D82 -2.80578 -0.00002 0.00000 -0.00095 -0.00109 -2.80687 D83 -1.92868 0.00003 0.00000 0.04037 0.04093 -1.88774 D84 -0.06664 0.00004 0.00000 0.00853 0.00821 -0.05843 D85 -3.08118 0.00001 0.00000 0.00242 0.00276 -3.07842 D86 0.08534 -0.00005 0.00000 -0.08792 -0.08800 -0.00266 D87 2.26150 -0.00002 0.00000 -0.09051 -0.09087 2.17062 D88 -2.03324 0.00000 0.00000 -0.09322 -0.09321 -2.12644 D89 -3.07213 -0.00002 0.00000 -0.08430 -0.08417 3.12688 D90 -0.89597 0.00001 0.00000 -0.08689 -0.08705 -0.98302 D91 1.09248 0.00003 0.00000 -0.08960 -0.08939 1.00310 D92 0.05568 0.00005 0.00000 0.00881 0.00888 0.06455 D93 2.08567 0.00002 0.00000 0.01066 0.01072 2.09640 D94 -1.97427 0.00009 0.00000 0.01294 0.01336 -1.96091 D95 0.00538 -0.00006 0.00000 -0.01062 -0.01048 -0.00511 D96 -2.02479 -0.00001 0.00000 -0.01151 -0.01182 -2.03661 D97 2.04090 0.00009 0.00000 -0.01205 -0.01267 2.02823 D98 0.72025 -0.00019 0.00000 -0.06219 -0.06325 0.65700 D99 1.59211 -0.00008 0.00000 -0.00953 -0.00975 1.58236 D100 -1.29137 -0.00022 0.00000 -0.06131 -0.06215 -1.35352 D101 -0.41950 -0.00011 0.00000 -0.00864 -0.00865 -0.42815 D102 2.85954 -0.00012 0.00000 -0.06109 -0.06182 2.79772 D103 -2.55178 0.00000 0.00000 -0.00842 -0.00832 -2.56010 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.227255 0.001800 NO RMS Displacement 0.054816 0.001200 NO Predicted change in Energy=-1.241192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741118 -0.466342 1.387458 2 6 0 0.976077 -1.116258 0.066522 3 6 0 1.848446 1.600927 0.420081 4 6 0 0.803742 1.070991 1.352739 5 1 0 -0.243694 -0.789009 1.785683 6 1 0 1.502783 -0.846049 2.104456 7 1 0 -0.186284 1.479068 1.040666 8 1 0 0.975513 1.456051 2.377300 9 6 0 -0.897202 -0.951217 -1.024398 10 6 0 -1.145810 0.413888 -1.099405 11 1 0 2.154939 2.629769 0.605036 12 1 0 0.840827 -2.192083 0.036693 13 6 0 2.359287 0.888023 -0.584487 14 6 0 1.983929 -0.536683 -0.874004 15 1 0 1.627287 -0.613304 -1.923818 16 1 0 2.908204 -1.161459 -0.838490 17 1 0 3.104005 1.304944 -1.261010 18 8 0 -1.824449 -1.533161 -0.134641 19 8 0 -2.126329 0.782427 -0.187948 20 6 0 -2.584632 -0.444399 0.456622 21 1 0 -0.685738 1.236426 -1.595639 22 1 0 -0.527001 -1.660827 -1.737934 23 1 0 -3.643874 -0.589415 0.209878 24 1 0 -2.332300 -0.380094 1.524349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490794 0.000000 3 C 2.536848 2.875609 0.000000 4 C 1.538999 2.543248 1.497361 0.000000 5 H 1.110203 2.133177 3.457414 2.178110 0.000000 6 H 1.112833 2.122170 2.990701 2.174575 1.776246 7 H 2.182879 3.005954 2.130751 1.115378 2.387995 8 H 2.174930 3.457812 2.147954 1.107927 2.622359 9 C 2.955714 2.174056 4.017280 3.554337 2.889626 10 C 3.243423 2.864112 3.561386 3.200866 3.253385 11 H 3.492417 3.963891 1.089340 2.194216 4.339978 12 H 2.193784 1.084703 3.943248 3.518664 2.490737 13 C 2.888139 2.520760 1.333547 2.491193 3.899443 14 C 2.581422 1.495414 2.502477 2.989287 3.478492 15 H 3.430953 2.153716 3.231964 3.775036 4.158346 16 H 3.183440 2.134058 3.215255 3.770155 4.118187 17 H 3.966746 3.486064 2.118986 3.489645 4.987391 18 O 3.168125 2.838524 4.860080 3.987642 2.596188 19 O 3.501940 3.646187 4.103472 3.322996 3.147848 20 C 3.453629 3.644478 4.882302 3.818444 2.713882 21 H 3.719436 3.325587 3.258539 3.307393 3.966249 22 H 3.578128 2.410780 4.575896 4.334278 3.640908 23 H 4.542026 4.652103 5.916703 4.883070 3.752896 24 H 3.077674 3.689519 4.756311 3.459748 2.144244 6 7 8 9 10 6 H 0.000000 7 H 3.064436 0.000000 8 H 2.377418 1.771127 0.000000 9 C 3.944707 3.267442 4.568757 0.000000 10 C 4.343640 2.575889 4.203997 1.389584 0.000000 11 H 3.841208 2.644846 2.430962 4.979365 4.325528 12 H 2.554533 3.942115 4.336526 2.384619 3.468217 13 C 3.312253 3.077399 3.318082 3.765773 3.574304 14 C 3.032892 3.526902 3.944473 2.914682 3.278667 15 H 4.036912 4.056504 4.817328 2.701146 3.069992 16 H 3.276526 4.481011 4.574708 3.815740 4.357157 17 H 4.303143 4.019208 4.217891 4.599555 4.345230 18 O 4.068925 3.624701 4.804687 1.410713 2.276471 19 O 4.591024 2.399703 4.081138 2.283840 1.388522 20 C 4.425341 3.129362 4.469379 2.301674 2.286501 21 H 4.776717 2.694148 4.311871 2.270862 1.065120 22 H 4.421295 4.206620 5.376581 1.072255 2.257230 23 H 5.490298 4.113850 5.497307 3.032911 2.993521 24 H 3.906597 2.880247 3.878219 2.980234 2.987014 11 12 13 14 15 11 H 0.000000 12 H 5.029926 0.000000 13 C 2.119057 3.489791 0.000000 14 C 3.499032 2.208257 1.501500 0.000000 15 H 4.146208 2.637169 2.140938 1.111383 0.000000 16 H 4.126086 2.470258 2.136868 1.116194 1.766113 17 H 2.477502 4.362935 1.089087 2.189962 2.509917 18 O 5.806258 2.750860 4.854703 4.005417 3.995218 19 O 4.729773 4.207397 4.504347 4.370921 4.364739 20 C 5.651201 3.868399 5.225093 4.759289 4.841001 21 H 3.854066 4.092625 3.227382 3.285087 2.979814 22 H 5.575978 2.302713 4.019669 2.883547 2.402668 23 H 6.644211 4.765615 6.233120 5.731470 5.686684 24 H 5.480851 3.945270 5.297764 4.940288 5.255718 16 17 18 19 20 16 H 0.000000 17 H 2.509981 0.000000 18 O 4.799121 5.797689 0.000000 19 O 5.435846 5.364781 2.335792 0.000000 20 C 5.688825 6.194437 1.453573 1.459662 0.000000 21 H 4.386291 3.805105 3.331934 2.064706 3.262322 22 H 3.585945 4.712479 2.066451 3.306025 3.244938 23 H 6.660033 7.161423 2.078379 2.084025 1.097227 24 H 5.801415 6.336481 2.083200 2.079866 1.099022 21 22 23 24 21 H 0.000000 22 H 2.905085 0.000000 23 H 3.917162 3.828420 0.000000 24 H 3.880545 3.942318 1.868656 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683701 0.299382 1.454501 2 6 0 0.687705 -1.031846 0.783471 3 6 0 2.242418 1.085752 -0.386048 4 6 0 1.137256 1.460641 0.552123 5 1 0 -0.333116 0.509689 1.847445 6 1 0 1.352122 0.245383 2.342587 7 1 0 0.272805 1.826131 -0.050544 8 1 0 1.445425 2.318280 1.182194 9 6 0 -1.125022 -1.104699 -0.414540 10 6 0 -1.017897 -0.028604 -1.287173 11 1 0 2.810264 1.922917 -0.790236 12 1 0 0.279733 -1.854832 1.360388 13 6 0 2.510067 -0.173966 -0.732203 14 6 0 1.769690 -1.364141 -0.193848 15 1 0 1.361105 -1.953573 -1.042849 16 1 0 2.503300 -2.044356 0.301140 17 1 0 3.307436 -0.417557 -1.432900 18 8 0 -2.131939 -0.822616 0.532381 19 8 0 -1.831387 1.018025 -0.873902 20 6 0 -2.561423 0.546264 0.298746 21 1 0 -0.383620 0.214777 -2.107502 22 1 0 -0.979974 -2.159302 -0.543010 23 1 0 -3.631888 0.535654 0.058126 24 1 0 -2.255957 1.160815 1.157155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9448908 0.8559254 0.7933395 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 380.9826869466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.017056 -0.000451 0.003244 Ang= 1.99 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0381 S= 0.6349 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.401811292124E-01 A.U. after 21 cycles NFock= 20 Conv=0.36D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0378 S= 0.6348 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0378, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000442694 0.001476656 -0.000615481 2 6 0.000504314 -0.000578615 -0.000618689 3 6 -0.001369868 0.001267635 0.002104931 4 6 -0.000584306 -0.000222929 0.001222202 5 1 0.000587740 0.000034722 0.000944512 6 1 0.000002761 -0.000065376 -0.000189576 7 1 0.000393686 -0.000499875 0.000048935 8 1 -0.000024341 -0.000094440 -0.000061938 9 6 -0.000486171 -0.000634592 0.000016569 10 6 0.000210809 0.000785492 -0.000303267 11 1 -0.000221822 -0.000046723 0.000011452 12 1 0.000120236 -0.000103761 -0.000010973 13 6 0.001778542 -0.001872069 -0.003140834 14 6 -0.000218385 0.000246508 0.000494606 15 1 -0.000005538 -0.000043262 0.000025643 16 1 -0.000103295 0.000138637 0.000129793 17 1 0.000121385 -0.000027725 0.000069889 18 8 -0.000058355 0.000807745 -0.000273516 19 8 -0.000193677 -0.000376087 0.000057453 20 6 0.000239586 -0.000221927 0.000488634 21 1 0.000037301 0.000005339 -0.000160016 22 1 0.000117867 0.000061484 0.000134066 23 1 0.000134096 -0.000043339 0.000017524 24 1 -0.000539873 0.000006505 -0.000391920 ------------------------------------------------------------------- Cartesian Forces: Max 0.003140834 RMS 0.000701558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003291062 RMS 0.000296662 Search for a saddle point. Step number 52 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05798 0.00025 0.00062 0.00309 0.00480 Eigenvalues --- 0.00605 0.00777 0.01047 0.01087 0.01221 Eigenvalues --- 0.01372 0.01608 0.01790 0.01830 0.02031 Eigenvalues --- 0.02370 0.02586 0.02933 0.02952 0.02980 Eigenvalues --- 0.03234 0.03278 0.03290 0.03688 0.03808 Eigenvalues --- 0.04009 0.04238 0.04578 0.04657 0.04949 Eigenvalues --- 0.05186 0.05696 0.06010 0.06331 0.06972 Eigenvalues --- 0.07435 0.08004 0.09594 0.10127 0.10675 Eigenvalues --- 0.12607 0.14529 0.19486 0.20333 0.22270 Eigenvalues --- 0.23297 0.23529 0.24048 0.25051 0.25223 Eigenvalues --- 0.25572 0.26119 0.26199 0.26434 0.26528 Eigenvalues --- 0.27447 0.28450 0.29038 0.30411 0.31673 Eigenvalues --- 0.33057 0.33243 0.35054 0.39649 0.45783 Eigenvalues --- 0.58156 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82351 -0.16856 -0.13122 0.11840 -0.11137 D79 D70 D6 A57 R14 1 -0.11073 0.09467 0.09263 -0.08958 -0.08864 RFO step: Lambda0=2.928139666D-07 Lambda=-8.52742950D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01566169 RMS(Int)= 0.00014604 Iteration 2 RMS(Cart)= 0.00016488 RMS(Int)= 0.00005811 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81719 0.00077 0.00000 0.00170 0.00163 2.81882 R2 2.90829 -0.00069 0.00000 -0.00172 -0.00183 2.90646 R3 2.09798 0.00011 0.00000 0.00046 0.00044 2.09842 R4 2.10295 -0.00010 0.00000 0.00051 0.00051 2.10346 R5 4.10837 0.00028 0.00000 0.00000 0.00004 4.10841 R6 2.04979 0.00009 0.00000 0.00011 0.00011 2.04991 R7 2.82592 -0.00018 0.00000 -0.00119 -0.00121 2.82471 R8 2.82960 0.00039 0.00000 0.00131 0.00134 2.83094 R9 6.73004 -0.00005 0.00000 -0.05889 -0.05897 6.67107 R10 2.05855 -0.00010 0.00000 -0.00052 -0.00052 2.05804 R11 2.52004 0.00329 0.00000 0.00500 0.00510 2.52513 R12 2.10776 -0.00048 0.00000 -0.00216 -0.00217 2.10558 R13 2.09368 -0.00009 0.00000 -0.00034 -0.00034 2.09334 R14 4.05203 0.00036 0.00000 0.01811 0.01812 4.07015 R15 5.44288 -0.00018 0.00000 0.03992 0.03998 5.48286 R16 2.62593 0.00041 0.00000 0.00295 0.00291 2.62884 R17 2.66586 -0.00027 0.00000 -0.00056 -0.00054 2.66532 R18 2.02627 -0.00009 0.00000 -0.00041 -0.00041 2.02586 R19 2.62393 0.00022 0.00000 0.00001 0.00000 2.62393 R20 2.01279 0.00009 0.00000 -0.00007 -0.00007 2.01272 R21 2.83742 -0.00051 0.00000 -0.00309 -0.00301 2.83442 R22 2.05808 0.00003 0.00000 -0.00092 -0.00092 2.05716 R23 2.10021 -0.00002 0.00000 0.00004 0.00004 2.10025 R24 2.10930 -0.00016 0.00000 0.00006 0.00006 2.10936 R25 2.74685 -0.00032 0.00000 -0.00077 -0.00072 2.74613 R26 2.75836 0.00000 0.00000 -0.00049 -0.00050 2.75786 R27 2.07346 -0.00013 0.00000 -0.00005 -0.00005 2.07341 R28 2.07685 -0.00017 0.00000 -0.00183 -0.00178 2.07507 A1 1.99224 0.00040 0.00000 0.00434 0.00428 1.99652 A2 1.90808 -0.00005 0.00000 0.00057 0.00052 1.90860 A3 1.89048 -0.00023 0.00000 -0.00484 -0.00479 1.88570 A4 1.91188 -0.00007 0.00000 0.00077 0.00080 1.91268 A5 1.90448 -0.00003 0.00000 0.00066 0.00065 1.90513 A6 1.85132 -0.00005 0.00000 -0.00202 -0.00199 1.84933 A7 1.85014 -0.00019 0.00000 0.00006 0.00000 1.85014 A8 2.02317 0.00000 0.00000 0.00019 0.00019 2.02336 A9 2.08810 0.00017 0.00000 -0.00244 -0.00251 2.08559 A10 1.52484 0.00017 0.00000 0.00562 0.00562 1.53046 A11 1.80874 0.00003 0.00000 -0.00014 -0.00009 1.80865 A12 2.03883 -0.00018 0.00000 -0.00037 -0.00030 2.03853 A13 1.11653 0.00016 0.00000 0.01391 0.01386 1.13038 A14 2.00954 -0.00014 0.00000 -0.00361 -0.00339 2.00615 A15 2.14990 0.00012 0.00000 0.00573 0.00551 2.15541 A16 2.24438 -0.00011 0.00000 -0.02111 -0.02115 2.22323 A17 1.39233 0.00003 0.00000 0.00806 0.00807 1.40040 A18 2.12354 0.00001 0.00000 -0.00208 -0.00207 2.12147 A19 1.97792 -0.00023 0.00000 0.00103 0.00094 1.97887 A20 1.91310 0.00003 0.00000 -0.00318 -0.00329 1.90981 A21 1.90988 0.00009 0.00000 0.00087 0.00091 1.91079 A22 1.89181 -0.00001 0.00000 0.00055 0.00067 1.89248 A23 1.92285 0.00012 0.00000 -0.00022 -0.00020 1.92265 A24 1.84335 0.00003 0.00000 0.00090 0.00092 1.84428 A25 2.44168 -0.00014 0.00000 0.00642 0.00621 2.44789 A26 1.95864 0.00019 0.00000 0.00858 0.00832 1.96697 A27 1.82949 0.00001 0.00000 0.00267 0.00262 1.83212 A28 1.79113 0.00012 0.00000 0.00057 0.00052 1.79165 A29 1.55699 -0.00013 0.00000 -0.00350 -0.00342 1.55357 A30 1.89832 -0.00017 0.00000 -0.00096 -0.00094 1.89738 A31 2.31309 0.00011 0.00000 0.00028 0.00025 2.31334 A32 1.95373 0.00008 0.00000 0.00094 0.00096 1.95468 A33 1.72540 0.00000 0.00000 0.00260 0.00249 1.72789 A34 1.79792 -0.00006 0.00000 0.01158 0.01159 1.80951 A35 1.13539 0.00014 0.00000 -0.01080 -0.01075 1.12464 A36 1.93013 -0.00023 0.00000 -0.00148 -0.00148 1.92865 A37 2.35536 0.00010 0.00000 -0.00046 -0.00051 2.35485 A38 1.98873 0.00013 0.00000 0.00200 0.00204 1.99077 A39 2.16125 -0.00076 0.00000 -0.00369 -0.00374 2.15751 A40 2.12379 0.00037 0.00000 -0.00013 -0.00011 2.12368 A41 1.99808 0.00039 0.00000 0.00378 0.00380 2.00189 A42 1.99869 0.00036 0.00000 0.00197 0.00180 2.00049 A43 1.92955 -0.00012 0.00000 -0.00049 -0.00045 1.92910 A44 1.89772 -0.00013 0.00000 -0.00164 -0.00159 1.89613 A45 1.90474 -0.00005 0.00000 0.00077 0.00080 1.90554 A46 1.89438 -0.00018 0.00000 -0.00132 -0.00124 1.89314 A47 1.83091 0.00009 0.00000 0.00056 0.00053 1.83144 A48 1.86640 0.00042 0.00000 0.00164 0.00160 1.86799 A49 1.86346 0.00017 0.00000 0.00166 0.00166 1.86513 A50 1.86055 -0.00020 0.00000 -0.00116 -0.00116 1.85940 A51 1.89062 -0.00002 0.00000 -0.00068 -0.00066 1.88996 A52 1.89540 0.00017 0.00000 0.00165 0.00160 1.89700 A53 1.89114 -0.00001 0.00000 -0.00062 -0.00062 1.89051 A54 1.88362 0.00013 0.00000 0.00262 0.00261 1.88623 A55 2.03516 -0.00008 0.00000 -0.00180 -0.00177 2.03340 A56 0.94938 -0.00018 0.00000 -0.01189 -0.01188 0.93750 A57 1.90804 -0.00001 0.00000 0.00019 0.00005 1.90809 A58 1.61650 0.00006 0.00000 -0.00437 -0.00436 1.61214 D1 -1.38169 0.00013 0.00000 0.00688 0.00685 -1.37484 D2 -3.03885 0.00003 0.00000 0.00028 0.00026 -3.03859 D3 0.65065 0.00011 0.00000 0.00528 0.00523 0.65588 D4 0.76632 0.00028 0.00000 0.01141 0.01135 0.77767 D5 -0.89084 0.00018 0.00000 0.00480 0.00476 -0.88608 D6 2.79865 0.00027 0.00000 0.00980 0.00973 2.80839 D7 2.77623 0.00007 0.00000 0.00669 0.00668 2.78291 D8 1.11907 -0.00003 0.00000 0.00008 0.00009 1.11916 D9 -1.47462 0.00005 0.00000 0.00508 0.00506 -1.46956 D10 -0.64504 0.00011 0.00000 0.02305 0.02300 -0.62204 D11 1.47078 -0.00004 0.00000 0.02215 0.02214 1.49291 D12 -2.79855 0.00006 0.00000 0.02195 0.02191 -2.77664 D13 -2.79099 -0.00006 0.00000 0.01862 0.01864 -2.77235 D14 -0.67517 -0.00021 0.00000 0.01772 0.01777 -0.65740 D15 1.33869 -0.00011 0.00000 0.01752 0.01755 1.35624 D16 1.47250 0.00006 0.00000 0.02024 0.02022 1.49271 D17 -2.69487 -0.00009 0.00000 0.01934 0.01935 -2.67552 D18 -0.68101 0.00001 0.00000 0.01914 0.01913 -0.66188 D19 -1.36458 -0.00015 0.00000 0.01984 0.01993 -1.34466 D20 0.83045 0.00028 0.00000 0.02625 0.02626 0.85671 D21 2.88370 0.00018 0.00000 0.02631 0.02633 2.91003 D22 1.02902 -0.00008 0.00000 -0.01855 -0.01853 1.01050 D23 -0.95360 0.00005 0.00000 -0.01868 -0.01864 -0.97225 D24 -2.91403 -0.00001 0.00000 -0.01886 -0.01886 -2.93288 D25 3.05766 -0.00004 0.00000 -0.01667 -0.01665 3.04101 D26 1.07504 0.00009 0.00000 -0.01680 -0.01677 1.05826 D27 -0.88539 0.00003 0.00000 -0.01698 -0.01698 -0.90237 D28 -1.18398 -0.00019 0.00000 -0.01567 -0.01557 -1.19955 D29 3.11658 -0.00005 0.00000 -0.01580 -0.01568 3.10089 D30 1.15615 -0.00011 0.00000 -0.01598 -0.01590 1.14026 D31 -0.32132 0.00010 0.00000 -0.02681 -0.02684 -0.34816 D32 -2.48141 -0.00001 0.00000 -0.02894 -0.02891 -2.51032 D33 1.80063 0.00002 0.00000 -0.02841 -0.02841 1.77223 D34 1.73246 -0.00004 0.00000 -0.02824 -0.02833 1.70412 D35 -0.42762 -0.00014 0.00000 -0.03037 -0.03040 -0.45803 D36 -2.42877 -0.00011 0.00000 -0.02983 -0.02990 -2.45867 D37 -2.91025 0.00012 0.00000 -0.02193 -0.02197 -2.93222 D38 1.21286 0.00002 0.00000 -0.02406 -0.02404 1.18881 D39 -0.78829 0.00005 0.00000 -0.02353 -0.02354 -0.81183 D40 1.34619 -0.00004 0.00000 -0.00691 -0.00692 1.33927 D41 -0.78157 0.00009 0.00000 -0.00393 -0.00383 -0.78540 D42 -2.79064 -0.00001 0.00000 -0.00520 -0.00520 -2.79584 D43 -2.79853 -0.00009 0.00000 -0.02654 -0.02656 -2.82509 D44 1.35690 0.00004 0.00000 -0.02356 -0.02347 1.33343 D45 -0.65217 -0.00005 0.00000 -0.02483 -0.02484 -0.67701 D46 0.36418 -0.00015 0.00000 -0.02919 -0.02921 0.33497 D47 -1.76357 -0.00002 0.00000 -0.02621 -0.02613 -1.78970 D48 2.51054 -0.00011 0.00000 -0.02748 -0.02750 2.48305 D49 -1.35639 0.00011 0.00000 -0.00630 -0.00639 -1.36278 D50 0.62733 -0.00015 0.00000 -0.00390 -0.00395 0.62338 D51 2.55776 0.00003 0.00000 -0.00722 -0.00732 2.55044 D52 3.13918 0.00015 0.00000 -0.01826 -0.01821 3.12097 D53 -1.16028 -0.00011 0.00000 -0.01585 -0.01577 -1.17605 D54 0.77015 0.00007 0.00000 -0.01917 -0.01914 0.75101 D55 0.99959 0.00013 0.00000 -0.01598 -0.01597 0.98363 D56 2.98332 -0.00013 0.00000 -0.01358 -0.01353 2.96979 D57 -1.36944 0.00005 0.00000 -0.01690 -0.01690 -1.38634 D58 -0.03503 0.00008 0.00000 0.00528 0.00534 -0.02969 D59 3.11945 0.00014 0.00000 0.00882 0.00884 3.12829 D60 -0.89732 -0.00009 0.00000 -0.01831 -0.01827 -0.91559 D61 2.25716 -0.00002 0.00000 -0.01478 -0.01477 2.24239 D62 3.12902 0.00001 0.00000 0.00247 0.00252 3.13154 D63 0.00031 0.00008 0.00000 0.00601 0.00602 0.00634 D64 0.39209 0.00013 0.00000 -0.02780 -0.02782 0.36427 D65 2.55905 -0.00015 0.00000 -0.02821 -0.02832 2.53073 D66 -1.66375 0.00000 0.00000 -0.02772 -0.02774 -1.69148 D67 -0.48450 -0.00015 0.00000 -0.02910 -0.02908 -0.51358 D68 0.89358 -0.00016 0.00000 -0.04095 -0.04093 0.85265 D69 -0.10809 0.00004 0.00000 0.02581 0.02584 -0.08225 D70 -2.06290 0.00005 0.00000 0.01943 0.01948 -2.04342 D71 0.07342 -0.00021 0.00000 0.01472 0.01478 0.08820 D72 -1.80415 -0.00008 0.00000 0.00119 0.00128 -1.80286 D73 1.18014 -0.00005 0.00000 0.00189 0.00193 1.18207 D74 1.97912 -0.00015 0.00000 0.01618 0.01618 1.99530 D75 0.10155 -0.00002 0.00000 0.00266 0.00268 0.10423 D76 3.08584 0.00002 0.00000 0.00336 0.00333 3.08917 D77 -1.72263 -0.00009 0.00000 0.01694 0.01696 -1.70568 D78 2.68298 0.00004 0.00000 0.00341 0.00346 2.68644 D79 -0.61591 0.00007 0.00000 0.00411 0.00411 -0.61180 D80 1.83049 -0.00007 0.00000 0.00032 0.00024 1.83072 D81 -0.10105 -0.00007 0.00000 -0.00257 -0.00258 -0.10364 D82 -2.80687 -0.00014 0.00000 -0.00308 -0.00309 -2.80996 D83 -1.88774 0.00016 0.00000 -0.00940 -0.00933 -1.89707 D84 -0.05843 0.00005 0.00000 -0.00179 -0.00181 -0.06024 D85 -3.07842 0.00002 0.00000 -0.00216 -0.00214 -3.08056 D86 -0.00266 0.00000 0.00000 0.02357 0.02358 0.02092 D87 2.17062 0.00007 0.00000 0.02498 0.02495 2.19557 D88 -2.12644 0.00005 0.00000 0.02534 0.02534 -2.10111 D89 3.12688 -0.00006 0.00000 0.02024 0.02027 -3.13603 D90 -0.98302 0.00001 0.00000 0.02165 0.02164 -0.96138 D91 1.00310 -0.00001 0.00000 0.02201 0.02203 1.02513 D92 0.06455 0.00010 0.00000 0.00147 0.00147 0.06602 D93 2.09640 -0.00003 0.00000 -0.00019 -0.00018 2.09622 D94 -1.96091 -0.00004 0.00000 -0.00180 -0.00176 -1.96267 D95 -0.00511 -0.00007 0.00000 0.00025 0.00026 -0.00485 D96 -2.03661 0.00007 0.00000 0.00195 0.00194 -2.03467 D97 2.02823 0.00008 0.00000 0.00286 0.00282 2.03104 D98 0.65700 0.00000 0.00000 0.01673 0.01670 0.67370 D99 1.58236 -0.00018 0.00000 0.00209 0.00206 1.58442 D100 -1.35352 0.00008 0.00000 0.01587 0.01586 -1.33765 D101 -0.42815 -0.00009 0.00000 0.00123 0.00122 -0.42693 D102 2.79772 0.00004 0.00000 0.01585 0.01584 2.81356 D103 -2.56010 -0.00013 0.00000 0.00122 0.00121 -2.55890 Item Value Threshold Converged? Maximum Force 0.003291 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.066911 0.001800 NO RMS Displacement 0.015658 0.001200 NO Predicted change in Energy=-4.394849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741469 -0.464876 1.389260 2 6 0 0.974416 -1.119374 0.069258 3 6 0 1.835540 1.601229 0.403016 4 6 0 0.809563 1.071318 1.357362 5 1 0 -0.243027 -0.785639 1.790436 6 1 0 1.503215 -0.849487 2.103974 7 1 0 -0.185548 1.480404 1.067698 8 1 0 1.004510 1.453736 2.378565 9 6 0 -0.893183 -0.936227 -1.028536 10 6 0 -1.143258 0.430995 -1.086771 11 1 0 2.128100 2.636648 0.571490 12 1 0 0.834247 -2.194690 0.041682 13 6 0 2.350433 0.883452 -0.599595 14 6 0 1.990452 -0.547959 -0.866427 15 1 0 1.650489 -0.648712 -1.919755 16 1 0 2.919331 -1.163769 -0.803804 17 1 0 3.086272 1.302570 -1.283651 18 8 0 -1.825855 -1.529910 -0.152769 19 8 0 -2.127870 0.784639 -0.173824 20 6 0 -2.589173 -0.450847 0.451163 21 1 0 -0.682083 1.259985 -1.571021 22 1 0 -0.516980 -1.635636 -1.748648 23 1 0 -3.646809 -0.592460 0.195826 24 1 0 -2.345405 -0.403176 1.520781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491656 0.000000 3 C 2.537411 2.873084 0.000000 4 C 1.538033 2.546669 1.498069 0.000000 5 H 1.110434 2.134479 3.455795 2.178024 0.000000 6 H 1.113104 2.119561 3.001617 2.174414 1.775315 7 H 2.178732 3.016826 2.131009 1.114227 2.379202 8 H 2.174623 3.457557 2.148292 1.107747 2.630028 9 C 2.956348 2.174078 3.991736 3.552758 2.896892 10 C 3.238133 2.867854 3.530178 3.193322 3.250990 11 H 3.494416 3.961177 1.089067 2.192349 4.338217 12 H 2.194729 1.084764 3.942354 3.521141 2.490801 13 C 2.891764 2.520337 1.336243 2.497850 3.901814 14 C 2.579726 1.494774 2.500899 2.993626 3.479058 15 H 3.436523 2.152851 3.239096 3.795412 4.167694 16 H 3.168764 2.132347 3.205656 3.757309 4.107746 17 H 3.970695 3.486562 2.120938 3.494544 4.989476 18 O 3.178569 2.838899 4.849613 3.999039 2.614446 19 O 3.498231 3.648086 4.087565 3.324940 3.142725 20 C 3.460259 3.645811 4.877645 3.832699 2.722157 21 H 3.710109 3.331044 3.217406 3.291813 3.959387 22 H 3.577826 2.407399 4.543270 4.328350 3.650022 23 H 4.549456 4.652889 5.908584 4.896588 3.763753 24 H 3.090291 3.693382 4.769418 3.486354 2.153830 6 7 8 9 10 6 H 0.000000 7 H 3.058460 0.000000 8 H 2.372539 1.770684 0.000000 9 C 3.944979 3.276438 4.574003 0.000000 10 C 4.338699 2.580737 4.203268 1.391124 0.000000 11 H 3.859032 2.633646 2.434596 4.945065 4.279780 12 H 2.551498 3.949558 4.336015 2.390211 3.475364 13 C 3.321166 3.093124 3.317555 3.743830 3.556393 14 C 3.025162 3.548249 3.938126 2.914169 3.290447 15 H 4.031426 4.102321 4.828367 2.710572 3.108802 16 H 3.249513 4.487142 4.543715 3.825904 4.373553 17 H 4.314328 4.033024 4.215260 4.573113 4.322885 18 O 4.079040 3.638974 4.829158 1.410427 2.276718 19 O 4.587320 2.407920 4.095630 2.283937 1.388524 20 C 4.431516 3.144400 4.500763 2.302495 2.287696 21 H 4.767703 2.694062 4.298996 2.272048 1.065085 22 H 4.420624 4.213235 5.375225 1.072036 2.258598 23 H 5.498167 4.127621 5.530465 3.033100 2.993373 24 H 3.918059 2.901403 3.925029 2.981964 2.990037 11 12 13 14 15 11 H 0.000000 12 H 5.029571 0.000000 13 C 2.120039 3.490704 0.000000 14 C 3.496895 2.207531 1.499908 0.000000 15 H 4.150663 2.627457 2.140157 1.111407 0.000000 16 H 4.118331 2.474918 2.134587 1.116226 1.766519 17 H 2.477783 4.365656 1.088601 2.190743 2.504716 18 O 5.789518 2.748797 4.844104 4.004714 3.997964 19 O 4.700926 4.206779 4.499582 4.383616 4.402132 20 C 5.639128 3.863738 5.223423 4.766386 4.861598 21 H 3.792451 4.103029 3.206493 3.302659 3.034079 22 H 5.534609 2.311631 3.985998 2.872032 2.387723 23 H 6.627054 4.761383 6.227192 5.736643 5.704403 24 H 5.491260 3.937950 5.310584 4.951705 5.278707 16 17 18 19 20 16 H 0.000000 17 H 2.518124 0.000000 18 O 4.803613 5.781940 0.000000 19 O 5.446779 5.356048 2.334265 0.000000 20 C 5.694455 6.188273 1.453191 1.459395 0.000000 21 H 4.408332 3.779537 3.332141 2.066014 3.263918 22 H 3.594944 4.672548 2.066679 3.306474 3.246055 23 H 6.666322 7.149432 2.077548 2.083320 1.097200 24 H 5.805140 6.346458 2.083322 2.080844 1.098078 21 22 23 24 21 H 0.000000 22 H 2.905758 0.000000 23 H 3.917002 3.829494 0.000000 24 H 3.884840 3.943508 1.866812 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684533 0.290776 1.459045 2 6 0 0.689558 -1.037164 0.779642 3 6 0 2.226208 1.089359 -0.391348 4 6 0 1.139136 1.460741 0.570192 5 1 0 -0.331923 0.497495 1.855467 6 1 0 1.352157 0.226078 2.347354 7 1 0 0.269562 1.843515 -0.011898 8 1 0 1.466320 2.304544 1.208981 9 6 0 -1.113512 -1.096604 -0.433626 10 6 0 -1.010359 -0.000983 -1.284625 11 1 0 2.778737 1.930687 -0.807216 12 1 0 0.279914 -1.863601 1.350523 13 6 0 2.500581 -0.170064 -0.743656 14 6 0 1.778325 -1.362964 -0.191333 15 1 0 1.381219 -1.971128 -1.032563 16 1 0 2.522132 -2.023454 0.315090 17 1 0 3.290174 -0.405572 -1.455085 18 8 0 -2.129820 -0.842015 0.510623 19 8 0 -1.834777 1.029514 -0.852874 20 6 0 -2.568789 0.527863 0.304454 21 1 0 -0.373951 0.263260 -2.096761 22 1 0 -0.956968 -2.146757 -0.581726 23 1 0 -3.637229 0.513206 0.055318 24 1 0 -2.277457 1.125973 1.178048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9417297 0.8573045 0.7940196 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 380.9687182657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005123 -0.000083 -0.001299 Ang= -0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0378 S= 0.6348 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.402294443461E-01 A.U. after 22 cycles NFock= 21 Conv=0.29D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0396 S= 0.6356 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0396, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158330 0.000105667 -0.000422214 2 6 -0.000072093 0.000004685 -0.000013352 3 6 -0.000043084 -0.000137832 0.000149129 4 6 -0.000031869 -0.000438025 -0.000021385 5 1 0.000643722 0.000164299 0.000733100 6 1 0.000004709 0.000077625 -0.000022253 7 1 -0.000069898 -0.000008178 -0.000120357 8 1 0.000081915 -0.000029231 -0.000039170 9 6 -0.000357607 0.000632134 0.000142695 10 6 0.000341508 -0.000688908 -0.000038264 11 1 -0.000070945 0.000087518 -0.000023326 12 1 -0.000109758 0.000001670 -0.000047778 13 6 -0.000013465 0.000439168 0.000435408 14 6 -0.000060616 -0.000405973 -0.000239039 15 1 0.000012611 -0.000081975 -0.000040541 16 1 0.000045867 -0.000024098 0.000021891 17 1 -0.000030819 0.000033639 -0.000072582 18 8 0.000123418 0.000278392 -0.000104999 19 8 -0.000107103 0.000160941 0.000019788 20 6 0.000174960 -0.000276424 -0.000191025 21 1 -0.000016169 -0.000016301 -0.000017789 22 1 -0.000041100 0.000044200 0.000027666 23 1 0.000010309 -0.000057614 -0.000010644 24 1 -0.000256163 0.000134622 -0.000104960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733100 RMS 0.000225283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542118 RMS 0.000088338 Search for a saddle point. Step number 53 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05802 -0.00010 0.00061 0.00311 0.00487 Eigenvalues --- 0.00606 0.00776 0.01039 0.01088 0.01221 Eigenvalues --- 0.01376 0.01609 0.01783 0.01831 0.02033 Eigenvalues --- 0.02361 0.02586 0.02934 0.02938 0.02976 Eigenvalues --- 0.03237 0.03280 0.03292 0.03691 0.03808 Eigenvalues --- 0.04007 0.04238 0.04586 0.04659 0.04947 Eigenvalues --- 0.05186 0.05702 0.06012 0.06330 0.06972 Eigenvalues --- 0.07454 0.08008 0.09641 0.10122 0.10676 Eigenvalues --- 0.12641 0.14542 0.19507 0.20344 0.22278 Eigenvalues --- 0.23313 0.23565 0.24051 0.25055 0.25225 Eigenvalues --- 0.25575 0.26122 0.26200 0.26442 0.26529 Eigenvalues --- 0.27451 0.28454 0.29050 0.30418 0.31692 Eigenvalues --- 0.33126 0.33263 0.35140 0.39698 0.45794 Eigenvalues --- 0.58201 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82371 -0.16707 -0.13147 0.11838 -0.11153 D79 D70 D6 R14 A57 1 -0.11078 0.09413 0.09267 -0.08902 -0.08900 RFO step: Lambda0=1.531104754D-08 Lambda=-1.77957236D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.04850641 RMS(Int)= 0.00137643 Iteration 2 RMS(Cart)= 0.00155327 RMS(Int)= 0.00056451 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00056451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81882 0.00011 0.00000 0.00010 -0.00046 2.81836 R2 2.90646 -0.00026 0.00000 0.00271 0.00163 2.90809 R3 2.09842 -0.00016 0.00000 -0.00055 -0.00063 2.09779 R4 2.10346 -0.00004 0.00000 -0.00054 -0.00054 2.10292 R5 4.10841 0.00003 0.00000 -0.00105 -0.00070 4.10772 R6 2.04991 0.00001 0.00000 -0.00049 -0.00049 2.04942 R7 2.82471 -0.00002 0.00000 -0.00083 -0.00095 2.82377 R8 2.83094 -0.00021 0.00000 -0.00055 -0.00061 2.83033 R9 6.67107 -0.00007 0.00000 -0.16681 -0.16729 6.50378 R10 2.05804 0.00006 0.00000 0.00168 0.00168 2.05972 R11 2.52513 -0.00022 0.00000 -0.00542 -0.00466 2.52048 R12 2.10558 0.00008 0.00000 0.00211 0.00144 2.10702 R13 2.09334 -0.00003 0.00000 0.00136 0.00136 2.09470 R14 4.07015 0.00029 0.00000 0.10439 0.10484 4.17499 R15 5.48286 -0.00013 0.00000 0.18709 0.18720 5.67006 R16 2.62884 -0.00054 0.00000 -0.00566 -0.00593 2.62291 R17 2.66532 -0.00022 0.00000 -0.00002 0.00023 2.66555 R18 2.02586 -0.00006 0.00000 0.00022 0.00022 2.02608 R19 2.62393 0.00006 0.00000 0.00039 0.00048 2.62441 R20 2.01272 -0.00001 0.00000 0.00051 0.00051 2.01323 R21 2.83442 0.00035 0.00000 0.00267 0.00336 2.83777 R22 2.05716 0.00004 0.00000 0.00067 0.00067 2.05783 R23 2.10025 0.00004 0.00000 -0.00109 -0.00109 2.09916 R24 2.10936 0.00005 0.00000 0.00090 0.00090 2.11026 R25 2.74613 -0.00027 0.00000 -0.00116 -0.00091 2.74523 R26 2.75786 -0.00006 0.00000 -0.00043 -0.00030 2.75756 R27 2.07341 0.00000 0.00000 0.00069 0.00069 2.07410 R28 2.07507 0.00012 0.00000 -0.00176 -0.00135 2.07372 A1 1.99652 -0.00001 0.00000 0.00228 0.00192 1.99844 A2 1.90860 0.00002 0.00000 -0.00106 -0.00185 1.90675 A3 1.88570 0.00007 0.00000 0.00132 0.00174 1.88744 A4 1.91268 0.00004 0.00000 -0.00430 -0.00396 1.90872 A5 1.90513 -0.00004 0.00000 -0.00033 -0.00040 1.90473 A6 1.84933 -0.00009 0.00000 0.00219 0.00272 1.85205 A7 1.85014 0.00003 0.00000 0.00829 0.00754 1.85768 A8 2.02336 0.00002 0.00000 0.00348 0.00367 2.02702 A9 2.08559 0.00002 0.00000 -0.00526 -0.00598 2.07961 A10 1.53046 0.00003 0.00000 -0.00617 -0.00623 1.52422 A11 1.80865 -0.00006 0.00000 -0.00436 -0.00343 1.80523 A12 2.03853 -0.00004 0.00000 0.00337 0.00392 2.04245 A13 1.13038 0.00003 0.00000 0.03084 0.03029 1.16068 A14 2.00615 0.00003 0.00000 -0.00425 -0.00294 2.00321 A15 2.15541 -0.00001 0.00000 0.00327 0.00194 2.15736 A16 2.22323 -0.00001 0.00000 -0.05367 -0.05375 2.16948 A17 1.40040 -0.00005 0.00000 0.01384 0.01415 1.41456 A18 2.12147 -0.00002 0.00000 0.00097 0.00099 2.12246 A19 1.97887 0.00009 0.00000 0.00994 0.00971 1.98858 A20 1.90981 0.00003 0.00000 -0.00066 -0.00178 1.90803 A21 1.91079 -0.00002 0.00000 -0.00149 -0.00124 1.90955 A22 1.89248 -0.00008 0.00000 0.00131 0.00213 1.89462 A23 1.92265 -0.00009 0.00000 -0.00695 -0.00672 1.91593 A24 1.84428 0.00007 0.00000 -0.00301 -0.00299 1.84129 A25 2.44789 -0.00014 0.00000 0.03267 0.02994 2.47782 A26 1.96697 -0.00002 0.00000 0.01951 0.01682 1.98378 A27 1.83212 0.00004 0.00000 0.00118 0.00057 1.83269 A28 1.79165 -0.00005 0.00000 -0.00501 -0.00527 1.78637 A29 1.55357 -0.00003 0.00000 0.00020 0.00097 1.55454 A30 1.89738 0.00007 0.00000 0.00161 0.00197 1.89935 A31 2.31334 -0.00002 0.00000 0.00082 0.00045 2.31379 A32 1.95468 -0.00005 0.00000 -0.00111 -0.00108 1.95361 A33 1.72789 0.00006 0.00000 0.01466 0.01373 1.74161 A34 1.80951 -0.00006 0.00000 0.03939 0.03936 1.84886 A35 1.12464 0.00001 0.00000 -0.04735 -0.04696 1.07768 A36 1.92865 0.00002 0.00000 0.00142 0.00115 1.92980 A37 2.35485 0.00006 0.00000 -0.00062 -0.00128 2.35357 A38 1.99077 -0.00007 0.00000 -0.00111 -0.00024 1.99054 A39 2.15751 0.00008 0.00000 0.00299 0.00241 2.15992 A40 2.12368 -0.00004 0.00000 0.00029 0.00057 2.12425 A41 2.00189 -0.00004 0.00000 -0.00322 -0.00293 1.99896 A42 2.00049 -0.00019 0.00000 -0.00509 -0.00661 1.99388 A43 1.92910 0.00003 0.00000 0.00124 0.00168 1.93078 A44 1.89613 0.00005 0.00000 0.00023 0.00065 1.89678 A45 1.90554 0.00010 0.00000 0.00514 0.00562 1.91117 A46 1.89314 0.00006 0.00000 -0.00188 -0.00140 1.89175 A47 1.83144 -0.00004 0.00000 0.00073 0.00054 1.83198 A48 1.86799 0.00006 0.00000 -0.00099 -0.00141 1.86658 A49 1.86513 -0.00008 0.00000 -0.00211 -0.00201 1.86312 A50 1.85940 -0.00007 0.00000 0.00155 0.00144 1.86084 A51 1.88996 -0.00002 0.00000 -0.00005 0.00032 1.89029 A52 1.89700 0.00012 0.00000 0.00012 -0.00050 1.89650 A53 1.89051 0.00002 0.00000 0.00004 -0.00012 1.89039 A54 1.88623 -0.00003 0.00000 0.00044 0.00068 1.88691 A55 2.03340 -0.00002 0.00000 -0.00180 -0.00156 2.03184 A56 0.93750 -0.00001 0.00000 -0.04641 -0.04566 0.89184 A57 1.90809 0.00000 0.00000 -0.01289 -0.01489 1.89320 A58 1.61214 -0.00001 0.00000 -0.02406 -0.02439 1.58775 D1 -1.37484 0.00011 0.00000 0.02513 0.02493 -1.34991 D2 -3.03859 0.00005 0.00000 0.02686 0.02704 -3.01154 D3 0.65588 0.00006 0.00000 0.02273 0.02271 0.67858 D4 0.77767 0.00016 0.00000 0.02030 0.01969 0.79736 D5 -0.88608 0.00010 0.00000 0.02203 0.02180 -0.86428 D6 2.80839 0.00012 0.00000 0.01791 0.01747 2.82585 D7 2.78291 0.00011 0.00000 0.02306 0.02288 2.80579 D8 1.11916 0.00005 0.00000 0.02479 0.02499 1.14415 D9 -1.46956 0.00007 0.00000 0.02066 0.02066 -1.44890 D10 -0.62204 -0.00007 0.00000 0.05041 0.05037 -0.57167 D11 1.49291 -0.00009 0.00000 0.05832 0.05841 1.55132 D12 -2.77664 0.00000 0.00000 0.05352 0.05316 -2.72348 D13 -2.77235 -0.00012 0.00000 0.05349 0.05447 -2.71788 D14 -0.65740 -0.00014 0.00000 0.06140 0.06251 -0.59488 D15 1.35624 -0.00005 0.00000 0.05659 0.05726 1.41350 D16 1.49271 -0.00001 0.00000 0.05343 0.05363 1.54635 D17 -2.67552 -0.00003 0.00000 0.06134 0.06168 -2.61384 D18 -0.66188 0.00006 0.00000 0.05654 0.05642 -0.60546 D19 -1.34466 0.00014 0.00000 0.08661 0.08762 -1.25703 D20 0.85671 0.00017 0.00000 0.08578 0.08604 0.94275 D21 2.91003 0.00009 0.00000 0.08442 0.08505 2.99508 D22 1.01050 -0.00001 0.00000 -0.05809 -0.05789 0.95261 D23 -0.97225 -0.00009 0.00000 -0.05833 -0.05820 -1.03044 D24 -2.93288 -0.00003 0.00000 -0.05687 -0.05693 -2.98982 D25 3.04101 0.00002 0.00000 -0.05550 -0.05522 2.98579 D26 1.05826 -0.00005 0.00000 -0.05574 -0.05553 1.00274 D27 -0.90237 0.00000 0.00000 -0.05428 -0.05426 -0.95663 D28 -1.19955 -0.00001 0.00000 -0.05391 -0.05297 -1.25252 D29 3.10089 -0.00009 0.00000 -0.05415 -0.05328 3.04761 D30 1.14026 -0.00003 0.00000 -0.05269 -0.05202 1.08824 D31 -0.34816 -0.00001 0.00000 -0.08415 -0.08395 -0.43211 D32 -2.51032 -0.00002 0.00000 -0.08815 -0.08779 -2.59811 D33 1.77223 -0.00002 0.00000 -0.08984 -0.08971 1.68251 D34 1.70412 -0.00001 0.00000 -0.07985 -0.08029 1.62383 D35 -0.45803 -0.00002 0.00000 -0.08385 -0.08413 -0.54216 D36 -2.45867 -0.00002 0.00000 -0.08553 -0.08606 -2.54473 D37 -2.93222 -0.00001 0.00000 -0.08831 -0.08821 -3.02043 D38 1.18881 -0.00002 0.00000 -0.09232 -0.09205 1.09677 D39 -0.81183 -0.00003 0.00000 -0.09400 -0.09397 -0.90580 D40 1.33927 0.00000 0.00000 -0.01254 -0.01298 1.32629 D41 -0.78540 -0.00003 0.00000 -0.01920 -0.01871 -0.80411 D42 -2.79584 -0.00002 0.00000 -0.01258 -0.01272 -2.80856 D43 -2.82509 -0.00001 0.00000 -0.06438 -0.06475 -2.88983 D44 1.33343 -0.00004 0.00000 -0.07104 -0.07048 1.26295 D45 -0.67701 -0.00004 0.00000 -0.06442 -0.06449 -0.74149 D46 0.33497 0.00003 0.00000 -0.06420 -0.06432 0.27065 D47 -1.78970 -0.00001 0.00000 -0.07085 -0.07005 -1.85975 D48 2.48305 0.00000 0.00000 -0.06424 -0.06406 2.41899 D49 -1.36278 0.00010 0.00000 -0.02406 -0.02478 -1.38756 D50 0.62338 0.00012 0.00000 -0.00658 -0.00669 0.61669 D51 2.55044 0.00007 0.00000 -0.02822 -0.02907 2.52137 D52 3.12097 0.00003 0.00000 -0.05580 -0.05560 3.06537 D53 -1.17605 0.00005 0.00000 -0.03832 -0.03751 -1.21356 D54 0.75101 0.00000 0.00000 -0.05995 -0.05989 0.69112 D55 0.98363 0.00010 0.00000 -0.05293 -0.05334 0.93029 D56 2.96979 0.00012 0.00000 -0.03545 -0.03525 2.93454 D57 -1.38634 0.00007 0.00000 -0.05708 -0.05763 -1.44396 D58 -0.02969 0.00004 0.00000 0.00000 -0.00005 -0.02975 D59 3.12829 -0.00002 0.00000 -0.00401 -0.00418 3.12411 D60 -0.91559 0.00002 0.00000 -0.05511 -0.05472 -0.97031 D61 2.24239 -0.00003 0.00000 -0.05912 -0.05885 2.18354 D62 3.13154 0.00007 0.00000 0.00024 0.00044 3.13198 D63 0.00634 0.00002 0.00000 -0.00376 -0.00368 0.00265 D64 0.36427 0.00001 0.00000 -0.09020 -0.09035 0.27392 D65 2.53073 0.00008 0.00000 -0.07745 -0.07804 2.45269 D66 -1.69148 -0.00002 0.00000 -0.08648 -0.08639 -1.77787 D67 -0.51358 -0.00009 0.00000 -0.09904 -0.09961 -0.61319 D68 0.85265 -0.00011 0.00000 -0.14441 -0.14421 0.70843 D69 -0.08225 0.00006 0.00000 0.08321 0.08262 0.00037 D70 -2.04342 0.00004 0.00000 0.06890 0.06853 -1.97489 D71 0.08820 -0.00006 0.00000 0.05015 0.05073 0.13893 D72 -1.80286 -0.00002 0.00000 -0.00040 0.00031 -1.80255 D73 1.18207 0.00000 0.00000 -0.00314 -0.00286 1.17921 D74 1.99530 -0.00006 0.00000 0.04567 0.04581 2.04111 D75 0.10423 -0.00003 0.00000 -0.00488 -0.00460 0.09963 D76 3.08917 0.00000 0.00000 -0.00762 -0.00777 3.08140 D77 -1.70568 -0.00005 0.00000 0.04828 0.04854 -1.65714 D78 2.68644 -0.00002 0.00000 -0.00227 -0.00187 2.68457 D79 -0.61180 0.00001 0.00000 -0.00501 -0.00505 -0.61685 D80 1.83072 0.00005 0.00000 0.01774 0.01687 1.84759 D81 -0.10364 0.00000 0.00000 0.01807 0.01787 -0.08577 D82 -2.80996 -0.00001 0.00000 0.01557 0.01546 -2.79450 D83 -1.89707 -0.00001 0.00000 -0.04505 -0.04483 -1.94190 D84 -0.06024 0.00003 0.00000 -0.01018 -0.01042 -0.07066 D85 -3.08056 0.00000 0.00000 -0.00805 -0.00782 -3.08838 D86 0.02092 -0.00002 0.00000 0.07561 0.07560 0.09651 D87 2.19557 -0.00004 0.00000 0.07760 0.07740 2.27297 D88 -2.10111 0.00000 0.00000 0.08013 0.08021 -2.02089 D89 -3.13603 0.00003 0.00000 0.07939 0.07948 -3.05655 D90 -0.96138 0.00002 0.00000 0.08138 0.08129 -0.88009 D91 1.02513 0.00006 0.00000 0.08391 0.08410 1.10923 D92 0.06602 0.00001 0.00000 -0.02384 -0.02381 0.04221 D93 2.09622 -0.00002 0.00000 -0.02302 -0.02305 2.07316 D94 -1.96267 0.00002 0.00000 -0.02523 -0.02512 -1.98779 D95 -0.00485 -0.00003 0.00000 0.02075 0.02088 0.01604 D96 -2.03467 0.00002 0.00000 0.01999 0.01982 -2.01485 D97 2.03104 0.00006 0.00000 0.02191 0.02138 2.05242 D98 0.67370 -0.00008 0.00000 0.05836 0.05734 0.73104 D99 1.58442 -0.00010 0.00000 0.00105 0.00121 1.58563 D100 -1.33765 -0.00005 0.00000 0.05623 0.05554 -1.28211 D101 -0.42693 -0.00007 0.00000 -0.00107 -0.00059 -0.42752 D102 2.81356 -0.00003 0.00000 0.05709 0.05625 2.86981 D103 -2.55890 -0.00005 0.00000 -0.00022 0.00011 -2.55878 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.193398 0.001800 NO RMS Displacement 0.048463 0.001200 NO Predicted change in Energy=-1.000601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751473 -0.463408 1.400250 2 6 0 0.968531 -1.126634 0.082173 3 6 0 1.807934 1.604165 0.355840 4 6 0 0.835327 1.072754 1.363250 5 1 0 -0.236101 -0.768435 1.805199 6 1 0 1.511524 -0.853098 2.113572 7 1 0 -0.173064 1.491959 1.138286 8 1 0 1.095409 1.451863 2.371877 9 6 0 -0.880409 -0.891805 -1.036437 10 6 0 -1.129529 0.473639 -1.036344 11 1 0 2.064196 2.656361 0.479207 12 1 0 0.792334 -2.196270 0.050747 13 6 0 2.316689 0.872481 -0.636518 14 6 0 2.006473 -0.582004 -0.844598 15 1 0 1.713714 -0.751054 -1.902737 16 1 0 2.948611 -1.166024 -0.709244 17 1 0 3.010115 1.295177 -1.361996 18 8 0 -1.822038 -1.526319 -0.199556 19 8 0 -2.129008 0.787211 -0.124522 20 6 0 -2.608939 -0.476730 0.424563 21 1 0 -0.658493 1.323349 -1.473494 22 1 0 -0.493668 -1.558475 -1.781753 23 1 0 -3.656772 -0.607089 0.125053 24 1 0 -2.405461 -0.479400 1.502895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491411 0.000000 3 C 2.545930 2.869975 0.000000 4 C 1.538894 2.548766 1.497744 0.000000 5 H 1.110103 2.132665 3.450790 2.175604 0.000000 6 H 1.112818 2.120434 3.035725 2.174657 1.776641 7 H 2.178728 3.045594 2.132878 1.114987 2.357568 8 H 2.174997 3.450722 2.143664 1.108465 2.650238 9 C 2.963783 2.173710 3.923709 3.544255 2.916376 10 C 3.217641 2.865974 3.441650 3.158742 3.227278 11 H 3.507780 3.958430 1.089957 2.190768 4.333457 12 H 2.196734 1.084507 3.945609 3.522929 2.484853 13 C 2.895328 2.516050 1.333779 2.496721 3.895039 14 C 2.574574 1.494273 2.501960 2.997399 3.476395 15 H 3.452299 2.153190 3.264522 3.842461 4.189376 16 H 3.125867 2.132747 3.179543 3.711243 4.077118 17 H 3.977950 3.481215 2.119357 3.493729 4.982724 18 O 3.211249 2.833089 4.825463 4.032261 2.666201 19 O 3.490867 3.646954 4.049405 3.329006 3.118807 20 C 3.499216 3.652109 4.882993 3.891659 2.760726 21 H 3.665912 3.327119 3.083599 3.215807 3.912007 22 H 3.588132 2.408056 4.457462 4.310526 3.681947 23 H 4.591231 4.654588 5.899655 4.953177 3.814435 24 H 3.158643 3.717685 4.838355 3.596024 2.209310 6 7 8 9 10 6 H 0.000000 7 H 3.047673 0.000000 8 H 2.356420 1.769853 0.000000 9 C 3.955427 3.303345 4.584020 0.000000 10 C 4.319417 2.584727 4.186077 1.387984 0.000000 11 H 3.910614 2.606828 2.443678 4.853593 4.154643 12 H 2.564487 3.964564 4.334555 2.383625 3.464641 13 C 3.344983 3.119704 3.298128 3.673429 3.492185 14 C 3.011517 3.603267 3.913102 2.909788 3.314462 15 H 4.022689 4.223607 4.848450 2.738569 3.214738 16 H 3.182991 4.497010 4.447583 3.852745 4.407575 17 H 4.352061 4.052501 4.199102 4.474937 4.232922 18 O 4.112958 3.690384 4.898298 1.410547 2.275876 19 O 4.577461 2.432503 4.131663 2.282474 1.388778 20 C 4.469074 3.212262 4.608004 2.301005 2.286067 21 H 4.723657 2.661853 4.228424 2.268738 1.065355 22 H 4.437557 4.234922 5.370283 1.072153 2.255979 23 H 5.543105 4.191523 5.645416 3.022965 2.983919 24 H 3.981877 3.000465 4.091576 2.990664 2.997335 11 12 13 14 15 11 H 0.000000 12 H 5.034803 0.000000 13 C 2.119157 3.494742 0.000000 14 C 3.498972 2.209441 1.501685 0.000000 15 H 4.172166 2.598786 2.145403 1.110830 0.000000 16 H 4.099419 2.507692 2.135443 1.116702 1.766804 17 H 2.477421 4.370880 1.088958 2.190618 2.481958 18 O 5.749639 2.710429 4.803565 3.995661 4.000426 19 O 4.630462 4.179249 4.475895 4.415367 4.504977 20 C 5.626495 3.829519 5.216137 4.787890 4.917002 21 H 3.605968 4.100723 3.123383 3.335855 3.180372 22 H 5.423971 2.327797 3.888344 2.842967 2.353530 23 H 6.595833 4.724993 6.200916 5.745712 5.742367 24 H 5.555067 3.909255 5.357553 4.998641 5.351610 16 17 18 19 20 16 H 0.000000 17 H 2.547034 0.000000 18 O 4.811308 5.715051 0.000000 19 O 5.471676 5.310363 2.335012 0.000000 20 C 5.713756 6.156722 1.452712 1.459238 0.000000 21 H 4.448849 3.670411 3.331270 2.066297 3.262996 22 H 3.626786 4.538284 2.066144 3.304996 3.242279 23 H 6.681283 7.090650 2.077644 2.083369 1.097567 24 H 5.833618 6.378494 2.082009 2.080677 1.097366 21 22 23 24 21 H 0.000000 22 H 2.902947 0.000000 23 H 3.907892 3.813958 0.000000 24 H 3.893673 3.950731 1.865619 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693773 0.256841 1.477562 2 6 0 0.688760 -1.053253 0.764866 3 6 0 2.191944 1.094815 -0.402609 4 6 0 1.156352 1.448070 0.620131 5 1 0 -0.322638 0.461580 1.874197 6 1 0 1.359107 0.166020 2.364943 7 1 0 0.276494 1.889327 0.096359 8 1 0 1.540606 2.250565 1.281224 9 6 0 -1.084205 -1.062550 -0.492720 10 6 0 -0.984993 0.088312 -1.262248 11 1 0 2.706811 1.947705 -0.844760 12 1 0 0.250500 -1.887500 1.301629 13 6 0 2.464451 -0.156412 -0.775624 14 6 0 1.793918 -1.366196 -0.190930 15 1 0 1.428521 -2.020331 -1.011013 16 1 0 2.565203 -1.973982 0.340801 17 1 0 3.213430 -0.377160 -1.534656 18 8 0 -2.121954 -0.893309 0.447535 19 8 0 -1.839620 1.071830 -0.781612 20 6 0 -2.598308 0.472299 0.311244 21 1 0 -0.333918 0.419905 -2.037572 22 1 0 -0.904240 -2.097198 -0.708655 23 1 0 -3.656106 0.440979 0.020154 24 1 0 -2.361340 1.020370 1.231937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9385181 0.8614964 0.7959113 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.0727475451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.016774 -0.000327 -0.002116 Ang= -1.94 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0396 S= 0.6356 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.402179213012E-01 A.U. after 22 cycles NFock= 21 Conv=0.84D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0349 S= 0.6335 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0349, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495229 0.000701221 -0.000670190 2 6 0.000429992 -0.000207818 -0.000034137 3 6 -0.001292128 0.001046445 0.002165603 4 6 -0.000480658 -0.000061457 0.000856374 5 1 0.000584489 0.000028095 0.000959097 6 1 -0.000044214 -0.000065659 -0.000106653 7 1 0.000370914 -0.000205461 -0.000268559 8 1 -0.000042945 -0.000193419 0.000024937 9 6 0.000183553 -0.001678837 -0.000286995 10 6 0.000090400 0.001691117 -0.000385146 11 1 -0.000056009 -0.000181877 -0.000045273 12 1 0.000084663 -0.000050418 0.000125831 13 6 0.001252747 -0.001859041 -0.002960826 14 6 -0.000051178 0.000617854 0.000228163 15 1 0.000057519 0.000118531 0.000003936 16 1 -0.000121653 0.000046098 0.000057546 17 1 0.000150890 0.000004337 0.000110927 18 8 -0.000187812 0.000305528 -0.000286400 19 8 -0.000270060 -0.000022833 0.000012213 20 6 -0.000227947 -0.000278488 0.000451141 21 1 -0.000012764 0.000070984 -0.000102006 22 1 0.000191589 0.000008324 0.000033308 23 1 0.000044240 -0.000020638 0.000025507 24 1 -0.000158399 0.000187409 0.000091603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960826 RMS 0.000671523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002819381 RMS 0.000273291 Search for a saddle point. Step number 54 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 50 51 53 54 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05820 0.00018 0.00051 0.00104 0.00333 Eigenvalues --- 0.00609 0.00720 0.00911 0.01078 0.01217 Eigenvalues --- 0.01345 0.01593 0.01644 0.01795 0.02032 Eigenvalues --- 0.02293 0.02573 0.02775 0.02946 0.02971 Eigenvalues --- 0.03213 0.03276 0.03288 0.03691 0.03801 Eigenvalues --- 0.03996 0.04232 0.04574 0.04656 0.04943 Eigenvalues --- 0.05027 0.05574 0.06011 0.06322 0.06967 Eigenvalues --- 0.07463 0.08027 0.09710 0.10129 0.10679 Eigenvalues --- 0.12704 0.14558 0.19548 0.20210 0.22296 Eigenvalues --- 0.23276 0.23596 0.24050 0.25058 0.25227 Eigenvalues --- 0.25581 0.26116 0.26196 0.26459 0.26528 Eigenvalues --- 0.27460 0.28415 0.29017 0.30409 0.31657 Eigenvalues --- 0.33305 0.33308 0.35360 0.39822 0.45813 Eigenvalues --- 0.58294 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 0.82341 0.17523 0.13123 -0.11684 0.11173 D77 D6 D70 R14 A27 1 0.11156 -0.09412 -0.09345 0.09299 -0.08670 RFO step: Lambda0=1.346361696D-08 Lambda=-3.17984391D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02759365 RMS(Int)= 0.00377985 Iteration 2 RMS(Cart)= 0.00305479 RMS(Int)= 0.00085869 Iteration 3 RMS(Cart)= 0.00001223 RMS(Int)= 0.00085860 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81836 0.00046 0.00000 -0.00044 0.00079 2.81915 R2 2.90809 -0.00042 0.00000 -0.00327 -0.00303 2.90506 R3 2.09779 0.00005 0.00000 -0.00596 -0.00381 2.09398 R4 2.10292 -0.00008 0.00000 0.00378 0.00378 2.10670 R5 4.10772 0.00022 0.00000 0.00627 0.00472 4.11244 R6 2.04942 0.00003 0.00000 -0.00065 -0.00065 2.04877 R7 2.82377 0.00020 0.00000 0.00268 0.00300 2.82677 R8 2.83033 0.00019 0.00000 -0.00050 -0.00079 2.82953 R9 6.50378 -0.00012 0.00000 0.03363 0.03415 6.53793 R10 2.05972 -0.00019 0.00000 -0.00245 -0.00245 2.05727 R11 2.52048 0.00282 0.00000 0.01182 0.01154 2.53201 R12 2.10702 -0.00034 0.00000 -0.00429 -0.00420 2.10282 R13 2.09470 -0.00005 0.00000 -0.00109 -0.00109 2.09360 R14 4.17499 0.00034 0.00000 0.24961 0.25125 4.42624 R15 5.67006 -0.00009 0.00000 0.02036 0.01972 5.68977 R16 2.62291 0.00131 0.00000 0.01020 0.01004 2.63294 R17 2.66555 0.00010 0.00000 -0.00001 -0.00183 2.66371 R18 2.02608 0.00004 0.00000 -0.00003 -0.00003 2.02604 R19 2.62441 0.00032 0.00000 0.00041 0.00083 2.62524 R20 2.01323 0.00009 0.00000 -0.00091 -0.00091 2.01232 R21 2.83777 -0.00074 0.00000 -0.00446 -0.00440 2.83337 R22 2.05783 0.00002 0.00000 -0.00162 -0.00162 2.05621 R23 2.09916 -0.00004 0.00000 -0.00029 -0.00029 2.09887 R24 2.11026 -0.00012 0.00000 -0.00015 -0.00015 2.11012 R25 2.74523 0.00025 0.00000 0.00061 -0.00132 2.74391 R26 2.75756 0.00032 0.00000 0.00190 0.00245 2.76001 R27 2.07410 -0.00005 0.00000 -0.00012 -0.00012 2.07398 R28 2.07372 0.00027 0.00000 -0.00064 -0.00115 2.07257 A1 1.99844 0.00022 0.00000 -0.00619 -0.00782 1.99062 A2 1.90675 0.00015 0.00000 0.02483 0.02925 1.93600 A3 1.88744 -0.00016 0.00000 -0.01200 -0.01286 1.87458 A4 1.90872 -0.00010 0.00000 0.00802 0.00508 1.91380 A5 1.90473 -0.00003 0.00000 -0.00479 -0.00372 1.90100 A6 1.85205 -0.00011 0.00000 -0.01065 -0.01096 1.84109 A7 1.85768 -0.00003 0.00000 0.03045 0.03145 1.88913 A8 2.02702 -0.00011 0.00000 0.00075 0.00112 2.02814 A9 2.07961 0.00020 0.00000 -0.01357 -0.01402 2.06559 A10 1.52422 0.00008 0.00000 -0.00535 -0.00590 1.51833 A11 1.80523 -0.00010 0.00000 -0.00877 -0.00915 1.79607 A12 2.04245 -0.00008 0.00000 0.00463 0.00462 2.04707 A13 1.16068 0.00018 0.00000 -0.00688 -0.00654 1.15414 A14 2.00321 -0.00010 0.00000 0.00484 0.00475 2.00796 A15 2.15736 0.00015 0.00000 0.00035 0.00021 2.15756 A16 2.16948 -0.00010 0.00000 0.00556 0.00578 2.17526 A17 1.41456 0.00004 0.00000 0.00388 0.00358 1.41813 A18 2.12246 -0.00005 0.00000 -0.00516 -0.00493 2.11754 A19 1.98858 -0.00015 0.00000 -0.01319 -0.01289 1.97568 A20 1.90803 0.00016 0.00000 0.00578 0.00535 1.91338 A21 1.90955 -0.00006 0.00000 -0.00074 -0.00062 1.90893 A22 1.89462 -0.00010 0.00000 -0.00137 -0.00129 1.89333 A23 1.91593 0.00011 0.00000 0.00962 0.00934 1.92527 A24 1.84129 0.00005 0.00000 0.00097 0.00115 1.84244 A25 2.47782 -0.00020 0.00000 -0.11867 -0.11755 2.36027 A26 1.98378 0.00000 0.00000 0.02320 0.02214 2.00593 A27 1.83269 -0.00007 0.00000 0.01331 0.01342 1.84611 A28 1.78637 0.00010 0.00000 0.00543 0.00411 1.79049 A29 1.55454 -0.00002 0.00000 -0.01224 -0.01190 1.54263 A30 1.89935 -0.00024 0.00000 -0.00257 -0.00205 1.89730 A31 2.31379 0.00011 0.00000 -0.00361 -0.00331 2.31048 A32 1.95361 0.00016 0.00000 0.00336 0.00280 1.95641 A33 1.74161 -0.00013 0.00000 -0.01779 -0.01803 1.72359 A34 1.84886 -0.00003 0.00000 0.02450 0.02449 1.87335 A35 1.07768 0.00020 0.00000 0.00728 0.00756 1.08524 A36 1.92980 -0.00019 0.00000 -0.00252 -0.00281 1.92699 A37 2.35357 0.00009 0.00000 -0.00129 -0.00118 2.35239 A38 1.99054 0.00010 0.00000 0.00501 0.00513 1.99567 A39 2.15992 -0.00067 0.00000 -0.00616 -0.00656 2.15337 A40 2.12425 0.00029 0.00000 -0.00154 -0.00136 2.12289 A41 1.99896 0.00038 0.00000 0.00760 0.00778 2.00674 A42 1.99388 0.00032 0.00000 0.00260 0.00286 1.99674 A43 1.93078 0.00003 0.00000 0.00384 0.00359 1.93438 A44 1.89678 -0.00017 0.00000 -0.00457 -0.00447 1.89231 A45 1.91117 -0.00014 0.00000 -0.00215 -0.00232 1.90884 A46 1.89175 -0.00012 0.00000 -0.00015 -0.00014 1.89160 A47 1.83198 0.00006 0.00000 0.00011 0.00015 1.83212 A48 1.86658 0.00032 0.00000 0.00367 0.00375 1.87034 A49 1.86312 0.00017 0.00000 0.00359 0.00254 1.86566 A50 1.86084 -0.00006 0.00000 -0.00255 -0.00193 1.85891 A51 1.89029 0.00000 0.00000 -0.00127 -0.00176 1.88852 A52 1.89650 0.00008 0.00000 0.00515 0.00444 1.90094 A53 1.89039 -0.00004 0.00000 -0.00126 -0.00078 1.88962 A54 1.88691 0.00001 0.00000 0.00113 0.00070 1.88761 A55 2.03184 0.00001 0.00000 -0.00140 -0.00084 2.03101 A56 0.89184 -0.00006 0.00000 0.00572 0.00388 0.89572 A57 1.89320 0.00006 0.00000 0.03628 0.03667 1.92987 A58 1.58775 0.00009 0.00000 -0.00788 -0.00664 1.58111 D1 -1.34991 0.00002 0.00000 0.05342 0.05331 -1.29660 D2 -3.01154 -0.00003 0.00000 0.04357 0.04334 -2.96820 D3 0.67858 -0.00001 0.00000 0.05724 0.05685 0.73543 D4 0.79736 0.00016 0.00000 0.07864 0.07725 0.87461 D5 -0.86428 0.00012 0.00000 0.06879 0.06728 -0.79700 D6 2.82585 0.00013 0.00000 0.08245 0.08078 2.90664 D7 2.80579 0.00002 0.00000 0.07261 0.07245 2.87824 D8 1.14415 -0.00002 0.00000 0.06276 0.06248 1.20663 D9 -1.44890 -0.00001 0.00000 0.07643 0.07598 -1.37292 D10 -0.57167 0.00010 0.00000 -0.06726 -0.06658 -0.63825 D11 1.55132 -0.00002 0.00000 -0.07380 -0.07313 1.47819 D12 -2.72348 0.00010 0.00000 -0.06986 -0.06913 -2.79260 D13 -2.71788 -0.00018 0.00000 -0.10156 -0.10342 -2.82130 D14 -0.59488 -0.00029 0.00000 -0.10810 -0.10997 -0.70485 D15 1.41350 -0.00018 0.00000 -0.10416 -0.10596 1.30754 D16 1.54635 0.00002 0.00000 -0.09059 -0.09104 1.45531 D17 -2.61384 -0.00009 0.00000 -0.09713 -0.09759 -2.71143 D18 -0.60546 0.00002 0.00000 -0.09319 -0.09359 -0.69904 D19 -1.25703 -0.00009 0.00000 0.06466 0.06278 -1.19426 D20 0.94275 0.00023 0.00000 0.07944 0.07719 1.01994 D21 2.99508 0.00008 0.00000 0.07207 0.06939 3.06447 D22 0.95261 -0.00003 0.00000 -0.01651 -0.01742 0.93518 D23 -1.03044 0.00022 0.00000 -0.02054 -0.02168 -1.05212 D24 -2.98982 0.00006 0.00000 -0.02156 -0.02209 -3.01191 D25 2.98579 -0.00012 0.00000 -0.01447 -0.01499 2.97080 D26 1.00274 0.00013 0.00000 -0.01850 -0.01925 0.98349 D27 -0.95663 -0.00003 0.00000 -0.01952 -0.01966 -0.97629 D28 -1.25252 -0.00019 0.00000 -0.01162 -0.01223 -1.26475 D29 3.04761 0.00006 0.00000 -0.01565 -0.01648 3.03113 D30 1.08824 -0.00010 0.00000 -0.01667 -0.01690 1.07134 D31 -0.43211 0.00010 0.00000 -0.01732 -0.01768 -0.44980 D32 -2.59811 0.00002 0.00000 -0.01949 -0.01965 -2.61775 D33 1.68251 0.00002 0.00000 -0.01911 -0.01923 1.66329 D34 1.62383 0.00009 0.00000 0.00726 0.00754 1.63137 D35 -0.54216 0.00002 0.00000 0.00509 0.00558 -0.53658 D36 -2.54473 0.00002 0.00000 0.00546 0.00600 -2.53873 D37 -3.02043 0.00012 0.00000 -0.00228 -0.00287 -3.02330 D38 1.09677 0.00004 0.00000 -0.00445 -0.00484 1.09193 D39 -0.90580 0.00005 0.00000 -0.00407 -0.00442 -0.91022 D40 1.32629 0.00009 0.00000 0.04031 0.03972 1.36601 D41 -0.80411 0.00006 0.00000 0.04278 0.04241 -0.76170 D42 -2.80856 0.00000 0.00000 0.03722 0.03672 -2.77184 D43 -2.88983 0.00005 0.00000 0.04342 0.04318 -2.84665 D44 1.26295 0.00002 0.00000 0.04588 0.04587 1.30882 D45 -0.74149 -0.00004 0.00000 0.04033 0.04018 -0.70132 D46 0.27065 -0.00002 0.00000 0.04181 0.04120 0.31185 D47 -1.85975 -0.00005 0.00000 0.04427 0.04389 -1.81586 D48 2.41899 -0.00011 0.00000 0.03872 0.03820 2.45719 D49 -1.38756 0.00012 0.00000 -0.00715 -0.00691 -1.39447 D50 0.61669 -0.00016 0.00000 -0.00901 -0.00949 0.60720 D51 2.52137 -0.00001 0.00000 -0.01397 -0.01391 2.50747 D52 3.06537 0.00011 0.00000 -0.00759 -0.00737 3.05800 D53 -1.21356 -0.00017 0.00000 -0.00946 -0.00995 -1.22351 D54 0.69112 -0.00002 0.00000 -0.01441 -0.01437 0.67675 D55 0.93029 0.00017 0.00000 -0.00532 -0.00526 0.92503 D56 2.93454 -0.00011 0.00000 -0.00719 -0.00784 2.92670 D57 -1.44396 0.00004 0.00000 -0.01214 -0.01226 -1.45622 D58 -0.02975 -0.00001 0.00000 -0.00391 -0.00372 -0.03347 D59 3.12411 0.00013 0.00000 0.00610 0.00641 3.13052 D60 -0.97031 -0.00019 0.00000 0.00218 0.00209 -0.96822 D61 2.18354 -0.00005 0.00000 0.01220 0.01222 2.19576 D62 3.13198 -0.00009 0.00000 -0.00574 -0.00592 3.12606 D63 0.00265 0.00005 0.00000 0.00428 0.00421 0.00686 D64 0.27392 0.00016 0.00000 0.02751 0.02667 0.30059 D65 2.45269 0.00001 0.00000 0.01397 0.01326 2.46595 D66 -1.77787 0.00012 0.00000 0.02499 0.02410 -1.75377 D67 -0.61319 -0.00010 0.00000 -0.02952 -0.02850 -0.64169 D68 0.70843 -0.00006 0.00000 -0.07068 -0.06977 0.63866 D69 0.00037 0.00001 0.00000 0.01849 0.01829 0.01865 D70 -1.97489 0.00000 0.00000 -0.03461 -0.03498 -2.00987 D71 0.13893 -0.00012 0.00000 0.00827 0.00888 0.14780 D72 -1.80255 0.00005 0.00000 -0.00994 -0.00911 -1.81166 D73 1.17921 0.00000 0.00000 0.00069 0.00136 1.18057 D74 2.04111 -0.00013 0.00000 0.01940 0.01882 2.05993 D75 0.09963 0.00003 0.00000 0.00119 0.00083 0.10047 D76 3.08140 -0.00002 0.00000 0.01182 0.01130 3.09270 D77 -1.65714 -0.00007 0.00000 0.01431 0.01422 -1.64292 D78 2.68457 0.00010 0.00000 -0.00390 -0.00377 2.68080 D79 -0.61685 0.00005 0.00000 0.00673 0.00670 -0.61015 D80 1.84759 -0.00022 0.00000 0.00556 0.00555 1.85314 D81 -0.08577 -0.00010 0.00000 -0.01081 -0.01056 -0.09633 D82 -2.79450 -0.00016 0.00000 -0.00487 -0.00520 -2.79971 D83 -1.94190 0.00028 0.00000 0.01819 0.01902 -1.92288 D84 -0.07066 0.00003 0.00000 0.00855 0.00889 -0.06177 D85 -3.08838 0.00007 0.00000 0.00078 0.00121 -3.08718 D86 0.09651 -0.00002 0.00000 -0.00914 -0.00872 0.08780 D87 2.27297 0.00014 0.00000 -0.00384 -0.00367 2.26930 D88 -2.02089 0.00008 0.00000 -0.00490 -0.00478 -2.02568 D89 -3.05655 -0.00015 0.00000 -0.01856 -0.01828 -3.07483 D90 -0.88009 0.00001 0.00000 -0.01325 -0.01323 -0.89332 D91 1.10923 -0.00006 0.00000 -0.01432 -0.01434 1.09489 D92 0.04221 0.00013 0.00000 0.01578 0.01569 0.05790 D93 2.07316 0.00005 0.00000 0.01237 0.01293 2.08609 D94 -1.98779 0.00011 0.00000 0.01323 0.01367 -1.97412 D95 0.01604 -0.00008 0.00000 -0.01470 -0.01480 0.00123 D96 -2.01485 -0.00002 0.00000 -0.01128 -0.01138 -2.02623 D97 2.05242 -0.00001 0.00000 -0.00946 -0.01029 2.04214 D98 0.73104 -0.00008 0.00000 -0.01624 -0.01361 0.71743 D99 1.58563 -0.00012 0.00000 -0.02312 -0.02315 1.56248 D100 -1.28211 -0.00005 0.00000 -0.01653 -0.01403 -1.29614 D101 -0.42752 -0.00009 0.00000 -0.02341 -0.02357 -0.45109 D102 2.86981 -0.00001 0.00000 -0.01479 -0.01297 2.85684 D103 -2.55878 -0.00005 0.00000 -0.02167 -0.02252 -2.58130 Item Value Threshold Converged? Maximum Force 0.002819 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.186456 0.001800 NO RMS Displacement 0.029150 0.001200 NO Predicted change in Energy=-2.030679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786784 -0.462557 1.417360 2 6 0 0.959476 -1.124556 0.091656 3 6 0 1.815626 1.598204 0.362159 4 6 0 0.832061 1.073055 1.361560 5 1 0 -0.153317 -0.790240 1.903867 6 1 0 1.606823 -0.824511 2.080191 7 1 0 -0.176258 1.467678 1.105017 8 1 0 1.059184 1.470933 2.370283 9 6 0 -0.883929 -0.877567 -1.038271 10 6 0 -1.147659 0.490539 -1.038445 11 1 0 2.086953 2.644896 0.488641 12 1 0 0.768384 -2.191299 0.060724 13 6 0 2.324281 0.862348 -0.635375 14 6 0 1.997774 -0.586492 -0.841098 15 1 0 1.701672 -0.750756 -1.898899 16 1 0 2.933727 -1.180715 -0.707900 17 1 0 3.030117 1.280277 -1.350282 18 8 0 -1.834334 -1.521096 -0.220038 19 8 0 -2.165989 0.787697 -0.141432 20 6 0 -2.634193 -0.483106 0.405382 21 1 0 -0.681618 1.344239 -1.471986 22 1 0 -0.480525 -1.535880 -1.782155 23 1 0 -3.678917 -0.624781 0.100433 24 1 0 -2.437277 -0.484099 1.484317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491830 0.000000 3 C 2.533516 2.866982 0.000000 4 C 1.537292 2.541335 1.497325 0.000000 5 H 1.108086 2.152715 3.458072 2.176450 0.000000 6 H 1.114818 2.112665 2.977377 2.171967 1.769281 7 H 2.179636 3.006072 2.129901 1.112766 2.395179 8 H 2.172705 3.455234 2.149643 1.107887 2.607797 9 C 2.998939 2.176207 3.921510 3.536769 3.032754 10 C 3.268247 2.885425 3.459722 3.165224 3.359511 11 H 3.494170 3.954437 1.088660 2.192584 4.338414 12 H 2.197578 1.084165 3.943084 3.514575 2.491922 13 C 2.886692 2.517748 1.339884 2.501773 3.913731 14 C 2.565636 1.495863 2.500780 2.994108 3.493356 15 H 3.452196 2.157056 3.262359 3.835766 4.231261 16 H 3.105132 2.130754 3.180812 3.712027 4.062467 17 H 3.966088 3.485679 2.123328 3.496924 5.001078 18 O 3.266778 2.838974 4.836445 4.042367 2.805520 19 O 3.565366 3.671454 4.094360 3.365816 3.274750 20 C 3.567577 3.663924 4.912700 3.918014 2.914539 21 H 3.710666 3.351584 3.108829 3.223934 4.028833 22 H 3.604856 2.398741 4.437665 4.290963 3.774891 23 H 4.658658 4.665248 5.932973 4.982169 3.963535 24 H 3.224828 3.726609 4.866458 3.623309 2.342268 6 7 8 9 10 6 H 0.000000 7 H 3.063408 0.000000 8 H 2.377629 1.768396 0.000000 9 C 3.991423 3.254943 4.572677 0.000000 10 C 4.363762 2.548108 4.177410 1.393294 0.000000 11 H 3.847121 2.624478 2.444397 4.854415 4.175639 12 H 2.578630 3.920588 4.339420 2.379878 3.474428 13 C 3.276360 3.106137 3.317352 3.671817 3.514979 14 C 2.956928 3.568388 3.927711 2.903069 3.330569 15 H 3.980903 4.179903 4.855369 2.728020 3.224885 16 H 3.108216 4.469078 4.474411 3.843896 4.422676 17 H 4.268962 4.042828 4.214680 4.480334 4.263185 18 O 4.197362 3.665755 4.902494 1.409577 2.277716 19 O 4.665719 2.444390 4.144547 2.284973 1.389219 20 C 4.572500 3.215042 4.617374 2.302859 2.289630 21 H 4.749569 2.628987 4.220128 2.272765 1.064874 22 H 4.447559 4.177284 5.352977 1.072135 2.259324 23 H 5.647865 4.201927 5.656309 3.028615 2.991362 24 H 4.101913 3.010899 4.102722 2.988504 2.996224 11 12 13 14 15 11 H 0.000000 12 H 5.030956 0.000000 13 C 2.120664 3.497160 0.000000 14 C 3.495429 2.213614 1.499355 0.000000 15 H 4.168842 2.605055 2.141551 1.110677 0.000000 16 H 4.096832 2.510134 2.133258 1.116625 1.766721 17 H 2.476566 4.377010 1.088100 2.193132 2.488141 18 O 5.764912 2.702248 4.811174 3.993026 3.989403 19 O 4.683342 4.186386 4.517972 4.440140 4.518222 20 C 5.663969 3.822859 5.242127 4.797867 4.917426 21 H 3.633284 4.117249 3.157146 3.362274 3.201770 22 H 5.406232 2.320679 3.864393 2.815829 2.322075 23 H 6.639785 4.715299 6.228270 5.754369 5.741422 24 H 5.590227 3.900950 5.383163 5.008764 5.352397 16 17 18 19 20 16 H 0.000000 17 H 2.545275 0.000000 18 O 4.805026 5.726084 0.000000 19 O 5.495692 5.357562 2.333816 0.000000 20 C 5.720821 6.186784 1.452015 1.460535 0.000000 21 H 4.475483 3.714281 3.332608 2.069654 3.267454 22 H 3.596843 4.521268 2.067179 3.306322 3.245295 23 H 6.685022 7.123549 2.075709 2.083877 1.097503 24 H 5.842839 6.406276 2.084160 2.081856 1.096757 21 22 23 24 21 H 0.000000 22 H 2.903744 0.000000 23 H 3.915781 3.821511 0.000000 24 H 3.894212 3.950311 1.864563 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749920 0.252616 1.491110 2 6 0 0.695269 -1.047515 0.761570 3 6 0 2.197535 1.095086 -0.409772 4 6 0 1.163470 1.445997 0.614705 5 1 0 -0.217956 0.470433 1.984696 6 1 0 1.487601 0.139545 2.319277 7 1 0 0.270107 1.851478 0.089599 8 1 0 1.526829 2.268660 1.261707 9 6 0 -1.083661 -1.050898 -0.491935 10 6 0 -1.007584 0.108687 -1.260599 11 1 0 2.720075 1.944260 -0.846849 12 1 0 0.250054 -1.878529 1.296933 13 6 0 2.465776 -0.160419 -0.793234 14 6 0 1.788596 -1.363856 -0.209084 15 1 0 1.412748 -2.010028 -1.030547 16 1 0 2.557721 -1.981124 0.314631 17 1 0 3.217914 -0.377973 -1.548827 18 8 0 -2.122697 -0.902270 0.448926 19 8 0 -1.880745 1.072205 -0.771568 20 6 0 -2.617157 0.457767 0.329942 21 1 0 -0.369126 0.450609 -2.041251 22 1 0 -0.886846 -2.080706 -0.716058 23 1 0 -3.678054 0.413832 0.052307 24 1 0 -2.376507 1.005274 1.249290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9360728 0.8512118 0.7890949 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 380.3566349270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002368 -0.004362 -0.000587 Ang= -0.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0349 S= 0.6335 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.401945446224E-01 A.U. after 23 cycles NFock= 22 Conv=0.22D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0434 S= 0.6373 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0434, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503880 -0.000145008 0.000298688 2 6 -0.000458787 0.000233620 0.000113877 3 6 0.002277852 -0.001848782 -0.003402096 4 6 0.000230796 -0.000252142 0.000233131 5 1 -0.000242613 -0.000228661 -0.001085708 6 1 -0.000140525 0.000129394 0.000225483 7 1 -0.000760722 -0.000010647 -0.000110130 8 1 0.000280274 0.000231803 -0.000095478 9 6 -0.000546380 0.002842138 0.000445152 10 6 0.000047528 -0.003142624 0.000421096 11 1 -0.000188573 0.000260549 0.000066909 12 1 0.000083176 0.000026199 -0.000084856 13 6 -0.001726564 0.002880914 0.004215457 14 6 -0.000220598 -0.000943337 -0.000430980 15 1 -0.000159199 -0.000185559 0.000004199 16 1 0.000129015 -0.000070109 -0.000129040 17 1 -0.000137016 -0.000064729 -0.000133233 18 8 0.000262790 -0.000376457 -0.000046405 19 8 0.000500543 -0.000100005 -0.000170452 20 6 0.000480611 0.000472203 -0.000620059 21 1 -0.000138496 0.000052447 0.000173232 22 1 -0.000212763 0.000055571 0.000003953 23 1 -0.000010725 0.000059024 0.000014710 24 1 0.000146494 0.000124197 0.000092550 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215457 RMS 0.001011469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004086587 RMS 0.000397723 Search for a saddle point. Step number 55 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 54 55 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05859 -0.00012 0.00056 0.00188 0.00339 Eigenvalues --- 0.00614 0.00719 0.00911 0.01020 0.01198 Eigenvalues --- 0.01351 0.01612 0.01647 0.01759 0.02028 Eigenvalues --- 0.02230 0.02562 0.02690 0.02937 0.02967 Eigenvalues --- 0.03141 0.03273 0.03289 0.03640 0.03791 Eigenvalues --- 0.03973 0.04222 0.04446 0.04589 0.04934 Eigenvalues --- 0.05021 0.05562 0.05965 0.06319 0.06962 Eigenvalues --- 0.07440 0.08026 0.09654 0.10118 0.10626 Eigenvalues --- 0.12653 0.14598 0.19579 0.20197 0.22285 Eigenvalues --- 0.23245 0.23584 0.24069 0.25043 0.25221 Eigenvalues --- 0.25578 0.26116 0.26197 0.26452 0.26527 Eigenvalues --- 0.27465 0.28416 0.29012 0.30407 0.31646 Eigenvalues --- 0.33269 0.33321 0.35292 0.39823 0.45786 Eigenvalues --- 0.58346 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 0.82170 0.16772 0.13268 -0.11885 0.11185 D79 D70 D6 A27 R14 1 0.10836 -0.09839 -0.09322 -0.09108 0.09010 RFO step: Lambda0=3.268515350D-07 Lambda=-2.22364369D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.05832337 RMS(Int)= 0.00336424 Iteration 2 RMS(Cart)= 0.00413588 RMS(Int)= 0.00084303 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00084300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81915 -0.00049 0.00000 0.00047 -0.00075 2.81840 R2 2.90506 0.00005 0.00000 0.00042 -0.00068 2.90438 R3 2.09398 -0.00030 0.00000 0.00068 0.00048 2.09446 R4 2.10670 -0.00001 0.00000 -0.00131 -0.00131 2.10540 R5 4.11244 -0.00018 0.00000 -0.02158 -0.02079 4.09164 R6 2.04877 -0.00004 0.00000 0.00120 0.00120 2.04997 R7 2.82677 -0.00050 0.00000 0.00298 0.00273 2.82950 R8 2.82953 0.00011 0.00000 0.00232 0.00337 2.83290 R9 6.53793 0.00015 0.00000 0.24109 0.23940 6.77732 R10 2.05727 0.00021 0.00000 0.00056 0.00056 2.05783 R11 2.53201 -0.00409 0.00000 -0.01766 -0.01618 2.51583 R12 2.10282 0.00052 0.00000 0.00665 0.00719 2.11002 R13 2.09360 0.00005 0.00000 -0.00129 -0.00129 2.09231 R14 4.42624 -0.00020 0.00000 -0.07100 -0.07129 4.35496 R15 5.68977 -0.00027 0.00000 0.06608 0.06698 5.75676 R16 2.63294 -0.00235 0.00000 -0.00273 -0.00346 2.62949 R17 2.66371 -0.00029 0.00000 0.00064 0.00083 2.66454 R18 2.02604 -0.00012 0.00000 0.00151 0.00151 2.02755 R19 2.62524 -0.00059 0.00000 -0.00416 -0.00456 2.62069 R20 2.01232 -0.00009 0.00000 0.00068 0.00068 2.01300 R21 2.83337 0.00103 0.00000 0.00435 0.00568 2.83905 R22 2.05621 -0.00003 0.00000 0.00214 0.00214 2.05835 R23 2.09887 0.00007 0.00000 0.00148 0.00148 2.10036 R24 2.11012 0.00013 0.00000 -0.00148 -0.00148 2.10864 R25 2.74391 -0.00031 0.00000 0.00146 0.00226 2.74617 R26 2.76001 -0.00064 0.00000 -0.00157 -0.00183 2.75818 R27 2.07398 0.00000 0.00000 0.00039 0.00039 2.07437 R28 2.07257 -0.00011 0.00000 -0.00049 0.00017 2.07274 A1 1.99062 -0.00022 0.00000 0.00342 0.00218 1.99280 A2 1.93600 -0.00020 0.00000 -0.01051 -0.00922 1.92679 A3 1.87458 0.00025 0.00000 0.00670 0.00717 1.88175 A4 1.91380 0.00017 0.00000 -0.00301 -0.00354 1.91027 A5 1.90100 -0.00002 0.00000 0.00105 0.00138 1.90238 A6 1.84109 0.00004 0.00000 0.00279 0.00247 1.84356 A7 1.88913 0.00010 0.00000 -0.00734 -0.00746 1.88166 A8 2.02814 0.00014 0.00000 -0.00584 -0.00546 2.02268 A9 2.06559 -0.00018 0.00000 0.01200 0.01005 2.07565 A10 1.51833 -0.00003 0.00000 0.00869 0.00828 1.52661 A11 1.79607 -0.00002 0.00000 -0.00365 -0.00236 1.79371 A12 2.04707 0.00003 0.00000 -0.00581 -0.00444 2.04263 A13 1.15414 -0.00011 0.00000 -0.05566 -0.05554 1.09860 A14 2.00796 -0.00001 0.00000 -0.00606 -0.00293 2.00504 A15 2.15756 -0.00008 0.00000 -0.00668 -0.00971 2.14785 A16 2.17526 0.00008 0.00000 0.07197 0.07089 2.24615 A17 1.41813 -0.00014 0.00000 -0.01916 -0.01919 1.39895 A18 2.11754 0.00009 0.00000 0.01255 0.01238 2.12991 A19 1.97568 0.00007 0.00000 -0.01117 -0.01107 1.96461 A20 1.91338 -0.00015 0.00000 -0.00090 -0.00259 1.91080 A21 1.90893 0.00017 0.00000 0.00775 0.00759 1.91652 A22 1.89333 -0.00001 0.00000 0.00116 0.00173 1.89506 A23 1.92527 -0.00014 0.00000 0.00015 0.00031 1.92557 A24 1.84244 0.00007 0.00000 0.00399 0.00498 1.84742 A25 2.36027 0.00014 0.00000 0.04973 0.04973 2.41001 A26 2.00593 -0.00003 0.00000 -0.03636 -0.03851 1.96742 A27 1.84611 0.00011 0.00000 -0.01314 -0.01325 1.83286 A28 1.79049 -0.00018 0.00000 0.01239 0.01193 1.80242 A29 1.54263 0.00005 0.00000 0.01094 0.01143 1.55406 A30 1.89730 0.00038 0.00000 0.00094 0.00109 1.89839 A31 2.31048 -0.00017 0.00000 -0.00253 -0.00301 2.30747 A32 1.95641 -0.00024 0.00000 -0.00267 -0.00238 1.95403 A33 1.72359 0.00017 0.00000 -0.00855 -0.00994 1.71365 A34 1.87335 -0.00003 0.00000 -0.02725 -0.02731 1.84604 A35 1.08524 -0.00021 0.00000 0.02748 0.02823 1.11347 A36 1.92699 0.00030 0.00000 0.00283 0.00323 1.93021 A37 2.35239 -0.00002 0.00000 0.00205 0.00134 2.35373 A38 1.99567 -0.00028 0.00000 -0.00517 -0.00493 1.99074 A39 2.15337 0.00085 0.00000 0.01022 0.00885 2.16222 A40 2.12289 -0.00031 0.00000 0.00093 0.00160 2.12448 A41 2.00674 -0.00054 0.00000 -0.01097 -0.01031 1.99642 A42 1.99674 -0.00047 0.00000 0.00549 0.00236 1.99910 A43 1.93438 -0.00008 0.00000 -0.00437 -0.00328 1.93110 A44 1.89231 0.00024 0.00000 0.00453 0.00517 1.89748 A45 1.90884 0.00031 0.00000 -0.00799 -0.00727 1.90157 A46 1.89160 0.00013 0.00000 0.00462 0.00585 1.89745 A47 1.83212 -0.00009 0.00000 -0.00257 -0.00295 1.82917 A48 1.87034 -0.00042 0.00000 -0.00417 -0.00481 1.86553 A49 1.86566 -0.00015 0.00000 -0.00303 -0.00330 1.86236 A50 1.85891 -0.00011 0.00000 0.00369 0.00380 1.86271 A51 1.88852 0.00000 0.00000 0.00162 0.00176 1.89028 A52 1.90094 0.00006 0.00000 -0.00465 -0.00484 1.89609 A53 1.88962 0.00005 0.00000 -0.00020 -0.00033 1.88928 A54 1.88761 0.00009 0.00000 0.00103 0.00091 1.88852 A55 2.03101 -0.00010 0.00000 -0.00100 -0.00081 2.03020 A56 0.89572 0.00007 0.00000 -0.00144 -0.00275 0.89297 A57 1.92987 -0.00016 0.00000 -0.02792 -0.02775 1.90212 A58 1.58111 -0.00015 0.00000 -0.01798 -0.01758 1.56353 D1 -1.29660 0.00003 0.00000 -0.05190 -0.05234 -1.34893 D2 -2.96820 -0.00004 0.00000 -0.05604 -0.05610 -3.02430 D3 0.73543 -0.00004 0.00000 -0.05465 -0.05480 0.68063 D4 0.87461 -0.00007 0.00000 -0.06174 -0.06274 0.81187 D5 -0.79700 -0.00014 0.00000 -0.06588 -0.06650 -0.86349 D6 2.90664 -0.00014 0.00000 -0.06448 -0.06520 2.84144 D7 2.87824 0.00002 0.00000 -0.06011 -0.06059 2.81765 D8 1.20663 -0.00005 0.00000 -0.06425 -0.06435 1.14228 D9 -1.37292 -0.00004 0.00000 -0.06286 -0.06305 -1.43597 D10 -0.63825 -0.00004 0.00000 -0.05422 -0.05467 -0.69292 D11 1.47819 -0.00012 0.00000 -0.06095 -0.06169 1.41650 D12 -2.79260 -0.00003 0.00000 -0.05233 -0.05288 -2.84549 D13 -2.82130 0.00025 0.00000 -0.04044 -0.04129 -2.86258 D14 -0.70485 0.00017 0.00000 -0.04717 -0.04831 -0.75316 D15 1.30754 0.00026 0.00000 -0.03855 -0.03950 1.26804 D16 1.45531 0.00011 0.00000 -0.04271 -0.04307 1.41224 D17 -2.71143 0.00003 0.00000 -0.04944 -0.05009 -2.76152 D18 -0.69904 0.00013 0.00000 -0.04081 -0.04129 -0.74033 D19 -1.19426 0.00008 0.00000 -0.02062 -0.02056 -1.21482 D20 1.01994 -0.00023 0.00000 -0.02613 -0.02702 0.99292 D21 3.06447 -0.00014 0.00000 -0.02488 -0.02582 3.03865 D22 0.93518 0.00003 0.00000 0.04230 0.04241 0.97759 D23 -1.05212 -0.00035 0.00000 0.04107 0.04134 -1.01078 D24 -3.01191 -0.00010 0.00000 0.04055 0.04023 -2.97168 D25 2.97080 0.00018 0.00000 0.03832 0.03864 3.00944 D26 0.98349 -0.00020 0.00000 0.03709 0.03758 1.02107 D27 -0.97629 0.00004 0.00000 0.03656 0.03646 -0.93983 D28 -1.26475 0.00021 0.00000 0.03413 0.03584 -1.22891 D29 3.03113 -0.00018 0.00000 0.03290 0.03478 3.06591 D30 1.07134 0.00007 0.00000 0.03238 0.03367 1.10501 D31 -0.44980 -0.00003 0.00000 0.13806 0.13764 -0.31215 D32 -2.61775 -0.00001 0.00000 0.14808 0.14821 -2.46955 D33 1.66329 0.00001 0.00000 0.15094 0.15058 1.81387 D34 1.63137 -0.00002 0.00000 0.13281 0.13205 1.76343 D35 -0.53658 0.00000 0.00000 0.14282 0.14261 -0.39397 D36 -2.53873 0.00002 0.00000 0.14568 0.14499 -2.39374 D37 -3.02330 -0.00005 0.00000 0.13940 0.13921 -2.88409 D38 1.09193 -0.00003 0.00000 0.14941 0.14977 1.24170 D39 -0.91022 -0.00002 0.00000 0.15227 0.15214 -0.75808 D40 1.36601 -0.00023 0.00000 0.00047 -0.00009 1.36593 D41 -0.76170 -0.00007 0.00000 0.00817 0.00921 -0.75249 D42 -2.77184 -0.00007 0.00000 0.00266 0.00209 -2.76975 D43 -2.84665 -0.00017 0.00000 0.06722 0.06700 -2.77965 D44 1.30882 -0.00001 0.00000 0.07493 0.07630 1.38512 D45 -0.70132 -0.00001 0.00000 0.06941 0.06918 -0.63214 D46 0.31185 0.00002 0.00000 0.07970 0.07959 0.39144 D47 -1.81586 0.00018 0.00000 0.08741 0.08888 -1.72698 D48 2.45719 0.00018 0.00000 0.08189 0.08176 2.53895 D49 -1.39447 -0.00017 0.00000 -0.00674 -0.00805 -1.40252 D50 0.60720 0.00022 0.00000 -0.01572 -0.01662 0.59058 D51 2.50747 -0.00011 0.00000 -0.00522 -0.00640 2.50107 D52 3.05800 -0.00007 0.00000 0.05377 0.05440 3.11240 D53 -1.22351 0.00032 0.00000 0.04480 0.04583 -1.17768 D54 0.67675 -0.00001 0.00000 0.05530 0.05605 0.73281 D55 0.92503 -0.00010 0.00000 0.03376 0.03331 0.95833 D56 2.92670 0.00029 0.00000 0.02478 0.02474 2.95144 D57 -1.45622 -0.00005 0.00000 0.03528 0.03496 -1.42126 D58 -0.03347 0.00003 0.00000 0.00728 0.00756 -0.02591 D59 3.13052 -0.00017 0.00000 -0.00277 -0.00278 3.12774 D60 -0.96822 0.00025 0.00000 0.09760 0.09744 -0.87078 D61 2.19576 0.00005 0.00000 0.08756 0.08711 2.28287 D62 3.12606 0.00023 0.00000 0.02070 0.02119 -3.13593 D63 0.00686 0.00003 0.00000 0.01066 0.01085 0.01771 D64 0.30059 -0.00005 0.00000 0.09276 0.09064 0.39123 D65 2.46595 -0.00007 0.00000 0.07907 0.07639 2.54235 D66 -1.75377 -0.00021 0.00000 0.08193 0.08027 -1.67350 D67 -0.64169 0.00018 0.00000 0.04640 0.04726 -0.59443 D68 0.63866 0.00016 0.00000 0.04627 0.04680 0.68547 D69 0.01865 -0.00011 0.00000 -0.08776 -0.08632 -0.06767 D70 -2.00987 0.00000 0.00000 -0.06695 -0.06587 -2.07574 D71 0.14780 0.00016 0.00000 -0.03779 -0.03741 0.11040 D72 -1.81166 0.00002 0.00000 -0.00438 -0.00350 -1.81516 D73 1.18057 0.00005 0.00000 -0.00738 -0.00712 1.17345 D74 2.05993 0.00016 0.00000 -0.02936 -0.02951 2.03042 D75 0.10047 0.00002 0.00000 0.00405 0.00440 0.10487 D76 3.09270 0.00005 0.00000 0.00104 0.00078 3.09348 D77 -1.64292 0.00006 0.00000 -0.03919 -0.03919 -1.68211 D78 2.68080 -0.00008 0.00000 -0.00577 -0.00528 2.67552 D79 -0.61015 -0.00005 0.00000 -0.00878 -0.00890 -0.61905 D80 1.85314 0.00021 0.00000 0.00012 -0.00042 1.85272 D81 -0.09633 0.00002 0.00000 0.00888 0.00861 -0.08772 D82 -2.79971 0.00012 0.00000 0.01677 0.01666 -2.78304 D83 -1.92288 -0.00035 0.00000 0.00706 0.00810 -1.91478 D84 -0.06177 -0.00003 0.00000 -0.01468 -0.01490 -0.07667 D85 -3.08718 -0.00007 0.00000 -0.01286 -0.01252 -3.09969 D86 0.08780 -0.00001 0.00000 -0.11777 -0.11807 -0.03027 D87 2.26930 -0.00023 0.00000 -0.12586 -0.12645 2.14285 D88 -2.02568 -0.00011 0.00000 -0.13058 -0.13063 -2.15630 D89 -3.07483 0.00018 0.00000 -0.10821 -0.10830 3.10006 D90 -0.89332 -0.00004 0.00000 -0.11630 -0.11668 -1.01000 D91 1.09489 0.00008 0.00000 -0.12103 -0.12086 0.97403 D92 0.05790 -0.00006 0.00000 -0.01729 -0.01717 0.04073 D93 2.08609 -0.00006 0.00000 -0.01483 -0.01473 2.07136 D94 -1.97412 -0.00014 0.00000 -0.01812 -0.01781 -1.99192 D95 0.00123 0.00002 0.00000 0.01937 0.01942 0.02065 D96 -2.02623 0.00005 0.00000 0.01569 0.01558 -2.01065 D97 2.04214 0.00008 0.00000 0.01638 0.01620 2.05834 D98 0.71743 0.00006 0.00000 0.00290 0.00317 0.72060 D99 1.56248 0.00011 0.00000 0.00135 0.00051 1.56299 D100 -1.29614 0.00011 0.00000 0.00044 0.00075 -1.29539 D101 -0.45109 0.00016 0.00000 -0.00111 -0.00191 -0.45301 D102 2.85684 0.00004 0.00000 0.00058 0.00104 2.85787 D103 -2.58130 0.00010 0.00000 -0.00097 -0.00163 -2.58293 Item Value Threshold Converged? Maximum Force 0.004087 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.296887 0.001800 NO RMS Displacement 0.059652 0.001200 NO Predicted change in Energy=-1.729431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773366 -0.439627 1.403465 2 6 0 0.961862 -1.105310 0.082214 3 6 0 1.889780 1.598786 0.415457 4 6 0 0.830249 1.095282 1.348838 5 1 0 -0.183865 -0.757347 1.863008 6 1 0 1.571676 -0.808027 2.087761 7 1 0 -0.157701 1.492802 1.013179 8 1 0 0.989615 1.501302 2.366509 9 6 0 -0.895439 -0.932874 -1.017243 10 6 0 -1.163608 0.431831 -1.060127 11 1 0 2.210303 2.623666 0.596331 12 1 0 0.814667 -2.179983 0.067958 13 6 0 2.383545 0.870336 -0.583529 14 6 0 1.966634 -0.543261 -0.875106 15 1 0 1.588124 -0.600034 -1.918587 16 1 0 2.873500 -1.193335 -0.865006 17 1 0 3.144493 1.262772 -1.256865 18 8 0 -1.833727 -1.553115 -0.166915 19 8 0 -2.166615 0.760351 -0.160525 20 6 0 -2.635484 -0.493413 0.421340 21 1 0 -0.706776 1.273020 -1.527486 22 1 0 -0.504907 -1.614069 -1.748440 23 1 0 -3.680085 -0.643176 0.119107 24 1 0 -2.440761 -0.464363 1.500373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491432 0.000000 3 C 2.525405 2.878232 0.000000 4 C 1.536934 2.542492 1.499107 0.000000 5 H 1.108339 2.145926 3.456410 2.173714 0.000000 6 H 1.114127 2.117184 2.947972 2.172167 1.770595 7 H 2.180250 2.978306 2.135575 1.116573 2.405425 8 H 2.177480 3.466006 2.150908 1.107205 2.594622 9 C 2.981280 2.165204 4.027329 3.562269 2.972036 10 C 3.252782 2.861008 3.586406 3.196677 3.304354 11 H 3.478509 3.965878 1.088959 2.192436 4.332178 12 H 2.194111 1.084800 3.944074 3.516853 2.498633 13 C 2.873470 2.523406 1.331321 2.489452 3.902114 14 C 2.574202 1.497306 2.501964 2.986992 3.488230 15 H 3.424265 2.156551 3.220802 3.758262 4.179133 16 H 3.181917 2.135259 3.225403 3.783351 4.120634 17 H 3.949401 3.487811 2.117515 3.489049 4.989234 18 O 3.240815 2.842168 4.913058 4.050714 2.734206 19 O 3.539703 3.650615 4.181993 3.372173 3.213937 20 C 3.547917 3.664741 4.985513 3.923711 2.856310 21 H 3.703304 3.321437 3.259333 3.266080 3.986387 22 H 3.598306 2.400322 4.554055 4.326241 3.725534 23 H 4.639422 4.665041 6.011457 4.987744 3.908681 24 H 3.215682 3.741635 4.918049 3.626977 2.304544 6 7 8 9 10 6 H 0.000000 7 H 3.072342 0.000000 8 H 2.397811 1.774234 0.000000 9 C 3.967782 3.248196 4.574759 0.000000 10 C 4.350658 2.536948 4.185925 1.391464 0.000000 11 H 3.795883 2.657077 2.425554 4.989814 4.351008 12 H 2.556351 3.915137 4.343478 2.378530 3.465215 13 C 3.257580 3.065106 3.323234 3.767150 3.605791 14 C 3.000779 3.496280 3.955107 2.891965 3.283816 15 H 4.011777 4.002889 4.809976 2.662947 3.061653 16 H 3.249929 4.464424 4.610073 3.780994 4.356314 17 H 4.236565 4.013788 4.222468 4.604274 4.391913 18 O 4.151565 3.671417 4.870211 1.410014 2.277476 19 O 4.635669 2.439222 4.110559 2.284046 1.386807 20 C 4.536093 3.230284 4.572079 2.300088 2.284128 21 H 4.753117 2.608595 4.253593 2.271984 1.065232 22 H 4.436028 4.171300 5.373261 1.072936 2.256849 23 H 5.611041 4.215325 5.608538 3.021501 2.979747 24 H 4.069740 3.046345 4.047407 2.990972 2.998407 11 12 13 14 15 11 H 0.000000 12 H 5.030112 0.000000 13 C 2.120436 3.491455 0.000000 14 C 3.500562 2.212522 1.502362 0.000000 15 H 4.135718 2.653457 2.139407 1.111461 0.000000 16 H 4.140632 2.466310 2.139632 1.115842 1.764718 17 H 2.481749 4.363004 1.089233 2.189715 2.515991 18 O 5.863636 2.731689 4.881810 3.995508 3.960528 19 O 4.816865 4.193544 4.571104 4.392468 4.363427 20 C 5.764413 3.856545 5.297191 4.781500 4.829647 21 H 3.852817 4.096762 3.256270 3.297211 2.987952 22 H 5.552362 2.315348 3.984024 2.831582 2.331951 23 H 6.752532 4.750494 6.289041 5.734446 5.648724 24 H 5.655582 3.948795 5.421992 5.007419 5.285792 16 17 18 19 20 16 H 0.000000 17 H 2.501890 0.000000 18 O 4.772290 5.822361 0.000000 19 O 5.451233 5.446307 2.337302 0.000000 20 C 5.700305 6.269665 1.453213 1.459565 0.000000 21 H 4.397745 3.860779 3.332899 2.064593 3.261614 22 H 3.517258 4.672899 2.066567 3.304636 3.240860 23 H 6.649859 7.218089 2.078181 2.082949 1.097710 24 H 5.862404 6.463777 2.081759 2.081745 1.096847 21 22 23 24 21 H 0.000000 22 H 2.902560 0.000000 23 H 3.901749 3.809478 0.000000 24 H 3.897837 3.952739 1.864349 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732161 0.315854 1.451632 2 6 0 0.676152 -1.016053 0.782861 3 6 0 2.290516 1.056878 -0.392299 4 6 0 1.183503 1.462791 0.533487 5 1 0 -0.251078 0.565589 1.898052 6 1 0 1.439704 0.237483 2.308674 7 1 0 0.317719 1.812225 -0.078925 8 1 0 1.492588 2.332969 1.144356 9 6 0 -1.123914 -1.078617 -0.418786 10 6 0 -1.029724 0.020647 -1.266677 11 1 0 2.874992 1.881784 -0.796959 12 1 0 0.254033 -1.824007 1.370924 13 6 0 2.528345 -0.209021 -0.728977 14 6 0 1.744411 -1.377343 -0.202136 15 1 0 1.313554 -1.938864 -1.059108 16 1 0 2.450389 -2.093245 0.281788 17 1 0 3.331264 -0.478341 -1.413971 18 8 0 -2.148430 -0.840757 0.520326 19 8 0 -1.867510 1.039709 -0.839054 20 6 0 -2.617231 0.516815 0.298851 21 1 0 -0.393298 0.292628 -2.076435 22 1 0 -0.960242 -2.127123 -0.577023 23 1 0 -3.678336 0.474119 0.021001 24 1 0 -2.369079 1.121448 1.179710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9644296 0.8406023 0.7781661 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 380.1453601822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.022787 0.002584 0.006854 Ang= 2.74 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0434 S= 0.6373 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.401205519976E-01 A.U. after 23 cycles NFock= 22 Conv=0.57D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0394 S= 0.6355 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0394, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000447835 0.000139859 0.001041190 2 6 -0.000783970 0.000422335 -0.001295993 3 6 -0.003867578 0.003622595 0.004569072 4 6 -0.000432249 0.000284454 -0.000813128 5 1 -0.000259643 -0.000499434 -0.000394474 6 1 0.000018019 0.000044006 0.000005531 7 1 0.001115828 -0.000339251 0.000683999 8 1 -0.000120169 -0.000252987 -0.000046010 9 6 0.001379996 -0.000641827 0.000488394 10 6 0.000599047 0.000693964 -0.000804847 11 1 0.000553858 -0.000087184 -0.000043122 12 1 0.000180289 -0.000009459 -0.000111147 13 6 0.002939120 -0.003717357 -0.005229307 14 6 0.000060458 -0.000183928 0.000675723 15 1 0.000048304 -0.000028145 0.000041920 16 1 -0.000007269 0.000291631 0.000221223 17 1 0.000004095 0.000060702 -0.000103947 18 8 -0.000085805 0.001025647 -0.000206448 19 8 -0.000506216 -0.000390613 0.000324565 20 6 -0.000366480 -0.000645626 0.000815934 21 1 0.000119379 -0.000068128 -0.000054120 22 1 -0.000237554 -0.000003196 0.000076855 23 1 0.000083259 -0.000082526 -0.000022165 24 1 0.000013115 0.000364470 0.000180303 ------------------------------------------------------------------- Cartesian Forces: Max 0.005229307 RMS 0.001258296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005994419 RMS 0.000495649 Search for a saddle point. Step number 56 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 55 56 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05852 -0.00005 0.00050 0.00242 0.00335 Eigenvalues --- 0.00612 0.00721 0.00889 0.00996 0.01190 Eigenvalues --- 0.01353 0.01597 0.01609 0.01749 0.02025 Eigenvalues --- 0.02213 0.02561 0.02690 0.02931 0.02963 Eigenvalues --- 0.03123 0.03263 0.03288 0.03624 0.03775 Eigenvalues --- 0.03968 0.04217 0.04426 0.04577 0.04926 Eigenvalues --- 0.04984 0.05553 0.05959 0.06320 0.06960 Eigenvalues --- 0.07391 0.08015 0.09517 0.10135 0.10636 Eigenvalues --- 0.12583 0.14582 0.19520 0.20121 0.22248 Eigenvalues --- 0.23197 0.23457 0.24040 0.25021 0.25213 Eigenvalues --- 0.25566 0.26108 0.26191 0.26430 0.26518 Eigenvalues --- 0.27449 0.28408 0.28938 0.30378 0.31553 Eigenvalues --- 0.33016 0.33234 0.34967 0.39649 0.45724 Eigenvalues --- 0.58265 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 0.82109 0.16364 0.13233 -0.11971 0.11262 D79 D70 D6 A27 R14 1 0.10976 -0.09492 -0.09299 -0.08961 0.08745 RFO step: Lambda0=2.295837048D-05 Lambda=-4.05550079D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.03088661 RMS(Int)= 0.00106831 Iteration 2 RMS(Cart)= 0.00081999 RMS(Int)= 0.00039924 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00039924 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81840 0.00079 0.00000 0.00041 0.00039 2.81879 R2 2.90438 0.00022 0.00000 0.00080 0.00005 2.90443 R3 2.09446 -0.00001 0.00000 0.00089 0.00101 2.09547 R4 2.10540 0.00000 0.00000 -0.00013 -0.00013 2.10527 R5 4.09164 -0.00079 0.00000 0.01166 0.01108 4.10272 R6 2.04997 -0.00001 0.00000 -0.00047 -0.00047 2.04950 R7 2.82950 0.00003 0.00000 -0.00008 0.00005 2.82955 R8 2.83290 0.00000 0.00000 -0.00668 -0.00688 2.82602 R9 6.77732 -0.00030 0.00000 -0.06482 -0.06447 6.71286 R10 2.05783 0.00007 0.00000 -0.00062 -0.00062 2.05721 R11 2.51583 0.00599 0.00000 0.00990 0.00987 2.52570 R12 2.11002 -0.00108 0.00000 -0.00839 -0.00899 2.10103 R13 2.09231 -0.00015 0.00000 0.00093 0.00093 2.09325 R14 4.35496 -0.00034 0.00000 -0.18613 -0.18532 4.16964 R15 5.75676 0.00023 0.00000 -0.20550 -0.20553 5.55122 R16 2.62949 0.00033 0.00000 0.00541 0.00532 2.63480 R17 2.66454 0.00008 0.00000 0.00168 0.00135 2.66589 R18 2.02755 -0.00014 0.00000 -0.00118 -0.00118 2.02638 R19 2.62069 0.00079 0.00000 0.00456 0.00501 2.62569 R20 2.01300 0.00002 0.00000 -0.00056 -0.00056 2.01244 R21 2.83905 -0.00066 0.00000 -0.00457 -0.00448 2.83457 R22 2.05835 0.00009 0.00000 -0.00143 -0.00143 2.05693 R23 2.10036 -0.00005 0.00000 0.00042 0.00042 2.10078 R24 2.10864 -0.00017 0.00000 -0.00045 -0.00045 2.10818 R25 2.74617 -0.00020 0.00000 0.00169 0.00110 2.74728 R26 2.75818 0.00007 0.00000 0.00220 0.00268 2.76086 R27 2.07437 -0.00006 0.00000 -0.00087 -0.00087 2.07350 R28 2.07274 -0.00014 0.00000 0.00426 0.00445 2.07719 A1 1.99280 0.00014 0.00000 0.00488 0.00471 1.99751 A2 1.92679 0.00002 0.00000 -0.01379 -0.01289 1.91390 A3 1.88175 -0.00013 0.00000 0.00002 -0.00007 1.88168 A4 1.91027 -0.00006 0.00000 0.00901 0.00784 1.91811 A5 1.90238 0.00003 0.00000 -0.00189 -0.00178 1.90059 A6 1.84356 -0.00001 0.00000 0.00149 0.00194 1.84550 A7 1.88166 -0.00021 0.00000 -0.01807 -0.01837 1.86329 A8 2.02268 -0.00014 0.00000 -0.00088 -0.00052 2.02217 A9 2.07565 0.00048 0.00000 0.00647 0.00620 2.08184 A10 1.52661 0.00016 0.00000 0.00548 0.00524 1.53185 A11 1.79371 0.00003 0.00000 0.00512 0.00554 1.79925 A12 2.04263 -0.00037 0.00000 -0.00160 -0.00162 2.04101 A13 1.09860 0.00003 0.00000 0.02232 0.02191 1.12051 A14 2.00504 0.00028 0.00000 0.00319 0.00344 2.00848 A15 2.14785 -0.00027 0.00000 0.00739 0.00717 2.15502 A16 2.24615 0.00024 0.00000 -0.00562 -0.00563 2.24052 A17 1.39895 -0.00015 0.00000 -0.00773 -0.00769 1.39126 A18 2.12991 0.00000 0.00000 -0.01050 -0.01053 2.11938 A19 1.96461 0.00018 0.00000 0.00749 0.00761 1.97222 A20 1.91080 -0.00007 0.00000 0.00652 0.00613 1.91693 A21 1.91652 -0.00012 0.00000 -0.00775 -0.00773 1.90879 A22 1.89506 0.00007 0.00000 -0.00525 -0.00512 1.88994 A23 1.92557 0.00001 0.00000 0.00351 0.00359 1.92916 A24 1.84742 -0.00009 0.00000 -0.00520 -0.00519 1.84222 A25 2.41001 0.00016 0.00000 0.00975 0.00732 2.41733 A26 1.96742 0.00021 0.00000 -0.00465 -0.00500 1.96242 A27 1.83286 0.00016 0.00000 -0.01279 -0.01306 1.81980 A28 1.80242 0.00011 0.00000 0.00223 0.00202 1.80444 A29 1.55406 -0.00013 0.00000 0.00352 0.00371 1.55777 A30 1.89839 -0.00030 0.00000 -0.00122 -0.00116 1.89723 A31 2.30747 0.00014 0.00000 0.00545 0.00575 2.31322 A32 1.95403 0.00011 0.00000 0.00017 -0.00009 1.95394 A33 1.71365 0.00009 0.00000 0.01898 0.01874 1.73239 A34 1.84604 -0.00014 0.00000 -0.03419 -0.03415 1.81189 A35 1.11347 0.00009 0.00000 -0.01190 -0.01140 1.10207 A36 1.93021 -0.00027 0.00000 -0.00338 -0.00350 1.92671 A37 2.35373 0.00010 0.00000 -0.00786 -0.00778 2.34595 A38 1.99074 0.00017 0.00000 0.00840 0.00819 1.99893 A39 2.16222 -0.00107 0.00000 -0.00587 -0.00604 2.15618 A40 2.12448 0.00053 0.00000 -0.00112 -0.00105 2.12344 A41 1.99642 0.00054 0.00000 0.00693 0.00701 2.00343 A42 1.99910 0.00057 0.00000 0.00326 0.00328 2.00238 A43 1.93110 -0.00018 0.00000 -0.00107 -0.00115 1.92995 A44 1.89748 -0.00008 0.00000 0.00015 0.00022 1.89770 A45 1.90157 -0.00021 0.00000 -0.00269 -0.00282 1.89875 A46 1.89745 -0.00028 0.00000 -0.00099 -0.00088 1.89657 A47 1.82917 0.00014 0.00000 0.00119 0.00119 1.83036 A48 1.86553 0.00069 0.00000 0.00417 0.00434 1.86987 A49 1.86236 0.00030 0.00000 0.00494 0.00457 1.86693 A50 1.86271 -0.00042 0.00000 -0.00452 -0.00459 1.85812 A51 1.89028 0.00006 0.00000 0.00148 0.00139 1.89168 A52 1.89609 0.00017 0.00000 -0.00277 -0.00296 1.89313 A53 1.88928 0.00000 0.00000 -0.00047 -0.00024 1.88905 A54 1.88852 0.00013 0.00000 0.00208 0.00201 1.89052 A55 2.03020 0.00001 0.00000 0.00348 0.00364 2.03384 A56 0.89297 -0.00016 0.00000 0.03786 0.03890 0.93187 A57 1.90212 -0.00015 0.00000 0.01211 0.01083 1.91295 A58 1.56353 0.00005 0.00000 0.03924 0.03890 1.60243 D1 -1.34893 0.00004 0.00000 -0.02344 -0.02374 -1.37267 D2 -3.02430 0.00001 0.00000 -0.02011 -0.02013 -3.04443 D3 0.68063 0.00021 0.00000 -0.02667 -0.02689 0.65374 D4 0.81187 0.00008 0.00000 -0.01872 -0.02002 0.79185 D5 -0.86349 0.00005 0.00000 -0.01539 -0.01641 -0.87990 D6 2.84144 0.00025 0.00000 -0.02195 -0.02317 2.81827 D7 2.81765 0.00000 0.00000 -0.02421 -0.02448 2.79316 D8 1.14228 -0.00003 0.00000 -0.02088 -0.02088 1.12141 D9 -1.43597 0.00017 0.00000 -0.02744 -0.02763 -1.46361 D10 -0.69292 0.00006 0.00000 0.04048 0.04067 -0.65225 D11 1.41650 0.00022 0.00000 0.04330 0.04355 1.46005 D12 -2.84549 0.00000 0.00000 0.03637 0.03639 -2.80910 D13 -2.86258 -0.00002 0.00000 0.04802 0.04805 -2.81453 D14 -0.75316 0.00014 0.00000 0.05085 0.05093 -0.70223 D15 1.26804 -0.00008 0.00000 0.04391 0.04377 1.31181 D16 1.41224 0.00001 0.00000 0.04238 0.04243 1.45466 D17 -2.76152 0.00017 0.00000 0.04521 0.04531 -2.71622 D18 -0.74033 -0.00005 0.00000 0.03827 0.03814 -0.70219 D19 -1.21482 -0.00025 0.00000 -0.10454 -0.10429 -1.31911 D20 0.99292 -0.00010 0.00000 -0.10161 -0.10182 0.89109 D21 3.03865 -0.00009 0.00000 -0.09855 -0.09893 2.93972 D22 0.97759 0.00005 0.00000 0.03978 0.03908 1.01667 D23 -1.01078 0.00028 0.00000 0.04506 0.04445 -0.96633 D24 -2.97168 0.00019 0.00000 0.04383 0.04345 -2.92823 D25 3.00944 -0.00007 0.00000 0.03870 0.03827 3.04770 D26 1.02107 0.00016 0.00000 0.04398 0.04363 1.06471 D27 -0.93983 0.00007 0.00000 0.04275 0.04264 -0.89719 D28 -1.22891 -0.00041 0.00000 0.03867 0.03823 -1.19068 D29 3.06591 -0.00019 0.00000 0.04394 0.04360 3.10951 D30 1.10501 -0.00027 0.00000 0.04272 0.04260 1.14761 D31 -0.31215 -0.00012 0.00000 -0.00247 -0.00254 -0.31469 D32 -2.46955 -0.00013 0.00000 -0.00049 -0.00034 -2.46989 D33 1.81387 -0.00016 0.00000 -0.00142 -0.00126 1.81260 D34 1.76343 -0.00010 0.00000 -0.01796 -0.01828 1.74515 D35 -0.39397 -0.00011 0.00000 -0.01599 -0.01608 -0.41005 D36 -2.39374 -0.00013 0.00000 -0.01691 -0.01701 -2.41075 D37 -2.88409 0.00000 0.00000 -0.00937 -0.00975 -2.89384 D38 1.24170 -0.00001 0.00000 -0.00739 -0.00755 1.23415 D39 -0.75808 -0.00003 0.00000 -0.00832 -0.00847 -0.76655 D40 1.36593 -0.00009 0.00000 -0.02056 -0.02093 1.34499 D41 -0.75249 -0.00017 0.00000 -0.03001 -0.03005 -0.78254 D42 -2.76975 -0.00011 0.00000 -0.02269 -0.02287 -2.79262 D43 -2.77965 0.00010 0.00000 -0.02298 -0.02318 -2.80284 D44 1.38512 0.00002 0.00000 -0.03242 -0.03231 1.35281 D45 -0.63214 0.00009 0.00000 -0.02510 -0.02512 -0.65726 D46 0.39144 -0.00017 0.00000 -0.02570 -0.02596 0.36547 D47 -1.72698 -0.00025 0.00000 -0.03514 -0.03509 -1.76206 D48 2.53895 -0.00018 0.00000 -0.02782 -0.02790 2.51105 D49 -1.40252 0.00030 0.00000 0.03809 0.03811 -1.36442 D50 0.59058 0.00000 0.00000 0.03182 0.03130 0.62188 D51 2.50107 0.00026 0.00000 0.05418 0.05422 2.55529 D52 3.11240 -0.00001 0.00000 0.01587 0.01611 3.12851 D53 -1.17768 -0.00031 0.00000 0.00960 0.00930 -1.16838 D54 0.73281 -0.00005 0.00000 0.03196 0.03223 0.76503 D55 0.95833 0.00004 0.00000 0.03807 0.03805 0.99638 D56 2.95144 -0.00025 0.00000 0.03180 0.03124 2.98268 D57 -1.42126 0.00001 0.00000 0.05417 0.05416 -1.36710 D58 -0.02591 0.00008 0.00000 -0.00307 -0.00304 -0.02895 D59 3.12774 0.00012 0.00000 0.00329 0.00327 3.13101 D60 -0.87078 -0.00002 0.00000 -0.02135 -0.02099 -0.89177 D61 2.28287 0.00001 0.00000 -0.01499 -0.01469 2.26818 D62 -3.13593 -0.00021 0.00000 -0.00624 -0.00624 3.14101 D63 0.01771 -0.00018 0.00000 0.00012 0.00006 0.01778 D64 0.39123 0.00000 0.00000 -0.00911 -0.00961 0.38162 D65 2.54235 0.00022 0.00000 0.00090 0.00039 2.54273 D66 -1.67350 0.00022 0.00000 -0.00044 -0.00074 -1.67424 D67 -0.59443 0.00000 0.00000 0.06640 0.06713 -0.52730 D68 0.68547 0.00013 0.00000 0.13329 0.13339 0.81886 D69 -0.06767 -0.00007 0.00000 -0.01538 -0.01498 -0.08265 D70 -2.07574 0.00012 0.00000 0.01794 0.01659 -2.05914 D71 0.11040 -0.00025 0.00000 -0.02934 -0.02939 0.08100 D72 -1.81516 -0.00006 0.00000 0.00090 0.00101 -1.81415 D73 1.17345 -0.00006 0.00000 -0.02360 -0.02352 1.14993 D74 2.03042 -0.00018 0.00000 -0.03318 -0.03352 1.99690 D75 0.10487 0.00001 0.00000 -0.00294 -0.00311 0.10175 D76 3.09348 0.00002 0.00000 -0.02745 -0.02765 3.06583 D77 -1.68211 -0.00029 0.00000 -0.02433 -0.02444 -1.70655 D78 2.67552 -0.00010 0.00000 0.00591 0.00596 2.68148 D79 -0.61905 -0.00010 0.00000 -0.01859 -0.01857 -0.63762 D80 1.85272 -0.00001 0.00000 -0.02693 -0.02718 1.82554 D81 -0.08772 -0.00012 0.00000 -0.01311 -0.01299 -0.10071 D82 -2.78304 -0.00008 0.00000 -0.02203 -0.02223 -2.80528 D83 -1.91478 0.00010 0.00000 0.01277 0.01306 -1.90173 D84 -0.07667 0.00003 0.00000 0.01708 0.01723 -0.05944 D85 -3.09969 0.00002 0.00000 0.03740 0.03776 -3.06193 D86 -0.03027 0.00008 0.00000 0.01786 0.01805 -0.01223 D87 2.14285 0.00010 0.00000 0.01671 0.01670 2.15954 D88 -2.15630 0.00000 0.00000 0.01619 0.01617 -2.14013 D89 3.10006 0.00005 0.00000 0.01188 0.01209 3.11216 D90 -1.01000 0.00007 0.00000 0.01073 0.01074 -0.99926 D91 0.97403 -0.00003 0.00000 0.01021 0.01022 0.98425 D92 0.04073 0.00013 0.00000 0.02296 0.02286 0.06359 D93 2.07136 -0.00006 0.00000 0.02081 0.02090 2.09226 D94 -1.99192 0.00011 0.00000 0.02430 0.02440 -1.96752 D95 0.02065 -0.00009 0.00000 -0.02434 -0.02434 -0.00369 D96 -2.01065 0.00006 0.00000 -0.02349 -0.02348 -2.03413 D97 2.05834 -0.00004 0.00000 -0.02887 -0.02917 2.02917 D98 0.72060 -0.00028 0.00000 -0.03561 -0.03567 0.68493 D99 1.56299 -0.00038 0.00000 0.02069 0.02135 1.58434 D100 -1.29539 0.00005 0.00000 -0.02994 -0.02977 -1.32516 D101 -0.45301 -0.00005 0.00000 0.02636 0.02725 -0.42575 D102 2.85787 -0.00006 0.00000 -0.03338 -0.03360 2.82427 D103 -2.58293 -0.00016 0.00000 0.02291 0.02342 -2.55951 Item Value Threshold Converged? Maximum Force 0.005994 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.133372 0.001800 NO RMS Displacement 0.031173 0.001200 NO Predicted change in Energy=-2.189456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751737 -0.456608 1.394093 2 6 0 0.970568 -1.114907 0.073586 3 6 0 1.851694 1.600448 0.417658 4 6 0 0.811738 1.078737 1.357190 5 1 0 -0.217905 -0.786327 1.819161 6 1 0 1.532150 -0.831424 2.095232 7 1 0 -0.174754 1.487436 1.047454 8 1 0 0.984686 1.464283 2.381124 9 6 0 -0.896480 -0.954782 -1.022780 10 6 0 -1.139240 0.416577 -1.089500 11 1 0 2.157905 2.630142 0.593955 12 1 0 0.840456 -2.191452 0.054316 13 6 0 2.359489 0.885227 -0.590784 14 6 0 1.972455 -0.535539 -0.876443 15 1 0 1.602982 -0.602565 -1.922789 16 1 0 2.891936 -1.166988 -0.856459 17 1 0 3.109118 1.298064 -1.263396 18 8 0 -1.838669 -1.539060 -0.150398 19 8 0 -2.131295 0.777169 -0.185958 20 6 0 -2.604586 -0.454386 0.441530 21 1 0 -0.653683 1.237182 -1.563773 22 1 0 -0.520868 -1.660153 -1.737777 23 1 0 -3.660405 -0.591197 0.176036 24 1 0 -2.370184 -0.407663 1.514433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491637 0.000000 3 C 2.528796 2.875399 0.000000 4 C 1.536960 2.546555 1.495464 0.000000 5 H 1.108875 2.137163 3.456030 2.179918 0.000000 6 H 1.114059 2.117259 2.971593 2.170810 1.772270 7 H 2.181250 3.005390 2.125066 1.111817 2.401539 8 H 2.172169 3.460802 2.150684 1.107699 2.612905 9 C 2.967502 2.171065 4.019518 3.566156 2.926682 10 C 3.241370 2.854733 3.552290 3.198603 3.279656 11 H 3.485047 3.963073 1.088630 2.191244 4.337956 12 H 2.193754 1.084550 3.941209 3.520290 2.491823 13 C 2.885329 2.524089 1.336545 2.495513 3.904470 14 C 2.579091 1.497331 2.500344 2.990363 3.482363 15 H 3.427481 2.155912 3.223789 3.769762 4.165524 16 H 3.185917 2.135263 3.219344 3.777664 4.120067 17 H 3.962116 3.490465 2.120965 3.491924 4.991585 18 O 3.204272 2.849892 4.878317 4.018748 2.659445 19 O 3.511502 3.642646 4.111733 3.336719 3.182151 20 C 3.488881 3.654230 4.907275 3.854889 2.775662 21 H 3.686882 3.294155 3.214801 3.271787 3.965946 22 H 3.588405 2.408881 4.572359 4.342370 3.675209 23 H 4.579168 4.661618 5.936744 4.917709 3.819521 24 H 3.124623 3.706326 4.802049 3.515499 2.206479 6 7 8 9 10 6 H 0.000000 7 H 3.064061 0.000000 8 H 2.377335 1.767346 0.000000 9 C 3.954169 3.281949 4.580090 0.000000 10 C 4.340086 2.577508 4.201664 1.394278 0.000000 11 H 3.824636 2.636804 2.435086 4.979436 4.313358 12 H 2.548225 3.943500 4.335809 2.388814 3.468332 13 C 3.293336 3.077152 3.325301 3.764782 3.565032 14 C 3.018653 3.521976 3.948002 2.903096 3.261069 15 H 4.025157 4.043611 4.814335 2.679810 3.041842 16 H 3.267123 4.480562 4.587279 3.797998 4.337322 17 H 4.278075 4.019914 4.221773 4.601959 4.342327 18 O 4.111693 3.655563 4.837355 1.410727 2.279392 19 O 4.605674 2.419471 4.095287 2.285760 1.389456 20 C 4.470959 3.168896 4.508458 2.304827 2.291259 21 H 4.737648 2.666553 4.277621 2.270755 1.064938 22 H 4.426469 4.217182 5.384620 1.072312 2.261738 23 H 5.541088 4.150885 5.537534 3.034573 2.995573 24 H 3.968011 2.937580 3.938335 2.984726 2.995840 11 12 13 14 15 11 H 0.000000 12 H 5.027390 0.000000 13 C 2.118719 3.491356 0.000000 14 C 3.495426 2.211285 1.499991 0.000000 15 H 4.134288 2.648576 2.135431 1.111685 0.000000 16 H 4.130459 2.467308 2.136742 1.115603 1.765513 17 H 2.475680 4.365766 1.088479 2.191766 2.513093 18 O 5.823136 2.765002 4.867816 4.007351 3.982883 19 O 4.736984 4.207345 4.510289 4.363570 4.343395 20 C 5.676167 3.877583 5.244261 4.763711 4.828622 21 H 3.808039 4.075070 3.185873 3.242155 2.933615 22 H 5.569509 2.312374 4.011360 2.867632 2.379803 23 H 6.663664 4.778429 6.245555 5.730613 5.666431 24 H 5.529839 3.952474 5.336038 4.958946 5.257236 16 17 18 19 20 16 H 0.000000 17 H 2.507837 0.000000 18 O 4.797456 5.811078 0.000000 19 O 5.427907 5.375327 2.334911 0.000000 20 C 5.692480 6.214842 1.453797 1.460984 0.000000 21 H 4.341859 3.775262 3.333067 2.072033 3.269352 22 H 3.559096 4.706685 2.066648 3.307894 3.247327 23 H 6.658134 7.174100 2.079357 2.083661 1.097250 24 H 5.821306 6.375624 2.081881 2.086199 1.099204 21 22 23 24 21 H 0.000000 22 H 2.905593 0.000000 23 H 3.925593 3.829104 0.000000 24 H 3.889375 3.945322 1.868064 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701287 0.312838 1.454242 2 6 0 0.681464 -1.023995 0.792830 3 6 0 2.251801 1.072384 -0.393406 4 6 0 1.155942 1.465673 0.545119 5 1 0 -0.300323 0.536029 1.874441 6 1 0 1.388751 0.250274 2.328660 7 1 0 0.296282 1.832973 -0.056722 8 1 0 1.469422 2.324711 1.170245 9 6 0 -1.127937 -1.103339 -0.404373 10 6 0 -1.009259 -0.023528 -1.278407 11 1 0 2.822440 1.900855 -0.809485 12 1 0 0.275687 -1.838072 1.383485 13 6 0 2.510157 -0.193432 -0.735918 14 6 0 1.755084 -1.369828 -0.191922 15 1 0 1.333667 -1.949053 -1.042069 16 1 0 2.479110 -2.063939 0.296511 17 1 0 3.309837 -0.445738 -1.429921 18 8 0 -2.148776 -0.820997 0.527464 19 8 0 -1.831571 1.020401 -0.872694 20 6 0 -2.579204 0.547142 0.289865 21 1 0 -0.349473 0.218662 -2.078481 22 1 0 -0.981186 -2.157995 -0.530932 23 1 0 -3.645300 0.534449 0.030567 24 1 0 -2.292144 1.158119 1.157363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9476216 0.8521398 0.7895744 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 380.7033640770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003958 0.001899 -0.001103 Ang= 0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0394 S= 0.6355 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.401742860219E-01 A.U. after 22 cycles NFock= 21 Conv=0.67D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0431 S= 0.6371 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0431, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000284958 -0.000790928 0.000083740 2 6 0.000043508 0.000897073 -0.001362950 3 6 0.001099101 0.000935270 -0.001387341 4 6 -0.000308914 -0.001011036 0.000937973 5 1 -0.000103958 0.000301532 0.000380192 6 1 -0.000052604 -0.000006299 0.000034577 7 1 -0.001506842 -0.000074854 -0.000255240 8 1 0.000353894 0.000221578 -0.000049401 9 6 -0.000549020 0.002368462 0.001277680 10 6 -0.000023490 -0.003163001 0.001277977 11 1 0.000230491 0.000323475 0.000294307 12 1 0.000063095 0.000010271 -0.000229493 13 6 0.000096302 0.000120623 0.001216959 14 6 -0.000530200 -0.000958315 -0.000046610 15 1 -0.000065051 -0.000431212 -0.000017783 16 1 0.000066406 0.000031014 0.000204110 17 1 -0.000159572 -0.000007528 -0.000234477 18 8 0.000239229 0.000731787 -0.000487617 19 8 0.000554948 -0.000427081 -0.000226922 20 6 0.001533544 -0.000062390 -0.000655304 21 1 -0.000783292 0.000310697 0.000037477 22 1 -0.000264417 0.000175904 0.000081076 23 1 0.000183253 -0.000086877 -0.000012393 24 1 -0.000401369 0.000591834 -0.000860538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163001 RMS 0.000753955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230890 RMS 0.000329612 Search for a saddle point. Step number 57 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 56 57 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05848 0.00019 0.00059 0.00255 0.00332 Eigenvalues --- 0.00594 0.00677 0.00815 0.00988 0.01193 Eigenvalues --- 0.01345 0.01558 0.01605 0.01708 0.02025 Eigenvalues --- 0.02228 0.02538 0.02696 0.02940 0.02949 Eigenvalues --- 0.03095 0.03265 0.03284 0.03615 0.03770 Eigenvalues --- 0.03968 0.04211 0.04399 0.04589 0.04929 Eigenvalues --- 0.04987 0.05558 0.05972 0.06319 0.06959 Eigenvalues --- 0.07413 0.08024 0.09574 0.10128 0.10629 Eigenvalues --- 0.12603 0.14594 0.19491 0.20096 0.22278 Eigenvalues --- 0.23223 0.23472 0.24021 0.25038 0.25218 Eigenvalues --- 0.25567 0.26114 0.26193 0.26434 0.26523 Eigenvalues --- 0.27450 0.28407 0.28926 0.30384 0.31530 Eigenvalues --- 0.33077 0.33254 0.35034 0.39708 0.45781 Eigenvalues --- 0.58331 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82154 -0.16440 -0.13228 0.11855 -0.11374 D79 D70 D6 A57 R14 1 -0.11001 0.09557 0.09333 -0.08893 -0.08880 RFO step: Lambda0=3.332951939D-06 Lambda=-2.66424100D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04086500 RMS(Int)= 0.00105675 Iteration 2 RMS(Cart)= 0.00124444 RMS(Int)= 0.00037040 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00037040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81879 0.00020 0.00000 -0.00004 -0.00060 2.81819 R2 2.90443 0.00010 0.00000 0.00088 0.00037 2.90481 R3 2.09547 0.00010 0.00000 0.00154 0.00126 2.09673 R4 2.10527 -0.00001 0.00000 -0.00108 -0.00108 2.10419 R5 4.10272 -0.00047 0.00000 0.00448 0.00503 4.10775 R6 2.04950 -0.00001 0.00000 -0.00014 -0.00014 2.04936 R7 2.82955 -0.00096 0.00000 -0.00475 -0.00483 2.82472 R8 2.82602 0.00102 0.00000 0.00556 0.00584 2.83186 R9 6.71286 0.00034 0.00000 -0.16455 -0.16538 6.54747 R10 2.05721 0.00042 0.00000 0.00174 0.00174 2.05896 R11 2.52570 -0.00028 0.00000 -0.00480 -0.00413 2.52157 R12 2.10103 0.00102 0.00000 0.00550 0.00577 2.10680 R13 2.09325 0.00009 0.00000 0.00042 0.00042 2.09367 R14 4.16964 0.00005 0.00000 0.01893 0.01861 4.18825 R15 5.55122 -0.00075 0.00000 -0.04398 -0.04353 5.50770 R16 2.63480 -0.00223 0.00000 -0.01025 -0.01058 2.62423 R17 2.66589 -0.00108 0.00000 -0.00140 -0.00118 2.66470 R18 2.02638 -0.00026 0.00000 -0.00029 -0.00029 2.02609 R19 2.62569 -0.00111 0.00000 -0.00106 -0.00120 2.62449 R20 2.01244 -0.00013 0.00000 0.00100 0.00100 2.01344 R21 2.83457 0.00060 0.00000 0.00253 0.00317 2.83775 R22 2.05693 0.00003 0.00000 0.00070 0.00070 2.05763 R23 2.10078 0.00006 0.00000 -0.00130 -0.00130 2.09948 R24 2.10818 0.00004 0.00000 0.00159 0.00159 2.10977 R25 2.74728 -0.00103 0.00000 -0.00207 -0.00159 2.74569 R26 2.76086 -0.00104 0.00000 -0.00351 -0.00362 2.75724 R27 2.07350 -0.00016 0.00000 0.00023 0.00023 2.07374 R28 2.07719 -0.00077 0.00000 -0.00362 -0.00327 2.07392 A1 1.99751 -0.00019 0.00000 -0.00009 -0.00064 1.99687 A2 1.91390 0.00007 0.00000 -0.00072 -0.00043 1.91347 A3 1.88168 0.00012 0.00000 0.00216 0.00245 1.88413 A4 1.91811 -0.00003 0.00000 -0.00505 -0.00509 1.91302 A5 1.90059 0.00006 0.00000 0.00249 0.00266 1.90325 A6 1.84550 -0.00001 0.00000 0.00155 0.00139 1.84689 A7 1.86329 -0.00032 0.00000 -0.00014 -0.00036 1.86293 A8 2.02217 -0.00001 0.00000 0.00336 0.00350 2.02566 A9 2.08184 0.00032 0.00000 -0.00213 -0.00293 2.07891 A10 1.53185 0.00011 0.00000 -0.00355 -0.00373 1.52812 A11 1.79925 0.00016 0.00000 0.00102 0.00171 1.80096 A12 2.04101 -0.00032 0.00000 0.00037 0.00095 2.04196 A13 1.12051 -0.00034 0.00000 0.03331 0.03318 1.15369 A14 2.00848 0.00019 0.00000 -0.00511 -0.00376 2.00472 A15 2.15502 -0.00043 0.00000 0.00251 0.00112 2.15613 A16 2.24052 0.00024 0.00000 -0.05305 -0.05331 2.18721 A17 1.39126 -0.00013 0.00000 0.01242 0.01263 1.40389 A18 2.11938 0.00025 0.00000 0.00269 0.00272 2.12210 A19 1.97222 0.00006 0.00000 0.00885 0.00883 1.98105 A20 1.91693 -0.00009 0.00000 -0.00761 -0.00827 1.90866 A21 1.90879 0.00014 0.00000 0.00255 0.00253 1.91132 A22 1.88994 -0.00007 0.00000 0.00311 0.00326 1.89321 A23 1.92916 -0.00019 0.00000 -0.01012 -0.01000 1.91917 A24 1.84222 0.00015 0.00000 0.00271 0.00319 1.84542 A25 2.41733 -0.00015 0.00000 -0.00076 -0.00085 2.41648 A26 1.96242 -0.00003 0.00000 0.03313 0.03230 1.99472 A27 1.81980 0.00030 0.00000 0.01102 0.01107 1.83087 A28 1.80444 0.00015 0.00000 -0.01170 -0.01193 1.79251 A29 1.55777 -0.00019 0.00000 -0.00631 -0.00609 1.55168 A30 1.89723 0.00015 0.00000 0.00176 0.00185 1.89908 A31 2.31322 -0.00010 0.00000 0.00027 -0.00004 2.31318 A32 1.95394 -0.00019 0.00000 0.00038 0.00052 1.95446 A33 1.73239 0.00016 0.00000 0.00955 0.00889 1.74128 A34 1.81189 0.00015 0.00000 0.01578 0.01583 1.82772 A35 1.10207 -0.00006 0.00000 -0.00615 -0.00589 1.09618 A36 1.92671 0.00032 0.00000 0.00229 0.00242 1.92913 A37 2.34595 0.00015 0.00000 0.01087 0.01054 2.35648 A38 1.99893 -0.00041 0.00000 -0.01042 -0.01042 1.98850 A39 2.15618 0.00022 0.00000 0.00374 0.00316 2.15935 A40 2.12344 0.00001 0.00000 0.00048 0.00077 2.12420 A41 2.00343 -0.00023 0.00000 -0.00417 -0.00388 1.99955 A42 2.00238 -0.00004 0.00000 -0.00545 -0.00680 1.99559 A43 1.92995 -0.00022 0.00000 -0.00003 0.00044 1.93039 A44 1.89770 -0.00002 0.00000 -0.00138 -0.00112 1.89658 A45 1.89875 0.00021 0.00000 0.00987 0.01031 1.90907 A46 1.89657 0.00006 0.00000 -0.00397 -0.00358 1.89300 A47 1.83036 0.00002 0.00000 0.00140 0.00123 1.83159 A48 1.86987 -0.00016 0.00000 -0.00278 -0.00306 1.86682 A49 1.86693 -0.00023 0.00000 -0.00290 -0.00288 1.86406 A50 1.85812 -0.00008 0.00000 0.00194 0.00193 1.86005 A51 1.89168 -0.00012 0.00000 -0.00270 -0.00257 1.88910 A52 1.89313 0.00035 0.00000 0.00623 0.00612 1.89925 A53 1.88905 0.00000 0.00000 0.00185 0.00173 1.89078 A54 1.89052 0.00009 0.00000 -0.00477 -0.00474 1.88578 A55 2.03384 -0.00023 0.00000 -0.00217 -0.00212 2.03172 A56 0.93187 0.00022 0.00000 -0.00544 -0.00582 0.92605 A57 1.91295 -0.00027 0.00000 0.00059 0.00054 1.91348 A58 1.60243 -0.00025 0.00000 0.00216 0.00229 1.60472 D1 -1.37267 0.00000 0.00000 0.03084 0.03067 -1.34200 D2 -3.04443 0.00004 0.00000 0.03386 0.03398 -3.01045 D3 0.65374 0.00016 0.00000 0.03076 0.03083 0.68457 D4 0.79185 -0.00013 0.00000 0.02352 0.02315 0.81500 D5 -0.87990 -0.00009 0.00000 0.02655 0.02646 -0.85344 D6 2.81827 0.00003 0.00000 0.02344 0.02331 2.84158 D7 2.79316 -0.00003 0.00000 0.02615 0.02590 2.81906 D8 1.12141 0.00001 0.00000 0.02917 0.02921 1.15061 D9 -1.46361 0.00013 0.00000 0.02607 0.02606 -1.43755 D10 -0.65225 -0.00002 0.00000 0.04329 0.04309 -0.60916 D11 1.46005 -0.00013 0.00000 0.04784 0.04731 1.50736 D12 -2.80910 0.00008 0.00000 0.04827 0.04793 -2.76117 D13 -2.81453 0.00005 0.00000 0.04830 0.04812 -2.76641 D14 -0.70223 -0.00006 0.00000 0.05285 0.05234 -0.64989 D15 1.31181 0.00015 0.00000 0.05328 0.05296 1.36477 D16 1.45466 0.00005 0.00000 0.04782 0.04777 1.50243 D17 -2.71622 -0.00006 0.00000 0.05237 0.05199 -2.66423 D18 -0.70219 0.00015 0.00000 0.05280 0.05261 -0.64958 D19 -1.31911 0.00031 0.00000 0.01767 0.01778 -1.30133 D20 0.89109 0.00009 0.00000 0.01343 0.01305 0.90414 D21 2.93972 0.00014 0.00000 0.01467 0.01438 2.95410 D22 1.01667 0.00018 0.00000 -0.03156 -0.03137 0.98530 D23 -0.96633 -0.00015 0.00000 -0.03310 -0.03286 -0.99919 D24 -2.92823 0.00007 0.00000 -0.03092 -0.03098 -2.95921 D25 3.04770 0.00017 0.00000 -0.02917 -0.02891 3.01879 D26 1.06471 -0.00016 0.00000 -0.03072 -0.03041 1.03430 D27 -0.89719 0.00007 0.00000 -0.02853 -0.02853 -0.92572 D28 -1.19068 -0.00012 0.00000 -0.02957 -0.02871 -1.21939 D29 3.10951 -0.00045 0.00000 -0.03112 -0.03020 3.07931 D30 1.14761 -0.00022 0.00000 -0.02893 -0.02832 1.11929 D31 -0.31469 -0.00011 0.00000 -0.08826 -0.08821 -0.40290 D32 -2.46989 -0.00019 0.00000 -0.09731 -0.09719 -2.56707 D33 1.81260 -0.00008 0.00000 -0.09819 -0.09827 1.71433 D34 1.74515 -0.00022 0.00000 -0.08886 -0.08902 1.65613 D35 -0.41005 -0.00030 0.00000 -0.09791 -0.09799 -0.50804 D36 -2.41075 -0.00019 0.00000 -0.09878 -0.09908 -2.50982 D37 -2.89384 -0.00009 0.00000 -0.09232 -0.09217 -2.98601 D38 1.23415 -0.00017 0.00000 -0.10137 -0.10114 1.13300 D39 -0.76655 -0.00006 0.00000 -0.10224 -0.10222 -0.86877 D40 1.34499 -0.00015 0.00000 -0.00407 -0.00430 1.34069 D41 -0.78254 -0.00003 0.00000 -0.00241 -0.00192 -0.78447 D42 -2.79262 -0.00006 0.00000 -0.00194 -0.00217 -2.79479 D43 -2.80284 -0.00001 0.00000 -0.05478 -0.05495 -2.85779 D44 1.35281 0.00011 0.00000 -0.05312 -0.05257 1.30024 D45 -0.65726 0.00008 0.00000 -0.05265 -0.05282 -0.71009 D46 0.36547 0.00000 0.00000 -0.05844 -0.05841 0.30706 D47 -1.76206 0.00012 0.00000 -0.05678 -0.05603 -1.81810 D48 2.51105 0.00009 0.00000 -0.05631 -0.05629 2.45476 D49 -1.36442 -0.00013 0.00000 0.00110 0.00056 -1.36385 D50 0.62188 0.00031 0.00000 0.01132 0.01101 0.63289 D51 2.55529 -0.00023 0.00000 -0.00788 -0.00833 2.54696 D52 3.12851 -0.00006 0.00000 -0.03252 -0.03228 3.09623 D53 -1.16838 0.00038 0.00000 -0.02230 -0.02183 -1.19020 D54 0.76503 -0.00016 0.00000 -0.04151 -0.04117 0.72386 D55 0.99638 -0.00034 0.00000 -0.03119 -0.03146 0.96492 D56 2.98268 0.00010 0.00000 -0.02097 -0.02101 2.96167 D57 -1.36710 -0.00044 0.00000 -0.04018 -0.04036 -1.40745 D58 -0.02895 0.00009 0.00000 -0.00190 -0.00194 -0.03088 D59 3.13101 -0.00013 0.00000 -0.00555 -0.00566 3.12534 D60 -0.89177 0.00036 0.00000 -0.06072 -0.06071 -0.95249 D61 2.26818 0.00014 0.00000 -0.06437 -0.06443 2.20374 D62 3.14101 0.00010 0.00000 -0.00567 -0.00553 3.13548 D63 0.01778 -0.00012 0.00000 -0.00932 -0.00925 0.00853 D64 0.38162 0.00000 0.00000 -0.05798 -0.05878 0.32284 D65 2.54273 -0.00002 0.00000 -0.04982 -0.05099 2.49174 D66 -1.67424 -0.00020 0.00000 -0.05864 -0.05934 -1.73358 D67 -0.52730 -0.00005 0.00000 -0.03358 -0.03345 -0.56075 D68 0.81886 -0.00005 0.00000 -0.03406 -0.03392 0.78493 D69 -0.08265 0.00005 0.00000 0.04856 0.04917 -0.03348 D70 -2.05914 0.00025 0.00000 0.04797 0.04865 -2.01050 D71 0.08100 0.00001 0.00000 0.02803 0.02838 0.10939 D72 -1.81415 -0.00031 0.00000 0.00561 0.00602 -1.80812 D73 1.14993 0.00004 0.00000 0.02516 0.02534 1.17527 D74 1.99690 0.00038 0.00000 0.02051 0.02067 2.01757 D75 0.10175 0.00005 0.00000 -0.00191 -0.00169 0.10006 D76 3.06583 0.00040 0.00000 0.01764 0.01762 3.08345 D77 -1.70655 0.00003 0.00000 0.02599 0.02610 -1.68045 D78 2.68148 -0.00029 0.00000 0.00356 0.00374 2.68523 D79 -0.63762 0.00006 0.00000 0.02311 0.02306 -0.61457 D80 1.82554 0.00044 0.00000 0.01079 0.01058 1.83612 D81 -0.10071 -0.00002 0.00000 0.00302 0.00285 -0.09786 D82 -2.80528 0.00024 0.00000 -0.00109 -0.00107 -2.80635 D83 -1.90173 -0.00040 0.00000 -0.01850 -0.01817 -1.91990 D84 -0.05944 -0.00004 0.00000 0.00025 0.00008 -0.05936 D85 -3.06193 -0.00036 0.00000 -0.01717 -0.01687 -3.07880 D86 -0.01223 -0.00004 0.00000 0.07647 0.07632 0.06410 D87 2.15954 -0.00019 0.00000 0.08029 0.08009 2.23963 D88 -2.14013 -0.00003 0.00000 0.08498 0.08502 -2.05511 D89 3.11216 0.00017 0.00000 0.07993 0.07984 -3.09119 D90 -0.99926 0.00002 0.00000 0.08375 0.08361 -0.91565 D91 0.98425 0.00018 0.00000 0.08844 0.08854 1.07279 D92 0.06359 -0.00002 0.00000 -0.00287 -0.00281 0.06078 D93 2.09226 -0.00012 0.00000 -0.00106 -0.00106 2.09120 D94 -1.96752 -0.00025 0.00000 -0.00141 -0.00134 -1.96886 D95 -0.00369 0.00001 0.00000 0.00144 0.00149 -0.00221 D96 -2.03413 0.00019 0.00000 0.00268 0.00263 -2.03150 D97 2.02917 0.00042 0.00000 0.00733 0.00726 2.03642 D98 0.68493 -0.00010 0.00000 0.00546 0.00540 0.69034 D99 1.58434 0.00009 0.00000 0.00032 -0.00008 1.58426 D100 -1.32516 -0.00023 0.00000 0.00242 0.00243 -1.32273 D101 -0.42575 -0.00004 0.00000 -0.00272 -0.00305 -0.42880 D102 2.82427 -0.00014 0.00000 0.00533 0.00540 2.82967 D103 -2.55951 0.00005 0.00000 0.00019 -0.00008 -2.55959 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.199036 0.001800 NO RMS Displacement 0.040857 0.001200 NO Predicted change in Energy=-1.665270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757846 -0.471703 1.400985 2 6 0 0.970745 -1.128051 0.078895 3 6 0 1.808071 1.601384 0.378568 4 6 0 0.815809 1.063930 1.364585 5 1 0 -0.213439 -0.797661 1.826937 6 1 0 1.537841 -0.848325 2.100711 7 1 0 -0.191637 1.465759 1.106660 8 1 0 1.042725 1.449776 2.378054 9 6 0 -0.884772 -0.913029 -1.032817 10 6 0 -1.125215 0.454294 -1.065270 11 1 0 2.072956 2.648763 0.519837 12 1 0 0.810824 -2.200227 0.047977 13 6 0 2.320075 0.879516 -0.620066 14 6 0 1.994632 -0.567546 -0.854831 15 1 0 1.679206 -0.707890 -1.910825 16 1 0 2.934128 -1.162136 -0.753566 17 1 0 3.028599 1.304944 -1.329008 18 8 0 -1.829310 -1.520636 -0.180147 19 8 0 -2.121273 0.795329 -0.159517 20 6 0 -2.597809 -0.450337 0.432185 21 1 0 -0.652225 1.291988 -1.523275 22 1 0 -0.503002 -1.599370 -1.762691 23 1 0 -3.651571 -0.582725 0.155985 24 1 0 -2.374358 -0.423836 1.506343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491322 0.000000 3 C 2.538897 2.870668 0.000000 4 C 1.537157 2.545935 1.498556 0.000000 5 H 1.109540 2.137078 3.455386 2.176842 0.000000 6 H 1.113487 2.118392 3.006639 2.172540 1.773274 7 H 2.177591 3.022464 2.132450 1.114872 2.375362 8 H 2.174373 3.454925 2.146318 1.107920 2.632993 9 C 2.969235 2.173725 3.945337 3.542298 2.939760 10 C 3.238178 2.864608 3.464772 3.169136 3.280790 11 H 3.499034 3.958993 1.089552 2.192194 4.337505 12 H 2.195731 1.084477 3.944114 3.519687 2.486163 13 C 2.889809 2.517849 1.334359 2.497131 3.901210 14 C 2.574399 1.494776 2.502066 2.996188 3.481438 15 H 3.445688 2.153471 3.254331 3.822709 4.190588 16 H 3.139266 2.132845 3.191673 3.732185 4.086443 17 H 3.970599 3.483737 2.119760 3.494277 4.989163 18 O 3.208367 2.839284 4.825941 4.007846 2.676213 19 O 3.511391 3.649221 4.047098 3.319863 3.181737 20 C 3.492771 3.649477 4.860474 3.849047 2.784095 21 H 3.694618 3.325293 3.125026 3.247594 3.972793 22 H 3.587509 2.405309 4.491200 4.314196 3.689446 23 H 4.583155 4.655011 5.884519 4.912196 3.828711 24 H 3.134341 3.704489 4.781851 3.522883 2.216324 6 7 8 9 10 6 H 0.000000 7 H 3.055195 0.000000 8 H 2.367135 1.772103 0.000000 9 C 3.961343 3.273596 4.575164 0.000000 10 C 4.337294 2.571363 4.188964 1.388682 0.000000 11 H 3.874937 2.621496 2.439654 4.883160 4.190054 12 H 2.563184 3.945274 4.336537 2.387475 3.469012 13 C 3.316618 3.103863 3.308404 3.695216 3.499863 14 C 3.003785 3.572331 3.927754 2.905513 3.289663 15 H 4.016482 4.162934 4.843047 2.717896 3.151255 16 H 3.192960 4.487392 4.495167 3.837191 4.380442 17 H 4.315310 4.040825 4.207966 4.507949 4.248215 18 O 4.122138 3.640934 4.859663 1.410100 2.275860 19 O 4.604275 2.403367 4.108339 2.282559 1.388822 20 C 4.477273 3.148968 4.544262 2.301045 2.286758 21 H 4.744534 2.675611 4.256538 2.270843 1.065467 22 H 4.433395 4.210123 5.369574 1.072161 2.256342 23 H 5.548198 4.131732 5.577191 3.029443 2.991546 24 H 3.979794 2.914547 3.993339 2.984210 2.990763 11 12 13 14 15 11 H 0.000000 12 H 5.032726 0.000000 13 C 2.119123 3.494129 0.000000 14 C 3.498641 2.209550 1.501671 0.000000 15 H 4.162965 2.611141 2.143975 1.110997 0.000000 16 H 4.109274 2.495701 2.136171 1.116444 1.766471 17 H 2.477364 4.370450 1.088850 2.190925 2.492162 18 O 5.753394 2.735725 4.813694 3.998263 3.995683 19 O 4.635547 4.196856 4.465957 4.391078 4.446390 20 C 5.606081 3.850780 5.202050 4.770813 4.883531 21 H 3.666300 4.099379 3.133765 3.303109 3.096009 22 H 5.467370 2.316395 3.926860 2.850798 2.361930 23 H 6.583700 4.747730 6.196851 5.735990 5.718789 24 H 5.494785 3.927821 5.315829 4.968286 5.309341 16 17 18 19 20 16 H 0.000000 17 H 2.535063 0.000000 18 O 4.811203 5.736119 0.000000 19 O 5.453591 5.305525 2.334387 0.000000 20 C 5.702192 6.151364 1.452956 1.459069 0.000000 21 H 4.413288 3.685969 3.331722 2.065093 3.262640 22 H 3.608791 4.592965 2.066334 3.305080 3.244376 23 H 6.673413 7.098814 2.076848 2.083359 1.097373 24 H 5.816554 6.341911 2.084298 2.079785 1.097473 21 22 23 24 21 H 0.000000 22 H 2.905088 0.000000 23 H 3.915423 3.824705 0.000000 24 H 3.884377 3.945939 1.865472 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703656 0.262824 1.479287 2 6 0 0.691882 -1.050078 0.772046 3 6 0 2.192900 1.098133 -0.399651 4 6 0 1.139870 1.450665 0.606589 5 1 0 -0.299684 0.464383 1.907963 6 1 0 1.393843 0.178020 2.348945 7 1 0 0.254109 1.855465 0.063906 8 1 0 1.497282 2.274744 1.255155 9 6 0 -1.096339 -1.079599 -0.463461 10 6 0 -0.990570 0.044693 -1.271679 11 1 0 2.715374 1.950106 -0.833571 12 1 0 0.269389 -1.883784 1.322067 13 6 0 2.467682 -0.153575 -0.771451 14 6 0 1.783408 -1.362137 -0.200345 15 1 0 1.399593 -1.994603 -1.029191 16 1 0 2.549026 -1.992705 0.312159 17 1 0 3.229748 -0.374901 -1.517013 18 8 0 -2.126135 -0.868624 0.476429 19 8 0 -1.832277 1.051820 -0.817753 20 6 0 -2.578529 0.501921 0.309013 21 1 0 -0.343604 0.345940 -2.062822 22 1 0 -0.927644 -2.122438 -0.646649 23 1 0 -3.642628 0.482095 0.041565 24 1 0 -2.311263 1.075023 1.205991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9337508 0.8623659 0.7986937 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.1519858248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.018033 -0.000954 -0.004783 Ang= -2.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0431 S= 0.6371 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.402944036917E-01 A.U. after 22 cycles NFock= 21 Conv=0.57D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0359 S= 0.6340 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0359, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059597 -0.000290460 0.000067637 2 6 0.000256782 -0.000150317 -0.000152012 3 6 -0.001392844 0.001005458 0.001711117 4 6 -0.000063035 0.000346074 -0.000049262 5 1 0.000238029 0.000096544 0.000411144 6 1 0.000031342 -0.000055683 -0.000033906 7 1 0.000279780 0.000036564 0.000006468 8 1 -0.000093623 -0.000061381 0.000025436 9 6 0.000209926 -0.001062415 -0.000118535 10 6 -0.000059020 0.001332489 -0.000343033 11 1 0.000034926 -0.000099620 0.000087212 12 1 -0.000025292 -0.000022836 -0.000012171 13 6 0.001030301 -0.001604356 -0.002093569 14 6 0.000052137 0.000433415 0.000200642 15 1 0.000083938 0.000084143 -0.000008463 16 1 -0.000045560 0.000084033 0.000059639 17 1 0.000047725 0.000012330 0.000025253 18 8 -0.000042082 0.000246005 0.000076447 19 8 -0.000187363 0.000162633 0.000108535 20 6 -0.000237404 -0.000296307 0.000132001 21 1 0.000034721 -0.000132076 -0.000149446 22 1 0.000007071 -0.000051110 0.000023352 23 1 -0.000002915 -0.000001306 -0.000020261 24 1 -0.000097944 -0.000011822 0.000045775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093569 RMS 0.000503938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002232642 RMS 0.000202724 Search for a saddle point. Step number 58 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 50 51 52 53 54 55 57 58 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05877 0.00025 0.00034 0.00174 0.00313 Eigenvalues --- 0.00591 0.00676 0.00793 0.00985 0.01197 Eigenvalues --- 0.01344 0.01518 0.01600 0.01702 0.02019 Eigenvalues --- 0.02200 0.02533 0.02689 0.02944 0.02956 Eigenvalues --- 0.03098 0.03270 0.03291 0.03614 0.03780 Eigenvalues --- 0.03966 0.04212 0.04391 0.04589 0.04936 Eigenvalues --- 0.05011 0.05565 0.05970 0.06319 0.06963 Eigenvalues --- 0.07457 0.08040 0.09684 0.10138 0.10618 Eigenvalues --- 0.12671 0.14598 0.19524 0.20140 0.22304 Eigenvalues --- 0.23254 0.23549 0.24038 0.25041 0.25221 Eigenvalues --- 0.25576 0.26119 0.26197 0.26451 0.26526 Eigenvalues --- 0.27462 0.28414 0.28968 0.30395 0.31590 Eigenvalues --- 0.33245 0.33306 0.35256 0.39841 0.45763 Eigenvalues --- 0.58533 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82126 -0.16224 -0.13295 0.11893 -0.11454 D79 D70 D6 R14 A27 1 -0.11066 0.09535 0.09299 -0.09271 0.08974 RFO step: Lambda0=2.751962581D-10 Lambda=-6.56608496D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01808656 RMS(Int)= 0.00024810 Iteration 2 RMS(Cart)= 0.00023094 RMS(Int)= 0.00010540 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81819 0.00036 0.00000 0.00004 0.00000 2.81819 R2 2.90481 0.00024 0.00000 0.00192 0.00211 2.90692 R3 2.09673 0.00003 0.00000 -0.00067 -0.00026 2.09646 R4 2.10419 0.00002 0.00000 0.00063 0.00063 2.10482 R5 4.10775 0.00017 0.00000 0.00399 0.00396 4.11171 R6 2.04936 0.00003 0.00000 -0.00045 -0.00045 2.04891 R7 2.82472 0.00020 0.00000 -0.00005 -0.00004 2.82468 R8 2.83186 -0.00019 0.00000 -0.00129 -0.00115 2.83071 R9 6.54747 -0.00004 0.00000 -0.07089 -0.07102 6.47645 R10 2.05896 -0.00008 0.00000 -0.00051 -0.00051 2.05844 R11 2.52157 0.00223 0.00000 0.00539 0.00540 2.52698 R12 2.10680 -0.00019 0.00000 -0.00113 -0.00116 2.10564 R13 2.09367 -0.00002 0.00000 0.00009 0.00009 2.09376 R14 4.18825 0.00019 0.00000 0.07041 0.07065 4.25890 R15 5.50770 0.00008 0.00000 -0.09639 -0.09664 5.41106 R16 2.62423 0.00095 0.00000 0.00360 0.00358 2.62780 R17 2.66470 0.00008 0.00000 -0.00007 -0.00012 2.66458 R18 2.02609 0.00002 0.00000 -0.00012 -0.00012 2.02597 R19 2.62449 0.00027 0.00000 0.00042 0.00034 2.62484 R20 2.01344 -0.00002 0.00000 -0.00073 -0.00073 2.01271 R21 2.83775 -0.00056 0.00000 -0.00248 -0.00246 2.83528 R22 2.05763 0.00002 0.00000 -0.00067 -0.00067 2.05695 R23 2.09948 -0.00003 0.00000 -0.00038 -0.00038 2.09910 R24 2.10977 -0.00008 0.00000 0.00028 0.00028 2.11006 R25 2.74569 0.00009 0.00000 -0.00052 -0.00054 2.74514 R26 2.75724 0.00032 0.00000 0.00104 0.00102 2.75826 R27 2.07374 0.00001 0.00000 -0.00012 -0.00012 2.07361 R28 2.07392 0.00016 0.00000 0.00032 0.00035 2.07427 A1 1.99687 0.00007 0.00000 -0.00309 -0.00331 1.99356 A2 1.91347 0.00009 0.00000 0.00508 0.00493 1.91840 A3 1.88413 -0.00007 0.00000 -0.00171 -0.00161 1.88252 A4 1.91302 -0.00012 0.00000 0.00225 0.00265 1.91568 A5 1.90325 0.00005 0.00000 -0.00079 -0.00084 1.90241 A6 1.84689 -0.00002 0.00000 -0.00179 -0.00187 1.84502 A7 1.86293 -0.00006 0.00000 0.00587 0.00580 1.86873 A8 2.02566 -0.00007 0.00000 0.00135 0.00138 2.02704 A9 2.07891 0.00012 0.00000 -0.00398 -0.00403 2.07488 A10 1.52812 0.00004 0.00000 -0.00114 -0.00115 1.52697 A11 1.80096 -0.00001 0.00000 -0.00271 -0.00261 1.79836 A12 2.04196 -0.00004 0.00000 0.00185 0.00187 2.04383 A13 1.15369 0.00012 0.00000 0.01810 0.01808 1.17176 A14 2.00472 -0.00005 0.00000 0.00133 0.00154 2.00626 A15 2.15613 0.00004 0.00000 0.00194 0.00183 2.15796 A16 2.18721 -0.00005 0.00000 -0.01800 -0.01805 2.16915 A17 1.40389 0.00003 0.00000 -0.00089 -0.00090 1.40299 A18 2.12210 0.00001 0.00000 -0.00327 -0.00337 2.11873 A19 1.98105 -0.00007 0.00000 -0.00072 -0.00062 1.98043 A20 1.90866 0.00010 0.00000 0.00318 0.00327 1.91193 A21 1.91132 -0.00005 0.00000 -0.00145 -0.00152 1.90980 A22 1.89321 -0.00001 0.00000 -0.00161 -0.00174 1.89147 A23 1.91917 0.00007 0.00000 0.00180 0.00181 1.92098 A24 1.84542 -0.00003 0.00000 -0.00121 -0.00122 1.84420 A25 2.41648 -0.00005 0.00000 -0.05098 -0.05061 2.36587 A26 1.99472 -0.00001 0.00000 0.02446 0.02426 2.01898 A27 1.83087 0.00004 0.00000 0.00392 0.00389 1.83475 A28 1.79251 0.00005 0.00000 0.00074 0.00067 1.79318 A29 1.55168 -0.00006 0.00000 -0.00413 -0.00410 1.54758 A30 1.89908 -0.00017 0.00000 -0.00054 -0.00053 1.89856 A31 2.31318 0.00007 0.00000 0.00006 0.00006 2.31324 A32 1.95446 0.00010 0.00000 0.00028 0.00030 1.95475 A33 1.74128 -0.00011 0.00000 0.00418 0.00412 1.74540 A34 1.82772 -0.00006 0.00000 -0.00392 -0.00409 1.82364 A35 1.09618 0.00016 0.00000 -0.00243 -0.00229 1.09390 A36 1.92913 -0.00011 0.00000 -0.00103 -0.00098 1.92816 A37 2.35648 -0.00002 0.00000 -0.00214 -0.00217 2.35431 A38 1.98850 0.00012 0.00000 0.00300 0.00297 1.99148 A39 2.15935 -0.00037 0.00000 -0.00283 -0.00291 2.15644 A40 2.12420 0.00016 0.00000 -0.00053 -0.00050 2.12371 A41 1.99955 0.00021 0.00000 0.00333 0.00337 2.00292 A42 1.99559 0.00021 0.00000 -0.00080 -0.00087 1.99472 A43 1.93039 0.00007 0.00000 0.00190 0.00194 1.93233 A44 1.89658 -0.00009 0.00000 -0.00120 -0.00120 1.89538 A45 1.90907 -0.00016 0.00000 0.00089 0.00091 1.90997 A46 1.89300 -0.00007 0.00000 -0.00123 -0.00121 1.89179 A47 1.83159 0.00004 0.00000 0.00046 0.00045 1.83204 A48 1.86682 0.00020 0.00000 0.00113 0.00107 1.86788 A49 1.86406 0.00002 0.00000 0.00090 0.00081 1.86487 A50 1.86005 0.00005 0.00000 -0.00048 -0.00040 1.85965 A51 1.88910 0.00002 0.00000 0.00016 0.00016 1.88926 A52 1.89925 -0.00005 0.00000 0.00038 0.00029 1.89955 A53 1.89078 -0.00005 0.00000 -0.00003 -0.00003 1.89075 A54 1.88578 -0.00001 0.00000 -0.00117 -0.00128 1.88450 A55 2.03172 0.00004 0.00000 0.00102 0.00113 2.03285 A56 0.92605 0.00002 0.00000 0.01602 0.01566 0.94172 A57 1.91348 0.00007 0.00000 0.01103 0.01072 1.92420 A58 1.60472 0.00005 0.00000 0.01100 0.01116 1.61588 D1 -1.34200 0.00006 0.00000 0.02411 0.02396 -1.31804 D2 -3.01045 0.00007 0.00000 0.02191 0.02179 -2.98866 D3 0.68457 0.00007 0.00000 0.02269 0.02257 0.70715 D4 0.81500 0.00003 0.00000 0.02880 0.02890 0.84390 D5 -0.85344 0.00003 0.00000 0.02660 0.02673 -0.82671 D6 2.84158 0.00004 0.00000 0.02738 0.02751 2.86909 D7 2.81906 0.00001 0.00000 0.02841 0.02838 2.84744 D8 1.15061 0.00001 0.00000 0.02621 0.02621 1.17682 D9 -1.43755 0.00002 0.00000 0.02699 0.02699 -1.41056 D10 -0.60916 0.00000 0.00000 -0.00160 -0.00157 -0.61073 D11 1.50736 0.00001 0.00000 -0.00186 -0.00187 1.50549 D12 -2.76117 0.00000 0.00000 -0.00234 -0.00235 -2.76352 D13 -2.76641 -0.00008 0.00000 -0.00781 -0.00773 -2.77414 D14 -0.64989 -0.00007 0.00000 -0.00807 -0.00803 -0.65792 D15 1.36477 -0.00008 0.00000 -0.00855 -0.00851 1.35626 D16 1.50243 -0.00001 0.00000 -0.00647 -0.00649 1.49595 D17 -2.66423 0.00000 0.00000 -0.00672 -0.00678 -2.67101 D18 -0.64958 -0.00001 0.00000 -0.00720 -0.00726 -0.65684 D19 -1.30133 -0.00001 0.00000 -0.01308 -0.01304 -1.31437 D20 0.90414 0.00006 0.00000 -0.01184 -0.01188 0.89226 D21 2.95410 0.00004 0.00000 -0.01261 -0.01256 2.94153 D22 0.98530 0.00003 0.00000 0.00813 0.00810 0.99341 D23 -0.99919 0.00017 0.00000 0.00702 0.00700 -0.99219 D24 -2.95921 0.00008 0.00000 0.00765 0.00762 -2.95159 D25 3.01879 -0.00005 0.00000 0.00979 0.00978 3.02857 D26 1.03430 0.00010 0.00000 0.00867 0.00868 1.04298 D27 -0.92572 0.00001 0.00000 0.00931 0.00930 -0.91642 D28 -1.21939 -0.00007 0.00000 0.01123 0.01125 -1.20814 D29 3.07931 0.00007 0.00000 0.01011 0.01015 3.08945 D30 1.11929 -0.00001 0.00000 0.01074 0.01076 1.13005 D31 -0.40290 -0.00001 0.00000 -0.03268 -0.03266 -0.43556 D32 -2.56707 -0.00001 0.00000 -0.03478 -0.03476 -2.60183 D33 1.71433 -0.00003 0.00000 -0.03568 -0.03567 1.67866 D34 1.65613 -0.00003 0.00000 -0.02947 -0.02949 1.62663 D35 -0.50804 -0.00003 0.00000 -0.03157 -0.03159 -0.53964 D36 -2.50982 -0.00005 0.00000 -0.03247 -0.03251 -2.54233 D37 -2.98601 0.00000 0.00000 -0.03171 -0.03169 -3.01770 D38 1.13300 0.00001 0.00000 -0.03381 -0.03379 1.09921 D39 -0.86877 -0.00002 0.00000 -0.03471 -0.03471 -0.90348 D40 1.34069 0.00010 0.00000 0.00771 0.00764 1.34833 D41 -0.78447 0.00003 0.00000 0.00529 0.00514 -0.77933 D42 -2.79479 0.00004 0.00000 0.00666 0.00658 -2.78821 D43 -2.85779 0.00008 0.00000 -0.00785 -0.00782 -2.86561 D44 1.30024 0.00001 0.00000 -0.01027 -0.01032 1.28991 D45 -0.71009 0.00003 0.00000 -0.00890 -0.00888 -0.71896 D46 0.30706 -0.00003 0.00000 -0.00793 -0.00787 0.29919 D47 -1.81810 -0.00010 0.00000 -0.01035 -0.01037 -1.82847 D48 2.45476 -0.00009 0.00000 -0.00898 -0.00892 2.44584 D49 -1.36385 0.00009 0.00000 0.01991 0.01976 -1.34410 D50 0.63289 -0.00008 0.00000 0.01912 0.01894 0.65183 D51 2.54696 0.00010 0.00000 0.02405 0.02394 2.57090 D52 3.09623 0.00006 0.00000 0.00211 0.00219 3.09842 D53 -1.19020 -0.00011 0.00000 0.00132 0.00137 -1.18883 D54 0.72386 0.00007 0.00000 0.00625 0.00637 0.73023 D55 0.96492 0.00004 0.00000 0.01128 0.01122 0.97614 D56 2.96167 -0.00013 0.00000 0.01049 0.01040 2.97207 D57 -1.40745 0.00005 0.00000 0.01541 0.01541 -1.39205 D58 -0.03088 0.00004 0.00000 -0.00312 -0.00315 -0.03404 D59 3.12534 0.00009 0.00000 -0.00033 -0.00036 3.12498 D60 -0.95249 -0.00012 0.00000 -0.02616 -0.02615 -0.97863 D61 2.20374 -0.00007 0.00000 -0.02337 -0.02336 2.18038 D62 3.13548 -0.00008 0.00000 -0.00328 -0.00327 3.13221 D63 0.00853 -0.00003 0.00000 -0.00048 -0.00048 0.00804 D64 0.32284 0.00003 0.00000 -0.00874 -0.00888 0.31396 D65 2.49174 0.00000 0.00000 -0.00864 -0.00868 2.48305 D66 -1.73358 0.00005 0.00000 -0.00798 -0.00807 -1.74165 D67 -0.56075 -0.00009 0.00000 0.00825 0.00788 -0.55287 D68 0.78493 -0.00007 0.00000 0.02245 0.02240 0.80733 D69 -0.03348 0.00001 0.00000 0.01462 0.01427 -0.01920 D70 -2.01050 -0.00003 0.00000 0.01390 0.01373 -1.99677 D71 0.10939 -0.00014 0.00000 -0.00652 -0.00663 0.10275 D72 -1.80812 0.00001 0.00000 -0.00375 -0.00366 -1.81179 D73 1.17527 -0.00001 0.00000 -0.00491 -0.00490 1.17037 D74 2.01757 -0.00013 0.00000 -0.00412 -0.00432 2.01325 D75 0.10006 0.00002 0.00000 -0.00135 -0.00135 0.09872 D76 3.08345 0.00000 0.00000 -0.00252 -0.00258 3.08087 D77 -1.68045 -0.00012 0.00000 -0.00452 -0.00464 -1.68509 D78 2.68523 0.00003 0.00000 -0.00175 -0.00167 2.68356 D79 -0.61457 0.00001 0.00000 -0.00292 -0.00291 -0.61747 D80 1.83612 -0.00002 0.00000 0.00306 0.00300 1.83912 D81 -0.09786 -0.00002 0.00000 -0.00145 -0.00146 -0.09932 D82 -2.80635 -0.00004 0.00000 -0.00113 -0.00119 -2.80754 D83 -1.91990 0.00017 0.00000 0.00095 0.00108 -1.91882 D84 -0.05936 -0.00002 0.00000 0.00346 0.00346 -0.05589 D85 -3.07880 0.00000 0.00000 0.00478 0.00485 -3.07395 D86 0.06410 -0.00004 0.00000 0.02320 0.02317 0.08727 D87 2.23963 0.00007 0.00000 0.02583 0.02581 2.26544 D88 -2.05511 0.00000 0.00000 0.02618 0.02617 -2.02894 D89 -3.09119 -0.00008 0.00000 0.02056 0.02053 -3.07065 D90 -0.91565 0.00003 0.00000 0.02319 0.02318 -0.89248 D91 1.07279 -0.00005 0.00000 0.02354 0.02353 1.09633 D92 0.06078 0.00002 0.00000 0.00349 0.00350 0.06429 D93 2.09120 0.00000 0.00000 0.00328 0.00334 2.09454 D94 -1.96886 0.00003 0.00000 0.00492 0.00506 -1.96379 D95 -0.00221 0.00001 0.00000 -0.00415 -0.00417 -0.00638 D96 -2.03150 -0.00001 0.00000 -0.00407 -0.00413 -2.03563 D97 2.03642 -0.00003 0.00000 -0.00455 -0.00467 2.03175 D98 0.69034 -0.00006 0.00000 -0.02271 -0.02265 0.66769 D99 1.58426 -0.00004 0.00000 -0.00321 -0.00330 1.58097 D100 -1.32273 -0.00009 0.00000 -0.02172 -0.02165 -1.34437 D101 -0.42880 -0.00006 0.00000 -0.00221 -0.00230 -0.43110 D102 2.82967 -0.00004 0.00000 -0.02146 -0.02138 2.80829 D103 -2.55959 -0.00002 0.00000 -0.00196 -0.00203 -2.56162 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.085675 0.001800 NO RMS Displacement 0.018057 0.001200 NO Predicted change in Energy=-3.449898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770525 -0.487696 1.408249 2 6 0 0.973658 -1.137114 0.081209 3 6 0 1.779507 1.598986 0.372259 4 6 0 0.807392 1.049681 1.370806 5 1 0 -0.186464 -0.829193 1.853583 6 1 0 1.569278 -0.853007 2.093188 7 1 0 -0.206684 1.441024 1.125719 8 1 0 1.041326 1.437367 2.382028 9 6 0 -0.881100 -0.907355 -1.032918 10 6 0 -1.113656 0.463088 -1.071685 11 1 0 2.027618 2.651484 0.503489 12 1 0 0.808174 -2.207972 0.043098 13 6 0 2.297101 0.881023 -0.630128 14 6 0 1.998203 -0.572816 -0.849472 15 1 0 1.698963 -0.733126 -1.907120 16 1 0 2.946379 -1.149741 -0.727402 17 1 0 2.990085 1.317202 -1.347302 18 8 0 -1.832002 -1.505195 -0.180525 19 8 0 -2.111816 0.812196 -0.171058 20 6 0 -2.594920 -0.428550 0.426958 21 1 0 -0.631830 1.294611 -1.530824 22 1 0 -0.501512 -1.598960 -1.758855 23 1 0 -3.649337 -0.556745 0.151543 24 1 0 -2.370041 -0.396979 1.500869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491322 0.000000 3 C 2.538812 2.867116 0.000000 4 C 1.538275 2.544165 1.497945 0.000000 5 H 1.109401 2.140562 3.457661 2.179677 0.000000 6 H 1.113822 2.117437 3.003010 2.173138 1.772176 7 H 2.180533 3.021755 2.130166 1.114256 2.384131 8 H 2.174269 3.453447 2.147139 1.107969 2.631353 9 C 2.977126 2.175821 3.916006 3.529715 2.969935 10 C 3.256410 2.871705 3.427190 3.162322 3.329694 11 H 3.500475 3.955077 1.089280 2.192479 4.340510 12 H 2.196453 1.084239 3.942685 3.517828 2.483584 13 C 2.891160 2.516025 1.337218 2.500282 3.906629 14 C 2.571331 1.494755 2.501435 2.996691 3.484968 15 H 3.451652 2.154699 3.262024 3.836417 4.207962 16 H 3.119880 2.132052 3.182192 3.716881 4.071725 17 H 3.972048 3.482857 2.121742 3.496258 4.994311 18 O 3.214445 2.841780 4.794216 3.987533 2.702289 19 O 3.534377 3.658360 4.007072 3.309912 3.240418 20 C 3.506087 3.654634 4.821774 3.827759 2.827796 21 H 3.712327 3.330095 3.086894 3.248200 4.020336 22 H 3.589364 2.403178 4.468955 4.303871 3.706953 23 H 4.595570 4.659813 5.845361 4.891793 3.868159 24 H 3.143241 3.707230 4.740927 3.493683 2.253713 6 7 8 9 10 6 H 0.000000 7 H 3.058205 0.000000 8 H 2.368116 1.770834 0.000000 9 C 3.972386 3.260282 4.566760 0.000000 10 C 4.352776 2.570514 4.185845 1.390574 0.000000 11 H 3.875394 2.616197 2.444537 4.846290 4.139790 12 H 2.572563 3.939185 4.337447 2.388109 3.474296 13 C 3.309538 3.108944 3.310524 3.668991 3.464521 14 C 2.986927 3.580287 3.924161 2.904472 3.287269 15 H 4.004205 4.190051 4.851836 2.729709 3.168549 16 H 3.152807 4.481956 4.471120 3.847297 4.382195 17 H 4.308767 4.043574 4.209513 4.475887 4.200734 18 O 4.142925 3.609451 4.845757 1.410036 2.276911 19 O 4.631432 2.388845 4.105044 2.283488 1.389003 20 C 4.505222 3.112434 4.530587 2.301667 2.288032 21 H 4.752957 2.694328 4.257961 2.271277 1.065080 22 H 4.436536 4.201094 5.361580 1.072095 2.258088 23 H 5.575993 4.097800 5.563619 3.031338 2.994332 24 H 4.009618 2.863408 3.972239 2.982869 2.989357 11 12 13 14 15 11 H 0.000000 12 H 5.031234 0.000000 13 C 2.119491 3.494571 0.000000 14 C 3.496781 2.210562 1.500367 0.000000 15 H 4.168289 2.602311 2.143351 1.110794 0.000000 16 H 4.099820 2.507079 2.134251 1.116594 1.766734 17 H 2.476303 4.372734 1.088493 2.191765 2.486813 18 O 5.713364 2.741246 4.790164 3.998411 4.005613 19 O 4.579619 4.206378 4.433286 4.389847 4.463627 20 C 5.555207 3.859370 5.173420 4.769367 4.896745 21 H 3.612783 4.101089 3.092077 3.296755 3.112220 22 H 5.438840 2.309374 3.905967 2.851057 2.369334 23 H 6.530270 4.754757 6.167520 5.735590 5.733543 24 H 5.443097 3.937745 5.287404 4.963524 5.318287 16 17 18 19 20 16 H 0.000000 17 H 2.544011 0.000000 18 O 4.822691 5.707873 0.000000 19 O 5.453811 5.260035 2.334242 0.000000 20 C 5.706020 6.114567 1.452668 1.459611 0.000000 21 H 4.407258 3.626632 3.332061 2.066893 3.264340 22 H 3.626796 4.567782 2.066427 3.305730 3.244995 23 H 6.680394 7.059755 2.076664 2.083757 1.097308 24 H 5.813447 6.307253 2.084398 2.079453 1.097657 21 22 23 24 21 H 0.000000 22 H 2.905466 0.000000 23 H 3.919595 3.826831 0.000000 24 H 3.882527 3.944865 1.866228 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718357 0.234323 1.497731 2 6 0 0.703078 -1.063933 0.764015 3 6 0 2.155967 1.116720 -0.399693 4 6 0 1.122976 1.442032 0.635169 5 1 0 -0.273139 0.418887 1.959945 6 1 0 1.433602 0.138799 2.346200 7 1 0 0.223702 1.848783 0.118035 8 1 0 1.485709 2.258141 1.290903 9 6 0 -1.086792 -1.077415 -0.473071 10 6 0 -0.983692 0.055573 -1.272699 11 1 0 2.655665 1.980005 -0.837383 12 1 0 0.282986 -1.909216 1.297488 13 6 0 2.442722 -0.128323 -0.794399 14 6 0 1.793371 -1.351561 -0.217221 15 1 0 1.420153 -1.995726 -1.041613 16 1 0 2.578861 -1.960551 0.291619 17 1 0 3.189625 -0.327297 -1.560795 18 8 0 -2.117050 -0.876336 0.468383 19 8 0 -1.829571 1.055441 -0.810006 20 6 0 -2.571842 0.494724 0.314757 21 1 0 -0.335430 0.363867 -2.059532 22 1 0 -0.915884 -2.118211 -0.665224 23 1 0 -3.636694 0.475923 0.050521 24 1 0 -2.301064 1.060929 1.215281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9209419 0.8672684 0.8050493 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.3042443507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006740 -0.001508 -0.002489 Ang= -0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0359 S= 0.6340 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.403189237622E-01 A.U. after 21 cycles NFock= 20 Conv=0.29D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0390 S= 0.6353 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0390, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035873 0.000295320 0.000012251 2 6 0.000060006 -0.000213208 -0.000061929 3 6 0.000465859 -0.000527452 -0.001072290 4 6 0.000099244 -0.000348887 0.000268439 5 1 0.000220906 0.000302179 -0.000031119 6 1 -0.000038534 0.000018765 -0.000029199 7 1 -0.000104926 -0.000142512 -0.000042872 8 1 0.000042027 0.000025054 -0.000043204 9 6 -0.000244603 0.000505609 0.000118301 10 6 -0.000042414 -0.000756604 0.000004402 11 1 -0.000069386 0.000012983 0.000187159 12 1 0.000011338 -0.000017755 -0.000024349 13 6 -0.000365067 0.000784485 0.001069914 14 6 0.000042080 -0.000121445 -0.000115732 15 1 -0.000032055 -0.000043164 -0.000003545 16 1 0.000000612 -0.000044349 -0.000015460 17 1 0.000006302 -0.000011628 0.000023138 18 8 0.000078668 0.000144721 -0.000041770 19 8 0.000005357 0.000089848 -0.000051855 20 6 0.000202641 0.000024818 -0.000011260 21 1 -0.000062712 0.000040984 -0.000101208 22 1 -0.000064963 0.000047758 0.000012536 23 1 0.000024293 0.000016480 -0.000002503 24 1 -0.000198799 -0.000081999 -0.000047846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072290 RMS 0.000268709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072807 RMS 0.000105584 Search for a saddle point. Step number 59 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 50 51 53 54 55 58 59 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05905 0.00015 0.00049 0.00153 0.00296 Eigenvalues --- 0.00594 0.00681 0.00796 0.00979 0.01186 Eigenvalues --- 0.01336 0.01447 0.01599 0.01701 0.02018 Eigenvalues --- 0.02171 0.02526 0.02681 0.02943 0.02956 Eigenvalues --- 0.03097 0.03270 0.03296 0.03610 0.03784 Eigenvalues --- 0.03964 0.04210 0.04389 0.04577 0.04924 Eigenvalues --- 0.05019 0.05561 0.05969 0.06318 0.06964 Eigenvalues --- 0.07477 0.08053 0.09713 0.10136 0.10611 Eigenvalues --- 0.12673 0.14600 0.19539 0.20153 0.22317 Eigenvalues --- 0.23268 0.23561 0.24056 0.25035 0.25220 Eigenvalues --- 0.25579 0.26122 0.26199 0.26453 0.26527 Eigenvalues --- 0.27468 0.28417 0.28988 0.30387 0.31607 Eigenvalues --- 0.33295 0.33325 0.35308 0.39876 0.45770 Eigenvalues --- 0.58607 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82140 -0.16629 -0.13227 0.11876 -0.11242 D79 R14 D6 A57 D70 1 -0.11075 -0.10045 0.09148 -0.09126 0.09122 RFO step: Lambda0=4.772332720D-07 Lambda=-2.35783571D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01706060 RMS(Int)= 0.00021155 Iteration 2 RMS(Cart)= 0.00020054 RMS(Int)= 0.00009307 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81819 0.00007 0.00000 0.00070 0.00066 2.81885 R2 2.90692 -0.00037 0.00000 -0.00110 -0.00113 2.90579 R3 2.09646 -0.00017 0.00000 0.00007 0.00017 2.09663 R4 2.10482 -0.00005 0.00000 0.00004 0.00004 2.10486 R5 4.11171 0.00011 0.00000 -0.00388 -0.00389 4.10782 R6 2.04891 0.00002 0.00000 -0.00003 -0.00003 2.04888 R7 2.82468 -0.00006 0.00000 0.00103 0.00101 2.82569 R8 2.83071 -0.00001 0.00000 0.00048 0.00047 2.83118 R9 6.47645 0.00016 0.00000 0.04450 0.04448 6.52093 R10 2.05844 0.00002 0.00000 -0.00008 -0.00008 2.05836 R11 2.52698 -0.00107 0.00000 -0.00322 -0.00315 2.52383 R12 2.10564 0.00005 0.00000 0.00017 0.00006 2.10570 R13 2.09376 -0.00002 0.00000 -0.00057 -0.00057 2.09319 R14 4.25890 0.00008 0.00000 0.00437 0.00453 4.26343 R15 5.41106 -0.00012 0.00000 -0.08431 -0.08441 5.32665 R16 2.62780 -0.00050 0.00000 -0.00052 -0.00054 2.62726 R17 2.66458 -0.00013 0.00000 -0.00040 -0.00040 2.66418 R18 2.02597 -0.00006 0.00000 0.00019 0.00019 2.02616 R19 2.62484 -0.00003 0.00000 -0.00007 -0.00010 2.62474 R20 2.01271 0.00005 0.00000 0.00021 0.00021 2.01292 R21 2.83528 0.00025 0.00000 0.00103 0.00109 2.83637 R22 2.05695 -0.00002 0.00000 0.00022 0.00022 2.05717 R23 2.09910 0.00002 0.00000 0.00006 0.00006 2.09916 R24 2.11006 0.00002 0.00000 -0.00031 -0.00031 2.10975 R25 2.74514 -0.00012 0.00000 -0.00025 -0.00024 2.74491 R26 2.75826 -0.00008 0.00000 0.00018 0.00020 2.75846 R27 2.07361 -0.00002 0.00000 0.00002 0.00002 2.07363 R28 2.07427 -0.00005 0.00000 -0.00026 -0.00024 2.07403 A1 1.99356 0.00002 0.00000 -0.00096 -0.00101 1.99255 A2 1.91840 -0.00002 0.00000 0.00122 0.00093 1.91933 A3 1.88252 0.00001 0.00000 -0.00035 -0.00028 1.88224 A4 1.91568 -0.00001 0.00000 -0.00003 0.00022 1.91590 A5 1.90241 -0.00001 0.00000 -0.00014 -0.00019 1.90222 A6 1.84502 0.00001 0.00000 0.00034 0.00043 1.84545 A7 1.86873 -0.00003 0.00000 -0.00006 -0.00015 1.86858 A8 2.02704 0.00006 0.00000 -0.00037 -0.00039 2.02665 A9 2.07488 -0.00011 0.00000 0.00009 0.00007 2.07495 A10 1.52697 0.00000 0.00000 0.00024 0.00028 1.52726 A11 1.79836 0.00007 0.00000 0.00060 0.00066 1.79901 A12 2.04383 0.00004 0.00000 -0.00019 -0.00014 2.04369 A13 1.17176 0.00001 0.00000 -0.00671 -0.00678 1.16499 A14 2.00626 -0.00007 0.00000 -0.00128 -0.00121 2.00505 A15 2.15796 0.00008 0.00000 -0.00123 -0.00133 2.15663 A16 2.16915 -0.00001 0.00000 0.01472 0.01476 2.18392 A17 1.40299 0.00006 0.00000 -0.00681 -0.00681 1.39618 A18 2.11873 0.00000 0.00000 0.00249 0.00252 2.12124 A19 1.98043 -0.00001 0.00000 -0.00386 -0.00395 1.97648 A20 1.91193 -0.00002 0.00000 0.00017 0.00013 1.91206 A21 1.90980 0.00004 0.00000 0.00206 0.00214 1.91194 A22 1.89147 0.00000 0.00000 -0.00064 -0.00052 1.89094 A23 1.92098 -0.00002 0.00000 0.00131 0.00134 1.92232 A24 1.84420 0.00002 0.00000 0.00129 0.00118 1.84538 A25 2.36587 0.00009 0.00000 -0.02252 -0.02285 2.34302 A26 2.01898 0.00003 0.00000 0.00543 0.00505 2.02403 A27 1.83475 0.00007 0.00000 0.00075 0.00062 1.83537 A28 1.79318 -0.00004 0.00000 0.00192 0.00188 1.79506 A29 1.54758 -0.00001 0.00000 -0.00026 -0.00012 1.54745 A30 1.89856 0.00004 0.00000 0.00016 0.00023 1.89879 A31 2.31324 -0.00005 0.00000 -0.00100 -0.00105 2.31219 A32 1.95475 -0.00001 0.00000 -0.00030 -0.00030 1.95445 A33 1.74540 -0.00004 0.00000 -0.00317 -0.00332 1.74208 A34 1.82364 -0.00004 0.00000 -0.01618 -0.01617 1.80747 A35 1.09390 0.00007 0.00000 0.01773 0.01780 1.11170 A36 1.92816 0.00007 0.00000 0.00027 0.00025 1.92840 A37 2.35431 0.00002 0.00000 0.00110 0.00098 2.35529 A38 1.99148 -0.00008 0.00000 -0.00104 -0.00090 1.99057 A39 2.15644 0.00018 0.00000 0.00129 0.00124 2.15768 A40 2.12371 -0.00009 0.00000 0.00034 0.00037 2.12407 A41 2.00292 -0.00009 0.00000 -0.00162 -0.00159 2.00133 A42 1.99472 -0.00017 0.00000 0.00085 0.00070 1.99541 A43 1.93233 0.00001 0.00000 -0.00069 -0.00064 1.93169 A44 1.89538 0.00003 0.00000 0.00035 0.00039 1.89577 A45 1.90997 0.00009 0.00000 -0.00103 -0.00099 1.90898 A46 1.89179 0.00007 0.00000 0.00061 0.00066 1.89245 A47 1.83204 -0.00003 0.00000 -0.00012 -0.00014 1.83190 A48 1.86788 0.00001 0.00000 -0.00029 -0.00037 1.86752 A49 1.86487 -0.00006 0.00000 -0.00052 -0.00053 1.86434 A50 1.85965 -0.00007 0.00000 0.00027 0.00031 1.85996 A51 1.88926 0.00000 0.00000 -0.00012 -0.00009 1.88917 A52 1.89955 0.00005 0.00000 -0.00016 -0.00023 1.89931 A53 1.89075 -0.00002 0.00000 -0.00019 -0.00019 1.89056 A54 1.88450 0.00007 0.00000 0.00069 0.00064 1.88514 A55 2.03285 -0.00004 0.00000 -0.00043 -0.00037 2.03248 A56 0.94172 -0.00010 0.00000 0.01597 0.01601 0.95772 A57 1.92420 -0.00005 0.00000 0.00045 0.00014 1.92435 A58 1.61588 -0.00003 0.00000 0.00711 0.00714 1.62302 D1 -1.31804 0.00001 0.00000 -0.00192 -0.00194 -1.31998 D2 -2.98866 0.00001 0.00000 -0.00204 -0.00205 -2.99071 D3 0.70715 0.00001 0.00000 -0.00112 -0.00116 0.70598 D4 0.84390 0.00000 0.00000 -0.00171 -0.00167 0.84224 D5 -0.82671 0.00000 0.00000 -0.00183 -0.00178 -0.82849 D6 2.86909 0.00000 0.00000 -0.00091 -0.00089 2.86820 D7 2.84744 0.00001 0.00000 -0.00086 -0.00083 2.84661 D8 1.17682 0.00001 0.00000 -0.00098 -0.00094 1.17588 D9 -1.41056 0.00001 0.00000 -0.00006 -0.00005 -1.41061 D10 -0.61073 0.00001 0.00000 -0.02106 -0.02102 -0.63176 D11 1.50549 -0.00002 0.00000 -0.02438 -0.02427 1.48122 D12 -2.76352 0.00001 0.00000 -0.02158 -0.02158 -2.78509 D13 -2.77414 0.00003 0.00000 -0.02194 -0.02168 -2.79582 D14 -0.65792 0.00000 0.00000 -0.02526 -0.02492 -0.68284 D15 1.35626 0.00003 0.00000 -0.02246 -0.02223 1.33403 D16 1.49595 0.00002 0.00000 -0.02225 -0.02220 1.47374 D17 -2.67101 0.00000 0.00000 -0.02557 -0.02545 -2.69646 D18 -0.65684 0.00003 0.00000 -0.02277 -0.02276 -0.67959 D19 -1.31437 0.00005 0.00000 -0.02672 -0.02651 -1.34088 D20 0.89226 0.00005 0.00000 -0.02710 -0.02699 0.86527 D21 2.94153 0.00004 0.00000 -0.02709 -0.02687 2.91466 D22 0.99341 -0.00002 0.00000 0.02482 0.02489 1.01829 D23 -0.99219 -0.00007 0.00000 0.02361 0.02366 -0.96853 D24 -2.95159 -0.00005 0.00000 0.02385 0.02387 -2.92772 D25 3.02857 0.00005 0.00000 0.02451 0.02456 3.05313 D26 1.04298 -0.00001 0.00000 0.02329 0.02333 1.06631 D27 -0.91642 0.00001 0.00000 0.02353 0.02354 -0.89289 D28 -1.20814 0.00009 0.00000 0.02441 0.02453 -1.18361 D29 3.08945 0.00004 0.00000 0.02320 0.02330 3.11275 D30 1.13005 0.00005 0.00000 0.02344 0.02351 1.15355 D31 -0.43556 0.00002 0.00000 0.02321 0.02322 -0.41234 D32 -2.60183 0.00002 0.00000 0.02449 0.02453 -2.57730 D33 1.67866 0.00002 0.00000 0.02481 0.02482 1.70348 D34 1.62663 -0.00003 0.00000 0.02364 0.02356 1.65019 D35 -0.53964 -0.00003 0.00000 0.02492 0.02487 -0.51477 D36 -2.54233 -0.00002 0.00000 0.02524 0.02516 -2.51717 D37 -3.01770 0.00001 0.00000 0.02419 0.02419 -2.99351 D38 1.09921 0.00001 0.00000 0.02547 0.02550 1.12471 D39 -0.90348 0.00002 0.00000 0.02579 0.02580 -0.87769 D40 1.34833 -0.00001 0.00000 0.00615 0.00606 1.35439 D41 -0.77933 0.00002 0.00000 0.00895 0.00887 -0.77046 D42 -2.78821 0.00001 0.00000 0.00705 0.00703 -2.78117 D43 -2.86561 0.00000 0.00000 0.02101 0.02096 -2.84465 D44 1.28991 0.00003 0.00000 0.02380 0.02377 1.31368 D45 -0.71896 0.00003 0.00000 0.02191 0.02193 -0.69703 D46 0.29919 -0.00005 0.00000 0.02195 0.02194 0.32113 D47 -1.82847 -0.00001 0.00000 0.02474 0.02474 -1.80372 D48 2.44584 -0.00002 0.00000 0.02285 0.02291 2.46875 D49 -1.34410 0.00000 0.00000 0.01633 0.01623 -1.32787 D50 0.65183 0.00005 0.00000 0.01044 0.01041 0.66224 D51 2.57090 -0.00002 0.00000 0.01819 0.01805 2.58895 D52 3.09842 0.00008 0.00000 0.02553 0.02554 3.12396 D53 -1.18883 0.00013 0.00000 0.01965 0.01972 -1.16911 D54 0.73023 0.00006 0.00000 0.02739 0.02736 0.75760 D55 0.97614 0.00004 0.00000 0.02397 0.02394 1.00008 D56 2.97207 0.00009 0.00000 0.01808 0.01812 2.99019 D57 -1.39205 0.00002 0.00000 0.02582 0.02576 -1.36629 D58 -0.03404 0.00007 0.00000 0.00072 0.00070 -0.03334 D59 3.12498 0.00004 0.00000 -0.00013 -0.00017 3.12481 D60 -0.97863 0.00005 0.00000 0.01559 0.01567 -0.96297 D61 2.18038 0.00002 0.00000 0.01474 0.01480 2.19518 D62 3.13221 0.00002 0.00000 0.00178 0.00179 3.13400 D63 0.00804 -0.00001 0.00000 0.00092 0.00092 0.00896 D64 0.31396 0.00003 0.00000 0.03322 0.03343 0.34739 D65 2.48305 0.00000 0.00000 0.02812 0.02828 2.51133 D66 -1.74165 -0.00002 0.00000 0.03001 0.03020 -1.71145 D67 -0.55287 -0.00003 0.00000 0.03137 0.03118 -0.52169 D68 0.80733 -0.00008 0.00000 0.04909 0.04898 0.85631 D69 -0.01920 -0.00002 0.00000 -0.02750 -0.02772 -0.04693 D70 -1.99677 0.00000 0.00000 -0.01835 -0.01847 -2.01525 D71 0.10275 -0.00002 0.00000 -0.02202 -0.02196 0.08079 D72 -1.81179 0.00002 0.00000 -0.00262 -0.00252 -1.81431 D73 1.17037 0.00004 0.00000 0.00007 0.00012 1.17049 D74 2.01325 -0.00003 0.00000 -0.01944 -0.01945 1.99380 D75 0.09872 0.00002 0.00000 -0.00004 -0.00002 0.09870 D76 3.08087 0.00004 0.00000 0.00266 0.00262 3.08349 D77 -1.68509 -0.00006 0.00000 -0.02193 -0.02189 -1.70699 D78 2.68356 -0.00001 0.00000 -0.00253 -0.00246 2.68109 D79 -0.61747 0.00001 0.00000 0.00017 0.00018 -0.61730 D80 1.83912 0.00005 0.00000 0.00020 0.00006 1.83917 D81 -0.09932 -0.00002 0.00000 -0.00157 -0.00158 -0.10090 D82 -2.80754 0.00002 0.00000 0.00065 0.00063 -2.80691 D83 -1.91882 0.00003 0.00000 0.01271 0.01279 -1.90603 D84 -0.05589 0.00000 0.00000 0.00166 0.00164 -0.05425 D85 -3.07395 -0.00003 0.00000 -0.00062 -0.00057 -3.07452 D86 0.08727 -0.00001 0.00000 -0.02360 -0.02361 0.06366 D87 2.26544 -0.00005 0.00000 -0.02470 -0.02472 2.24072 D88 -2.02894 0.00001 0.00000 -0.02505 -0.02505 -2.05399 D89 -3.07065 0.00002 0.00000 -0.02278 -0.02277 -3.09343 D90 -0.89248 -0.00002 0.00000 -0.02388 -0.02389 -0.91637 D91 1.09633 0.00003 0.00000 -0.02423 -0.02422 1.07211 D92 0.06429 0.00002 0.00000 0.00253 0.00252 0.06680 D93 2.09454 -0.00004 0.00000 0.00239 0.00241 2.09694 D94 -1.96379 -0.00005 0.00000 0.00166 0.00173 -1.96207 D95 -0.00638 -0.00001 0.00000 -0.00257 -0.00255 -0.00893 D96 -2.03563 0.00002 0.00000 -0.00248 -0.00251 -2.03814 D97 2.03175 0.00005 0.00000 -0.00227 -0.00235 2.02940 D98 0.66769 0.00004 0.00000 -0.02352 -0.02359 0.64410 D99 1.58097 -0.00007 0.00000 -0.00315 -0.00317 1.57780 D100 -1.34437 0.00006 0.00000 -0.02412 -0.02417 -1.36854 D101 -0.43110 -0.00005 0.00000 -0.00375 -0.00375 -0.43484 D102 2.80829 0.00006 0.00000 -0.02412 -0.02417 2.78412 D103 -2.56162 -0.00005 0.00000 -0.00375 -0.00374 -2.56536 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.072316 0.001800 NO RMS Displacement 0.017094 0.001200 NO Predicted change in Energy=-1.217127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772794 -0.492189 1.406641 2 6 0 0.976216 -1.137082 0.077048 3 6 0 1.783768 1.597825 0.388240 4 6 0 0.797437 1.044880 1.371089 5 1 0 -0.179528 -0.842016 1.855720 6 1 0 1.577816 -0.851926 2.087213 7 1 0 -0.214641 1.428038 1.105530 8 1 0 1.009879 1.435673 2.385522 9 6 0 -0.884142 -0.923215 -1.026843 10 6 0 -1.113625 0.446517 -1.090653 11 1 0 2.038439 2.646616 0.535278 12 1 0 0.821009 -2.209423 0.037927 13 6 0 2.302644 0.887161 -0.616461 14 6 0 1.992000 -0.561428 -0.857132 15 1 0 1.676823 -0.700242 -1.913222 16 1 0 2.937983 -1.146226 -0.759437 17 1 0 3.006141 1.324412 -1.322843 18 8 0 -1.832102 -1.502582 -0.158911 19 8 0 -2.106622 0.815474 -0.192312 20 6 0 -2.587984 -0.412553 0.432997 21 1 0 -0.633839 1.268424 -1.569092 22 1 0 -0.511286 -1.629031 -1.742670 23 1 0 -3.644652 -0.543486 0.167639 24 1 0 -2.355681 -0.361408 1.504441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491672 0.000000 3 C 2.535225 2.868570 0.000000 4 C 1.537677 2.543120 1.498195 0.000000 5 H 1.109490 2.141607 3.458446 2.179382 0.000000 6 H 1.113845 2.117545 2.988345 2.172487 1.772553 7 H 2.180130 3.009278 2.130017 1.114287 2.391059 8 H 2.175102 3.456769 2.148100 1.107667 2.623594 9 C 2.975411 2.173763 3.933935 3.528624 2.968543 10 C 3.267449 2.870322 3.450727 3.173384 3.348726 11 H 3.494743 3.956598 1.089239 2.191854 4.339758 12 H 2.196497 1.084221 3.942684 3.516869 2.485005 13 C 2.887212 2.517524 1.335552 2.498175 3.906778 14 C 2.572144 1.495289 2.501336 2.995358 3.486234 15 H 3.447035 2.154729 3.254116 3.821710 4.203697 16 H 3.131725 2.132679 3.190484 3.731222 4.080497 17 H 3.967110 3.484142 2.120555 3.494821 4.994513 18 O 3.202707 2.841815 4.794414 3.967990 2.688138 19 O 3.543680 3.659087 4.010517 3.306117 3.264261 20 C 3.499879 3.654471 4.812051 3.803315 2.830060 21 H 3.732742 3.329942 3.128015 3.277680 4.048418 22 H 3.586005 2.401260 4.496737 4.307906 3.698360 23 H 4.588201 4.659719 5.839659 4.868610 3.865983 24 H 3.132734 3.706839 4.713760 3.455081 2.256108 6 7 8 9 10 6 H 0.000000 7 H 3.061836 0.000000 8 H 2.375848 1.771408 0.000000 9 C 3.970349 3.244016 4.560253 0.000000 10 C 4.362183 2.568029 4.191836 1.390288 0.000000 11 H 3.854929 2.624213 2.438796 4.870873 4.173679 12 H 2.571989 3.929819 4.339770 2.386547 3.474266 13 C 3.295399 3.097504 3.314214 3.688019 3.477056 14 C 2.987491 3.560798 3.932910 2.903771 3.273437 15 H 4.004534 4.149708 4.846251 2.719178 3.127023 16 H 3.168608 4.477050 4.502727 3.837952 4.366012 17 H 4.290110 4.034994 4.213005 4.502638 4.218659 18 O 4.134727 3.578201 4.815012 1.409823 2.276695 19 O 4.642364 2.374704 4.091754 2.283406 1.388952 20 C 4.503706 3.077796 4.491426 2.301084 2.287628 21 H 4.770312 2.711975 4.285878 2.271556 1.065190 22 H 4.431280 4.188784 5.361746 1.072196 2.257397 23 H 5.572619 4.065897 5.522747 3.031732 2.994913 24 H 4.006574 2.818740 3.915711 2.981351 2.988303 11 12 13 14 15 11 H 0.000000 12 H 5.030966 0.000000 13 C 2.119431 3.494610 0.000000 14 C 3.497500 2.210936 1.500944 0.000000 15 H 4.162617 2.610944 2.143149 1.110825 0.000000 16 H 4.107447 2.499550 2.135125 1.116430 1.766535 17 H 2.477354 4.372012 1.088610 2.191292 2.492962 18 O 5.716541 2.752702 4.797536 3.999629 4.004236 19 O 4.589554 4.215927 4.430200 4.374534 4.424181 20 C 5.547321 3.873766 5.168062 4.760551 4.876073 21 H 3.669995 4.098111 3.110595 3.278761 3.055034 22 H 5.474606 2.298345 3.939260 2.861886 2.383182 23 H 6.527591 4.768051 6.167001 5.729077 5.716000 24 H 5.412557 3.956916 5.268505 4.951703 5.296821 16 17 18 19 20 16 H 0.000000 17 H 2.534980 0.000000 18 O 4.820926 5.723218 0.000000 19 O 5.442236 5.260937 2.334494 0.000000 20 C 5.700568 6.115084 1.452542 1.459716 0.000000 21 H 4.386797 3.648730 3.332104 2.066343 3.263851 22 H 3.619019 4.612090 2.066116 3.305195 3.244383 23 H 6.674867 7.067081 2.076497 2.083717 1.097318 24 H 5.810676 6.291634 2.084024 2.079917 1.097530 21 22 23 24 21 H 0.000000 22 H 2.905236 0.000000 23 H 3.919725 3.826967 0.000000 24 H 3.881713 3.943652 1.865915 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720629 0.238786 1.496088 2 6 0 0.704284 -1.062431 0.766944 3 6 0 2.160907 1.118077 -0.395951 4 6 0 1.114015 1.443459 0.625191 5 1 0 -0.267497 0.422180 1.966131 6 1 0 1.443845 0.148963 2.338431 7 1 0 0.213788 1.829293 0.093817 8 1 0 1.458460 2.272794 1.273640 9 6 0 -1.095666 -1.088160 -0.451565 10 6 0 -0.990268 0.023875 -1.279315 11 1 0 2.667373 1.982010 -0.824383 12 1 0 0.293257 -1.907486 1.307754 13 6 0 2.448645 -0.125790 -0.787995 14 6 0 1.787331 -1.349174 -0.223347 15 1 0 1.402301 -1.977008 -1.054918 16 1 0 2.567499 -1.974911 0.272847 17 1 0 3.205452 -0.326552 -1.544309 18 8 0 -2.116741 -0.856446 0.492530 19 8 0 -1.824759 1.041459 -0.835089 20 6 0 -2.560636 0.514532 0.310164 21 1 0 -0.347562 0.307868 -2.079881 22 1 0 -0.935742 -2.134727 -0.621057 23 1 0 -3.628181 0.499095 0.056756 24 1 0 -2.276443 1.099334 1.194366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9198800 0.8672983 0.8062956 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.3609651753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004483 -0.000266 0.000489 Ang= 0.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0390 S= 0.6353 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.403290936491E-01 A.U. after 22 cycles NFock= 21 Conv=0.29D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0386 S= 0.6351 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0386, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101660 -0.000042272 0.000090407 2 6 -0.000044298 0.000069642 -0.000132083 3 6 -0.000504437 0.000687432 0.000584221 4 6 0.000124482 -0.000258876 0.000015553 5 1 0.000262233 0.000230771 -0.000116526 6 1 -0.000059597 -0.000016536 0.000010420 7 1 -0.000112833 -0.000050194 0.000038597 8 1 0.000030244 -0.000049078 0.000001248 9 6 0.000153391 -0.000007200 0.000062429 10 6 -0.000144286 -0.000033355 -0.000089815 11 1 0.000064846 0.000050739 0.000074506 12 1 0.000101452 -0.000026842 0.000002102 13 6 0.000477271 -0.000508303 -0.000668345 14 6 -0.000009648 -0.000113192 0.000139721 15 1 -0.000009081 -0.000015524 -0.000018075 16 1 -0.000012122 -0.000000575 0.000009234 17 1 0.000030655 0.000012277 -0.000018262 18 8 0.000037839 0.000101470 0.000009572 19 8 0.000012603 -0.000057073 0.000043680 20 6 -0.000031796 0.000040024 0.000030616 21 1 -0.000024261 -0.000029736 -0.000050363 22 1 -0.000083312 0.000012698 -0.000022290 23 1 0.000017882 0.000021934 -0.000019080 24 1 -0.000175566 -0.000018230 0.000022532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687432 RMS 0.000185172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891842 RMS 0.000078218 Search for a saddle point. Step number 60 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 52 53 57 58 59 60 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05908 0.00015 0.00054 0.00164 0.00288 Eigenvalues --- 0.00592 0.00685 0.00798 0.00976 0.01181 Eigenvalues --- 0.01329 0.01426 0.01598 0.01701 0.02018 Eigenvalues --- 0.02155 0.02526 0.02680 0.02943 0.02952 Eigenvalues --- 0.03097 0.03269 0.03299 0.03609 0.03781 Eigenvalues --- 0.03960 0.04210 0.04390 0.04574 0.04916 Eigenvalues --- 0.05011 0.05557 0.05971 0.06318 0.06963 Eigenvalues --- 0.07467 0.08052 0.09684 0.10139 0.10612 Eigenvalues --- 0.12651 0.14594 0.19528 0.20132 0.22314 Eigenvalues --- 0.23260 0.23534 0.24058 0.25025 0.25217 Eigenvalues --- 0.25577 0.26121 0.26197 0.26447 0.26524 Eigenvalues --- 0.27465 0.28413 0.28974 0.30375 0.31589 Eigenvalues --- 0.33237 0.33309 0.35239 0.39847 0.45740 Eigenvalues --- 0.58614 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82144 -0.16884 -0.13199 0.11889 -0.11254 D79 R14 D6 A57 D70 1 -0.11141 -0.09908 0.09175 -0.09172 0.08959 RFO step: Lambda0=3.592200016D-08 Lambda=-8.25144344D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00501840 RMS(Int)= 0.00002338 Iteration 2 RMS(Cart)= 0.00001997 RMS(Int)= 0.00000947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81885 0.00007 0.00000 -0.00020 -0.00020 2.81865 R2 2.90579 -0.00009 0.00000 0.00046 0.00048 2.90627 R3 2.09663 -0.00019 0.00000 -0.00042 -0.00041 2.09622 R4 2.10486 -0.00003 0.00000 -0.00013 -0.00013 2.10473 R5 4.10782 0.00001 0.00000 0.00175 0.00174 4.10956 R6 2.04888 0.00001 0.00000 0.00008 0.00008 2.04897 R7 2.82569 -0.00005 0.00000 -0.00037 -0.00037 2.82531 R8 2.83118 0.00002 0.00000 0.00015 0.00015 2.83133 R9 6.52093 0.00014 0.00000 0.01121 0.01121 6.53214 R10 2.05836 0.00007 0.00000 -0.00014 -0.00014 2.05823 R11 2.52383 0.00089 0.00000 0.00185 0.00186 2.52568 R12 2.10570 0.00007 0.00000 0.00077 0.00077 2.10647 R13 2.09319 -0.00001 0.00000 -0.00001 -0.00001 2.09317 R14 4.26343 0.00013 0.00000 0.01084 0.01085 4.27427 R15 5.32665 -0.00008 0.00000 -0.01923 -0.01925 5.30740 R16 2.62726 0.00001 0.00000 0.00027 0.00027 2.62753 R17 2.66418 -0.00001 0.00000 -0.00014 -0.00014 2.66404 R18 2.02616 -0.00002 0.00000 -0.00006 -0.00006 2.02610 R19 2.62474 0.00005 0.00000 -0.00015 -0.00015 2.62459 R20 2.01292 -0.00001 0.00000 -0.00021 -0.00021 2.01271 R21 2.83637 0.00001 0.00000 -0.00035 -0.00034 2.83603 R22 2.05717 0.00004 0.00000 -0.00015 -0.00015 2.05702 R23 2.09916 0.00002 0.00000 0.00011 0.00011 2.09926 R24 2.10975 -0.00001 0.00000 0.00003 0.00003 2.10978 R25 2.74491 -0.00002 0.00000 -0.00028 -0.00028 2.74463 R26 2.75846 -0.00004 0.00000 -0.00013 -0.00013 2.75834 R27 2.07363 -0.00002 0.00000 0.00007 0.00007 2.07370 R28 2.07403 -0.00002 0.00000 -0.00033 -0.00033 2.07371 A1 1.99255 0.00007 0.00000 -0.00030 -0.00031 1.99225 A2 1.91933 0.00001 0.00000 0.00023 0.00021 1.91954 A3 1.88224 -0.00003 0.00000 0.00034 0.00035 1.88258 A4 1.91590 -0.00006 0.00000 -0.00095 -0.00093 1.91497 A5 1.90222 0.00000 0.00000 0.00058 0.00058 1.90279 A6 1.84545 0.00001 0.00000 0.00017 0.00018 1.84563 A7 1.86858 -0.00007 0.00000 -0.00279 -0.00281 1.86577 A8 2.02665 0.00000 0.00000 -0.00016 -0.00017 2.02649 A9 2.07495 0.00007 0.00000 0.00098 0.00098 2.07593 A10 1.52726 0.00004 0.00000 0.00191 0.00192 1.52918 A11 1.79901 0.00004 0.00000 0.00137 0.00137 1.80039 A12 2.04369 -0.00008 0.00000 -0.00113 -0.00113 2.04256 A13 1.16499 -0.00002 0.00000 -0.00045 -0.00046 1.16453 A14 2.00505 0.00006 0.00000 0.00085 0.00085 2.00591 A15 2.15663 -0.00009 0.00000 -0.00073 -0.00073 2.15590 A16 2.18392 0.00004 0.00000 0.00348 0.00349 2.18741 A17 1.39618 0.00000 0.00000 -0.00182 -0.00182 1.39437 A18 2.12124 0.00004 0.00000 -0.00010 -0.00010 2.12114 A19 1.97648 0.00005 0.00000 0.00043 0.00043 1.97691 A20 1.91206 -0.00002 0.00000 -0.00019 -0.00018 1.91188 A21 1.91194 -0.00002 0.00000 -0.00029 -0.00028 1.91166 A22 1.89094 0.00000 0.00000 -0.00035 -0.00035 1.89059 A23 1.92232 -0.00002 0.00000 0.00014 0.00014 1.92246 A24 1.84538 -0.00001 0.00000 0.00024 0.00023 1.84561 A25 2.34302 0.00012 0.00000 -0.00241 -0.00246 2.34056 A26 2.02403 0.00003 0.00000 0.00470 0.00468 2.02871 A27 1.83537 0.00005 0.00000 0.00099 0.00097 1.83635 A28 1.79506 0.00001 0.00000 0.00078 0.00078 1.79584 A29 1.54745 -0.00002 0.00000 -0.00095 -0.00094 1.54652 A30 1.89879 -0.00006 0.00000 -0.00024 -0.00023 1.89856 A31 2.31219 0.00002 0.00000 0.00009 0.00009 2.31228 A32 1.95445 0.00001 0.00000 -0.00023 -0.00023 1.95422 A33 1.74208 -0.00001 0.00000 -0.00115 -0.00117 1.74091 A34 1.80747 -0.00003 0.00000 -0.00565 -0.00565 1.80181 A35 1.11170 0.00005 0.00000 0.00567 0.00568 1.11738 A36 1.92840 -0.00001 0.00000 -0.00004 -0.00005 1.92835 A37 2.35529 0.00001 0.00000 0.00002 0.00001 2.35530 A38 1.99057 0.00000 0.00000 0.00004 0.00006 1.99063 A39 2.15768 -0.00015 0.00000 -0.00041 -0.00041 2.15727 A40 2.12407 0.00007 0.00000 -0.00016 -0.00016 2.12392 A41 2.00133 0.00007 0.00000 0.00057 0.00057 2.00190 A42 1.99541 0.00006 0.00000 0.00094 0.00093 1.99635 A43 1.93169 -0.00003 0.00000 -0.00028 -0.00027 1.93142 A44 1.89577 -0.00002 0.00000 -0.00025 -0.00025 1.89552 A45 1.90898 -0.00002 0.00000 -0.00025 -0.00025 1.90873 A46 1.89245 0.00000 0.00000 -0.00037 -0.00036 1.89209 A47 1.83190 0.00001 0.00000 0.00012 0.00012 1.83203 A48 1.86752 0.00008 0.00000 0.00045 0.00044 1.86796 A49 1.86434 0.00003 0.00000 0.00015 0.00015 1.86449 A50 1.85996 -0.00005 0.00000 -0.00013 -0.00012 1.85984 A51 1.88917 0.00001 0.00000 -0.00016 -0.00016 1.88901 A52 1.89931 0.00000 0.00000 0.00063 0.00063 1.89994 A53 1.89056 -0.00001 0.00000 0.00010 0.00010 1.89066 A54 1.88514 0.00004 0.00000 -0.00026 -0.00027 1.88487 A55 2.03248 0.00000 0.00000 -0.00018 -0.00017 2.03230 A56 0.95772 -0.00007 0.00000 0.00201 0.00200 0.95973 A57 1.92435 -0.00007 0.00000 -0.00670 -0.00673 1.91762 A58 1.62302 -0.00001 0.00000 0.00155 0.00155 1.62457 D1 -1.31998 0.00000 0.00000 -0.00326 -0.00325 -1.32323 D2 -2.99071 -0.00001 0.00000 -0.00397 -0.00397 -2.99468 D3 0.70598 0.00004 0.00000 -0.00302 -0.00302 0.70296 D4 0.84224 -0.00002 0.00000 -0.00456 -0.00455 0.83769 D5 -0.82849 -0.00003 0.00000 -0.00527 -0.00527 -0.83376 D6 2.86820 0.00002 0.00000 -0.00432 -0.00432 2.86388 D7 2.84661 -0.00002 0.00000 -0.00404 -0.00404 2.84257 D8 1.17588 -0.00004 0.00000 -0.00476 -0.00476 1.17113 D9 -1.41061 0.00001 0.00000 -0.00380 -0.00381 -1.41442 D10 -0.63176 0.00002 0.00000 -0.00107 -0.00106 -0.63282 D11 1.48122 0.00004 0.00000 -0.00136 -0.00136 1.47987 D12 -2.78509 0.00002 0.00000 -0.00134 -0.00134 -2.78643 D13 -2.79582 0.00000 0.00000 -0.00041 -0.00038 -2.79620 D14 -0.68284 0.00003 0.00000 -0.00070 -0.00067 -0.68351 D15 1.33403 0.00000 0.00000 -0.00068 -0.00066 1.33337 D16 1.47374 0.00002 0.00000 -0.00041 -0.00041 1.47334 D17 -2.69646 0.00005 0.00000 -0.00070 -0.00070 -2.69716 D18 -0.67959 0.00002 0.00000 -0.00068 -0.00068 -0.68028 D19 -1.34088 -0.00003 0.00000 -0.01063 -0.01061 -1.35149 D20 0.86527 0.00002 0.00000 -0.01153 -0.01152 0.85375 D21 2.91466 0.00000 0.00000 -0.01123 -0.01122 2.90345 D22 1.01829 -0.00002 0.00000 0.00986 0.00987 1.02816 D23 -0.96853 0.00001 0.00000 0.00944 0.00945 -0.95908 D24 -2.92772 0.00001 0.00000 0.00985 0.00986 -2.91787 D25 3.05313 -0.00002 0.00000 0.01001 0.01001 3.06315 D26 1.06631 0.00002 0.00000 0.00959 0.00960 1.07591 D27 -0.89289 0.00001 0.00000 0.01000 0.01000 -0.88288 D28 -1.18361 -0.00009 0.00000 0.00940 0.00941 -1.17420 D29 3.11275 -0.00005 0.00000 0.00898 0.00899 3.12174 D30 1.15355 -0.00006 0.00000 0.00939 0.00940 1.16295 D31 -0.41234 -0.00002 0.00000 0.00528 0.00528 -0.40706 D32 -2.57730 -0.00002 0.00000 0.00511 0.00512 -2.57219 D33 1.70348 0.00000 0.00000 0.00525 0.00526 1.70874 D34 1.65019 -0.00004 0.00000 0.00330 0.00329 1.65348 D35 -0.51477 -0.00004 0.00000 0.00313 0.00312 -0.51165 D36 -2.51717 -0.00002 0.00000 0.00327 0.00327 -2.51390 D37 -2.99351 0.00000 0.00000 0.00593 0.00593 -2.98758 D38 1.12471 0.00001 0.00000 0.00576 0.00576 1.13048 D39 -0.87769 0.00002 0.00000 0.00591 0.00591 -0.87178 D40 1.35439 -0.00001 0.00000 0.00000 -0.00001 1.35438 D41 -0.77046 -0.00002 0.00000 0.00021 0.00019 -0.77027 D42 -2.78117 -0.00001 0.00000 0.00004 0.00003 -2.78114 D43 -2.84465 0.00001 0.00000 0.00359 0.00359 -2.84106 D44 1.31368 0.00000 0.00000 0.00380 0.00379 1.31747 D45 -0.69703 0.00001 0.00000 0.00363 0.00363 -0.69340 D46 0.32113 -0.00006 0.00000 0.00253 0.00253 0.32366 D47 -1.80372 -0.00007 0.00000 0.00274 0.00273 -1.80099 D48 2.46875 -0.00006 0.00000 0.00257 0.00257 2.47132 D49 -1.32787 0.00007 0.00000 0.00767 0.00766 -1.32021 D50 0.66224 0.00005 0.00000 0.00555 0.00555 0.66779 D51 2.58895 0.00007 0.00000 0.00849 0.00848 2.59742 D52 3.12396 0.00003 0.00000 0.00778 0.00777 3.13174 D53 -1.16911 0.00001 0.00000 0.00566 0.00566 -1.16345 D54 0.75760 0.00002 0.00000 0.00860 0.00859 0.76619 D55 1.00008 -0.00002 0.00000 0.00842 0.00842 1.00850 D56 2.99019 -0.00004 0.00000 0.00630 0.00630 2.99650 D57 -1.36629 -0.00003 0.00000 0.00924 0.00923 -1.35705 D58 -0.03334 0.00004 0.00000 0.00031 0.00030 -0.03303 D59 3.12481 0.00004 0.00000 0.00002 0.00002 3.12482 D60 -0.96297 0.00001 0.00000 0.00216 0.00217 -0.96080 D61 2.19518 0.00001 0.00000 0.00187 0.00188 2.19706 D62 3.13400 -0.00004 0.00000 -0.00083 -0.00084 3.13316 D63 0.00896 -0.00004 0.00000 -0.00112 -0.00112 0.00783 D64 0.34739 0.00002 0.00000 0.00667 0.00669 0.35408 D65 2.51133 0.00008 0.00000 0.00686 0.00687 2.51821 D66 -1.71145 0.00005 0.00000 0.00697 0.00699 -1.70447 D67 -0.52169 -0.00004 0.00000 0.00967 0.00968 -0.51201 D68 0.85631 -0.00004 0.00000 0.01804 0.01802 0.87433 D69 -0.04693 -0.00004 0.00000 -0.00718 -0.00718 -0.05411 D70 -2.01525 0.00002 0.00000 0.00280 0.00279 -2.01245 D71 0.08079 -0.00005 0.00000 -0.00814 -0.00813 0.07266 D72 -1.81431 -0.00001 0.00000 -0.00132 -0.00131 -1.81562 D73 1.17049 0.00001 0.00000 -0.00112 -0.00112 1.16937 D74 1.99380 -0.00003 0.00000 -0.00689 -0.00690 1.98691 D75 0.09870 0.00001 0.00000 -0.00007 -0.00008 0.09862 D76 3.08349 0.00003 0.00000 0.00012 0.00012 3.08361 D77 -1.70699 -0.00008 0.00000 -0.00780 -0.00780 -1.71479 D78 2.68109 -0.00004 0.00000 -0.00099 -0.00098 2.68011 D79 -0.61730 -0.00002 0.00000 -0.00079 -0.00079 -0.61808 D80 1.83917 0.00004 0.00000 0.00409 0.00408 1.84325 D81 -0.10090 -0.00001 0.00000 0.00272 0.00272 -0.09818 D82 -2.80691 0.00002 0.00000 0.00331 0.00331 -2.80360 D83 -1.90603 0.00001 0.00000 0.00129 0.00131 -1.90472 D84 -0.05425 -0.00002 0.00000 -0.00261 -0.00261 -0.05686 D85 -3.07452 -0.00003 0.00000 -0.00277 -0.00276 -3.07728 D86 0.06366 0.00001 0.00000 -0.00429 -0.00429 0.05938 D87 2.24072 0.00000 0.00000 -0.00415 -0.00415 2.23657 D88 -2.05399 0.00000 0.00000 -0.00433 -0.00433 -2.05832 D89 -3.09343 0.00001 0.00000 -0.00402 -0.00402 -3.09745 D90 -0.91637 0.00000 0.00000 -0.00389 -0.00389 -0.92026 D91 1.07211 0.00000 0.00000 -0.00406 -0.00406 1.06804 D92 0.06680 0.00000 0.00000 -0.00420 -0.00421 0.06260 D93 2.09694 -0.00003 0.00000 -0.00423 -0.00423 2.09271 D94 -1.96207 -0.00002 0.00000 -0.00415 -0.00414 -1.96620 D95 -0.00893 0.00001 0.00000 0.00418 0.00418 -0.00474 D96 -2.03814 0.00003 0.00000 0.00439 0.00439 -2.03376 D97 2.02940 0.00001 0.00000 0.00472 0.00471 2.03412 D98 0.64410 0.00002 0.00000 -0.00757 -0.00755 0.63655 D99 1.57780 -0.00004 0.00000 -0.00335 -0.00337 1.57443 D100 -1.36854 0.00007 0.00000 -0.00761 -0.00759 -1.37613 D101 -0.43484 0.00000 0.00000 -0.00339 -0.00340 -0.43825 D102 2.78412 0.00004 0.00000 -0.00741 -0.00738 2.77674 D103 -2.56536 -0.00002 0.00000 -0.00319 -0.00320 -2.56857 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000078 0.000300 YES Maximum Displacement 0.025400 0.001800 NO RMS Displacement 0.005020 0.001200 NO Predicted change in Energy=-4.126739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773673 -0.495194 1.405649 2 6 0 0.979466 -1.137717 0.075393 3 6 0 1.783562 1.598420 0.391998 4 6 0 0.796099 1.042203 1.371979 5 1 0 -0.179022 -0.845921 1.852689 6 1 0 1.577844 -0.855143 2.087005 7 1 0 -0.216351 1.424110 1.104325 8 1 0 1.005539 1.431805 2.387485 9 6 0 -0.885469 -0.927878 -1.023349 10 6 0 -1.114145 0.441700 -1.095885 11 1 0 2.039253 2.646390 0.542549 12 1 0 0.829614 -2.210836 0.035504 13 6 0 2.303590 0.889716 -0.614796 14 6 0 1.992136 -0.557875 -0.859264 15 1 0 1.673816 -0.692935 -1.914959 16 1 0 2.938602 -1.142712 -0.766408 17 1 0 3.007848 1.328722 -1.319202 18 8 0 -1.831756 -1.500322 -0.149142 19 8 0 -2.104649 0.817376 -0.197698 20 6 0 -2.587961 -0.406267 0.434505 21 1 0 -0.635071 1.259896 -1.581101 22 1 0 -0.515599 -1.638981 -1.735433 23 1 0 -3.644224 -0.538379 0.167962 24 1 0 -2.357952 -0.347967 1.505902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491565 0.000000 3 C 2.535860 2.869365 0.000000 4 C 1.537930 2.542992 1.498273 0.000000 5 H 1.109271 2.141499 3.458347 2.178752 0.000000 6 H 1.113777 2.117660 2.989204 2.173087 1.772447 7 H 2.180521 3.008594 2.130128 1.114696 2.390499 8 H 2.175108 3.456717 2.148266 1.107659 2.622448 9 C 2.973213 2.174683 3.938162 3.527957 2.962664 10 C 3.270979 2.872222 3.456661 3.178048 3.350599 11 H 3.495166 3.957379 1.089166 2.192442 4.339753 12 H 2.196327 1.084266 3.943037 3.517037 2.486463 13 C 2.888048 2.517966 1.336535 2.498610 3.906953 14 C 2.572627 1.495092 2.501753 2.994862 3.485912 15 H 3.446128 2.154404 3.253368 3.819038 4.201379 16 H 3.134330 2.132339 3.192151 3.733211 4.082565 17 H 3.967748 3.484616 2.121277 3.495194 4.994608 18 O 3.196235 2.843390 4.792240 3.960286 2.677143 19 O 3.546590 3.661793 4.009483 3.305869 3.267825 20 C 3.500230 3.659305 4.809448 3.798524 2.829758 21 H 3.739730 3.331554 3.139667 3.288818 4.053809 22 H 3.582857 2.401161 4.504761 4.308748 3.690101 23 H 4.588197 4.663291 5.837548 4.864603 3.865296 24 H 3.136686 3.715968 4.709708 3.449427 2.261848 6 7 8 9 10 6 H 0.000000 7 H 3.062644 0.000000 8 H 2.376542 1.771884 0.000000 9 C 3.968312 3.241383 4.558268 0.000000 10 C 4.365707 2.571399 4.196098 1.390431 0.000000 11 H 3.854734 2.626273 2.438764 4.876620 4.181990 12 H 2.570293 3.930554 4.339539 2.389280 3.477670 13 C 3.297115 3.096943 3.315492 3.693326 3.480385 14 C 2.990067 3.558280 3.933647 2.905931 3.271715 15 H 4.006399 4.143753 4.844806 2.720314 3.119456 16 H 3.174322 4.476823 4.506874 3.838709 4.363906 17 H 4.291436 4.034605 4.214190 4.509732 4.222263 18 O 4.128193 3.568336 4.804383 1.409748 2.276564 19 O 4.645206 2.372564 4.090717 2.283421 1.388874 20 C 4.504018 3.069768 4.483958 2.301281 2.287636 21 H 4.777592 2.722831 4.297770 2.271595 1.065078 22 H 4.428085 4.187637 5.361161 1.072164 2.257546 23 H 5.572527 4.059366 5.516177 3.030126 2.993187 24 H 4.010661 2.808554 3.906130 2.983557 2.989971 11 12 13 14 15 11 H 0.000000 12 H 5.031199 0.000000 13 C 2.120194 3.494127 0.000000 14 C 3.497801 2.210056 1.500763 0.000000 15 H 4.162208 2.611706 2.142854 1.110883 0.000000 16 H 4.108466 2.496354 2.134711 1.116447 1.766678 17 H 2.478011 4.371316 1.088528 2.191453 2.494326 18 O 5.714750 2.760763 4.798980 4.001828 4.007371 19 O 4.589682 4.223074 4.428518 4.371799 4.416653 20 C 5.544502 3.885292 5.167966 4.761734 4.874926 21 H 3.685684 4.099354 3.115527 3.275295 3.042363 22 H 5.484603 2.296265 3.949425 2.867960 2.391813 23 H 6.525717 4.778063 6.166738 5.729234 5.713493 24 H 5.406444 3.974032 5.268699 4.955939 5.298721 16 17 18 19 20 16 H 0.000000 17 H 2.533449 0.000000 18 O 4.823403 5.726631 0.000000 19 O 5.440565 5.258980 2.334214 0.000000 20 C 5.703283 6.115452 1.452393 1.459648 0.000000 21 H 4.382624 3.652970 3.331872 2.066225 3.263824 22 H 3.621711 4.625493 2.065869 3.305056 3.243902 23 H 6.676216 7.067374 2.076278 2.083763 1.097356 24 H 5.817946 6.291606 2.084221 2.079528 1.097358 21 22 23 24 21 H 0.000000 22 H 2.905440 0.000000 23 H 3.917654 3.823942 0.000000 24 H 3.883700 3.945534 1.865700 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720335 0.235814 1.496627 2 6 0 0.707643 -1.064425 0.765886 3 6 0 2.159858 1.121823 -0.393703 4 6 0 1.110832 1.442547 0.626838 5 1 0 -0.268537 0.416775 1.965527 6 1 0 1.442850 0.146950 2.339584 7 1 0 0.209541 1.825680 0.094455 8 1 0 1.451627 2.272439 1.276488 9 6 0 -1.097590 -1.090726 -0.446420 10 6 0 -0.992657 0.016211 -1.281274 11 1 0 2.666640 1.987161 -0.818728 12 1 0 0.302212 -1.911997 1.307070 13 6 0 2.449899 -0.121709 -0.788457 14 6 0 1.788758 -1.346665 -0.227508 15 1 0 1.401949 -1.970844 -1.061079 16 1 0 2.569647 -1.974698 0.264673 17 1 0 3.208014 -0.319635 -1.544088 18 8 0 -2.115172 -0.851033 0.499341 19 8 0 -1.823766 1.037969 -0.840549 20 6 0 -2.559714 0.518339 0.307902 21 1 0 -0.352096 0.294048 -2.085562 22 1 0 -0.940980 -2.138669 -0.610201 23 1 0 -3.627214 0.500483 0.054299 24 1 0 -2.276336 1.109560 1.187872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9187400 0.8669755 0.8065174 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.3370557507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000297 -0.000088 -0.000262 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0386 S= 0.6351 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.403342085488E-01 A.U. after 19 cycles NFock= 18 Conv=0.71D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0391 S= 0.6354 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0391, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036657 0.000246668 0.000008916 2 6 -0.000051271 0.000002601 -0.000012637 3 6 -0.000017783 -0.000125518 -0.000252606 4 6 0.000080148 -0.000211664 -0.000067217 5 1 0.000166475 0.000108943 -0.000075433 6 1 -0.000044542 0.000021384 0.000005299 7 1 0.000065628 -0.000121250 0.000067361 8 1 0.000022315 -0.000036628 -0.000025139 9 6 0.000063327 0.000126128 -0.000024416 10 6 -0.000055145 -0.000216790 -0.000057694 11 1 0.000010737 0.000013184 0.000052666 12 1 -0.000002528 -0.000007988 -0.000013349 13 6 -0.000094965 0.000250023 0.000332578 14 6 0.000070347 -0.000090535 0.000021419 15 1 -0.000010826 -0.000023797 -0.000019457 16 1 0.000000083 -0.000023050 -0.000013865 17 1 0.000018370 0.000004929 0.000003679 18 8 0.000047473 -0.000055027 0.000032574 19 8 -0.000031888 0.000036634 0.000001423 20 6 -0.000046073 0.000094419 0.000007892 21 1 0.000012616 0.000014808 -0.000038161 22 1 -0.000026719 0.000019942 -0.000008863 23 1 -0.000000507 0.000030370 -0.000008784 24 1 -0.000138615 -0.000057786 0.000083816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332578 RMS 0.000091511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314347 RMS 0.000043175 Search for a saddle point. Step number 61 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 57 58 59 60 61 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 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05907 0.00017 0.00051 0.00167 0.00264 Eigenvalues --- 0.00584 0.00677 0.00798 0.00976 0.01180 Eigenvalues --- 0.01327 0.01419 0.01599 0.01699 0.02019 Eigenvalues --- 0.02147 0.02523 0.02680 0.02941 0.02952 Eigenvalues --- 0.03093 0.03268 0.03300 0.03609 0.03781 Eigenvalues --- 0.03956 0.04210 0.04386 0.04572 0.04916 Eigenvalues --- 0.05013 0.05555 0.05972 0.06317 0.06963 Eigenvalues --- 0.07464 0.08053 0.09682 0.10140 0.10611 Eigenvalues --- 0.12649 0.14595 0.19521 0.20121 0.22316 Eigenvalues --- 0.23260 0.23531 0.24058 0.25024 0.25217 Eigenvalues --- 0.25576 0.26120 0.26197 0.26446 0.26524 Eigenvalues --- 0.27464 0.28411 0.28970 0.30372 0.31585 Eigenvalues --- 0.33226 0.33308 0.35228 0.39844 0.45734 Eigenvalues --- 0.58644 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82153 -0.16751 -0.13192 0.11874 -0.11211 D79 R14 A57 D6 D70 1 -0.11147 -0.10136 -0.09154 0.09128 0.08905 RFO step: Lambda0=3.652871363D-09 Lambda=-1.14073501D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01671665 RMS(Int)= 0.00033806 Iteration 2 RMS(Cart)= 0.00024624 RMS(Int)= 0.00013708 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81865 0.00000 0.00000 -0.00014 -0.00022 2.81843 R2 2.90627 -0.00027 0.00000 -0.00153 -0.00133 2.90494 R3 2.09622 -0.00010 0.00000 -0.00032 -0.00013 2.09609 R4 2.10473 -0.00004 0.00000 -0.00016 -0.00016 2.10457 R5 4.10956 0.00000 0.00000 -0.00077 -0.00084 4.10872 R6 2.04897 0.00001 0.00000 -0.00008 -0.00008 2.04888 R7 2.82531 -0.00002 0.00000 0.00044 0.00042 2.82574 R8 2.83133 -0.00009 0.00000 -0.00045 -0.00044 2.83089 R9 6.53214 0.00007 0.00000 0.02181 0.02184 6.55398 R10 2.05823 0.00002 0.00000 0.00014 0.00014 2.05836 R11 2.52568 -0.00031 0.00000 -0.00205 -0.00201 2.52368 R12 2.10647 -0.00008 0.00000 -0.00040 -0.00042 2.10605 R13 2.09317 -0.00003 0.00000 -0.00016 -0.00016 2.09301 R14 4.27427 0.00007 0.00000 0.06074 0.06086 4.33513 R15 5.30740 -0.00002 0.00000 -0.07891 -0.07917 5.22823 R16 2.62753 -0.00011 0.00000 -0.00068 -0.00069 2.62685 R17 2.66404 0.00006 0.00000 0.00047 0.00047 2.66451 R18 2.02610 -0.00002 0.00000 -0.00003 -0.00003 2.02607 R19 2.62459 0.00006 0.00000 0.00014 0.00007 2.62467 R20 2.01271 0.00003 0.00000 0.00029 0.00029 2.01299 R21 2.83603 0.00010 0.00000 0.00124 0.00127 2.83731 R22 2.05702 0.00001 0.00000 0.00016 0.00016 2.05718 R23 2.09926 0.00002 0.00000 0.00013 0.00013 2.09939 R24 2.10978 0.00001 0.00000 -0.00023 -0.00023 2.10955 R25 2.74463 0.00007 0.00000 0.00048 0.00051 2.74514 R26 2.75834 -0.00002 0.00000 -0.00003 0.00000 2.75834 R27 2.07370 0.00000 0.00000 0.00029 0.00029 2.07399 R28 2.07371 0.00005 0.00000 -0.00007 -0.00004 2.07367 A1 1.99225 0.00003 0.00000 -0.00100 -0.00102 1.99122 A2 1.91954 -0.00001 0.00000 -0.00039 -0.00094 1.91860 A3 1.88258 0.00000 0.00000 0.00108 0.00118 1.88377 A4 1.91497 0.00000 0.00000 0.00058 0.00106 1.91602 A5 1.90279 -0.00001 0.00000 0.00016 0.00006 1.90285 A6 1.84563 0.00000 0.00000 -0.00038 -0.00027 1.84536 A7 1.86577 0.00000 0.00000 -0.00338 -0.00359 1.86219 A8 2.02649 0.00003 0.00000 0.00047 0.00041 2.02690 A9 2.07593 -0.00005 0.00000 0.00012 0.00021 2.07615 A10 1.52918 -0.00002 0.00000 -0.00117 -0.00107 1.52811 A11 1.80039 0.00004 0.00000 0.00376 0.00380 1.80418 A12 2.04256 0.00000 0.00000 -0.00021 -0.00022 2.04234 A13 1.16453 0.00001 0.00000 0.00240 0.00227 1.16679 A14 2.00591 0.00000 0.00000 0.00038 0.00034 2.00624 A15 2.15590 0.00002 0.00000 -0.00127 -0.00125 2.15465 A16 2.18741 0.00000 0.00000 0.00709 0.00720 2.19461 A17 1.39437 0.00003 0.00000 -0.00645 -0.00644 1.38793 A18 2.12114 -0.00002 0.00000 0.00095 0.00096 2.12210 A19 1.97691 0.00003 0.00000 -0.00046 -0.00053 1.97638 A20 1.91188 -0.00003 0.00000 -0.00057 -0.00038 1.91150 A21 1.91166 -0.00001 0.00000 0.00014 0.00019 1.91185 A22 1.89059 0.00002 0.00000 0.00008 0.00002 1.89061 A23 1.92246 -0.00002 0.00000 -0.00012 -0.00006 1.92240 A24 1.84561 0.00000 0.00000 0.00104 0.00086 1.84647 A25 2.34056 0.00007 0.00000 -0.02502 -0.02545 2.31511 A26 2.02871 0.00006 0.00000 0.02189 0.02168 2.05039 A27 1.83635 0.00002 0.00000 0.00297 0.00278 1.83913 A28 1.79584 -0.00002 0.00000 0.00297 0.00292 1.79875 A29 1.54652 0.00000 0.00000 -0.00376 -0.00361 1.54291 A30 1.89856 0.00000 0.00000 -0.00013 -0.00005 1.89851 A31 2.31228 0.00000 0.00000 -0.00067 -0.00072 2.31156 A32 1.95422 0.00001 0.00000 -0.00008 -0.00007 1.95415 A33 1.74091 -0.00004 0.00000 -0.00276 -0.00295 1.73796 A34 1.80181 -0.00002 0.00000 -0.01689 -0.01692 1.78490 A35 1.11738 0.00004 0.00000 0.01574 0.01589 1.13327 A36 1.92835 0.00003 0.00000 0.00061 0.00060 1.92895 A37 2.35530 0.00000 0.00000 -0.00011 -0.00024 2.35505 A38 1.99063 -0.00003 0.00000 -0.00048 -0.00034 1.99029 A39 2.15727 0.00004 0.00000 0.00072 0.00072 2.15799 A40 2.12392 -0.00002 0.00000 0.00030 0.00030 2.12422 A41 2.00190 -0.00001 0.00000 -0.00102 -0.00102 2.00088 A42 1.99635 -0.00007 0.00000 -0.00014 -0.00021 1.99614 A43 1.93142 0.00000 0.00000 -0.00075 -0.00073 1.93069 A44 1.89552 0.00002 0.00000 0.00049 0.00050 1.89603 A45 1.90873 0.00004 0.00000 -0.00017 -0.00016 1.90857 A46 1.89209 0.00004 0.00000 0.00064 0.00068 1.89277 A47 1.83203 -0.00002 0.00000 -0.00002 -0.00003 1.83200 A48 1.86796 0.00001 0.00000 0.00034 0.00020 1.86816 A49 1.86449 0.00001 0.00000 -0.00019 -0.00024 1.86425 A50 1.85984 -0.00004 0.00000 0.00001 0.00006 1.85990 A51 1.88901 0.00002 0.00000 0.00025 0.00025 1.88926 A52 1.89994 -0.00001 0.00000 0.00014 0.00012 1.90006 A53 1.89066 -0.00001 0.00000 -0.00085 -0.00080 1.88986 A54 1.88487 0.00004 0.00000 0.00194 0.00174 1.88660 A55 2.03230 0.00000 0.00000 -0.00139 -0.00128 2.03103 A56 0.95973 -0.00010 0.00000 0.00880 0.00870 0.96843 A57 1.91762 -0.00004 0.00000 -0.01710 -0.01747 1.90015 A58 1.62457 -0.00001 0.00000 0.00657 0.00667 1.63124 D1 -1.32323 -0.00001 0.00000 -0.00264 -0.00267 -1.32590 D2 -2.99468 0.00000 0.00000 0.00033 0.00031 -2.99437 D3 0.70296 0.00002 0.00000 -0.00029 -0.00037 0.70259 D4 0.83769 0.00000 0.00000 -0.00292 -0.00276 0.83492 D5 -0.83376 0.00001 0.00000 0.00006 0.00021 -0.83355 D6 2.86388 0.00003 0.00000 -0.00057 -0.00046 2.86342 D7 2.84257 -0.00001 0.00000 -0.00298 -0.00293 2.83965 D8 1.17113 0.00000 0.00000 0.00000 0.00005 1.17118 D9 -1.41442 0.00002 0.00000 -0.00063 -0.00063 -1.41504 D10 -0.63282 0.00001 0.00000 -0.00858 -0.00852 -0.64134 D11 1.47987 0.00003 0.00000 -0.00919 -0.00913 1.47074 D12 -2.78643 0.00001 0.00000 -0.00819 -0.00821 -2.79464 D13 -2.79620 0.00000 0.00000 -0.00778 -0.00736 -2.80356 D14 -0.68351 0.00003 0.00000 -0.00839 -0.00796 -0.69147 D15 1.33337 0.00001 0.00000 -0.00739 -0.00704 1.32633 D16 1.47334 0.00001 0.00000 -0.00774 -0.00764 1.46569 D17 -2.69716 0.00004 0.00000 -0.00835 -0.00825 -2.70541 D18 -0.68028 0.00002 0.00000 -0.00735 -0.00733 -0.68761 D19 -1.35149 -0.00001 0.00000 -0.03345 -0.03321 -1.38470 D20 0.85375 0.00001 0.00000 -0.03459 -0.03444 0.81931 D21 2.90345 0.00000 0.00000 -0.03432 -0.03399 2.86946 D22 1.02816 -0.00003 0.00000 0.03176 0.03187 1.06003 D23 -0.95908 -0.00002 0.00000 0.02961 0.02972 -0.92936 D24 -2.91787 -0.00003 0.00000 0.03039 0.03045 -2.88741 D25 3.06315 0.00000 0.00000 0.03152 0.03158 3.09473 D26 1.07591 0.00000 0.00000 0.02938 0.02943 1.10534 D27 -0.88288 0.00000 0.00000 0.03016 0.03017 -0.85271 D28 -1.17420 0.00000 0.00000 0.03130 0.03138 -1.14282 D29 3.12174 0.00001 0.00000 0.02915 0.02923 -3.13221 D30 1.16295 0.00000 0.00000 0.02993 0.02997 1.19292 D31 -0.40706 -0.00001 0.00000 0.00968 0.00972 -0.39734 D32 -2.57219 -0.00001 0.00000 0.01061 0.01068 -2.56151 D33 1.70874 0.00000 0.00000 0.01077 0.01083 1.71957 D34 1.65348 -0.00001 0.00000 0.00826 0.00813 1.66161 D35 -0.51165 0.00000 0.00000 0.00919 0.00909 -0.50256 D36 -2.51390 0.00001 0.00000 0.00935 0.00924 -2.50467 D37 -2.98758 0.00000 0.00000 0.00883 0.00885 -2.97873 D38 1.13048 0.00000 0.00000 0.00977 0.00980 1.14028 D39 -0.87178 0.00001 0.00000 0.00993 0.00995 -0.86183 D40 1.35438 0.00000 0.00000 0.00167 0.00156 1.35594 D41 -0.77027 0.00000 0.00000 0.00264 0.00238 -0.76790 D42 -2.78114 0.00000 0.00000 0.00142 0.00138 -2.77976 D43 -2.84106 0.00001 0.00000 0.01026 0.01025 -2.83081 D44 1.31747 0.00001 0.00000 0.01124 0.01106 1.32854 D45 -0.69340 0.00001 0.00000 0.01002 0.01007 -0.68333 D46 0.32366 -0.00004 0.00000 0.00771 0.00775 0.33141 D47 -1.80099 -0.00004 0.00000 0.00869 0.00857 -1.79243 D48 2.47132 -0.00004 0.00000 0.00747 0.00757 2.47889 D49 -1.32021 0.00003 0.00000 0.02749 0.02734 -1.29287 D50 0.66779 0.00004 0.00000 0.02228 0.02220 0.68999 D51 2.59742 0.00002 0.00000 0.03013 0.02997 2.62740 D52 3.13174 0.00003 0.00000 0.02735 0.02732 -3.12413 D53 -1.16345 0.00003 0.00000 0.02214 0.02218 -1.14127 D54 0.76619 0.00002 0.00000 0.02999 0.02996 0.79614 D55 1.00850 0.00002 0.00000 0.02921 0.02917 1.03767 D56 2.99650 0.00003 0.00000 0.02401 0.02403 3.02053 D57 -1.35705 0.00002 0.00000 0.03185 0.03180 -1.32525 D58 -0.03303 0.00004 0.00000 0.00251 0.00244 -0.03059 D59 3.12482 0.00004 0.00000 0.00224 0.00215 3.12698 D60 -0.96080 0.00001 0.00000 0.00443 0.00457 -0.95623 D61 2.19706 0.00001 0.00000 0.00416 0.00428 2.20134 D62 3.13316 -0.00001 0.00000 -0.00020 -0.00021 3.13295 D63 0.00783 -0.00001 0.00000 -0.00047 -0.00049 0.00734 D64 0.35408 0.00001 0.00000 0.01974 0.02003 0.37411 D65 2.51821 0.00005 0.00000 0.01886 0.01914 2.53735 D66 -1.70447 0.00003 0.00000 0.01930 0.01952 -1.68494 D67 -0.51201 0.00000 0.00000 0.03069 0.03051 -0.48150 D68 0.87433 -0.00003 0.00000 0.05708 0.05675 0.93108 D69 -0.05411 -0.00001 0.00000 -0.01834 -0.01864 -0.07276 D70 -2.01245 0.00001 0.00000 0.00973 0.00959 -2.00286 D71 0.07266 -0.00001 0.00000 -0.02683 -0.02683 0.04583 D72 -1.81562 0.00002 0.00000 -0.00703 -0.00694 -1.82257 D73 1.16937 0.00001 0.00000 -0.00684 -0.00681 1.16256 D74 1.98691 -0.00003 0.00000 -0.02216 -0.02227 1.96464 D75 0.09862 0.00001 0.00000 -0.00236 -0.00238 0.09624 D76 3.08361 0.00000 0.00000 -0.00217 -0.00225 3.08136 D77 -1.71479 -0.00003 0.00000 -0.02407 -0.02407 -1.73886 D78 2.68011 0.00000 0.00000 -0.00427 -0.00418 2.67593 D79 -0.61808 -0.00001 0.00000 -0.00408 -0.00405 -0.62213 D80 1.84325 0.00001 0.00000 0.01267 0.01249 1.85574 D81 -0.09818 -0.00001 0.00000 0.00803 0.00806 -0.09012 D82 -2.80360 0.00000 0.00000 0.00972 0.00970 -2.79390 D83 -1.90472 0.00003 0.00000 0.00629 0.00646 -1.89827 D84 -0.05686 -0.00001 0.00000 -0.00429 -0.00428 -0.06114 D85 -3.07728 0.00000 0.00000 -0.00444 -0.00437 -3.08165 D86 0.05938 0.00001 0.00000 -0.01116 -0.01117 0.04821 D87 2.23657 -0.00001 0.00000 -0.01239 -0.01242 2.22415 D88 -2.05832 0.00001 0.00000 -0.01217 -0.01218 -2.07049 D89 -3.09745 0.00001 0.00000 -0.01090 -0.01089 -3.10834 D90 -0.92026 -0.00001 0.00000 -0.01213 -0.01214 -0.93239 D91 1.06804 0.00001 0.00000 -0.01190 -0.01190 1.05615 D92 0.06260 0.00000 0.00000 -0.01041 -0.01044 0.05216 D93 2.09271 -0.00003 0.00000 -0.01127 -0.01121 2.08150 D94 -1.96620 -0.00002 0.00000 -0.01275 -0.01256 -1.97876 D95 -0.00474 0.00000 0.00000 0.00900 0.00901 0.00426 D96 -2.03376 0.00000 0.00000 0.00912 0.00908 -2.02468 D97 2.03412 -0.00001 0.00000 0.01013 0.01005 2.04416 D98 0.63655 0.00004 0.00000 -0.02624 -0.02610 0.61045 D99 1.57443 -0.00007 0.00000 -0.01065 -0.01092 1.56351 D100 -1.37613 0.00007 0.00000 -0.02736 -0.02717 -1.40330 D101 -0.43825 -0.00003 0.00000 -0.01176 -0.01198 -0.45023 D102 2.77674 0.00006 0.00000 -0.02681 -0.02659 2.75015 D103 -2.56857 -0.00004 0.00000 -0.01121 -0.01141 -2.57997 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.088086 0.001800 NO RMS Displacement 0.016742 0.001200 NO Predicted change in Energy=-5.965962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780947 -0.505514 1.404522 2 6 0 0.987247 -1.140218 0.070728 3 6 0 1.777941 1.598541 0.402864 4 6 0 0.790460 1.031421 1.376200 5 1 0 -0.167247 -0.866825 1.852537 6 1 0 1.589930 -0.861147 2.082301 7 1 0 -0.223673 1.405156 1.104343 8 1 0 0.991974 1.419460 2.393815 9 6 0 -0.887923 -0.942502 -1.011844 10 6 0 -1.111942 0.425578 -1.114129 11 1 0 2.032218 2.645409 0.563655 12 1 0 0.846158 -2.214290 0.026025 13 6 0 2.300775 0.898879 -0.607386 14 6 0 1.991251 -0.547451 -0.865527 15 1 0 1.663911 -0.671398 -1.919898 16 1 0 2.939692 -1.131038 -0.787628 17 1 0 3.006700 1.343775 -1.306539 18 8 0 -1.830891 -1.491270 -0.118673 19 8 0 -2.097390 0.825703 -0.220893 20 6 0 -2.586978 -0.382065 0.436512 21 1 0 -0.631738 1.230873 -1.619716 22 1 0 -0.526523 -1.670750 -1.710806 23 1 0 -3.642421 -0.516761 0.167400 24 1 0 -2.363630 -0.301354 1.507843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491448 0.000000 3 C 2.534633 2.869897 0.000000 4 C 1.537226 2.541456 1.498041 0.000000 5 H 1.109205 2.140664 3.458806 2.178862 0.000000 6 H 1.113693 2.118380 2.984279 2.172452 1.772143 7 H 2.179456 3.002268 2.129772 1.114472 2.392671 8 H 2.174571 3.456690 2.147953 1.107575 2.619899 9 C 2.968992 2.174239 3.945267 3.523648 2.954620 10 C 3.285356 2.874403 3.468218 3.191851 3.371033 11 H 3.493001 3.958019 1.089240 2.192521 4.339891 12 H 2.196456 1.084221 3.943084 3.515781 2.485718 13 C 2.886169 2.518553 1.335473 2.496644 3.906413 14 C 2.572881 1.495316 2.501919 2.993339 3.485539 15 H 3.443676 2.154125 3.249746 3.811400 4.197927 16 H 3.139583 2.132815 3.196488 3.738660 4.085749 17 H 3.965312 3.485007 2.120569 3.493762 4.994042 18 O 3.180179 2.846228 4.779394 3.933205 2.653924 19 O 3.563557 3.669451 4.000568 3.306463 3.299881 20 C 3.506452 3.672013 4.793376 3.779952 2.845210 21 H 3.762543 3.331783 3.167422 3.322339 4.083213 22 H 3.573867 2.397254 4.523983 4.308803 3.670530 23 H 4.593123 4.672459 5.823253 4.848556 3.878024 24 H 3.152891 3.741306 4.688623 3.426645 2.294051 6 7 8 9 10 6 H 0.000000 7 H 3.062953 0.000000 8 H 2.378184 1.772213 0.000000 9 C 3.964859 3.229702 4.550977 0.000000 10 C 4.378690 2.582676 4.209505 1.390068 0.000000 11 H 3.846796 2.630516 2.436092 4.886975 4.198613 12 H 2.571471 3.925264 4.339565 2.387814 3.478937 13 C 3.292022 3.091791 3.315294 3.704331 3.482447 14 C 2.991514 3.549500 3.935810 2.909831 3.261654 15 H 4.007377 4.125661 4.840589 2.722116 3.091597 16 H 3.182953 4.474227 4.518874 3.838809 4.352630 17 H 4.284058 4.031306 4.213961 4.525704 4.224135 18 O 4.116231 3.531034 4.770064 1.409997 2.276428 19 O 4.663313 2.367030 4.090649 2.283630 1.388913 20 C 4.514942 3.037329 4.459307 2.301872 2.287467 21 H 4.797633 2.759962 4.333640 2.271277 1.065230 22 H 4.418426 4.180668 5.357532 1.072149 2.256840 23 H 5.582377 4.032303 5.493950 3.026406 2.988920 24 H 4.034105 2.766659 3.873786 2.989583 2.994977 11 12 13 14 15 11 H 0.000000 12 H 5.031149 0.000000 13 C 2.119865 3.494130 0.000000 14 C 3.498370 2.210081 1.501437 0.000000 15 H 4.159915 2.614546 2.143374 1.110950 0.000000 16 H 4.112302 2.493663 2.135712 1.116326 1.766613 17 H 2.478203 4.370755 1.088612 2.191430 2.498042 18 O 5.700991 2.776741 4.798158 4.007163 4.016247 19 O 4.580448 4.238750 4.415721 4.360973 4.390366 20 C 5.524376 3.913051 5.159523 4.762650 4.868926 21 H 3.723531 4.094116 3.120042 3.257500 2.996455 22 H 5.509044 2.279534 3.976701 2.883658 2.416697 23 H 6.508292 4.800930 6.158402 5.727664 5.704198 24 H 5.375721 4.019682 5.260364 4.965726 5.301643 16 17 18 19 20 16 H 0.000000 17 H 2.529517 0.000000 18 O 4.830707 5.731562 0.000000 19 O 5.433435 5.243926 2.334488 0.000000 20 C 5.709953 6.107862 1.452665 1.459651 0.000000 21 H 4.361892 3.653636 3.331841 2.066157 3.263833 22 H 3.627423 4.662024 2.066029 3.304504 3.243017 23 H 6.679343 7.060092 2.076811 2.083291 1.097508 24 H 5.838046 6.282327 2.084530 2.080785 1.097337 21 22 23 24 21 H 0.000000 22 H 2.904959 0.000000 23 H 3.913084 3.816827 0.000000 24 H 3.889575 3.950938 1.865073 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726158 0.224460 1.500553 2 6 0 0.716985 -1.070995 0.761548 3 6 0 2.150953 1.132887 -0.388649 4 6 0 1.100221 1.438187 0.634523 5 1 0 -0.260342 0.394074 1.978449 6 1 0 1.455914 0.136754 2.337257 7 1 0 0.193430 1.811427 0.104929 8 1 0 1.432534 2.269894 1.286101 9 6 0 -1.102495 -1.098398 -0.428434 10 6 0 -0.998456 -0.009305 -1.285955 11 1 0 2.654018 2.004734 -0.804882 12 1 0 0.322321 -1.925229 1.300121 13 6 0 2.447531 -0.105014 -0.792544 14 6 0 1.791472 -1.338803 -0.243303 15 1 0 1.398377 -1.951418 -1.082582 16 1 0 2.576087 -1.973410 0.234020 17 1 0 3.207928 -0.293488 -1.548421 18 8 0 -2.109162 -0.832803 0.522444 19 8 0 -1.820328 1.026108 -0.859894 20 6 0 -2.554349 0.532124 0.301042 21 1 0 -0.362781 0.248609 -2.100886 22 1 0 -0.955782 -2.150450 -0.573912 23 1 0 -3.622200 0.508632 0.048720 24 1 0 -2.271709 1.142571 1.168001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9140477 0.8671661 0.8087524 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.3537410953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000680 -0.000767 -0.000816 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0391 S= 0.6354 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.403322777524E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0389 S= 0.6353 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0389, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036274 -0.000115841 0.000021799 2 6 0.000084161 0.000024007 -0.000035451 3 6 -0.000279543 0.000496412 0.000703626 4 6 -0.000118478 0.000075034 0.000146066 5 1 0.000039077 0.000121445 -0.000024214 6 1 0.000004829 -0.000043282 -0.000020906 7 1 -0.000046741 0.000009434 -0.000012394 8 1 -0.000020599 -0.000003920 0.000032956 9 6 -0.000044148 -0.000240343 -0.000022759 10 6 -0.000024911 0.000321953 -0.000033958 11 1 -0.000039307 0.000016331 -0.000004469 12 1 0.000108667 -0.000026936 0.000046224 13 6 0.000488142 -0.000743281 -0.000940480 14 6 -0.000085016 0.000114546 0.000118993 15 1 0.000010677 0.000029828 0.000006026 16 1 -0.000021297 0.000027537 0.000021505 17 1 -0.000002229 0.000009930 -0.000031444 18 8 -0.000018057 0.000074601 -0.000030228 19 8 0.000037774 -0.000101567 0.000064248 20 6 -0.000016509 -0.000008518 0.000010033 21 1 -0.000006402 -0.000001317 0.000055605 22 1 -0.000005904 -0.000030661 -0.000028841 23 1 0.000012711 -0.000015357 0.000000048 24 1 -0.000020621 0.000009963 -0.000041986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940480 RMS 0.000198411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001043304 RMS 0.000087006 Search for a saddle point. Step number 62 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 58 59 60 61 62 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 0 0 0 0 0 0 0 0 0 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 --- -0.05904 0.00031 0.00047 0.00171 0.00252 Eigenvalues --- 0.00581 0.00677 0.00798 0.00975 0.01180 Eigenvalues --- 0.01327 0.01420 0.01599 0.01700 0.02020 Eigenvalues --- 0.02135 0.02521 0.02678 0.02940 0.02952 Eigenvalues --- 0.03091 0.03268 0.03302 0.03609 0.03780 Eigenvalues --- 0.03952 0.04211 0.04384 0.04573 0.04914 Eigenvalues --- 0.05009 0.05551 0.05972 0.06316 0.06963 Eigenvalues --- 0.07458 0.08052 0.09674 0.10141 0.10608 Eigenvalues --- 0.12639 0.14588 0.19506 0.20097 0.22320 Eigenvalues --- 0.23258 0.23524 0.24062 0.25019 0.25215 Eigenvalues --- 0.25575 0.26119 0.26196 0.26444 0.26523 Eigenvalues --- 0.27463 0.28401 0.28974 0.30362 0.31579 Eigenvalues --- 0.33193 0.33302 0.35195 0.39826 0.45711 Eigenvalues --- 0.58632 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82161 -0.16839 -0.13178 0.11871 -0.11194 D79 R14 A57 D6 D70 1 -0.11129 -0.10159 -0.09143 0.09128 0.08887 RFO step: Lambda0=3.269874465D-08 Lambda=-1.00073240D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00898204 RMS(Int)= 0.00009778 Iteration 2 RMS(Cart)= 0.00007797 RMS(Int)= 0.00004344 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81843 0.00006 0.00000 0.00018 0.00016 2.81858 R2 2.90494 0.00008 0.00000 0.00065 0.00070 2.90564 R3 2.09609 -0.00004 0.00000 -0.00021 -0.00014 2.09595 R4 2.10457 0.00000 0.00000 0.00004 0.00004 2.10461 R5 4.10872 0.00009 0.00000 0.00049 0.00047 4.10919 R6 2.04888 0.00001 0.00000 0.00011 0.00011 2.04899 R7 2.82574 -0.00002 0.00000 -0.00024 -0.00025 2.82549 R8 2.83089 0.00014 0.00000 0.00035 0.00035 2.83124 R9 6.55398 -0.00002 0.00000 -0.00895 -0.00894 6.54504 R10 2.05836 0.00001 0.00000 -0.00013 -0.00013 2.05824 R11 2.52368 0.00104 0.00000 0.00156 0.00157 2.52525 R12 2.10605 0.00003 0.00000 0.00043 0.00040 2.10645 R13 2.09301 0.00003 0.00000 0.00005 0.00005 2.09307 R14 4.33513 0.00003 0.00000 -0.02458 -0.02452 4.31061 R15 5.22823 -0.00003 0.00000 0.05376 0.05367 5.28190 R16 2.62685 0.00022 0.00000 0.00071 0.00071 2.62756 R17 2.66451 -0.00004 0.00000 -0.00030 -0.00031 2.66420 R18 2.02607 0.00004 0.00000 0.00006 0.00006 2.02612 R19 2.62467 0.00000 0.00000 -0.00010 -0.00011 2.62456 R20 2.01299 -0.00003 0.00000 -0.00018 -0.00018 2.01282 R21 2.83731 -0.00022 0.00000 -0.00101 -0.00101 2.83630 R22 2.05718 0.00002 0.00000 -0.00013 -0.00013 2.05705 R23 2.09939 -0.00001 0.00000 -0.00001 -0.00001 2.09938 R24 2.10955 -0.00003 0.00000 0.00011 0.00011 2.10966 R25 2.74514 -0.00003 0.00000 -0.00031 -0.00031 2.74483 R26 2.75834 -0.00001 0.00000 -0.00017 -0.00015 2.75819 R27 2.07399 -0.00001 0.00000 -0.00009 -0.00009 2.07390 R28 2.07367 -0.00004 0.00000 -0.00015 -0.00014 2.07353 A1 1.99122 0.00007 0.00000 0.00076 0.00075 1.99198 A2 1.91860 0.00001 0.00000 0.00092 0.00074 1.91934 A3 1.88377 -0.00005 0.00000 -0.00077 -0.00074 1.88303 A4 1.91602 -0.00006 0.00000 -0.00149 -0.00134 1.91468 A5 1.90285 0.00001 0.00000 0.00038 0.00034 1.90319 A6 1.84536 0.00002 0.00000 0.00019 0.00022 1.84558 A7 1.86219 -0.00005 0.00000 0.00146 0.00140 1.86358 A8 2.02690 -0.00003 0.00000 -0.00041 -0.00042 2.02647 A9 2.07615 0.00009 0.00000 0.00015 0.00018 2.07633 A10 1.52811 0.00005 0.00000 0.00171 0.00174 1.52985 A11 1.80418 -0.00001 0.00000 -0.00203 -0.00201 1.80217 A12 2.04234 -0.00006 0.00000 -0.00034 -0.00034 2.04200 A13 1.16679 -0.00001 0.00000 -0.00185 -0.00189 1.16490 A14 2.00624 -0.00001 0.00000 -0.00033 -0.00034 2.00591 A15 2.15465 -0.00004 0.00000 0.00073 0.00074 2.15539 A16 2.19461 -0.00002 0.00000 -0.00306 -0.00303 2.19158 A17 1.38793 -0.00002 0.00000 0.00342 0.00342 1.39135 A18 2.12210 0.00005 0.00000 -0.00043 -0.00043 2.12168 A19 1.97638 -0.00005 0.00000 0.00027 0.00025 1.97663 A20 1.91150 0.00002 0.00000 -0.00028 -0.00022 1.91128 A21 1.91185 0.00001 0.00000 -0.00006 -0.00005 1.91181 A22 1.89061 0.00000 0.00000 0.00006 0.00004 1.89064 A23 1.92240 0.00003 0.00000 0.00018 0.00020 1.92259 A24 1.84647 -0.00001 0.00000 -0.00020 -0.00026 1.84621 A25 2.31511 0.00004 0.00000 0.01662 0.01649 2.33159 A26 2.05039 -0.00001 0.00000 -0.01065 -0.01073 2.03967 A27 1.83913 -0.00004 0.00000 -0.00180 -0.00186 1.83727 A28 1.79875 0.00004 0.00000 -0.00078 -0.00079 1.79796 A29 1.54291 0.00001 0.00000 0.00183 0.00188 1.54479 A30 1.89851 -0.00004 0.00000 -0.00012 -0.00010 1.89841 A31 2.31156 0.00004 0.00000 0.00048 0.00047 2.31203 A32 1.95415 0.00000 0.00000 -0.00002 -0.00002 1.95414 A33 1.73796 0.00003 0.00000 0.00169 0.00164 1.73960 A34 1.78490 0.00001 0.00000 0.00949 0.00948 1.79437 A35 1.13327 -0.00003 0.00000 -0.00929 -0.00925 1.12402 A36 1.92895 -0.00005 0.00000 -0.00037 -0.00037 1.92858 A37 2.35505 0.00002 0.00000 0.00032 0.00027 2.35533 A38 1.99029 0.00003 0.00000 -0.00002 0.00003 1.99032 A39 2.15799 -0.00019 0.00000 -0.00062 -0.00062 2.15738 A40 2.12422 0.00010 0.00000 -0.00019 -0.00019 2.12402 A41 2.00088 0.00009 0.00000 0.00081 0.00081 2.00169 A42 1.99614 0.00014 0.00000 0.00053 0.00051 1.99665 A43 1.93069 -0.00002 0.00000 0.00030 0.00030 1.93099 A44 1.89603 -0.00004 0.00000 -0.00037 -0.00037 1.89566 A45 1.90857 -0.00006 0.00000 -0.00013 -0.00013 1.90844 A46 1.89277 -0.00006 0.00000 -0.00039 -0.00039 1.89239 A47 1.83200 0.00003 0.00000 0.00002 0.00002 1.83201 A48 1.86816 0.00005 0.00000 0.00013 0.00010 1.86826 A49 1.86425 0.00003 0.00000 0.00024 0.00023 1.86448 A50 1.85990 0.00001 0.00000 -0.00006 -0.00004 1.85986 A51 1.88926 -0.00002 0.00000 -0.00026 -0.00026 1.88900 A52 1.90006 0.00002 0.00000 0.00030 0.00029 1.90035 A53 1.88986 0.00002 0.00000 0.00044 0.00045 1.89030 A54 1.88660 -0.00003 0.00000 -0.00077 -0.00083 1.88578 A55 2.03103 0.00000 0.00000 0.00033 0.00037 2.03139 A56 0.96843 0.00000 0.00000 -0.00735 -0.00736 0.96107 A57 1.90015 -0.00001 0.00000 0.00601 0.00586 1.90602 A58 1.63124 0.00001 0.00000 -0.00591 -0.00587 1.62537 D1 -1.32590 0.00001 0.00000 0.00006 0.00005 -1.32586 D2 -2.99437 -0.00001 0.00000 -0.00255 -0.00257 -2.99694 D3 0.70259 0.00001 0.00000 -0.00135 -0.00138 0.70121 D4 0.83492 -0.00002 0.00000 -0.00063 -0.00059 0.83433 D5 -0.83355 -0.00004 0.00000 -0.00325 -0.00320 -0.83675 D6 2.86342 -0.00002 0.00000 -0.00205 -0.00202 2.86140 D7 2.83965 -0.00001 0.00000 -0.00035 -0.00034 2.83930 D8 1.17118 -0.00004 0.00000 -0.00297 -0.00295 1.16822 D9 -1.41504 -0.00001 0.00000 -0.00177 -0.00177 -1.41681 D10 -0.64134 0.00001 0.00000 0.00477 0.00479 -0.63655 D11 1.47074 0.00000 0.00000 0.00483 0.00485 1.47559 D12 -2.79464 0.00000 0.00000 0.00440 0.00439 -2.79025 D13 -2.80356 0.00001 0.00000 0.00417 0.00431 -2.79925 D14 -0.69147 -0.00001 0.00000 0.00423 0.00437 -0.68711 D15 1.32633 -0.00001 0.00000 0.00380 0.00391 1.33024 D16 1.46569 0.00001 0.00000 0.00456 0.00459 1.47028 D17 -2.70541 -0.00001 0.00000 0.00462 0.00465 -2.70076 D18 -0.68761 -0.00001 0.00000 0.00419 0.00419 -0.68341 D19 -1.38470 -0.00003 0.00000 0.01897 0.01905 -1.36565 D20 0.81931 0.00002 0.00000 0.01953 0.01959 0.83890 D21 2.86946 0.00001 0.00000 0.01932 0.01943 2.88889 D22 1.06003 -0.00002 0.00000 -0.01671 -0.01668 1.04335 D23 -0.92936 0.00003 0.00000 -0.01558 -0.01555 -0.94491 D24 -2.88741 0.00002 0.00000 -0.01595 -0.01593 -2.90334 D25 3.09473 -0.00003 0.00000 -0.01645 -0.01643 3.07830 D26 1.10534 0.00001 0.00000 -0.01532 -0.01530 1.09004 D27 -0.85271 0.00000 0.00000 -0.01569 -0.01568 -0.86839 D28 -1.14282 -0.00009 0.00000 -0.01652 -0.01650 -1.15933 D29 -3.13221 -0.00004 0.00000 -0.01540 -0.01538 3.13559 D30 1.19292 -0.00005 0.00000 -0.01577 -0.01576 1.17716 D31 -0.39734 0.00002 0.00000 -0.00301 -0.00300 -0.40033 D32 -2.56151 0.00001 0.00000 -0.00347 -0.00345 -2.56496 D33 1.71957 0.00001 0.00000 -0.00344 -0.00342 1.71615 D34 1.66161 -0.00001 0.00000 -0.00260 -0.00263 1.65898 D35 -0.50256 -0.00002 0.00000 -0.00305 -0.00309 -0.50564 D36 -2.50467 -0.00002 0.00000 -0.00302 -0.00306 -2.50772 D37 -2.97873 0.00003 0.00000 -0.00178 -0.00178 -2.98052 D38 1.14028 0.00002 0.00000 -0.00224 -0.00223 1.13805 D39 -0.86183 0.00002 0.00000 -0.00221 -0.00220 -0.86403 D40 1.35594 0.00000 0.00000 -0.00120 -0.00123 1.35471 D41 -0.76790 0.00001 0.00000 -0.00106 -0.00114 -0.76903 D42 -2.77976 0.00000 0.00000 -0.00095 -0.00096 -2.78072 D43 -2.83081 -0.00002 0.00000 -0.00510 -0.00511 -2.83592 D44 1.32854 -0.00001 0.00000 -0.00496 -0.00502 1.32352 D45 -0.68333 -0.00002 0.00000 -0.00486 -0.00484 -0.68817 D46 0.33141 0.00000 0.00000 -0.00375 -0.00374 0.32767 D47 -1.79243 0.00001 0.00000 -0.00361 -0.00365 -1.79608 D48 2.47889 0.00000 0.00000 -0.00350 -0.00347 2.47542 D49 -1.29287 -0.00001 0.00000 -0.01491 -0.01496 -1.30783 D50 0.68999 -0.00005 0.00000 -0.01213 -0.01216 0.67783 D51 2.62740 -0.00002 0.00000 -0.01661 -0.01666 2.61074 D52 -3.12413 0.00001 0.00000 -0.01410 -0.01411 -3.13823 D53 -1.14127 -0.00003 0.00000 -0.01132 -0.01131 -1.15257 D54 0.79614 0.00000 0.00000 -0.01580 -0.01581 0.78033 D55 1.03767 -0.00004 0.00000 -0.01537 -0.01539 1.02228 D56 3.02053 -0.00007 0.00000 -0.01259 -0.01259 3.00794 D57 -1.32525 -0.00005 0.00000 -0.01707 -0.01709 -1.34234 D58 -0.03059 -0.00002 0.00000 -0.00097 -0.00099 -0.03158 D59 3.12698 -0.00002 0.00000 -0.00118 -0.00120 3.12577 D60 -0.95623 -0.00002 0.00000 -0.00114 -0.00110 -0.95733 D61 2.20134 -0.00002 0.00000 -0.00135 -0.00132 2.20002 D62 3.13295 0.00000 0.00000 0.00047 0.00046 3.13342 D63 0.00734 0.00000 0.00000 0.00026 0.00025 0.00759 D64 0.37411 0.00002 0.00000 -0.01028 -0.01019 0.36392 D65 2.53735 -0.00002 0.00000 -0.01009 -0.01000 2.52735 D66 -1.68494 0.00001 0.00000 -0.00995 -0.00988 -1.69483 D67 -0.48150 -0.00004 0.00000 -0.01711 -0.01718 -0.49868 D68 0.93108 -0.00001 0.00000 -0.03263 -0.03272 0.89836 D69 -0.07276 -0.00002 0.00000 0.00955 0.00943 -0.06332 D70 -2.00286 0.00000 0.00000 -0.00347 -0.00353 -2.00639 D71 0.04583 -0.00001 0.00000 0.01406 0.01406 0.05989 D72 -1.82257 -0.00003 0.00000 0.00292 0.00295 -1.81962 D73 1.16256 -0.00002 0.00000 0.00228 0.00229 1.16485 D74 1.96464 0.00000 0.00000 0.01230 0.01227 1.97691 D75 0.09624 -0.00001 0.00000 0.00116 0.00115 0.09739 D76 3.08136 -0.00001 0.00000 0.00052 0.00050 3.08186 D77 -1.73886 0.00000 0.00000 0.01299 0.01299 -1.72587 D78 2.67593 -0.00002 0.00000 0.00185 0.00187 2.67780 D79 -0.62213 -0.00001 0.00000 0.00121 0.00122 -0.62092 D80 1.85574 -0.00002 0.00000 -0.00486 -0.00491 1.85083 D81 -0.09012 0.00001 0.00000 -0.00243 -0.00243 -0.09254 D82 -2.79390 0.00000 0.00000 -0.00316 -0.00317 -2.79707 D83 -1.89827 -0.00003 0.00000 -0.00542 -0.00538 -1.90364 D84 -0.06114 0.00000 0.00000 0.00059 0.00059 -0.06055 D85 -3.08165 0.00000 0.00000 0.00104 0.00106 -3.08058 D86 0.04821 0.00000 0.00000 0.00436 0.00436 0.05257 D87 2.22415 0.00003 0.00000 0.00503 0.00503 2.22919 D88 -2.07049 0.00000 0.00000 0.00478 0.00477 -2.06572 D89 -3.10834 -0.00001 0.00000 0.00455 0.00455 -3.10379 D90 -0.93239 0.00002 0.00000 0.00523 0.00522 -0.92717 D91 1.05615 -0.00001 0.00000 0.00497 0.00497 1.06111 D92 0.05216 -0.00001 0.00000 0.00274 0.00273 0.05489 D93 2.08150 0.00001 0.00000 0.00308 0.00310 2.08460 D94 -1.97876 0.00001 0.00000 0.00352 0.00358 -1.97519 D95 0.00426 0.00001 0.00000 -0.00203 -0.00202 0.00224 D96 -2.02468 0.00002 0.00000 -0.00190 -0.00192 -2.02660 D97 2.04416 0.00002 0.00000 -0.00209 -0.00212 2.04204 D98 0.61045 0.00002 0.00000 0.01598 0.01601 0.62646 D99 1.56351 0.00003 0.00000 0.00488 0.00482 1.56833 D100 -1.40330 0.00002 0.00000 0.01631 0.01635 -1.38695 D101 -0.45023 0.00002 0.00000 0.00521 0.00516 -0.44507 D102 2.75015 0.00001 0.00000 0.01611 0.01616 2.76631 D103 -2.57997 0.00001 0.00000 0.00501 0.00497 -2.57500 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.048583 0.001800 NO RMS Displacement 0.009009 0.001200 NO Predicted change in Energy=-5.061722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777458 -0.499458 1.405012 2 6 0 0.983731 -1.138567 0.073225 3 6 0 1.782569 1.598652 0.397307 4 6 0 0.794597 1.037732 1.374016 5 1 0 -0.173725 -0.853879 1.852007 6 1 0 1.583122 -0.858234 2.085117 7 1 0 -0.218597 1.415919 1.103952 8 1 0 1.000108 1.426463 2.390598 9 6 0 -0.886811 -0.935475 -1.016834 10 6 0 -1.113382 0.433654 -1.103361 11 1 0 2.038255 2.645860 0.553113 12 1 0 0.839648 -2.212434 0.031852 13 6 0 2.303556 0.894047 -0.611563 14 6 0 1.991498 -0.552380 -0.862921 15 1 0 1.667426 -0.681036 -1.917729 16 1 0 2.938562 -1.137461 -0.778872 17 1 0 3.008892 1.335613 -1.313313 18 8 0 -1.831559 -1.496723 -0.133609 19 8 0 -2.101591 0.820685 -0.207497 20 6 0 -2.589487 -0.395742 0.434852 21 1 0 -0.633622 1.246033 -1.597717 22 1 0 -0.521080 -1.654771 -1.722823 23 1 0 -3.644576 -0.529223 0.163948 24 1 0 -2.366146 -0.327062 1.506950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491531 0.000000 3 C 2.535307 2.869763 0.000000 4 C 1.537599 2.542461 1.498225 0.000000 5 H 1.109130 2.141218 3.458055 2.178146 0.000000 6 H 1.113713 2.117915 2.987435 2.173045 1.772251 7 H 2.179779 3.005560 2.130118 1.114685 2.390311 8 H 2.174885 3.456857 2.148279 1.107603 2.620672 9 C 2.970731 2.174489 3.942991 3.526591 2.957262 10 C 3.276875 2.872997 3.463488 3.184759 3.357811 11 H 3.494047 3.957803 1.089172 2.192405 4.339142 12 H 2.196297 1.084279 3.942972 3.516677 2.487079 13 C 2.887457 2.518411 1.336306 2.498024 3.906578 14 C 2.572977 1.495185 2.501752 2.994147 3.485674 15 H 3.444651 2.154223 3.251096 3.814654 4.198884 16 H 3.137956 2.132472 3.194688 3.736707 4.085129 17 H 3.966872 3.485016 2.121150 3.494792 4.994215 18 O 3.188865 2.845507 4.788020 3.948809 2.665395 19 O 3.554137 3.665608 4.007208 3.306992 3.280608 20 C 3.505465 3.667485 4.805610 3.793271 2.837979 21 H 3.748902 3.330795 3.153163 3.303694 4.064693 22 H 3.578310 2.399315 4.515142 4.309407 3.679877 23 H 4.592985 4.669127 5.834055 4.860645 3.873209 24 H 3.149977 3.733066 4.706540 3.445378 2.281076 6 7 8 9 10 6 H 0.000000 7 H 3.062785 0.000000 8 H 2.377617 1.772233 0.000000 9 C 3.965935 3.236248 4.555195 0.000000 10 C 4.371098 2.576377 4.202410 1.390444 0.000000 11 H 3.851344 2.628604 2.437423 4.883309 4.191727 12 H 2.569535 3.928642 4.339470 2.389776 3.479198 13 C 3.295694 3.094608 3.315933 3.699978 3.482713 14 C 2.991863 3.553493 3.934979 2.907767 3.266550 15 H 4.007653 4.133384 4.842370 2.720382 3.104613 16 H 3.180820 4.475761 4.514073 3.838086 4.357975 17 H 4.288952 4.033151 4.214549 4.519098 4.225015 18 O 4.121949 3.551998 4.789047 1.409835 2.276522 19 O 4.653167 2.370627 4.091161 2.283597 1.388856 20 C 4.510869 3.057929 4.475551 2.301698 2.287550 21 H 4.785934 2.738635 4.313732 2.271675 1.065137 22 H 4.422957 4.184650 5.359874 1.072178 2.257448 23 H 5.579244 4.050249 5.509606 3.027301 2.990008 24 H 4.026554 2.795060 3.897095 2.987990 2.993631 11 12 13 14 15 11 H 0.000000 12 H 5.031043 0.000000 13 C 2.120307 3.493886 0.000000 14 C 3.498010 2.209786 1.500904 0.000000 15 H 4.160626 2.613669 2.142807 1.110944 0.000000 16 H 4.110749 2.493648 2.135006 1.116385 1.766665 17 H 2.478392 4.370781 1.088546 2.191452 2.496342 18 O 5.710345 2.770373 4.800354 4.004927 4.011399 19 O 4.587823 4.231783 4.424249 4.366722 4.402903 20 C 5.539072 3.901506 5.167244 4.763840 4.872099 21 H 3.704661 4.097196 3.118239 3.265803 3.018415 22 H 5.497773 2.289423 3.963577 2.875369 2.403270 23 H 6.521285 4.791546 6.165013 5.728902 5.707346 24 H 5.398779 4.000957 5.271179 4.965492 5.303153 16 17 18 19 20 16 H 0.000000 17 H 2.531140 0.000000 18 O 4.826954 5.730951 0.000000 19 O 5.437274 5.254048 2.334257 0.000000 20 C 5.708117 6.115188 1.452503 1.459571 0.000000 21 H 4.371734 3.654699 3.331873 2.066050 3.263766 22 H 3.623227 4.644438 2.065898 3.304861 3.243305 23 H 6.678066 7.066014 2.076446 2.083512 1.097460 24 H 5.832808 6.293600 2.084544 2.080058 1.097265 21 22 23 24 21 H 0.000000 22 H 2.905681 0.000000 23 H 3.914184 3.818768 0.000000 24 H 3.887830 3.949495 1.865183 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723025 0.230905 1.498034 2 6 0 0.712274 -1.067381 0.763868 3 6 0 2.157473 1.126606 -0.390845 4 6 0 1.106957 1.440696 0.630157 5 1 0 -0.265173 0.407577 1.969650 6 1 0 1.447742 0.142356 2.339046 7 1 0 0.203335 1.819040 0.098324 8 1 0 1.443415 2.271489 1.280822 9 6 0 -1.100266 -1.094244 -0.437122 10 6 0 -0.995401 0.004388 -1.282903 11 1 0 2.663324 1.994802 -0.811138 12 1 0 0.313213 -1.918149 1.304798 13 6 0 2.450194 -0.114660 -0.789952 14 6 0 1.789800 -1.343093 -0.235382 15 1 0 1.399076 -1.960487 -1.072254 16 1 0 2.571633 -1.975808 0.249102 17 1 0 3.209848 -0.308454 -1.545135 18 8 0 -2.112978 -0.842031 0.510737 19 8 0 -1.822302 1.032608 -0.849406 20 6 0 -2.559464 0.524493 0.303312 21 1 0 -0.356635 0.273089 -2.091788 22 1 0 -0.948561 -2.144258 -0.592109 23 1 0 -3.626462 0.502003 0.047525 24 1 0 -2.280070 1.125917 1.177509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9172634 0.8665130 0.8070001 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.3151730842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000282 0.000474 0.000498 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0389 S= 0.6353 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.403375988643E-01 A.U. after 18 cycles NFock= 17 Conv=0.93D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0392 S= 0.6355 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0392, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016719 0.000103856 0.000003696 2 6 -0.000035565 0.000018555 0.000002302 3 6 -0.000045512 0.000004671 -0.000005338 4 6 0.000016808 -0.000081021 -0.000070285 5 1 0.000062425 0.000028663 -0.000041800 6 1 -0.000013786 0.000014679 0.000001679 7 1 0.000057104 -0.000045398 0.000046344 8 1 0.000004349 -0.000016031 -0.000010998 9 6 0.000045893 0.000078159 -0.000012876 10 6 -0.000017267 -0.000082579 -0.000032139 11 1 0.000005825 0.000011048 0.000011682 12 1 -0.000000207 -0.000004276 0.000002365 13 6 -0.000004185 0.000054606 0.000056496 14 6 0.000019453 -0.000064114 0.000018166 15 1 -0.000001097 -0.000011920 -0.000011490 16 1 0.000000421 -0.000008524 -0.000003349 17 1 0.000009170 0.000004311 -0.000003469 18 8 0.000016297 -0.000029381 0.000014922 19 8 -0.000012876 0.000005996 0.000005800 20 6 -0.000045155 0.000035472 0.000004989 21 1 0.000018126 -0.000004366 -0.000003138 22 1 -0.000015935 0.000011845 -0.000008021 23 1 -0.000004387 0.000011919 -0.000002552 24 1 -0.000043178 -0.000036169 0.000037015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103856 RMS 0.000033356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101126 RMS 0.000015847 Search for a saddle point. Step number 63 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 57 58 59 60 61 62 63 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 0 0 0 0 0 0 0 0 0 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 --- -0.05906 0.00019 0.00051 0.00175 0.00219 Eigenvalues --- 0.00579 0.00674 0.00799 0.00976 0.01180 Eigenvalues --- 0.01326 0.01417 0.01600 0.01699 0.02018 Eigenvalues --- 0.02137 0.02520 0.02679 0.02939 0.02952 Eigenvalues --- 0.03087 0.03268 0.03301 0.03608 0.03780 Eigenvalues --- 0.03946 0.04210 0.04381 0.04571 0.04915 Eigenvalues --- 0.05010 0.05549 0.05973 0.06317 0.06962 Eigenvalues --- 0.07457 0.08053 0.09678 0.10141 0.10609 Eigenvalues --- 0.12644 0.14594 0.19511 0.20091 0.22318 Eigenvalues --- 0.23258 0.23528 0.24058 0.25021 0.25216 Eigenvalues --- 0.25575 0.26120 0.26196 0.26446 0.26523 Eigenvalues --- 0.27463 0.28402 0.28957 0.30366 0.31577 Eigenvalues --- 0.33208 0.33306 0.35210 0.39833 0.45724 Eigenvalues --- 0.58654 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82155 -0.16891 -0.13187 0.11849 -0.11170 D79 R14 D6 A57 D70 1 -0.11150 -0.10117 0.09187 -0.09077 0.08863 RFO step: Lambda0=1.108195549D-10 Lambda=-1.28653635D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491674 RMS(Int)= 0.00002304 Iteration 2 RMS(Cart)= 0.00001875 RMS(Int)= 0.00001074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81858 -0.00001 0.00000 0.00000 0.00000 2.81858 R2 2.90564 -0.00010 0.00000 -0.00015 -0.00014 2.90550 R3 2.09595 -0.00004 0.00000 -0.00005 -0.00004 2.09592 R4 2.10461 -0.00001 0.00000 0.00003 0.00003 2.10464 R5 4.10919 0.00000 0.00000 0.00019 0.00019 4.10938 R6 2.04899 0.00000 0.00000 -0.00001 -0.00001 2.04898 R7 2.82549 -0.00002 0.00000 -0.00009 -0.00009 2.82540 R8 2.83124 -0.00004 0.00000 -0.00021 -0.00021 2.83102 R9 6.54504 0.00002 0.00000 -0.00497 -0.00497 6.54007 R10 2.05824 0.00001 0.00000 0.00009 0.00009 2.05832 R11 2.52525 -0.00003 0.00000 -0.00036 -0.00036 2.52489 R12 2.10645 -0.00005 0.00000 -0.00028 -0.00029 2.10616 R13 2.09307 -0.00001 0.00000 0.00014 0.00014 2.09320 R14 4.31061 0.00002 0.00000 -0.00672 -0.00670 4.30390 R15 5.28190 0.00001 0.00000 0.02991 0.02989 5.31178 R16 2.62756 -0.00006 0.00000 -0.00047 -0.00047 2.62709 R17 2.66420 0.00003 0.00000 0.00013 0.00013 2.66433 R18 2.02612 -0.00001 0.00000 -0.00004 -0.00004 2.02609 R19 2.62456 0.00004 0.00000 0.00011 0.00011 2.62467 R20 2.01282 0.00001 0.00000 0.00003 0.00003 2.01284 R21 2.83630 0.00004 0.00000 0.00025 0.00025 2.83654 R22 2.05705 0.00001 0.00000 0.00005 0.00005 2.05710 R23 2.09938 0.00001 0.00000 -0.00004 -0.00004 2.09934 R24 2.10966 0.00000 0.00000 0.00003 0.00003 2.10969 R25 2.74483 0.00002 0.00000 0.00005 0.00004 2.74488 R26 2.75819 0.00000 0.00000 0.00008 0.00008 2.75827 R27 2.07390 0.00000 0.00000 -0.00002 -0.00002 2.07388 R28 2.07353 0.00002 0.00000 0.00011 0.00011 2.07364 A1 1.99198 0.00002 0.00000 0.00031 0.00031 1.99228 A2 1.91934 -0.00001 0.00000 -0.00024 -0.00028 1.91906 A3 1.88303 0.00000 0.00000 0.00004 0.00005 1.88308 A4 1.91468 0.00000 0.00000 0.00028 0.00031 1.91500 A5 1.90319 -0.00001 0.00000 -0.00028 -0.00028 1.90290 A6 1.84558 0.00000 0.00000 -0.00016 -0.00015 1.84543 A7 1.86358 0.00000 0.00000 0.00103 0.00102 1.86460 A8 2.02647 0.00001 0.00000 0.00009 0.00009 2.02656 A9 2.07633 -0.00001 0.00000 -0.00026 -0.00025 2.07607 A10 1.52985 0.00000 0.00000 -0.00105 -0.00104 1.52880 A11 1.80217 0.00001 0.00000 -0.00046 -0.00046 1.80171 A12 2.04200 -0.00001 0.00000 0.00043 0.00043 2.04243 A13 1.16490 0.00000 0.00000 -0.00001 -0.00002 1.16488 A14 2.00591 0.00001 0.00000 0.00010 0.00010 2.00601 A15 2.15539 -0.00001 0.00000 0.00014 0.00014 2.15553 A16 2.19158 0.00000 0.00000 -0.00239 -0.00238 2.18920 A17 1.39135 0.00001 0.00000 0.00204 0.00204 1.39339 A18 2.12168 0.00000 0.00000 -0.00024 -0.00024 2.12144 A19 1.97663 0.00002 0.00000 0.00069 0.00068 1.97731 A20 1.91128 -0.00001 0.00000 0.00014 0.00014 1.91142 A21 1.91181 0.00000 0.00000 -0.00034 -0.00033 1.91147 A22 1.89064 0.00001 0.00000 0.00034 0.00034 1.89099 A23 1.92259 -0.00001 0.00000 -0.00054 -0.00053 1.92206 A24 1.84621 -0.00001 0.00000 -0.00035 -0.00036 1.84585 A25 2.33159 0.00003 0.00000 0.00736 0.00732 2.33891 A26 2.03967 0.00003 0.00000 -0.00416 -0.00418 2.03548 A27 1.83727 0.00001 0.00000 0.00018 0.00016 1.83743 A28 1.79796 -0.00001 0.00000 -0.00096 -0.00097 1.79700 A29 1.54479 0.00000 0.00000 0.00026 0.00028 1.54506 A30 1.89841 0.00000 0.00000 0.00008 0.00009 1.89850 A31 2.31203 0.00000 0.00000 0.00010 0.00009 2.31212 A32 1.95414 0.00000 0.00000 -0.00001 -0.00001 1.95413 A33 1.73960 -0.00001 0.00000 0.00007 0.00005 1.73965 A34 1.79437 -0.00001 0.00000 0.00555 0.00555 1.79992 A35 1.12402 0.00001 0.00000 -0.00444 -0.00443 1.11959 A36 1.92858 0.00000 0.00000 0.00004 0.00004 1.92862 A37 2.35533 0.00000 0.00000 -0.00026 -0.00027 2.35506 A38 1.99032 0.00000 0.00000 0.00020 0.00022 1.99054 A39 2.15738 0.00000 0.00000 0.00020 0.00020 2.15758 A40 2.12402 0.00000 0.00000 -0.00001 -0.00001 2.12401 A41 2.00169 0.00000 0.00000 -0.00019 -0.00019 2.00150 A42 1.99665 -0.00002 0.00000 -0.00041 -0.00042 1.99624 A43 1.93099 0.00000 0.00000 0.00015 0.00016 1.93115 A44 1.89566 0.00001 0.00000 0.00009 0.00009 1.89574 A45 1.90844 0.00001 0.00000 0.00022 0.00022 1.90866 A46 1.89239 0.00001 0.00000 0.00000 0.00000 1.89239 A47 1.83201 -0.00001 0.00000 -0.00003 -0.00003 1.83198 A48 1.86826 0.00001 0.00000 -0.00007 -0.00008 1.86818 A49 1.86448 0.00001 0.00000 -0.00001 -0.00002 1.86446 A50 1.85986 -0.00002 0.00000 -0.00009 -0.00008 1.85978 A51 1.88900 0.00001 0.00000 0.00013 0.00013 1.88913 A52 1.90035 -0.00001 0.00000 -0.00023 -0.00024 1.90011 A53 1.89030 0.00000 0.00000 -0.00003 -0.00002 1.89028 A54 1.88578 0.00001 0.00000 0.00016 0.00015 1.88592 A55 2.03139 0.00000 0.00000 0.00005 0.00005 2.03145 A56 0.96107 -0.00004 0.00000 -0.00449 -0.00449 0.95658 A57 1.90602 -0.00001 0.00000 0.00237 0.00233 1.90835 A58 1.62537 0.00000 0.00000 -0.00242 -0.00241 1.62296 D1 -1.32586 0.00000 0.00000 0.00056 0.00056 -1.32530 D2 -2.99694 0.00000 0.00000 0.00122 0.00122 -2.99572 D3 0.70121 0.00001 0.00000 0.00060 0.00059 0.70181 D4 0.83433 0.00001 0.00000 0.00098 0.00098 0.83532 D5 -0.83675 0.00001 0.00000 0.00163 0.00164 -0.83511 D6 2.86140 0.00002 0.00000 0.00101 0.00102 2.86242 D7 2.83930 0.00000 0.00000 0.00068 0.00069 2.83999 D8 1.16822 0.00000 0.00000 0.00134 0.00134 1.16956 D9 -1.41681 0.00001 0.00000 0.00072 0.00072 -1.41609 D10 -0.63655 0.00000 0.00000 0.00331 0.00332 -0.63323 D11 1.47559 0.00002 0.00000 0.00431 0.00432 1.47991 D12 -2.79025 0.00000 0.00000 0.00378 0.00378 -2.78647 D13 -2.79925 0.00000 0.00000 0.00318 0.00321 -2.79603 D14 -0.68711 0.00002 0.00000 0.00417 0.00421 -0.68289 D15 1.33024 0.00000 0.00000 0.00364 0.00367 1.33391 D16 1.47028 0.00000 0.00000 0.00337 0.00338 1.47366 D17 -2.70076 0.00002 0.00000 0.00437 0.00438 -2.69638 D18 -0.68341 0.00000 0.00000 0.00384 0.00384 -0.67957 D19 -1.36565 -0.00001 0.00000 0.00962 0.00964 -1.35601 D20 0.83890 0.00000 0.00000 0.01005 0.01006 0.84896 D21 2.88889 -0.00001 0.00000 0.00977 0.00980 2.89869 D22 1.04335 -0.00002 0.00000 -0.00882 -0.00882 1.03454 D23 -0.94491 -0.00002 0.00000 -0.00859 -0.00859 -0.95350 D24 -2.90334 -0.00001 0.00000 -0.00859 -0.00858 -2.91193 D25 3.07830 -0.00001 0.00000 -0.00895 -0.00895 3.06935 D26 1.09004 -0.00001 0.00000 -0.00873 -0.00873 1.08131 D27 -0.86839 0.00000 0.00000 -0.00872 -0.00872 -0.87711 D28 -1.15933 -0.00001 0.00000 -0.00880 -0.00879 -1.16812 D29 3.13559 -0.00001 0.00000 -0.00857 -0.00857 3.12703 D30 1.17716 -0.00001 0.00000 -0.00856 -0.00856 1.16860 D31 -0.40033 -0.00001 0.00000 -0.00418 -0.00418 -0.40451 D32 -2.56496 -0.00001 0.00000 -0.00429 -0.00429 -2.56925 D33 1.71615 0.00000 0.00000 -0.00440 -0.00439 1.71176 D34 1.65898 0.00000 0.00000 -0.00336 -0.00337 1.65561 D35 -0.50564 0.00000 0.00000 -0.00347 -0.00348 -0.50912 D36 -2.50772 0.00000 0.00000 -0.00357 -0.00358 -2.51130 D37 -2.98052 0.00000 0.00000 -0.00470 -0.00470 -2.98521 D38 1.13805 0.00000 0.00000 -0.00481 -0.00481 1.13324 D39 -0.86403 0.00001 0.00000 -0.00491 -0.00491 -0.86894 D40 1.35471 0.00000 0.00000 -0.00089 -0.00090 1.35381 D41 -0.76903 -0.00001 0.00000 -0.00176 -0.00178 -0.77081 D42 -2.78072 0.00000 0.00000 -0.00125 -0.00125 -2.78197 D43 -2.83592 0.00000 0.00000 -0.00361 -0.00361 -2.83953 D44 1.32352 0.00000 0.00000 -0.00447 -0.00448 1.31904 D45 -0.68817 0.00000 0.00000 -0.00396 -0.00396 -0.69212 D46 0.32767 -0.00001 0.00000 -0.00381 -0.00381 0.32386 D47 -1.79608 -0.00002 0.00000 -0.00468 -0.00469 -1.80076 D48 2.47542 -0.00001 0.00000 -0.00417 -0.00416 2.47126 D49 -1.30783 0.00002 0.00000 -0.00692 -0.00693 -1.31476 D50 0.67783 0.00002 0.00000 -0.00527 -0.00527 0.67256 D51 2.61074 0.00002 0.00000 -0.00768 -0.00769 2.60305 D52 -3.13823 0.00001 0.00000 -0.00765 -0.00765 3.13730 D53 -1.15257 0.00001 0.00000 -0.00600 -0.00600 -1.15857 D54 0.78033 0.00001 0.00000 -0.00841 -0.00842 0.77192 D55 1.02228 0.00001 0.00000 -0.00829 -0.00829 1.01399 D56 3.00794 0.00001 0.00000 -0.00664 -0.00664 3.00130 D57 -1.34234 0.00001 0.00000 -0.00905 -0.00906 -1.35139 D58 -0.03158 0.00001 0.00000 0.00005 0.00005 -0.03154 D59 3.12577 0.00001 0.00000 0.00035 0.00034 3.12612 D60 -0.95733 0.00000 0.00000 -0.00180 -0.00179 -0.95912 D61 2.20002 0.00000 0.00000 -0.00150 -0.00149 2.19853 D62 3.13342 0.00000 0.00000 -0.00017 -0.00018 3.13324 D63 0.00759 0.00000 0.00000 0.00012 0.00012 0.00771 D64 0.36392 0.00000 0.00000 -0.00806 -0.00804 0.35589 D65 2.52735 0.00002 0.00000 -0.00690 -0.00688 2.52047 D66 -1.69483 0.00001 0.00000 -0.00754 -0.00752 -1.70234 D67 -0.49868 0.00000 0.00000 -0.00952 -0.00954 -0.50822 D68 0.89836 -0.00001 0.00000 -0.01665 -0.01667 0.88169 D69 -0.06332 0.00000 0.00000 0.00715 0.00712 -0.05620 D70 -2.00639 0.00000 0.00000 0.00149 0.00148 -2.00491 D71 0.05989 0.00000 0.00000 0.00740 0.00741 0.06730 D72 -1.81962 0.00001 0.00000 0.00121 0.00122 -1.81840 D73 1.16485 0.00000 0.00000 0.00113 0.00113 1.16598 D74 1.97691 -0.00001 0.00000 0.00643 0.00642 1.98333 D75 0.09739 0.00000 0.00000 0.00023 0.00023 0.09763 D76 3.08186 -0.00001 0.00000 0.00015 0.00015 3.08201 D77 -1.72587 -0.00001 0.00000 0.00680 0.00680 -1.71907 D78 2.67780 0.00000 0.00000 0.00061 0.00061 2.67842 D79 -0.62092 -0.00001 0.00000 0.00053 0.00053 -0.62039 D80 1.85083 0.00000 0.00000 -0.00095 -0.00097 1.84987 D81 -0.09254 0.00000 0.00000 -0.00074 -0.00074 -0.09328 D82 -2.79707 0.00000 0.00000 -0.00107 -0.00107 -2.79813 D83 -1.90364 0.00001 0.00000 -0.00222 -0.00221 -1.90586 D84 -0.06055 0.00000 0.00000 0.00037 0.00037 -0.06018 D85 -3.08058 0.00000 0.00000 0.00048 0.00048 -3.08010 D86 0.05257 0.00001 0.00000 0.00407 0.00407 0.05663 D87 2.22919 0.00000 0.00000 0.00415 0.00415 2.23333 D88 -2.06572 0.00001 0.00000 0.00423 0.00423 -2.06148 D89 -3.10379 0.00001 0.00000 0.00379 0.00379 -3.10000 D90 -0.92717 0.00000 0.00000 0.00387 0.00387 -0.92330 D91 1.06111 0.00000 0.00000 0.00396 0.00396 1.06507 D92 0.05489 0.00000 0.00000 0.00094 0.00094 0.05583 D93 2.08460 -0.00001 0.00000 0.00093 0.00093 2.08553 D94 -1.97519 0.00000 0.00000 0.00092 0.00093 -1.97426 D95 0.00224 0.00000 0.00000 -0.00082 -0.00082 0.00142 D96 -2.02660 0.00000 0.00000 -0.00091 -0.00091 -2.02751 D97 2.04204 -0.00001 0.00000 -0.00105 -0.00106 2.04098 D98 0.62646 0.00002 0.00000 0.00766 0.00766 0.63412 D99 1.56833 -0.00003 0.00000 0.00145 0.00144 1.56977 D100 -1.38695 0.00004 0.00000 0.00780 0.00780 -1.37914 D101 -0.44507 -0.00001 0.00000 0.00159 0.00158 -0.44349 D102 2.76631 0.00003 0.00000 0.00767 0.00768 2.77399 D103 -2.57500 -0.00002 0.00000 0.00146 0.00146 -2.57354 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.024893 0.001800 NO RMS Displacement 0.004921 0.001200 NO Predicted change in Energy=-6.443951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776381 -0.496487 1.405405 2 6 0 0.981853 -1.137690 0.074502 3 6 0 1.784199 1.598896 0.393703 4 6 0 0.797615 1.040550 1.373113 5 1 0 -0.175886 -0.848327 1.852085 6 1 0 1.580668 -0.856520 2.086499 7 1 0 -0.215315 1.421396 1.106457 8 1 0 1.007344 1.429211 2.388937 9 6 0 -0.886200 -0.930847 -1.019311 10 6 0 -1.114902 0.438143 -1.098077 11 1 0 2.040034 2.646594 0.546263 12 1 0 0.833779 -2.211039 0.033921 13 6 0 2.304189 0.891809 -0.613691 14 6 0 1.992447 -0.555516 -0.861025 15 1 0 1.671399 -0.687943 -1.916268 16 1 0 2.939101 -1.140575 -0.772116 17 1 0 3.008820 1.331625 -1.317285 18 8 0 -1.831483 -1.499067 -0.141019 19 8 0 -2.105104 0.818294 -0.201381 20 6 0 -2.591573 -0.402684 0.433473 21 1 0 -0.635545 1.254067 -1.586988 22 1 0 -0.517792 -1.645327 -1.728761 23 1 0 -3.646286 -0.536116 0.161126 24 1 0 -2.368898 -0.340235 1.506149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491531 0.000000 3 C 2.535719 2.869591 0.000000 4 C 1.537523 2.542649 1.498113 0.000000 5 H 1.109111 2.141003 3.457993 2.178296 0.000000 6 H 1.113728 2.117963 2.989323 2.172778 1.772145 7 H 2.179703 3.007834 2.130160 1.114530 2.389385 8 H 2.174625 3.456334 2.147849 1.107675 2.622103 9 C 2.971883 2.174588 3.940462 3.527793 2.959099 10 C 3.273821 2.873077 3.460858 3.182356 3.352643 11 H 3.494839 3.957665 1.089218 2.192410 4.339349 12 H 2.196349 1.084274 3.943139 3.516755 2.486388 13 C 2.887614 2.518144 1.336115 2.497855 3.906264 14 C 2.572743 1.495138 2.501839 2.994398 3.485451 15 H 3.445465 2.154278 3.252433 3.817226 4.199842 16 H 3.135890 2.132507 3.193373 3.734337 4.083501 17 H 3.967218 3.484707 2.120992 3.494623 4.993941 18 O 3.193360 2.844627 4.791290 3.956564 2.671503 19 O 3.551531 3.664873 4.011253 3.309714 3.273566 20 C 3.506646 3.665852 4.811995 3.801637 2.836654 21 H 3.743313 3.331221 3.145983 3.295714 4.056916 22 H 3.580183 2.399664 4.508769 4.308810 3.684367 23 H 4.594538 4.667876 5.839737 4.868576 3.873047 24 H 3.150769 3.730025 4.716565 3.457032 2.277528 6 7 8 9 10 6 H 0.000000 7 H 3.061852 0.000000 8 H 2.375865 1.771924 0.000000 9 C 3.966991 3.240682 4.557580 0.000000 10 C 4.368498 2.576046 4.200644 1.390195 0.000000 11 H 3.854238 2.627076 2.438015 4.879748 4.187449 12 H 2.570144 3.930078 4.339083 2.388832 3.478066 13 C 3.297145 3.096332 3.314571 3.696645 3.482904 14 C 2.991331 3.557159 3.933423 2.907325 3.270958 15 H 4.007342 4.140757 4.843356 2.721185 3.114639 16 H 3.177689 4.476949 4.508630 3.839012 4.362744 17 H 4.291077 4.034554 4.213254 4.514283 4.225097 18 O 4.125224 3.563326 4.799420 1.409905 2.276452 19 O 4.650195 2.376021 4.095156 2.283469 1.388914 20 C 4.510661 3.070306 4.486857 2.301702 2.287618 21 H 4.781285 2.731160 4.305547 2.271328 1.065151 22 H 4.425150 4.187450 5.360434 1.072159 2.257243 23 H 5.579495 4.061657 5.521044 3.027758 2.990431 24 H 4.025224 2.810875 3.912707 2.987501 2.993389 11 12 13 14 15 11 H 0.000000 12 H 5.031316 0.000000 13 C 2.120033 3.494163 0.000000 14 C 3.498032 2.210022 1.501035 0.000000 15 H 4.161621 2.612406 2.143069 1.110922 0.000000 16 H 4.109634 2.495590 2.135134 1.116401 1.766642 17 H 2.478003 4.371159 1.088571 2.191458 2.495222 18 O 5.713799 2.764260 4.800364 4.003891 4.009940 19 O 4.591712 4.227205 4.429139 4.371775 4.412660 20 C 5.546404 3.893948 5.171146 4.765745 4.876022 21 H 3.694403 4.097953 3.117784 3.272302 3.033451 22 H 5.489880 2.292122 3.955251 2.870880 2.396727 23 H 6.527802 4.784614 6.168262 5.730661 5.711076 24 H 5.411212 3.990552 5.277254 4.967011 5.306397 16 17 18 19 20 16 H 0.000000 17 H 2.532557 0.000000 18 O 4.825481 5.729307 0.000000 19 O 5.441223 5.259370 2.334240 0.000000 20 C 5.708439 6.118610 1.452526 1.459616 0.000000 21 H 4.379089 3.655154 3.331792 2.066254 3.263913 22 H 3.622160 4.633416 2.065938 3.304826 3.243452 23 H 6.678594 7.068563 2.076554 2.083525 1.097449 24 H 5.831457 6.299742 2.084434 2.080249 1.097323 21 22 23 24 21 H 0.000000 22 H 2.905245 0.000000 23 H 3.914743 3.819620 0.000000 24 H 3.887648 3.948987 1.865254 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722644 0.232731 1.497098 2 6 0 0.710374 -1.066106 0.763931 3 6 0 2.159840 1.124023 -0.392329 4 6 0 1.111205 1.441148 0.629502 5 1 0 -0.266077 0.411634 1.966727 6 1 0 1.445465 0.143227 2.339659 7 1 0 0.208942 1.824139 0.099016 8 1 0 1.451826 2.269989 1.280613 9 6 0 -1.098645 -1.091151 -0.442576 10 6 0 -0.994844 0.012637 -1.281336 11 1 0 2.666286 1.990834 -0.814876 12 1 0 0.307095 -1.915304 1.304188 13 6 0 2.450698 -0.118058 -0.789622 14 6 0 1.789912 -1.345126 -0.232154 15 1 0 1.401216 -1.965787 -1.067524 16 1 0 2.571158 -1.975639 0.256169 17 1 0 3.209331 -0.313953 -1.545325 18 8 0 -2.113964 -0.847330 0.504793 19 8 0 -1.825028 1.036312 -0.843199 20 6 0 -2.562788 0.519647 0.305386 21 1 0 -0.355021 0.287540 -2.087316 22 1 0 -0.943699 -2.139792 -0.603413 23 1 0 -3.629400 0.496889 0.048060 24 1 0 -2.285553 1.115901 1.183873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9186896 0.8659399 0.8060152 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.2802429458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000589 0.000076 0.000147 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0392 S= 0.6355 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.403381406813E-01 A.U. after 18 cycles NFock= 17 Conv=0.96D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0389 S= 0.6353 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0389, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000627 0.000033811 -0.000020206 2 6 0.000016711 -0.000002712 0.000010197 3 6 -0.000091197 0.000107178 0.000092646 4 6 -0.000010497 -0.000029383 0.000058083 5 1 0.000054522 0.000069606 -0.000022422 6 1 -0.000007634 -0.000008876 -0.000010220 7 1 -0.000008193 -0.000048091 0.000009700 8 1 -0.000004617 -0.000008784 0.000005166 9 6 -0.000011603 -0.000068404 -0.000009864 10 6 -0.000030711 0.000044885 -0.000020892 11 1 -0.000013158 0.000008933 0.000032934 12 1 0.000021482 -0.000008711 0.000004045 13 6 0.000127829 -0.000147273 -0.000175772 14 6 0.000008356 0.000020352 0.000043844 15 1 0.000000690 -0.000001086 -0.000006193 16 1 -0.000006490 -0.000001373 0.000003461 17 1 0.000006210 0.000004989 -0.000010332 18 8 0.000017319 -0.000009095 0.000007961 19 8 -0.000002497 0.000002480 0.000022172 20 6 -0.000006809 0.000037414 -0.000001243 21 1 -0.000000605 0.000011898 -0.000006298 22 1 -0.000009208 -0.000000979 -0.000012510 23 1 0.000003737 0.000008339 -0.000005739 24 1 -0.000053010 -0.000015117 0.000011481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175772 RMS 0.000043099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218565 RMS 0.000020953 Search for a saddle point. Step number 64 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 57 58 59 60 61 62 63 64 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 0 0 0 0 0 0 0 0 0 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 --- -0.05908 0.00019 0.00052 0.00115 0.00196 Eigenvalues --- 0.00574 0.00668 0.00803 0.00977 0.01181 Eigenvalues --- 0.01325 0.01414 0.01600 0.01698 0.02017 Eigenvalues --- 0.02132 0.02517 0.02681 0.02934 0.02952 Eigenvalues --- 0.03075 0.03268 0.03301 0.03606 0.03779 Eigenvalues --- 0.03931 0.04208 0.04373 0.04566 0.04916 Eigenvalues --- 0.05007 0.05542 0.05973 0.06316 0.06959 Eigenvalues --- 0.07448 0.08054 0.09681 0.10141 0.10609 Eigenvalues --- 0.12647 0.14599 0.19512 0.20045 0.22318 Eigenvalues --- 0.23254 0.23529 0.24048 0.25022 0.25216 Eigenvalues --- 0.25575 0.26120 0.26195 0.26447 0.26523 Eigenvalues --- 0.27463 0.28387 0.28919 0.30368 0.31568 Eigenvalues --- 0.33221 0.33309 0.35222 0.39832 0.45729 Eigenvalues --- 0.58679 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82157 -0.16915 -0.13182 0.11780 -0.11218 D79 R14 D6 A57 A27 1 -0.11144 -0.10348 0.09247 -0.08939 0.08740 RFO step: Lambda0=1.298370641D-08 Lambda=-1.79209239D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350513 RMS(Int)= 0.00001373 Iteration 2 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81858 0.00000 0.00000 -0.00009 -0.00009 2.81849 R2 2.90550 -0.00005 0.00000 0.00019 0.00017 2.90567 R3 2.09592 -0.00003 0.00000 -0.00005 -0.00005 2.09587 R4 2.10464 -0.00001 0.00000 -0.00004 -0.00004 2.10460 R5 4.10938 0.00004 0.00000 -0.00014 -0.00014 4.10923 R6 2.04898 0.00001 0.00000 0.00006 0.00006 2.04905 R7 2.82540 0.00000 0.00000 0.00000 0.00000 2.82541 R8 2.83102 0.00002 0.00000 0.00026 0.00026 2.83128 R9 6.54007 0.00002 0.00000 -0.00301 -0.00300 6.53707 R10 2.05832 0.00001 0.00000 -0.00003 -0.00003 2.05829 R11 2.52489 0.00022 0.00000 0.00057 0.00057 2.52546 R12 2.10616 -0.00001 0.00000 0.00020 0.00018 2.10634 R13 2.09320 0.00000 0.00000 -0.00001 -0.00001 2.09319 R14 4.30390 0.00004 0.00000 0.01828 0.01829 4.32220 R15 5.31178 -0.00003 0.00000 0.03232 0.03232 5.34411 R16 2.62709 0.00006 0.00000 0.00050 0.00050 2.62758 R17 2.66433 0.00000 0.00000 -0.00014 -0.00013 2.66420 R18 2.02609 0.00001 0.00000 0.00005 0.00005 2.02614 R19 2.62467 0.00002 0.00000 -0.00007 -0.00006 2.62460 R20 2.01284 0.00001 0.00000 0.00004 0.00004 2.01288 R21 2.83654 -0.00004 0.00000 -0.00038 -0.00038 2.83616 R22 2.05710 0.00001 0.00000 -0.00004 -0.00004 2.05706 R23 2.09934 0.00001 0.00000 0.00005 0.00005 2.09939 R24 2.10969 0.00000 0.00000 0.00002 0.00002 2.10971 R25 2.74488 0.00002 0.00000 -0.00001 -0.00001 2.74487 R26 2.75827 0.00000 0.00000 -0.00021 -0.00020 2.75807 R27 2.07388 0.00000 0.00000 0.00015 0.00015 2.07402 R28 2.07364 0.00000 0.00000 -0.00032 -0.00031 2.07333 A1 1.99228 0.00004 0.00000 0.00043 0.00044 1.99272 A2 1.91906 0.00000 0.00000 0.00031 0.00030 1.91936 A3 1.88308 -0.00002 0.00000 -0.00022 -0.00022 1.88286 A4 1.91500 -0.00003 0.00000 -0.00111 -0.00110 1.91389 A5 1.90290 0.00000 0.00000 0.00048 0.00047 1.90337 A6 1.84543 0.00001 0.00000 0.00011 0.00012 1.84555 A7 1.86460 -0.00002 0.00000 -0.00020 -0.00021 1.86439 A8 2.02656 0.00000 0.00000 -0.00013 -0.00012 2.02643 A9 2.07607 0.00001 0.00000 0.00014 0.00014 2.07621 A10 1.52880 0.00001 0.00000 0.00092 0.00092 1.52973 A11 1.80171 0.00002 0.00000 -0.00018 -0.00017 1.80154 A12 2.04243 -0.00002 0.00000 -0.00031 -0.00030 2.04213 A13 1.16488 0.00000 0.00000 -0.00008 -0.00009 1.16479 A14 2.00601 -0.00001 0.00000 -0.00053 -0.00053 2.00548 A15 2.15553 0.00000 0.00000 0.00039 0.00038 2.15591 A16 2.18920 -0.00001 0.00000 -0.00114 -0.00113 2.18807 A17 1.39339 0.00001 0.00000 0.00118 0.00118 1.39457 A18 2.12144 0.00001 0.00000 0.00014 0.00015 2.12158 A19 1.97731 -0.00001 0.00000 0.00014 0.00014 1.97745 A20 1.91142 0.00000 0.00000 -0.00065 -0.00066 1.91076 A21 1.91147 0.00001 0.00000 0.00009 0.00008 1.91156 A22 1.89099 0.00001 0.00000 0.00018 0.00018 1.89117 A23 1.92206 0.00001 0.00000 0.00006 0.00006 1.92212 A24 1.84585 -0.00001 0.00000 0.00018 0.00018 1.84603 A25 2.33891 0.00003 0.00000 0.00625 0.00623 2.34515 A26 2.03548 0.00002 0.00000 0.00145 0.00144 2.03692 A27 1.83743 0.00000 0.00000 -0.00053 -0.00054 1.83690 A28 1.79700 0.00001 0.00000 0.00089 0.00090 1.79789 A29 1.54506 0.00000 0.00000 -0.00006 -0.00005 1.54501 A30 1.89850 -0.00001 0.00000 -0.00006 -0.00006 1.89844 A31 2.31212 0.00001 0.00000 -0.00008 -0.00008 2.31205 A32 1.95413 0.00000 0.00000 0.00008 0.00008 1.95421 A33 1.73965 0.00000 0.00000 0.00047 0.00047 1.74012 A34 1.79992 0.00000 0.00000 0.00340 0.00340 1.80333 A35 1.11959 0.00001 0.00000 -0.00368 -0.00368 1.11591 A36 1.92862 0.00000 0.00000 -0.00006 -0.00006 1.92856 A37 2.35506 0.00001 0.00000 0.00018 0.00018 2.35524 A38 1.99054 0.00000 0.00000 -0.00023 -0.00022 1.99031 A39 2.15758 -0.00005 0.00000 -0.00035 -0.00035 2.15723 A40 2.12401 0.00003 0.00000 0.00001 0.00001 2.12402 A41 2.00150 0.00002 0.00000 0.00034 0.00034 2.00184 A42 1.99624 0.00002 0.00000 0.00030 0.00030 1.99654 A43 1.93115 -0.00001 0.00000 -0.00004 -0.00004 1.93111 A44 1.89574 -0.00001 0.00000 -0.00018 -0.00018 1.89557 A45 1.90866 -0.00001 0.00000 -0.00013 -0.00013 1.90854 A46 1.89239 0.00000 0.00000 0.00003 0.00003 1.89242 A47 1.83198 0.00000 0.00000 -0.00002 -0.00002 1.83196 A48 1.86818 0.00001 0.00000 0.00018 0.00017 1.86835 A49 1.86446 0.00000 0.00000 0.00000 -0.00001 1.86445 A50 1.85978 0.00000 0.00000 0.00016 0.00015 1.85993 A51 1.88913 0.00000 0.00000 -0.00017 -0.00017 1.88897 A52 1.90011 -0.00001 0.00000 0.00039 0.00038 1.90050 A53 1.89028 0.00000 0.00000 -0.00008 -0.00008 1.89019 A54 1.88592 0.00000 0.00000 0.00030 0.00031 1.88624 A55 2.03145 0.00000 0.00000 -0.00055 -0.00055 2.03090 A56 0.95658 -0.00003 0.00000 -0.00714 -0.00711 0.94947 A57 1.90835 -0.00002 0.00000 -0.00583 -0.00585 1.90249 A58 1.62296 0.00000 0.00000 -0.00565 -0.00567 1.61729 D1 -1.32530 0.00000 0.00000 -0.00076 -0.00076 -1.32606 D2 -2.99572 0.00000 0.00000 -0.00168 -0.00168 -2.99741 D3 0.70181 0.00001 0.00000 -0.00105 -0.00106 0.70075 D4 0.83532 -0.00001 0.00000 -0.00166 -0.00167 0.83365 D5 -0.83511 -0.00001 0.00000 -0.00258 -0.00259 -0.83770 D6 2.86242 0.00000 0.00000 -0.00195 -0.00196 2.86046 D7 2.83999 -0.00001 0.00000 -0.00149 -0.00149 2.83850 D8 1.16956 -0.00001 0.00000 -0.00241 -0.00241 1.16715 D9 -1.41609 0.00000 0.00000 -0.00178 -0.00178 -1.41788 D10 -0.63323 0.00001 0.00000 0.00235 0.00235 -0.63088 D11 1.47991 0.00001 0.00000 0.00221 0.00221 1.48212 D12 -2.78647 0.00000 0.00000 0.00211 0.00210 -2.78437 D13 -2.79603 0.00000 0.00000 0.00249 0.00250 -2.79353 D14 -0.68289 0.00000 0.00000 0.00235 0.00237 -0.68053 D15 1.33391 0.00000 0.00000 0.00224 0.00226 1.33617 D16 1.47366 0.00000 0.00000 0.00270 0.00271 1.47637 D17 -2.69638 0.00001 0.00000 0.00256 0.00257 -2.69381 D18 -0.67957 0.00000 0.00000 0.00246 0.00246 -0.67712 D19 -1.35601 -0.00002 0.00000 0.00753 0.00755 -1.34846 D20 0.84896 0.00001 0.00000 0.00752 0.00753 0.85649 D21 2.89869 0.00000 0.00000 0.00758 0.00760 2.90629 D22 1.03454 -0.00001 0.00000 -0.00339 -0.00339 1.03114 D23 -0.95350 0.00000 0.00000 -0.00348 -0.00348 -0.95699 D24 -2.91193 0.00000 0.00000 -0.00361 -0.00361 -2.91554 D25 3.06935 -0.00001 0.00000 -0.00325 -0.00325 3.06610 D26 1.08131 0.00001 0.00000 -0.00334 -0.00334 1.07797 D27 -0.87711 0.00000 0.00000 -0.00347 -0.00347 -0.88059 D28 -1.16812 -0.00002 0.00000 -0.00336 -0.00336 -1.17148 D29 3.12703 -0.00001 0.00000 -0.00345 -0.00345 3.12358 D30 1.16860 -0.00001 0.00000 -0.00358 -0.00358 1.16503 D31 -0.40451 0.00000 0.00000 -0.00040 -0.00040 -0.40491 D32 -2.56925 0.00000 0.00000 -0.00043 -0.00043 -2.56968 D33 1.71176 0.00000 0.00000 -0.00029 -0.00029 1.71147 D34 1.65561 -0.00001 0.00000 -0.00071 -0.00071 1.65490 D35 -0.50912 -0.00001 0.00000 -0.00074 -0.00075 -0.50987 D36 -2.51130 0.00000 0.00000 -0.00060 -0.00060 -2.51191 D37 -2.98521 0.00000 0.00000 0.00018 0.00018 -2.98503 D38 1.13324 0.00000 0.00000 0.00014 0.00014 1.13339 D39 -0.86894 0.00001 0.00000 0.00029 0.00029 -0.86865 D40 1.35381 0.00000 0.00000 -0.00099 -0.00099 1.35282 D41 -0.77081 0.00001 0.00000 -0.00039 -0.00038 -0.77119 D42 -2.78197 0.00001 0.00000 -0.00073 -0.00073 -2.78270 D43 -2.83953 0.00000 0.00000 -0.00217 -0.00217 -2.84170 D44 1.31904 0.00000 0.00000 -0.00157 -0.00156 1.31747 D45 -0.69212 0.00000 0.00000 -0.00191 -0.00191 -0.69404 D46 0.32386 -0.00002 0.00000 -0.00232 -0.00233 0.32153 D47 -1.80076 -0.00001 0.00000 -0.00172 -0.00172 -1.80248 D48 2.47126 -0.00002 0.00000 -0.00207 -0.00206 2.46920 D49 -1.31476 0.00001 0.00000 -0.00307 -0.00307 -1.31783 D50 0.67256 0.00000 0.00000 -0.00199 -0.00199 0.67057 D51 2.60305 0.00000 0.00000 -0.00395 -0.00396 2.59909 D52 3.13730 0.00002 0.00000 -0.00265 -0.00265 3.13465 D53 -1.15857 0.00001 0.00000 -0.00157 -0.00156 -1.16014 D54 0.77192 0.00001 0.00000 -0.00353 -0.00353 0.76839 D55 1.01399 0.00000 0.00000 -0.00342 -0.00343 1.01056 D56 3.00130 -0.00001 0.00000 -0.00234 -0.00234 2.99896 D57 -1.35139 -0.00001 0.00000 -0.00431 -0.00431 -1.35570 D58 -0.03154 0.00001 0.00000 0.00083 0.00083 -0.03070 D59 3.12612 0.00001 0.00000 0.00023 0.00023 3.12635 D60 -0.95912 0.00000 0.00000 0.00009 0.00010 -0.95902 D61 2.19853 0.00000 0.00000 -0.00051 -0.00050 2.19803 D62 3.13324 -0.00001 0.00000 0.00068 0.00068 3.13392 D63 0.00771 -0.00001 0.00000 0.00008 0.00008 0.00779 D64 0.35589 0.00002 0.00000 -0.00373 -0.00373 0.35215 D65 2.52047 0.00000 0.00000 -0.00386 -0.00386 2.51662 D66 -1.70234 0.00001 0.00000 -0.00360 -0.00360 -1.70594 D67 -0.50822 -0.00001 0.00000 -0.00696 -0.00698 -0.51519 D68 0.88169 -0.00002 0.00000 -0.01331 -0.01330 0.86839 D69 -0.05620 -0.00001 0.00000 0.00357 0.00356 -0.05264 D70 -2.00491 0.00000 0.00000 0.00505 0.00503 -1.99988 D71 0.06730 -0.00001 0.00000 0.00294 0.00294 0.07024 D72 -1.81840 0.00000 0.00000 -0.00103 -0.00103 -1.81943 D73 1.16598 0.00000 0.00000 -0.00196 -0.00196 1.16402 D74 1.98333 -0.00001 0.00000 0.00368 0.00368 1.98701 D75 0.09763 0.00000 0.00000 -0.00029 -0.00029 0.09734 D76 3.08201 0.00000 0.00000 -0.00122 -0.00121 3.08079 D77 -1.71907 -0.00001 0.00000 0.00358 0.00358 -1.71548 D78 2.67842 0.00000 0.00000 -0.00038 -0.00038 2.67803 D79 -0.62039 0.00000 0.00000 -0.00131 -0.00131 -0.62170 D80 1.84987 0.00000 0.00000 0.00356 0.00355 1.85342 D81 -0.09328 0.00000 0.00000 0.00378 0.00377 -0.08951 D82 -2.79813 0.00000 0.00000 0.00390 0.00389 -2.79424 D83 -1.90586 0.00000 0.00000 -0.00535 -0.00536 -1.91121 D84 -0.06018 0.00000 0.00000 -0.00330 -0.00330 -0.06348 D85 -3.08010 -0.00001 0.00000 -0.00262 -0.00262 -3.08272 D86 0.05663 0.00000 0.00000 0.00058 0.00058 0.05721 D87 2.23333 0.00000 0.00000 0.00065 0.00065 2.23399 D88 -2.06148 0.00000 0.00000 0.00058 0.00058 -2.06090 D89 -3.10000 0.00000 0.00000 0.00114 0.00114 -3.09886 D90 -0.92330 0.00000 0.00000 0.00121 0.00121 -0.92208 D91 1.06507 0.00000 0.00000 0.00114 0.00114 1.06621 D92 0.05583 -0.00001 0.00000 -0.00565 -0.00565 0.05018 D93 2.08553 -0.00001 0.00000 -0.00575 -0.00575 2.07978 D94 -1.97426 -0.00001 0.00000 -0.00629 -0.00629 -1.98055 D95 0.00142 0.00001 0.00000 0.00549 0.00549 0.00691 D96 -2.02751 0.00001 0.00000 0.00565 0.00565 -2.02187 D97 2.04098 0.00001 0.00000 0.00618 0.00617 2.04715 D98 0.63412 0.00002 0.00000 0.00730 0.00727 0.64139 D99 1.56977 0.00000 0.00000 -0.00151 -0.00148 1.56829 D100 -1.37914 0.00002 0.00000 0.00675 0.00672 -1.37242 D101 -0.44349 -0.00001 0.00000 -0.00206 -0.00203 -0.44552 D102 2.77399 0.00002 0.00000 0.00700 0.00697 2.78095 D103 -2.57354 -0.00001 0.00000 -0.00181 -0.00179 -2.57533 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.023198 0.001800 NO RMS Displacement 0.003504 0.001200 NO Predicted change in Energy=-8.885486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777500 -0.494932 1.405739 2 6 0 0.982262 -1.137202 0.075295 3 6 0 1.786136 1.599226 0.391540 4 6 0 0.800858 1.042160 1.373200 5 1 0 -0.175730 -0.844219 1.852304 6 1 0 1.580778 -0.856440 2.087205 7 1 0 -0.212404 1.423760 1.108493 8 1 0 1.013094 1.430741 2.388529 9 6 0 -0.885925 -0.929476 -1.017974 10 6 0 -1.115217 0.439878 -1.093248 11 1 0 2.041718 2.647175 0.542674 12 1 0 0.834190 -2.210626 0.035813 13 6 0 2.305334 0.890924 -0.615809 14 6 0 1.992838 -0.556378 -0.861093 15 1 0 1.671499 -0.689925 -1.916133 16 1 0 2.939215 -1.141824 -0.771688 17 1 0 3.009085 1.330067 -1.320671 18 8 0 -1.831556 -1.500351 -0.141894 19 8 0 -2.106452 0.817048 -0.196485 20 6 0 -2.596056 -0.406283 0.431145 21 1 0 -0.635473 1.257579 -1.578839 22 1 0 -0.516766 -1.641865 -1.729174 23 1 0 -3.648910 -0.539609 0.151348 24 1 0 -2.381175 -0.347213 1.505431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491482 0.000000 3 C 2.536029 2.869540 0.000000 4 C 1.537614 2.543047 1.498249 0.000000 5 H 1.109084 2.141155 3.457336 2.177543 0.000000 6 H 1.113706 2.117742 2.991278 2.173192 1.772188 7 H 2.179367 3.008862 2.130487 1.114625 2.387117 8 H 2.174764 3.456347 2.148010 1.107670 2.622267 9 C 2.971564 2.174513 3.939667 3.528499 2.958064 10 C 3.271266 2.872646 3.459268 3.180795 3.347808 11 H 3.495135 3.957575 1.089203 2.192163 4.338437 12 H 2.196251 1.084308 3.943059 3.517149 2.487297 13 C 2.888170 2.518221 1.336417 2.498495 3.906146 14 C 2.572810 1.495140 2.501688 2.994697 3.485408 15 H 3.445590 2.154273 3.252493 3.818095 4.199665 16 H 3.135709 2.132385 3.193125 3.734020 4.083722 17 H 3.967859 3.484846 2.121254 3.495154 4.993830 18 O 3.195811 2.845456 4.793707 3.960995 2.673780 19 O 3.550435 3.665121 4.013704 3.311652 3.268797 20 C 3.512629 3.669500 4.819465 3.811100 2.840679 21 H 3.738380 3.329895 3.140590 3.289983 4.049896 22 H 3.580259 2.399557 4.506158 4.308695 3.685042 23 H 4.600934 4.670188 5.845685 4.878048 3.879307 24 H 3.163697 3.739261 4.732426 3.474648 2.287209 6 7 8 9 10 6 H 0.000000 7 H 3.061486 0.000000 8 H 2.375765 1.772114 0.000000 9 C 3.966371 3.242408 4.558636 0.000000 10 C 4.366248 2.575026 4.199321 1.390457 0.000000 11 H 3.856600 2.626397 2.438229 4.878438 4.185050 12 H 2.568934 3.931255 4.338990 2.389688 3.478526 13 C 3.299173 3.097764 3.314715 3.695907 3.483040 14 C 2.992038 3.558555 3.933012 2.907076 3.272068 15 H 4.007827 4.143081 4.843639 2.721120 3.117593 16 H 3.178060 4.477723 4.507217 3.838938 4.363898 17 H 4.293541 4.035791 4.213346 4.513122 4.225403 18 O 4.126443 3.568689 4.804829 1.409834 2.276555 19 O 4.648814 2.378757 4.097620 2.283610 1.388880 20 C 4.515653 3.080528 4.497997 2.301787 2.287498 21 H 4.777104 2.725501 4.299740 2.271675 1.065171 22 H 4.425080 4.188442 5.360677 1.072186 2.257477 23 H 5.585478 4.071918 5.533673 3.025458 2.987978 24 H 4.036687 2.827980 3.932181 2.990380 2.995879 11 12 13 14 15 11 H 0.000000 12 H 5.031230 0.000000 13 C 2.120376 3.494065 0.000000 14 C 3.497957 2.209852 1.500833 0.000000 15 H 4.161614 2.612224 2.142819 1.110947 0.000000 16 H 4.109692 2.495100 2.134986 1.116409 1.766655 17 H 2.478433 4.371124 1.088551 2.191494 2.494810 18 O 5.716018 2.764467 4.801734 4.004289 4.009503 19 O 4.593804 4.227073 4.432285 4.374035 4.416002 20 C 5.553827 3.895963 5.177112 4.769734 4.878750 21 H 3.687702 4.098226 3.116121 3.273166 3.037871 22 H 5.486620 2.294286 3.952069 2.868790 2.393668 23 H 6.533910 4.785795 6.171546 5.731897 5.709977 24 H 5.427268 3.996330 5.291125 4.977567 5.314952 16 17 18 19 20 16 H 0.000000 17 H 2.533083 0.000000 18 O 4.825499 5.729973 0.000000 19 O 5.443050 5.262671 2.334284 0.000000 20 C 5.712009 6.123837 1.452521 1.459510 0.000000 21 H 4.380299 3.654409 3.331907 2.066095 3.263795 22 H 3.620859 4.629350 2.065952 3.304919 3.243006 23 H 6.679674 7.070462 2.076485 2.083430 1.097526 24 H 5.841508 6.313083 2.084583 2.080263 1.097157 21 22 23 24 21 H 0.000000 22 H 2.905765 0.000000 23 H 3.912063 3.815975 0.000000 24 H 3.890444 3.951558 1.864862 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723204 0.232006 1.496924 2 6 0 0.710501 -1.066363 0.763032 3 6 0 2.161738 1.123203 -0.391945 4 6 0 1.114202 1.440963 0.631015 5 1 0 -0.266106 0.412449 1.964656 6 1 0 1.444264 0.140759 2.340778 7 1 0 0.212137 1.826303 0.101694 8 1 0 1.456801 2.268121 1.283218 9 6 0 -1.097762 -1.089006 -0.444519 10 6 0 -0.993931 0.018191 -1.279208 11 1 0 2.668101 1.990044 -0.814492 12 1 0 0.307027 -1.915714 1.302973 13 6 0 2.451846 -0.119133 -0.790001 14 6 0 1.790216 -1.345620 -0.232797 15 1 0 1.401473 -1.965991 -1.068393 16 1 0 2.570908 -1.976652 0.255759 17 1 0 3.209831 -0.315079 -1.546313 18 8 0 -2.114679 -0.849715 0.502186 19 8 0 -1.826143 1.039137 -0.838660 20 6 0 -2.568395 0.515798 0.303859 21 1 0 -0.352751 0.297322 -2.082676 22 1 0 -0.941493 -2.136897 -0.609100 23 1 0 -3.633357 0.488818 0.039867 24 1 0 -2.299977 1.110905 1.185648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9200637 0.8650706 0.8049588 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.2273743798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000744 0.000093 0.000018 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0389 S= 0.6353 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.403384415475E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0392 S= 0.6354 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0392, after 0.7541 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022408 0.000101425 0.000032117 2 6 -0.000050989 0.000004483 -0.000008758 3 6 -0.000003588 -0.000076296 -0.000079519 4 6 0.000042448 -0.000083546 -0.000107677 5 1 0.000043963 -0.000013545 -0.000031493 6 1 -0.000005526 0.000027756 0.000003017 7 1 0.000047328 -0.000029033 0.000028433 8 1 0.000000186 -0.000010447 -0.000016602 9 6 0.000064724 0.000134780 -0.000019545 10 6 -0.000002981 -0.000108379 -0.000014462 11 1 0.000020801 0.000002110 0.000006425 12 1 -0.000016325 0.000001567 -0.000006481 13 6 -0.000098139 0.000161434 0.000186351 14 6 0.000026064 -0.000074396 -0.000003364 15 1 0.000000027 -0.000013404 -0.000007275 16 1 0.000004786 -0.000006114 -0.000002124 17 1 0.000003871 0.000002115 0.000005730 18 8 -0.000004961 -0.000023097 0.000007453 19 8 -0.000013098 0.000004990 -0.000021373 20 6 -0.000054907 0.000013372 0.000021119 21 1 0.000017468 -0.000019934 -0.000015560 22 1 -0.000010997 0.000010707 0.000001698 23 1 -0.000006891 0.000009695 0.000003050 24 1 0.000019142 -0.000016243 0.000038841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186351 RMS 0.000049456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198686 RMS 0.000023047 Search for a saddle point. Step number 65 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 57 58 59 60 61 62 63 64 65 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 0 0 0 0 0 0 0 0 0 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 --- -0.05908 0.00018 0.00053 0.00125 0.00206 Eigenvalues --- 0.00570 0.00664 0.00807 0.00977 0.01182 Eigenvalues --- 0.01325 0.01414 0.01601 0.01697 0.02017 Eigenvalues --- 0.02134 0.02515 0.02682 0.02933 0.02952 Eigenvalues --- 0.03071 0.03268 0.03301 0.03606 0.03778 Eigenvalues --- 0.03926 0.04207 0.04371 0.04566 0.04917 Eigenvalues --- 0.05008 0.05541 0.05974 0.06316 0.06958 Eigenvalues --- 0.07447 0.08055 0.09684 0.10143 0.10610 Eigenvalues --- 0.12651 0.14603 0.19514 0.20040 0.22318 Eigenvalues --- 0.23255 0.23533 0.24047 0.25022 0.25216 Eigenvalues --- 0.25576 0.26119 0.26195 0.26449 0.26523 Eigenvalues --- 0.27463 0.28388 0.28913 0.30367 0.31570 Eigenvalues --- 0.33225 0.33311 0.35228 0.39837 0.45733 Eigenvalues --- 0.58724 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D77 1 -0.82150 -0.16839 -0.13181 0.11774 -0.11168 D79 R14 D6 A57 A27 1 -0.11150 -0.10506 0.09216 -0.08902 0.08726 RFO step: Lambda0=2.401750458D-09 Lambda=-8.08422499D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00228765 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81849 -0.00001 0.00000 0.00002 0.00002 2.81851 R2 2.90567 -0.00009 0.00000 -0.00032 -0.00032 2.90535 R3 2.09587 -0.00004 0.00000 -0.00015 -0.00014 2.09572 R4 2.10460 -0.00001 0.00000 0.00000 0.00000 2.10460 R5 4.10923 -0.00002 0.00000 0.00014 0.00014 4.10937 R6 2.04905 0.00000 0.00000 -0.00004 -0.00004 2.04901 R7 2.82541 -0.00002 0.00000 0.00000 0.00000 2.82540 R8 2.83128 -0.00008 0.00000 -0.00020 -0.00020 2.83108 R9 6.53707 0.00001 0.00000 -0.00087 -0.00087 6.53620 R10 2.05829 0.00001 0.00000 0.00004 0.00004 2.05834 R11 2.52546 -0.00020 0.00000 -0.00025 -0.00025 2.52522 R12 2.10634 -0.00004 0.00000 -0.00017 -0.00017 2.10617 R13 2.09319 -0.00002 0.00000 0.00002 0.00002 2.09321 R14 4.32220 0.00000 0.00000 0.00026 0.00026 4.32246 R15 5.34411 0.00000 0.00000 -0.01953 -0.01953 5.32457 R16 2.62758 -0.00010 0.00000 -0.00031 -0.00031 2.62727 R17 2.66420 0.00004 0.00000 0.00018 0.00018 2.66438 R18 2.02614 -0.00001 0.00000 -0.00002 -0.00002 2.02611 R19 2.62460 0.00003 0.00000 0.00005 0.00005 2.62465 R20 2.01288 0.00000 0.00000 0.00000 0.00000 2.01288 R21 2.83616 0.00006 0.00000 0.00028 0.00028 2.83644 R22 2.05706 0.00000 0.00000 0.00002 0.00002 2.05709 R23 2.09939 0.00001 0.00000 -0.00002 -0.00002 2.09936 R24 2.10971 0.00001 0.00000 -0.00001 -0.00001 2.10970 R25 2.74487 0.00001 0.00000 0.00008 0.00008 2.74494 R26 2.75807 0.00000 0.00000 0.00009 0.00009 2.75816 R27 2.07402 0.00000 0.00000 -0.00004 -0.00004 2.07399 R28 2.07333 0.00003 0.00000 0.00016 0.00016 2.07349 A1 1.99272 -0.00001 0.00000 -0.00024 -0.00024 1.99248 A2 1.91936 -0.00001 0.00000 -0.00018 -0.00019 1.91917 A3 1.88286 0.00001 0.00000 0.00017 0.00018 1.88304 A4 1.91389 0.00002 0.00000 0.00051 0.00052 1.91441 A5 1.90337 -0.00001 0.00000 -0.00020 -0.00020 1.90317 A6 1.84555 -0.00001 0.00000 -0.00006 -0.00006 1.84549 A7 1.86439 0.00001 0.00000 -0.00005 -0.00005 1.86434 A8 2.02643 0.00001 0.00000 0.00015 0.00015 2.02659 A9 2.07621 -0.00002 0.00000 -0.00034 -0.00034 2.07588 A10 1.52973 -0.00001 0.00000 -0.00036 -0.00036 1.52936 A11 1.80154 0.00001 0.00000 0.00050 0.00051 1.80205 A12 2.04213 0.00001 0.00000 0.00015 0.00015 2.04228 A13 1.16479 0.00000 0.00000 0.00106 0.00106 1.16585 A14 2.00548 0.00001 0.00000 0.00026 0.00026 2.00574 A15 2.15591 0.00000 0.00000 -0.00023 -0.00023 2.15569 A16 2.18807 0.00001 0.00000 -0.00017 -0.00017 2.18790 A17 1.39457 0.00000 0.00000 -0.00069 -0.00069 1.39388 A18 2.12158 -0.00001 0.00000 -0.00002 -0.00002 2.12156 A19 1.97745 0.00003 0.00000 0.00008 0.00008 1.97753 A20 1.91076 -0.00001 0.00000 0.00017 0.00018 1.91094 A21 1.91156 -0.00001 0.00000 -0.00008 -0.00008 1.91147 A22 1.89117 0.00001 0.00000 0.00001 0.00001 1.89118 A23 1.92212 -0.00002 0.00000 -0.00011 -0.00011 1.92202 A24 1.84603 0.00000 0.00000 -0.00008 -0.00008 1.84594 A25 2.34515 0.00001 0.00000 -0.00501 -0.00502 2.34012 A26 2.03692 0.00001 0.00000 0.00218 0.00217 2.03909 A27 1.83690 0.00002 0.00000 0.00071 0.00071 1.83761 A28 1.79789 -0.00002 0.00000 -0.00021 -0.00021 1.79768 A29 1.54501 0.00000 0.00000 -0.00030 -0.00030 1.54471 A30 1.89844 0.00001 0.00000 -0.00002 -0.00002 1.89842 A31 2.31205 0.00000 0.00000 -0.00005 -0.00005 2.31200 A32 1.95421 0.00000 0.00000 -0.00007 -0.00007 1.95413 A33 1.74012 -0.00001 0.00000 -0.00022 -0.00022 1.73989 A34 1.80333 -0.00001 0.00000 -0.00243 -0.00243 1.80090 A35 1.11591 0.00001 0.00000 0.00217 0.00217 1.11808 A36 1.92856 0.00001 0.00000 0.00009 0.00009 1.92865 A37 2.35524 -0.00001 0.00000 -0.00026 -0.00026 2.35498 A38 1.99031 0.00000 0.00000 0.00019 0.00019 1.99051 A39 2.15723 0.00004 0.00000 0.00015 0.00015 2.15738 A40 2.12402 -0.00002 0.00000 0.00000 0.00000 2.12403 A41 2.00184 -0.00001 0.00000 -0.00015 -0.00015 2.00168 A42 1.99654 -0.00004 0.00000 -0.00024 -0.00024 1.99630 A43 1.93111 0.00001 0.00000 0.00002 0.00002 1.93113 A44 1.89557 0.00001 0.00000 0.00006 0.00006 1.89562 A45 1.90854 0.00002 0.00000 0.00017 0.00017 1.90870 A46 1.89242 0.00002 0.00000 -0.00001 -0.00001 1.89241 A47 1.83196 -0.00001 0.00000 0.00002 0.00002 1.83199 A48 1.86835 0.00000 0.00000 0.00000 -0.00001 1.86835 A49 1.86445 0.00001 0.00000 0.00003 0.00003 1.86448 A50 1.85993 -0.00003 0.00000 -0.00012 -0.00012 1.85981 A51 1.88897 0.00001 0.00000 0.00014 0.00014 1.88911 A52 1.90050 -0.00001 0.00000 -0.00017 -0.00017 1.90033 A53 1.89019 0.00000 0.00000 -0.00007 -0.00007 1.89012 A54 1.88624 0.00001 0.00000 0.00011 0.00011 1.88634 A55 2.03090 0.00001 0.00000 0.00010 0.00010 2.03100 A56 0.94947 -0.00003 0.00000 0.00322 0.00322 0.95269 A57 1.90249 0.00000 0.00000 0.00095 0.00094 1.90343 A58 1.61729 0.00000 0.00000 0.00270 0.00270 1.61999 D1 -1.32606 0.00000 0.00000 0.00103 0.00103 -1.32503 D2 -2.99741 0.00000 0.00000 0.00143 0.00142 -2.99598 D3 0.70075 0.00001 0.00000 0.00144 0.00143 0.70218 D4 0.83365 0.00002 0.00000 0.00138 0.00138 0.83504 D5 -0.83770 0.00001 0.00000 0.00178 0.00178 -0.83591 D6 2.86046 0.00002 0.00000 0.00179 0.00179 2.86225 D7 2.83850 0.00001 0.00000 0.00131 0.00131 2.83981 D8 1.16715 0.00001 0.00000 0.00171 0.00171 1.16886 D9 -1.41788 0.00002 0.00000 0.00172 0.00172 -1.41616 D10 -0.63088 -0.00001 0.00000 -0.00096 -0.00096 -0.63184 D11 1.48212 0.00001 0.00000 -0.00077 -0.00077 1.48135 D12 -2.78437 0.00000 0.00000 -0.00082 -0.00082 -2.78518 D13 -2.79353 -0.00001 0.00000 -0.00095 -0.00094 -2.79447 D14 -0.68053 0.00001 0.00000 -0.00076 -0.00075 -0.68128 D15 1.33617 0.00000 0.00000 -0.00080 -0.00080 1.33537 D16 1.47637 0.00000 0.00000 -0.00104 -0.00104 1.47533 D17 -2.69381 0.00002 0.00000 -0.00085 -0.00085 -2.69466 D18 -0.67712 0.00000 0.00000 -0.00090 -0.00089 -0.67801 D19 -1.34846 0.00000 0.00000 -0.00534 -0.00534 -1.35380 D20 0.85649 0.00000 0.00000 -0.00541 -0.00541 0.85108 D21 2.90629 -0.00001 0.00000 -0.00543 -0.00542 2.90087 D22 1.03114 -0.00001 0.00000 0.00329 0.00329 1.03443 D23 -0.95699 -0.00002 0.00000 0.00313 0.00313 -0.95385 D24 -2.91554 -0.00001 0.00000 0.00330 0.00330 -2.91224 D25 3.06610 0.00000 0.00000 0.00333 0.00333 3.06943 D26 1.07797 -0.00001 0.00000 0.00317 0.00317 1.08114 D27 -0.88059 0.00000 0.00000 0.00333 0.00333 -0.87725 D28 -1.17148 0.00000 0.00000 0.00343 0.00343 -1.16804 D29 3.12358 0.00000 0.00000 0.00328 0.00328 3.12686 D30 1.16503 0.00000 0.00000 0.00344 0.00344 1.16846 D31 -0.40491 -0.00001 0.00000 -0.00127 -0.00127 -0.40618 D32 -2.56968 -0.00001 0.00000 -0.00133 -0.00133 -2.57100 D33 1.71147 -0.00001 0.00000 -0.00140 -0.00140 1.71007 D34 1.65490 0.00000 0.00000 -0.00114 -0.00114 1.65375 D35 -0.50987 0.00000 0.00000 -0.00120 -0.00120 -0.51107 D36 -2.51191 0.00000 0.00000 -0.00127 -0.00128 -2.51318 D37 -2.98503 0.00000 0.00000 -0.00126 -0.00125 -2.98629 D38 1.13339 0.00000 0.00000 -0.00132 -0.00131 1.13207 D39 -0.86865 0.00000 0.00000 -0.00139 -0.00139 -0.87004 D40 1.35282 0.00000 0.00000 0.00057 0.00057 1.35339 D41 -0.77119 -0.00001 0.00000 0.00029 0.00029 -0.77090 D42 -2.78270 0.00000 0.00000 0.00044 0.00044 -2.78226 D43 -2.84170 0.00001 0.00000 0.00063 0.00063 -2.84107 D44 1.31747 0.00000 0.00000 0.00035 0.00035 1.31782 D45 -0.69404 0.00001 0.00000 0.00050 0.00050 -0.69354 D46 0.32153 0.00000 0.00000 0.00031 0.00031 0.32184 D47 -1.80248 -0.00002 0.00000 0.00003 0.00002 -1.80246 D48 2.46920 -0.00001 0.00000 0.00017 0.00017 2.46937 D49 -1.31783 0.00002 0.00000 0.00367 0.00367 -1.31416 D50 0.67057 0.00002 0.00000 0.00298 0.00298 0.67355 D51 2.59909 0.00002 0.00000 0.00440 0.00440 2.60349 D52 3.13465 0.00000 0.00000 0.00265 0.00265 3.13730 D53 -1.16014 0.00000 0.00000 0.00196 0.00196 -1.15818 D54 0.76839 0.00001 0.00000 0.00338 0.00337 0.77176 D55 1.01056 0.00001 0.00000 0.00321 0.00321 1.01377 D56 2.99896 0.00001 0.00000 0.00253 0.00253 3.00149 D57 -1.35570 0.00002 0.00000 0.00394 0.00394 -1.35176 D58 -0.03070 0.00001 0.00000 -0.00015 -0.00015 -0.03085 D59 3.12635 0.00001 0.00000 0.00012 0.00011 3.12646 D60 -0.95902 0.00000 0.00000 -0.00114 -0.00114 -0.96016 D61 2.19803 0.00001 0.00000 -0.00087 -0.00087 2.19716 D62 3.13392 -0.00001 0.00000 -0.00050 -0.00050 3.13342 D63 0.00779 0.00000 0.00000 -0.00023 -0.00023 0.00756 D64 0.35215 -0.00001 0.00000 0.00165 0.00165 0.35380 D65 2.51662 0.00003 0.00000 0.00186 0.00187 2.51849 D66 -1.70594 0.00001 0.00000 0.00170 0.00171 -1.70423 D67 -0.51519 0.00001 0.00000 0.00449 0.00448 -0.51071 D68 0.86839 0.00000 0.00000 0.00887 0.00887 0.87726 D69 -0.05264 0.00000 0.00000 -0.00159 -0.00160 -0.05424 D70 -1.99988 -0.00001 0.00000 -0.00001 -0.00001 -1.99990 D71 0.07024 0.00000 0.00000 -0.00287 -0.00288 0.06736 D72 -1.81943 0.00002 0.00000 -0.00011 -0.00011 -1.81954 D73 1.16402 0.00001 0.00000 0.00012 0.00012 1.16414 D74 1.98701 -0.00001 0.00000 -0.00280 -0.00280 1.98421 D75 0.09734 0.00000 0.00000 -0.00003 -0.00003 0.09731 D76 3.08079 0.00000 0.00000 0.00020 0.00019 3.08099 D77 -1.71548 -0.00001 0.00000 -0.00313 -0.00313 -1.71861 D78 2.67803 0.00000 0.00000 -0.00036 -0.00036 2.67767 D79 -0.62170 -0.00001 0.00000 -0.00014 -0.00013 -0.62184 D80 1.85342 0.00000 0.00000 -0.00007 -0.00007 1.85335 D81 -0.08951 -0.00001 0.00000 -0.00076 -0.00077 -0.09028 D82 -2.79424 -0.00001 0.00000 -0.00051 -0.00051 -2.79476 D83 -1.91121 0.00002 0.00000 0.00213 0.00213 -1.90908 D84 -0.06348 0.00000 0.00000 0.00080 0.00080 -0.06268 D85 -3.08272 0.00001 0.00000 0.00067 0.00067 -3.08205 D86 0.05721 0.00001 0.00000 0.00066 0.00066 0.05787 D87 2.23399 0.00000 0.00000 0.00065 0.00065 2.23463 D88 -2.06090 0.00001 0.00000 0.00076 0.00076 -2.06015 D89 -3.09886 0.00001 0.00000 0.00041 0.00041 -3.09844 D90 -0.92208 0.00000 0.00000 0.00040 0.00040 -0.92169 D91 1.06621 0.00000 0.00000 0.00051 0.00051 1.06672 D92 0.05018 0.00001 0.00000 0.00123 0.00123 0.05140 D93 2.07978 0.00000 0.00000 0.00115 0.00115 2.08093 D94 -1.98055 0.00001 0.00000 0.00125 0.00125 -1.97930 D95 0.00691 -0.00001 0.00000 -0.00125 -0.00125 0.00567 D96 -2.02187 -0.00001 0.00000 -0.00131 -0.00131 -2.02318 D97 2.04715 -0.00002 0.00000 -0.00146 -0.00146 2.04569 D98 0.64139 0.00000 0.00000 -0.00473 -0.00474 0.63665 D99 1.56829 -0.00003 0.00000 -0.00039 -0.00039 1.56790 D100 -1.37242 0.00003 0.00000 -0.00456 -0.00456 -1.37698 D101 -0.44552 0.00000 0.00000 -0.00022 -0.00022 -0.44574 D102 2.78095 0.00002 0.00000 -0.00461 -0.00462 2.77634 D103 -2.57533 -0.00001 0.00000 -0.00028 -0.00027 -2.57561 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.011668 0.001800 NO RMS Displacement 0.002288 0.001200 NO Predicted change in Energy=-4.031582D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778065 -0.496727 1.405668 2 6 0 0.982726 -1.137931 0.074681 3 6 0 1.783760 1.599116 0.392444 4 6 0 0.799215 1.040238 1.373645 5 1 0 -0.174094 -0.848039 1.852740 6 1 0 1.582502 -0.857120 2.086359 7 1 0 -0.214450 1.420625 1.109115 8 1 0 1.010867 1.428701 2.389150 9 6 0 -0.886053 -0.930365 -1.017748 10 6 0 -1.114659 0.438758 -1.096213 11 1 0 2.038395 2.647232 0.544184 12 1 0 0.834885 -2.211331 0.034232 13 6 0 2.303724 0.891906 -0.615104 14 6 0 1.993155 -0.555846 -0.861080 15 1 0 1.672575 -0.689620 -1.916309 16 1 0 2.940196 -1.140139 -0.771210 17 1 0 3.007050 1.332131 -1.319734 18 8 0 -1.831529 -1.498627 -0.139649 19 8 0 -2.105196 0.818744 -0.199827 20 6 0 -2.594424 -0.402646 0.431973 21 1 0 -0.634680 1.254833 -1.584305 22 1 0 -0.517931 -1.644677 -1.727537 23 1 0 -3.647864 -0.535962 0.154462 24 1 0 -2.377391 -0.341039 1.505771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491493 0.000000 3 C 2.535863 2.869504 0.000000 4 C 1.537445 2.542716 1.498142 0.000000 5 H 1.109009 2.140972 3.457488 2.177718 0.000000 6 H 1.113706 2.117884 2.990476 2.172894 1.772086 7 H 2.179282 3.008237 2.130333 1.114535 2.387770 8 H 2.174559 3.456177 2.147846 1.107678 2.622101 9 C 2.971578 2.174585 3.938885 3.527346 2.958609 10 C 3.273675 2.873320 3.458809 3.181963 3.352139 11 H 3.495006 3.957566 1.089226 2.192259 4.338703 12 H 2.196344 1.084288 3.943118 3.516817 2.486679 13 C 2.887812 2.518150 1.336287 2.498134 3.906053 14 C 2.572563 1.495138 2.501804 2.994490 3.485278 15 H 3.445705 2.154278 3.252847 3.818241 4.200120 16 H 3.134897 2.132422 3.192953 3.733396 4.082797 17 H 3.967481 3.484751 2.121149 3.494857 4.993737 18 O 3.194024 2.845359 4.790558 3.956856 2.672072 19 O 3.552644 3.665951 4.010455 3.310662 3.274195 20 C 3.511498 3.669374 4.814261 3.805976 2.841646 21 H 3.742158 3.330699 3.142439 3.294173 4.055550 22 H 3.579715 2.399323 4.507137 4.308244 3.683916 23 H 4.599555 4.670235 5.841039 4.873123 3.879255 24 H 3.160881 3.738107 4.724286 3.466441 2.287347 6 7 8 9 10 6 H 0.000000 7 H 3.061399 0.000000 8 H 2.375590 1.771992 0.000000 9 C 3.966687 3.240640 4.557461 0.000000 10 C 4.368380 2.576414 4.200667 1.390294 0.000000 11 H 3.855726 2.626599 2.438141 4.877626 4.184496 12 H 2.569833 3.930341 4.338944 2.389386 3.478736 13 C 3.298053 3.097366 3.314389 3.695602 3.481688 14 C 2.991119 3.558317 3.932850 2.907688 3.271549 15 H 4.007183 4.143330 4.843771 2.722489 3.116804 16 H 3.176339 4.477155 4.506564 3.839918 4.363530 17 H 4.292275 4.035492 4.213062 4.512908 4.223336 18 O 4.125803 3.563199 4.800343 1.409930 2.276484 19 O 4.651267 2.377081 4.096914 2.283568 1.388906 20 C 4.515557 3.073616 4.492494 2.301892 2.287579 21 H 4.780169 2.731042 4.304231 2.271401 1.065172 22 H 4.424688 4.187453 5.360036 1.072173 2.257290 23 H 5.584989 4.065456 5.527885 3.026092 2.988544 24 H 4.035366 2.817643 3.923344 2.989907 2.995479 11 12 13 14 15 11 H 0.000000 12 H 5.031314 0.000000 13 C 2.120264 3.494167 0.000000 14 C 3.498074 2.209933 1.500980 0.000000 15 H 4.162023 2.611884 2.143060 1.110934 0.000000 16 H 4.109463 2.495701 2.135104 1.116406 1.766658 17 H 2.478301 4.371229 1.088563 2.191530 2.494836 18 O 5.712450 2.765492 4.800106 4.004685 4.011203 19 O 4.589801 4.228500 4.429039 4.373011 4.415090 20 C 5.547734 3.897396 5.173402 4.768787 4.878940 21 H 3.689793 4.097996 3.115331 3.272174 3.035547 22 H 5.487805 2.292387 3.953921 2.870862 2.397098 23 H 6.528258 4.787103 6.168666 5.731737 5.711285 24 H 5.417894 3.997767 5.284989 4.974917 5.313602 16 17 18 19 20 16 H 0.000000 17 H 2.533272 0.000000 18 O 4.826669 5.728668 0.000000 19 O 5.442397 5.258595 2.334250 0.000000 20 C 5.711704 6.120003 1.452561 1.459557 0.000000 21 H 4.379127 3.652147 3.331819 2.066245 3.263925 22 H 3.623225 4.631758 2.065976 3.304807 3.243138 23 H 6.680152 7.067596 2.076608 2.083404 1.097507 24 H 5.839515 6.306757 2.084559 2.080445 1.097243 21 22 23 24 21 H 0.000000 22 H 2.905392 0.000000 23 H 3.912740 3.816760 0.000000 24 H 3.890041 3.951120 1.864975 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723913 0.229902 1.497886 2 6 0 0.711591 -1.067535 0.762321 3 6 0 2.158720 1.125235 -0.391641 4 6 0 1.111786 1.440140 0.632661 5 1 0 -0.264682 0.408078 1.967816 6 1 0 1.446778 0.138783 2.340208 7 1 0 0.208615 1.824537 0.104733 8 1 0 1.453729 2.267270 1.285257 9 6 0 -1.097819 -1.089954 -0.443646 10 6 0 -0.994427 0.015593 -1.280301 11 1 0 2.663626 1.993198 -0.813686 12 1 0 0.308957 -1.917904 1.301245 13 6 0 2.450206 -0.116177 -0.791131 14 6 0 1.791141 -1.344414 -0.234348 15 1 0 1.402956 -1.965013 -1.070017 16 1 0 2.573300 -1.974291 0.253346 17 1 0 3.207775 -0.310312 -1.548343 18 8 0 -2.113527 -0.848417 0.503930 19 8 0 -1.825563 1.037831 -0.840639 20 6 0 -2.566014 0.517375 0.304422 21 1 0 -0.354033 0.292670 -2.085107 22 1 0 -0.942553 -2.138221 -0.606691 23 1 0 -3.631559 0.491438 0.042767 24 1 0 -2.294772 1.113460 1.184793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9188198 0.8655831 0.8057066 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.2531184193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000143 -0.000143 -0.000205 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.0392 S= 0.6354 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.403388506233E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0390 S= 0.6354 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0390, after 0.7540 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000744 0.000008998 0.000002326 2 6 0.000001113 -0.000003195 0.000003662 3 6 0.000002403 -0.000001729 -0.000012942 4 6 0.000003414 0.000002318 0.000001069 5 1 0.000002285 0.000006593 -0.000006785 6 1 0.000001240 0.000000710 -0.000002776 7 1 0.000000328 -0.000012226 0.000001855 8 1 -0.000002824 -0.000000779 0.000000387 9 6 -0.000000424 -0.000007149 0.000001548 10 6 -0.000004142 0.000000649 -0.000006036 11 1 -0.000004040 -0.000000262 0.000007856 12 1 -0.000001058 -0.000000210 -0.000000698 13 6 0.000001395 0.000002296 0.000003057 14 6 0.000002560 -0.000003131 0.000005207 15 1 -0.000000856 -0.000000840 -0.000000524 16 1 -0.000000147 -0.000000449 -0.000000179 17 1 0.000001044 0.000000276 0.000000085 18 8 0.000002253 -0.000003150 -0.000002125 19 8 -0.000001181 0.000002926 0.000001035 20 6 -0.000003523 0.000006727 0.000003409 21 1 0.000001461 0.000003404 -0.000000175 22 1 -0.000001548 0.000002119 -0.000001187 23 1 -0.000000125 0.000001094 0.000000353 24 1 0.000001114 -0.000004990 0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012942 RMS 0.000003680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007999 RMS 0.000001775 Search for a saddle point. Step number 66 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 57 58 59 60 61 62 63 64 65 66 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 0 0 0 0 0 0 0 0 0 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 --- -0.05909 0.00011 0.00055 0.00126 0.00208 Eigenvalues --- 0.00569 0.00663 0.00811 0.00977 0.01184 Eigenvalues --- 0.01324 0.01416 0.01602 0.01697 0.02017 Eigenvalues --- 0.02133 0.02514 0.02682 0.02931 0.02952 Eigenvalues --- 0.03069 0.03269 0.03303 0.03605 0.03778 Eigenvalues --- 0.03924 0.04207 0.04369 0.04568 0.04917 Eigenvalues --- 0.05007 0.05540 0.05975 0.06316 0.06958 Eigenvalues --- 0.07446 0.08056 0.09686 0.10143 0.10610 Eigenvalues --- 0.12650 0.14605 0.19513 0.20040 0.22320 Eigenvalues --- 0.23257 0.23534 0.24048 0.25022 0.25216 Eigenvalues --- 0.25576 0.26120 0.26195 0.26449 0.26524 Eigenvalues --- 0.27463 0.28388 0.28914 0.30367 0.31572 Eigenvalues --- 0.33226 0.33314 0.35229 0.39842 0.45732 Eigenvalues --- 0.58767 Eigenvectors required to have negative eigenvalues: R5 R9 D78 D82 D79 1 -0.82157 -0.16883 -0.13167 0.11752 -0.11147 D77 R14 D6 A57 A27 1 -0.11124 -0.10529 0.09223 -0.08865 0.08705 RFO step: Lambda0=4.071440927D-10 Lambda=-1.00824381D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014149 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81851 0.00000 0.00000 0.00001 0.00001 2.81852 R2 2.90535 -0.00001 0.00000 -0.00003 -0.00003 2.90532 R3 2.09572 0.00000 0.00000 -0.00001 -0.00001 2.09571 R4 2.10460 0.00000 0.00000 -0.00001 -0.00001 2.10459 R5 4.10937 0.00000 0.00000 -0.00005 -0.00005 4.10932 R6 2.04901 0.00000 0.00000 0.00000 0.00000 2.04901 R7 2.82540 0.00000 0.00000 0.00000 0.00000 2.82540 R8 2.83108 0.00000 0.00000 0.00002 0.00002 2.83109 R9 6.53620 0.00000 0.00000 0.00001 0.00001 6.53621 R10 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R11 2.52522 0.00000 0.00000 0.00000 0.00000 2.52522 R12 2.10617 0.00000 0.00000 0.00000 0.00000 2.10616 R13 2.09321 0.00000 0.00000 -0.00001 -0.00001 2.09320 R14 4.32246 0.00000 0.00000 -0.00075 -0.00075 4.32171 R15 5.32457 0.00000 0.00000 -0.00135 -0.00135 5.32323 R16 2.62727 0.00001 0.00000 0.00004 0.00004 2.62731 R17 2.66438 0.00000 0.00000 -0.00001 -0.00001 2.66437 R18 2.02611 0.00000 0.00000 0.00000 0.00000 2.02611 R19 2.62465 0.00000 0.00000 0.00000 0.00000 2.62466 R20 2.01288 0.00000 0.00000 0.00001 0.00001 2.01289 R21 2.83644 0.00000 0.00000 0.00001 0.00001 2.83645 R22 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R23 2.09936 0.00000 0.00000 0.00000 0.00000 2.09937 R24 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 R25 2.74494 0.00000 0.00000 0.00001 0.00001 2.74495 R26 2.75816 0.00000 0.00000 -0.00001 -0.00001 2.75816 R27 2.07399 0.00000 0.00000 0.00000 0.00000 2.07398 R28 2.07349 0.00000 0.00000 0.00000 0.00000 2.07349 A1 1.99248 0.00000 0.00000 0.00000 0.00000 1.99248 A2 1.91917 0.00000 0.00000 0.00000 0.00000 1.91917 A3 1.88304 0.00000 0.00000 -0.00002 -0.00002 1.88302 A4 1.91441 0.00000 0.00000 -0.00005 -0.00005 1.91435 A5 1.90317 0.00000 0.00000 0.00003 0.00003 1.90320 A6 1.84549 0.00000 0.00000 0.00006 0.00006 1.84555 A7 1.86434 0.00000 0.00000 -0.00001 -0.00001 1.86433 A8 2.02659 0.00000 0.00000 0.00001 0.00001 2.02660 A9 2.07588 0.00000 0.00000 -0.00003 -0.00003 2.07585 A10 1.52936 0.00000 0.00000 -0.00001 -0.00001 1.52935 A11 1.80205 0.00000 0.00000 0.00005 0.00005 1.80210 A12 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 A13 1.16585 0.00000 0.00000 -0.00001 -0.00001 1.16584 A14 2.00574 0.00000 0.00000 -0.00007 -0.00007 2.00567 A15 2.15569 0.00000 0.00000 0.00000 0.00000 2.15569 A16 2.18790 0.00000 0.00000 -0.00001 -0.00001 2.18789 A17 1.39388 0.00000 0.00000 0.00003 0.00003 1.39391 A18 2.12156 0.00000 0.00000 0.00007 0.00007 2.12162 A19 1.97753 0.00000 0.00000 -0.00003 -0.00003 1.97750 A20 1.91094 0.00000 0.00000 -0.00010 -0.00010 1.91084 A21 1.91147 0.00000 0.00000 0.00003 0.00003 1.91150 A22 1.89118 0.00000 0.00000 0.00004 0.00004 1.89122 A23 1.92202 0.00000 0.00000 0.00003 0.00003 1.92205 A24 1.84594 0.00000 0.00000 0.00002 0.00002 1.84596 A25 2.34012 0.00000 0.00000 -0.00008 -0.00008 2.34005 A26 2.03909 0.00000 0.00000 0.00007 0.00007 2.03916 A27 1.83761 0.00000 0.00000 0.00003 0.00003 1.83763 A28 1.79768 0.00000 0.00000 -0.00004 -0.00004 1.79764 A29 1.54471 0.00000 0.00000 0.00008 0.00008 1.54479 A30 1.89842 0.00000 0.00000 -0.00001 -0.00001 1.89841 A31 2.31200 0.00000 0.00000 -0.00005 -0.00005 2.31195 A32 1.95413 0.00000 0.00000 0.00002 0.00002 1.95415 A33 1.73989 0.00000 0.00000 -0.00002 -0.00002 1.73987 A34 1.80090 0.00000 0.00000 -0.00018 -0.00018 1.80071 A35 1.11808 0.00000 0.00000 0.00016 0.00016 1.11824 A36 1.92865 0.00000 0.00000 -0.00001 -0.00001 1.92864 A37 2.35498 0.00000 0.00000 0.00004 0.00004 2.35501 A38 1.99051 0.00000 0.00000 -0.00003 -0.00003 1.99048 A39 2.15738 0.00000 0.00000 -0.00001 -0.00001 2.15736 A40 2.12403 0.00000 0.00000 0.00001 0.00001 2.12404 A41 2.00168 0.00000 0.00000 0.00000 0.00000 2.00169 A42 1.99630 0.00000 0.00000 0.00001 0.00001 1.99631 A43 1.93113 0.00000 0.00000 -0.00002 -0.00002 1.93111 A44 1.89562 0.00000 0.00000 0.00001 0.00001 1.89563 A45 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A46 1.89241 0.00000 0.00000 0.00001 0.00001 1.89241 A47 1.83199 0.00000 0.00000 0.00000 0.00000 1.83199 A48 1.86835 0.00000 0.00000 0.00000 0.00000 1.86835 A49 1.86448 0.00000 0.00000 0.00001 0.00001 1.86448 A50 1.85981 0.00000 0.00000 0.00000 0.00000 1.85981 A51 1.88911 0.00000 0.00000 0.00000 0.00000 1.88910 A52 1.90033 0.00000 0.00000 -0.00002 -0.00002 1.90031 A53 1.89012 0.00000 0.00000 0.00000 0.00000 1.89012 A54 1.88634 0.00000 0.00000 0.00003 0.00003 1.88637 A55 2.03100 0.00000 0.00000 0.00000 0.00000 2.03100 A56 0.95269 0.00000 0.00000 0.00019 0.00019 0.95288 A57 1.90343 0.00000 0.00000 0.00013 0.00013 1.90356 A58 1.61999 0.00000 0.00000 0.00007 0.00007 1.62006 D1 -1.32503 0.00000 0.00000 0.00006 0.00006 -1.32498 D2 -2.99598 0.00000 0.00000 0.00007 0.00007 -2.99591 D3 0.70218 0.00000 0.00000 0.00010 0.00010 0.70228 D4 0.83504 0.00000 0.00000 -0.00002 -0.00002 0.83501 D5 -0.83591 0.00000 0.00000 -0.00001 -0.00001 -0.83592 D6 2.86225 0.00000 0.00000 0.00002 0.00002 2.86227 D7 2.83981 0.00000 0.00000 0.00004 0.00004 2.83985 D8 1.16886 0.00000 0.00000 0.00005 0.00005 1.16891 D9 -1.41616 0.00000 0.00000 0.00008 0.00008 -1.41608 D10 -0.63184 0.00000 0.00000 -0.00011 -0.00011 -0.63195 D11 1.48135 0.00000 0.00000 -0.00015 -0.00015 1.48121 D12 -2.78518 0.00000 0.00000 -0.00016 -0.00016 -2.78534 D13 -2.79447 0.00000 0.00000 -0.00006 -0.00006 -2.79453 D14 -0.68128 0.00000 0.00000 -0.00009 -0.00009 -0.68137 D15 1.33537 0.00000 0.00000 -0.00011 -0.00011 1.33526 D16 1.47533 0.00000 0.00000 -0.00012 -0.00012 1.47522 D17 -2.69466 0.00000 0.00000 -0.00015 -0.00015 -2.69481 D18 -0.67801 0.00000 0.00000 -0.00016 -0.00016 -0.67818 D19 -1.35380 0.00000 0.00000 -0.00022 -0.00022 -1.35402 D20 0.85108 0.00000 0.00000 -0.00026 -0.00026 0.85082 D21 2.90087 0.00000 0.00000 -0.00023 -0.00023 2.90064 D22 1.03443 0.00000 0.00000 0.00012 0.00012 1.03455 D23 -0.95385 0.00000 0.00000 0.00013 0.00013 -0.95372 D24 -2.91224 0.00000 0.00000 0.00010 0.00010 -2.91215 D25 3.06943 0.00000 0.00000 0.00013 0.00013 3.06955 D26 1.08114 0.00000 0.00000 0.00014 0.00014 1.08128 D27 -0.87725 0.00000 0.00000 0.00011 0.00011 -0.87715 D28 -1.16804 0.00000 0.00000 0.00013 0.00013 -1.16791 D29 3.12686 0.00000 0.00000 0.00014 0.00014 3.12700 D30 1.16846 0.00000 0.00000 0.00011 0.00011 1.16857 D31 -0.40618 0.00000 0.00000 0.00000 0.00000 -0.40618 D32 -2.57100 0.00000 0.00000 0.00001 0.00001 -2.57099 D33 1.71007 0.00000 0.00000 0.00002 0.00002 1.71009 D34 1.65375 0.00000 0.00000 0.00001 0.00001 1.65376 D35 -0.51107 0.00000 0.00000 0.00002 0.00002 -0.51105 D36 -2.51318 0.00000 0.00000 0.00002 0.00002 -2.51316 D37 -2.98629 0.00000 0.00000 0.00002 0.00002 -2.98627 D38 1.13207 0.00000 0.00000 0.00004 0.00004 1.13211 D39 -0.87004 0.00000 0.00000 0.00004 0.00004 -0.87000 D40 1.35339 0.00000 0.00000 0.00006 0.00006 1.35345 D41 -0.77090 0.00000 0.00000 0.00018 0.00018 -0.77073 D42 -2.78226 0.00000 0.00000 0.00011 0.00011 -2.78215 D43 -2.84107 0.00000 0.00000 0.00007 0.00007 -2.84100 D44 1.31782 0.00000 0.00000 0.00018 0.00018 1.31800 D45 -0.69354 0.00000 0.00000 0.00011 0.00011 -0.69342 D46 0.32184 0.00000 0.00000 0.00004 0.00004 0.32187 D47 -1.80246 0.00000 0.00000 0.00015 0.00015 -1.80231 D48 2.46937 0.00000 0.00000 0.00008 0.00008 2.46945 D49 -1.31416 0.00000 0.00000 0.00011 0.00011 -1.31406 D50 0.67355 0.00000 0.00000 0.00003 0.00003 0.67358 D51 2.60349 0.00000 0.00000 0.00009 0.00009 2.60358 D52 3.13730 0.00000 0.00000 0.00020 0.00020 3.13750 D53 -1.15818 0.00000 0.00000 0.00013 0.00013 -1.15805 D54 0.77176 0.00000 0.00000 0.00019 0.00019 0.77195 D55 1.01377 0.00000 0.00000 0.00010 0.00010 1.01387 D56 3.00149 0.00000 0.00000 0.00002 0.00002 3.00151 D57 -1.35176 0.00000 0.00000 0.00008 0.00008 -1.35168 D58 -0.03085 0.00000 0.00000 0.00005 0.00005 -0.03080 D59 3.12646 0.00000 0.00000 0.00004 0.00004 3.12651 D60 -0.96016 0.00000 0.00000 0.00004 0.00004 -0.96012 D61 2.19716 0.00000 0.00000 0.00003 0.00003 2.19719 D62 3.13342 0.00000 0.00000 0.00002 0.00002 3.13345 D63 0.00756 0.00000 0.00000 0.00001 0.00001 0.00757 D64 0.35380 0.00000 0.00000 0.00028 0.00028 0.35408 D65 2.51849 0.00000 0.00000 0.00021 0.00021 2.51869 D66 -1.70423 0.00000 0.00000 0.00028 0.00028 -1.70395 D67 -0.51071 0.00000 0.00000 0.00026 0.00026 -0.51045 D68 0.87726 0.00000 0.00000 0.00034 0.00034 0.87760 D69 -0.05424 0.00000 0.00000 -0.00026 -0.00026 -0.05450 D70 -1.99990 0.00000 0.00000 -0.00033 -0.00033 -2.00023 D71 0.06736 0.00000 0.00000 -0.00011 -0.00011 0.06725 D72 -1.81954 0.00000 0.00000 0.00010 0.00010 -1.81944 D73 1.16414 0.00000 0.00000 0.00009 0.00009 1.16422 D74 1.98421 0.00000 0.00000 -0.00014 -0.00014 1.98407 D75 0.09731 0.00000 0.00000 0.00007 0.00007 0.09738 D76 3.08099 0.00000 0.00000 0.00006 0.00006 3.08104 D77 -1.71861 0.00000 0.00000 -0.00022 -0.00022 -1.71884 D78 2.67767 0.00000 0.00000 -0.00001 -0.00001 2.67766 D79 -0.62184 0.00000 0.00000 -0.00003 -0.00003 -0.62186 D80 1.85335 0.00000 0.00000 -0.00012 -0.00012 1.85323 D81 -0.09028 0.00000 0.00000 -0.00013 -0.00013 -0.09041 D82 -2.79476 0.00000 0.00000 -0.00005 -0.00005 -2.79481 D83 -1.90908 0.00000 0.00000 0.00013 0.00013 -1.90895 D84 -0.06268 0.00000 0.00000 0.00002 0.00002 -0.06266 D85 -3.08205 0.00000 0.00000 0.00003 0.00003 -3.08202 D86 0.05787 0.00000 0.00000 -0.00007 -0.00007 0.05781 D87 2.23463 0.00000 0.00000 -0.00009 -0.00009 2.23454 D88 -2.06015 0.00000 0.00000 -0.00009 -0.00009 -2.06024 D89 -3.09844 0.00000 0.00000 -0.00006 -0.00006 -3.09850 D90 -0.92169 0.00000 0.00000 -0.00008 -0.00008 -0.92177 D91 1.06672 0.00000 0.00000 -0.00008 -0.00008 1.06664 D92 0.05140 0.00000 0.00000 0.00014 0.00014 0.05155 D93 2.08093 0.00000 0.00000 0.00014 0.00014 2.08107 D94 -1.97930 0.00000 0.00000 0.00012 0.00012 -1.97918 D95 0.00567 0.00000 0.00000 -0.00010 -0.00010 0.00557 D96 -2.02318 0.00000 0.00000 -0.00009 -0.00009 -2.02327 D97 2.04569 0.00000 0.00000 -0.00011 -0.00011 2.04558 D98 0.63665 0.00000 0.00000 -0.00014 -0.00014 0.63651 D99 1.56790 0.00000 0.00000 0.00006 0.00006 1.56796 D100 -1.37698 0.00000 0.00000 -0.00015 -0.00015 -1.37712 D101 -0.44574 0.00000 0.00000 0.00006 0.00006 -0.44568 D102 2.77634 0.00000 0.00000 -0.00016 -0.00016 2.77617 D103 -2.57561 0.00000 0.00000 0.00004 0.00004 -2.57556 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000798 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.837817D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4915 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5374 -DE/DX = 0.0 ! ! R3 R(1,5) 1.109 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1137 -DE/DX = 0.0 ! ! R5 R(2,9) 2.1746 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0843 -DE/DX = 0.0 ! ! R7 R(2,14) 1.4951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4981 -DE/DX = 0.0 ! ! R9 R(3,10) 3.4588 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R11 R(3,13) 1.3363 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1145 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1077 -DE/DX = 0.0 ! ! R14 R(5,24) 2.2873 -DE/DX = 0.0 ! ! R15 R(7,24) 2.8176 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3903 -DE/DX = 0.0 ! ! R17 R(9,18) 1.4099 -DE/DX = 0.0 ! ! R18 R(9,22) 1.0722 -DE/DX = 0.0 ! ! R19 R(10,19) 1.3889 -DE/DX = 0.0 ! ! R20 R(10,21) 1.0652 -DE/DX = 0.0 ! ! R21 R(13,14) 1.501 -DE/DX = 0.0 ! ! R22 R(13,17) 1.0886 -DE/DX = 0.0 ! ! R23 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R24 R(14,16) 1.1164 -DE/DX = 0.0 ! ! R25 R(18,20) 1.4526 -DE/DX = 0.0 ! ! R26 R(19,20) 1.4596 -DE/DX = 0.0 ! ! R27 R(20,23) 1.0975 -DE/DX = 0.0 ! ! R28 R(20,24) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.1608 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.9604 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.89 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.6874 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.0438 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.7387 -DE/DX = 0.0 ! ! A7 A(1,2,9) 106.8187 -DE/DX = 0.0 ! ! A8 A(1,2,12) 116.1148 -DE/DX = 0.0 ! ! A9 A(1,2,14) 118.9391 -DE/DX = 0.0 ! ! A10 A(9,2,12) 87.626 -DE/DX = 0.0 ! ! A11 A(9,2,14) 103.2499 -DE/DX = 0.0 ! ! A12 A(12,2,14) 117.0139 -DE/DX = 0.0 ! ! A13 A(4,3,10) 66.7985 -DE/DX = 0.0 ! ! A14 A(4,3,11) 114.9204 -DE/DX = 0.0 ! ! A15 A(4,3,13) 123.5118 -DE/DX = 0.0 ! ! A16 A(10,3,11) 125.3575 -DE/DX = 0.0 ! ! A17 A(10,3,13) 79.8635 -DE/DX = 0.0 ! ! A18 A(11,3,13) 121.5562 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.3042 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.4888 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.5193 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.3567 -DE/DX = 0.0 ! ! A23 A(3,4,8) 110.1236 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.7647 -DE/DX = 0.0 ! ! A25 A(1,5,24) 134.0793 -DE/DX = 0.0 ! ! A26 A(4,7,24) 116.8315 -DE/DX = 0.0 ! ! A27 A(2,9,10) 105.2871 -DE/DX = 0.0 ! ! A28 A(2,9,18) 102.9994 -DE/DX = 0.0 ! ! A29 A(2,9,22) 88.5054 -DE/DX = 0.0 ! ! A30 A(10,9,18) 108.7713 -DE/DX = 0.0 ! ! A31 A(10,9,22) 132.4679 -DE/DX = 0.0 ! ! A32 A(18,9,22) 111.9637 -DE/DX = 0.0 ! ! A33 A(3,10,9) 99.6885 -DE/DX = 0.0 ! ! A34 A(3,10,19) 103.1838 -DE/DX = 0.0 ! ! A35 A(3,10,21) 64.0613 -DE/DX = 0.0 ! ! A36 A(9,10,19) 110.5034 -DE/DX = 0.0 ! ! A37 A(9,10,21) 134.9302 -DE/DX = 0.0 ! ! A38 A(19,10,21) 114.0476 -DE/DX = 0.0 ! ! A39 A(3,13,14) 123.6086 -DE/DX = 0.0 ! ! A40 A(3,13,17) 121.6978 -DE/DX = 0.0 ! ! A41 A(14,13,17) 114.688 -DE/DX = 0.0 ! ! A42 A(2,14,13) 114.3796 -DE/DX = 0.0 ! ! A43 A(2,14,15) 110.6458 -DE/DX = 0.0 ! ! A44 A(2,14,16) 108.6113 -DE/DX = 0.0 ! ! A45 A(13,14,15) 109.3607 -DE/DX = 0.0 ! ! A46 A(13,14,16) 108.427 -DE/DX = 0.0 ! ! A47 A(15,14,16) 104.9651 -DE/DX = 0.0 ! ! A48 A(9,18,20) 107.0484 -DE/DX = 0.0 ! ! A49 A(10,19,20) 106.8267 -DE/DX = 0.0 ! ! A50 A(18,20,19) 106.5592 -DE/DX = 0.0 ! ! A51 A(18,20,23) 108.2378 -DE/DX = 0.0 ! ! A52 A(18,20,24) 108.8806 -DE/DX = 0.0 ! ! A53 A(19,20,23) 108.2961 -DE/DX = 0.0 ! ! A54 A(19,20,24) 108.0795 -DE/DX = 0.0 ! ! A55 A(23,20,24) 116.3676 -DE/DX = 0.0 ! ! A56 A(5,24,7) 54.5849 -DE/DX = 0.0 ! ! A57 A(5,24,20) 109.0585 -DE/DX = 0.0 ! ! A58 A(7,24,20) 92.8187 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -75.9187 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.657 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 40.2322 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 47.8441 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -47.8943 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) 163.995 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 162.7093 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 66.9709 -DE/DX = 0.0 ! ! D9 D(6,1,2,14) -81.1399 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -36.2018 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 84.8753 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -159.5792 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -160.1113 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -39.0343 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 76.5112 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 84.5303 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.3926 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -38.8471 -DE/DX = 0.0 ! ! D19 D(2,1,5,24) -77.567 -DE/DX = 0.0 ! ! D20 D(4,1,5,24) 48.7635 -DE/DX = 0.0 ! ! D21 D(6,1,5,24) 166.2075 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) 59.2687 -DE/DX = 0.0 ! ! D23 D(1,2,9,18) -54.6518 -DE/DX = 0.0 ! ! D24 D(1,2,9,22) -166.8593 -DE/DX = 0.0 ! ! D25 D(12,2,9,10) 175.8651 -DE/DX = 0.0 ! ! D26 D(12,2,9,18) 61.9447 -DE/DX = 0.0 ! ! D27 D(12,2,9,22) -50.2629 -DE/DX = 0.0 ! ! D28 D(14,2,9,10) -66.9239 -DE/DX = 0.0 ! ! D29 D(14,2,9,18) 179.1556 -DE/DX = 0.0 ! ! D30 D(14,2,9,22) 66.9481 -DE/DX = 0.0 ! ! D31 D(1,2,14,13) -23.2723 -DE/DX = 0.0 ! ! D32 D(1,2,14,15) -147.3076 -DE/DX = 0.0 ! ! D33 D(1,2,14,16) 97.9799 -DE/DX = 0.0 ! ! D34 D(9,2,14,13) 94.7532 -DE/DX = 0.0 ! ! D35 D(9,2,14,15) -29.2821 -DE/DX = 0.0 ! ! D36 D(9,2,14,16) -143.9947 -DE/DX = 0.0 ! ! D37 D(12,2,14,13) -171.1018 -DE/DX = 0.0 ! ! D38 D(12,2,14,15) 64.8629 -DE/DX = 0.0 ! ! D39 D(12,2,14,16) -49.8496 -DE/DX = 0.0 ! ! D40 D(10,3,4,1) 77.5435 -DE/DX = 0.0 ! ! D41 D(10,3,4,7) -44.1695 -DE/DX = 0.0 ! ! D42 D(10,3,4,8) -159.4118 -DE/DX = 0.0 ! ! D43 D(11,3,4,1) -162.7814 -DE/DX = 0.0 ! ! D44 D(11,3,4,7) 75.5056 -DE/DX = 0.0 ! ! D45 D(11,3,4,8) -39.7367 -DE/DX = 0.0 ! ! D46 D(13,3,4,1) 18.4399 -DE/DX = 0.0 ! ! D47 D(13,3,4,7) -103.2732 -DE/DX = 0.0 ! ! D48 D(13,3,4,8) 141.4845 -DE/DX = 0.0 ! ! D49 D(4,3,10,9) -75.296 -DE/DX = 0.0 ! ! D50 D(4,3,10,19) 38.5915 -DE/DX = 0.0 ! ! D51 D(4,3,10,21) 149.1688 -DE/DX = 0.0 ! ! D52 D(11,3,10,9) 179.7539 -DE/DX = 0.0 ! ! D53 D(11,3,10,19) -66.3586 -DE/DX = 0.0 ! ! D54 D(11,3,10,21) 44.2187 -DE/DX = 0.0 ! ! D55 D(13,3,10,9) 58.085 -DE/DX = 0.0 ! ! D56 D(13,3,10,19) 171.9725 -DE/DX = 0.0 ! ! D57 D(13,3,10,21) -77.4502 -DE/DX = 0.0 ! ! D58 D(4,3,13,14) -1.7678 -DE/DX = 0.0 ! ! D59 D(4,3,13,17) 179.1332 -DE/DX = 0.0 ! ! D60 D(10,3,13,14) -55.0131 -DE/DX = 0.0 ! ! D61 D(10,3,13,17) 125.8879 -DE/DX = 0.0 ! ! D62 D(11,3,13,14) 179.5319 -DE/DX = 0.0 ! ! D63 D(11,3,13,17) 0.4329 -DE/DX = 0.0 ! ! D64 D(1,4,7,24) 20.2715 -DE/DX = 0.0 ! ! D65 D(3,4,7,24) 144.2986 -DE/DX = 0.0 ! ! D66 D(8,4,7,24) -97.6454 -DE/DX = 0.0 ! ! D67 D(1,5,24,7) -29.2615 -DE/DX = 0.0 ! ! D68 D(1,5,24,20) 50.2632 -DE/DX = 0.0 ! ! D69 D(4,7,24,5) -3.1078 -DE/DX = 0.0 ! ! D70 D(4,7,24,20) -114.5858 -DE/DX = 0.0 ! ! D71 D(2,9,10,3) 3.8596 -DE/DX = 0.0 ! ! D72 D(2,9,10,19) -104.2519 -DE/DX = 0.0 ! ! D73 D(2,9,10,21) 66.7001 -DE/DX = 0.0 ! ! D74 D(18,9,10,3) 113.6869 -DE/DX = 0.0 ! ! D75 D(18,9,10,19) 5.5754 -DE/DX = 0.0 ! ! D76 D(18,9,10,21) 176.5275 -DE/DX = 0.0 ! ! D77 D(22,9,10,3) -98.4692 -DE/DX = 0.0 ! ! D78 D(22,9,10,19) 153.4193 -DE/DX = 0.0 ! ! D79 D(22,9,10,21) -35.6286 -DE/DX = 0.0 ! ! D80 D(2,9,18,20) 106.1891 -DE/DX = 0.0 ! ! D81 D(10,9,18,20) -5.1725 -DE/DX = 0.0 ! ! D82 D(22,9,18,20) -160.1277 -DE/DX = 0.0 ! ! D83 D(3,10,19,20) -109.3824 -DE/DX = 0.0 ! ! D84 D(9,10,19,20) -3.5911 -DE/DX = 0.0 ! ! D85 D(21,10,19,20) -176.5883 -DE/DX = 0.0 ! ! D86 D(3,13,14,2) 3.3159 -DE/DX = 0.0 ! ! D87 D(3,13,14,15) 128.035 -DE/DX = 0.0 ! ! D88 D(3,13,14,16) -118.0378 -DE/DX = 0.0 ! ! D89 D(17,13,14,2) -177.5278 -DE/DX = 0.0 ! ! D90 D(17,13,14,15) -52.8087 -DE/DX = 0.0 ! ! D91 D(17,13,14,16) 61.1185 -DE/DX = 0.0 ! ! D92 D(9,18,20,19) 2.9452 -DE/DX = 0.0 ! ! D93 D(9,18,20,23) 119.2285 -DE/DX = 0.0 ! ! D94 D(9,18,20,24) -113.4055 -DE/DX = 0.0 ! ! D95 D(10,19,20,18) 0.3246 -DE/DX = 0.0 ! ! D96 D(10,19,20,23) -115.9197 -DE/DX = 0.0 ! ! D97 D(10,19,20,24) 117.2096 -DE/DX = 0.0 ! ! D98 D(18,20,24,5) 36.4776 -DE/DX = 0.0 ! ! D99 D(18,20,24,7) 89.8339 -DE/DX = 0.0 ! ! D100 D(19,20,24,5) -78.8951 -DE/DX = 0.0 ! ! D101 D(19,20,24,7) -25.5388 -DE/DX = 0.0 ! ! D102 D(23,20,24,5) 159.0723 -DE/DX = 0.0 ! ! D103 D(23,20,24,7) -147.5714 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778065 -0.496727 1.405668 2 6 0 0.982726 -1.137931 0.074681 3 6 0 1.783760 1.599116 0.392444 4 6 0 0.799215 1.040238 1.373645 5 1 0 -0.174094 -0.848039 1.852740 6 1 0 1.582502 -0.857120 2.086359 7 1 0 -0.214450 1.420625 1.109115 8 1 0 1.010867 1.428701 2.389150 9 6 0 -0.886053 -0.930365 -1.017748 10 6 0 -1.114659 0.438758 -1.096213 11 1 0 2.038395 2.647232 0.544184 12 1 0 0.834885 -2.211331 0.034232 13 6 0 2.303724 0.891906 -0.615104 14 6 0 1.993155 -0.555846 -0.861080 15 1 0 1.672575 -0.689620 -1.916309 16 1 0 2.940196 -1.140139 -0.771210 17 1 0 3.007050 1.332131 -1.319734 18 8 0 -1.831529 -1.498627 -0.139649 19 8 0 -2.105196 0.818744 -0.199827 20 6 0 -2.594424 -0.402646 0.431973 21 1 0 -0.634680 1.254833 -1.584305 22 1 0 -0.517931 -1.644677 -1.727537 23 1 0 -3.647864 -0.535962 0.154462 24 1 0 -2.377391 -0.341039 1.505771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491493 0.000000 3 C 2.535863 2.869504 0.000000 4 C 1.537445 2.542716 1.498142 0.000000 5 H 1.109009 2.140972 3.457488 2.177718 0.000000 6 H 1.113706 2.117884 2.990476 2.172894 1.772086 7 H 2.179282 3.008237 2.130333 1.114535 2.387770 8 H 2.174559 3.456177 2.147846 1.107678 2.622101 9 C 2.971578 2.174585 3.938885 3.527346 2.958609 10 C 3.273675 2.873320 3.458809 3.181963 3.352139 11 H 3.495006 3.957566 1.089226 2.192259 4.338703 12 H 2.196344 1.084288 3.943118 3.516817 2.486679 13 C 2.887812 2.518150 1.336287 2.498134 3.906053 14 C 2.572563 1.495138 2.501804 2.994490 3.485278 15 H 3.445705 2.154278 3.252847 3.818241 4.200120 16 H 3.134897 2.132422 3.192953 3.733396 4.082797 17 H 3.967481 3.484751 2.121149 3.494857 4.993737 18 O 3.194024 2.845359 4.790558 3.956856 2.672072 19 O 3.552644 3.665951 4.010455 3.310662 3.274195 20 C 3.511498 3.669374 4.814261 3.805976 2.841646 21 H 3.742158 3.330699 3.142439 3.294173 4.055550 22 H 3.579715 2.399323 4.507137 4.308244 3.683916 23 H 4.599555 4.670235 5.841039 4.873123 3.879255 24 H 3.160881 3.738107 4.724286 3.466441 2.287347 6 7 8 9 10 6 H 0.000000 7 H 3.061399 0.000000 8 H 2.375590 1.771992 0.000000 9 C 3.966687 3.240640 4.557461 0.000000 10 C 4.368380 2.576414 4.200667 1.390294 0.000000 11 H 3.855726 2.626599 2.438141 4.877626 4.184496 12 H 2.569833 3.930341 4.338944 2.389386 3.478736 13 C 3.298053 3.097366 3.314389 3.695602 3.481688 14 C 2.991119 3.558317 3.932850 2.907688 3.271549 15 H 4.007183 4.143330 4.843771 2.722489 3.116804 16 H 3.176339 4.477155 4.506564 3.839918 4.363530 17 H 4.292275 4.035492 4.213062 4.512908 4.223336 18 O 4.125803 3.563199 4.800343 1.409930 2.276484 19 O 4.651267 2.377081 4.096914 2.283568 1.388906 20 C 4.515557 3.073616 4.492494 2.301892 2.287579 21 H 4.780169 2.731042 4.304231 2.271401 1.065172 22 H 4.424688 4.187453 5.360036 1.072173 2.257290 23 H 5.584989 4.065456 5.527885 3.026092 2.988544 24 H 4.035366 2.817643 3.923344 2.989907 2.995479 11 12 13 14 15 11 H 0.000000 12 H 5.031314 0.000000 13 C 2.120264 3.494167 0.000000 14 C 3.498074 2.209933 1.500980 0.000000 15 H 4.162023 2.611884 2.143060 1.110934 0.000000 16 H 4.109463 2.495701 2.135104 1.116406 1.766658 17 H 2.478301 4.371229 1.088563 2.191530 2.494836 18 O 5.712450 2.765492 4.800106 4.004685 4.011203 19 O 4.589801 4.228500 4.429039 4.373011 4.415090 20 C 5.547734 3.897396 5.173402 4.768787 4.878940 21 H 3.689793 4.097996 3.115331 3.272174 3.035547 22 H 5.487805 2.292387 3.953921 2.870862 2.397098 23 H 6.528258 4.787103 6.168666 5.731737 5.711285 24 H 5.417894 3.997767 5.284989 4.974917 5.313602 16 17 18 19 20 16 H 0.000000 17 H 2.533272 0.000000 18 O 4.826669 5.728668 0.000000 19 O 5.442397 5.258595 2.334250 0.000000 20 C 5.711704 6.120003 1.452561 1.459557 0.000000 21 H 4.379127 3.652147 3.331819 2.066245 3.263925 22 H 3.623225 4.631758 2.065976 3.304807 3.243138 23 H 6.680152 7.067596 2.076608 2.083404 1.097507 24 H 5.839515 6.306757 2.084559 2.080445 1.097243 21 22 23 24 21 H 0.000000 22 H 2.905392 0.000000 23 H 3.912740 3.816760 0.000000 24 H 3.890041 3.951120 1.864975 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723913 0.229902 1.497886 2 6 0 0.711591 -1.067535 0.762321 3 6 0 2.158720 1.125235 -0.391641 4 6 0 1.111786 1.440140 0.632661 5 1 0 -0.264682 0.408078 1.967816 6 1 0 1.446778 0.138783 2.340208 7 1 0 0.208615 1.824537 0.104733 8 1 0 1.453729 2.267270 1.285257 9 6 0 -1.097819 -1.089954 -0.443646 10 6 0 -0.994427 0.015593 -1.280301 11 1 0 2.663626 1.993198 -0.813686 12 1 0 0.308957 -1.917904 1.301245 13 6 0 2.450206 -0.116177 -0.791131 14 6 0 1.791141 -1.344414 -0.234348 15 1 0 1.402956 -1.965013 -1.070017 16 1 0 2.573300 -1.974291 0.253346 17 1 0 3.207775 -0.310312 -1.548343 18 8 0 -2.113527 -0.848417 0.503930 19 8 0 -1.825563 1.037831 -0.840639 20 6 0 -2.566014 0.517375 0.304422 21 1 0 -0.354033 0.292670 -2.085107 22 1 0 -0.942553 -2.138221 -0.606691 23 1 0 -3.631559 0.491438 0.042767 24 1 0 -2.294772 1.113460 1.184793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9188198 0.8655831 0.8057066 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -1.17619 -1.07116 -1.06692 -0.97243 -0.95587 Alpha occ. eigenvalues -- -0.93761 -0.87536 -0.81321 -0.79787 -0.74978 Alpha occ. eigenvalues -- -0.65522 -0.64397 -0.62192 -0.60555 -0.57669 Alpha occ. eigenvalues -- -0.57401 -0.55491 -0.52389 -0.51395 -0.50262 Alpha occ. eigenvalues -- -0.49144 -0.49077 -0.47815 -0.47607 -0.46297 Alpha occ. eigenvalues -- -0.43884 -0.42544 -0.40679 -0.34940 -0.33465 Alpha occ. eigenvalues -- -0.29707 Alpha virt. eigenvalues -- 0.04452 0.05231 0.05470 0.07793 0.10898 Alpha virt. eigenvalues -- 0.14972 0.15828 0.15994 0.16739 0.16861 Alpha virt. eigenvalues -- 0.17314 0.17651 0.18376 0.18689 0.20496 Alpha virt. eigenvalues -- 0.20888 0.20989 0.21434 0.21833 0.22411 Alpha virt. eigenvalues -- 0.22831 0.23371 0.23400 0.23701 0.24054 Alpha virt. eigenvalues -- 0.24542 Beta occ. eigenvalues -- -1.17345 -1.06775 -1.06587 -0.97151 -0.95463 Beta occ. eigenvalues -- -0.93461 -0.87390 -0.81108 -0.79606 -0.74516 Beta occ. eigenvalues -- -0.65355 -0.64104 -0.61941 -0.60145 -0.57629 Beta occ. eigenvalues -- -0.57081 -0.55108 -0.52062 -0.51002 -0.49923 Beta occ. eigenvalues -- -0.49086 -0.48947 -0.47591 -0.46882 -0.44783 Beta occ. eigenvalues -- -0.44262 -0.42183 -0.40514 -0.34815 -0.31977 Beta virt. eigenvalues -- 0.02637 0.05248 0.05396 0.06975 0.07859 Beta virt. eigenvalues -- 0.11004 0.15058 0.16095 0.16552 0.16743 Beta virt. eigenvalues -- 0.17033 0.17669 0.17887 0.18380 0.19421 Beta virt. eigenvalues -- 0.20565 0.20866 0.21086 0.21866 0.21962 Beta virt. eigenvalues -- 0.22505 0.22959 0.23454 0.23587 0.24022 Beta virt. eigenvalues -- 0.24262 0.24635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.253829 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139592 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.143499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259147 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864170 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861498 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.843561 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868985 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.968150 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.060411 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867542 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874929 13 C 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 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 4.166216 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.272757 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858961 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852419 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867242 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.418745 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.382920 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.798471 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.810978 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826438 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.868266 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871273 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.042460 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.864033 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.002115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.006492 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.008065 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.029565 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 -0.000489 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 -0.000829 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 -0.511744 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.642206 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000231 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.027186 13 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.004542 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.041037 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.012595 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.024453 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 -0.000690 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.053931 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.091556 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.004806 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.017811 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.018649 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000473 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001183 Mulliken charges and spin densities: 1 2 1 C -0.253829 -0.042460 2 C -0.139592 0.864033 3 C -0.143499 -0.002115 4 C -0.259147 0.006492 5 H 0.135830 0.008065 6 H 0.138502 0.029565 7 H 0.156439 -0.000489 8 H 0.131015 -0.000829 9 C 0.031850 -0.511744 10 C -0.060411 0.642206 11 H 0.132458 0.000231 12 H 0.125071 -0.027186 13 C -0.166216 0.004542 14 C -0.272757 -0.041037 15 H 0.141039 0.012595 16 H 0.147581 0.024453 17 H 0.132758 -0.000690 18 O -0.418745 -0.053931 19 O -0.382920 0.091556 20 C 0.201529 -0.004806 21 H 0.189022 -0.017811 22 H 0.173562 0.018649 23 H 0.131734 -0.000473 24 H 0.128727 0.001183 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.020503 -0.004830 2 C -0.014522 0.836848 3 C -0.011041 -0.001884 4 C 0.028307 0.005174 9 C 0.205412 -0.493095 10 C 0.128612 0.624395 13 C -0.033458 0.003852 14 C 0.015863 -0.003989 18 O -0.418745 -0.053931 19 O -0.382920 0.091556 20 C 0.461990 -0.004095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4089 Y= -0.1999 Z= 0.2994 Tot= 0.5448 N-N= 3.812531184193D+02 E-N=-6.852304786758D+02 KE=-3.806783058477D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|UPM6|ZDO|C9H13O2(2)|KZ1015|13-Dec-2 017|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=g rid=ultrafine||Title Card Required||0,2|C,0.7780654983,-0.4967274452,1 .4056676778|C,0.9827261847,-1.1379310133,0.0746814509|C,1.7837602326,1 .5991155904,0.3924438118|C,0.7992154566,1.0402380585,1.3736451442|H,-0 .1740938233,-0.8480393247,1.8527401024|H,1.5825023658,-0.8571200069,2. 0863586055|H,-0.21444968,1.4206249249,1.1091146816|H,1.0108670642,1.42 8700939,2.389150219|C,-0.8860532387,-0.9303652439,-1.01774782|C,-1.114 6589987,0.4387584101,-1.0962128332|H,2.0383947627,2.6472322465,0.54418 40841|H,0.8348852964,-2.2113308621,0.0342324263|C,2.3037244092,0.89190 55985,-0.615104182|C,1.9931545949,-0.5558455303,-0.8610796771|H,1.6725 746162,-0.6896202461,-1.9163085531|H,2.9401958085,-1.1401390801,-0.771 2097022|H,3.0070504225,1.3321307941,-1.3197337865|O,-1.831528739,-1.49 86270379,-0.139649183|O,-2.1051962599,0.8187435464,-0.1998274125|C,-2. 5944238533,-0.4026460878,0.4319726519|H,-0.6346802872,1.2548325344,-1. 5843048285|H,-0.5179305178,-1.6446769399,-1.7275366021|H,-3.6478642207 ,-0.535962065,0.154462496|H,-2.377391094,-0.3410387596,1.5057712287||V ersion=EM64W-G09RevD.01|State=2-A|HF=-0.0403389|S2=1.039027|S2-1=0.|S2 A=0.754047|RMSD=7.788e-009|RMSF=3.680e-006|Dipole=0.1851536,-0.0889206 ,0.0612411|PG=C01 [X(C9H13O2)]||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 39 minutes 24.0 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 12:41:13 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UPM6/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=3900000,70=2,71=2,75=-5,116=2,135=40,140=1/1,2,3; 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: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.7780654983,-0.4967274452,1.4056676778 C,0,0.9827261847,-1.1379310133,0.0746814509 C,0,1.7837602326,1.5991155904,0.3924438118 C,0,0.7992154566,1.0402380585,1.3736451442 H,0,-0.1740938233,-0.8480393247,1.8527401024 H,0,1.5825023658,-0.8571200069,2.0863586055 H,0,-0.21444968,1.4206249249,1.1091146816 H,0,1.0108670642,1.428700939,2.389150219 C,0,-0.8860532387,-0.9303652439,-1.01774782 C,0,-1.1146589987,0.4387584101,-1.0962128332 H,0,2.0383947627,2.6472322465,0.5441840841 H,0,0.8348852964,-2.2113308621,0.0342324263 C,0,2.3037244092,0.8919055985,-0.615104182 C,0,1.9931545949,-0.5558455303,-0.8610796771 H,0,1.6725746162,-0.6896202461,-1.9163085531 H,0,2.9401958085,-1.1401390801,-0.7712097022 H,0,3.0070504225,1.3321307941,-1.3197337865 O,0,-1.831528739,-1.4986270379,-0.139649183 O,0,-2.1051962599,0.8187435464,-0.1998274125 C,0,-2.5944238533,-0.4026460878,0.4319726519 H,0,-0.6346802872,1.2548325344,-1.5843048285 H,0,-0.5179305178,-1.6446769399,-1.7275366021 H,0,-3.6478642207,-0.535962065,0.154462496 H,0,-2.377391094,-0.3410387596,1.5057712287 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4915 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5374 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.109 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1137 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.1746 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0843 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.4951 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4981 calculate D2E/DX2 analytically ! ! R9 R(3,10) 3.4588 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.3363 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1145 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1077 calculate D2E/DX2 analytically ! ! R14 R(5,24) 2.2873 calculate D2E/DX2 analytically ! ! R15 R(7,24) 2.8176 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.3903 calculate D2E/DX2 analytically ! ! R17 R(9,18) 1.4099 calculate D2E/DX2 analytically ! ! R18 R(9,22) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(10,19) 1.3889 calculate D2E/DX2 analytically ! ! R20 R(10,21) 1.0652 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.501 calculate D2E/DX2 analytically ! ! R22 R(13,17) 1.0886 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.1109 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.1164 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.4526 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.4596 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.0975 calculate D2E/DX2 analytically ! ! R28 R(20,24) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.1608 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.9604 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.89 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.6874 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.0438 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.7387 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 106.8187 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 116.1148 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 118.9391 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 87.626 calculate D2E/DX2 analytically ! ! A11 A(9,2,14) 103.2499 calculate D2E/DX2 analytically ! ! A12 A(12,2,14) 117.0139 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 66.7985 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 114.9204 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 123.5118 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 125.3575 calculate D2E/DX2 analytically ! ! A17 A(10,3,13) 79.8635 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 121.5562 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.3042 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.4888 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.5193 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.3567 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 110.1236 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.7647 calculate D2E/DX2 analytically ! ! A25 A(1,5,24) 134.0793 calculate D2E/DX2 analytically ! ! A26 A(4,7,24) 116.8315 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 105.2871 calculate D2E/DX2 analytically ! ! A28 A(2,9,18) 102.9994 calculate D2E/DX2 analytically ! ! A29 A(2,9,22) 88.5054 calculate D2E/DX2 analytically ! ! A30 A(10,9,18) 108.7713 calculate D2E/DX2 analytically ! ! A31 A(10,9,22) 132.4679 calculate D2E/DX2 analytically ! ! A32 A(18,9,22) 111.9637 calculate D2E/DX2 analytically ! ! A33 A(3,10,9) 99.6885 calculate D2E/DX2 analytically ! ! A34 A(3,10,19) 103.1838 calculate D2E/DX2 analytically ! ! A35 A(3,10,21) 64.0613 calculate D2E/DX2 analytically ! ! A36 A(9,10,19) 110.5034 calculate D2E/DX2 analytically ! ! A37 A(9,10,21) 134.9302 calculate D2E/DX2 analytically ! ! A38 A(19,10,21) 114.0476 calculate D2E/DX2 analytically ! ! A39 A(3,13,14) 123.6086 calculate D2E/DX2 analytically ! ! A40 A(3,13,17) 121.6978 calculate D2E/DX2 analytically ! ! A41 A(14,13,17) 114.688 calculate D2E/DX2 analytically ! ! A42 A(2,14,13) 114.3796 calculate D2E/DX2 analytically ! ! A43 A(2,14,15) 110.6458 calculate D2E/DX2 analytically ! ! A44 A(2,14,16) 108.6113 calculate D2E/DX2 analytically ! ! A45 A(13,14,15) 109.3607 calculate D2E/DX2 analytically ! ! A46 A(13,14,16) 108.427 calculate D2E/DX2 analytically ! ! A47 A(15,14,16) 104.9651 calculate D2E/DX2 analytically ! ! A48 A(9,18,20) 107.0484 calculate D2E/DX2 analytically ! ! A49 A(10,19,20) 106.8267 calculate D2E/DX2 analytically ! ! A50 A(18,20,19) 106.5592 calculate D2E/DX2 analytically ! ! A51 A(18,20,23) 108.2378 calculate D2E/DX2 analytically ! ! A52 A(18,20,24) 108.8806 calculate D2E/DX2 analytically ! ! A53 A(19,20,23) 108.2961 calculate D2E/DX2 analytically ! ! A54 A(19,20,24) 108.0795 calculate D2E/DX2 analytically ! ! A55 A(23,20,24) 116.3676 calculate D2E/DX2 analytically ! ! A56 A(5,24,7) 54.5849 calculate D2E/DX2 analytically ! ! A57 A(5,24,20) 109.0585 calculate D2E/DX2 analytically ! ! A58 A(7,24,20) 92.8187 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -75.9187 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.657 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 40.2322 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 47.8441 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -47.8943 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) 163.995 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 162.7093 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 66.9709 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,14) -81.1399 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -36.2018 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 84.8753 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -159.5792 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -160.1113 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -39.0343 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 76.5112 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 84.5303 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -154.3926 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -38.8471 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,24) -77.567 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,24) 48.7635 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,24) 166.2075 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) 59.2687 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,18) -54.6518 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,22) -166.8593 calculate D2E/DX2 analytically ! ! D25 D(12,2,9,10) 175.8651 calculate D2E/DX2 analytically ! ! D26 D(12,2,9,18) 61.9447 calculate D2E/DX2 analytically ! ! D27 D(12,2,9,22) -50.2629 calculate D2E/DX2 analytically ! ! D28 D(14,2,9,10) -66.9239 calculate D2E/DX2 analytically ! ! D29 D(14,2,9,18) 179.1556 calculate D2E/DX2 analytically ! ! D30 D(14,2,9,22) 66.9481 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,13) -23.2723 calculate D2E/DX2 analytically ! ! D32 D(1,2,14,15) -147.3076 calculate D2E/DX2 analytically ! ! D33 D(1,2,14,16) 97.9799 calculate D2E/DX2 analytically ! ! D34 D(9,2,14,13) 94.7532 calculate D2E/DX2 analytically ! ! D35 D(9,2,14,15) -29.2821 calculate D2E/DX2 analytically ! ! D36 D(9,2,14,16) -143.9947 calculate D2E/DX2 analytically ! ! D37 D(12,2,14,13) -171.1018 calculate D2E/DX2 analytically ! ! D38 D(12,2,14,15) 64.8629 calculate D2E/DX2 analytically ! ! D39 D(12,2,14,16) -49.8496 calculate D2E/DX2 analytically ! ! D40 D(10,3,4,1) 77.5435 calculate D2E/DX2 analytically ! ! D41 D(10,3,4,7) -44.1695 calculate D2E/DX2 analytically ! ! D42 D(10,3,4,8) -159.4118 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,1) -162.7814 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,7) 75.5056 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,8) -39.7367 calculate D2E/DX2 analytically ! ! D46 D(13,3,4,1) 18.4399 calculate D2E/DX2 analytically ! ! D47 D(13,3,4,7) -103.2732 calculate D2E/DX2 analytically ! ! D48 D(13,3,4,8) 141.4845 calculate D2E/DX2 analytically ! ! D49 D(4,3,10,9) -75.296 calculate D2E/DX2 analytically ! ! D50 D(4,3,10,19) 38.5915 calculate D2E/DX2 analytically ! ! D51 D(4,3,10,21) 149.1688 calculate D2E/DX2 analytically ! ! D52 D(11,3,10,9) 179.7539 calculate D2E/DX2 analytically ! ! D53 D(11,3,10,19) -66.3586 calculate D2E/DX2 analytically ! ! D54 D(11,3,10,21) 44.2187 calculate D2E/DX2 analytically ! ! D55 D(13,3,10,9) 58.085 calculate D2E/DX2 analytically ! ! D56 D(13,3,10,19) 171.9725 calculate D2E/DX2 analytically ! ! D57 D(13,3,10,21) -77.4502 calculate D2E/DX2 analytically ! ! D58 D(4,3,13,14) -1.7678 calculate D2E/DX2 analytically ! ! D59 D(4,3,13,17) 179.1332 calculate D2E/DX2 analytically ! ! D60 D(10,3,13,14) -55.0131 calculate D2E/DX2 analytically ! ! D61 D(10,3,13,17) 125.8879 calculate D2E/DX2 analytically ! ! D62 D(11,3,13,14) 179.5319 calculate D2E/DX2 analytically ! ! D63 D(11,3,13,17) 0.4329 calculate D2E/DX2 analytically ! ! D64 D(1,4,7,24) 20.2715 calculate D2E/DX2 analytically ! ! D65 D(3,4,7,24) 144.2986 calculate D2E/DX2 analytically ! ! D66 D(8,4,7,24) -97.6454 calculate D2E/DX2 analytically ! ! D67 D(1,5,24,7) -29.2615 calculate D2E/DX2 analytically ! ! D68 D(1,5,24,20) 50.2632 calculate D2E/DX2 analytically ! ! D69 D(4,7,24,5) -3.1078 calculate D2E/DX2 analytically ! ! D70 D(4,7,24,20) -114.5858 calculate D2E/DX2 analytically ! ! D71 D(2,9,10,3) 3.8596 calculate D2E/DX2 analytically ! ! D72 D(2,9,10,19) -104.2519 calculate D2E/DX2 analytically ! ! D73 D(2,9,10,21) 66.7001 calculate D2E/DX2 analytically ! ! D74 D(18,9,10,3) 113.6869 calculate D2E/DX2 analytically ! ! D75 D(18,9,10,19) 5.5754 calculate D2E/DX2 analytically ! ! D76 D(18,9,10,21) 176.5275 calculate D2E/DX2 analytically ! ! D77 D(22,9,10,3) -98.4692 calculate D2E/DX2 analytically ! ! D78 D(22,9,10,19) 153.4193 calculate D2E/DX2 analytically ! ! D79 D(22,9,10,21) -35.6286 calculate D2E/DX2 analytically ! ! D80 D(2,9,18,20) 106.1891 calculate D2E/DX2 analytically ! ! D81 D(10,9,18,20) -5.1725 calculate D2E/DX2 analytically ! ! D82 D(22,9,18,20) -160.1277 calculate D2E/DX2 analytically ! ! D83 D(3,10,19,20) -109.3824 calculate D2E/DX2 analytically ! ! D84 D(9,10,19,20) -3.5911 calculate D2E/DX2 analytically ! ! D85 D(21,10,19,20) -176.5883 calculate D2E/DX2 analytically ! ! D86 D(3,13,14,2) 3.3159 calculate D2E/DX2 analytically ! ! D87 D(3,13,14,15) 128.035 calculate D2E/DX2 analytically ! ! D88 D(3,13,14,16) -118.0378 calculate D2E/DX2 analytically ! ! D89 D(17,13,14,2) -177.5278 calculate D2E/DX2 analytically ! ! D90 D(17,13,14,15) -52.8087 calculate D2E/DX2 analytically ! ! D91 D(17,13,14,16) 61.1185 calculate D2E/DX2 analytically ! ! D92 D(9,18,20,19) 2.9452 calculate D2E/DX2 analytically ! ! D93 D(9,18,20,23) 119.2285 calculate D2E/DX2 analytically ! ! D94 D(9,18,20,24) -113.4055 calculate D2E/DX2 analytically ! ! D95 D(10,19,20,18) 0.3246 calculate D2E/DX2 analytically ! ! D96 D(10,19,20,23) -115.9197 calculate D2E/DX2 analytically ! ! D97 D(10,19,20,24) 117.2096 calculate D2E/DX2 analytically ! ! D98 D(18,20,24,5) 36.4776 calculate D2E/DX2 analytically ! ! D99 D(18,20,24,7) 89.8339 calculate D2E/DX2 analytically ! ! D100 D(19,20,24,5) -78.8951 calculate D2E/DX2 analytically ! ! D101 D(19,20,24,7) -25.5388 calculate D2E/DX2 analytically ! ! D102 D(23,20,24,5) 159.0723 calculate D2E/DX2 analytically ! ! D103 D(23,20,24,7) -147.5714 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 0.778065 -0.496727 1.405668 2 6 0 0.982726 -1.137931 0.074681 3 6 0 1.783760 1.599116 0.392444 4 6 0 0.799215 1.040238 1.373645 5 1 0 -0.174094 -0.848039 1.852740 6 1 0 1.582502 -0.857120 2.086359 7 1 0 -0.214450 1.420625 1.109115 8 1 0 1.010867 1.428701 2.389150 9 6 0 -0.886053 -0.930365 -1.017748 10 6 0 -1.114659 0.438758 -1.096213 11 1 0 2.038395 2.647232 0.544184 12 1 0 0.834885 -2.211331 0.034232 13 6 0 2.303724 0.891906 -0.615104 14 6 0 1.993155 -0.555846 -0.861080 15 1 0 1.672575 -0.689620 -1.916309 16 1 0 2.940196 -1.140139 -0.771210 17 1 0 3.007050 1.332131 -1.319734 18 8 0 -1.831529 -1.498627 -0.139649 19 8 0 -2.105196 0.818744 -0.199827 20 6 0 -2.594424 -0.402646 0.431973 21 1 0 -0.634680 1.254833 -1.584305 22 1 0 -0.517931 -1.644677 -1.727537 23 1 0 -3.647864 -0.535962 0.154462 24 1 0 -2.377391 -0.341039 1.505771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491493 0.000000 3 C 2.535863 2.869504 0.000000 4 C 1.537445 2.542716 1.498142 0.000000 5 H 1.109009 2.140972 3.457488 2.177718 0.000000 6 H 1.113706 2.117884 2.990476 2.172894 1.772086 7 H 2.179282 3.008237 2.130333 1.114535 2.387770 8 H 2.174559 3.456177 2.147846 1.107678 2.622101 9 C 2.971578 2.174585 3.938885 3.527346 2.958609 10 C 3.273675 2.873320 3.458809 3.181963 3.352139 11 H 3.495006 3.957566 1.089226 2.192259 4.338703 12 H 2.196344 1.084288 3.943118 3.516817 2.486679 13 C 2.887812 2.518150 1.336287 2.498134 3.906053 14 C 2.572563 1.495138 2.501804 2.994490 3.485278 15 H 3.445705 2.154278 3.252847 3.818241 4.200120 16 H 3.134897 2.132422 3.192953 3.733396 4.082797 17 H 3.967481 3.484751 2.121149 3.494857 4.993737 18 O 3.194024 2.845359 4.790558 3.956856 2.672072 19 O 3.552644 3.665951 4.010455 3.310662 3.274195 20 C 3.511498 3.669374 4.814261 3.805976 2.841646 21 H 3.742158 3.330699 3.142439 3.294173 4.055550 22 H 3.579715 2.399323 4.507137 4.308244 3.683916 23 H 4.599555 4.670235 5.841039 4.873123 3.879255 24 H 3.160881 3.738107 4.724286 3.466441 2.287347 6 7 8 9 10 6 H 0.000000 7 H 3.061399 0.000000 8 H 2.375590 1.771992 0.000000 9 C 3.966687 3.240640 4.557461 0.000000 10 C 4.368380 2.576414 4.200667 1.390294 0.000000 11 H 3.855726 2.626599 2.438141 4.877626 4.184496 12 H 2.569833 3.930341 4.338944 2.389386 3.478736 13 C 3.298053 3.097366 3.314389 3.695602 3.481688 14 C 2.991119 3.558317 3.932850 2.907688 3.271549 15 H 4.007183 4.143330 4.843771 2.722489 3.116804 16 H 3.176339 4.477155 4.506564 3.839918 4.363530 17 H 4.292275 4.035492 4.213062 4.512908 4.223336 18 O 4.125803 3.563199 4.800343 1.409930 2.276484 19 O 4.651267 2.377081 4.096914 2.283568 1.388906 20 C 4.515557 3.073616 4.492494 2.301892 2.287579 21 H 4.780169 2.731042 4.304231 2.271401 1.065172 22 H 4.424688 4.187453 5.360036 1.072173 2.257290 23 H 5.584989 4.065456 5.527885 3.026092 2.988544 24 H 4.035366 2.817643 3.923344 2.989907 2.995479 11 12 13 14 15 11 H 0.000000 12 H 5.031314 0.000000 13 C 2.120264 3.494167 0.000000 14 C 3.498074 2.209933 1.500980 0.000000 15 H 4.162023 2.611884 2.143060 1.110934 0.000000 16 H 4.109463 2.495701 2.135104 1.116406 1.766658 17 H 2.478301 4.371229 1.088563 2.191530 2.494836 18 O 5.712450 2.765492 4.800106 4.004685 4.011203 19 O 4.589801 4.228500 4.429039 4.373011 4.415090 20 C 5.547734 3.897396 5.173402 4.768787 4.878940 21 H 3.689793 4.097996 3.115331 3.272174 3.035547 22 H 5.487805 2.292387 3.953921 2.870862 2.397098 23 H 6.528258 4.787103 6.168666 5.731737 5.711285 24 H 5.417894 3.997767 5.284989 4.974917 5.313602 16 17 18 19 20 16 H 0.000000 17 H 2.533272 0.000000 18 O 4.826669 5.728668 0.000000 19 O 5.442397 5.258595 2.334250 0.000000 20 C 5.711704 6.120003 1.452561 1.459557 0.000000 21 H 4.379127 3.652147 3.331819 2.066245 3.263925 22 H 3.623225 4.631758 2.065976 3.304807 3.243138 23 H 6.680152 7.067596 2.076608 2.083404 1.097507 24 H 5.839515 6.306757 2.084559 2.080445 1.097243 21 22 23 24 21 H 0.000000 22 H 2.905392 0.000000 23 H 3.912740 3.816760 0.000000 24 H 3.890041 3.951120 1.864975 0.000000 Stoichiometry C9H13O2(2) Framework group C1[X(C9H13O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723913 0.229902 1.497886 2 6 0 0.711591 -1.067535 0.762321 3 6 0 2.158720 1.125235 -0.391641 4 6 0 1.111786 1.440140 0.632661 5 1 0 -0.264682 0.408078 1.967816 6 1 0 1.446778 0.138783 2.340208 7 1 0 0.208615 1.824537 0.104733 8 1 0 1.453729 2.267270 1.285257 9 6 0 -1.097819 -1.089954 -0.443646 10 6 0 -0.994427 0.015593 -1.280301 11 1 0 2.663626 1.993198 -0.813686 12 1 0 0.308957 -1.917904 1.301245 13 6 0 2.450206 -0.116177 -0.791131 14 6 0 1.791141 -1.344414 -0.234348 15 1 0 1.402956 -1.965013 -1.070017 16 1 0 2.573300 -1.974291 0.253346 17 1 0 3.207775 -0.310312 -1.548343 18 8 0 -2.113527 -0.848417 0.503930 19 8 0 -1.825563 1.037831 -0.840639 20 6 0 -2.566014 0.517375 0.304422 21 1 0 -0.354033 0.292670 -2.085107 22 1 0 -0.942553 -2.138221 -0.606691 23 1 0 -3.631559 0.491438 0.042767 24 1 0 -2.294772 1.113460 1.184793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9188198 0.8655831 0.8057066 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 342 primitive gaussians, 57 cartesian basis functions 31 alpha electrons 30 beta electrons nuclear repulsion energy 381.2531184193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\cyclohexdiene PM6-3.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 = 0.0000 = 0.0000 = 0.5000 = 1.0390 S= 0.6354 Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912133. 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. SCF Done: E(UPM6) = -0.403388506253E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9989 = 0.0000 = 0.0000 = 0.5000 = 1.0390 S= 0.6354 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0390, after 0.7540 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 31 NBE= 30 NFC= 0 NFV= 0 NROrb= 57 NOA= 31 NOB= 30 NVA= 26 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111 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=891777. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 75. LinEq1: Iter= 0 NonCon= 75 RMS=1.98D-01 Max=3.01D+00 NDo= 75 AX will form 75 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 75 RMS=3.00D-02 Max=4.27D-01 NDo= 75 LinEq1: Iter= 2 NonCon= 75 RMS=5.54D-03 Max=9.42D-02 NDo= 75 LinEq1: Iter= 3 NonCon= 75 RMS=9.22D-04 Max=1.15D-02 NDo= 75 LinEq1: Iter= 4 NonCon= 75 RMS=1.84D-04 Max=3.50D-03 NDo= 75 LinEq1: Iter= 5 NonCon= 75 RMS=4.46D-05 Max=8.27D-04 NDo= 75 LinEq1: Iter= 6 NonCon= 75 RMS=8.26D-06 Max=1.29D-04 NDo= 75 LinEq1: Iter= 7 NonCon= 65 RMS=1.90D-06 Max=2.84D-05 NDo= 75 LinEq1: Iter= 8 NonCon= 27 RMS=4.04D-07 Max=6.49D-06 NDo= 75 LinEq1: Iter= 9 NonCon= 5 RMS=1.03D-07 Max=1.75D-06 NDo= 75 LinEq1: Iter= 10 NonCon= 3 RMS=2.01D-08 Max=2.47D-07 NDo= 75 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=5.13D-08 NDo= 75 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 75.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -1.17619 -1.07116 -1.06692 -0.97243 -0.95587 Alpha occ. eigenvalues -- -0.93761 -0.87536 -0.81321 -0.79787 -0.74978 Alpha occ. eigenvalues -- -0.65522 -0.64397 -0.62192 -0.60555 -0.57669 Alpha occ. eigenvalues -- -0.57401 -0.55491 -0.52389 -0.51395 -0.50262 Alpha occ. eigenvalues -- -0.49144 -0.49077 -0.47815 -0.47607 -0.46297 Alpha occ. eigenvalues -- -0.43884 -0.42544 -0.40679 -0.34940 -0.33465 Alpha occ. eigenvalues -- -0.29707 Alpha virt. eigenvalues -- 0.04452 0.05231 0.05470 0.07793 0.10898 Alpha virt. eigenvalues -- 0.14972 0.15828 0.15994 0.16739 0.16861 Alpha virt. eigenvalues -- 0.17314 0.17651 0.18376 0.18689 0.20496 Alpha virt. eigenvalues -- 0.20888 0.20989 0.21434 0.21833 0.22411 Alpha virt. eigenvalues -- 0.22831 0.23371 0.23400 0.23701 0.24054 Alpha virt. eigenvalues -- 0.24542 Beta occ. eigenvalues -- -1.17345 -1.06775 -1.06587 -0.97151 -0.95463 Beta occ. eigenvalues -- -0.93461 -0.87390 -0.81108 -0.79606 -0.74516 Beta occ. eigenvalues -- -0.65355 -0.64104 -0.61941 -0.60145 -0.57629 Beta occ. eigenvalues -- -0.57081 -0.55108 -0.52062 -0.51002 -0.49923 Beta occ. eigenvalues -- -0.49086 -0.48947 -0.47591 -0.46882 -0.44783 Beta occ. eigenvalues -- -0.44262 -0.42183 -0.40514 -0.34815 -0.31977 Beta virt. eigenvalues -- 0.02637 0.05248 0.05396 0.06975 0.07859 Beta virt. eigenvalues -- 0.11004 0.15058 0.16095 0.16552 0.16743 Beta virt. eigenvalues -- 0.17033 0.17669 0.17887 0.18380 0.19421 Beta virt. eigenvalues -- 0.20565 0.20866 0.21086 0.21866 0.21962 Beta virt. eigenvalues -- 0.22505 0.22959 0.23454 0.23587 0.24022 Beta virt. eigenvalues -- 0.24262 0.24635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.253829 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139592 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.143499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259147 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864170 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861498 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.843561 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868985 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.968150 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.060411 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867542 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874929 13 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 4.166216 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.272757 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858961 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852419 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867242 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.418745 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.382920 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.798471 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.810978 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826438 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.868266 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871273 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.042460 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.864033 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 -0.002115 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.006492 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.008065 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.029565 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 -0.000489 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 -0.000829 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 -0.511744 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.642206 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000231 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.027186 13 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 0.004542 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.041037 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.012595 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.024453 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 -0.000690 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.053931 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.091556 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.004806 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.017811 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.018649 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 -0.000473 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001183 Mulliken charges and spin densities: 1 2 1 C -0.253829 -0.042460 2 C -0.139592 0.864033 3 C -0.143499 -0.002115 4 C -0.259147 0.006492 5 H 0.135830 0.008065 6 H 0.138502 0.029565 7 H 0.156439 -0.000489 8 H 0.131015 -0.000829 9 C 0.031850 -0.511744 10 C -0.060411 0.642206 11 H 0.132458 0.000231 12 H 0.125071 -0.027186 13 C -0.166216 0.004542 14 C -0.272757 -0.041037 15 H 0.141039 0.012595 16 H 0.147581 0.024453 17 H 0.132758 -0.000690 18 O -0.418745 -0.053931 19 O -0.382920 0.091556 20 C 0.201529 -0.004806 21 H 0.189022 -0.017811 22 H 0.173562 0.018649 23 H 0.131734 -0.000473 24 H 0.128727 0.001183 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.020503 -0.004830 2 C -0.014522 0.836848 3 C -0.011041 -0.001884 4 C 0.028307 0.005174 9 C 0.205412 -0.493095 10 C 0.128612 0.624395 13 C -0.033458 0.003852 14 C 0.015863 -0.003989 18 O -0.418745 -0.053931 19 O -0.382920 0.091556 20 C 0.461990 -0.004095 APT charges: 1 1 C -0.300463 2 C -0.023897 3 C -0.097714 4 C -0.279863 5 H 0.123860 6 H 0.130990 7 H 0.144043 8 H 0.130821 9 C 0.248604 10 C 0.035563 11 H 0.136989 12 H 0.100951 13 C -0.142114 14 C -0.382081 15 H 0.142999 16 H 0.149076 17 H 0.140831 18 O -0.603963 19 O -0.608849 20 C 0.402291 21 H 0.217951 22 H 0.157057 23 H 0.099567 24 H 0.077361 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.045614 2 C 0.077054 3 C 0.039275 4 C -0.004998 9 C 0.405662 10 C 0.253513 13 C -0.001283 14 C -0.090007 18 O -0.603963 19 O -0.608849 20 C 0.579219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4089 Y= -0.1999 Z= 0.2994 Tot= 0.5448 N-N= 3.812531184193D+02 E-N=-6.852304786773D+02 KE=-3.806783058688D+01 Exact polarizability: 76.460 -11.916 84.061 -3.269 -1.037 66.247 Approx polarizability: 47.664 -9.483 66.496 -7.481 -1.491 48.034 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -607.6878 -2.0362 -1.3379 -0.2624 0.3578 1.1679 Low frequencies --- 2.6488 36.3818 57.1419 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.2908318 9.0234267 16.1581503 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 -- -607.6878 36.3815 57.1418 Red. masses -- 8.0608 4.0247 3.1858 Frc consts -- 1.7538 0.0031 0.0061 IR Inten -- 7.9128 0.1467 0.4933 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 0.01 -0.12 0.04 -0.03 0.03 -0.08 2 6 0.43 -0.03 0.29 0.04 -0.07 -0.03 -0.01 0.03 -0.08 3 6 0.00 0.00 -0.01 -0.08 0.07 0.08 0.22 0.01 0.12 4 6 0.00 0.00 0.00 -0.10 -0.05 0.09 0.03 0.02 -0.07 5 1 -0.03 -0.06 -0.08 0.02 -0.20 0.10 -0.05 0.04 -0.13 6 1 -0.03 0.18 0.15 0.05 -0.12 0.00 -0.07 0.03 -0.05 7 1 -0.01 -0.03 0.00 -0.13 -0.11 0.10 0.09 -0.07 -0.24 8 1 -0.01 0.02 -0.02 -0.18 -0.04 0.12 -0.13 0.07 -0.06 9 6 -0.46 -0.03 -0.36 -0.05 -0.06 0.10 -0.07 -0.02 0.02 10 6 -0.03 -0.06 0.01 0.00 -0.18 -0.05 -0.12 -0.04 -0.02 11 1 -0.01 0.01 -0.01 -0.10 0.12 0.15 0.38 -0.01 0.28 12 1 -0.14 0.03 -0.12 0.13 -0.13 -0.06 0.03 0.02 -0.06 13 6 0.01 0.01 -0.01 -0.04 0.11 -0.02 0.20 0.01 0.12 14 6 0.06 0.00 0.02 -0.01 0.05 -0.13 -0.03 0.03 -0.10 15 1 -0.12 0.06 0.05 -0.06 0.15 -0.18 -0.11 0.24 -0.22 16 1 0.13 -0.08 -0.16 0.02 -0.01 -0.24 -0.15 -0.19 -0.19 17 1 0.00 0.02 -0.02 -0.03 0.19 -0.03 0.34 -0.02 0.26 18 8 -0.03 0.00 -0.02 0.02 0.14 0.12 -0.02 0.00 0.07 19 8 -0.01 0.04 0.02 0.09 -0.06 -0.15 -0.11 -0.04 -0.01 20 6 -0.02 0.03 0.00 0.10 0.15 -0.05 -0.05 -0.01 0.04 21 1 -0.03 -0.04 -0.01 -0.01 -0.33 -0.10 -0.17 -0.06 -0.07 22 1 0.31 0.02 0.28 -0.15 -0.10 0.23 -0.07 -0.02 0.04 23 1 -0.02 0.06 0.00 0.09 0.18 0.00 -0.06 -0.03 0.09 24 1 -0.01 -0.03 0.04 0.17 0.25 -0.14 -0.01 0.03 0.01 4 5 6 A A A Frequencies -- 109.6527 122.7820 163.9548 Red. masses -- 3.3062 5.4750 3.4051 Frc consts -- 0.0234 0.0486 0.0539 IR Inten -- 0.5305 0.1390 6.0016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.06 -0.05 0.10 -0.06 0.11 0.06 0.11 2 6 -0.07 0.00 -0.03 -0.05 0.07 -0.02 -0.07 0.09 0.05 3 6 -0.06 0.00 0.00 0.06 0.05 0.00 0.06 0.01 0.05 4 6 -0.13 0.01 -0.08 0.06 0.09 -0.02 0.15 0.06 0.13 5 1 -0.15 0.02 -0.10 -0.07 0.14 -0.12 0.17 0.14 0.20 6 1 -0.16 0.07 -0.04 -0.11 0.07 0.00 0.17 -0.05 0.04 7 1 -0.11 -0.03 -0.15 0.10 0.16 -0.03 0.15 0.12 0.18 8 1 -0.20 0.05 -0.09 0.09 0.05 0.01 0.25 0.02 0.13 9 6 -0.02 -0.04 -0.11 -0.10 -0.15 0.06 0.01 -0.03 -0.06 10 6 -0.05 -0.03 -0.09 0.15 -0.12 0.14 -0.05 -0.05 -0.09 11 1 -0.05 0.00 -0.01 0.15 0.03 0.05 0.11 -0.02 0.05 12 1 -0.11 0.02 -0.04 0.03 0.08 0.05 -0.12 0.12 0.05 13 6 0.01 -0.01 0.07 -0.03 0.04 -0.05 -0.10 0.00 -0.04 14 6 0.01 -0.01 0.07 -0.13 0.07 -0.11 -0.14 0.04 -0.01 15 1 0.08 -0.04 0.06 -0.23 0.18 -0.14 -0.20 0.05 0.02 16 1 -0.01 0.03 0.15 -0.16 -0.05 -0.21 -0.14 0.00 -0.04 17 1 0.08 -0.01 0.14 -0.04 0.02 -0.04 -0.20 -0.04 -0.13 18 8 0.07 -0.04 -0.02 -0.22 -0.11 -0.08 -0.01 -0.07 -0.08 19 8 0.10 0.02 0.07 0.28 -0.02 0.15 -0.09 -0.08 -0.11 20 6 0.23 0.04 0.17 0.01 -0.02 -0.03 0.12 -0.01 0.06 21 1 -0.14 -0.04 -0.17 0.30 -0.15 0.25 -0.10 -0.05 -0.13 22 1 -0.04 -0.04 -0.15 -0.14 -0.16 0.09 0.05 -0.03 -0.05 23 1 0.18 0.22 0.37 0.05 0.15 -0.21 0.06 0.14 0.33 24 1 0.49 -0.06 0.17 -0.06 -0.14 0.08 0.43 -0.06 0.01 7 8 9 A A A Frequencies -- 190.5595 212.8984 252.0867 Red. masses -- 1.9328 3.3419 2.4946 Frc consts -- 0.0414 0.0892 0.0934 IR Inten -- 1.0525 15.3737 4.0469 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 0.06 0.02 -0.05 -0.04 -0.13 0.02 -0.03 2 6 0.00 0.00 0.04 0.03 -0.03 -0.08 0.10 -0.04 0.09 3 6 -0.04 0.00 -0.01 0.00 0.03 -0.04 -0.01 -0.03 0.01 4 6 -0.13 -0.02 -0.09 0.04 -0.02 0.01 -0.04 -0.01 -0.02 5 1 0.31 -0.03 0.37 0.02 -0.06 -0.04 -0.26 -0.02 -0.27 6 1 0.44 0.03 -0.17 0.01 -0.08 -0.04 -0.33 0.15 0.16 7 1 -0.20 -0.29 -0.15 0.03 0.04 0.06 0.01 0.05 -0.05 8 1 -0.32 0.15 -0.21 0.08 -0.07 0.05 -0.02 -0.03 -0.01 9 6 0.03 0.02 0.01 -0.05 0.00 0.09 0.09 0.05 0.05 10 6 0.04 0.04 0.02 0.01 0.00 0.08 0.14 0.08 0.10 11 1 -0.01 0.00 0.03 -0.10 0.05 -0.10 0.03 -0.03 0.05 12 1 -0.01 0.02 0.05 0.05 -0.06 -0.10 0.20 -0.05 0.15 13 6 0.03 -0.01 0.06 0.09 0.03 0.00 -0.03 -0.02 -0.02 14 6 -0.05 -0.01 -0.02 0.19 0.01 0.07 -0.07 -0.02 -0.08 15 1 -0.14 0.11 -0.07 0.38 -0.16 0.11 -0.26 0.14 -0.12 16 1 -0.10 -0.13 -0.12 0.23 0.20 0.26 -0.07 -0.19 -0.30 17 1 0.13 -0.02 0.16 0.08 0.06 -0.02 -0.01 -0.01 -0.01 18 8 -0.06 -0.03 -0.07 -0.24 -0.02 -0.10 0.01 -0.01 -0.03 19 8 0.00 0.01 0.00 -0.10 -0.03 -0.06 -0.10 -0.03 -0.08 20 6 0.01 0.01 0.01 0.03 0.09 0.07 0.06 0.02 0.04 21 1 0.06 0.05 0.05 0.09 -0.01 0.15 0.24 0.15 0.20 22 1 0.04 0.03 -0.01 -0.08 -0.01 0.08 0.15 0.06 0.05 23 1 0.00 0.07 0.04 -0.03 0.35 0.30 0.02 0.09 0.22 24 1 0.08 -0.04 0.02 0.36 -0.01 0.04 0.25 0.00 0.01 10 11 12 A A A Frequencies -- 344.9883 386.2895 491.3218 Red. masses -- 1.8799 2.9201 4.3201 Frc consts -- 0.1318 0.2567 0.6144 IR Inten -- 0.2056 1.4654 1.7955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 -0.01 -0.05 0.09 0.06 -0.21 2 6 0.01 -0.01 0.02 -0.11 0.02 -0.09 0.11 -0.05 -0.08 3 6 0.14 -0.01 0.13 0.02 0.02 0.02 -0.06 -0.01 0.16 4 6 -0.04 -0.04 -0.05 -0.01 0.03 -0.02 -0.05 0.27 0.04 5 1 -0.02 -0.01 0.00 0.11 0.02 0.12 0.13 -0.10 -0.08 6 1 -0.01 0.05 0.01 0.16 -0.11 -0.17 0.23 0.06 -0.31 7 1 -0.01 -0.27 -0.30 -0.01 0.03 -0.02 0.00 0.42 0.09 8 1 -0.35 0.12 -0.10 -0.04 0.02 0.00 0.02 0.16 0.15 9 6 0.02 0.01 0.01 -0.15 -0.07 -0.12 0.03 0.01 0.02 10 6 0.00 0.00 0.00 0.19 0.05 0.14 -0.02 -0.01 -0.01 11 1 0.32 -0.02 0.33 0.07 0.00 0.05 0.16 -0.14 0.15 12 1 0.03 -0.02 0.02 -0.28 0.05 -0.18 0.08 0.07 0.09 13 6 -0.12 0.02 -0.14 -0.03 0.01 0.02 -0.18 -0.05 0.13 14 6 0.02 0.01 0.02 -0.02 0.00 0.02 0.06 -0.24 -0.05 15 1 0.13 -0.23 0.17 0.12 -0.10 0.04 0.11 -0.27 -0.04 16 1 0.16 0.27 0.15 -0.03 0.11 0.17 0.12 -0.18 -0.07 17 1 -0.28 0.02 -0.30 -0.02 -0.01 0.02 -0.17 0.10 0.07 18 8 -0.01 0.00 -0.01 0.10 0.03 0.11 -0.02 0.00 -0.01 19 8 0.00 0.01 0.01 -0.07 -0.06 -0.07 0.00 0.01 0.01 20 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 0.00 21 1 -0.02 -0.01 -0.02 0.50 0.19 0.43 -0.07 -0.03 -0.05 22 1 0.03 0.01 0.02 -0.21 -0.07 -0.17 0.06 0.01 0.07 23 1 0.00 0.01 0.00 0.01 -0.06 0.04 -0.01 0.01 0.00 24 1 0.00 0.00 0.01 0.02 0.04 -0.03 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 536.6654 680.6816 698.4337 Red. masses -- 5.8393 1.6766 3.5712 Frc consts -- 0.9909 0.4577 1.0264 IR Inten -- 0.5260 32.8458 16.3816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.14 0.20 -0.01 -0.01 -0.02 0.00 -0.01 0.00 2 6 0.09 0.34 -0.20 -0.02 0.01 -0.02 -0.02 0.02 -0.03 3 6 -0.14 -0.27 0.12 0.00 0.00 0.00 0.01 0.02 -0.01 4 6 -0.11 0.01 0.11 0.00 0.00 0.00 0.01 -0.01 0.01 5 1 -0.09 -0.04 0.18 0.01 0.00 0.03 -0.02 0.01 -0.04 6 1 -0.11 0.09 0.22 0.02 -0.04 -0.05 -0.03 -0.04 0.02 7 1 -0.11 -0.07 0.05 0.01 0.02 0.00 0.00 -0.08 -0.03 8 1 -0.05 0.15 -0.11 0.01 -0.03 0.02 -0.05 0.03 -0.01 9 6 -0.02 0.00 0.00 -0.05 0.04 0.02 0.07 -0.02 -0.10 10 6 0.02 -0.01 0.01 0.09 0.07 0.12 0.19 -0.04 0.03 11 1 -0.15 -0.20 0.18 0.00 0.00 0.00 -0.05 0.01 -0.07 12 1 -0.05 0.30 -0.32 -0.11 0.01 -0.09 -0.13 0.03 -0.09 13 6 0.13 -0.13 -0.14 0.00 0.00 0.00 -0.01 0.00 0.02 14 6 0.11 -0.06 -0.13 -0.02 0.01 0.00 -0.01 -0.01 0.00 15 1 0.07 -0.17 -0.02 0.03 -0.02 0.00 0.01 0.00 -0.02 16 1 -0.01 -0.07 0.04 -0.02 0.03 0.05 -0.04 -0.02 0.02 17 1 0.16 0.08 -0.14 0.01 -0.01 0.02 -0.04 -0.01 -0.01 18 8 -0.01 0.00 0.01 -0.01 -0.08 0.05 0.02 0.18 -0.12 19 8 0.01 -0.02 0.00 0.00 0.06 -0.06 -0.03 -0.20 0.13 20 6 0.00 0.00 0.00 0.04 -0.04 -0.04 -0.13 0.08 0.10 21 1 0.06 0.00 0.05 -0.58 -0.39 -0.56 -0.53 -0.01 -0.52 22 1 0.02 0.00 0.05 0.26 0.08 0.09 0.06 -0.07 0.29 23 1 0.00 0.01 0.00 0.05 -0.04 -0.06 -0.14 0.11 0.12 24 1 0.00 0.00 0.00 0.06 -0.05 -0.04 -0.19 0.11 0.10 16 17 18 A A A Frequencies -- 708.8655 753.8245 766.5637 Red. masses -- 1.3371 1.5390 1.8614 Frc consts -- 0.3959 0.5153 0.6444 IR Inten -- 85.1697 24.0194 2.3523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 -0.06 0.02 -0.04 -0.06 -0.02 -0.06 2 6 -0.01 -0.03 0.05 -0.02 -0.03 0.04 -0.02 0.01 -0.01 3 6 -0.03 -0.06 0.00 0.02 -0.06 0.06 0.03 -0.01 0.03 4 6 -0.06 0.01 -0.02 -0.03 0.03 0.01 -0.02 -0.01 -0.01 5 1 0.10 -0.02 0.22 0.10 0.02 0.25 0.07 -0.01 0.19 6 1 0.20 0.01 -0.21 0.22 -0.01 -0.24 0.16 -0.08 -0.22 7 1 0.00 0.36 0.19 0.07 0.14 -0.06 0.06 0.12 -0.03 8 1 0.29 -0.20 0.10 0.01 -0.03 0.06 0.02 -0.10 0.09 9 6 0.00 0.00 -0.01 0.00 -0.08 -0.02 -0.02 0.16 0.02 10 6 0.00 -0.01 -0.01 -0.01 0.01 0.06 0.04 0.00 -0.12 11 1 0.27 -0.05 0.36 -0.22 -0.01 -0.14 -0.13 0.02 -0.10 12 1 0.16 -0.06 0.12 0.21 -0.05 0.17 -0.29 0.02 -0.20 13 6 0.04 -0.01 -0.08 0.08 -0.01 -0.04 0.03 0.00 0.00 14 6 -0.04 0.07 -0.02 0.07 0.04 0.06 0.02 0.02 0.05 15 1 0.06 -0.12 0.09 -0.17 0.28 -0.04 -0.11 0.18 -0.04 16 1 0.05 0.25 0.12 -0.02 -0.21 -0.18 -0.06 -0.15 -0.08 17 1 0.32 -0.03 0.22 -0.29 0.05 -0.42 -0.24 0.00 -0.27 18 8 0.01 0.02 -0.02 0.02 0.02 -0.03 -0.04 -0.02 0.06 19 8 0.00 -0.01 0.01 -0.02 0.03 0.00 0.04 -0.07 0.01 20 6 -0.01 0.01 0.01 0.00 0.02 -0.02 -0.01 -0.05 0.04 21 1 -0.01 0.02 -0.01 -0.15 -0.04 -0.07 0.24 0.10 0.07 22 1 0.12 0.00 0.12 -0.25 -0.09 -0.22 0.40 0.17 0.38 23 1 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 24 1 -0.02 0.01 0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 792.3739 832.1359 880.6250 Red. masses -- 1.8017 1.3371 2.2818 Frc consts -- 0.6665 0.5455 1.0426 IR Inten -- 19.4036 1.3743 11.7755 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.01 0.01 -0.02 -0.13 0.03 0.09 2 6 0.03 -0.03 0.04 -0.04 -0.03 -0.01 0.02 0.10 -0.07 3 6 -0.02 -0.01 0.00 0.00 -0.03 0.04 0.06 0.11 -0.08 4 6 -0.01 0.02 -0.01 0.03 0.03 0.05 0.01 -0.11 -0.04 5 1 -0.02 0.00 -0.05 0.01 0.03 -0.04 0.07 0.03 0.43 6 1 -0.03 0.10 0.07 -0.01 -0.05 0.00 0.14 -0.08 -0.11 7 1 -0.02 0.05 0.05 0.02 -0.15 -0.10 0.04 0.03 0.02 8 1 0.05 0.02 -0.02 -0.16 0.16 -0.04 0.17 -0.22 0.04 9 6 -0.02 0.09 0.00 -0.06 0.04 -0.04 -0.04 0.00 -0.03 10 6 0.08 0.08 -0.10 0.03 0.02 -0.05 0.02 0.02 -0.02 11 1 0.11 -0.02 0.13 -0.29 -0.01 -0.27 0.23 0.06 0.07 12 1 0.03 -0.04 0.02 0.61 -0.08 0.42 0.59 0.02 0.28 13 6 0.00 0.00 -0.03 0.04 -0.01 0.01 -0.10 0.01 0.08 14 6 0.03 0.00 0.01 -0.05 0.02 -0.06 0.07 -0.11 -0.01 15 1 -0.06 0.02 0.03 0.17 -0.15 -0.01 0.00 -0.06 -0.02 16 1 0.07 0.00 -0.08 -0.04 0.19 0.19 0.05 -0.20 -0.13 17 1 0.09 0.01 0.05 0.01 0.01 -0.02 -0.09 -0.02 0.09 18 8 -0.08 0.00 0.08 -0.01 0.00 0.03 -0.01 0.00 0.01 19 8 0.04 -0.09 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 20 6 -0.02 -0.06 0.04 0.00 -0.02 0.02 0.00 -0.01 0.01 21 1 -0.09 0.00 -0.25 0.05 0.03 -0.03 -0.01 0.02 -0.04 22 1 -0.67 0.07 -0.56 0.12 0.04 0.13 -0.01 0.00 0.04 23 1 0.00 0.06 -0.03 0.00 0.01 0.00 0.00 0.00 -0.01 24 1 0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 918.5481 936.8012 967.8153 Red. masses -- 1.5007 1.6242 2.4901 Frc consts -- 0.7460 0.8398 1.3742 IR Inten -- 3.5407 0.8278 2.1675 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 -0.03 0.08 -0.01 0.00 -0.08 0.01 0.16 2 6 -0.07 0.01 -0.05 0.04 0.05 -0.01 -0.07 -0.14 0.04 3 6 -0.09 -0.02 -0.04 0.01 0.00 0.02 -0.01 0.04 -0.12 4 6 0.00 -0.01 0.01 -0.08 -0.08 -0.08 0.00 0.17 0.01 5 1 -0.05 0.05 -0.29 -0.05 -0.15 -0.18 -0.01 0.04 0.22 6 1 -0.16 -0.09 0.15 -0.06 0.24 0.12 -0.02 0.03 0.08 7 1 -0.12 -0.11 0.13 -0.04 0.25 0.15 -0.07 0.01 0.03 8 1 0.01 0.06 -0.09 0.26 -0.29 0.08 -0.02 0.28 -0.17 9 6 -0.04 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 10 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.06 0.46 -0.02 0.03 0.04 0.40 -0.06 0.17 12 1 0.27 0.01 0.23 0.06 0.06 0.02 -0.13 -0.19 -0.12 13 6 0.01 0.00 -0.01 0.05 0.00 0.12 0.13 0.00 0.03 14 6 0.06 0.03 0.10 -0.08 0.03 -0.04 0.01 -0.08 -0.10 15 1 -0.14 0.29 -0.04 0.16 -0.11 -0.03 0.29 -0.13 -0.16 16 1 -0.06 -0.21 -0.10 -0.13 0.14 0.26 -0.01 0.02 0.07 17 1 -0.14 0.02 -0.16 -0.48 0.01 -0.42 -0.30 0.05 -0.43 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 20 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 21 1 0.01 0.02 -0.01 -0.03 0.01 -0.01 -0.01 0.03 0.01 22 1 0.16 0.00 0.19 -0.07 0.00 -0.08 0.13 0.02 0.04 23 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 24 1 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 25 26 27 A A A Frequencies -- 975.4483 985.5437 1003.7429 Red. masses -- 2.2482 1.5169 2.0218 Frc consts -- 1.2603 0.8681 1.2002 IR Inten -- 62.5124 4.4005 14.6400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.09 -0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.11 -0.04 0.07 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.03 0.08 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.11 -0.04 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.06 0.45 -0.08 6 1 -0.01 0.01 0.01 0.01 0.00 0.00 -0.05 0.13 0.07 7 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.02 0.06 0.04 8 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.16 -0.14 -0.01 9 6 -0.03 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 10 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.01 0.02 0.00 0.00 0.00 -0.29 0.24 0.17 12 1 -0.03 -0.02 -0.05 -0.01 0.00 0.00 -0.27 0.20 0.30 13 6 0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.08 -0.06 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 -0.15 -0.06 15 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.11 -0.11 -0.08 16 1 0.00 0.02 0.02 0.00 0.00 0.00 0.07 -0.10 -0.09 17 1 -0.04 0.00 -0.04 0.00 0.00 0.00 0.14 0.39 -0.04 18 8 0.01 0.10 -0.10 0.04 0.04 0.02 -0.01 0.01 0.01 19 8 0.01 0.10 -0.09 0.04 0.04 0.02 0.00 0.00 -0.01 20 6 -0.01 -0.17 0.17 -0.14 -0.09 -0.09 0.00 -0.01 0.01 21 1 0.23 -0.50 -0.01 0.03 -0.09 0.00 0.01 0.00 0.00 22 1 -0.38 -0.10 0.37 -0.06 -0.02 0.07 0.09 -0.01 0.06 23 1 0.00 -0.44 0.11 -0.25 0.32 0.55 0.00 0.01 -0.01 24 1 -0.20 -0.14 0.19 0.62 -0.23 -0.16 -0.02 -0.01 0.02 28 29 30 A A A Frequencies -- 1021.0330 1029.4072 1033.2662 Red. masses -- 2.1433 1.0478 2.0647 Frc consts -- 1.3165 0.6542 1.2988 IR Inten -- 2.0510 0.3182 6.3738 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.14 0.00 0.00 0.00 0.02 -0.04 -0.05 2 6 -0.09 -0.05 -0.05 -0.01 0.00 0.00 0.01 0.06 0.01 3 6 0.13 0.00 0.06 0.00 0.00 0.00 0.09 0.09 -0.08 4 6 -0.11 0.09 -0.09 0.00 0.00 0.00 -0.09 0.04 0.10 5 1 -0.10 -0.24 -0.12 0.00 0.00 -0.01 -0.07 -0.37 -0.05 6 1 -0.13 0.29 0.27 -0.01 0.01 0.01 -0.02 -0.02 0.00 7 1 -0.07 0.34 0.14 0.00 0.01 0.00 -0.11 0.00 0.14 8 1 0.22 -0.06 -0.03 0.01 0.00 -0.01 -0.30 -0.05 0.31 9 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 11 1 -0.17 -0.04 -0.39 -0.01 0.00 -0.01 -0.06 0.24 0.09 12 1 0.14 -0.16 -0.04 0.01 0.00 0.01 -0.06 0.24 0.29 13 6 -0.06 -0.01 -0.08 0.00 0.00 0.00 0.11 0.02 -0.11 14 6 0.06 -0.01 0.04 0.00 0.00 0.00 -0.06 -0.12 0.05 15 1 0.00 0.17 -0.09 0.00 0.01 -0.01 -0.21 -0.22 0.22 16 1 0.01 -0.14 -0.11 0.00 0.00 0.00 -0.20 -0.20 0.14 17 1 0.17 -0.10 0.17 0.01 0.01 0.01 0.07 -0.23 -0.06 18 8 -0.01 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 20 6 0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 -0.01 -0.01 21 1 -0.03 0.08 -0.01 -0.03 0.06 0.00 -0.03 0.05 -0.01 22 1 0.11 -0.04 0.23 0.01 0.00 0.00 -0.07 -0.02 0.04 23 1 0.02 0.04 -0.05 -0.07 -0.56 0.38 0.01 -0.02 -0.01 24 1 0.00 -0.04 0.02 0.08 0.59 -0.42 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1040.1576 1059.4919 1111.9045 Red. masses -- 1.9854 4.6387 2.2053 Frc consts -- 1.2656 3.0679 1.6064 IR Inten -- 20.6381 17.8539 6.3119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.01 -0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.00 0.00 3 6 -0.02 -0.01 0.00 0.02 0.01 0.01 -0.02 0.00 -0.01 4 6 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.02 -0.01 0.01 5 1 0.02 0.08 0.02 0.00 0.04 -0.04 -0.01 -0.10 0.01 6 1 0.01 -0.02 -0.02 -0.04 0.01 0.06 0.03 0.17 -0.01 7 1 0.02 -0.02 -0.02 -0.04 0.04 0.05 0.12 0.04 -0.14 8 1 0.00 0.02 -0.03 0.07 -0.03 -0.01 -0.07 -0.02 0.07 9 6 -0.04 0.01 0.06 -0.21 0.16 0.20 -0.07 0.07 0.04 10 6 0.01 0.02 -0.02 0.13 -0.12 -0.10 -0.12 0.06 0.10 11 1 0.01 -0.01 0.02 -0.05 0.03 -0.02 0.02 0.01 0.06 12 1 -0.05 -0.01 -0.06 0.13 -0.05 0.04 0.05 -0.02 0.02 13 6 0.00 0.00 0.02 0.00 0.01 -0.02 -0.03 0.00 -0.03 14 6 0.00 0.01 -0.01 0.02 -0.03 0.01 0.01 -0.01 0.01 15 1 0.00 -0.02 0.01 -0.03 0.00 0.01 0.22 0.16 -0.22 16 1 0.04 0.05 0.00 -0.03 -0.06 0.01 -0.27 -0.17 0.23 17 1 -0.02 0.04 -0.01 0.03 0.03 0.01 0.06 0.04 0.05 18 8 -0.01 0.06 -0.02 0.17 -0.13 -0.12 0.02 0.12 -0.07 19 8 -0.07 -0.01 0.08 -0.10 0.01 0.12 0.03 -0.12 0.04 20 6 0.17 -0.10 -0.15 -0.02 0.19 -0.11 0.08 -0.09 -0.04 21 1 -0.23 0.49 -0.04 0.23 -0.48 -0.09 0.09 -0.37 0.12 22 1 -0.44 -0.13 0.53 -0.26 0.17 -0.24 0.31 0.21 -0.41 23 1 0.13 -0.11 -0.12 -0.08 -0.25 0.24 0.08 -0.04 -0.14 24 1 0.16 -0.18 -0.05 -0.01 -0.23 0.18 0.14 -0.02 -0.09 34 35 36 A A A Frequencies -- 1115.1521 1137.2535 1147.0973 Red. masses -- 1.2292 1.1452 1.1073 Frc consts -- 0.9006 0.8726 0.8585 IR Inten -- 2.6954 6.0600 1.6837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.03 0.01 -0.03 0.03 -0.03 0.03 2 6 0.01 -0.01 0.01 0.06 0.00 0.02 0.02 0.02 0.02 3 6 -0.04 -0.01 -0.02 0.05 0.01 0.03 -0.01 0.00 -0.01 4 6 0.04 -0.02 0.02 -0.03 0.00 0.00 -0.04 0.03 -0.03 5 1 -0.03 -0.26 0.04 0.04 0.16 0.04 0.09 0.52 -0.05 6 1 0.11 0.41 -0.05 -0.04 -0.35 -0.04 -0.13 -0.41 0.12 7 1 0.21 0.03 -0.26 -0.32 -0.17 0.39 0.14 0.22 -0.19 8 1 -0.12 -0.04 0.12 0.24 0.13 -0.30 -0.28 -0.21 0.39 9 6 0.02 -0.02 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 10 6 0.04 -0.02 -0.04 0.01 -0.01 0.00 0.00 -0.01 0.00 11 1 0.04 0.01 0.11 -0.05 0.03 -0.04 0.07 -0.07 -0.06 12 1 -0.03 0.01 0.01 -0.03 0.04 0.02 0.10 -0.11 -0.13 13 6 -0.04 0.01 -0.03 -0.03 0.01 -0.03 0.00 -0.01 -0.02 14 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 15 1 0.32 0.23 -0.31 0.26 0.15 -0.23 0.06 0.01 -0.04 16 1 -0.34 -0.19 0.31 -0.31 -0.16 0.30 -0.18 -0.10 0.16 17 1 0.07 0.05 0.06 0.01 -0.10 0.03 0.02 0.01 0.00 18 8 -0.01 -0.04 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 19 8 -0.01 0.04 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 20 6 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.03 0.13 -0.04 -0.02 0.04 -0.01 -0.02 0.05 0.00 22 1 -0.13 -0.07 0.13 -0.05 0.00 -0.05 -0.04 -0.01 -0.01 23 1 -0.03 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.01 24 1 -0.04 -0.01 0.04 -0.01 -0.01 0.01 -0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1170.1421 1176.3982 1191.7863 Red. masses -- 1.3807 2.2170 1.3256 Frc consts -- 1.1139 1.8077 1.1093 IR Inten -- 56.6327 131.4080 6.2870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.01 0.04 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.01 -0.01 0.00 3 6 0.03 -0.02 -0.03 0.02 -0.01 -0.02 0.00 0.00 0.00 4 6 -0.05 -0.02 0.05 -0.04 -0.02 0.04 -0.01 0.00 0.00 5 1 0.02 0.05 0.02 0.02 0.06 0.02 0.00 0.01 0.00 6 1 -0.04 0.00 0.04 -0.04 0.00 0.02 -0.01 -0.07 0.01 7 1 -0.05 0.01 0.07 -0.04 -0.01 0.06 0.02 0.02 -0.03 8 1 -0.17 -0.10 0.21 -0.09 -0.05 0.11 0.02 0.01 -0.03 9 6 0.03 -0.01 -0.03 -0.09 0.04 0.08 0.04 0.02 -0.06 10 6 0.04 -0.03 -0.03 -0.08 0.06 0.06 -0.05 0.09 0.02 11 1 0.12 -0.13 -0.12 0.04 -0.05 -0.05 -0.02 0.02 0.02 12 1 -0.21 0.27 0.30 -0.15 0.19 0.20 -0.03 0.03 0.04 13 6 -0.01 -0.03 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 14 6 0.03 0.03 -0.03 0.02 0.01 -0.02 0.00 0.00 0.00 15 1 0.29 0.21 -0.29 0.20 0.20 -0.25 0.03 0.03 -0.04 16 1 0.29 0.20 -0.22 0.21 0.19 -0.09 -0.01 0.01 0.02 17 1 -0.07 -0.36 0.03 -0.05 -0.31 0.03 -0.01 -0.05 0.00 18 8 -0.04 0.03 0.03 0.09 -0.06 -0.07 0.03 -0.07 -0.01 19 8 -0.05 0.03 0.05 0.11 -0.07 -0.10 -0.02 -0.04 0.04 20 6 0.04 -0.02 -0.03 -0.08 0.04 0.07 -0.01 0.03 -0.01 21 1 0.12 -0.23 -0.02 -0.27 0.51 0.04 0.21 -0.50 0.02 22 1 0.10 0.02 -0.13 -0.19 -0.01 0.20 -0.36 -0.12 0.43 23 1 0.00 -0.01 0.05 -0.01 -0.05 -0.08 0.05 0.32 -0.25 24 1 -0.04 -0.02 0.01 0.10 -0.02 0.02 0.07 0.32 -0.23 40 41 42 A A A Frequencies -- 1193.8332 1206.9699 1246.2517 Red. masses -- 1.1028 1.1002 1.1209 Frc consts -- 0.9261 0.9443 1.0257 IR Inten -- 1.1935 7.6007 40.1067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.01 -0.01 0.00 -0.05 0.00 0.01 0.01 2 6 0.00 0.03 0.02 -0.03 0.02 0.03 0.00 -0.01 0.00 3 6 -0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.02 -0.04 0.01 -0.02 0.02 0.00 0.00 0.00 5 1 -0.05 -0.29 0.03 0.04 0.20 0.01 -0.04 -0.02 -0.07 6 1 -0.04 -0.27 0.02 0.05 0.44 -0.04 0.05 -0.03 -0.04 7 1 0.02 -0.01 -0.07 -0.30 -0.20 0.42 0.00 -0.02 -0.02 8 1 0.05 -0.03 0.00 -0.23 -0.09 0.24 0.02 -0.02 0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.26 -0.30 -0.30 0.24 -0.25 -0.27 0.04 -0.05 -0.04 12 1 -0.18 0.31 0.36 0.07 -0.14 -0.16 -0.05 0.06 0.07 13 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 0.03 0.01 -0.03 -0.02 0.10 0.02 15 1 -0.04 0.05 -0.01 -0.06 -0.05 0.06 0.49 -0.47 0.18 16 1 -0.02 0.04 0.08 -0.06 -0.05 0.04 -0.15 -0.48 -0.46 17 1 0.09 0.54 -0.05 0.05 0.23 -0.03 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.02 0.00 0.01 -0.04 0.00 -0.01 0.02 0.00 22 1 -0.04 0.00 -0.01 -0.02 -0.01 0.05 -0.02 0.00 0.02 23 1 0.00 -0.01 -0.01 0.00 0.04 -0.01 0.00 -0.02 -0.01 24 1 0.01 -0.01 0.00 0.00 0.04 -0.02 0.02 -0.01 0.00 43 44 45 A A A Frequencies -- 1263.5254 1274.4327 1283.1637 Red. masses -- 1.1067 1.1026 1.1311 Frc consts -- 1.0410 1.0551 1.0973 IR Inten -- 19.9481 28.8130 5.4068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.01 0.04 -0.08 -0.02 0.00 0.01 0.00 5 1 0.32 -0.06 0.61 0.04 -0.06 0.10 0.03 -0.01 0.05 6 1 -0.52 0.12 0.42 -0.08 -0.05 0.07 -0.04 0.01 0.03 7 1 0.02 -0.07 -0.10 0.11 0.62 0.34 0.01 -0.02 -0.02 8 1 0.10 -0.02 -0.01 -0.49 0.36 -0.26 0.02 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 11 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 12 1 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.02 -0.06 0.04 0.01 -0.02 0.02 0.02 -0.01 0.00 16 1 -0.03 -0.06 -0.04 -0.01 -0.02 -0.01 0.00 -0.01 -0.02 17 1 0.00 0.01 0.00 0.01 0.05 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 20 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.06 -0.05 -0.04 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.05 0.01 22 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 0.02 23 1 0.01 -0.03 -0.05 -0.01 -0.01 0.03 -0.10 0.45 0.53 24 1 0.05 -0.01 -0.01 -0.02 -0.02 0.02 -0.67 0.17 0.03 46 47 48 A A A Frequencies -- 1305.2165 1306.1694 1318.1398 Red. masses -- 1.6591 2.0770 1.4682 Frc consts -- 1.6653 2.0878 1.5030 IR Inten -- 17.1826 4.6859 0.2369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.06 0.20 -0.05 0.01 0.03 0.01 2 6 0.02 -0.01 -0.01 -0.06 0.00 0.08 0.02 -0.08 -0.06 3 6 -0.01 0.00 0.01 0.06 0.01 -0.06 -0.02 0.04 0.01 4 6 0.01 0.01 -0.01 -0.10 -0.08 0.12 -0.08 -0.07 0.10 5 1 0.02 0.10 0.02 -0.10 -0.42 -0.08 0.02 0.25 -0.05 6 1 0.00 0.07 0.00 -0.04 -0.42 -0.01 0.05 0.15 -0.02 7 1 -0.01 -0.05 -0.01 0.09 0.03 -0.15 0.19 0.11 -0.24 8 1 0.02 -0.02 0.01 0.12 -0.01 -0.06 0.21 0.10 -0.25 9 6 0.05 0.01 -0.07 0.01 0.00 -0.02 -0.01 0.00 0.01 10 6 -0.06 0.09 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.11 -0.07 -0.10 0.27 -0.27 -0.28 12 1 -0.03 0.06 0.07 0.14 -0.36 -0.38 -0.11 0.12 0.14 13 6 0.00 0.01 0.00 -0.01 -0.03 0.01 0.01 0.05 0.00 14 6 0.00 0.01 0.00 0.01 -0.02 -0.01 0.05 0.03 -0.04 15 1 -0.04 -0.01 0.03 0.07 0.03 -0.06 -0.33 -0.11 0.24 16 1 -0.04 -0.01 0.04 0.05 0.02 -0.04 -0.23 -0.10 0.24 17 1 -0.01 -0.07 0.01 0.06 0.32 -0.03 -0.04 -0.26 0.03 18 8 -0.04 -0.01 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.05 -0.07 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 20 6 0.02 0.11 -0.08 0.01 0.02 -0.02 0.00 -0.01 0.00 21 1 0.08 -0.21 0.02 0.02 -0.04 0.00 0.00 0.01 0.00 22 1 -0.12 -0.04 0.19 -0.02 -0.01 0.06 0.04 0.01 -0.01 23 1 -0.08 -0.49 0.40 -0.02 -0.09 0.09 0.00 0.04 -0.01 24 1 -0.12 -0.49 0.37 -0.04 -0.09 0.08 -0.01 0.03 -0.02 49 50 51 A A A Frequencies -- 1351.6161 1359.8018 1366.3924 Red. masses -- 2.1718 1.8738 4.8118 Frc consts -- 2.3376 2.0414 5.2931 IR Inten -- 6.8183 27.2711 4.3873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.03 0.01 0.10 0.01 -0.01 0.28 0.11 2 6 -0.01 0.09 0.04 -0.06 -0.02 0.06 0.16 -0.25 -0.27 3 6 -0.10 0.04 0.10 -0.07 0.01 0.07 -0.04 0.00 0.04 4 6 0.03 -0.03 -0.02 0.09 0.00 -0.11 0.06 -0.02 -0.09 5 1 0.01 -0.04 0.00 -0.07 -0.47 0.06 0.02 -0.10 0.17 6 1 0.00 -0.01 0.00 -0.06 -0.29 0.02 -0.06 -0.14 0.04 7 1 0.07 0.04 -0.09 -0.12 -0.10 0.14 -0.19 -0.17 0.21 8 1 0.09 0.04 -0.13 -0.14 -0.15 0.23 -0.21 -0.29 0.45 9 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 10 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 11 1 0.33 -0.38 -0.35 0.01 -0.06 -0.02 0.10 -0.12 -0.11 12 1 0.18 -0.19 -0.22 -0.06 -0.04 -0.02 -0.02 0.04 0.05 13 6 0.09 0.14 -0.07 0.00 0.05 0.01 0.05 0.04 -0.05 14 6 -0.10 -0.13 0.08 0.12 0.02 -0.11 -0.20 -0.02 0.19 15 1 0.27 0.06 -0.19 -0.20 -0.13 0.17 -0.11 0.08 0.02 16 1 0.19 0.05 -0.20 -0.18 -0.11 0.17 0.03 0.07 0.01 17 1 -0.04 -0.40 0.00 -0.11 -0.53 0.06 0.07 0.28 -0.05 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 22 1 -0.04 0.00 0.00 0.02 -0.01 0.01 0.04 0.02 0.00 23 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1402.8886 1805.2441 2649.6143 Red. masses -- 6.0958 9.2758 1.0764 Frc consts -- 7.0685 17.8103 4.4524 IR Inten -- 29.4444 0.9263 4.3034 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.05 -0.01 0.01 2 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.18 0.54 0.23 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.04 -0.04 -0.04 -0.01 -0.04 5 1 -0.02 -0.05 -0.02 0.00 -0.03 0.01 -0.32 0.06 0.18 6 1 0.00 0.05 0.01 0.00 -0.01 0.00 -0.31 0.03 -0.40 7 1 0.00 -0.01 -0.01 0.03 0.02 -0.13 0.52 -0.24 0.28 8 1 0.00 -0.01 0.02 0.18 0.04 -0.09 0.11 0.33 0.24 9 6 0.12 0.39 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 -0.39 0.27 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.01 0.14 0.18 -0.11 -0.01 -0.02 0.01 12 1 0.13 -0.01 0.12 -0.02 0.02 0.02 0.01 0.01 -0.01 13 6 -0.01 0.00 0.01 0.08 -0.59 -0.13 0.00 0.00 0.00 14 6 0.03 0.00 -0.02 0.01 0.06 0.00 -0.01 0.00 0.00 15 1 -0.06 0.00 0.03 0.06 0.09 -0.14 0.02 0.03 0.04 16 1 0.01 0.00 -0.01 0.14 0.08 -0.03 0.05 -0.04 0.03 17 1 -0.01 -0.04 0.01 0.18 -0.01 -0.18 0.00 0.00 0.00 18 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.24 0.16 0.28 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.52 0.24 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 55 56 57 A A A Frequencies -- 2654.9202 2660.7222 2668.9312 Red. masses -- 1.0802 1.0959 1.0875 Frc consts -- 4.4860 4.5712 4.5641 IR Inten -- 35.6134 29.4280 87.1527 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 -0.06 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.01 -0.03 5 1 0.01 0.00 -0.01 0.02 0.00 -0.01 0.44 -0.08 -0.24 6 1 0.01 0.00 0.01 0.01 0.00 0.01 0.35 -0.04 0.46 7 1 -0.07 0.03 -0.04 0.03 -0.01 0.01 0.40 -0.19 0.22 8 1 -0.01 -0.05 -0.03 0.01 0.02 0.01 0.10 0.30 0.22 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 12 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.05 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.19 0.38 0.46 0.00 0.00 0.00 0.01 0.02 0.02 16 1 0.53 -0.46 0.31 0.00 0.00 0.00 0.03 -0.02 0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.06 0.03 0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.67 0.01 -0.13 0.05 0.00 0.01 24 1 0.00 0.00 0.00 -0.14 -0.40 -0.59 0.00 0.01 0.01 58 59 60 A A A Frequencies -- 2698.4609 2729.4946 2731.0241 Red. masses -- 1.0399 1.0497 1.0510 Frc consts -- 4.4616 4.6077 4.6185 IR Inten -- 30.6148 34.8660 16.5754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.05 2 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 1 0.00 0.00 0.00 0.10 -0.02 -0.05 0.63 -0.12 -0.29 6 1 -0.02 0.00 -0.02 -0.07 0.01 -0.08 -0.39 0.04 -0.44 7 1 -0.01 0.00 0.00 -0.12 0.05 -0.07 -0.12 0.05 -0.07 8 1 0.00 -0.01 -0.01 0.06 0.14 0.12 0.04 0.10 0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 12 1 0.00 -0.01 0.00 -0.04 -0.09 0.05 -0.09 -0.19 0.12 13 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.26 0.40 0.55 -0.06 -0.10 -0.14 16 1 0.00 0.00 0.00 -0.42 0.33 -0.27 0.11 -0.08 0.07 17 1 0.00 0.00 0.00 0.06 -0.02 -0.06 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.01 23 1 0.70 0.01 0.17 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 -0.17 -0.37 -0.55 0.00 0.00 0.00 0.01 0.01 0.02 61 62 63 A A A Frequencies -- 2733.2709 2735.2661 2745.1541 Red. masses -- 1.0489 1.0685 1.0675 Frc consts -- 4.6171 4.7100 4.7397 IR Inten -- 22.5549 42.5306 70.9518 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 -0.03 -0.05 0.04 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.05 0.02 4 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.17 0.03 0.08 0.21 -0.04 -0.10 0.01 0.00 -0.01 6 1 0.08 -0.01 0.09 -0.11 0.01 -0.12 -0.01 0.00 -0.01 7 1 -0.44 0.17 -0.26 0.01 0.00 0.01 -0.02 0.00 -0.01 8 1 0.24 0.57 0.45 -0.01 -0.03 -0.03 0.02 0.05 0.04 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 -0.09 0.04 0.01 0.03 -0.01 0.34 0.60 -0.28 12 1 0.05 0.10 -0.06 0.36 0.73 -0.45 -0.01 -0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.03 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.05 -0.08 -0.11 0.02 0.02 0.03 0.01 0.02 0.03 16 1 0.08 -0.06 0.05 -0.04 0.03 -0.03 -0.02 0.01 -0.01 17 1 -0.04 0.01 0.04 0.02 0.00 -0.02 -0.46 0.12 0.46 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 0.03 -0.17 -0.03 0.00 -0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 2755.9953 2758.8870 2776.6546 Red. masses -- 1.0777 1.0772 1.0784 Frc consts -- 4.8229 4.8308 4.8985 IR Inten -- 127.9198 46.3034 127.8453 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 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 -0.04 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.01 7 1 0.01 -0.01 0.01 -0.04 0.01 -0.02 0.01 0.00 0.00 8 1 0.00 -0.01 -0.01 0.03 0.07 0.05 0.00 0.00 0.00 9 6 -0.01 0.08 0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.06 11 1 -0.06 -0.10 0.05 0.29 0.51 -0.24 0.00 0.01 0.00 12 1 -0.06 -0.13 0.08 -0.02 -0.04 0.02 -0.02 -0.03 0.02 13 6 0.01 0.00 -0.01 -0.04 0.01 0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 -0.03 -0.04 -0.05 0.00 -0.01 -0.01 16 1 0.01 -0.01 0.00 0.04 -0.03 0.03 0.01 -0.01 0.00 17 1 -0.08 0.02 0.08 0.51 -0.14 -0.51 0.01 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.05 -0.02 0.07 -0.02 -0.01 0.02 0.59 0.24 -0.76 22 1 0.16 -0.94 -0.15 0.03 -0.15 -0.02 0.01 -0.08 -0.01 23 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 24 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 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 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 153.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 940.547532085.000552239.94844 X 0.99990 -0.00722 -0.01241 Y 0.00840 0.99518 0.09775 Z 0.01164 -0.09784 0.99513 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09209 0.04154 0.03867 Rotational constants (GHZ): 1.91882 0.86558 0.80571 1 imaginary frequencies ignored. Zero-point vibrational energy 490596.1 (Joules/Mol) 117.25527 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.34 82.21 157.77 176.66 235.89 (Kelvin) 274.17 306.31 362.70 496.36 555.78 706.90 772.14 979.35 1004.89 1019.90 1084.58 1102.91 1140.05 1197.26 1267.02 1321.58 1347.85 1392.47 1403.45 1417.98 1444.16 1469.04 1481.09 1486.64 1496.55 1524.37 1599.78 1604.45 1636.25 1650.42 1683.57 1692.57 1714.71 1717.66 1736.56 1793.08 1817.93 1833.62 1846.18 1877.91 1879.28 1896.51 1944.67 1956.45 1965.93 2018.44 2597.34 3812.20 3819.83 3828.18 3839.99 3882.48 3927.13 3929.33 3932.56 3935.43 3949.66 3965.26 3969.42 3994.98 Zero-point correction= 0.186858 (Hartree/Particle) Thermal correction to Energy= 0.197565 Thermal correction to Enthalpy= 0.198509 Thermal correction to Gibbs Free Energy= 0.148987 Sum of electronic and zero-point Energies= 0.146519 Sum of electronic and thermal Energies= 0.157226 Sum of electronic and thermal Enthalpies= 0.158170 Sum of electronic and thermal Free Energies= 0.108648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.974 40.267 104.228 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.987 Rotational 0.889 2.981 29.864 Vibrational 122.196 34.305 31.999 Vibration 1 0.594 1.982 5.447 Vibration 2 0.596 1.975 4.554 Vibration 3 0.606 1.941 3.275 Vibration 4 0.610 1.930 3.056 Vibration 5 0.623 1.887 2.504 Vibration 6 0.634 1.853 2.222 Vibration 7 0.644 1.821 2.019 Vibration 8 0.664 1.759 1.716 Vibration 9 0.723 1.585 1.189 Vibration 10 0.755 1.499 1.014 Vibration 11 0.847 1.269 0.680 Vibration 12 0.892 1.169 0.573 Q Log10(Q) Ln(Q) Total Bot 0.295736D-68 -68.529095 -157.794073 Total V=0 0.262732D+18 17.419513 40.109912 Vib (Bot) 0.264718D-82 -82.577216 -190.141067 Vib (Bot) 1 0.568858D+01 0.755004 1.738461 Vib (Bot) 2 0.361504D+01 0.558113 1.285102 Vib (Bot) 3 0.186796D+01 0.271367 0.624847 Vib (Bot) 4 0.166331D+01 0.220973 0.508809 Vib (Bot) 5 0.123154D+01 0.090449 0.208266 Vib (Bot) 6 0.105006D+01 0.021216 0.048850 Vib (Bot) 7 0.931826D+00 -0.030665 -0.070609 Vib (Bot) 8 0.773457D+00 -0.111564 -0.256886 Vib (Bot) 9 0.536530D+00 -0.270406 -0.622632 Vib (Bot) 10 0.465989D+00 -0.331625 -0.763594 Vib (Bot) 11 0.337080D+00 -0.472267 -1.087436 Vib (Bot) 12 0.296151D+00 -0.528486 -1.216885 Vib (V=0) 0.235176D+04 3.371392 7.762918 Vib (V=0) 1 0.621052D+01 0.793128 1.826244 Vib (V=0) 2 0.414945D+01 0.617990 1.422976 Vib (V=0) 3 0.243372D+01 0.386271 0.889421 Vib (V=0) 4 0.223684D+01 0.349634 0.805062 Vib (V=0) 5 0.182917D+01 0.262254 0.603862 Vib (V=0) 6 0.166303D+01 0.220899 0.508640 Vib (V=0) 7 0.155750D+01 0.192427 0.443080 Vib (V=0) 8 0.142100D+01 0.152593 0.351359 Vib (V=0) 9 0.123339D+01 0.091101 0.209769 Vib (V=0) 10 0.118348D+01 0.073161 0.168459 Vib (V=0) 11 0.110301D+01 0.042580 0.098044 Vib (V=0) 12 0.108112D+01 0.033876 0.078002 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.744530D+08 7.871882 18.125678 Rotational 0.750255D+06 5.875209 13.528168 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000743 0.000008998 0.000002326 2 6 0.000001115 -0.000003195 0.000003663 3 6 0.000002403 -0.000001729 -0.000012942 4 6 0.000003414 0.000002318 0.000001069 5 1 0.000002285 0.000006593 -0.000006785 6 1 0.000001240 0.000000710 -0.000002776 7 1 0.000000328 -0.000012226 0.000001855 8 1 -0.000002823 -0.000000779 0.000000387 9 6 -0.000000428 -0.000007143 0.000001546 10 6 -0.000004140 0.000000642 -0.000006036 11 1 -0.000004040 -0.000000262 0.000007855 12 1 -0.000001058 -0.000000209 -0.000000699 13 6 0.000001395 0.000002296 0.000003057 14 6 0.000002560 -0.000003131 0.000005207 15 1 -0.000000856 -0.000000840 -0.000000524 16 1 -0.000000147 -0.000000449 -0.000000179 17 1 0.000001044 0.000000276 0.000000085 18 8 0.000002253 -0.000003150 -0.000002125 19 8 -0.000001181 0.000002927 0.000001037 20 6 -0.000003523 0.000006726 0.000003409 21 1 0.000001461 0.000003404 -0.000000175 22 1 -0.000001548 0.000002119 -0.000001187 23 1 -0.000000125 0.000001094 0.000000353 24 1 0.000001114 -0.000004990 0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012942 RMS 0.000003679 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007999 RMS 0.000001775 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03704 0.00023 0.00055 0.00127 0.00180 Eigenvalues --- 0.00422 0.00529 0.00555 0.00715 0.00857 Eigenvalues --- 0.01237 0.01355 0.01469 0.01606 0.01705 Eigenvalues --- 0.01811 0.02375 0.02527 0.02573 0.02832 Eigenvalues --- 0.02966 0.03098 0.03231 0.03395 0.03684 Eigenvalues --- 0.03855 0.03928 0.04311 0.04450 0.04572 Eigenvalues --- 0.04992 0.05463 0.05800 0.06359 0.07291 Eigenvalues --- 0.07803 0.08454 0.09184 0.10531 0.10845 Eigenvalues --- 0.12288 0.15426 0.19191 0.20150 0.22339 Eigenvalues --- 0.23161 0.23521 0.23978 0.24824 0.25134 Eigenvalues --- 0.25542 0.26219 0.26425 0.26551 0.26956 Eigenvalues --- 0.27481 0.28489 0.29460 0.30848 0.31759 Eigenvalues --- 0.34197 0.34487 0.36610 0.40402 0.48994 Eigenvalues --- 0.68716 Eigenvectors required to have negative eigenvalues: R5 R9 D79 D78 D77 1 -0.76887 -0.18138 -0.17768 -0.17719 -0.16393 D82 D37 R16 D38 D39 1 0.16193 0.11194 0.10633 0.10195 0.10187 Angle between quadratic step and forces= 75.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021271 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81851 0.00000 0.00000 0.00001 0.00001 2.81852 R2 2.90535 -0.00001 0.00000 -0.00002 -0.00002 2.90533 R3 2.09572 0.00000 0.00000 -0.00002 -0.00002 2.09570 R4 2.10460 0.00000 0.00000 -0.00001 -0.00001 2.10459 R5 4.10937 0.00000 0.00000 -0.00003 -0.00003 4.10934 R6 2.04901 0.00000 0.00000 0.00000 0.00000 2.04901 R7 2.82540 0.00000 0.00000 0.00000 0.00000 2.82540 R8 2.83108 0.00000 0.00000 0.00000 0.00000 2.83108 R9 6.53620 0.00000 0.00000 -0.00006 -0.00006 6.53614 R10 2.05834 0.00000 0.00000 0.00000 0.00000 2.05834 R11 2.52522 0.00000 0.00000 -0.00001 -0.00001 2.52521 R12 2.10617 0.00000 0.00000 -0.00001 -0.00001 2.10615 R13 2.09321 0.00000 0.00000 -0.00001 -0.00001 2.09320 R14 4.32246 0.00000 0.00000 -0.00090 -0.00090 4.32156 R15 5.32457 0.00000 0.00000 0.00028 0.00028 5.32485 R16 2.62727 0.00001 0.00000 0.00002 0.00002 2.62730 R17 2.66438 0.00000 0.00000 0.00000 0.00000 2.66438 R18 2.02611 0.00000 0.00000 0.00000 0.00000 2.02611 R19 2.62465 0.00000 0.00000 0.00001 0.00001 2.62466 R20 2.01288 0.00000 0.00000 0.00001 0.00001 2.01289 R21 2.83644 0.00000 0.00000 0.00002 0.00002 2.83646 R22 2.05709 0.00000 0.00000 0.00000 0.00000 2.05709 R23 2.09936 0.00000 0.00000 0.00000 0.00000 2.09937 R24 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 R25 2.74494 0.00000 0.00000 0.00002 0.00002 2.74496 R26 2.75816 0.00000 0.00000 0.00000 0.00000 2.75816 R27 2.07399 0.00000 0.00000 0.00000 0.00000 2.07398 R28 2.07349 0.00000 0.00000 0.00001 0.00001 2.07350 A1 1.99248 0.00000 0.00000 -0.00001 -0.00001 1.99247 A2 1.91917 0.00000 0.00000 -0.00001 -0.00001 1.91916 A3 1.88304 0.00000 0.00000 -0.00001 -0.00001 1.88302 A4 1.91441 0.00000 0.00000 -0.00005 -0.00005 1.91436 A5 1.90317 0.00000 0.00000 0.00002 0.00002 1.90319 A6 1.84549 0.00000 0.00000 0.00007 0.00007 1.84556 A7 1.86434 0.00000 0.00000 0.00004 0.00004 1.86438 A8 2.02659 0.00000 0.00000 0.00003 0.00003 2.02661 A9 2.07588 0.00000 0.00000 -0.00008 -0.00008 2.07580 A10 1.52936 0.00000 0.00000 -0.00006 -0.00006 1.52931 A11 1.80205 0.00000 0.00000 0.00007 0.00007 1.80212 A12 2.04228 0.00000 0.00000 0.00002 0.00002 2.04230 A13 1.16585 0.00000 0.00000 -0.00008 -0.00008 1.16577 A14 2.00574 0.00000 0.00000 -0.00008 -0.00008 2.00566 A15 2.15569 0.00000 0.00000 0.00000 0.00000 2.15568 A16 2.18790 0.00000 0.00000 -0.00010 -0.00010 2.18780 A17 1.39388 0.00000 0.00000 0.00020 0.00020 1.39408 A18 2.12156 0.00000 0.00000 0.00008 0.00008 2.12164 A19 1.97753 0.00000 0.00000 -0.00001 -0.00001 1.97753 A20 1.91094 0.00000 0.00000 -0.00011 -0.00011 1.91083 A21 1.91147 0.00000 0.00000 0.00002 0.00002 1.91149 A22 1.89118 0.00000 0.00000 0.00007 0.00007 1.89125 A23 1.92202 0.00000 0.00000 0.00003 0.00003 1.92205 A24 1.84594 0.00000 0.00000 -0.00001 -0.00001 1.84593 A25 2.34012 0.00000 0.00000 0.00028 0.00028 2.34041 A26 2.03909 0.00000 0.00000 -0.00014 -0.00014 2.03895 A27 1.83761 0.00000 0.00000 0.00010 0.00010 1.83770 A28 1.79768 0.00000 0.00000 -0.00011 -0.00011 1.79757 A29 1.54471 0.00000 0.00000 0.00010 0.00010 1.54481 A30 1.89842 0.00000 0.00000 -0.00001 -0.00001 1.89841 A31 2.31200 0.00000 0.00000 -0.00007 -0.00007 2.31193 A32 1.95413 0.00000 0.00000 0.00002 0.00002 1.95415 A33 1.73989 0.00000 0.00000 -0.00009 -0.00009 1.73980 A34 1.80090 0.00000 0.00000 0.00010 0.00010 1.80100 A35 1.11808 0.00000 0.00000 -0.00004 -0.00004 1.11804 A36 1.92865 0.00000 0.00000 0.00000 0.00000 1.92864 A37 2.35498 0.00000 0.00000 0.00001 0.00001 2.35498 A38 1.99051 0.00000 0.00000 -0.00001 -0.00001 1.99050 A39 2.15738 0.00000 0.00000 -0.00001 -0.00001 2.15737 A40 2.12403 0.00000 0.00000 0.00001 0.00001 2.12403 A41 2.00168 0.00000 0.00000 0.00000 0.00000 2.00169 A42 1.99630 0.00000 0.00000 0.00000 0.00000 1.99630 A43 1.93113 0.00000 0.00000 -0.00001 -0.00001 1.93112 A44 1.89562 0.00000 0.00000 0.00000 0.00000 1.89563 A45 1.90870 0.00000 0.00000 0.00000 0.00000 1.90870 A46 1.89241 0.00000 0.00000 0.00001 0.00001 1.89242 A47 1.83199 0.00000 0.00000 0.00000 0.00000 1.83199 A48 1.86835 0.00000 0.00000 0.00000 0.00000 1.86835 A49 1.86448 0.00000 0.00000 0.00000 0.00000 1.86448 A50 1.85981 0.00000 0.00000 0.00000 0.00000 1.85980 A51 1.88911 0.00000 0.00000 0.00001 0.00001 1.88911 A52 1.90033 0.00000 0.00000 -0.00005 -0.00005 1.90028 A53 1.89012 0.00000 0.00000 -0.00001 -0.00001 1.89012 A54 1.88634 0.00000 0.00000 0.00005 0.00005 1.88639 A55 2.03100 0.00000 0.00000 0.00001 0.00001 2.03100 A56 0.95269 0.00000 0.00000 -0.00006 -0.00006 0.95262 A57 1.90343 0.00000 0.00000 0.00023 0.00023 1.90366 A58 1.61999 0.00000 0.00000 -0.00015 -0.00015 1.61984 D1 -1.32503 0.00000 0.00000 0.00015 0.00015 -1.32488 D2 -2.99598 0.00000 0.00000 0.00019 0.00019 -2.99579 D3 0.70218 0.00000 0.00000 0.00023 0.00023 0.70241 D4 0.83504 0.00000 0.00000 0.00007 0.00007 0.83511 D5 -0.83591 0.00000 0.00000 0.00011 0.00011 -0.83581 D6 2.86225 0.00000 0.00000 0.00015 0.00015 2.86240 D7 2.83981 0.00000 0.00000 0.00014 0.00014 2.83995 D8 1.16886 0.00000 0.00000 0.00018 0.00018 1.16904 D9 -1.41616 0.00000 0.00000 0.00022 0.00022 -1.41594 D10 -0.63184 0.00000 0.00000 -0.00008 -0.00008 -0.63192 D11 1.48135 0.00000 0.00000 -0.00006 -0.00006 1.48129 D12 -2.78518 0.00000 0.00000 -0.00012 -0.00012 -2.78530 D13 -2.79447 0.00000 0.00000 -0.00002 -0.00002 -2.79449 D14 -0.68128 0.00000 0.00000 0.00000 0.00000 -0.68128 D15 1.33537 0.00000 0.00000 -0.00006 -0.00006 1.33531 D16 1.47533 0.00000 0.00000 -0.00008 -0.00008 1.47525 D17 -2.69466 0.00000 0.00000 -0.00007 -0.00007 -2.69473 D18 -0.67801 0.00000 0.00000 -0.00013 -0.00013 -0.67814 D19 -1.35380 0.00000 0.00000 0.00033 0.00033 -1.35347 D20 0.85108 0.00000 0.00000 0.00028 0.00028 0.85136 D21 2.90087 0.00000 0.00000 0.00031 0.00031 2.90118 D22 1.03443 0.00000 0.00000 -0.00037 -0.00037 1.03407 D23 -0.95385 0.00000 0.00000 -0.00035 -0.00035 -0.95421 D24 -2.91224 0.00000 0.00000 -0.00039 -0.00039 -2.91263 D25 3.06943 0.00000 0.00000 -0.00035 -0.00035 3.06907 D26 1.08114 0.00000 0.00000 -0.00034 -0.00034 1.08080 D27 -0.87725 0.00000 0.00000 -0.00037 -0.00037 -0.87763 D28 -1.16804 0.00000 0.00000 -0.00034 -0.00034 -1.16838 D29 3.12686 0.00000 0.00000 -0.00032 -0.00032 3.12653 D30 1.16846 0.00000 0.00000 -0.00036 -0.00036 1.16811 D31 -0.40618 0.00000 0.00000 -0.00022 -0.00022 -0.40640 D32 -2.57100 0.00000 0.00000 -0.00021 -0.00021 -2.57121 D33 1.71007 0.00000 0.00000 -0.00021 -0.00021 1.70986 D34 1.65375 0.00000 0.00000 -0.00016 -0.00016 1.65360 D35 -0.51107 0.00000 0.00000 -0.00015 -0.00015 -0.51121 D36 -2.51318 0.00000 0.00000 -0.00015 -0.00015 -2.51333 D37 -2.98629 0.00000 0.00000 -0.00018 -0.00018 -2.98647 D38 1.13207 0.00000 0.00000 -0.00017 -0.00017 1.13190 D39 -0.87004 0.00000 0.00000 -0.00017 -0.00017 -0.87021 D40 1.35339 0.00000 0.00000 0.00012 0.00012 1.35351 D41 -0.77090 0.00000 0.00000 0.00021 0.00021 -0.77070 D42 -2.78226 0.00000 0.00000 0.00016 0.00016 -2.78210 D43 -2.84107 0.00000 0.00000 -0.00001 -0.00001 -2.84108 D44 1.31782 0.00000 0.00000 0.00008 0.00008 1.31790 D45 -0.69354 0.00000 0.00000 0.00003 0.00003 -0.69350 D46 0.32184 0.00000 0.00000 -0.00010 -0.00010 0.32174 D47 -1.80246 0.00000 0.00000 -0.00001 -0.00001 -1.80247 D48 2.46937 0.00000 0.00000 -0.00006 -0.00006 2.46931 D49 -1.31416 0.00000 0.00000 -0.00029 -0.00029 -1.31445 D50 0.67355 0.00000 0.00000 -0.00029 -0.00029 0.67326 D51 2.60349 0.00000 0.00000 -0.00035 -0.00035 2.60313 D52 3.13730 0.00000 0.00000 -0.00017 -0.00017 3.13713 D53 -1.15818 0.00000 0.00000 -0.00017 -0.00017 -1.15835 D54 0.77176 0.00000 0.00000 -0.00023 -0.00023 0.77153 D55 1.01377 0.00000 0.00000 -0.00039 -0.00039 1.01339 D56 3.00149 0.00000 0.00000 -0.00039 -0.00039 3.00109 D57 -1.35176 0.00000 0.00000 -0.00045 -0.00045 -1.35222 D58 -0.03085 0.00000 0.00000 0.00010 0.00010 -0.03075 D59 3.12646 0.00000 0.00000 0.00008 0.00008 3.12655 D60 -0.96016 0.00000 0.00000 0.00002 0.00002 -0.96014 D61 2.19716 0.00000 0.00000 0.00000 0.00000 2.19716 D62 3.13342 0.00000 0.00000 0.00001 0.00001 3.13343 D63 0.00756 0.00000 0.00000 -0.00001 -0.00001 0.00754 D64 0.35380 0.00000 0.00000 0.00001 0.00001 0.35381 D65 2.51849 0.00000 0.00000 -0.00002 -0.00002 2.51846 D66 -1.70423 0.00000 0.00000 0.00005 0.00005 -1.70419 D67 -0.51071 0.00000 0.00000 -0.00020 -0.00020 -0.51091 D68 0.87726 0.00000 0.00000 -0.00061 -0.00061 0.87664 D69 -0.05424 0.00000 0.00000 0.00000 0.00000 -0.05425 D70 -1.99990 0.00000 0.00000 -0.00042 -0.00042 -2.00032 D71 0.06736 0.00000 0.00000 0.00028 0.00028 0.06765 D72 -1.81954 0.00000 0.00000 0.00021 0.00021 -1.81933 D73 1.16414 0.00000 0.00000 0.00012 0.00012 1.16426 D74 1.98421 0.00000 0.00000 0.00021 0.00020 1.98442 D75 0.09731 0.00000 0.00000 0.00013 0.00013 0.09744 D76 3.08099 0.00000 0.00000 0.00005 0.00005 3.08103 D77 -1.71861 0.00000 0.00000 0.00007 0.00007 -1.71854 D78 2.67767 0.00000 0.00000 0.00000 0.00000 2.67767 D79 -0.62184 0.00000 0.00000 -0.00009 -0.00009 -0.62192 D80 1.85335 0.00000 0.00000 -0.00012 -0.00012 1.85323 D81 -0.09028 0.00000 0.00000 -0.00018 -0.00018 -0.09045 D82 -2.79476 0.00000 0.00000 -0.00005 -0.00005 -2.79480 D83 -1.90908 0.00000 0.00000 0.00002 0.00002 -1.90906 D84 -0.06268 0.00000 0.00000 -0.00003 -0.00003 -0.06271 D85 -3.08205 0.00000 0.00000 0.00003 0.00003 -3.08201 D86 0.05787 0.00000 0.00000 0.00007 0.00007 0.05794 D87 2.23463 0.00000 0.00000 0.00005 0.00005 2.23468 D88 -2.06015 0.00000 0.00000 0.00006 0.00006 -2.06009 D89 -3.09844 0.00000 0.00000 0.00009 0.00009 -3.09836 D90 -0.92169 0.00000 0.00000 0.00007 0.00007 -0.92162 D91 1.06672 0.00000 0.00000 0.00008 0.00008 1.06680 D92 0.05140 0.00000 0.00000 0.00015 0.00015 0.05156 D93 2.08093 0.00000 0.00000 0.00015 0.00015 2.08108 D94 -1.97930 0.00000 0.00000 0.00013 0.00013 -1.97917 D95 0.00567 0.00000 0.00000 -0.00008 -0.00008 0.00559 D96 -2.02318 0.00000 0.00000 -0.00008 -0.00008 -2.02326 D97 2.04569 0.00000 0.00000 -0.00011 -0.00011 2.04558 D98 0.63665 0.00000 0.00000 0.00027 0.00027 0.63692 D99 1.56790 0.00000 0.00000 0.00009 0.00009 1.56799 D100 -1.37698 0.00000 0.00000 0.00027 0.00027 -1.37671 D101 -0.44574 0.00000 0.00000 0.00010 0.00010 -0.44564 D102 2.77634 0.00000 0.00000 0.00024 0.00024 2.77658 D103 -2.57561 0.00000 0.00000 0.00007 0.00007 -2.57554 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-7.336178D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4915 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5374 -DE/DX = 0.0 ! ! R3 R(1,5) 1.109 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1137 -DE/DX = 0.0 ! ! R5 R(2,9) 2.1746 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0843 -DE/DX = 0.0 ! ! R7 R(2,14) 1.4951 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4981 -DE/DX = 0.0 ! ! R9 R(3,10) 3.4588 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R11 R(3,13) 1.3363 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1145 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1077 -DE/DX = 0.0 ! ! R14 R(5,24) 2.2873 -DE/DX = 0.0 ! ! R15 R(7,24) 2.8176 -DE/DX = 0.0 ! ! R16 R(9,10) 1.3903 -DE/DX = 0.0 ! ! R17 R(9,18) 1.4099 -DE/DX = 0.0 ! ! R18 R(9,22) 1.0722 -DE/DX = 0.0 ! ! R19 R(10,19) 1.3889 -DE/DX = 0.0 ! ! R20 R(10,21) 1.0652 -DE/DX = 0.0 ! ! R21 R(13,14) 1.501 -DE/DX = 0.0 ! ! R22 R(13,17) 1.0886 -DE/DX = 0.0 ! ! R23 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R24 R(14,16) 1.1164 -DE/DX = 0.0 ! ! R25 R(18,20) 1.4526 -DE/DX = 0.0 ! ! R26 R(19,20) 1.4596 -DE/DX = 0.0 ! ! R27 R(20,23) 1.0975 -DE/DX = 0.0 ! ! R28 R(20,24) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.1608 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.9604 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.89 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.6874 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.0438 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.7387 -DE/DX = 0.0 ! ! A7 A(1,2,9) 106.8187 -DE/DX = 0.0 ! ! A8 A(1,2,12) 116.1148 -DE/DX = 0.0 ! ! A9 A(1,2,14) 118.9391 -DE/DX = 0.0 ! ! A10 A(9,2,12) 87.626 -DE/DX = 0.0 ! ! A11 A(9,2,14) 103.2499 -DE/DX = 0.0 ! ! A12 A(12,2,14) 117.0139 -DE/DX = 0.0 ! ! A13 A(4,3,10) 66.7985 -DE/DX = 0.0 ! ! A14 A(4,3,11) 114.9204 -DE/DX = 0.0 ! ! A15 A(4,3,13) 123.5118 -DE/DX = 0.0 ! ! A16 A(10,3,11) 125.3575 -DE/DX = 0.0 ! ! A17 A(10,3,13) 79.8635 -DE/DX = 0.0 ! ! A18 A(11,3,13) 121.5562 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.3042 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.4888 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.5193 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.3567 -DE/DX = 0.0 ! ! A23 A(3,4,8) 110.1236 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.7647 -DE/DX = 0.0 ! ! A25 A(1,5,24) 134.0793 -DE/DX = 0.0 ! ! A26 A(4,7,24) 116.8315 -DE/DX = 0.0 ! ! A27 A(2,9,10) 105.2871 -DE/DX = 0.0 ! ! A28 A(2,9,18) 102.9994 -DE/DX = 0.0 ! ! A29 A(2,9,22) 88.5054 -DE/DX = 0.0 ! ! A30 A(10,9,18) 108.7713 -DE/DX = 0.0 ! ! A31 A(10,9,22) 132.4679 -DE/DX = 0.0 ! ! A32 A(18,9,22) 111.9637 -DE/DX = 0.0 ! ! A33 A(3,10,9) 99.6885 -DE/DX = 0.0 ! ! A34 A(3,10,19) 103.1838 -DE/DX = 0.0 ! ! A35 A(3,10,21) 64.0613 -DE/DX = 0.0 ! ! A36 A(9,10,19) 110.5034 -DE/DX = 0.0 ! ! A37 A(9,10,21) 134.9302 -DE/DX = 0.0 ! ! A38 A(19,10,21) 114.0476 -DE/DX = 0.0 ! ! A39 A(3,13,14) 123.6086 -DE/DX = 0.0 ! ! A40 A(3,13,17) 121.6978 -DE/DX = 0.0 ! ! A41 A(14,13,17) 114.688 -DE/DX = 0.0 ! ! A42 A(2,14,13) 114.3796 -DE/DX = 0.0 ! ! A43 A(2,14,15) 110.6458 -DE/DX = 0.0 ! ! A44 A(2,14,16) 108.6113 -DE/DX = 0.0 ! ! A45 A(13,14,15) 109.3607 -DE/DX = 0.0 ! ! A46 A(13,14,16) 108.427 -DE/DX = 0.0 ! ! A47 A(15,14,16) 104.9651 -DE/DX = 0.0 ! ! A48 A(9,18,20) 107.0484 -DE/DX = 0.0 ! ! A49 A(10,19,20) 106.8267 -DE/DX = 0.0 ! ! A50 A(18,20,19) 106.5592 -DE/DX = 0.0 ! ! A51 A(18,20,23) 108.2378 -DE/DX = 0.0 ! ! A52 A(18,20,24) 108.8806 -DE/DX = 0.0 ! ! A53 A(19,20,23) 108.2961 -DE/DX = 0.0 ! ! A54 A(19,20,24) 108.0795 -DE/DX = 0.0 ! ! A55 A(23,20,24) 116.3676 -DE/DX = 0.0 ! ! A56 A(5,24,7) 54.5849 -DE/DX = 0.0 ! ! A57 A(5,24,20) 109.0585 -DE/DX = 0.0 ! ! A58 A(7,24,20) 92.8187 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -75.9187 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.657 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 40.2322 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 47.8441 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -47.8943 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) 163.995 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 162.7093 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 66.9709 -DE/DX = 0.0 ! ! D9 D(6,1,2,14) -81.1399 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -36.2018 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 84.8753 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -159.5792 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -160.1113 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -39.0343 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 76.5112 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 84.5303 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -154.3926 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -38.8471 -DE/DX = 0.0 ! ! D19 D(2,1,5,24) -77.567 -DE/DX = 0.0 ! ! D20 D(4,1,5,24) 48.7635 -DE/DX = 0.0 ! ! D21 D(6,1,5,24) 166.2075 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) 59.2687 -DE/DX = 0.0 ! ! D23 D(1,2,9,18) -54.6518 -DE/DX = 0.0 ! ! D24 D(1,2,9,22) -166.8593 -DE/DX = 0.0 ! ! D25 D(12,2,9,10) 175.8651 -DE/DX = 0.0 ! ! D26 D(12,2,9,18) 61.9447 -DE/DX = 0.0 ! ! D27 D(12,2,9,22) -50.2629 -DE/DX = 0.0 ! ! D28 D(14,2,9,10) -66.9239 -DE/DX = 0.0 ! ! D29 D(14,2,9,18) 179.1556 -DE/DX = 0.0 ! ! D30 D(14,2,9,22) 66.9481 -DE/DX = 0.0 ! ! D31 D(1,2,14,13) -23.2723 -DE/DX = 0.0 ! ! D32 D(1,2,14,15) -147.3076 -DE/DX = 0.0 ! ! D33 D(1,2,14,16) 97.9799 -DE/DX = 0.0 ! ! D34 D(9,2,14,13) 94.7532 -DE/DX = 0.0 ! ! D35 D(9,2,14,15) -29.2821 -DE/DX = 0.0 ! ! D36 D(9,2,14,16) -143.9947 -DE/DX = 0.0 ! ! D37 D(12,2,14,13) -171.1018 -DE/DX = 0.0 ! ! D38 D(12,2,14,15) 64.8629 -DE/DX = 0.0 ! ! D39 D(12,2,14,16) -49.8496 -DE/DX = 0.0 ! ! D40 D(10,3,4,1) 77.5435 -DE/DX = 0.0 ! ! D41 D(10,3,4,7) -44.1695 -DE/DX = 0.0 ! ! D42 D(10,3,4,8) -159.4118 -DE/DX = 0.0 ! ! D43 D(11,3,4,1) -162.7814 -DE/DX = 0.0 ! ! D44 D(11,3,4,7) 75.5056 -DE/DX = 0.0 ! ! D45 D(11,3,4,8) -39.7367 -DE/DX = 0.0 ! ! D46 D(13,3,4,1) 18.4399 -DE/DX = 0.0 ! ! D47 D(13,3,4,7) -103.2732 -DE/DX = 0.0 ! ! D48 D(13,3,4,8) 141.4845 -DE/DX = 0.0 ! ! D49 D(4,3,10,9) -75.296 -DE/DX = 0.0 ! ! D50 D(4,3,10,19) 38.5915 -DE/DX = 0.0 ! ! D51 D(4,3,10,21) 149.1688 -DE/DX = 0.0 ! ! D52 D(11,3,10,9) 179.7539 -DE/DX = 0.0 ! ! D53 D(11,3,10,19) -66.3586 -DE/DX = 0.0 ! ! D54 D(11,3,10,21) 44.2187 -DE/DX = 0.0 ! ! D55 D(13,3,10,9) 58.085 -DE/DX = 0.0 ! ! D56 D(13,3,10,19) 171.9725 -DE/DX = 0.0 ! ! D57 D(13,3,10,21) -77.4502 -DE/DX = 0.0 ! ! D58 D(4,3,13,14) -1.7678 -DE/DX = 0.0 ! ! D59 D(4,3,13,17) 179.1332 -DE/DX = 0.0 ! ! D60 D(10,3,13,14) -55.0131 -DE/DX = 0.0 ! ! D61 D(10,3,13,17) 125.8879 -DE/DX = 0.0 ! ! D62 D(11,3,13,14) 179.5319 -DE/DX = 0.0 ! ! D63 D(11,3,13,17) 0.4329 -DE/DX = 0.0 ! ! D64 D(1,4,7,24) 20.2715 -DE/DX = 0.0 ! ! D65 D(3,4,7,24) 144.2986 -DE/DX = 0.0 ! ! D66 D(8,4,7,24) -97.6454 -DE/DX = 0.0 ! ! D67 D(1,5,24,7) -29.2615 -DE/DX = 0.0 ! ! D68 D(1,5,24,20) 50.2632 -DE/DX = 0.0 ! ! D69 D(4,7,24,5) -3.1078 -DE/DX = 0.0 ! ! D70 D(4,7,24,20) -114.5858 -DE/DX = 0.0 ! ! D71 D(2,9,10,3) 3.8596 -DE/DX = 0.0 ! ! D72 D(2,9,10,19) -104.2519 -DE/DX = 0.0 ! ! D73 D(2,9,10,21) 66.7001 -DE/DX = 0.0 ! ! D74 D(18,9,10,3) 113.6869 -DE/DX = 0.0 ! ! D75 D(18,9,10,19) 5.5754 -DE/DX = 0.0 ! ! D76 D(18,9,10,21) 176.5275 -DE/DX = 0.0 ! ! D77 D(22,9,10,3) -98.4692 -DE/DX = 0.0 ! ! D78 D(22,9,10,19) 153.4193 -DE/DX = 0.0 ! ! D79 D(22,9,10,21) -35.6286 -DE/DX = 0.0 ! ! D80 D(2,9,18,20) 106.1891 -DE/DX = 0.0 ! ! D81 D(10,9,18,20) -5.1725 -DE/DX = 0.0 ! ! D82 D(22,9,18,20) -160.1277 -DE/DX = 0.0 ! ! D83 D(3,10,19,20) -109.3824 -DE/DX = 0.0 ! ! D84 D(9,10,19,20) -3.5911 -DE/DX = 0.0 ! ! D85 D(21,10,19,20) -176.5883 -DE/DX = 0.0 ! ! D86 D(3,13,14,2) 3.3159 -DE/DX = 0.0 ! ! D87 D(3,13,14,15) 128.035 -DE/DX = 0.0 ! ! D88 D(3,13,14,16) -118.0378 -DE/DX = 0.0 ! ! D89 D(17,13,14,2) -177.5278 -DE/DX = 0.0 ! ! D90 D(17,13,14,15) -52.8087 -DE/DX = 0.0 ! ! D91 D(17,13,14,16) 61.1185 -DE/DX = 0.0 ! ! D92 D(9,18,20,19) 2.9452 -DE/DX = 0.0 ! ! D93 D(9,18,20,23) 119.2285 -DE/DX = 0.0 ! ! D94 D(9,18,20,24) -113.4055 -DE/DX = 0.0 ! ! D95 D(10,19,20,18) 0.3246 -DE/DX = 0.0 ! ! D96 D(10,19,20,23) -115.9197 -DE/DX = 0.0 ! ! D97 D(10,19,20,24) 117.2096 -DE/DX = 0.0 ! ! D98 D(18,20,24,5) 36.4776 -DE/DX = 0.0 ! ! D99 D(18,20,24,7) 89.8339 -DE/DX = 0.0 ! ! D100 D(19,20,24,5) -78.8951 -DE/DX = 0.0 ! ! D101 D(19,20,24,7) -25.5388 -DE/DX = 0.0 ! ! D102 D(23,20,24,5) 159.0723 -DE/DX = 0.0 ! ! D103 D(23,20,24,7) -147.5714 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|UPM6|ZDO|C9H13O2(2)|KZ1015|13-Dec- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UPM6/ZDO Freq| |Title Card Required||0,2|C,0.7780654983,-0.4967274452,1.4056676778|C, 0.9827261847,-1.1379310133,0.0746814509|C,1.7837602326,1.5991155904,0. 3924438118|C,0.7992154566,1.0402380585,1.3736451442|H,-0.1740938233,-0 .8480393247,1.8527401024|H,1.5825023658,-0.8571200069,2.0863586055|H,- 0.21444968,1.4206249249,1.1091146816|H,1.0108670642,1.428700939,2.3891 50219|C,-0.8860532387,-0.9303652439,-1.01774782|C,-1.1146589987,0.4387 584101,-1.0962128332|H,2.0383947627,2.6472322465,0.5441840841|H,0.8348 852964,-2.2113308621,0.0342324263|C,2.3037244092,0.8919055985,-0.61510 4182|C,1.9931545949,-0.5558455303,-0.8610796771|H,1.6725746162,-0.6896 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