Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17356. 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 22-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and di oxole\Exo_B3LYP_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73482 -0.36741 0. C -0.73413 -1.77375 0.00105 C 0.1957 -2.42427 0.80508 C 0.5859 -1.83867 2.1382 C 0.5858 -0.2977 2.13677 C 0.19405 0.28535 0.80304 H -1.3298 0.17683 -0.7265 H -1.3285 -2.31974 -0.7246 H 0.35559 -3.49812 0.71311 H -0.13333 -2.20976 2.89807 H -0.13241 0.07474 2.89693 H 0.35307 1.35915 0.70916 C 3.65022 -1.06894 1.06224 C 1.91719 -0.36978 -0.29382 C 1.91719 -1.77056 -0.29264 H 3.50707 -1.06822 2.15043 H 1.65659 0.34592 -1.05015 H 1.65744 -2.48718 -1.04846 H 4.69223 -1.06895 0.71549 H 1.57708 -2.22818 2.44608 H 1.57737 0.09252 2.44261 O 2.98606 0.09559 0.50348 O 2.98657 -2.23443 0.50501 Add virtual bond connecting atoms C14 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H16 and H20 Dist= 4.29D+00. Add virtual bond connecting atoms H16 and H21 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3908 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.1438 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1101 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.1086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(5,21) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,14) 2.1451 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0976 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0982 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.4524 calculate D2E/DX2 analytically ! ! R20 R(13,23) 1.4523 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.4008 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0734 calculate D2E/DX2 analytically ! ! R23 R(14,22) 1.4123 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(15,23) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(16,20) 2.2711 calculate D2E/DX2 analytically ! ! R27 R(16,21) 2.2708 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9465 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1463 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1534 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9375 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1516 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1554 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1736 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6844 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 95.6364 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8047 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 97.2679 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 98.0171 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8073 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.9247 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 109.9105 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.5642 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 110.5901 calculate D2E/DX2 analytically ! ! A18 A(10,4,20) 105.7668 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8073 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.5664 calculate D2E/DX2 analytically ! ! A21 A(4,5,21) 110.5899 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.9362 calculate D2E/DX2 analytically ! ! A23 A(6,5,21) 109.9004 calculate D2E/DX2 analytically ! ! A24 A(11,5,21) 105.7634 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1968 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6871 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 95.62 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8031 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 97.2114 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 98.0302 calculate D2E/DX2 analytically ! ! A31 A(16,13,19) 115.9001 calculate D2E/DX2 analytically ! ! A32 A(16,13,22) 108.739 calculate D2E/DX2 analytically ! ! A33 A(16,13,23) 108.7431 calculate D2E/DX2 analytically ! ! A34 A(19,13,22) 108.2055 calculate D2E/DX2 analytically ! ! A35 A(19,13,23) 108.2059 calculate D2E/DX2 analytically ! ! A36 A(22,13,23) 106.6705 calculate D2E/DX2 analytically ! ! A37 A(6,14,15) 107.7563 calculate D2E/DX2 analytically ! ! A38 A(6,14,17) 87.8011 calculate D2E/DX2 analytically ! ! A39 A(6,14,22) 102.6294 calculate D2E/DX2 analytically ! ! A40 A(15,14,17) 131.8633 calculate D2E/DX2 analytically ! ! A41 A(15,14,22) 109.2095 calculate D2E/DX2 analytically ! ! A42 A(17,14,22) 111.2117 calculate D2E/DX2 analytically ! ! A43 A(3,15,14) 107.7803 calculate D2E/DX2 analytically ! ! A44 A(3,15,18) 87.8598 calculate D2E/DX2 analytically ! ! A45 A(3,15,23) 102.6303 calculate D2E/DX2 analytically ! ! A46 A(14,15,18) 131.8354 calculate D2E/DX2 analytically ! ! A47 A(14,15,23) 109.2018 calculate D2E/DX2 analytically ! ! A48 A(18,15,23) 111.1977 calculate D2E/DX2 analytically ! ! A49 A(13,16,20) 103.8615 calculate D2E/DX2 analytically ! ! A50 A(13,16,21) 103.8125 calculate D2E/DX2 analytically ! ! A51 A(20,16,21) 61.4556 calculate D2E/DX2 analytically ! ! A52 A(4,20,16) 122.9703 calculate D2E/DX2 analytically ! ! A53 A(5,21,16) 123.0011 calculate D2E/DX2 analytically ! ! A54 A(13,22,14) 107.4013 calculate D2E/DX2 analytically ! ! A55 A(13,23,15) 107.4028 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0085 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.169 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1621 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0016 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.2784 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.2506 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) 66.4461 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 154.655 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.816 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,14) -103.6205 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.3214 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.2732 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -66.4746 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -154.6219 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7835 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 103.5821 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.6787 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.5073 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,20) -157.6013 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.5437 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.2703 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,20) 45.6211 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 67.1969 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) -171.6171 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,20) -56.7257 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,14) 58.2807 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) -75.2667 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,23) 173.4832 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,14) -63.1684 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) 163.2842 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,23) 52.0341 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,14) -179.5956 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) 46.857 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,23) -64.3931 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0632 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.329 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,21) -123.4706 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.1863 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0794 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,21) 116.2798 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,6) 123.6104 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,11) -116.1238 calculate D2E/DX2 analytically ! ! D43 D(20,4,5,21) 0.0766 calculate D2E/DX2 analytically ! ! D44 D(3,4,20,16) 98.5984 calculate D2E/DX2 analytically ! ! D45 D(5,4,20,16) -26.6049 calculate D2E/DX2 analytically ! ! D46 D(10,4,20,16) -145.1447 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 33.5761 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -169.5838 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,14) -67.2509 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -87.6206 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 69.2195 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,14) 171.5524 calculate D2E/DX2 analytically ! ! D53 D(21,5,6,1) 157.4909 calculate D2E/DX2 analytically ! ! D54 D(21,5,6,12) -45.669 calculate D2E/DX2 analytically ! ! D55 D(21,5,6,14) 56.6639 calculate D2E/DX2 analytically ! ! D56 D(4,5,21,16) 26.493 calculate D2E/DX2 analytically ! ! D57 D(6,5,21,16) -98.703 calculate D2E/DX2 analytically ! ! D58 D(11,5,21,16) 145.0334 calculate D2E/DX2 analytically ! ! D59 D(1,6,14,15) -58.2464 calculate D2E/DX2 analytically ! ! D60 D(1,6,14,17) 75.3013 calculate D2E/DX2 analytically ! ! D61 D(1,6,14,22) -173.4476 calculate D2E/DX2 analytically ! ! D62 D(5,6,14,15) 63.2122 calculate D2E/DX2 analytically ! ! D63 D(5,6,14,17) -163.2402 calculate D2E/DX2 analytically ! ! D64 D(5,6,14,22) -51.9891 calculate D2E/DX2 analytically ! ! D65 D(12,6,14,15) 179.6281 calculate D2E/DX2 analytically ! ! D66 D(12,6,14,17) -46.8242 calculate D2E/DX2 analytically ! ! D67 D(12,6,14,22) 64.4269 calculate D2E/DX2 analytically ! ! D68 D(19,13,16,20) -148.2664 calculate D2E/DX2 analytically ! ! D69 D(19,13,16,21) 148.2313 calculate D2E/DX2 analytically ! ! D70 D(22,13,16,20) 89.6282 calculate D2E/DX2 analytically ! ! D71 D(22,13,16,21) 26.1259 calculate D2E/DX2 analytically ! ! D72 D(23,13,16,20) -26.1571 calculate D2E/DX2 analytically ! ! D73 D(23,13,16,21) -89.6595 calculate D2E/DX2 analytically ! ! D74 D(16,13,22,14) -113.8321 calculate D2E/DX2 analytically ! ! D75 D(19,13,22,14) 119.5031 calculate D2E/DX2 analytically ! ! D76 D(23,13,22,14) 3.2834 calculate D2E/DX2 analytically ! ! D77 D(16,13,23,15) 113.8125 calculate D2E/DX2 analytically ! ! D78 D(19,13,23,15) -119.5197 calculate D2E/DX2 analytically ! ! D79 D(22,13,23,15) -3.3003 calculate D2E/DX2 analytically ! ! D80 D(6,14,15,3) -0.0191 calculate D2E/DX2 analytically ! ! D81 D(6,14,15,18) 103.5398 calculate D2E/DX2 analytically ! ! D82 D(6,14,15,23) -110.8029 calculate D2E/DX2 analytically ! ! D83 D(17,14,15,3) -103.4842 calculate D2E/DX2 analytically ! ! D84 D(17,14,15,18) 0.0747 calculate D2E/DX2 analytically ! ! D85 D(17,14,15,23) 145.732 calculate D2E/DX2 analytically ! ! D86 D(22,14,15,3) 110.7554 calculate D2E/DX2 analytically ! ! D87 D(22,14,15,18) -145.6857 calculate D2E/DX2 analytically ! ! D88 D(22,14,15,23) -0.0284 calculate D2E/DX2 analytically ! ! D89 D(6,14,22,13) 112.0855 calculate D2E/DX2 analytically ! ! D90 D(15,14,22,13) -2.0582 calculate D2E/DX2 analytically ! ! D91 D(17,14,22,13) -155.3477 calculate D2E/DX2 analytically ! ! D92 D(3,15,23,13) -112.065 calculate D2E/DX2 analytically ! ! D93 D(14,15,23,13) 2.1034 calculate D2E/DX2 analytically ! ! D94 D(18,15,23,13) 155.3067 calculate D2E/DX2 analytically ! ! D95 D(13,16,20,4) -69.2273 calculate D2E/DX2 analytically ! ! D96 D(21,16,20,4) 29.1509 calculate D2E/DX2 analytically ! ! D97 D(13,16,21,5) 69.3563 calculate D2E/DX2 analytically ! ! D98 D(20,16,21,5) -29.1033 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 -0.734824 -0.367412 0.000000 2 6 0 -0.734129 -1.773748 0.001052 3 6 0 0.195696 -2.424272 0.805084 4 6 0 0.585904 -1.838670 2.138204 5 6 0 0.585800 -0.297702 2.136771 6 6 0 0.194053 0.285350 0.803036 7 1 0 -1.329799 0.176827 -0.726504 8 1 0 -1.328499 -2.319737 -0.724598 9 1 0 0.355591 -3.498123 0.713114 10 1 0 -0.133329 -2.209755 2.898074 11 1 0 -0.132411 0.074736 2.896926 12 1 0 0.353070 1.359155 0.709159 13 6 0 3.650225 -1.068943 1.062237 14 6 0 1.917195 -0.369778 -0.293821 15 6 0 1.917190 -1.770559 -0.292635 16 1 0 3.507070 -1.068220 2.150426 17 1 0 1.656588 0.345920 -1.050155 18 1 0 1.657438 -2.487180 -1.048461 19 1 0 4.692235 -1.068948 0.715491 20 1 0 1.577083 -2.228181 2.446081 21 1 0 1.577367 0.092522 2.442607 22 8 0 2.986064 0.095589 0.503477 23 8 0 2.986566 -2.234432 0.505007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406337 0.000000 3 C 2.396811 1.390764 0.000000 4 C 2.912188 2.512791 1.507448 0.000000 5 C 2.512906 2.912425 2.539266 1.540969 0.000000 6 C 1.390603 2.396786 2.709623 2.539229 1.507403 7 H 1.085357 2.165388 3.382102 3.992330 3.477505 8 H 2.165425 1.085333 2.161949 3.477355 3.992568 9 H 3.391001 2.160553 1.089578 2.199479 3.510340 10 H 3.486382 2.990619 2.129526 1.110136 2.180063 11 H 2.991751 3.487842 3.275439 2.180082 1.110123 12 H 2.160429 3.390944 3.787913 3.510337 2.199412 13 C 4.566087 4.565679 3.719787 3.337701 3.337684 14 C 2.668247 3.014565 2.896912 3.137630 2.772289 15 C 3.014570 2.667537 2.143798 2.772353 3.137502 16 H 4.807195 4.806802 3.822829 3.021085 3.021209 17 H 2.707493 3.363563 3.640066 4.010540 3.423059 18 H 3.363867 2.707408 2.361414 3.423972 4.010976 19 H 5.518791 5.518387 4.697211 4.413450 4.413351 20 H 3.845866 3.395052 2.153962 1.108577 2.192046 21 H 3.394716 3.845409 3.305261 2.192068 1.108610 22 O 3.783235 4.193648 3.771846 3.489192 2.929777 23 O 4.193988 3.782826 2.813368 2.930382 3.489592 6 7 8 9 10 6 C 0.000000 7 H 2.161804 0.000000 8 H 3.382057 2.496565 0.000000 9 H 3.787987 4.291654 2.508340 0.000000 10 H 3.274433 4.501653 3.816318 2.583212 0.000000 11 H 2.129627 3.817513 4.503284 4.215745 2.284491 12 H 1.089567 2.508202 4.291571 4.857280 4.214861 13 C 3.721078 5.436191 5.435527 4.108213 4.357411 14 C 2.145112 3.320988 3.810832 3.638553 4.216439 15 C 2.897664 3.810970 3.320043 2.536651 3.818134 16 H 3.824094 5.763868 5.763227 4.231089 3.887748 17 H 2.361566 3.008629 4.015278 4.424746 5.032275 18 H 3.640942 4.015492 3.008113 2.412459 4.342689 19 H 4.698450 6.316344 6.315660 4.970652 5.417673 20 H 3.306086 4.929434 4.301627 2.471431 1.769222 21 H 2.153818 4.301393 4.928919 4.168527 2.904206 22 O 2.814440 4.488444 5.094843 4.458486 4.558434 23 O 3.773096 5.095272 4.487649 2.926133 3.932064 11 12 13 14 15 11 H 0.000000 12 H 2.582973 0.000000 13 C 4.356882 4.109934 0.000000 14 C 3.818291 2.538044 2.308921 0.000000 15 C 4.216548 3.639392 2.308972 1.400782 0.000000 16 H 3.887085 4.232861 1.097565 2.998311 2.998257 17 H 4.342062 2.412673 3.230886 1.073397 2.263014 18 H 5.033195 4.425483 3.230734 2.262818 1.073448 19 H 5.416999 4.972331 1.098188 3.034534 3.034708 20 H 2.903284 4.169423 2.748959 3.328123 2.797437 21 H 1.769198 2.471458 2.747938 2.795933 3.326875 22 O 3.931147 2.927723 1.452397 1.412350 2.293206 23 O 4.558679 4.459916 1.452347 2.293167 1.412436 16 17 18 19 20 16 H 0.000000 17 H 3.958256 0.000000 18 H 3.958215 2.833101 0.000000 19 H 1.861090 3.786094 3.785882 0.000000 20 H 2.271073 4.342348 3.505048 3.747390 0.000000 21 H 2.270781 3.502838 4.341524 3.746244 2.320706 22 O 2.082868 2.060084 3.293092 2.076563 3.340486 23 O 2.082877 3.293264 2.060030 2.076527 2.398843 21 22 23 21 H 0.000000 22 O 2.396802 0.000000 23 O 3.339888 2.330022 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.023801 -0.702053 -0.703044 2 6 0 2.023106 0.704283 -0.701992 3 6 0 1.093281 1.354807 0.102040 4 6 0 0.703073 0.769205 1.435160 5 6 0 0.703177 -0.771763 1.433727 6 6 0 1.094924 -1.354815 0.099992 7 1 0 2.618776 -1.246292 -1.429548 8 1 0 2.617476 1.250272 -1.427642 9 1 0 0.933386 2.428658 0.010070 10 1 0 1.422306 1.140290 2.195030 11 1 0 1.421388 -1.144201 2.193882 12 1 0 0.935907 -2.428620 0.006115 13 6 0 -2.361248 -0.000522 0.359193 14 6 0 -0.628218 -0.699687 -0.996865 15 6 0 -0.628213 0.701094 -0.995679 16 1 0 -2.218093 -0.001245 1.447382 17 1 0 -0.367611 -1.415385 -1.753199 18 1 0 -0.368461 1.417715 -1.751505 19 1 0 -3.403258 -0.000517 0.012447 20 1 0 -0.288106 1.158716 1.743037 21 1 0 -0.288390 -1.161987 1.739563 22 8 0 -1.697087 -1.165054 -0.199567 23 8 0 -1.697589 1.164967 -0.198037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000310 1.0978233 1.0232130 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.824429322610 -1.326688190148 -1.328560435005 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.824429322610 -1.326688190148 -1.328560435005 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.824429322610 -1.326688190148 -1.328560435005 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.824429322610 -1.326688190148 -1.328560435005 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.823116132007 1.330901700753 -1.326572443113 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.823116132007 1.330901700753 -1.326572443113 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.823116132007 1.330901700753 -1.326572443113 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.823116132007 1.330901700753 -1.326572443113 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.066001608698 2.560214015399 0.192827838963 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.066001608698 2.560214015399 0.192827838963 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.066001608698 2.560214015399 0.192827838963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.066001608698 2.560214015399 0.192827838963 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.328615283440 1.453586659437 2.712059541236 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.328615283440 1.453586659437 2.712059541236 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.328615283440 1.453586659437 2.712059541236 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.328615283440 1.453586659437 2.712059541236 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.328811629714 -1.458420840116 2.709351563687 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.328811629714 -1.458420840116 2.709351563687 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.328811629714 -1.458420840116 2.709351563687 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.328811629714 -1.458420840116 2.709351563687 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.069106103003 -2.560229488440 0.188957679843 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.069106103003 -2.560229488440 0.188957679843 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.069106103003 -2.560229488440 0.188957679843 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.069106103003 -2.560229488440 0.188957679843 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.948769063099 -2.355150922507 -2.701454029451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.948769063099 -2.355150922507 -2.701454029451 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.946312719245 2.362671310870 -2.697852211442 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.946312719245 2.362671310870 -2.697852211442 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.763843977771 4.589498332146 0.019029726522 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.763843977771 4.589498332146 0.019029726522 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.687768723783 2.154835594998 4.148005737831 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.687768723783 2.154835594998 4.148005737831 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.686033680568 -2.162226747934 4.145836332231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.686033680568 -2.162226747934 4.145836332231 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.768607393445 -4.589426839447 0.011555859666 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.768607393445 -4.589426839447 0.011555859666 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -4.462112282341 -0.000986199280 0.678776583213 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -4.462112282341 -0.000986199280 0.678776583213 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -4.462112282341 -0.000986199280 0.678776583213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -4.462112282341 -0.000986199280 0.678776583213 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.187160286315 -1.322216779311 -1.883801657096 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.187160286315 -1.322216779311 -1.883801657096 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.187160286315 -1.322216779311 -1.883801657096 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.187160286315 -1.322216779311 -1.883801657096 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -1.187150669292 1.324875682838 -1.881560441902 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -1.187150669292 1.324875682838 -1.881560441902 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -1.187150669292 1.324875682838 -1.881560441902 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -1.187150669292 1.324875682838 -1.881560441902 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -4.191588537875 -0.002352488483 2.735155774032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -4.191588537875 -0.002352488483 2.735155774032 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -0.694684514038 -2.674690024494 -3.313065782085 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -0.694684514038 -2.674690024494 -3.313065782085 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.696290440676 2.679093082687 -3.309864586016 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.696290440676 2.679093082687 -3.309864586016 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -6.431225810069 -0.000976625387 0.023521605540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -6.431225810069 -0.000976625387 0.023521605540 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.544441528403 2.189655894336 3.293862753850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.544441528403 2.189655894336 3.293862753850 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -0.544978489603 -2.195837211396 3.287297845264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -0.544978489603 -2.195837211396 3.287297845264 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.207030024189 -2.201632832102 -0.377126790798 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.207030024189 -2.201632832102 -0.377126790798 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.207030024189 -2.201632832102 -0.377126790798 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.207030024189 -2.201632832102 -0.377126790798 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.207978386610 2.201468741830 -0.374235509815 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.207978386610 2.201468741830 -0.374235509815 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.207978386610 2.201468741830 -0.374235509815 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.207978386610 2.201468741830 -0.374235509815 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4948615784 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481858219 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 7.15D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.16D-10 2.39D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.32D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.70D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 392 with 72 vectors. 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: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17045 -19.17040 -10.29325 -10.24123 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16629 -1.08807 -0.99937 -0.83508 -0.76057 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38840 -0.38588 -0.37217 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27943 -0.20259 Alpha occ. eigenvalues -- -0.18389 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08054 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16839 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22879 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32791 0.35851 0.43746 Alpha virt. eigenvalues -- 0.47154 0.47589 0.49325 0.51331 0.52268 Alpha virt. eigenvalues -- 0.54237 0.54442 0.55283 0.56183 0.57466 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63678 0.64623 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74508 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81616 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85168 0.85699 0.88175 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89389 0.89602 0.91402 0.92472 Alpha virt. eigenvalues -- 0.94193 0.95261 1.00792 1.01480 1.02673 Alpha virt. eigenvalues -- 1.03802 1.09771 1.09869 1.12961 1.18739 Alpha virt. eigenvalues -- 1.18869 1.22329 1.23679 1.28179 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37969 1.42826 1.44450 1.45097 Alpha virt. eigenvalues -- 1.48258 1.50282 1.51874 1.53107 1.62214 Alpha virt. eigenvalues -- 1.64714 1.66556 1.71391 1.73665 1.77197 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85593 1.86276 1.89942 Alpha virt. eigenvalues -- 1.91561 1.93144 1.96921 1.98780 1.99395 Alpha virt. eigenvalues -- 2.00542 2.02757 2.03240 2.05747 2.10418 Alpha virt. eigenvalues -- 2.12865 2.15877 2.16380 2.21808 2.24014 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30434 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38541 2.40981 2.41149 2.44515 2.45769 Alpha virt. eigenvalues -- 2.48409 2.52543 2.54765 2.59561 2.62919 Alpha virt. eigenvalues -- 2.67332 2.69129 2.69856 2.70415 2.73700 Alpha virt. eigenvalues -- 2.75655 2.83405 2.84921 2.85995 2.94537 Alpha virt. eigenvalues -- 3.11854 3.14235 4.01455 4.14537 4.14963 Alpha virt. eigenvalues -- 4.25175 4.27633 4.37386 4.41238 4.46801 Alpha virt. eigenvalues -- 4.51208 4.67791 4.94101 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17045 -19.17040 -10.29325 -10.24123 -10.24071 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 2 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 3 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 6 3S -0.00137 0.00040 0.00029 0.00049 -0.00133 7 3PX 0.00056 -0.00021 -0.00030 -0.00006 0.00070 8 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00045 9 3PZ -0.00033 0.00017 0.00022 -0.00006 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 13 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 14 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 17 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 18 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 19 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 20 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 21 3S 0.00050 -0.00134 0.00029 0.00044 0.00134 22 3PX -0.00026 0.00054 -0.00030 -0.00003 -0.00070 23 3PY -0.00024 0.00004 -0.00026 0.00013 -0.00044 24 3PZ 0.00020 -0.00032 0.00022 -0.00009 0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 26 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 27 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 28 4XY 0.00000 0.00001 0.00001 -0.00002 0.00000 29 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 32 2S 0.00004 -0.00015 0.00018 -0.00048 0.00108 33 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 35 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 36 3S -0.00056 0.00129 -0.00118 0.00198 -0.00511 37 3PX 0.00009 0.00024 0.00025 -0.00105 0.00109 38 3PY 0.00027 -0.00059 0.00082 -0.00048 0.00183 39 3PZ -0.00015 -0.00032 -0.00040 -0.00010 0.00005 40 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00020 0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 43 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 44 4XZ 0.00001 -0.00002 0.00004 0.00010 -0.00014 45 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 46 4 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 47 2S -0.00008 0.00002 -0.00010 -0.00016 0.00035 48 2PX 0.00003 -0.00004 0.00009 0.00014 -0.00014 49 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 50 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 51 3S 0.00073 -0.00019 0.00078 -0.00016 -0.00024 52 3PX -0.00012 -0.00004 -0.00010 -0.00065 0.00158 53 3PY -0.00019 0.00034 -0.00001 -0.00022 0.00097 54 3PZ -0.00035 0.00049 -0.00057 -0.00027 0.00039 55 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 56 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 57 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 58 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 59 4XZ -0.00001 0.00003 -0.00003 0.00001 0.00000 60 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 61 5 C 1S 0.00001 -0.00002 -0.00004 -0.00010 -0.00015 62 2S 0.00002 -0.00008 -0.00010 -0.00015 -0.00035 63 2PX -0.00004 0.00003 0.00009 0.00013 0.00014 64 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 65 2PZ -0.00006 0.00001 0.00002 0.00020 0.00030 66 3S -0.00024 0.00071 0.00077 -0.00016 0.00023 67 3PX -0.00004 -0.00012 -0.00010 -0.00059 -0.00160 68 3PY -0.00035 0.00016 0.00001 0.00018 0.00098 69 3PZ 0.00051 -0.00031 -0.00057 -0.00026 -0.00040 70 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 71 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 72 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 73 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 74 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 75 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 76 6 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 77 2S -0.00015 0.00003 0.00018 -0.00044 -0.00109 78 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 79 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 80 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 81 3S 0.00133 -0.00045 -0.00117 0.00177 0.00517 82 3PX 0.00024 0.00010 0.00025 -0.00100 -0.00112 83 3PY 0.00061 -0.00022 -0.00082 0.00041 0.00184 84 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 85 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 86 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00029 87 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 88 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 89 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 90 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 91 7 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 92 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 93 8 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 94 2S 0.00009 -0.00009 0.00014 -0.00021 0.00036 95 9 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 96 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 97 10 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 98 2S 0.00010 -0.00016 0.00018 0.00053 -0.00086 99 11 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 100 2S -0.00017 0.00009 0.00017 0.00050 0.00088 101 12 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 102 2S 0.00012 -0.00004 -0.00027 -0.00007 0.00002 103 13 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 104 2S 0.00018 0.00019 0.04855 -0.00060 -0.00001 105 2PX 0.00012 0.00012 0.00076 0.00005 0.00000 106 2PY -0.00029 0.00026 0.00000 0.00000 0.00013 107 2PZ -0.00012 -0.00013 -0.00052 -0.00005 0.00000 108 3S -0.00189 -0.00204 -0.01409 0.00255 0.00005 109 3PX -0.00034 -0.00037 -0.00091 0.00117 0.00002 110 3PY 0.00077 -0.00071 0.00000 0.00000 0.00010 111 3PZ 0.00032 0.00034 0.00027 -0.00089 -0.00002 112 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 113 4YY 0.00030 0.00032 -0.00878 -0.00001 0.00000 114 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 115 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 116 4XZ -0.00008 -0.00008 0.00003 -0.00022 0.00000 117 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 118 14 C 1S 0.00001 0.00000 -0.00014 0.68888 0.71541 119 2S 0.00025 0.00009 -0.00042 0.03403 0.03656 120 2PX -0.00025 0.00003 -0.00001 -0.00032 -0.00028 121 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 122 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00073 123 3S -0.00216 0.00007 0.00097 -0.00753 -0.02215 124 3PX 0.00099 -0.00034 -0.00065 -0.00012 0.00052 125 3PY 0.00071 0.00004 0.00051 0.00077 -0.00571 126 3PZ -0.00084 0.00033 0.00076 -0.00104 -0.00437 127 4XX 0.00014 -0.00002 0.00006 -0.00624 -0.00618 128 4YY 0.00010 -0.00009 -0.00004 -0.00627 -0.00583 129 4ZZ 0.00007 -0.00002 -0.00005 -0.00620 -0.00608 130 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 131 4XZ -0.00009 0.00002 -0.00016 -0.00016 -0.00012 132 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00003 133 15 C 1S 0.00000 0.00001 -0.00014 0.71504 -0.68926 134 2S 0.00007 0.00026 -0.00042 0.03537 -0.03527 135 2PX 0.00005 -0.00025 -0.00001 -0.00033 0.00026 136 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 137 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 138 3S 0.00024 -0.00215 0.00097 -0.00836 0.02187 139 3PX -0.00042 0.00097 -0.00065 -0.00010 -0.00052 140 3PY 0.00002 -0.00071 -0.00051 -0.00055 -0.00573 141 3PZ 0.00039 -0.00082 0.00075 -0.00121 0.00431 142 4XX -0.00004 0.00014 0.00006 -0.00647 0.00595 143 4YY -0.00010 0.00009 -0.00004 -0.00649 0.00560 144 4ZZ -0.00003 0.00007 -0.00005 -0.00642 0.00584 145 4XY -0.00002 -0.00009 0.00004 -0.00008 -0.00006 146 4XZ 0.00002 -0.00009 -0.00016 -0.00016 0.00012 147 4YZ 0.00002 0.00008 0.00000 -0.00012 0.00002 148 16 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 149 2S 0.00015 0.00016 0.00274 0.00000 0.00000 150 17 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 151 2S 0.00007 0.00009 0.00033 0.00145 0.00020 152 18 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00015 153 2S 0.00009 0.00008 0.00033 0.00146 -0.00015 154 19 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 155 2S 0.00008 0.00008 0.00246 0.00002 0.00000 156 20 H 1S -0.00006 0.00010 -0.00008 -0.00004 0.00016 157 2S 0.00000 -0.00047 0.00006 -0.00041 0.00042 158 21 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 159 2S -0.00047 -0.00003 0.00006 -0.00039 -0.00043 160 22 O 1S 0.99196 0.03877 -0.00008 -0.00005 -0.00016 161 2S 0.02569 0.00107 -0.00007 -0.00001 -0.00050 162 2PX 0.00020 0.00001 0.00008 -0.00008 -0.00004 163 2PY 0.00086 0.00002 0.00000 0.00003 -0.00003 164 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 165 3S 0.01306 0.00033 0.00167 0.00061 0.00467 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4ZZ 0.01379 115 4XY 0.01803 116 4XZ 0.00776 117 4YZ 0.01628 118 14 C 1S 1.99238 119 2S 0.70397 120 2PX 0.58747 121 2PY 0.75194 122 2PZ 0.65513 123 3S 0.50402 124 3PX 0.23757 125 3PY 0.17136 126 3PZ 0.27956 127 4XX -0.00694 128 4YY 0.00814 129 4ZZ -0.00342 130 4XY 0.01083 131 4XZ 0.01093 132 4YZ 0.01430 133 15 C 1S 1.99238 134 2S 0.70394 135 2PX 0.58742 136 2PY 0.75209 137 2PZ 0.65500 138 3S 0.50411 139 3PX 0.23743 140 3PY 0.17148 141 3PZ 0.27954 142 4XX -0.00692 143 4YY 0.00817 144 4ZZ -0.00344 145 4XY 0.01081 146 4XZ 0.01094 147 4YZ 0.01430 148 16 H 1S 0.53904 149 2S 0.31147 150 17 H 1S 0.53222 151 2S 0.29825 152 18 H 1S 0.53224 153 2S 0.29827 154 19 H 1S 0.53862 155 2S 0.30639 156 20 H 1S 0.52757 157 2S 0.32791 158 21 H 1S 0.52755 159 2S 0.32787 160 22 O 1S 1.99238 161 2S 0.89918 162 2PX 0.93243 163 2PY 0.94942 164 2PZ 1.01535 165 3S 1.02323 166 3PX 0.52035 167 3PY 0.56564 168 3PZ 0.58445 169 4XX 0.00085 170 4YY -0.00163 171 4ZZ -0.00653 172 4XY 0.00754 173 4XZ 0.00382 174 4YZ 0.00629 175 23 O 1S 1.99238 176 2S 0.89917 177 2PX 0.93240 178 2PY 0.94925 179 2PZ 1.01556 180 3S 1.02324 181 3PX 0.52034 182 3PY 0.56552 183 3PZ 0.58465 184 4XX 0.00086 185 4YY -0.00161 186 4ZZ -0.00654 187 4XY 0.00753 188 4XZ 0.00382 189 4YZ 0.00628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926411 0.551164 -0.044478 -0.030715 -0.021571 0.511499 2 C 0.551164 4.927036 0.511216 -0.021550 -0.030726 -0.044509 3 C -0.044478 0.511216 5.029836 0.375268 -0.035354 -0.023857 4 C -0.030715 -0.021550 0.375268 5.061474 0.339170 -0.035386 5 C -0.021571 -0.030726 -0.035354 0.339170 5.061551 0.375327 6 C 0.511499 -0.044509 -0.023857 -0.035386 0.375327 5.029660 7 H 0.368702 -0.050685 0.006255 -0.000188 0.005457 -0.053713 8 H -0.050660 0.368707 -0.053709 0.005454 -0.000187 0.006253 9 H 0.007152 -0.041423 0.363138 -0.049991 0.005444 0.000207 10 H 0.002119 -0.006125 -0.038350 0.372523 -0.032918 0.002043 11 H -0.006104 0.002109 0.002055 -0.032928 0.372528 -0.038345 12 H -0.041435 0.007152 0.000206 0.005445 -0.050007 0.363144 13 C -0.000148 -0.000148 0.000313 -0.000417 -0.000424 0.000316 14 C -0.034355 -0.033031 -0.011958 -0.018655 -0.009622 0.159036 15 C -0.032969 -0.034545 0.159244 -0.009683 -0.018621 -0.011949 16 H -0.000070 -0.000070 0.000911 0.000548 0.000560 0.000908 17 H -0.006343 0.002525 0.001796 0.000293 0.001362 -0.031291 18 H 0.002515 -0.006349 -0.031368 0.001373 0.000291 0.001797 19 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 20 H 0.000941 0.003922 -0.033996 0.352044 -0.030486 0.001758 21 H 0.003916 0.000944 0.001748 -0.030477 0.351998 -0.034017 22 O 0.001069 0.000994 -0.000634 0.001092 -0.007197 -0.021054 23 O 0.000992 0.001076 -0.021101 -0.007135 0.001082 -0.000628 7 8 9 10 11 12 1 C 0.368702 -0.050660 0.007152 0.002119 -0.006104 -0.041435 2 C -0.050685 0.368707 -0.041423 -0.006125 0.002109 0.007152 3 C 0.006255 -0.053709 0.363138 -0.038350 0.002055 0.000206 4 C -0.000188 0.005454 -0.049991 0.372523 -0.032928 0.005445 5 C 0.005457 -0.000187 0.005444 -0.032918 0.372528 -0.050007 6 C -0.053713 0.006253 0.000207 0.002043 -0.038345 0.363144 7 H 0.622250 -0.007450 -0.000136 0.000006 -0.000043 -0.007467 8 H -0.007450 0.622217 -0.007463 -0.000043 0.000006 -0.000136 9 H -0.000136 -0.007463 0.610269 -0.000808 -0.000125 -0.000004 10 H 0.000006 -0.000043 -0.000808 0.604306 -0.013179 -0.000125 11 H -0.000043 0.000006 -0.000125 -0.013179 0.604336 -0.000812 12 H -0.007467 -0.000136 -0.000004 -0.000125 -0.000812 0.610290 13 C 0.000000 0.000000 -0.000094 -0.000022 -0.000022 -0.000093 14 C 0.001183 -0.000002 0.001874 0.000377 0.002673 -0.014262 15 C -0.000001 0.001182 -0.014303 0.002675 0.000377 0.001866 16 H 0.000000 0.000000 0.000011 0.000047 0.000046 0.000011 17 H 0.000551 0.000003 -0.000049 0.000006 -0.000098 -0.001366 18 H 0.000003 0.000555 -0.001377 -0.000098 0.000006 -0.000048 19 H 0.000000 0.000000 0.000001 -0.000002 -0.000002 0.000001 20 H 0.000016 -0.000192 -0.000707 -0.040766 0.004660 -0.000175 21 H -0.000192 0.000016 -0.000175 0.004665 -0.040781 -0.000699 22 O -0.000032 0.000002 -0.000023 -0.000035 0.000097 0.001398 23 O 0.000002 -0.000032 0.001403 0.000097 -0.000035 -0.000023 13 14 15 16 17 18 1 C -0.000148 -0.034355 -0.032969 -0.000070 -0.006343 0.002515 2 C -0.000148 -0.033031 -0.034545 -0.000070 0.002525 -0.006349 3 C 0.000313 -0.011958 0.159244 0.000911 0.001796 -0.031368 4 C -0.000417 -0.018655 -0.009683 0.000548 0.000293 0.001373 5 C -0.000424 -0.009622 -0.018621 0.000560 0.001362 0.000291 6 C 0.000316 0.159036 -0.011949 0.000908 -0.031291 0.001797 7 H 0.000000 0.001183 -0.000001 0.000000 0.000551 0.000003 8 H 0.000000 -0.000002 0.001182 0.000000 0.000003 0.000555 9 H -0.000094 0.001874 -0.014303 0.000011 -0.000049 -0.001377 10 H -0.000022 0.000377 0.002675 0.000047 0.000006 -0.000098 11 H -0.000022 0.002673 0.000377 0.000046 -0.000098 0.000006 12 H -0.000093 -0.014262 0.001866 0.000011 -0.001366 -0.000048 13 C 4.680548 -0.052117 -0.052130 0.357216 0.005573 0.005571 14 C -0.052117 4.956445 0.452972 0.005203 0.382453 -0.039912 15 C -0.052130 0.452972 4.956480 0.005193 -0.039915 0.382451 16 H 0.357216 0.005203 0.005193 0.641539 -0.000368 -0.000368 17 H 0.005573 0.382453 -0.039915 -0.000368 0.551193 -0.001044 18 H 0.005571 -0.039912 0.382451 -0.000368 -0.001044 0.551329 19 H 0.364836 0.003051 0.003057 -0.062047 0.000110 0.000111 20 H -0.000776 0.001399 -0.012414 -0.001628 -0.000069 0.000685 21 H -0.000783 -0.012486 0.001401 -0.001638 0.000688 -0.000069 22 O 0.246410 0.209201 -0.032251 -0.047744 -0.037952 0.002416 23 O 0.246468 -0.032238 0.209136 -0.047744 0.002415 -0.037962 19 20 21 22 23 1 C 0.000013 0.000941 0.003916 0.001069 0.000992 2 C 0.000013 0.003922 0.000944 0.000994 0.001076 3 C -0.000132 -0.033996 0.001748 -0.000634 -0.021101 4 C 0.000098 0.352044 -0.030477 0.001092 -0.007135 5 C 0.000098 -0.030486 0.351998 -0.007197 0.001082 6 C -0.000132 0.001758 -0.034017 -0.021054 -0.000628 7 H 0.000000 0.000016 -0.000192 -0.000032 0.000002 8 H 0.000000 -0.000192 0.000016 0.000002 -0.000032 9 H 0.000001 -0.000707 -0.000175 -0.000023 0.001403 10 H -0.000002 -0.040766 0.004665 -0.000035 0.000097 11 H -0.000002 0.004660 -0.040781 0.000097 -0.000035 12 H 0.000001 -0.000175 -0.000699 0.001398 -0.000023 13 C 0.364836 -0.000776 -0.000783 0.246410 0.246468 14 C 0.003051 0.001399 -0.012486 0.209201 -0.032238 15 C 0.003057 -0.012414 0.001401 -0.032251 0.209136 16 H -0.062047 -0.001628 -0.001638 -0.047744 -0.047744 17 H 0.000110 -0.000069 0.000688 -0.037952 0.002415 18 H 0.000111 0.000685 -0.000069 0.002416 -0.037962 19 H 0.610345 0.000315 0.000317 -0.037511 -0.037524 20 H 0.000315 0.608707 -0.014025 -0.000047 0.016315 21 H 0.000317 -0.014025 0.608719 0.016390 -0.000046 22 O -0.037511 -0.000047 0.016390 8.238430 -0.040242 23 O -0.037524 0.016315 -0.000046 -0.040242 8.238580 Mulliken charges: 1 1 C -0.107643 2 C -0.107697 3 C -0.157047 4 C -0.277657 5 C -0.277755 6 C -0.157065 7 H 0.115483 8 H 0.115480 9 H 0.127178 10 H 0.143606 11 H 0.143580 12 H 0.127140 13 C 0.199922 14 C 0.082772 15 C 0.082748 16 H 0.149484 17 H 0.169525 18 H 0.169492 19 H 0.154987 20 H 0.144518 21 H 0.144586 22 O -0.492778 23 O -0.492857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007840 2 C 0.007782 3 C -0.029869 4 C 0.010467 5 C 0.010411 6 C -0.029926 13 C 0.504393 14 C 0.252297 15 C 0.252240 22 O -0.492778 23 O -0.492857 APT charges: 1 1 C -0.484236 2 C -0.484410 3 C -0.592935 4 C -0.861293 5 C -0.861164 6 C -0.592934 7 H 0.584594 8 H 0.584553 9 H 0.460165 10 H 0.546122 11 H 0.546178 12 H 0.460234 13 C -0.539829 14 C -0.365190 15 C -0.365245 16 H 0.319882 17 H 0.517955 18 H 0.518035 19 H 0.630644 20 H 0.335057 21 H 0.334820 22 O -0.345431 23 O -0.345572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100358 2 C 0.100142 3 C -0.132769 4 C 0.019886 5 C 0.019834 6 C -0.132700 13 C 0.410696 14 C 0.152766 15 C 0.152790 22 O -0.345431 23 O -0.345572 Electronic spatial extent (au): = 1390.8271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3099 Y= -0.0002 Z= -0.2096 Tot= 0.3741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8590 YY= -66.1587 ZZ= -61.7279 XY= 0.0018 XZ= -2.6015 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2771 YY= -1.5768 ZZ= 2.8540 XY= 0.0018 XZ= -2.6015 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8760 YYY= 0.0111 ZZZ= -2.9517 XYY= 5.2685 XXY= -0.0128 XXZ= 1.4973 XZZ= -3.9425 YZZ= -0.0046 YYZ= -5.0909 XYZ= 0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5679 YYYY= -454.7123 ZZZZ= -407.1572 XXXY= 0.0256 XXXZ= -19.5329 YYYX= -0.0050 YYYZ= -0.0040 ZZZX= 0.3751 ZZZY= 0.0180 XXYY= -253.5445 XXZZ= -216.4302 YYZZ= -137.9505 XXYZ= -0.0154 YYXZ= -3.5040 ZZXY= -0.0076 N-N= 6.604948615784D+02 E-N=-2.486043743828D+03 KE= 4.958095799492D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170450 29.026891 2 O -19.170404 29.026908 3 O -10.293249 15.889667 4 O -10.241234 15.882510 5 O -10.240706 15.893942 6 O -10.188210 15.890253 7 O -10.188169 15.886234 8 O -10.180512 15.882664 9 O -10.180315 15.889283 10 O -10.166798 15.876194 11 O -10.166285 15.886103 12 O -1.088068 2.283535 13 O -0.999372 2.767638 14 O -0.835085 1.394701 15 O -0.760569 1.677557 16 O -0.734136 1.497496 17 O -0.732313 1.513670 18 O -0.641320 1.900775 19 O -0.612375 1.610751 20 O -0.599427 1.542464 21 O -0.587125 1.401525 22 O -0.527547 1.247094 23 O -0.511453 1.103855 24 O -0.493560 1.049574 25 O -0.470957 1.359524 26 O -0.443153 1.027975 27 O -0.442916 1.608286 28 O -0.434990 1.690234 29 O -0.406473 1.392593 30 O -0.399569 1.219037 31 O -0.388397 1.811988 32 O -0.385881 1.223177 33 O -0.372173 1.422866 34 O -0.355800 1.385042 35 O -0.347147 2.473809 36 O -0.324463 1.482175 37 O -0.317525 1.405707 38 O -0.313655 1.774250 39 O -0.279433 1.502700 40 O -0.202592 1.352112 41 O -0.183886 1.752029 42 V 0.000727 1.510776 43 V 0.017754 1.637651 44 V 0.080535 0.954800 45 V 0.107046 1.041480 46 V 0.113912 1.991168 47 V 0.120980 0.961794 48 V 0.125968 1.514118 49 V 0.132776 1.334429 50 V 0.144517 1.274082 51 V 0.146385 1.254033 52 V 0.164478 1.924867 53 V 0.168394 1.646736 54 V 0.175847 1.299229 55 V 0.191583 1.262828 56 V 0.192294 1.997632 57 V 0.203077 1.233087 58 V 0.228787 1.228737 59 V 0.235366 1.167268 60 V 0.242940 1.427255 61 V 0.252969 1.464747 62 V 0.309586 1.689235 63 V 0.313836 1.508038 64 V 0.327906 1.919778 65 V 0.358508 2.544607 66 V 0.437465 1.981493 67 V 0.471539 1.808763 68 V 0.475893 1.813630 69 V 0.493253 1.677246 70 V 0.513315 2.067665 71 V 0.522676 1.954638 72 V 0.542367 2.475974 73 V 0.544415 1.920616 74 V 0.552827 1.951831 75 V 0.561829 2.277064 76 V 0.574664 2.142372 77 V 0.605499 2.269612 78 V 0.618989 1.980521 79 V 0.636775 1.989863 80 V 0.646226 2.490737 81 V 0.677815 2.473480 82 V 0.688274 2.500653 83 V 0.708616 2.479210 84 V 0.722641 2.481052 85 V 0.745077 2.569338 86 V 0.771363 2.527111 87 V 0.778572 2.228187 88 V 0.801059 2.668597 89 V 0.807653 2.458883 90 V 0.816158 2.575046 91 V 0.834039 2.514457 92 V 0.850861 2.701985 93 V 0.851680 2.262881 94 V 0.856989 2.778663 95 V 0.881754 2.806304 96 V 0.882719 2.627022 97 V 0.888653 2.727381 98 V 0.893894 2.460843 99 V 0.896016 2.577750 100 V 0.914019 2.683273 101 V 0.924718 2.584162 102 V 0.941925 2.582461 103 V 0.952607 2.695489 104 V 1.007918 2.239699 105 V 1.014803 2.432060 106 V 1.026732 2.835718 107 V 1.038023 2.336695 108 V 1.097707 3.174596 109 V 1.098689 2.943205 110 V 1.129610 2.461233 111 V 1.187393 2.705519 112 V 1.188689 3.033066 113 V 1.223288 2.411631 114 V 1.236786 2.496551 115 V 1.281787 2.619753 116 V 1.292348 2.575794 117 V 1.378406 2.658487 118 V 1.379690 2.833242 119 V 1.428259 2.612318 120 V 1.444500 2.590174 121 V 1.450971 2.632988 122 V 1.482582 2.611939 123 V 1.502818 2.854294 124 V 1.518743 2.815067 125 V 1.531067 2.760485 126 V 1.622142 2.793486 127 V 1.647139 2.765059 128 V 1.665555 2.877738 129 V 1.713909 2.911277 130 V 1.736649 2.905668 131 V 1.771966 2.929436 132 V 1.775576 3.074862 133 V 1.795631 3.099247 134 V 1.855927 3.224047 135 V 1.862765 3.107581 136 V 1.899421 3.317333 137 V 1.915607 3.229697 138 V 1.931438 3.860432 139 V 1.969211 3.391489 140 V 1.987801 3.402574 141 V 1.993948 3.617205 142 V 2.005422 3.415341 143 V 2.027570 3.666360 144 V 2.032403 3.533233 145 V 2.057471 3.452201 146 V 2.104185 3.470952 147 V 2.128648 3.540949 148 V 2.158774 3.709516 149 V 2.163796 3.695713 150 V 2.218076 3.479264 151 V 2.240139 3.498090 152 V 2.258270 3.596343 153 V 2.270198 3.522945 154 V 2.304344 3.965386 155 V 2.314277 3.629699 156 V 2.320757 3.612425 157 V 2.385413 3.744537 158 V 2.409811 3.825837 159 V 2.411491 3.714569 160 V 2.445148 3.898586 161 V 2.457693 3.856401 162 V 2.484089 3.901040 163 V 2.525426 3.951426 164 V 2.547651 4.030095 165 V 2.595613 4.300106 166 V 2.629188 4.422927 167 V 2.673315 4.227640 168 V 2.691286 4.250789 169 V 2.698559 4.367709 170 V 2.704148 4.335609 171 V 2.736997 4.261320 172 V 2.756546 4.301700 173 V 2.834051 4.415901 174 V 2.849213 4.641404 175 V 2.859954 4.635448 176 V 2.945374 4.770534 177 V 3.118539 4.888144 178 V 3.142351 4.867343 179 V 4.014550 10.856223 180 V 4.145365 10.684575 181 V 4.149629 10.153524 182 V 4.251749 10.325521 183 V 4.276330 10.302947 184 V 4.373861 10.565044 185 V 4.412379 10.414697 186 V 4.468011 10.422300 187 V 4.512079 10.458712 188 V 4.677909 10.784246 189 V 4.941008 11.865110 Total kinetic energy from orbitals= 4.958095799492D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.520 0.022 175.143 -1.192 0.017 128.425 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018765828 -0.018716626 0.000417544 2 6 -0.018738736 0.018645946 0.000455844 3 6 0.019765405 0.001127159 -0.007089269 4 6 0.000876088 -0.008968512 0.012547860 5 6 0.000907861 0.008997350 0.012535930 6 6 0.019828221 -0.001080173 -0.006997359 7 1 0.000355166 0.000819541 -0.002240191 8 1 0.000348563 -0.000824919 -0.002248187 9 1 -0.004474895 -0.000260848 0.000209865 10 1 0.004657995 0.001706107 -0.004548081 11 1 0.004641284 -0.001716426 -0.004543479 12 1 -0.004468120 0.000264261 0.000202951 13 6 -0.021050099 -0.000022860 -0.021568293 14 6 0.001346576 0.021317455 0.022363109 15 6 0.001353212 -0.021282667 0.022383576 16 1 0.007453680 0.000001813 -0.001843070 17 1 0.003596028 -0.005365711 -0.009573922 18 1 0.003582727 0.005362294 -0.009557612 19 1 0.000672010 0.000007410 0.008316592 20 1 -0.008471001 0.000235096 -0.003094380 21 1 -0.008496110 -0.000243863 -0.003082301 22 8 0.007542489 -0.017449006 -0.001525321 23 8 0.007537483 0.017447180 -0.001521805 ------------------------------------------------------------------- Cartesian Forces: Max 0.022383576 RMS 0.010081363 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015350218 RMS 0.003645199 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09478 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15492 0.16234 Eigenvalues --- 0.16924 0.18886 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29852 0.30385 Eigenvalues --- 0.31020 0.32083 0.33254 0.33974 0.35164 Eigenvalues --- 0.35184 0.36043 0.36146 0.38803 0.38927 Eigenvalues --- 0.40713 0.40999 0.43345 Eigenvectors required to have negative eigenvalues: R8 R16 D85 D87 D94 1 0.55235 0.55177 0.18646 -0.18641 0.13884 D91 R21 D81 D83 D14 1 -0.13878 -0.13835 -0.11768 0.11766 -0.11479 RFO step: Lambda0=4.436136686D-03 Lambda=-1.42287841D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190778 RMS(Int)= 0.00050435 Iteration 2 RMS(Cart)= 0.00052631 RMS(Int)= 0.00021456 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65759 -0.01365 0.00000 -0.00167 -0.00220 2.65539 R2 2.62786 0.01535 0.00000 -0.00352 -0.00377 2.62409 R3 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R4 2.62816 0.01527 0.00000 -0.00368 -0.00393 2.62423 R5 2.05098 0.00173 0.00000 0.00361 0.00361 2.05459 R6 2.84866 0.00305 0.00000 0.00835 0.00847 2.85714 R7 2.05900 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R8 4.05119 0.00078 0.00000 0.17518 0.17535 4.22654 R9 2.91201 0.00338 0.00000 0.02076 0.02069 2.93270 R10 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R11 2.09491 -0.00748 0.00000 -0.01616 -0.01600 2.07890 R12 2.84858 0.00304 0.00000 0.00835 0.00847 2.85705 R13 2.09783 -0.00669 0.00000 -0.01455 -0.01455 2.08328 R14 2.09497 -0.00749 0.00000 -0.01619 -0.01604 2.07893 R15 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R16 4.05367 0.00079 0.00000 0.17503 0.17520 4.22887 R17 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07268 R18 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R19 2.74463 -0.01321 0.00000 -0.03747 -0.03752 2.70711 R20 2.74454 -0.01321 0.00000 -0.03747 -0.03752 2.70702 R21 2.64709 0.00411 0.00000 -0.01746 -0.01691 2.63018 R22 2.02843 0.00230 0.00000 0.00380 0.00380 2.03223 R23 2.66895 -0.00858 0.00000 -0.02612 -0.02631 2.64264 R24 2.02852 0.00228 0.00000 0.00376 0.00376 2.03229 R25 2.66912 -0.00856 0.00000 -0.02612 -0.02632 2.64280 R26 4.29171 0.00202 0.00000 0.05760 0.05766 4.34937 R27 4.29115 0.00203 0.00000 0.05766 0.05773 4.34888 A1 2.05855 -0.00022 0.00000 0.00589 0.00566 2.06421 A2 2.09695 -0.00005 0.00000 -0.00220 -0.00235 2.09460 A3 2.11453 -0.00009 0.00000 -0.00850 -0.00858 2.10594 A4 2.05840 -0.00022 0.00000 0.00589 0.00566 2.06406 A5 2.09704 -0.00006 0.00000 -0.00224 -0.00239 2.09465 A6 2.11456 -0.00009 0.00000 -0.00846 -0.00855 2.10601 A7 2.09742 -0.00051 0.00000 0.00066 0.00117 2.09859 A8 2.10634 -0.00134 0.00000 -0.01235 -0.01277 2.09357 A9 1.66917 0.00669 0.00000 0.03129 0.03107 1.70024 A10 2.00372 0.00024 0.00000 0.01002 0.00997 2.01369 A11 1.69765 -0.00309 0.00000 -0.03403 -0.03409 1.66355 A12 1.71072 0.00004 0.00000 0.00501 0.00551 1.71623 A13 1.96886 -0.00114 0.00000 -0.00091 -0.00128 1.96758 A14 1.88364 0.00037 0.00000 -0.00510 -0.00513 1.87851 A15 1.91830 -0.00015 0.00000 0.00338 0.00377 1.92207 A16 1.91226 0.00039 0.00000 -0.00331 -0.00302 1.90923 A17 1.93016 0.00092 0.00000 0.00722 0.00704 1.93720 A18 1.84598 -0.00035 0.00000 -0.00171 -0.00183 1.84415 A19 1.96886 -0.00116 0.00000 -0.00096 -0.00133 1.96753 A20 1.91229 0.00039 0.00000 -0.00332 -0.00304 1.90926 A21 1.93016 0.00094 0.00000 0.00726 0.00708 1.93724 A22 1.88384 0.00038 0.00000 -0.00508 -0.00512 1.87872 A23 1.91812 -0.00015 0.00000 0.00339 0.00378 1.92190 A24 1.84592 -0.00035 0.00000 -0.00170 -0.00183 1.84409 A25 2.09783 -0.00052 0.00000 0.00061 0.00111 2.09894 A26 2.10639 -0.00134 0.00000 -0.01238 -0.01280 2.09359 A27 1.66888 0.00668 0.00000 0.03127 0.03104 1.69993 A28 2.00369 0.00024 0.00000 0.01007 0.01001 2.01371 A29 1.69666 -0.00308 0.00000 -0.03393 -0.03399 1.66266 A30 1.71095 0.00004 0.00000 0.00505 0.00555 1.71650 A31 2.02284 -0.00537 0.00000 -0.05674 -0.05654 1.96630 A32 1.89785 -0.00030 0.00000 0.00783 0.00759 1.90544 A33 1.89793 -0.00031 0.00000 0.00779 0.00755 1.90548 A34 1.88854 0.00114 0.00000 0.01767 0.01730 1.90585 A35 1.88855 0.00115 0.00000 0.01769 0.01733 1.90588 A36 1.86175 0.00453 0.00000 0.01076 0.01082 1.87257 A37 1.88070 -0.00064 0.00000 -0.00869 -0.00864 1.87206 A38 1.53242 0.00304 0.00000 0.00506 0.00439 1.53681 A39 1.79122 0.00538 0.00000 0.01996 0.01981 1.81103 A40 2.30145 -0.00511 0.00000 -0.03766 -0.03744 2.26400 A41 1.90607 -0.00242 0.00000 -0.00156 -0.00172 1.90435 A42 1.94101 0.00391 0.00000 0.03390 0.03380 1.97481 A43 1.88112 -0.00063 0.00000 -0.00870 -0.00864 1.87248 A44 1.53344 0.00302 0.00000 0.00487 0.00420 1.53764 A45 1.79124 0.00539 0.00000 0.01993 0.01978 1.81101 A46 2.30096 -0.00510 0.00000 -0.03756 -0.03735 2.26361 A47 1.90593 -0.00243 0.00000 -0.00155 -0.00170 1.90423 A48 1.94077 0.00391 0.00000 0.03392 0.03383 1.97459 A49 1.81272 -0.00011 0.00000 -0.00105 -0.00106 1.81166 A50 1.81187 -0.00010 0.00000 -0.00097 -0.00099 1.81088 A51 1.07260 -0.00008 0.00000 -0.00572 -0.00591 1.06669 A52 2.14624 -0.00067 0.00000 0.00475 0.00489 2.15112 A53 2.14677 -0.00067 0.00000 0.00468 0.00482 2.15160 A54 1.87451 0.00011 0.00000 -0.00452 -0.00452 1.86999 A55 1.87453 0.00011 0.00000 -0.00453 -0.00453 1.87000 D1 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D2 -2.97001 0.00233 0.00000 0.03190 0.03217 -2.93784 D3 2.96989 -0.00233 0.00000 -0.03185 -0.03212 2.93777 D4 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D5 -0.61572 -0.00369 0.00000 0.00946 0.00928 -0.60644 D6 2.95398 0.00062 0.00000 0.01165 0.01136 2.96534 D7 1.15970 -0.00333 0.00000 -0.01115 -0.01145 1.14825 D8 2.69924 -0.00134 0.00000 0.04100 0.04099 2.74023 D9 -0.01424 0.00297 0.00000 0.04320 0.04307 0.02882 D10 -1.80852 -0.00097 0.00000 0.02040 0.02025 -1.78827 D11 0.61647 0.00369 0.00000 -0.00952 -0.00934 0.60713 D12 -2.95437 -0.00062 0.00000 -0.01160 -0.01131 -2.96568 D13 -1.16020 0.00334 0.00000 0.01118 0.01148 -1.14872 D14 -2.69866 0.00133 0.00000 -0.04108 -0.04106 -2.73972 D15 0.01367 -0.00297 0.00000 -0.04315 -0.04302 -0.02935 D16 1.80785 0.00098 0.00000 -0.02038 -0.02024 1.78761 D17 -0.58780 -0.00322 0.00000 0.01130 0.01111 -0.57669 D18 1.52729 -0.00320 0.00000 0.00306 0.00303 1.53032 D19 -2.75066 -0.00349 0.00000 0.00002 0.00001 -2.75065 D20 2.95910 0.00120 0.00000 0.01838 0.01823 2.97732 D21 -1.20900 0.00123 0.00000 0.01014 0.01014 -1.19885 D22 0.79624 0.00094 0.00000 0.00710 0.00712 0.80336 D23 1.17281 0.00265 0.00000 0.02746 0.02703 1.19984 D24 -2.99528 0.00268 0.00000 0.01923 0.01895 -2.97634 D25 -0.99005 0.00239 0.00000 0.01618 0.01593 -0.97412 D26 1.01719 -0.00248 0.00000 -0.01743 -0.01718 1.00001 D27 -1.31365 0.00196 0.00000 0.02336 0.02343 -1.29022 D28 3.02785 -0.00299 0.00000 -0.01347 -0.01353 3.01432 D29 -1.10250 -0.00276 0.00000 -0.01809 -0.01770 -1.12019 D30 2.84985 0.00168 0.00000 0.02271 0.02291 2.87276 D31 0.90817 -0.00327 0.00000 -0.01413 -0.01404 0.89412 D32 -3.13453 -0.00233 0.00000 -0.02199 -0.02168 3.12697 D33 0.81781 0.00211 0.00000 0.01881 0.01893 0.83674 D34 -1.12387 -0.00284 0.00000 -0.01803 -0.01803 -1.14190 D35 0.00110 0.00000 0.00000 -0.00007 -0.00007 0.00104 D36 2.10014 -0.00001 0.00000 -0.00944 -0.00949 2.09064 D37 -2.15497 0.00034 0.00000 -0.00927 -0.00942 -2.16439 D38 -2.09765 0.00000 0.00000 0.00929 0.00934 -2.08831 D39 0.00139 0.00000 0.00000 -0.00009 -0.00009 0.00130 D40 2.02947 0.00035 0.00000 0.00009 -0.00001 2.02945 D41 2.15741 -0.00034 0.00000 0.00913 0.00928 2.16669 D42 -2.02674 -0.00035 0.00000 -0.00025 -0.00014 -2.02689 D43 0.00134 0.00000 0.00000 -0.00007 -0.00007 0.00127 D44 1.72087 -0.00040 0.00000 0.02545 0.02547 1.74634 D45 -0.46434 0.00052 0.00000 0.01909 0.01934 -0.44500 D46 -2.53325 -0.00023 0.00000 0.02022 0.02031 -2.51294 D47 0.58601 0.00322 0.00000 -0.01121 -0.01103 0.57498 D48 -2.95980 -0.00121 0.00000 -0.01840 -0.01825 -2.97805 D49 -1.17375 -0.00265 0.00000 -0.02739 -0.02696 -1.20071 D50 -1.52927 0.00320 0.00000 -0.00294 -0.00291 -1.53218 D51 1.20811 -0.00122 0.00000 -0.01013 -0.01013 1.19798 D52 2.99415 -0.00267 0.00000 -0.01912 -0.01884 2.97532 D53 2.74873 0.00349 0.00000 0.00009 0.00010 2.74883 D54 -0.79707 -0.00094 0.00000 -0.00710 -0.00713 -0.80420 D55 0.98897 -0.00238 0.00000 -0.01609 -0.01583 0.97314 D56 0.46239 -0.00052 0.00000 -0.01900 -0.01925 0.44314 D57 -1.72269 0.00041 0.00000 -0.02533 -0.02535 -1.74804 D58 2.53131 0.00023 0.00000 -0.02012 -0.02022 2.51109 D59 -1.01659 0.00249 0.00000 0.01741 0.01715 -0.99944 D60 1.31426 -0.00195 0.00000 -0.02339 -0.02345 1.29081 D61 -3.02723 0.00300 0.00000 0.01345 0.01351 -3.01373 D62 1.10326 0.00276 0.00000 0.01802 0.01762 1.12088 D63 -2.84908 -0.00168 0.00000 -0.02278 -0.02298 -2.87206 D64 -0.90738 0.00326 0.00000 0.01406 0.01397 -0.89341 D65 3.13510 0.00234 0.00000 0.02199 0.02168 -3.12640 D66 -0.81724 -0.00211 0.00000 -0.01880 -0.01893 -0.83616 D67 1.12446 0.00284 0.00000 0.01804 0.01803 1.14249 D68 -2.58774 -0.00006 0.00000 -0.00308 -0.00318 -2.59092 D69 2.58712 0.00006 0.00000 0.00318 0.00328 2.59041 D70 1.56431 0.00246 0.00000 0.00752 0.00747 1.57178 D71 0.45598 0.00258 0.00000 0.01378 0.01393 0.46991 D72 -0.45653 -0.00258 0.00000 -0.01368 -0.01383 -0.47036 D73 -1.56485 -0.00246 0.00000 -0.00742 -0.00737 -1.57222 D74 -1.98675 -0.00038 0.00000 0.00159 0.00168 -1.98507 D75 2.08572 0.00575 0.00000 0.05534 0.05565 2.14138 D76 0.05731 0.00152 0.00000 0.02046 0.02050 0.07781 D77 1.98640 0.00038 0.00000 -0.00150 -0.00159 1.98481 D78 -2.08601 -0.00575 0.00000 -0.05526 -0.05558 -2.14159 D79 -0.05760 -0.00152 0.00000 -0.02041 -0.02044 -0.07804 D80 -0.00033 0.00001 0.00000 0.00007 0.00006 -0.00027 D81 1.80711 0.00098 0.00000 -0.02206 -0.02175 1.78536 D82 -1.93387 -0.00478 0.00000 -0.01803 -0.01778 -1.95166 D83 -1.80614 -0.00098 0.00000 0.02189 0.02158 -1.78456 D84 0.00130 -0.00001 0.00000 -0.00024 -0.00023 0.00107 D85 2.54350 -0.00576 0.00000 0.00379 0.00373 2.54724 D86 1.93305 0.00479 0.00000 0.01820 0.01795 1.95099 D87 -2.54269 0.00576 0.00000 -0.00393 -0.00387 -2.54656 D88 -0.00049 0.00000 0.00000 0.00010 0.00010 -0.00039 D89 1.95626 0.00007 0.00000 -0.01355 -0.01352 1.94274 D90 -0.03592 -0.00082 0.00000 -0.01271 -0.01262 -0.04854 D91 -2.71133 0.00651 0.00000 0.00816 0.00842 -2.70291 D92 -1.95590 -0.00009 0.00000 0.01341 0.01338 -1.94252 D93 0.03671 0.00082 0.00000 0.01255 0.01246 0.04917 D94 2.71061 -0.00651 0.00000 -0.00810 -0.00835 2.70227 D95 -1.20824 -0.00071 0.00000 -0.02216 -0.02226 -1.23051 D96 0.50878 -0.00079 0.00000 -0.02371 -0.02385 0.48493 D97 1.21050 0.00071 0.00000 0.02203 0.02212 1.23262 D98 -0.50795 0.00079 0.00000 0.02369 0.02382 -0.48412 Item Value Threshold Converged? Maximum Force 0.015350 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121801 0.001800 NO RMS Displacement 0.031910 0.001200 NO Predicted change in Energy=-4.920929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783867 -0.368006 0.024649 2 6 0 -0.783185 -1.773179 0.025701 3 6 0 0.154623 -2.429677 0.811809 4 6 0 0.579076 -1.844147 2.139564 5 6 0 0.578976 -0.292232 2.138149 6 6 0 0.153074 0.290734 0.809781 7 1 0 -1.368396 0.174973 -0.714011 8 1 0 -1.367121 -2.317877 -0.712146 9 1 0 0.291136 -3.505510 0.711108 10 1 0 -0.124332 -2.209512 2.905765 11 1 0 -0.123476 0.074468 2.904587 12 1 0 0.288663 1.366500 0.707166 13 6 0 3.673014 -1.068926 1.053493 14 6 0 1.978440 -0.374228 -0.300948 15 6 0 1.978444 -1.766060 -0.299775 16 1 0 3.525596 -1.068182 2.140358 17 1 0 1.707748 0.312307 -1.083189 18 1 0 1.708498 -2.453607 -1.081426 19 1 0 4.734291 -1.068913 0.770384 20 1 0 1.564599 -2.237943 2.429229 21 1 0 1.564813 0.102262 2.425842 22 8 0 3.035549 0.084290 0.491437 23 8 0 3.035976 -2.223101 0.493044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405174 0.000000 3 C 2.398098 1.388683 0.000000 4 C 2.917100 2.515791 1.511932 0.000000 5 C 2.515942 2.917383 2.551063 1.551917 0.000000 6 C 1.388608 2.398146 2.720412 2.550984 1.511887 7 H 1.087253 2.164473 3.381112 4.001548 3.485018 8 H 2.164497 1.087242 2.156535 3.484874 4.001838 9 H 3.386856 2.150563 1.089125 2.209869 3.527670 10 H 3.482379 2.986510 2.123898 1.102424 2.181706 11 H 2.987632 3.483820 3.275332 2.181725 1.102422 12 H 2.150503 3.386863 3.799984 3.527657 2.209838 13 C 4.627482 4.627098 3.780096 3.369417 3.369392 14 C 2.781437 3.112931 2.964693 3.174111 2.813257 15 C 3.112903 2.780752 2.236589 2.813308 3.173980 16 H 4.851592 4.851226 3.870681 3.046983 3.047076 17 H 2.810387 3.432731 3.677185 4.038606 3.466499 18 H 3.432931 2.810195 2.449375 3.467248 4.038938 19 H 5.612259 5.611870 4.777734 4.443136 4.443046 20 H 3.846292 3.391908 2.154261 1.100108 2.200448 21 H 3.391634 3.845914 3.317296 2.200487 1.100122 22 O 3.874326 4.271983 3.836979 3.531212 2.981306 23 O 4.272233 3.873865 2.906283 2.981777 3.531498 6 7 8 9 10 6 C 0.000000 7 H 2.156436 0.000000 8 H 3.381140 2.492851 0.000000 9 H 3.800035 4.281468 2.487155 0.000000 10 H 3.274345 4.509573 3.826950 2.582391 0.000000 11 H 2.124021 3.828078 4.511178 4.218945 2.283980 12 H 1.089122 2.487031 4.281437 4.872013 4.218088 13 C 3.781275 5.485177 5.484553 4.182256 4.376264 14 C 2.237823 3.416658 3.890968 3.698132 4.251226 15 C 2.965382 3.891085 3.415752 2.625753 3.859249 16 H 3.871820 5.800346 5.799758 4.294771 3.900059 17 H 2.449656 3.101261 4.063295 4.449946 5.062396 18 H 3.677963 4.063460 3.100681 2.515670 4.395059 19 H 4.778884 6.402614 6.401955 5.067755 5.428355 20 H 3.318014 4.929968 4.297628 2.486036 1.755102 21 H 2.154108 4.297404 4.929531 4.192682 2.903073 22 O 2.907340 4.566844 5.157764 4.524017 4.590791 23 O 3.838074 5.158123 4.566041 3.037478 3.976048 11 12 13 14 15 11 H 0.000000 12 H 2.582221 0.000000 13 C 4.375755 4.183906 0.000000 14 C 3.859382 2.627123 2.277871 0.000000 15 C 4.251299 3.698949 2.277914 1.391832 0.000000 16 H 3.899413 4.296447 1.096818 2.972413 2.972366 17 H 4.394578 2.516048 3.214885 1.075410 2.237548 18 H 5.063160 4.450641 3.214738 2.237371 1.075440 19 H 5.427710 5.069402 1.098390 3.037277 3.037423 20 H 2.902207 4.193510 2.775727 3.331450 2.800250 21 H 1.755075 2.486103 2.774803 2.798841 3.330271 22 O 3.975278 3.039077 1.432541 1.398425 2.273166 23 O 4.590915 4.525353 1.432495 2.273134 1.398507 16 17 18 19 20 16 H 0.000000 17 H 3.949884 0.000000 18 H 3.949828 2.765915 0.000000 19 H 1.826958 3.808341 3.808148 0.000000 20 H 2.301585 4.342965 3.520215 3.763687 0.000000 21 H 2.301328 3.518217 4.342124 3.762683 2.340207 22 O 2.070575 2.072316 3.267397 2.072055 3.363257 23 O 2.070558 3.267567 2.072266 2.072037 2.431868 21 22 23 21 H 0.000000 22 O 2.430085 0.000000 23 O 3.362639 2.307392 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.068313 -0.701558 -0.708759 2 6 0 2.067691 0.703616 -0.707772 3 6 0 1.141320 1.360185 0.091724 4 6 0 0.736014 0.774740 1.425485 5 6 0 0.736046 -0.777176 1.424152 6 6 0 1.142755 -1.360226 0.089821 7 1 0 2.642128 -1.244596 -1.455730 8 1 0 2.640957 1.248255 -1.453981 9 1 0 1.003405 2.436017 -0.007059 10 1 0 1.450394 1.140123 2.181458 11 1 0 1.449450 -1.143857 2.180415 12 1 0 1.005670 -2.435994 -0.010773 13 6 0 -2.373267 -0.000441 0.384124 14 6 0 -0.698396 -0.695266 -0.994542 15 6 0 -0.698340 0.696566 -0.993444 16 1 0 -2.210213 -0.001132 1.468754 17 1 0 -0.439019 -1.381851 -1.780564 18 1 0 -0.439657 1.384063 -1.778939 19 1 0 -3.438511 -0.000435 0.116327 20 1 0 -0.245223 1.168582 1.729291 21 1 0 -0.245559 -1.171622 1.726034 22 8 0 -1.743999 -1.153708 -0.186992 23 8 0 -1.744331 1.153684 -0.185503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063159 1.0592393 0.9899940 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3030966602 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\Exo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000026 -0.006237 0.000016 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486811684 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008262945 -0.006061921 0.001192056 2 6 -0.008254122 0.006039961 0.001204418 3 6 0.008634024 0.000596077 -0.003692814 4 6 -0.000211408 -0.002871760 0.004861869 5 6 -0.000202078 0.002883551 0.004857181 6 6 0.008658589 -0.000582903 -0.003661899 7 1 0.000582616 0.000239676 -0.001145264 8 1 0.000580639 -0.000241096 -0.001148726 9 1 -0.002393531 -0.000228056 0.000486386 10 1 0.001512658 0.000579846 -0.001408211 11 1 0.001504157 -0.000584309 -0.001408975 12 1 -0.002390621 0.000228715 0.000483263 13 6 -0.007254994 -0.000009463 -0.007843729 14 6 -0.000823601 0.009589525 0.009122408 15 6 -0.000807079 -0.009574192 0.009128177 16 1 0.003958916 0.000004368 0.000138800 17 1 0.001639614 -0.002794096 -0.004260132 18 1 0.001627863 0.002790185 -0.004252747 19 1 0.000423873 0.000003050 0.003742729 20 1 -0.003320234 -0.000543257 -0.001804184 21 1 -0.003331820 0.000537242 -0.001795053 22 8 0.004066985 -0.005750119 -0.001399624 23 8 0.004062497 0.005748976 -0.001395931 ------------------------------------------------------------------- Cartesian Forces: Max 0.009589525 RMS 0.004105905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005765804 RMS 0.001409699 Search for a saddle point. Step number 2 out of a maximum of 138 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15490 0.16237 Eigenvalues --- 0.16921 0.18899 0.23091 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29838 0.30385 Eigenvalues --- 0.31002 0.32082 0.33287 0.33985 0.35164 Eigenvalues --- 0.35185 0.36042 0.36147 0.38803 0.38926 Eigenvalues --- 0.40709 0.40998 0.43288 Eigenvectors required to have negative eigenvalues: R8 R16 D85 D87 D94 1 0.55605 0.55552 0.18268 -0.18262 0.14312 D91 R21 D81 D83 D14 1 -0.14308 -0.13452 -0.11440 0.11438 -0.11016 RFO step: Lambda0=7.679629868D-04 Lambda=-3.69344295D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753647 RMS(Int)= 0.00035388 Iteration 2 RMS(Cart)= 0.00034771 RMS(Int)= 0.00016686 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65539 -0.00454 0.00000 0.00382 0.00355 2.65895 R2 2.62409 0.00577 0.00000 -0.00470 -0.00483 2.61926 R3 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R4 2.62423 0.00574 0.00000 -0.00482 -0.00495 2.61928 R5 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R6 2.85714 0.00125 0.00000 0.00507 0.00512 2.86226 R7 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R8 4.22654 0.00083 0.00000 0.12883 0.12897 4.35550 R9 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R10 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R11 2.07890 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R12 2.85705 0.00125 0.00000 0.00511 0.00516 2.86221 R13 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R14 2.07893 -0.00230 0.00000 -0.00847 -0.00847 2.07046 R15 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R16 4.22887 0.00084 0.00000 0.12798 0.12811 4.35698 R17 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 R18 2.07566 -0.00056 0.00000 0.00032 0.00032 2.07597 R19 2.70711 -0.00402 0.00000 -0.01498 -0.01509 2.69202 R20 2.70702 -0.00402 0.00000 -0.01495 -0.01506 2.69196 R21 2.63018 0.00242 0.00000 -0.00814 -0.00772 2.62246 R22 2.03223 0.00090 0.00000 0.00293 0.00293 2.03516 R23 2.64264 -0.00221 0.00000 -0.01142 -0.01142 2.63122 R24 2.03229 0.00090 0.00000 0.00289 0.00289 2.03518 R25 2.64280 -0.00220 0.00000 -0.01151 -0.01151 2.63128 R26 4.34937 0.00153 0.00000 0.07393 0.07393 4.42329 R27 4.34888 0.00153 0.00000 0.07396 0.07396 4.42284 A1 2.06421 -0.00015 0.00000 0.00344 0.00331 2.06753 A2 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09079 A3 2.10594 -0.00008 0.00000 -0.00658 -0.00681 2.09914 A4 2.06406 -0.00015 0.00000 0.00350 0.00337 2.06743 A5 2.09465 0.00001 0.00000 -0.00356 -0.00384 2.09081 A6 2.10601 -0.00008 0.00000 -0.00659 -0.00682 2.09919 A7 2.09859 -0.00030 0.00000 0.00101 0.00125 2.09984 A8 2.09357 -0.00069 0.00000 -0.01167 -0.01210 2.08147 A9 1.70024 0.00292 0.00000 0.02255 0.02242 1.72266 A10 2.01369 0.00020 0.00000 0.00481 0.00491 2.01860 A11 1.66355 -0.00130 0.00000 -0.02550 -0.02546 1.63809 A12 1.71623 0.00018 0.00000 0.01638 0.01660 1.73284 A13 1.96758 -0.00039 0.00000 -0.00012 -0.00030 1.96728 A14 1.87851 0.00009 0.00000 -0.00030 -0.00034 1.87817 A15 1.92207 -0.00001 0.00000 -0.00743 -0.00718 1.91489 A16 1.90923 0.00015 0.00000 -0.00232 -0.00215 1.90708 A17 1.93720 0.00030 0.00000 0.01025 0.01011 1.94731 A18 1.84415 -0.00013 0.00000 -0.00041 -0.00047 1.84368 A19 1.96753 -0.00039 0.00000 -0.00013 -0.00031 1.96722 A20 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A21 1.93724 0.00030 0.00000 0.01025 0.01012 1.94735 A22 1.87872 0.00009 0.00000 -0.00035 -0.00038 1.87834 A23 1.92190 -0.00001 0.00000 -0.00740 -0.00715 1.91475 A24 1.84409 -0.00013 0.00000 -0.00038 -0.00044 1.84365 A25 2.09894 -0.00030 0.00000 0.00089 0.00112 2.10006 A26 2.09359 -0.00069 0.00000 -0.01170 -0.01213 2.08145 A27 1.69993 0.00292 0.00000 0.02266 0.02253 1.72246 A28 2.01371 0.00020 0.00000 0.00482 0.00492 2.01863 A29 1.66266 -0.00129 0.00000 -0.02523 -0.02519 1.63747 A30 1.71650 0.00018 0.00000 0.01639 0.01661 1.73312 A31 1.96630 -0.00221 0.00000 -0.04334 -0.04330 1.92300 A32 1.90544 -0.00011 0.00000 0.01090 0.01095 1.91639 A33 1.90548 -0.00011 0.00000 0.01088 0.01092 1.91640 A34 1.90585 0.00047 0.00000 0.01020 0.01012 1.91597 A35 1.90588 0.00048 0.00000 0.01019 0.01011 1.91599 A36 1.87257 0.00166 0.00000 0.00329 0.00295 1.87552 A37 1.87206 -0.00034 0.00000 -0.00644 -0.00642 1.86564 A38 1.53681 0.00145 0.00000 0.00855 0.00806 1.54487 A39 1.81103 0.00234 0.00000 0.03141 0.03134 1.84237 A40 2.26400 -0.00235 0.00000 -0.03666 -0.03648 2.22753 A41 1.90435 -0.00096 0.00000 -0.00067 -0.00092 1.90343 A42 1.97481 0.00161 0.00000 0.02146 0.02096 1.99578 A43 1.87248 -0.00033 0.00000 -0.00663 -0.00662 1.86586 A44 1.53764 0.00144 0.00000 0.00809 0.00758 1.54523 A45 1.81101 0.00234 0.00000 0.03134 0.03126 1.84228 A46 2.26361 -0.00235 0.00000 -0.03644 -0.03626 2.22735 A47 1.90423 -0.00096 0.00000 -0.00060 -0.00083 1.90339 A48 1.97459 0.00161 0.00000 0.02156 0.02109 1.99568 A49 1.81166 -0.00015 0.00000 -0.00292 -0.00291 1.80875 A50 1.81088 -0.00015 0.00000 -0.00270 -0.00269 1.80819 A51 1.06669 -0.00019 0.00000 -0.00785 -0.00793 1.05876 A52 2.15112 0.00000 0.00000 0.00520 0.00502 2.15614 A53 2.15160 0.00000 0.00000 0.00509 0.00491 2.15651 A54 1.86999 0.00008 0.00000 -0.00301 -0.00316 1.86683 A55 1.87000 0.00008 0.00000 -0.00302 -0.00317 1.86683 D1 -0.00013 0.00000 0.00000 0.00010 0.00010 -0.00002 D2 -2.93784 0.00118 0.00000 0.03719 0.03735 -2.90049 D3 2.93777 -0.00118 0.00000 -0.03705 -0.03721 2.90056 D4 0.00006 0.00000 0.00000 0.00004 0.00004 0.00009 D5 -0.60644 -0.00163 0.00000 0.00752 0.00740 -0.59904 D6 2.96534 0.00042 0.00000 0.02230 0.02201 2.98735 D7 1.14825 -0.00143 0.00000 -0.00810 -0.00822 1.14003 D8 2.74023 -0.00045 0.00000 0.04454 0.04452 2.78475 D9 0.02882 0.00160 0.00000 0.05932 0.05914 0.08796 D10 -1.78827 -0.00025 0.00000 0.02892 0.02890 -1.75936 D11 0.60713 0.00163 0.00000 -0.00780 -0.00768 0.59945 D12 -2.96568 -0.00042 0.00000 -0.02214 -0.02186 -2.98754 D13 -1.14872 0.00144 0.00000 0.00818 0.00830 -1.14042 D14 -2.73972 0.00045 0.00000 -0.04476 -0.04474 -2.78446 D15 -0.02935 -0.00160 0.00000 -0.05910 -0.05892 -0.08827 D16 1.78761 0.00026 0.00000 -0.02878 -0.02876 1.75885 D17 -0.57669 -0.00147 0.00000 0.00865 0.00853 -0.56816 D18 1.53032 -0.00147 0.00000 0.00548 0.00543 1.53575 D19 -2.75065 -0.00157 0.00000 0.00098 0.00100 -2.74966 D20 2.97732 0.00069 0.00000 0.02623 0.02622 3.00354 D21 -1.19885 0.00070 0.00000 0.02306 0.02312 -1.17574 D22 0.80336 0.00059 0.00000 0.01856 0.01868 0.82204 D23 1.19984 0.00110 0.00000 0.01975 0.01953 1.21937 D24 -2.97634 0.00111 0.00000 0.01658 0.01643 -2.95991 D25 -0.97412 0.00100 0.00000 0.01207 0.01199 -0.96213 D26 1.00001 -0.00104 0.00000 -0.01184 -0.01169 0.98831 D27 -1.29022 0.00100 0.00000 0.02563 0.02568 -1.26455 D28 3.01432 -0.00119 0.00000 -0.00085 -0.00093 3.01340 D29 -1.12019 -0.00101 0.00000 -0.01179 -0.01155 -1.13174 D30 2.87276 0.00103 0.00000 0.02568 0.02582 2.89858 D31 0.89412 -0.00116 0.00000 -0.00080 -0.00078 0.89334 D32 3.12697 -0.00097 0.00000 -0.01426 -0.01393 3.11304 D33 0.83674 0.00107 0.00000 0.02321 0.02344 0.86018 D34 -1.14190 -0.00112 0.00000 -0.00327 -0.00316 -1.14506 D35 0.00104 0.00000 0.00000 -0.00029 -0.00029 0.00075 D36 2.09064 -0.00004 0.00000 -0.00239 -0.00244 2.08820 D37 -2.16439 0.00007 0.00000 0.00171 0.00162 -2.16277 D38 -2.08831 0.00003 0.00000 0.00175 0.00180 -2.08651 D39 0.00130 0.00000 0.00000 -0.00035 -0.00035 0.00095 D40 2.02945 0.00011 0.00000 0.00375 0.00370 2.03316 D41 2.16669 -0.00007 0.00000 -0.00231 -0.00222 2.16447 D42 -2.02689 -0.00011 0.00000 -0.00442 -0.00438 -2.03126 D43 0.00127 0.00000 0.00000 -0.00032 -0.00032 0.00095 D44 1.74634 0.00017 0.00000 0.02758 0.02762 1.77396 D45 -0.44500 0.00046 0.00000 0.02576 0.02599 -0.41902 D46 -2.51294 0.00020 0.00000 0.02337 0.02348 -2.48947 D47 0.57498 0.00147 0.00000 -0.00817 -0.00804 0.56694 D48 -2.97805 -0.00069 0.00000 -0.02616 -0.02615 -3.00420 D49 -1.20071 -0.00110 0.00000 -0.01953 -0.01931 -1.22002 D50 -1.53218 0.00147 0.00000 -0.00495 -0.00490 -1.53708 D51 1.19798 -0.00070 0.00000 -0.02294 -0.02300 1.17498 D52 2.97532 -0.00111 0.00000 -0.01631 -0.01616 2.95915 D53 2.74883 0.00157 0.00000 -0.00047 -0.00049 2.74835 D54 -0.80420 -0.00059 0.00000 -0.01846 -0.01859 -0.82279 D55 0.97314 -0.00100 0.00000 -0.01183 -0.01175 0.96139 D56 0.44314 -0.00046 0.00000 -0.02527 -0.02550 0.41764 D57 -1.74804 -0.00017 0.00000 -0.02711 -0.02714 -1.77519 D58 2.51109 -0.00020 0.00000 -0.02287 -0.02298 2.48812 D59 -0.99944 0.00104 0.00000 0.01168 0.01154 -0.98790 D60 1.29081 -0.00100 0.00000 -0.02578 -0.02583 1.26497 D61 -3.01373 0.00119 0.00000 0.00068 0.00076 -3.01296 D62 1.12088 0.00101 0.00000 0.01158 0.01134 1.13222 D63 -2.87206 -0.00103 0.00000 -0.02589 -0.02603 -2.89809 D64 -0.89341 0.00115 0.00000 0.00057 0.00056 -0.89285 D65 -3.12640 0.00097 0.00000 0.01411 0.01378 -3.11263 D66 -0.83616 -0.00107 0.00000 -0.02336 -0.02359 -0.85976 D67 1.14249 0.00112 0.00000 0.00311 0.00300 1.14549 D68 -2.59092 -0.00012 0.00000 -0.00439 -0.00443 -2.59534 D69 2.59041 0.00012 0.00000 0.00463 0.00466 2.59506 D70 1.57178 0.00082 0.00000 0.00375 0.00372 1.57550 D71 0.46991 0.00106 0.00000 0.01276 0.01280 0.48272 D72 -0.47036 -0.00106 0.00000 -0.01256 -0.01261 -0.48297 D73 -1.57222 -0.00082 0.00000 -0.00355 -0.00352 -1.57575 D74 -1.98507 0.00028 0.00000 0.02242 0.02244 -1.96263 D75 2.14138 0.00278 0.00000 0.06254 0.06260 2.20398 D76 0.07781 0.00102 0.00000 0.04307 0.04324 0.12105 D77 1.98481 -0.00027 0.00000 -0.02226 -0.02228 1.96253 D78 -2.14159 -0.00278 0.00000 -0.06241 -0.06247 -2.20406 D79 -0.07804 -0.00102 0.00000 -0.04293 -0.04310 -0.12114 D80 -0.00027 0.00000 0.00000 0.00010 0.00010 -0.00017 D81 1.78536 0.00053 0.00000 -0.01293 -0.01289 1.77247 D82 -1.95166 -0.00209 0.00000 -0.03266 -0.03248 -1.98413 D83 -1.78456 -0.00053 0.00000 0.01236 0.01233 -1.77223 D84 0.00107 0.00000 0.00000 -0.00067 -0.00066 0.00041 D85 2.54724 -0.00262 0.00000 -0.02039 -0.02025 2.52699 D86 1.95099 0.00210 0.00000 0.03299 0.03281 1.98380 D87 -2.54656 0.00262 0.00000 0.01996 0.01982 -2.52674 D88 -0.00039 0.00000 0.00000 0.00023 0.00023 -0.00016 D89 1.94274 -0.00021 0.00000 -0.01926 -0.01918 1.92356 D90 -0.04854 -0.00057 0.00000 -0.02699 -0.02701 -0.07555 D91 -2.70291 0.00289 0.00000 0.01019 0.01071 -2.69220 D92 -1.94252 0.00021 0.00000 0.01911 0.01903 -1.92349 D93 0.04917 0.00057 0.00000 0.02662 0.02664 0.07581 D94 2.70227 -0.00289 0.00000 -0.00982 -0.01033 2.69193 D95 -1.23051 -0.00048 0.00000 -0.02872 -0.02872 -1.25923 D96 0.48493 -0.00060 0.00000 -0.03163 -0.03161 0.45332 D97 1.23262 0.00047 0.00000 0.02815 0.02814 1.26076 D98 -0.48412 0.00060 0.00000 0.03142 0.03141 -0.45272 Item Value Threshold Converged? Maximum Force 0.005766 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.118244 0.001800 NO RMS Displacement 0.027495 0.001200 NO Predicted change in Energy=-1.625968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822894 -0.367036 0.043997 2 6 0 -0.822294 -1.774090 0.045075 3 6 0 0.119606 -2.433510 0.819130 4 6 0 0.567863 -1.847371 2.141871 5 6 0 0.567724 -0.289116 2.140478 6 6 0 0.118365 0.294485 0.817017 7 1 0 -1.388669 0.172876 -0.712775 8 1 0 -1.387532 -2.315656 -0.710913 9 1 0 0.228564 -3.512557 0.720421 10 1 0 -0.122056 -2.209341 2.916769 11 1 0 -0.121523 0.074136 2.915374 12 1 0 0.226432 1.373451 0.716447 13 6 0 3.704193 -1.068829 1.045142 14 6 0 2.020341 -0.376236 -0.300342 15 6 0 2.020481 -1.763984 -0.299203 16 1 0 3.552096 -1.068033 2.132335 17 1 0 1.743783 0.280592 -1.107768 18 1 0 1.744348 -2.422046 -1.105780 19 1 0 4.777876 -1.068812 0.812692 20 1 0 1.550885 -2.249884 2.410336 21 1 0 1.550911 0.114098 2.407283 22 8 0 3.086621 0.079164 0.470624 23 8 0 3.087017 -2.217865 0.472363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407054 0.000000 3 C 2.399886 1.386064 0.000000 4 C 2.920047 2.516836 1.514640 0.000000 5 C 2.516967 2.920276 2.558357 1.558256 0.000000 6 C 1.386052 2.399946 2.727996 2.558288 1.514617 7 H 1.088260 2.164669 3.378590 4.007296 3.490266 8 H 2.164677 1.088258 2.150904 3.490163 4.007533 9 H 3.384880 2.140715 1.089017 2.215511 3.538666 10 H 3.483974 2.987709 2.123379 1.098852 2.183045 11 H 2.988538 3.485060 3.277296 2.183060 1.098853 12 H 2.140694 3.384905 3.809844 3.538659 2.215508 13 C 4.689278 4.688989 3.842226 3.412552 3.412499 14 C 2.864025 3.186516 3.016353 3.199739 2.841705 15 C 3.186539 2.863564 2.304834 2.841812 3.199653 16 H 4.898274 4.898006 3.920589 3.084332 3.084356 17 H 2.886835 3.483607 3.703679 4.058469 3.501254 18 H 3.483645 2.886514 2.518968 3.501658 4.058574 19 H 5.696666 5.696363 4.854062 4.482976 4.482891 20 H 3.844412 3.384201 2.148071 1.095637 2.209986 21 H 3.384015 3.844136 3.325833 2.210020 1.095638 22 O 3.957956 4.346868 3.903609 3.584515 3.044484 23 O 4.347007 3.957553 2.995376 3.044775 3.584622 6 7 8 9 10 6 C 0.000000 7 H 2.150861 0.000000 8 H 3.378629 2.488533 0.000000 9 H 3.809862 4.272225 2.468411 0.000000 10 H 3.276569 4.522483 3.843541 2.577839 0.000000 11 H 2.123489 3.844330 4.523698 4.219567 2.283477 12 H 1.089018 2.468320 4.272206 4.886010 4.218917 13 C 3.843023 5.528955 5.528470 4.261133 4.409528 14 C 2.305617 3.477495 3.942527 3.753522 4.277842 15 C 3.016834 3.942685 3.476838 2.703351 3.889895 16 H 3.921355 5.834866 5.834428 4.360627 3.926488 17 H 2.519320 3.159094 4.086947 4.475058 5.087044 18 H 3.704120 4.087036 3.158467 2.611862 4.439550 19 H 4.854857 6.472643 6.472113 5.164943 5.453189 20 H 3.326349 4.925907 4.287285 2.489716 1.748384 21 H 2.147946 4.287113 4.925575 4.212687 2.908051 22 O 2.996146 4.630058 5.210493 4.596884 4.638586 23 O 3.904303 5.210754 4.629394 3.147779 4.034023 11 12 13 14 15 11 H 0.000000 12 H 2.577707 0.000000 13 C 4.409109 4.262347 0.000000 14 C 3.889890 2.704325 2.263928 0.000000 15 C 4.277894 3.754152 2.263933 1.387748 0.000000 16 H 3.925962 4.361838 1.097781 2.956818 2.956784 17 H 4.439332 2.612366 3.209231 1.076961 2.215994 18 H 5.087443 4.475531 3.209152 2.215906 1.076969 19 H 5.452679 5.166193 1.098556 3.053277 3.053326 20 H 2.907419 4.213312 2.809873 3.328471 2.792530 21 H 1.748368 2.489808 2.809158 2.791419 3.327575 22 O 4.033487 3.149015 1.424554 1.392383 2.264174 23 O 4.638567 4.597834 1.424524 2.264170 1.392415 16 17 18 19 20 16 H 0.000000 17 H 3.948044 0.000000 18 H 3.947999 2.702638 0.000000 19 H 1.801109 3.835984 3.835892 0.000000 20 H 2.340706 4.337923 3.525640 3.789573 0.000000 21 H 2.340464 3.524273 4.337171 3.788838 2.363984 22 O 2.072200 2.082092 3.246967 2.072486 3.397857 23 O 2.072178 3.247057 2.082063 2.072475 2.473149 21 22 23 21 H 0.000000 22 O 2.471897 0.000000 23 O 3.397291 2.297030 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.103804 -0.702832 -0.716775 2 6 0 2.103362 0.704222 -0.716127 3 6 0 1.183062 1.363979 0.083212 4 6 0 0.771126 0.778300 1.417913 5 6 0 0.771085 -0.779955 1.417009 6 6 0 1.183997 -1.364017 0.081929 7 1 0 2.648603 -1.243038 -1.488578 8 1 0 2.647744 1.245495 -1.487474 9 1 0 1.071541 2.443006 -0.012820 10 1 0 1.482030 1.140444 2.173521 11 1 0 1.481252 -1.143033 2.172864 12 1 0 1.073120 -2.443004 -0.015303 13 6 0 -2.394120 -0.000275 0.407690 14 6 0 -0.747790 -0.693457 -0.983161 15 6 0 -0.747773 0.694291 -0.982459 16 1 0 -2.212320 -0.000744 1.490313 17 1 0 -0.493497 -1.350567 -1.797647 18 1 0 -0.493761 1.352071 -1.796501 19 1 0 -3.473762 -0.000258 0.204716 20 1 0 -0.204142 1.180995 1.713057 21 1 0 -0.204466 -1.182988 1.710754 22 8 0 -1.792609 -1.148509 -0.183154 23 8 0 -1.792748 1.148520 -0.182132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097541 1.0248010 0.9593890 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1177235988 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\Exo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000130 -0.005304 0.000029 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546570 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001318046 -0.000249611 0.000000050 2 6 -0.001323876 0.000252797 -0.000003719 3 6 0.000992703 -0.000062939 -0.000512987 4 6 -0.000470339 0.000037773 0.000450243 5 6 -0.000471496 -0.000034667 0.000446130 6 6 0.000990185 0.000055403 -0.000512981 7 1 -0.000001296 -0.000008890 -0.000053808 8 1 -0.000002095 0.000009102 -0.000053419 9 1 -0.000298990 -0.000082182 0.000329964 10 1 0.000007037 0.000012206 0.000043217 11 1 0.000002998 -0.000012913 0.000040596 12 1 -0.000295497 0.000081826 0.000328883 13 6 0.000131891 -0.000000297 -0.000640994 14 6 -0.000532859 0.001381797 0.001105704 15 6 -0.000535528 -0.001378208 0.001111105 16 1 0.000256213 0.000002938 0.000345781 17 1 0.000291730 -0.000358273 -0.000552608 18 1 0.000289116 0.000356499 -0.000553297 19 1 0.000049688 0.000000627 0.000215773 20 1 -0.000232064 -0.000224581 -0.000414452 21 1 -0.000234109 0.000222468 -0.000405789 22 8 0.001351345 -0.000041912 -0.000357316 23 8 0.001353291 0.000041036 -0.000356076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381797 RMS 0.000543414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015913 RMS 0.000249049 Search for a saddle point. Step number 3 out of a maximum of 138 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 --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09355 0.11190 Eigenvalues --- 0.11771 0.12154 0.12715 0.15482 0.16227 Eigenvalues --- 0.16912 0.18887 0.23044 0.23907 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29815 0.30385 Eigenvalues --- 0.30984 0.32070 0.33288 0.33978 0.35164 Eigenvalues --- 0.35185 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40701 0.40981 0.43199 Eigenvectors required to have negative eigenvalues: R8 R16 D85 D87 D91 1 0.55826 0.55792 0.18003 -0.17991 -0.14545 D94 R21 D83 D81 D11 1 0.14540 -0.13252 0.11204 -0.11197 -0.10536 RFO step: Lambda0=3.122610454D-06 Lambda=-2.24066437D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855802 RMS(Int)= 0.00007566 Iteration 2 RMS(Cart)= 0.00006763 RMS(Int)= 0.00004292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R2 2.61926 0.00101 0.00000 0.00052 0.00051 2.61977 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61928 0.00102 0.00000 0.00041 0.00041 2.61969 R5 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R6 2.86226 0.00009 0.00000 0.00069 0.00066 2.86291 R7 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R8 4.35550 0.00064 0.00000 0.02461 0.02464 4.38014 R9 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R10 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R11 2.07045 0.00016 0.00000 -0.00018 -0.00023 2.07022 R12 2.86221 0.00009 0.00000 0.00079 0.00076 2.86297 R13 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R14 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07020 R15 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35698 0.00064 0.00000 0.02222 0.02225 4.37923 R17 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R18 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 R19 2.69202 -0.00013 0.00000 0.00075 0.00071 2.69273 R20 2.69196 -0.00013 0.00000 0.00084 0.00080 2.69276 R21 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R22 2.03516 0.00012 0.00000 0.00060 0.00060 2.03576 R23 2.63122 0.00053 0.00000 0.00114 0.00121 2.63243 R24 2.03518 0.00012 0.00000 0.00056 0.00056 2.03573 R25 2.63128 0.00053 0.00000 0.00093 0.00099 2.63228 R26 4.42329 0.00052 0.00000 0.00016 0.00015 4.42344 R27 4.42284 0.00052 0.00000 0.00065 0.00063 4.42347 A1 2.06753 -0.00010 0.00000 0.00018 0.00017 2.06770 A2 2.09079 0.00001 0.00000 -0.00063 -0.00063 2.09016 A3 2.09914 0.00007 0.00000 0.00014 0.00014 2.09927 A4 2.06743 -0.00011 0.00000 0.00035 0.00035 2.06778 A5 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A6 2.09919 0.00008 0.00000 0.00005 0.00005 2.09924 A7 2.09984 -0.00011 0.00000 -0.00045 -0.00045 2.09939 A8 2.08147 -0.00005 0.00000 -0.00066 -0.00069 2.08078 A9 1.72266 0.00058 0.00000 0.00418 0.00419 1.72685 A10 2.01860 0.00000 0.00000 -0.00178 -0.00177 2.01683 A11 1.63809 -0.00025 0.00000 -0.00399 -0.00400 1.63409 A12 1.73284 0.00002 0.00000 0.00639 0.00638 1.73922 A13 1.96728 0.00007 0.00000 0.00046 0.00047 1.96775 A14 1.87817 -0.00003 0.00000 0.00169 0.00170 1.87987 A15 1.91489 0.00000 0.00000 -0.00499 -0.00501 1.90988 A16 1.90708 0.00000 0.00000 0.00005 0.00004 1.90712 A17 1.94731 -0.00006 0.00000 0.00254 0.00255 1.94985 A18 1.84368 0.00003 0.00000 0.00025 0.00026 1.84394 A19 1.96722 0.00007 0.00000 0.00053 0.00054 1.96776 A20 1.90710 0.00000 0.00000 0.00004 0.00003 1.90713 A21 1.94735 -0.00006 0.00000 0.00250 0.00250 1.94986 A22 1.87834 -0.00003 0.00000 0.00149 0.00150 1.87985 A23 1.91475 0.00000 0.00000 -0.00487 -0.00490 1.90985 A24 1.84365 0.00003 0.00000 0.00031 0.00032 1.84397 A25 2.10006 -0.00011 0.00000 -0.00077 -0.00077 2.09929 A26 2.08145 -0.00005 0.00000 -0.00068 -0.00071 2.08074 A27 1.72246 0.00058 0.00000 0.00460 0.00462 1.72708 A28 2.01863 0.00000 0.00000 -0.00188 -0.00187 2.01676 A29 1.63747 -0.00025 0.00000 -0.00326 -0.00328 1.63420 A30 1.73312 0.00002 0.00000 0.00625 0.00624 1.73936 A31 1.92300 0.00018 0.00000 -0.00303 -0.00310 1.91990 A32 1.91639 -0.00023 0.00000 0.00261 0.00272 1.91911 A33 1.91640 -0.00023 0.00000 0.00256 0.00267 1.91907 A34 1.91597 -0.00005 0.00000 -0.00018 -0.00015 1.91582 A35 1.91599 -0.00005 0.00000 -0.00024 -0.00021 1.91577 A36 1.87552 0.00038 0.00000 -0.00165 -0.00188 1.87364 A37 1.86564 -0.00010 0.00000 -0.00121 -0.00121 1.86443 A38 1.54487 0.00016 0.00000 0.00037 0.00034 1.54520 A39 1.84237 0.00054 0.00000 0.01947 0.01951 1.86188 A40 2.22753 -0.00024 0.00000 -0.00815 -0.00815 2.21938 A41 1.90343 -0.00017 0.00000 -0.00089 -0.00100 1.90243 A42 1.99578 0.00010 0.00000 -0.00088 -0.00095 1.99482 A43 1.86586 -0.00010 0.00000 -0.00168 -0.00168 1.86418 A44 1.54523 0.00015 0.00000 -0.00039 -0.00043 1.54480 A45 1.84228 0.00054 0.00000 0.01944 0.01948 1.86176 A46 2.22735 -0.00024 0.00000 -0.00777 -0.00777 2.21958 A47 1.90339 -0.00017 0.00000 -0.00071 -0.00082 1.90257 A48 1.99568 0.00010 0.00000 -0.00067 -0.00073 1.99495 A49 1.80875 0.00013 0.00000 0.01391 0.01387 1.82261 A50 1.80819 0.00013 0.00000 0.01437 0.01433 1.82252 A51 1.05876 -0.00018 0.00000 0.00249 0.00248 1.06124 A52 2.15614 0.00021 0.00000 -0.00131 -0.00134 2.15480 A53 2.15651 0.00021 0.00000 -0.00170 -0.00173 2.15478 A54 1.86683 -0.00004 0.00000 -0.00113 -0.00135 1.86548 A55 1.86683 -0.00004 0.00000 -0.00116 -0.00138 1.86545 D1 -0.00002 0.00000 0.00000 0.00024 0.00024 0.00021 D2 -2.90049 0.00009 0.00000 0.00139 0.00139 -2.89910 D3 2.90056 -0.00009 0.00000 -0.00121 -0.00121 2.89935 D4 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00004 D5 -0.59904 -0.00025 0.00000 0.00007 0.00007 -0.59897 D6 2.98735 0.00015 0.00000 0.00895 0.00894 2.99630 D7 1.14003 -0.00022 0.00000 -0.00115 -0.00115 1.13888 D8 2.78475 -0.00015 0.00000 0.00163 0.00163 2.78638 D9 0.08796 0.00025 0.00000 0.01051 0.01051 0.09846 D10 -1.75936 -0.00012 0.00000 0.00041 0.00041 -1.75895 D11 0.59945 0.00025 0.00000 -0.00083 -0.00083 0.59862 D12 -2.98754 -0.00015 0.00000 -0.00857 -0.00857 -2.99611 D13 -1.14042 0.00022 0.00000 0.00143 0.00143 -1.13899 D14 -2.78446 0.00015 0.00000 -0.00209 -0.00210 -2.78656 D15 -0.08827 -0.00025 0.00000 -0.00983 -0.00983 -0.09810 D16 1.75885 0.00012 0.00000 0.00017 0.00017 1.75902 D17 -0.56816 -0.00029 0.00000 0.00111 0.00111 -0.56704 D18 1.53575 -0.00027 0.00000 0.00260 0.00260 1.53835 D19 -2.74966 -0.00025 0.00000 0.00125 0.00126 -2.74840 D20 3.00354 0.00011 0.00000 0.00833 0.00833 3.01187 D21 -1.17574 0.00013 0.00000 0.00982 0.00982 -1.16592 D22 0.82204 0.00014 0.00000 0.00846 0.00847 0.83051 D23 1.21937 0.00022 0.00000 0.00348 0.00349 1.22286 D24 -2.95991 0.00023 0.00000 0.00497 0.00498 -2.95493 D25 -0.96213 0.00025 0.00000 0.00362 0.00364 -0.95849 D26 0.98831 -0.00011 0.00000 -0.00194 -0.00194 0.98637 D27 -1.26455 0.00010 0.00000 0.00685 0.00685 -1.25770 D28 3.01340 -0.00010 0.00000 0.00569 0.00568 3.01907 D29 -1.13174 -0.00004 0.00000 -0.00132 -0.00131 -1.13305 D30 2.89858 0.00017 0.00000 0.00747 0.00748 2.90606 D31 0.89334 -0.00003 0.00000 0.00631 0.00631 0.89965 D32 3.11304 0.00001 0.00000 0.00036 0.00038 3.11342 D33 0.86018 0.00022 0.00000 0.00915 0.00917 0.86935 D34 -1.14506 0.00002 0.00000 0.00800 0.00800 -1.13706 D35 0.00075 0.00000 0.00000 -0.00085 -0.00085 -0.00010 D36 2.08820 0.00000 0.00000 0.00139 0.00141 2.08961 D37 -2.16277 0.00000 0.00000 0.00327 0.00329 -2.15947 D38 -2.08651 0.00000 0.00000 -0.00331 -0.00332 -2.08983 D39 0.00095 0.00000 0.00000 -0.00107 -0.00107 -0.00012 D40 2.03316 0.00000 0.00000 0.00081 0.00082 2.03398 D41 2.16447 0.00000 0.00000 -0.00514 -0.00516 2.15931 D42 -2.03126 0.00000 0.00000 -0.00289 -0.00291 -2.03417 D43 0.00095 0.00000 0.00000 -0.00102 -0.00102 -0.00007 D44 1.77396 0.00016 0.00000 0.00553 0.00549 1.77945 D45 -0.41902 0.00011 0.00000 0.00679 0.00677 -0.41225 D46 -2.48947 0.00013 0.00000 0.00522 0.00520 -2.48427 D47 0.56694 0.00029 0.00000 0.00036 0.00036 0.56730 D48 -3.00420 -0.00011 0.00000 -0.00794 -0.00794 -3.01213 D49 -1.22002 -0.00022 0.00000 -0.00290 -0.00291 -1.22293 D50 -1.53708 0.00027 0.00000 -0.00103 -0.00103 -1.53810 D51 1.17498 -0.00012 0.00000 -0.00932 -0.00932 1.16565 D52 2.95915 -0.00023 0.00000 -0.00428 -0.00429 2.95486 D53 2.74835 0.00026 0.00000 0.00030 0.00029 2.74864 D54 -0.82279 -0.00014 0.00000 -0.00800 -0.00800 -0.83079 D55 0.96139 -0.00025 0.00000 -0.00295 -0.00297 0.95842 D56 0.41764 -0.00011 0.00000 -0.00531 -0.00529 0.41235 D57 -1.77519 -0.00015 0.00000 -0.00419 -0.00415 -1.77934 D58 2.48812 -0.00013 0.00000 -0.00373 -0.00371 2.48440 D59 -0.98790 0.00011 0.00000 0.00162 0.00162 -0.98628 D60 1.26497 -0.00010 0.00000 -0.00719 -0.00720 1.25778 D61 -3.01296 0.00010 0.00000 -0.00605 -0.00603 -3.01899 D62 1.13222 0.00004 0.00000 0.00090 0.00089 1.13311 D63 -2.89809 -0.00017 0.00000 -0.00791 -0.00793 -2.90602 D64 -0.89285 0.00003 0.00000 -0.00676 -0.00676 -0.89960 D65 -3.11263 -0.00001 0.00000 -0.00075 -0.00077 -3.11339 D66 -0.85976 -0.00022 0.00000 -0.00956 -0.00959 -0.86934 D67 1.14549 -0.00002 0.00000 -0.00841 -0.00841 1.13707 D68 -2.59534 -0.00007 0.00000 0.00351 0.00358 -2.59176 D69 2.59506 0.00007 0.00000 -0.00324 -0.00330 2.59176 D70 1.57550 0.00002 0.00000 0.00400 0.00400 1.57949 D71 0.48272 0.00017 0.00000 -0.00275 -0.00289 0.47983 D72 -0.48297 -0.00017 0.00000 0.00292 0.00305 -0.47992 D73 -1.57575 -0.00002 0.00000 -0.00383 -0.00383 -1.57958 D74 -1.96263 0.00043 0.00000 0.03471 0.03467 -1.92796 D75 2.20398 0.00038 0.00000 0.03692 0.03687 2.24085 D76 0.12105 0.00025 0.00000 0.03829 0.03831 0.15935 D77 1.96253 -0.00043 0.00000 -0.03449 -0.03445 1.92808 D78 -2.20406 -0.00038 0.00000 -0.03677 -0.03672 -2.24078 D79 -0.12114 -0.00025 0.00000 -0.03810 -0.03812 -0.15926 D80 -0.00017 0.00000 0.00000 0.00013 0.00012 -0.00005 D81 1.77247 0.00001 0.00000 -0.00545 -0.00546 1.76701 D82 -1.98413 -0.00049 0.00000 -0.02129 -0.02130 -2.00543 D83 -1.77223 -0.00001 0.00000 0.00446 0.00447 -1.76776 D84 0.00041 0.00000 0.00000 -0.00112 -0.00111 -0.00070 D85 2.52699 -0.00050 0.00000 -0.01695 -0.01695 2.51004 D86 1.98380 0.00049 0.00000 0.02173 0.02174 2.00554 D87 -2.52674 0.00050 0.00000 0.01615 0.01615 -2.51059 D88 -0.00016 0.00000 0.00000 0.00031 0.00031 0.00015 D89 1.92356 -0.00006 0.00000 -0.01605 -0.01600 1.90756 D90 -0.07555 -0.00013 0.00000 -0.02411 -0.02412 -0.09967 D91 -2.69220 0.00041 0.00000 -0.00653 -0.00650 -2.69870 D92 -1.92349 0.00006 0.00000 0.01602 0.01597 -1.90752 D93 0.07581 0.00013 0.00000 0.02361 0.02362 0.09943 D94 2.69193 -0.00041 0.00000 0.00732 0.00728 2.69922 D95 -1.25923 -0.00019 0.00000 -0.01672 -0.01674 -1.27596 D96 0.45332 -0.00014 0.00000 -0.00708 -0.00705 0.44627 D97 1.26076 0.00019 0.00000 0.01530 0.01531 1.27607 D98 -0.45272 0.00014 0.00000 0.00643 0.00641 -0.44631 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043395 0.001800 NO RMS Displacement 0.008544 0.001200 NO Predicted change in Energy=-1.123229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830230 -0.366446 0.046320 2 6 0 -0.829900 -1.774497 0.047521 3 6 0 0.112525 -2.434559 0.820779 4 6 0 0.562701 -1.847598 2.142903 5 6 0 0.562396 -0.289174 2.141527 6 6 0 0.112118 0.295302 0.818305 7 1 0 -1.395886 0.172939 -0.710990 8 1 0 -1.395277 -2.315431 -0.708897 9 1 0 0.214805 -3.514767 0.727167 10 1 0 -0.124141 -2.209710 2.920561 11 1 0 -0.124674 0.074050 2.918455 12 1 0 0.213781 1.375421 0.722976 13 6 0 3.715959 -1.068599 1.042109 14 6 0 2.028681 -0.375639 -0.298353 15 6 0 2.029137 -1.764470 -0.297302 16 1 0 3.545808 -1.067801 2.127577 17 1 0 1.749548 0.274394 -1.110803 18 1 0 1.749907 -2.416080 -1.108431 19 1 0 4.793535 -1.068547 0.830823 20 1 0 1.546199 -2.252563 2.405366 21 1 0 1.545708 0.116637 2.403338 22 8 0 3.109458 0.078832 0.453901 23 8 0 3.109980 -2.217259 0.455720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408051 0.000000 3 C 2.401180 1.386281 0.000000 4 C 2.920570 2.517003 1.514989 0.000000 5 C 2.516996 2.920536 2.559186 1.558425 0.000000 6 C 1.386323 2.401161 2.729863 2.559220 1.515018 7 H 1.088311 2.165222 3.379448 4.007909 3.490740 8 H 2.165219 1.088315 2.151178 3.490746 4.007881 9 H 3.386381 2.140530 1.089070 2.214676 3.539164 10 H 3.486752 2.990295 2.125006 1.098921 2.183274 11 H 2.990151 3.486650 3.278662 2.183277 1.098916 12 H 2.140542 3.386368 3.812580 3.539179 2.214655 13 C 4.706639 4.706626 3.859996 3.429522 3.429457 14 C 2.879629 3.201237 3.027089 3.205541 2.847890 15 C 3.201332 2.879774 2.317871 2.848148 3.205575 16 H 4.896247 4.896210 3.919589 3.083382 3.083374 17 H 2.899114 3.491879 3.708002 4.061780 3.507789 18 H 3.491642 2.898838 2.530458 3.507678 4.061544 19 H 5.721462 5.721447 4.876264 4.497603 4.497544 20 H 3.843169 3.381394 2.144635 1.095515 2.211871 21 H 3.381418 3.843147 3.326726 2.211866 1.095505 22 O 3.985667 4.372473 3.928530 3.612456 3.077504 23 O 4.372457 3.985640 3.027413 3.077640 3.612428 6 7 8 9 10 6 C 0.000000 7 H 2.151230 0.000000 8 H 3.379425 2.488371 0.000000 9 H 3.812542 4.273382 2.468410 0.000000 10 H 3.278778 4.525761 3.847067 2.574691 0.000000 11 H 2.125007 3.846898 4.525675 4.218601 2.283761 12 H 1.089072 2.468450 4.273373 4.890190 4.218617 13 C 3.859790 5.544883 5.544848 4.282639 4.424599 14 C 2.317391 3.492688 3.956618 3.767753 4.284841 15 C 3.026913 3.956700 3.492789 2.721190 3.897369 16 H 3.919498 5.832429 5.832365 4.363985 3.924449 17 H 2.530428 3.172364 4.093732 4.482332 5.092482 18 H 3.707595 4.093531 3.172056 2.633072 4.448306 19 H 4.876054 6.498262 6.498219 5.192254 5.463771 20 H 3.326705 4.924489 4.284257 2.486386 1.748513 21 H 2.144629 4.284295 4.924465 4.215204 2.909949 22 O 3.027160 4.654455 5.232326 4.622515 4.666690 23 O 3.928308 5.232312 4.654386 3.184219 4.066330 11 12 13 14 15 11 H 0.000000 12 H 2.574538 0.000000 13 C 4.424566 4.282561 0.000000 14 C 3.897052 2.720880 2.263612 0.000000 15 C 4.284875 3.767678 2.263543 1.388831 0.000000 16 H 3.924506 4.364016 1.098723 2.943789 2.943752 17 H 4.448344 2.633170 3.210207 1.077280 2.212898 18 H 5.092212 4.482100 3.210279 2.212994 1.077263 19 H 5.463746 5.192182 1.098095 3.065873 3.065758 20 H 2.910018 4.215216 2.822782 3.326519 2.788526 21 H 1.748524 2.486400 2.822714 2.788321 3.326518 22 O 4.066161 3.184100 1.424932 1.393022 2.264766 23 O 4.666706 4.622417 1.424949 2.264817 1.392940 16 17 18 19 20 16 H 0.000000 17 H 3.938926 0.000000 18 H 3.938891 2.690475 0.000000 19 H 1.799554 3.852176 3.852301 0.000000 20 H 2.340783 4.334778 3.523493 3.798193 0.000000 21 H 2.340798 3.523581 4.334614 3.798137 2.369201 22 O 2.075176 2.082282 3.242507 2.072357 3.418684 23 O 2.075163 3.242391 2.082282 2.072341 2.499555 21 22 23 21 H 0.000000 22 O 2.499409 0.000000 23 O 3.418659 2.296092 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.110564 -0.704135 -0.723579 2 6 0 2.110588 0.703917 -0.723696 3 6 0 1.194182 1.364942 0.079436 4 6 0 0.787485 0.779332 1.416167 5 6 0 0.787396 -0.779093 1.416251 6 6 0 1.193897 -1.364921 0.079524 7 1 0 2.650954 -1.244371 -1.498527 8 1 0 2.650970 1.244000 -1.498762 9 1 0 1.089127 2.445087 -0.011790 10 1 0 1.499546 1.141996 2.170535 11 1 0 1.499500 -1.141765 2.170567 12 1 0 1.088921 -2.445102 -0.011400 13 6 0 -2.400358 0.000106 0.420132 14 6 0 -0.758113 -0.694537 -0.974299 15 6 0 -0.758223 0.694294 -0.974544 16 1 0 -2.194694 0.000279 1.499435 17 1 0 -0.505924 -1.345400 -1.794855 18 1 0 -0.505605 1.345075 -1.795010 19 1 0 -3.484285 0.000129 0.244306 20 1 0 -0.186784 1.184792 1.710367 21 1 0 -0.186890 -1.184408 1.710559 22 8 0 -1.813735 -1.148030 -0.186571 23 8 0 -1.813683 1.148062 -0.186901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093615 1.0139462 0.9497345 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6374865645 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\Exo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000313 -0.002107 0.000062 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665603 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051450 0.000066776 0.000007109 2 6 0.000028792 -0.000061889 0.000006346 3 6 -0.000340691 0.000040085 -0.000030514 4 6 0.000001612 0.000015464 0.000018687 5 6 -0.000000373 -0.000012458 0.000010885 6 6 -0.000363762 -0.000051430 -0.000020941 7 1 -0.000015219 0.000007725 0.000024021 8 1 -0.000016673 -0.000006929 0.000025453 9 1 0.000030808 0.000005428 0.000014514 10 1 -0.000023351 0.000003366 -0.000048745 11 1 -0.000023712 -0.000003324 -0.000047704 12 1 0.000038510 -0.000006752 0.000008569 13 6 0.000089600 0.000001001 -0.000596393 14 6 0.000302203 -0.000243172 0.000046908 15 6 0.000262898 0.000243650 0.000059826 16 1 -0.000193744 0.000000209 -0.000109727 17 1 -0.000056144 0.000007199 0.000050586 18 1 -0.000046294 -0.000006159 0.000041693 19 1 -0.000069732 0.000001984 -0.000028588 20 1 0.000007496 0.000089512 0.000074039 21 1 0.000011214 -0.000088614 0.000079214 22 8 0.000156927 -0.000157571 0.000207064 23 8 0.000168185 0.000155898 0.000207697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596393 RMS 0.000132227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321535 RMS 0.000061620 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12149 0.12712 0.15476 0.16220 Eigenvalues --- 0.16905 0.18874 0.22983 0.23904 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29811 0.30385 Eigenvalues --- 0.30983 0.32067 0.33282 0.33972 0.35164 Eigenvalues --- 0.35185 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40699 0.40973 0.43200 Eigenvectors required to have negative eigenvalues: R8 R16 D87 D85 D94 1 0.56391 0.56286 -0.17300 0.17293 0.14702 D91 R21 D81 D83 D11 1 -0.14692 -0.13288 -0.11396 0.11381 -0.10530 RFO step: Lambda0=2.373955622D-06 Lambda=-7.94304076D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186340 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R2 2.61977 -0.00007 0.00000 0.00031 0.00031 2.62008 R3 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R4 2.61969 -0.00006 0.00000 0.00054 0.00054 2.62024 R5 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05658 R6 2.86291 -0.00003 0.00000 0.00035 0.00035 2.86326 R7 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R8 4.38014 0.00023 0.00000 -0.00412 -0.00412 4.37602 R9 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R10 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R11 2.07022 0.00002 0.00000 0.00000 0.00000 2.07022 R12 2.86297 -0.00004 0.00000 0.00018 0.00018 2.86315 R13 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R14 2.07020 0.00002 0.00000 0.00005 0.00005 2.07025 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R16 4.37923 0.00024 0.00000 -0.00063 -0.00063 4.37860 R17 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R18 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R19 2.69273 -0.00032 0.00000 -0.00106 -0.00106 2.69167 R20 2.69276 -0.00032 0.00000 -0.00117 -0.00117 2.69159 R21 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R22 2.03576 -0.00002 0.00000 -0.00002 -0.00002 2.03574 R23 2.63243 -0.00001 0.00000 -0.00038 -0.00038 2.63205 R24 2.03573 -0.00002 0.00000 0.00007 0.00007 2.03580 R25 2.63228 -0.00001 0.00000 0.00004 0.00004 2.63232 R26 4.42344 0.00003 0.00000 0.01155 0.01155 4.43499 R27 4.42347 0.00003 0.00000 0.01162 0.01162 4.43509 A1 2.06770 -0.00002 0.00000 -0.00009 -0.00009 2.06761 A2 2.09016 0.00002 0.00000 0.00028 0.00028 2.09044 A3 2.09927 0.00000 0.00000 0.00003 0.00003 2.09930 A4 2.06778 -0.00003 0.00000 -0.00035 -0.00035 2.06743 A5 2.09016 0.00002 0.00000 0.00031 0.00031 2.09047 A6 2.09924 0.00001 0.00000 0.00014 0.00014 2.09939 A7 2.09939 0.00002 0.00000 -0.00050 -0.00050 2.09889 A8 2.08078 -0.00001 0.00000 -0.00012 -0.00012 2.08066 A9 1.72685 0.00007 0.00000 0.00082 0.00082 1.72767 A10 2.01683 -0.00001 0.00000 -0.00050 -0.00050 2.01633 A11 1.63409 -0.00007 0.00000 0.00117 0.00117 1.63527 A12 1.73922 -0.00002 0.00000 0.00054 0.00054 1.73975 A13 1.96775 0.00000 0.00000 -0.00015 -0.00015 1.96760 A14 1.87987 -0.00001 0.00000 -0.00026 -0.00026 1.87962 A15 1.90988 0.00000 0.00000 0.00059 0.00059 1.91047 A16 1.90712 -0.00001 0.00000 0.00028 0.00028 1.90740 A17 1.94985 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A18 1.84394 0.00003 0.00000 0.00041 0.00041 1.84435 A19 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96757 A20 1.90713 -0.00001 0.00000 0.00025 0.00025 1.90738 A21 1.94986 -0.00001 0.00000 -0.00081 -0.00081 1.94904 A22 1.87985 -0.00001 0.00000 -0.00015 -0.00015 1.87969 A23 1.90985 0.00000 0.00000 0.00063 0.00063 1.91049 A24 1.84397 0.00003 0.00000 0.00032 0.00032 1.84429 A25 2.09929 0.00002 0.00000 -0.00015 -0.00015 2.09914 A26 2.08074 -0.00001 0.00000 0.00003 0.00003 2.08077 A27 1.72708 0.00007 0.00000 0.00009 0.00009 1.72716 A28 2.01676 -0.00001 0.00000 -0.00031 -0.00031 2.01644 A29 1.63420 -0.00006 0.00000 0.00051 0.00051 1.63471 A30 1.73936 -0.00002 0.00000 0.00040 0.00040 1.73975 A31 1.91990 0.00011 0.00000 0.00078 0.00078 1.92068 A32 1.91911 -0.00013 0.00000 -0.00116 -0.00116 1.91795 A33 1.91907 -0.00013 0.00000 -0.00104 -0.00104 1.91804 A34 1.91582 -0.00001 0.00000 0.00032 0.00032 1.91614 A35 1.91577 -0.00001 0.00000 0.00043 0.00043 1.91620 A36 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A37 1.86443 -0.00002 0.00000 -0.00046 -0.00046 1.86397 A38 1.54520 -0.00007 0.00000 -0.00094 -0.00094 1.54426 A39 1.86188 0.00011 0.00000 0.00289 0.00289 1.86476 A40 2.21938 0.00003 0.00000 -0.00070 -0.00070 2.21868 A41 1.90243 -0.00001 0.00000 -0.00005 -0.00005 1.90237 A42 1.99482 -0.00001 0.00000 0.00004 0.00004 1.99486 A43 1.86418 -0.00001 0.00000 0.00036 0.00036 1.86454 A44 1.54480 -0.00007 0.00000 0.00029 0.00029 1.54509 A45 1.86176 0.00011 0.00000 0.00314 0.00314 1.86489 A46 2.21958 0.00003 0.00000 -0.00133 -0.00133 2.21826 A47 1.90257 -0.00002 0.00000 -0.00047 -0.00047 1.90210 A48 1.99495 -0.00001 0.00000 -0.00035 -0.00036 1.99459 A49 1.82261 0.00011 0.00000 0.00112 0.00111 1.82373 A50 1.82252 0.00011 0.00000 0.00110 0.00110 1.82362 A51 1.06124 -0.00005 0.00000 -0.00400 -0.00399 1.05725 A52 2.15480 0.00002 0.00000 0.00099 0.00098 2.15579 A53 2.15478 0.00002 0.00000 0.00109 0.00108 2.15587 A54 1.86548 -0.00006 0.00000 -0.00005 -0.00005 1.86543 A55 1.86545 -0.00006 0.00000 0.00002 0.00003 1.86548 D1 0.00021 0.00000 0.00000 -0.00055 -0.00055 -0.00033 D2 -2.89910 -0.00001 0.00000 -0.00105 -0.00105 -2.90014 D3 2.89935 0.00001 0.00000 0.00046 0.00046 2.89981 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -0.59897 0.00001 0.00000 -0.00079 -0.00079 -0.59976 D6 2.99630 0.00000 0.00000 0.00036 0.00036 2.99666 D7 1.13888 -0.00002 0.00000 -0.00017 -0.00017 1.13870 D8 2.78638 0.00000 0.00000 -0.00184 -0.00184 2.78454 D9 0.09846 -0.00001 0.00000 -0.00069 -0.00069 0.09778 D10 -1.75895 -0.00003 0.00000 -0.00122 -0.00122 -1.76018 D11 0.59862 -0.00001 0.00000 0.00191 0.00191 0.60052 D12 -2.99611 0.00000 0.00000 -0.00099 -0.00099 -2.99710 D13 -1.13899 0.00002 0.00000 0.00013 0.00013 -1.13886 D14 -2.78656 0.00000 0.00000 0.00243 0.00243 -2.78412 D15 -0.09810 0.00001 0.00000 -0.00046 -0.00046 -0.09856 D16 1.75902 0.00003 0.00000 0.00066 0.00066 1.75968 D17 -0.56704 0.00000 0.00000 -0.00194 -0.00194 -0.56898 D18 1.53835 -0.00002 0.00000 -0.00186 -0.00186 1.53650 D19 -2.74840 0.00001 0.00000 -0.00121 -0.00121 -2.74960 D20 3.01187 -0.00001 0.00000 0.00076 0.00076 3.01263 D21 -1.16592 -0.00002 0.00000 0.00084 0.00084 -1.16508 D22 0.83051 0.00001 0.00000 0.00149 0.00149 0.83200 D23 1.22286 0.00005 0.00000 -0.00035 -0.00035 1.22251 D24 -2.95493 0.00003 0.00000 -0.00027 -0.00027 -2.95519 D25 -0.95849 0.00006 0.00000 0.00038 0.00038 -0.95811 D26 0.98637 0.00000 0.00000 0.00007 0.00007 0.98644 D27 -1.25770 0.00000 0.00000 0.00130 0.00130 -1.25640 D28 3.01907 0.00002 0.00000 0.00123 0.00124 3.02031 D29 -1.13305 -0.00002 0.00000 0.00018 0.00018 -1.13287 D30 2.90606 -0.00002 0.00000 0.00141 0.00141 2.90747 D31 0.89965 0.00000 0.00000 0.00134 0.00134 0.90099 D32 3.11342 0.00001 0.00000 0.00035 0.00035 3.11378 D33 0.86935 0.00001 0.00000 0.00158 0.00158 0.87094 D34 -1.13706 0.00003 0.00000 0.00151 0.00151 -1.13554 D35 -0.00010 0.00000 0.00000 0.00066 0.00066 0.00056 D36 2.08961 -0.00001 0.00000 0.00052 0.00052 2.09013 D37 -2.15947 0.00001 0.00000 0.00058 0.00058 -2.15889 D38 -2.08983 0.00001 0.00000 0.00089 0.00089 -2.08895 D39 -0.00012 0.00000 0.00000 0.00074 0.00074 0.00062 D40 2.03398 0.00002 0.00000 0.00081 0.00081 2.03479 D41 2.15931 -0.00001 0.00000 0.00069 0.00069 2.16000 D42 -2.03417 -0.00002 0.00000 0.00055 0.00055 -2.03362 D43 -0.00007 0.00000 0.00000 0.00062 0.00062 0.00055 D44 1.77945 -0.00005 0.00000 -0.00585 -0.00585 1.77359 D45 -0.41225 -0.00004 0.00000 -0.00551 -0.00551 -0.41776 D46 -2.48427 -0.00004 0.00000 -0.00565 -0.00565 -2.48992 D47 0.56730 0.00000 0.00000 0.00064 0.00064 0.56794 D48 -3.01213 0.00001 0.00000 -0.00039 -0.00039 -3.01252 D49 -1.22293 -0.00005 0.00000 0.00026 0.00026 -1.22267 D50 -1.53810 0.00002 0.00000 0.00055 0.00055 -1.53755 D51 1.16565 0.00003 0.00000 -0.00048 -0.00048 1.16518 D52 2.95486 -0.00003 0.00000 0.00017 0.00017 2.95503 D53 2.74864 -0.00001 0.00000 -0.00006 -0.00006 2.74857 D54 -0.83079 0.00000 0.00000 -0.00109 -0.00109 -0.83188 D55 0.95842 -0.00006 0.00000 -0.00045 -0.00045 0.95797 D56 0.41235 0.00004 0.00000 0.00454 0.00454 0.41689 D57 -1.77934 0.00005 0.00000 0.00489 0.00489 -1.77445 D58 2.48440 0.00004 0.00000 0.00459 0.00459 2.48900 D59 -0.98628 0.00000 0.00000 -0.00003 -0.00003 -0.98631 D60 1.25778 0.00000 0.00000 -0.00122 -0.00122 1.25656 D61 -3.01899 -0.00002 0.00000 -0.00115 -0.00116 -3.02015 D62 1.13311 0.00002 0.00000 -0.00006 -0.00006 1.13306 D63 -2.90602 0.00002 0.00000 -0.00124 -0.00125 -2.90727 D64 -0.89960 0.00000 0.00000 -0.00118 -0.00118 -0.90079 D65 -3.11339 -0.00001 0.00000 -0.00020 -0.00020 -3.11360 D66 -0.86934 -0.00001 0.00000 -0.00139 -0.00139 -0.87073 D67 1.13707 -0.00003 0.00000 -0.00133 -0.00133 1.13575 D68 -2.59176 -0.00001 0.00000 -0.00196 -0.00196 -2.59373 D69 2.59176 0.00001 0.00000 0.00186 0.00186 2.59362 D70 1.57949 0.00001 0.00000 -0.00211 -0.00211 1.57738 D71 0.47983 0.00003 0.00000 0.00171 0.00171 0.48154 D72 -0.47992 -0.00003 0.00000 -0.00160 -0.00160 -0.48152 D73 -1.57958 -0.00002 0.00000 0.00223 0.00222 -1.57735 D74 -1.92796 0.00007 0.00000 0.00076 0.00076 -1.92720 D75 2.24085 0.00002 0.00000 0.00033 0.00033 2.24118 D76 0.15935 -0.00006 0.00000 -0.00075 -0.00075 0.15861 D77 1.92808 -0.00007 0.00000 -0.00115 -0.00115 1.92693 D78 -2.24078 -0.00002 0.00000 -0.00057 -0.00057 -2.24135 D79 -0.15926 0.00006 0.00000 0.00044 0.00044 -0.15882 D80 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D81 1.76701 -0.00010 0.00000 0.00010 0.00010 1.76710 D82 -2.00543 -0.00011 0.00000 -0.00361 -0.00361 -2.00904 D83 -1.76776 0.00010 0.00000 0.00198 0.00197 -1.76578 D84 -0.00070 0.00000 0.00000 0.00206 0.00206 0.00136 D85 2.51004 -0.00001 0.00000 -0.00164 -0.00164 2.50840 D86 2.00554 0.00011 0.00000 0.00312 0.00312 2.00865 D87 -2.51059 0.00001 0.00000 0.00320 0.00320 -2.50739 D88 0.00015 0.00000 0.00000 -0.00050 -0.00050 -0.00035 D89 1.90756 0.00008 0.00000 0.00176 0.00177 1.90933 D90 -0.09967 0.00005 0.00000 0.00082 0.00082 -0.09885 D91 -2.69870 0.00004 0.00000 0.00210 0.00210 -2.69660 D92 -1.90752 -0.00008 0.00000 -0.00185 -0.00185 -1.90937 D93 0.09943 -0.00005 0.00000 -0.00003 -0.00003 0.09940 D94 2.69922 -0.00005 0.00000 -0.00359 -0.00359 2.69563 D95 -1.27596 -0.00002 0.00000 0.00532 0.00532 -1.27064 D96 0.44627 0.00004 0.00000 0.00531 0.00531 0.45157 D97 1.27607 0.00002 0.00000 -0.00486 -0.00486 1.27121 D98 -0.44631 -0.00004 0.00000 -0.00487 -0.00487 -0.45118 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009706 0.001800 NO RMS Displacement 0.001863 0.001200 NO Predicted change in Energy=-2.784462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830066 -0.366586 0.045612 2 6 0 -0.829581 -1.774375 0.046713 3 6 0 0.113155 -2.434096 0.820398 4 6 0 0.560638 -1.847341 2.143737 5 6 0 0.560282 -0.289148 2.142463 6 6 0 0.111806 0.295182 0.818453 7 1 0 -1.395905 0.173048 -0.711376 8 1 0 -1.395032 -2.315607 -0.709412 9 1 0 0.215132 -3.514409 0.727557 10 1 0 -0.127889 -2.209799 2.919674 11 1 0 -0.127939 0.074247 2.918249 12 1 0 0.213280 1.375362 0.723605 13 6 0 3.719272 -1.068811 1.039184 14 6 0 2.029069 -0.375649 -0.296377 15 6 0 2.028991 -1.764839 -0.294991 16 1 0 3.550533 -1.067813 2.124799 17 1 0 1.749149 0.273685 -1.109098 18 1 0 1.750003 -2.415421 -1.107077 19 1 0 4.796322 -1.068809 0.825687 20 1 0 1.543915 -2.251452 2.408341 21 1 0 1.543527 0.115865 2.405869 22 8 0 3.111567 0.078451 0.453250 23 8 0 3.111910 -2.217250 0.455310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400950 1.386569 0.000000 4 C 2.920415 2.517051 1.515173 0.000000 5 C 2.517111 2.920580 2.559020 1.558194 0.000000 6 C 1.386486 2.401012 2.729279 2.558951 1.515115 7 H 1.088306 2.165151 3.379467 4.007706 3.490658 8 H 2.165163 1.088297 2.151509 3.490613 4.007865 9 H 3.386190 2.140723 1.089079 2.214510 3.538841 10 H 3.485788 2.989293 2.124939 1.098873 2.183240 11 H 2.989877 3.486464 3.278855 2.183233 1.098885 12 H 2.140708 3.386235 3.812003 3.538820 2.214534 13 C 4.709224 4.709022 3.862117 3.435567 3.435741 14 C 2.879530 3.200942 3.025743 3.205671 2.848290 15 C 3.200833 2.878938 2.315691 2.847853 3.205613 16 H 4.899427 4.899293 3.922213 3.089902 3.090021 17 H 2.897526 3.490028 3.705606 4.061065 3.507539 18 H 3.490441 2.897658 2.528790 3.507862 4.061525 19 H 5.723450 5.723234 4.878124 4.503820 4.503977 20 H 3.843305 3.382066 2.145226 1.095515 2.211077 21 H 3.381940 3.843211 3.325956 2.211100 1.095531 22 O 3.987568 4.373886 3.929143 3.615751 3.081821 23 O 4.374013 3.987285 3.028670 3.081657 3.615919 6 7 8 9 10 6 C 0.000000 7 H 2.151392 0.000000 8 H 3.379519 2.488656 0.000000 9 H 3.812075 4.273559 2.468732 0.000000 10 H 3.278340 4.524417 3.845401 2.573916 0.000000 11 H 2.124955 3.845995 4.525136 4.218445 2.284047 12 H 1.089074 2.468645 4.273576 4.889773 4.218115 13 C 3.863032 5.547226 5.546909 4.284513 4.431562 14 C 2.317058 3.493386 3.957083 3.767044 4.284805 15 C 3.026391 3.957107 3.492710 2.719685 3.896690 16 H 3.922899 5.835313 5.835097 4.366121 3.932778 17 H 2.529191 3.171700 4.092683 4.480644 5.091362 18 H 3.706578 4.093103 3.171647 2.632391 4.447862 19 H 4.879059 6.499881 6.499531 5.194025 5.471243 20 H 3.326262 4.924772 4.285080 2.487118 1.748749 21 H 2.145197 4.284944 4.924648 4.214291 2.909698 22 O 3.029672 4.656459 5.233806 4.623118 4.670482 23 O 3.929988 5.234031 4.656048 3.185602 4.070558 11 12 13 14 15 11 H 0.000000 12 H 2.574061 0.000000 13 C 4.431535 4.285506 0.000000 14 C 3.897295 2.720936 2.262959 0.000000 15 C 4.284798 3.767653 2.263079 1.389191 0.000000 16 H 3.932559 4.366888 1.098651 2.942114 2.942162 17 H 4.447781 2.632753 3.209174 1.077267 2.212840 18 H 5.091990 4.481401 3.209021 2.212642 1.077300 19 H 5.471173 5.195062 1.098006 3.065483 3.065697 20 H 2.909291 4.214582 2.829383 3.327088 2.789282 21 H 1.748732 2.487147 2.829338 2.789170 3.326765 22 O 4.070704 3.186713 1.424372 1.392820 2.264851 23 O 4.670508 4.623949 1.424328 2.264746 1.392961 16 17 18 19 20 16 H 0.000000 17 H 3.937345 0.000000 18 H 3.937382 2.689107 0.000000 19 H 1.799912 3.851097 3.850845 0.000000 20 H 2.346894 4.334837 3.525269 3.805469 0.000000 21 H 2.346948 3.524511 4.334839 3.805404 2.367318 22 O 2.073810 2.082121 3.241585 2.072031 3.421748 23 O 2.073834 3.241797 2.082094 2.072038 2.504817 21 22 23 21 H 0.000000 22 O 2.504569 0.000000 23 O 3.421685 2.295702 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.110387 -0.703219 -0.726077 2 6 0 2.110002 0.704571 -0.725452 3 6 0 1.193703 1.364614 0.079106 4 6 0 0.790711 0.778344 1.416878 5 6 0 0.790955 -0.779850 1.416136 6 6 0 1.194865 -1.364665 0.078069 7 1 0 2.650564 -1.243148 -1.501380 8 1 0 2.649868 1.245508 -1.500257 9 1 0 1.088725 2.444900 -0.010650 10 1 0 1.504825 1.141033 2.169221 11 1 0 1.504725 -1.143014 2.168593 12 1 0 1.090227 -2.444872 -0.012953 13 6 0 -2.403138 -0.000392 0.418873 14 6 0 -0.758588 -0.694114 -0.972237 15 6 0 -0.758401 0.695076 -0.971340 16 1 0 -2.198179 -0.001023 1.498236 17 1 0 -0.506039 -1.343746 -1.793640 18 1 0 -0.506705 1.345361 -1.792531 19 1 0 -3.486727 -0.000409 0.241524 20 1 0 -0.183146 1.182602 1.714083 21 1 0 -0.182947 -1.184716 1.712427 22 8 0 -1.815424 -1.147892 -0.186660 23 8 0 -1.815596 1.147809 -0.185392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100654 1.0129546 0.9488513 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5599783303 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\Exo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000306 -0.000346 -0.000076 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668667 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016662 0.000050405 -0.000000736 2 6 0.000049707 -0.000055051 0.000010612 3 6 -0.000125734 0.000014669 0.000027565 4 6 0.000007364 -0.000003527 -0.000043129 5 6 0.000005257 0.000001111 -0.000028217 6 6 -0.000082272 -0.000005904 0.000018590 7 1 -0.000005370 0.000003816 0.000008751 8 1 -0.000004306 -0.000005001 0.000007359 9 1 0.000034202 0.000006893 -0.000017313 10 1 -0.000013015 -0.000000796 -0.000006100 11 1 -0.000011160 -0.000000101 -0.000006646 12 1 0.000022402 -0.000004760 -0.000011062 13 6 0.000095634 -0.000002403 -0.000003489 14 6 0.000023333 -0.000128028 -0.000024358 15 6 0.000084383 0.000133470 -0.000045054 16 1 -0.000017134 -0.000000239 0.000010424 17 1 -0.000016089 0.000018105 0.000025450 18 1 -0.000030338 -0.000017471 0.000038047 19 1 -0.000003197 -0.000002179 -0.000014886 20 1 -0.000000048 0.000009860 0.000049399 21 1 -0.000006085 -0.000010620 0.000044244 22 8 -0.000006618 0.000068796 -0.000022740 23 8 -0.000017577 -0.000071043 -0.000016710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133470 RMS 0.000040226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050629 RMS 0.000013058 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04021 0.00059 0.00106 0.00209 0.00373 Eigenvalues --- 0.00463 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03310 0.03319 0.03726 Eigenvalues --- 0.04103 0.04284 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06162 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09330 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16194 Eigenvalues --- 0.16905 0.18891 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28222 0.29804 0.30385 Eigenvalues --- 0.30982 0.32065 0.33286 0.33983 0.35164 Eigenvalues --- 0.35185 0.36041 0.36146 0.38803 0.38925 Eigenvalues --- 0.40699 0.40980 0.43194 Eigenvectors required to have negative eigenvalues: R16 R8 D85 D87 D91 1 0.57181 0.56140 0.17178 -0.16670 -0.14850 D94 R21 D83 D81 D5 1 0.14376 -0.13195 0.12106 -0.11435 0.10638 RFO step: Lambda0=2.242325361D-07 Lambda=-1.27358005D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159033 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66029 R2 2.62008 -0.00003 0.00000 0.00053 0.00053 2.62061 R3 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R4 2.62024 -0.00005 0.00000 -0.00021 -0.00021 2.62002 R5 2.05658 0.00000 0.00000 0.00003 0.00003 2.05662 R6 2.86326 -0.00001 0.00000 -0.00032 -0.00032 2.86294 R7 2.05806 0.00000 0.00000 -0.00004 -0.00004 2.05803 R8 4.37602 0.00005 0.00000 0.00445 0.00445 4.38047 R9 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R10 2.07657 0.00000 0.00000 0.00008 0.00008 2.07665 R11 2.07022 0.00002 0.00000 0.00010 0.00010 2.07032 R12 2.86315 -0.00001 0.00000 0.00021 0.00021 2.86336 R13 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R14 2.07025 0.00002 0.00000 -0.00004 -0.00004 2.07021 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 4.37860 0.00004 0.00000 -0.00744 -0.00744 4.37116 R17 2.07615 0.00005 0.00000 -0.00003 -0.00003 2.07612 R18 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R19 2.69167 0.00004 0.00000 0.00013 0.00013 2.69180 R20 2.69159 0.00003 0.00000 0.00053 0.00053 2.69212 R21 2.62519 -0.00005 0.00000 0.00003 0.00003 2.62522 R22 2.03574 0.00000 0.00000 0.00013 0.00013 2.03587 R23 2.63205 0.00002 0.00000 0.00069 0.00069 2.63274 R24 2.03580 -0.00001 0.00000 -0.00017 -0.00017 2.03563 R25 2.63232 0.00001 0.00000 -0.00060 -0.00060 2.63172 R26 4.43499 0.00001 0.00000 0.01061 0.01061 4.44559 R27 4.43509 0.00002 0.00000 0.01081 0.01081 4.44590 A1 2.06761 -0.00001 0.00000 -0.00055 -0.00055 2.06706 A2 2.09044 0.00001 0.00000 0.00015 0.00015 2.09059 A3 2.09930 0.00000 0.00000 0.00024 0.00024 2.09954 A4 2.06743 0.00000 0.00000 0.00034 0.00034 2.06776 A5 2.09047 0.00000 0.00000 0.00001 0.00001 2.09048 A6 2.09939 0.00000 0.00000 -0.00015 -0.00015 2.09923 A7 2.09889 0.00001 0.00000 0.00029 0.00029 2.09917 A8 2.08066 0.00000 0.00000 0.00037 0.00037 2.08103 A9 1.72767 0.00000 0.00000 -0.00127 -0.00126 1.72641 A10 2.01633 0.00000 0.00000 0.00031 0.00031 2.01664 A11 1.63527 0.00000 0.00000 -0.00039 -0.00039 1.63487 A12 1.73975 -0.00001 0.00000 -0.00052 -0.00052 1.73924 A13 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96747 A14 1.87962 -0.00001 0.00000 -0.00006 -0.00006 1.87956 A15 1.91047 0.00001 0.00000 0.00067 0.00067 1.91115 A16 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90726 A17 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A18 1.84435 0.00000 0.00000 -0.00023 -0.00023 1.84412 A19 1.96757 0.00000 0.00000 0.00002 0.00002 1.96760 A20 1.90738 0.00000 0.00000 -0.00005 -0.00005 1.90733 A21 1.94904 -0.00001 0.00000 -0.00021 -0.00022 1.94883 A22 1.87969 -0.00001 0.00000 -0.00049 -0.00049 1.87921 A23 1.91049 0.00001 0.00000 0.00066 0.00066 1.91115 A24 1.84429 0.00000 0.00000 0.00006 0.00006 1.84435 A25 2.09914 0.00000 0.00000 -0.00096 -0.00096 2.09818 A26 2.08077 0.00000 0.00000 -0.00009 -0.00009 2.08068 A27 1.72716 0.00000 0.00000 0.00111 0.00111 1.72828 A28 2.01644 0.00000 0.00000 -0.00026 -0.00026 2.01618 A29 1.63471 0.00000 0.00000 0.00221 0.00221 1.63692 A30 1.73975 -0.00001 0.00000 -0.00038 -0.00038 1.73937 A31 1.92068 0.00002 0.00000 0.00018 0.00018 1.92086 A32 1.91795 -0.00001 0.00000 0.00010 0.00010 1.91805 A33 1.91804 -0.00001 0.00000 -0.00031 -0.00031 1.91773 A34 1.91614 0.00000 0.00000 0.00015 0.00015 1.91628 A35 1.91620 0.00000 0.00000 -0.00017 -0.00017 1.91603 A36 1.87431 0.00000 0.00000 0.00004 0.00004 1.87435 A37 1.86397 0.00000 0.00000 0.00139 0.00139 1.86536 A38 1.54426 -0.00002 0.00000 0.00146 0.00146 1.54572 A39 1.86476 0.00000 0.00000 0.00102 0.00102 1.86578 A40 2.21868 0.00001 0.00000 -0.00105 -0.00105 2.21762 A41 1.90237 0.00001 0.00000 -0.00054 -0.00054 1.90183 A42 1.99486 -0.00002 0.00000 -0.00080 -0.00080 1.99406 A43 1.86454 0.00000 0.00000 -0.00128 -0.00128 1.86326 A44 1.54509 -0.00002 0.00000 -0.00250 -0.00249 1.54260 A45 1.86489 0.00000 0.00000 0.00035 0.00035 1.86524 A46 2.21826 0.00001 0.00000 0.00095 0.00095 2.21920 A47 1.90210 0.00002 0.00000 0.00076 0.00076 1.90286 A48 1.99459 -0.00002 0.00000 0.00048 0.00048 1.99508 A49 1.82373 0.00001 0.00000 -0.00096 -0.00096 1.82277 A50 1.82362 0.00001 0.00000 -0.00036 -0.00037 1.82325 A51 1.05725 -0.00001 0.00000 -0.00301 -0.00300 1.05424 A52 2.15579 0.00001 0.00000 0.00060 0.00060 2.15638 A53 2.15587 0.00001 0.00000 -0.00005 -0.00006 2.15581 A54 1.86543 -0.00001 0.00000 0.00016 0.00016 1.86559 A55 1.86548 -0.00002 0.00000 -0.00008 -0.00008 1.86540 D1 -0.00033 0.00000 0.00000 0.00161 0.00161 0.00128 D2 -2.90014 0.00000 0.00000 0.00075 0.00075 -2.89939 D3 2.89981 0.00000 0.00000 0.00088 0.00088 2.90069 D4 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D5 -0.59976 0.00000 0.00000 -0.00275 -0.00275 -0.60251 D6 2.99666 -0.00001 0.00000 0.00053 0.00053 2.99719 D7 1.13870 0.00000 0.00000 0.00031 0.00031 1.13902 D8 2.78454 0.00000 0.00000 -0.00200 -0.00199 2.78255 D9 0.09778 -0.00001 0.00000 0.00128 0.00128 0.09906 D10 -1.76018 0.00000 0.00000 0.00107 0.00107 -1.75911 D11 0.60052 0.00000 0.00000 -0.00093 -0.00093 0.59960 D12 -2.99710 0.00001 0.00000 0.00154 0.00154 -2.99555 D13 -1.13886 0.00000 0.00000 0.00025 0.00025 -1.13861 D14 -2.78412 0.00000 0.00000 -0.00004 -0.00004 -2.78416 D15 -0.09856 0.00001 0.00000 0.00243 0.00243 -0.09613 D16 1.75968 0.00000 0.00000 0.00114 0.00114 1.76082 D17 -0.56898 0.00000 0.00000 0.00165 0.00165 -0.56733 D18 1.53650 0.00000 0.00000 0.00137 0.00137 1.53787 D19 -2.74960 0.00000 0.00000 0.00141 0.00141 -2.74819 D20 3.01263 -0.00001 0.00000 -0.00075 -0.00075 3.01188 D21 -1.16508 -0.00001 0.00000 -0.00103 -0.00103 -1.16611 D22 0.83200 -0.00001 0.00000 -0.00099 -0.00099 0.83102 D23 1.22251 0.00000 0.00000 -0.00002 -0.00002 1.22249 D24 -2.95519 0.00000 0.00000 -0.00030 -0.00030 -2.95549 D25 -0.95811 0.00000 0.00000 -0.00026 -0.00026 -0.95837 D26 0.98644 0.00000 0.00000 -0.00014 -0.00014 0.98630 D27 -1.25640 0.00000 0.00000 0.00003 0.00002 -1.25637 D28 3.02031 0.00002 0.00000 0.00028 0.00028 3.02059 D29 -1.13287 0.00000 0.00000 -0.00013 -0.00013 -1.13300 D30 2.90747 -0.00001 0.00000 0.00004 0.00004 2.90751 D31 0.90099 0.00002 0.00000 0.00029 0.00029 0.90129 D32 3.11378 0.00000 0.00000 -0.00028 -0.00028 3.11350 D33 0.87094 -0.00001 0.00000 -0.00011 -0.00011 0.87082 D34 -1.13554 0.00002 0.00000 0.00014 0.00014 -1.13540 D35 0.00056 0.00000 0.00000 -0.00271 -0.00271 -0.00215 D36 2.09013 -0.00001 0.00000 -0.00334 -0.00334 2.08679 D37 -2.15889 -0.00001 0.00000 -0.00343 -0.00343 -2.16232 D38 -2.08895 0.00001 0.00000 -0.00246 -0.00246 -2.09141 D39 0.00062 0.00000 0.00000 -0.00310 -0.00310 -0.00247 D40 2.03479 0.00000 0.00000 -0.00319 -0.00319 2.03160 D41 2.16000 0.00001 0.00000 -0.00202 -0.00202 2.15798 D42 -2.03362 0.00000 0.00000 -0.00265 -0.00265 -2.03627 D43 0.00055 0.00000 0.00000 -0.00274 -0.00274 -0.00219 D44 1.77359 -0.00001 0.00000 -0.00155 -0.00156 1.77204 D45 -0.41776 -0.00001 0.00000 -0.00179 -0.00179 -0.41955 D46 -2.48992 -0.00001 0.00000 -0.00142 -0.00142 -2.49134 D47 0.56794 0.00000 0.00000 0.00340 0.00340 0.57134 D48 -3.01252 0.00001 0.00000 0.00029 0.00029 -3.01223 D49 -1.22267 0.00000 0.00000 0.00093 0.00093 -1.22174 D50 -1.53755 0.00000 0.00000 0.00378 0.00378 -1.53377 D51 1.16518 0.00001 0.00000 0.00067 0.00067 1.16585 D52 2.95503 0.00000 0.00000 0.00131 0.00131 2.95634 D53 2.74857 0.00000 0.00000 0.00364 0.00363 2.75221 D54 -0.83188 0.00001 0.00000 0.00053 0.00052 -0.83136 D55 0.95797 0.00000 0.00000 0.00117 0.00116 0.95913 D56 0.41689 0.00001 0.00000 0.00600 0.00600 0.42289 D57 -1.77445 0.00001 0.00000 0.00564 0.00564 -1.76881 D58 2.48900 0.00001 0.00000 0.00586 0.00586 2.49485 D59 -0.98631 0.00000 0.00000 -0.00041 -0.00041 -0.98671 D60 1.25656 0.00000 0.00000 -0.00071 -0.00071 1.25585 D61 -3.02015 -0.00002 0.00000 -0.00096 -0.00096 -3.02111 D62 1.13306 0.00000 0.00000 -0.00070 -0.00070 1.13235 D63 -2.90727 0.00000 0.00000 -0.00100 -0.00100 -2.90827 D64 -0.90079 -0.00002 0.00000 -0.00126 -0.00126 -0.90204 D65 -3.11360 0.00000 0.00000 -0.00054 -0.00054 -3.11413 D66 -0.87073 0.00001 0.00000 -0.00084 -0.00083 -0.87157 D67 1.13575 -0.00002 0.00000 -0.00109 -0.00109 1.13466 D68 -2.59373 0.00000 0.00000 -0.00140 -0.00140 -2.59512 D69 2.59362 0.00001 0.00000 0.00195 0.00195 2.59557 D70 1.57738 -0.00001 0.00000 -0.00176 -0.00176 1.57562 D71 0.48154 0.00000 0.00000 0.00159 0.00159 0.48313 D72 -0.48152 0.00001 0.00000 -0.00169 -0.00169 -0.48320 D73 -1.57735 0.00001 0.00000 0.00166 0.00166 -1.57569 D74 -1.92720 0.00002 0.00000 -0.00104 -0.00104 -1.92824 D75 2.24118 0.00000 0.00000 -0.00142 -0.00142 2.23976 D76 0.15861 0.00000 0.00000 -0.00133 -0.00133 0.15728 D77 1.92693 -0.00002 0.00000 0.00233 0.00233 1.92926 D78 -2.24135 0.00001 0.00000 0.00225 0.00225 -2.23911 D79 -0.15882 0.00001 0.00000 0.00235 0.00235 -0.15646 D80 -0.00004 0.00000 0.00000 0.00014 0.00014 0.00010 D81 1.76710 -0.00002 0.00000 -0.00382 -0.00382 1.76328 D82 -2.00904 0.00000 0.00000 0.00003 0.00003 -2.00901 D83 -1.76578 0.00002 0.00000 -0.00248 -0.00248 -1.76826 D84 0.00136 -0.00001 0.00000 -0.00644 -0.00644 -0.00508 D85 2.50840 0.00001 0.00000 -0.00260 -0.00259 2.50581 D86 2.00865 0.00001 0.00000 0.00179 0.00179 2.01044 D87 -2.50739 -0.00002 0.00000 -0.00217 -0.00217 -2.50956 D88 -0.00035 0.00000 0.00000 0.00168 0.00167 0.00133 D89 1.90933 0.00001 0.00000 0.00169 0.00169 1.91102 D90 -0.09885 0.00000 0.00000 -0.00020 -0.00019 -0.09904 D91 -2.69660 -0.00002 0.00000 0.00359 0.00359 -2.69301 D92 -1.90937 -0.00001 0.00000 -0.00155 -0.00154 -1.91092 D93 0.09940 -0.00001 0.00000 -0.00248 -0.00248 0.09692 D94 2.69563 0.00002 0.00000 0.00099 0.00099 2.69662 D95 -1.27064 0.00001 0.00000 0.00338 0.00338 -1.26726 D96 0.45157 0.00001 0.00000 0.00293 0.00293 0.45451 D97 1.27121 -0.00001 0.00000 -0.00624 -0.00624 1.26497 D98 -0.45118 -0.00001 0.00000 -0.00480 -0.00480 -0.45598 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008487 0.001800 NO RMS Displacement 0.001590 0.001200 NO Predicted change in Energy=-5.246773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829256 -0.366468 0.045081 2 6 0 -0.829540 -1.774232 0.046617 3 6 0 0.111742 -2.434585 0.821331 4 6 0 0.559354 -1.847866 2.144447 5 6 0 0.558960 -0.289711 2.142946 6 6 0 0.113853 0.294487 0.817614 7 1 0 -1.394580 0.173368 -0.712116 8 1 0 -1.395117 -2.315404 -0.709480 9 1 0 0.214240 -3.514780 0.727925 10 1 0 -0.129310 -2.210106 2.920420 11 1 0 -0.131764 0.073721 2.916468 12 1 0 0.215918 1.374642 0.723052 13 6 0 3.721163 -1.067977 1.037660 14 6 0 2.028011 -0.375092 -0.295126 15 6 0 2.029689 -1.764295 -0.294699 16 1 0 3.555024 -1.067474 2.123662 17 1 0 1.749242 0.273585 -1.108855 18 1 0 1.748727 -2.415432 -1.105540 19 1 0 4.797668 -1.067802 0.821391 20 1 0 1.542594 -2.251789 2.409687 21 1 0 1.541383 0.115138 2.409556 22 8 0 3.111582 0.079264 0.453471 23 8 0 3.112557 -2.216755 0.455059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407764 0.000000 3 C 2.401072 1.386456 0.000000 4 C 2.920636 2.517010 1.515002 0.000000 5 C 2.516758 2.919988 2.558741 1.558156 0.000000 6 C 1.386768 2.400839 2.729076 2.559029 1.515226 7 H 1.088284 2.165200 3.379628 4.007892 3.490292 8 H 2.165159 1.088314 2.151327 3.490479 4.007266 9 H 3.386300 2.140833 1.089060 2.214552 3.538670 10 H 3.486617 2.989825 2.124776 1.098914 2.183139 11 H 2.987495 3.483944 3.277269 2.183153 1.098872 12 H 2.140911 3.386141 3.811918 3.538766 2.214463 13 C 4.709951 4.710612 3.865532 3.439511 3.439024 14 C 2.877463 3.199997 3.026562 3.205859 2.847735 15 C 3.200459 2.879546 2.318045 2.849263 3.206174 16 H 4.902430 4.902859 3.926990 3.095720 3.095430 17 H 2.896531 3.489812 3.706913 4.062063 3.508316 18 H 3.488292 2.895871 2.528422 3.507015 4.060406 19 H 5.723356 5.724054 4.881189 4.508024 4.507614 20 H 3.843367 3.382186 2.145607 1.095567 2.210981 21 H 3.382693 3.843758 3.326774 2.210893 1.095508 22 O 3.986937 4.374177 3.931132 3.617609 3.083236 23 O 4.373732 3.987829 3.030923 3.083659 3.617087 6 7 8 9 10 6 C 0.000000 7 H 2.151770 0.000000 8 H 3.379429 2.488774 0.000000 9 H 3.811645 4.273694 2.468738 0.000000 10 H 3.279315 4.525172 3.845716 2.574343 0.000000 11 H 2.124678 3.843340 4.522331 4.217438 2.283831 12 H 1.089079 2.469103 4.273643 4.889425 4.218770 13 C 3.862306 5.547385 5.548413 4.287341 4.435695 14 C 2.313121 3.491249 3.956552 3.767498 4.284979 15 C 3.024277 3.956563 3.493574 2.721362 3.898335 16 H 3.924583 5.837800 5.838486 4.370152 3.938877 17 H 2.527096 3.170340 4.092598 4.481261 5.092419 18 H 3.703376 4.091093 3.170272 2.631504 4.447195 19 H 4.877906 6.498929 6.500051 5.196562 5.475938 20 H 3.325586 4.924839 4.285253 2.487568 1.748670 21 H 2.145760 4.285803 4.925338 4.214914 2.908428 22 O 3.027424 4.655421 5.234236 4.624616 4.672305 23 O 3.928105 5.233476 4.656716 3.187408 4.072806 11 12 13 14 15 11 H 0.000000 12 H 2.573782 0.000000 13 C 4.436039 4.283936 0.000000 14 C 3.896203 2.716972 2.263442 0.000000 15 C 4.285064 3.765436 2.262990 1.389204 0.000000 16 H 3.939958 4.367524 1.098637 2.943076 2.942903 17 H 4.447623 2.630455 3.208704 1.077334 2.212342 18 H 5.090057 4.478606 3.209275 2.213088 1.077210 19 H 5.476470 5.193037 1.098014 3.065527 3.064714 20 H 2.910034 4.213764 2.833732 3.327708 2.790809 21 H 1.748741 2.487469 2.834308 2.791494 3.329220 22 O 4.072552 3.183638 1.424439 1.393184 2.264721 23 O 4.672305 4.621739 1.424611 2.265113 1.392645 16 17 18 19 20 16 H 0.000000 17 H 3.938077 0.000000 18 H 3.937950 2.689019 0.000000 19 H 1.800021 3.849425 3.850353 0.000000 20 H 2.352507 4.335938 3.525067 3.810515 0.000000 21 H 2.352670 3.528105 4.336206 3.811169 2.366928 22 O 2.073930 2.081968 3.242129 2.072200 3.423787 23 O 2.073852 3.241334 2.082060 2.072171 2.507306 21 22 23 21 H 0.000000 22 O 2.508601 0.000000 23 O 3.424379 2.296020 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.108914 -0.706244 -0.725806 2 6 0 2.110202 0.701518 -0.728027 3 6 0 1.196121 1.364634 0.076331 4 6 0 0.793139 0.781749 1.415391 5 6 0 0.792427 -0.776404 1.418025 6 6 0 1.192037 -1.364436 0.079952 7 1 0 2.647926 -1.248509 -1.500259 8 1 0 2.650237 1.240261 -1.504266 9 1 0 1.091252 2.444657 -0.016428 10 1 0 1.507911 1.145506 2.166653 11 1 0 1.508683 -1.138324 2.168699 12 1 0 1.086100 -2.444758 -0.008227 13 6 0 -2.404838 0.001368 0.418299 14 6 0 -0.758223 -0.696327 -0.969163 15 6 0 -0.758945 0.692874 -0.972377 16 1 0 -2.202047 0.003601 1.498056 17 1 0 -0.507587 -1.347361 -1.790129 18 1 0 -0.505140 1.341654 -1.793991 19 1 0 -3.488044 0.001448 0.238580 20 1 0 -0.180289 1.187124 1.712673 21 1 0 -0.180685 -1.179796 1.718800 22 8 0 -1.816150 -1.147876 -0.183125 23 8 0 -1.815516 1.148139 -0.187616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100728 1.0126208 0.9485532 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5124594796 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\Exo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001180 -0.000203 0.000276 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668618 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066138 0.000001286 0.000012356 2 6 -0.000066938 0.000019468 -0.000021981 3 6 0.000084523 -0.000014037 -0.000015079 4 6 -0.000007805 0.000000906 0.000037224 5 6 -0.000003796 0.000011157 -0.000015270 6 6 -0.000076510 -0.000029145 0.000024730 7 1 0.000002892 0.000001563 -0.000003907 8 1 -0.000002626 0.000002943 0.000002294 9 1 -0.000022525 -0.000003949 0.000007349 10 1 0.000005441 0.000004574 -0.000001000 11 1 0.000001358 -0.000001211 0.000003568 12 1 0.000022057 -0.000004367 -0.000019245 13 6 -0.000042767 0.000008699 -0.000037617 14 6 0.000121857 0.000011547 -0.000029536 15 6 -0.000113227 -0.000029169 0.000048463 16 1 -0.000017183 -0.000000047 0.000007057 17 1 -0.000027525 0.000005087 0.000026580 18 1 0.000028273 -0.000005716 -0.000022900 19 1 -0.000000410 0.000008761 -0.000005509 20 1 0.000001103 -0.000005550 -0.000021229 21 1 0.000024755 0.000008832 -0.000005190 22 8 -0.000013146 -0.000046323 0.000024205 23 8 0.000036062 0.000054692 0.000004637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121857 RMS 0.000032981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050061 RMS 0.000010096 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03910 0.00073 0.00122 0.00215 0.00379 Eigenvalues --- 0.00509 0.01368 0.01411 0.01472 0.01492 Eigenvalues --- 0.01794 0.01981 0.02294 0.02353 0.02515 Eigenvalues --- 0.02901 0.03110 0.03312 0.03326 0.03727 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08225 0.08329 0.08875 0.09337 0.11185 Eigenvalues --- 0.11770 0.12152 0.12715 0.15480 0.16200 Eigenvalues --- 0.16906 0.18890 0.23009 0.23907 0.25521 Eigenvalues --- 0.26021 0.27564 0.28224 0.29806 0.30385 Eigenvalues --- 0.30982 0.32066 0.33287 0.33982 0.35164 Eigenvalues --- 0.35185 0.36041 0.36146 0.38804 0.38925 Eigenvalues --- 0.40710 0.40979 0.43196 Eigenvectors required to have negative eigenvalues: R16 R8 D85 D87 D91 1 0.57154 0.55851 0.17433 -0.16859 -0.15081 D94 R21 D83 D81 D5 1 0.14529 -0.13131 0.12002 -0.11275 0.10747 RFO step: Lambda0=3.587442062D-09 Lambda=-9.00007637D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083429 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66029 -0.00001 0.00000 -0.00002 -0.00002 2.66027 R2 2.62061 -0.00004 0.00000 -0.00041 -0.00041 2.62020 R3 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R4 2.62002 0.00005 0.00000 0.00043 0.00043 2.62045 R5 2.05662 0.00000 0.00000 -0.00004 -0.00004 2.05657 R6 2.86294 0.00001 0.00000 0.00029 0.00029 2.86323 R7 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 R8 4.38047 -0.00002 0.00000 -0.00643 -0.00643 4.37403 R9 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R10 2.07665 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R11 2.07032 0.00000 0.00000 -0.00006 -0.00006 2.07026 R12 2.86336 -0.00001 0.00000 -0.00030 -0.00030 2.86306 R13 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R14 2.07021 0.00001 0.00000 0.00010 0.00010 2.07031 R15 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05804 R16 4.37116 0.00000 0.00000 0.00616 0.00616 4.37733 R17 2.07612 0.00000 0.00000 0.00002 0.00002 2.07615 R18 2.07495 0.00000 0.00000 0.00001 0.00001 2.07496 R19 2.69180 -0.00005 0.00000 0.00013 0.00013 2.69193 R20 2.69212 -0.00003 0.00000 -0.00030 -0.00030 2.69183 R21 2.62522 0.00000 0.00000 0.00002 0.00002 2.62523 R22 2.03587 -0.00001 0.00000 -0.00017 -0.00017 2.03570 R23 2.63274 -0.00003 0.00000 -0.00074 -0.00074 2.63200 R24 2.03563 0.00001 0.00000 0.00016 0.00016 2.03580 R25 2.63172 0.00000 0.00000 0.00070 0.00070 2.63241 R26 4.44559 0.00000 0.00000 -0.00002 -0.00002 4.44557 R27 4.44590 -0.00002 0.00000 0.00022 0.00022 4.44612 A1 2.06706 0.00002 0.00000 0.00047 0.00047 2.06753 A2 2.09059 -0.00001 0.00000 -0.00006 -0.00006 2.09052 A3 2.09954 -0.00001 0.00000 -0.00021 -0.00021 2.09933 A4 2.06776 -0.00002 0.00000 -0.00050 -0.00050 2.06727 A5 2.09048 0.00001 0.00000 0.00009 0.00009 2.09057 A6 2.09923 0.00001 0.00000 0.00021 0.00021 2.09944 A7 2.09917 0.00000 0.00000 -0.00061 -0.00061 2.09856 A8 2.08103 0.00000 0.00000 -0.00028 -0.00028 2.08075 A9 1.72641 0.00000 0.00000 0.00127 0.00127 1.72767 A10 2.01664 0.00000 0.00000 -0.00029 -0.00029 2.01635 A11 1.63487 0.00000 0.00000 0.00133 0.00133 1.63620 A12 1.73924 0.00001 0.00000 0.00008 0.00008 1.73931 A13 1.96747 0.00000 0.00000 0.00005 0.00005 1.96753 A14 1.87956 0.00000 0.00000 -0.00017 -0.00017 1.87938 A15 1.91115 -0.00001 0.00000 -0.00006 -0.00006 1.91109 A16 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A17 1.94889 0.00000 0.00000 0.00000 0.00000 1.94889 A18 1.84412 0.00000 0.00000 0.00016 0.00016 1.84428 A19 1.96760 0.00000 0.00000 -0.00009 -0.00009 1.96751 A20 1.90733 0.00000 0.00000 -0.00008 -0.00008 1.90725 A21 1.94883 0.00000 0.00000 0.00006 0.00006 1.94889 A22 1.87921 0.00000 0.00000 0.00021 0.00021 1.87942 A23 1.91115 0.00000 0.00000 0.00004 0.00004 1.91119 A24 1.84435 0.00000 0.00000 -0.00015 -0.00015 1.84420 A25 2.09818 0.00001 0.00000 0.00068 0.00068 2.09886 A26 2.08068 0.00000 0.00000 0.00025 0.00025 2.08093 A27 1.72828 0.00000 0.00000 -0.00130 -0.00130 1.72698 A28 2.01618 0.00000 0.00000 0.00034 0.00034 2.01652 A29 1.63692 0.00000 0.00000 -0.00128 -0.00128 1.63563 A30 1.73937 -0.00001 0.00000 -0.00027 -0.00027 1.73910 A31 1.92086 0.00000 0.00000 0.00002 0.00002 1.92088 A32 1.91805 0.00000 0.00000 -0.00023 -0.00023 1.91782 A33 1.91773 0.00000 0.00000 0.00022 0.00022 1.91796 A34 1.91628 -0.00001 0.00000 -0.00018 -0.00018 1.91610 A35 1.91603 0.00000 0.00000 0.00016 0.00016 1.91620 A36 1.87435 0.00001 0.00000 0.00001 0.00001 1.87436 A37 1.86536 -0.00001 0.00000 -0.00146 -0.00146 1.86390 A38 1.54572 -0.00001 0.00000 -0.00225 -0.00225 1.54347 A39 1.86578 0.00000 0.00000 -0.00039 -0.00039 1.86540 A40 2.21762 0.00001 0.00000 0.00118 0.00118 2.21880 A41 1.90183 0.00001 0.00000 0.00072 0.00072 1.90255 A42 1.99406 0.00000 0.00000 0.00069 0.00068 1.99475 A43 1.86326 0.00001 0.00000 0.00145 0.00145 1.86471 A44 1.54260 0.00000 0.00000 0.00210 0.00210 1.54470 A45 1.86524 0.00002 0.00000 0.00045 0.00045 1.86569 A46 2.21920 0.00000 0.00000 -0.00100 -0.00100 2.21820 A47 1.90286 -0.00003 0.00000 -0.00076 -0.00076 1.90210 A48 1.99508 0.00001 0.00000 -0.00073 -0.00074 1.99434 A49 1.82277 0.00000 0.00000 0.00020 0.00020 1.82297 A50 1.82325 0.00000 0.00000 -0.00023 -0.00023 1.82302 A51 1.05424 0.00001 0.00000 0.00001 0.00001 1.05426 A52 2.15638 -0.00001 0.00000 -0.00028 -0.00028 2.15611 A53 2.15581 0.00000 0.00000 0.00018 0.00018 2.15599 A54 1.86559 0.00000 0.00000 -0.00012 -0.00012 1.86547 A55 1.86540 0.00001 0.00000 0.00016 0.00016 1.86556 D1 0.00128 -0.00001 0.00000 -0.00184 -0.00184 -0.00056 D2 -2.89939 -0.00001 0.00000 -0.00095 -0.00095 -2.90034 D3 2.90069 -0.00001 0.00000 -0.00096 -0.00096 2.89973 D4 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D5 -0.60251 0.00001 0.00000 0.00197 0.00197 -0.60054 D6 2.99719 0.00000 0.00000 -0.00123 -0.00123 2.99596 D7 1.13902 0.00001 0.00000 -0.00017 -0.00017 1.13884 D8 2.78255 0.00000 0.00000 0.00107 0.00107 2.78362 D9 0.09906 -0.00001 0.00000 -0.00213 -0.00213 0.09693 D10 -1.75911 0.00001 0.00000 -0.00107 -0.00108 -1.76019 D11 0.59960 0.00000 0.00000 0.00199 0.00199 0.60159 D12 -2.99555 0.00000 0.00000 -0.00100 -0.00100 -2.99656 D13 -1.13861 0.00001 0.00000 -0.00021 -0.00021 -1.13881 D14 -2.78416 0.00000 0.00000 0.00109 0.00109 -2.78308 D15 -0.09613 -0.00001 0.00000 -0.00191 -0.00191 -0.09804 D16 1.76082 0.00000 0.00000 -0.00112 -0.00112 1.75970 D17 -0.56733 0.00000 0.00000 -0.00253 -0.00253 -0.56986 D18 1.53787 0.00000 0.00000 -0.00258 -0.00258 1.53528 D19 -2.74819 0.00000 0.00000 -0.00252 -0.00252 -2.75071 D20 3.01188 0.00001 0.00000 0.00036 0.00036 3.01224 D21 -1.16611 0.00001 0.00000 0.00030 0.00030 -1.16580 D22 0.83102 0.00001 0.00000 0.00036 0.00036 0.83138 D23 1.22249 0.00000 0.00000 -0.00035 -0.00035 1.22214 D24 -2.95549 0.00000 0.00000 -0.00040 -0.00040 -2.95590 D25 -0.95837 0.00000 0.00000 -0.00034 -0.00034 -0.95871 D26 0.98630 0.00000 0.00000 0.00026 0.00026 0.98656 D27 -1.25637 0.00000 0.00000 0.00026 0.00026 -1.25611 D28 3.02059 -0.00001 0.00000 0.00031 0.00031 3.02090 D29 -1.13300 0.00001 0.00000 0.00037 0.00037 -1.13263 D30 2.90751 0.00000 0.00000 0.00038 0.00038 2.90788 D31 0.90129 -0.00001 0.00000 0.00042 0.00042 0.90171 D32 3.11350 0.00001 0.00000 0.00036 0.00036 3.11386 D33 0.87082 0.00000 0.00000 0.00037 0.00037 0.87119 D34 -1.13540 -0.00001 0.00000 0.00041 0.00041 -1.13499 D35 -0.00215 0.00000 0.00000 0.00264 0.00264 0.00049 D36 2.08679 0.00000 0.00000 0.00280 0.00280 2.08958 D37 -2.16232 0.00000 0.00000 0.00261 0.00261 -2.15972 D38 -2.09141 0.00000 0.00000 0.00281 0.00281 -2.08860 D39 -0.00247 0.00000 0.00000 0.00297 0.00297 0.00049 D40 2.03160 0.00000 0.00000 0.00277 0.00277 2.03438 D41 2.15798 -0.00001 0.00000 0.00260 0.00260 2.16058 D42 -2.03627 0.00000 0.00000 0.00276 0.00276 -2.03351 D43 -0.00219 0.00000 0.00000 0.00257 0.00257 0.00037 D44 1.77204 0.00000 0.00000 -0.00202 -0.00202 1.77002 D45 -0.41955 0.00001 0.00000 -0.00204 -0.00204 -0.42159 D46 -2.49134 0.00000 0.00000 -0.00216 -0.00216 -2.49350 D47 0.57134 0.00000 0.00000 -0.00251 -0.00251 0.56883 D48 -3.01223 0.00001 0.00000 0.00055 0.00055 -3.01168 D49 -1.22174 0.00000 0.00000 -0.00034 -0.00034 -1.22208 D50 -1.53377 0.00000 0.00000 -0.00251 -0.00251 -1.53628 D51 1.16585 0.00001 0.00000 0.00056 0.00056 1.16640 D52 2.95634 0.00000 0.00000 -0.00033 -0.00033 2.95600 D53 2.75221 0.00000 0.00000 -0.00246 -0.00247 2.74974 D54 -0.83136 0.00001 0.00000 0.00060 0.00060 -0.83076 D55 0.95913 0.00000 0.00000 -0.00029 -0.00029 0.95884 D56 0.42289 0.00000 0.00000 -0.00199 -0.00199 0.42090 D57 -1.76881 0.00000 0.00000 -0.00195 -0.00195 -1.77076 D58 2.49485 0.00000 0.00000 -0.00213 -0.00213 2.49272 D59 -0.98671 0.00000 0.00000 0.00021 0.00021 -0.98650 D60 1.25585 0.00000 0.00000 0.00034 0.00034 1.25619 D61 -3.02111 0.00000 0.00000 0.00029 0.00029 -3.02082 D62 1.13235 0.00001 0.00000 0.00039 0.00039 1.13275 D63 -2.90827 0.00001 0.00000 0.00052 0.00052 -2.90774 D64 -0.90204 0.00001 0.00000 0.00047 0.00047 -0.90157 D65 -3.11413 0.00001 0.00000 0.00041 0.00041 -3.11372 D66 -0.87157 0.00001 0.00000 0.00054 0.00054 -0.87102 D67 1.13466 0.00000 0.00000 0.00049 0.00049 1.13515 D68 -2.59512 -0.00001 0.00000 -0.00029 -0.00029 -2.59542 D69 2.59557 -0.00001 0.00000 -0.00030 -0.00030 2.59527 D70 1.57562 0.00000 0.00000 0.00008 0.00008 1.57570 D71 0.48313 0.00000 0.00000 0.00007 0.00007 0.48320 D72 -0.48320 -0.00001 0.00000 0.00007 0.00007 -0.48314 D73 -1.57569 -0.00001 0.00000 0.00006 0.00006 -1.57564 D74 -1.92824 -0.00001 0.00000 -0.00074 -0.00074 -1.92898 D75 2.23976 -0.00001 0.00000 -0.00049 -0.00049 2.23926 D76 0.15728 -0.00001 0.00000 -0.00059 -0.00059 0.15669 D77 1.92926 0.00000 0.00000 -0.00070 -0.00070 1.92856 D78 -2.23911 0.00000 0.00000 -0.00043 -0.00043 -2.23954 D79 -0.15646 0.00000 0.00000 -0.00056 -0.00056 -0.15702 D80 0.00010 -0.00001 0.00000 -0.00011 -0.00011 -0.00001 D81 1.76328 0.00001 0.00000 0.00345 0.00344 1.76673 D82 -2.00901 -0.00002 0.00000 -0.00101 -0.00101 -2.01003 D83 -1.76826 0.00001 0.00000 0.00356 0.00356 -1.76470 D84 -0.00508 0.00003 0.00000 0.00712 0.00712 0.00204 D85 2.50581 0.00000 0.00000 0.00266 0.00266 2.50847 D86 2.01044 -0.00001 0.00000 -0.00097 -0.00097 2.00947 D87 -2.50956 0.00001 0.00000 0.00259 0.00259 -2.50698 D88 0.00133 -0.00002 0.00000 -0.00187 -0.00187 -0.00055 D89 1.91102 0.00001 0.00000 -0.00004 -0.00004 1.91098 D90 -0.09904 0.00001 0.00000 0.00151 0.00151 -0.09753 D91 -2.69301 -0.00001 0.00000 -0.00258 -0.00258 -2.69559 D92 -1.91092 0.00001 0.00000 -0.00007 -0.00007 -1.91099 D93 0.09692 0.00001 0.00000 0.00148 0.00148 0.09840 D94 2.69662 -0.00001 0.00000 -0.00245 -0.00245 2.69417 D95 -1.26726 0.00000 0.00000 0.00130 0.00130 -1.26597 D96 0.45451 0.00000 0.00000 0.00092 0.00092 0.45543 D97 1.26497 0.00001 0.00000 0.00123 0.00123 1.26620 D98 -0.45598 0.00000 0.00000 0.00087 0.00087 -0.45511 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003401 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-4.482096D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829577 -0.366576 0.045257 2 6 0 -0.829167 -1.774330 0.046387 3 6 0 0.113542 -2.433945 0.820402 4 6 0 0.559391 -1.847312 2.144327 5 6 0 0.558921 -0.289143 2.143107 6 6 0 0.112089 0.295088 0.818551 7 1 0 -1.395147 0.173149 -0.711866 8 1 0 -1.394445 -2.315636 -0.709807 9 1 0 0.216033 -3.514191 0.727412 10 1 0 -0.130396 -2.209742 2.919167 11 1 0 -0.130725 0.074048 2.917744 12 1 0 0.214310 1.375164 0.723421 13 6 0 3.721142 -1.068829 1.037621 14 6 0 2.028926 -0.375709 -0.295628 15 6 0 2.028689 -1.764920 -0.294126 16 1 0 3.555047 -1.067771 2.123641 17 1 0 1.748381 0.273682 -1.108058 18 1 0 1.749435 -2.415489 -1.106127 19 1 0 4.797638 -1.068810 0.821287 20 1 0 1.542276 -2.251221 2.410762 21 1 0 1.541685 0.115785 2.408550 22 8 0 3.111867 0.078550 0.453212 23 8 0 3.112223 -2.217407 0.455338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407754 0.000000 3 C 2.400903 1.386683 0.000000 4 C 2.920257 2.516897 1.515156 0.000000 5 C 2.516922 2.920411 2.558923 1.558169 0.000000 6 C 1.386548 2.400976 2.729034 2.558835 1.515069 7 H 1.088305 2.165169 3.379486 4.007533 3.490410 8 H 2.165186 1.088293 2.151641 3.490398 4.007671 9 H 3.386165 2.140877 1.089074 2.214504 3.538742 10 H 3.485035 2.988433 2.124756 1.098881 2.183146 11 H 2.988934 3.485544 3.278497 2.183130 1.098900 12 H 2.140856 3.386227 3.811676 3.538701 2.214539 13 C 4.710306 4.710157 3.863354 3.439113 3.439426 14 C 2.878771 3.200283 3.024989 3.206014 2.848831 15 C 3.200036 2.878086 2.314640 2.848100 3.205969 16 H 4.902681 4.902606 3.925408 3.095492 3.095709 17 H 2.895847 3.488674 3.704443 4.060827 3.507372 18 H 3.489273 2.896301 2.527449 3.507774 4.061550 19 H 5.723714 5.723562 4.878971 4.507687 4.507972 20 H 3.843590 3.382519 2.145673 1.095533 2.210967 21 H 3.382412 3.843604 3.326099 2.210987 1.095561 22 O 3.987423 4.373833 3.929048 3.617174 3.083582 23 O 4.373960 3.987243 3.028572 3.083278 3.617474 6 7 8 9 10 6 C 0.000000 7 H 2.151466 0.000000 8 H 3.379556 2.488786 0.000000 9 H 3.811786 4.273628 2.468962 0.000000 10 H 3.278042 4.523513 3.844280 2.573984 0.000000 11 H 2.124719 3.844822 4.524014 4.218205 2.283790 12 H 1.089065 2.468854 4.273668 4.889357 4.218018 13 C 3.864392 5.547939 5.547725 4.285068 4.435791 14 C 2.316382 3.492674 3.956555 3.766067 4.285004 15 C 3.025729 3.956422 3.491980 2.718310 3.896764 16 H 3.926144 5.838185 5.838071 4.368460 3.939474 17 H 2.527792 3.169990 4.091518 4.479399 5.090750 18 H 3.705740 4.092051 3.170335 2.630652 4.447369 19 H 4.880021 6.499508 6.499286 5.194209 5.476162 20 H 3.326298 4.925122 4.285607 2.487505 1.748722 21 H 2.145692 4.285472 4.925121 4.214298 2.909409 22 O 3.029692 4.656129 5.233697 4.622643 4.672204 23 O 3.930058 5.233880 4.655885 3.184900 4.072480 11 12 13 14 15 11 H 0.000000 12 H 2.574297 0.000000 13 C 4.435979 4.285988 0.000000 14 C 3.897709 2.719714 2.263087 0.000000 15 C 4.284971 3.766630 2.263291 1.389212 0.000000 16 H 3.939450 4.369104 1.098649 2.942934 2.943023 17 H 4.447243 2.630770 3.209059 1.077244 2.212907 18 H 5.091594 4.480279 3.208858 2.212629 1.077296 19 H 5.476315 5.195140 1.098019 3.064907 3.065256 20 H 2.909096 4.214413 2.833906 3.328502 2.790968 21 H 1.748707 2.487493 2.834217 2.791335 3.328465 22 O 4.072879 3.185916 1.424510 1.392794 2.264988 23 O 4.672357 4.623454 1.424453 2.264804 1.393013 16 17 18 19 20 16 H 0.000000 17 H 3.937946 0.000000 18 H 3.938017 2.689171 0.000000 19 H 1.800045 3.850016 3.849677 0.000000 20 H 2.352497 4.335863 3.526812 3.810763 0.000000 21 H 2.352786 3.526214 4.336295 3.811024 2.367007 22 O 2.073836 2.082003 3.241602 2.072134 3.423953 23 O 2.073883 3.241881 2.081970 2.072153 2.507899 21 22 23 21 H 0.000000 22 O 2.508028 0.000000 23 O 3.424238 2.295957 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.109705 -0.703122 -0.727311 2 6 0 2.109353 0.704631 -0.726566 3 6 0 1.193380 1.364488 0.078713 4 6 0 0.792569 0.778239 1.417130 5 6 0 0.792975 -0.779930 1.416335 6 6 0 1.194731 -1.364546 0.077586 7 1 0 2.649328 -1.243075 -1.502982 8 1 0 2.648732 1.245710 -1.501604 9 1 0 1.087817 2.444710 -0.011062 10 1 0 1.508180 1.140871 2.168087 11 1 0 1.508428 -1.142919 2.167300 12 1 0 1.089334 -2.444646 -0.013725 13 6 0 -2.404825 -0.000481 0.418245 14 6 0 -0.758694 -0.694018 -0.971295 15 6 0 -0.758387 0.695194 -0.970194 16 1 0 -2.202084 -0.001236 1.498025 17 1 0 -0.505805 -1.343645 -1.792567 18 1 0 -0.506755 1.345526 -1.791362 19 1 0 -3.488025 -0.000535 0.238455 20 1 0 -0.180734 1.182247 1.716551 21 1 0 -0.180252 -1.184760 1.714990 22 8 0 -1.815688 -1.148039 -0.186117 23 8 0 -1.815938 1.147918 -0.184630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100950 1.0126420 0.9485776 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5181266772 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\Exo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001216 0.000002 -0.000287 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668885 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035885 -0.000014382 -0.000012338 2 6 0.000028869 0.000002795 0.000009902 3 6 -0.000025797 0.000014129 0.000005145 4 6 -0.000002006 -0.000005244 -0.000003296 5 6 -0.000004847 -0.000001395 0.000025128 6 6 0.000050320 0.000009342 -0.000008273 7 1 -0.000000834 -0.000001816 0.000000645 8 1 0.000001794 -0.000000327 -0.000002486 9 1 0.000007413 0.000001474 -0.000006426 10 1 0.000000308 0.000000135 0.000001186 11 1 0.000005781 -0.000001759 0.000001585 12 1 -0.000014649 0.000002574 0.000004824 13 6 -0.000023319 -0.000005397 -0.000015404 14 6 -0.000061416 0.000026017 0.000026091 15 6 0.000050739 -0.000016533 -0.000010146 16 1 -0.000012564 -0.000000865 0.000003023 17 1 0.000014934 0.000000693 -0.000014150 18 1 -0.000009616 0.000001492 0.000008282 19 1 -0.000000244 -0.000004343 -0.000000515 20 1 0.000013677 -0.000003277 -0.000007378 21 1 0.000002983 0.000002145 -0.000021134 22 8 0.000017812 -0.000028548 0.000001184 23 8 -0.000003453 0.000023091 0.000014553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061416 RMS 0.000016824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026280 RMS 0.000005207 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00104 0.00111 0.00219 0.00481 Eigenvalues --- 0.00519 0.01369 0.01407 0.01470 0.01492 Eigenvalues --- 0.01791 0.01988 0.02301 0.02351 0.02529 Eigenvalues --- 0.02900 0.03115 0.03311 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05458 0.06147 0.06463 Eigenvalues --- 0.08226 0.08330 0.08877 0.09344 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15487 0.16206 Eigenvalues --- 0.16908 0.18902 0.23028 0.23914 0.25532 Eigenvalues --- 0.26021 0.27568 0.28227 0.29807 0.30385 Eigenvalues --- 0.30981 0.32067 0.33291 0.33989 0.35164 Eigenvalues --- 0.35185 0.36042 0.36146 0.38809 0.38925 Eigenvalues --- 0.40739 0.40983 0.43196 Eigenvectors required to have negative eigenvalues: R16 R8 D85 D87 D91 1 0.56555 0.56427 0.17204 -0.17108 -0.15006 D94 R21 D83 D81 D5 1 0.14930 -0.13118 0.11621 -0.11516 0.10621 RFO step: Lambda0=5.450453196D-09 Lambda=-2.20065430D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049889 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62020 0.00003 0.00000 0.00010 0.00010 2.62030 R3 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 2.62045 -0.00002 0.00000 -0.00015 -0.00015 2.62030 R5 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.86323 -0.00001 0.00000 -0.00007 -0.00007 2.86316 R7 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 4.37403 0.00000 0.00000 0.00185 0.00185 4.37588 R9 2.94451 0.00000 0.00000 0.00002 0.00002 2.94453 R10 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R11 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R12 2.86306 0.00001 0.00000 0.00010 0.00010 2.86316 R13 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R14 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R15 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R16 4.37733 -0.00001 0.00000 -0.00142 -0.00142 4.37591 R17 2.07615 0.00000 0.00000 0.00003 0.00003 2.07618 R18 2.07496 0.00000 0.00000 -0.00003 -0.00003 2.07492 R19 2.69193 -0.00001 0.00000 -0.00014 -0.00014 2.69179 R20 2.69183 -0.00002 0.00000 -0.00004 -0.00004 2.69179 R21 2.62523 0.00001 0.00000 0.00001 0.00001 2.62524 R22 2.03570 0.00001 0.00000 0.00005 0.00005 2.03575 R23 2.63200 0.00000 0.00000 0.00019 0.00019 2.63219 R24 2.03580 0.00000 0.00000 -0.00005 -0.00005 2.03575 R25 2.63241 -0.00001 0.00000 -0.00022 -0.00022 2.63220 R26 4.44557 -0.00001 0.00000 -0.00385 -0.00385 4.44173 R27 4.44612 0.00000 0.00000 -0.00446 -0.00446 4.44167 A1 2.06753 -0.00001 0.00000 -0.00012 -0.00012 2.06741 A2 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A3 2.09933 0.00001 0.00000 0.00005 0.00005 2.09939 A4 2.06727 0.00001 0.00000 0.00015 0.00015 2.06741 A5 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A6 2.09944 -0.00001 0.00000 -0.00006 -0.00006 2.09939 A7 2.09856 0.00000 0.00000 0.00021 0.00021 2.09877 A8 2.08075 0.00000 0.00000 0.00007 0.00007 2.08082 A9 1.72767 0.00000 0.00000 -0.00031 -0.00031 1.72736 A10 2.01635 0.00000 0.00000 0.00008 0.00008 2.01642 A11 1.63620 0.00000 0.00000 -0.00044 -0.00044 1.63576 A12 1.73931 0.00000 0.00000 -0.00004 -0.00004 1.73927 A13 1.96753 0.00000 0.00000 0.00000 0.00000 1.96752 A14 1.87938 0.00000 0.00000 0.00008 0.00008 1.87946 A15 1.91109 0.00000 0.00000 -0.00009 -0.00009 1.91100 A16 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A17 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A18 1.84428 0.00000 0.00000 0.00000 0.00000 1.84428 A19 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A20 1.90725 0.00000 0.00000 0.00004 0.00004 1.90729 A21 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A22 1.87942 0.00000 0.00000 0.00006 0.00006 1.87947 A23 1.91119 0.00000 0.00000 -0.00019 -0.00019 1.91100 A24 1.84420 0.00000 0.00000 0.00007 0.00007 1.84427 A25 2.09886 0.00000 0.00000 -0.00008 -0.00008 2.09878 A26 2.08093 0.00000 0.00000 -0.00011 -0.00011 2.08082 A27 1.72698 0.00000 0.00000 0.00037 0.00037 1.72735 A28 2.01652 0.00000 0.00000 -0.00010 -0.00010 2.01643 A29 1.63563 0.00000 0.00000 0.00011 0.00011 1.63575 A30 1.73910 0.00001 0.00000 0.00017 0.00017 1.73927 A31 1.92088 0.00000 0.00000 0.00003 0.00003 1.92090 A32 1.91782 0.00000 0.00000 0.00007 0.00007 1.91789 A33 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A34 1.91610 0.00000 0.00000 0.00005 0.00005 1.91615 A35 1.91620 0.00000 0.00000 -0.00004 -0.00004 1.91615 A36 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87433 A37 1.86390 0.00000 0.00000 0.00039 0.00039 1.86429 A38 1.54347 0.00000 0.00000 0.00069 0.00069 1.54416 A39 1.86540 0.00001 0.00000 0.00013 0.00013 1.86553 A40 2.21880 0.00000 0.00000 -0.00027 -0.00027 2.21853 A41 1.90255 -0.00001 0.00000 -0.00027 -0.00027 1.90228 A42 1.99475 0.00000 0.00000 -0.00022 -0.00022 1.99453 A43 1.86471 0.00000 0.00000 -0.00041 -0.00041 1.86430 A44 1.54470 0.00000 0.00000 -0.00053 -0.00053 1.54417 A45 1.86569 0.00000 0.00000 -0.00017 -0.00017 1.86552 A46 2.21820 0.00000 0.00000 0.00032 0.00032 2.21852 A47 1.90210 0.00000 0.00000 0.00018 0.00018 1.90228 A48 1.99434 0.00000 0.00000 0.00019 0.00019 1.99453 A49 1.82297 0.00000 0.00000 0.00077 0.00077 1.82374 A50 1.82302 0.00000 0.00000 0.00072 0.00072 1.82374 A51 1.05426 0.00000 0.00000 0.00112 0.00112 1.05538 A52 2.15611 0.00000 0.00000 -0.00034 -0.00034 2.15577 A53 2.15599 0.00000 0.00000 -0.00020 -0.00020 2.15579 A54 1.86547 0.00000 0.00000 -0.00001 -0.00001 1.86546 A55 1.86556 0.00000 0.00000 -0.00010 -0.00010 1.86546 D1 -0.00056 0.00001 0.00000 0.00055 0.00055 -0.00001 D2 -2.90034 0.00000 0.00000 0.00027 0.00027 -2.90008 D3 2.89973 0.00000 0.00000 0.00034 0.00034 2.90007 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 -0.60054 0.00000 0.00000 -0.00037 -0.00037 -0.60091 D6 2.99596 0.00000 0.00000 0.00038 0.00038 2.99633 D7 1.13884 0.00000 0.00000 -0.00003 -0.00003 1.13882 D8 2.78362 0.00000 0.00000 -0.00016 -0.00016 2.78346 D9 0.09693 0.00001 0.00000 0.00059 0.00059 0.09752 D10 -1.76019 0.00000 0.00000 0.00019 0.00019 -1.76000 D11 0.60159 0.00000 0.00000 -0.00066 -0.00066 0.60093 D12 -2.99656 0.00000 0.00000 0.00022 0.00022 -2.99634 D13 -1.13881 0.00000 0.00000 0.00000 0.00000 -1.13881 D14 -2.78308 0.00000 0.00000 -0.00037 -0.00037 -2.78345 D15 -0.09804 0.00000 0.00000 0.00051 0.00051 -0.09753 D16 1.75970 0.00000 0.00000 0.00029 0.00029 1.76000 D17 -0.56986 0.00000 0.00000 0.00064 0.00064 -0.56922 D18 1.53528 0.00000 0.00000 0.00068 0.00068 1.53597 D19 -2.75071 0.00000 0.00000 0.00068 0.00068 -2.75004 D20 3.01224 0.00000 0.00000 -0.00021 -0.00021 3.01203 D21 -1.16580 0.00000 0.00000 -0.00017 -0.00017 -1.16597 D22 0.83138 0.00000 0.00000 -0.00017 -0.00017 0.83121 D23 1.22214 0.00000 0.00000 0.00005 0.00005 1.22219 D24 -2.95590 0.00000 0.00000 0.00009 0.00009 -2.95581 D25 -0.95871 0.00000 0.00000 0.00008 0.00008 -0.95863 D26 0.98656 0.00000 0.00000 -0.00006 -0.00006 0.98650 D27 -1.25611 0.00000 0.00000 -0.00012 -0.00012 -1.25623 D28 3.02090 0.00000 0.00000 -0.00013 -0.00013 3.02077 D29 -1.13263 -0.00001 0.00000 -0.00012 -0.00012 -1.13275 D30 2.90788 0.00000 0.00000 -0.00018 -0.00018 2.90770 D31 0.90171 0.00000 0.00000 -0.00019 -0.00019 0.90152 D32 3.11386 0.00000 0.00000 -0.00009 -0.00009 3.11377 D33 0.87119 0.00000 0.00000 -0.00015 -0.00015 0.87103 D34 -1.13499 0.00000 0.00000 -0.00017 -0.00017 -1.13515 D35 0.00049 0.00000 0.00000 -0.00048 -0.00048 0.00002 D36 2.08958 0.00000 0.00000 -0.00037 -0.00037 2.08921 D37 -2.15972 0.00000 0.00000 -0.00025 -0.00025 -2.15997 D38 -2.08860 0.00000 0.00000 -0.00056 -0.00056 -2.08916 D39 0.00049 0.00000 0.00000 -0.00046 -0.00046 0.00003 D40 2.03438 0.00000 0.00000 -0.00034 -0.00034 2.03404 D41 2.16058 0.00000 0.00000 -0.00057 -0.00057 2.16001 D42 -2.03351 0.00000 0.00000 -0.00047 -0.00047 -2.03398 D43 0.00037 0.00000 0.00000 -0.00035 -0.00035 0.00003 D44 1.77002 0.00000 0.00000 0.00122 0.00122 1.77124 D45 -0.42159 0.00000 0.00000 0.00127 0.00127 -0.42032 D46 -2.49350 0.00000 0.00000 0.00126 0.00126 -2.49224 D47 0.56883 0.00000 0.00000 0.00036 0.00036 0.56919 D48 -3.01168 -0.00001 0.00000 -0.00036 -0.00036 -3.01204 D49 -1.22208 0.00000 0.00000 -0.00013 -0.00013 -1.22221 D50 -1.53628 0.00000 0.00000 0.00027 0.00027 -1.53600 D51 1.16640 -0.00001 0.00000 -0.00045 -0.00045 1.16595 D52 2.95600 0.00000 0.00000 -0.00022 -0.00022 2.95579 D53 2.74974 0.00000 0.00000 0.00026 0.00026 2.75000 D54 -0.83076 -0.00001 0.00000 -0.00046 -0.00046 -0.83122 D55 0.95884 0.00000 0.00000 -0.00023 -0.00023 0.95861 D56 0.42090 -0.00001 0.00000 -0.00061 -0.00061 0.42029 D57 -1.77076 0.00000 0.00000 -0.00050 -0.00050 -1.77126 D58 2.49272 0.00000 0.00000 -0.00051 -0.00051 2.49221 D59 -0.98650 0.00000 0.00000 -0.00001 -0.00001 -0.98651 D60 1.25619 0.00000 0.00000 0.00004 0.00004 1.25623 D61 -3.02082 0.00001 0.00000 0.00005 0.00005 -3.02077 D62 1.13275 0.00000 0.00000 0.00000 0.00000 1.13275 D63 -2.90774 0.00000 0.00000 0.00004 0.00004 -2.90770 D64 -0.90157 0.00001 0.00000 0.00005 0.00005 -0.90152 D65 -3.11372 0.00000 0.00000 -0.00005 -0.00005 -3.11377 D66 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87103 D67 1.13515 0.00001 0.00000 0.00001 0.00001 1.13515 D68 -2.59542 0.00001 0.00000 0.00078 0.00078 -2.59464 D69 2.59527 0.00000 0.00000 -0.00062 -0.00063 2.59464 D70 1.57570 0.00001 0.00000 0.00066 0.00066 1.57636 D71 0.48320 0.00000 0.00000 -0.00075 -0.00075 0.48245 D72 -0.48314 0.00000 0.00000 0.00070 0.00070 -0.48244 D73 -1.57564 0.00000 0.00000 -0.00071 -0.00071 -1.57634 D74 -1.92898 0.00000 0.00000 0.00146 0.00146 -1.92752 D75 2.23926 0.00000 0.00000 0.00135 0.00135 2.24061 D76 0.15669 0.00000 0.00000 0.00140 0.00140 0.15808 D77 1.92856 0.00000 0.00000 -0.00103 -0.00103 1.92753 D78 -2.23954 0.00000 0.00000 -0.00107 -0.00107 -2.24060 D79 -0.15702 0.00000 0.00000 -0.00106 -0.00106 -0.15808 D80 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D81 1.76673 0.00000 0.00000 -0.00089 -0.00089 1.76583 D82 -2.01003 0.00000 0.00000 0.00033 0.00033 -2.00969 D83 -1.76470 -0.00001 0.00000 -0.00111 -0.00111 -1.76581 D84 0.00204 -0.00001 0.00000 -0.00202 -0.00202 0.00002 D85 2.50847 -0.00001 0.00000 -0.00079 -0.00079 2.50767 D86 2.00947 0.00001 0.00000 0.00023 0.00023 2.00971 D87 -2.50698 0.00000 0.00000 -0.00067 -0.00067 -2.50765 D88 -0.00055 0.00001 0.00000 0.00056 0.00056 0.00001 D89 1.91098 0.00000 0.00000 -0.00081 -0.00081 1.91017 D90 -0.09753 -0.00001 0.00000 -0.00121 -0.00121 -0.09874 D91 -2.69559 0.00001 0.00000 -0.00003 -0.00003 -2.69562 D92 -1.91099 0.00000 0.00000 0.00080 0.00080 -1.91018 D93 0.09840 -0.00001 0.00000 0.00032 0.00032 0.09872 D94 2.69417 0.00000 0.00000 0.00142 0.00142 2.69560 D95 -1.26597 0.00000 0.00000 -0.00165 -0.00165 -1.26762 D96 0.45543 0.00000 0.00000 -0.00103 -0.00103 0.45440 D97 1.26620 0.00000 0.00000 0.00142 0.00142 1.26763 D98 -0.45511 0.00000 0.00000 0.00072 0.00072 -0.45439 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003676 0.001800 NO RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-1.073064D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829588 -0.366580 0.045344 2 6 0 -0.829280 -1.774334 0.046541 3 6 0 0.113146 -2.434121 0.820611 4 6 0 0.559738 -1.847457 2.144232 5 6 0 0.559406 -0.289280 2.142908 6 6 0 0.112542 0.294936 0.818298 7 1 0 -1.395264 0.173166 -0.711677 8 1 0 -1.394720 -2.315614 -0.709559 9 1 0 0.215647 -3.514350 0.727484 10 1 0 -0.129608 -2.209768 2.919529 11 1 0 -0.130070 0.074056 2.917608 12 1 0 0.214568 1.375050 0.723327 13 6 0 3.720507 -1.068618 1.038030 14 6 0 2.028674 -0.375515 -0.295737 15 6 0 2.028978 -1.764733 -0.294551 16 1 0 3.553102 -1.067723 2.123867 17 1 0 1.748641 0.273734 -1.108492 18 1 0 1.749241 -2.415483 -1.106206 19 1 0 4.797241 -1.068568 0.822968 20 1 0 1.542755 -2.251468 2.410080 21 1 0 1.542257 0.115603 2.408043 22 8 0 3.111864 0.078675 0.452977 23 8 0 3.112360 -2.217174 0.454948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400940 1.386603 0.000000 4 C 2.920369 2.516948 1.515121 0.000000 5 C 2.516954 2.920375 2.558898 1.558177 0.000000 6 C 1.386604 2.400941 2.729058 2.558893 1.515120 7 H 1.088299 2.165176 3.379519 4.007638 3.490450 8 H 2.165176 1.088299 2.151541 3.490445 4.007644 9 H 3.386190 2.140843 1.089070 2.214522 3.538739 10 H 3.485434 2.988846 2.124786 1.098887 2.183152 11 H 2.988878 3.485466 3.278338 2.183153 1.098886 12 H 2.140840 3.386189 3.811762 3.538738 2.214524 13 C 4.709740 4.709739 3.863279 3.438129 3.438122 14 C 2.878555 3.200274 3.025449 3.205906 2.848363 15 C 3.200275 2.878554 2.315617 2.848363 3.205902 16 H 4.901003 4.901005 3.924133 3.093319 3.093307 17 H 2.896309 3.489178 3.705234 4.061176 3.507544 18 H 3.489188 2.896319 2.527801 3.507552 4.061181 19 H 5.723521 5.723519 4.879086 4.506532 4.506525 20 H 3.843539 3.382384 2.145590 1.095546 2.211004 21 H 3.382380 3.843532 3.326167 2.211004 1.095546 22 O 3.987412 4.373950 3.929581 3.617136 3.083228 23 O 4.373948 3.987408 3.029201 3.083220 3.617120 6 7 8 9 10 6 C 0.000000 7 H 2.151541 0.000000 8 H 3.379521 2.488780 0.000000 9 H 3.811763 4.273639 2.468875 0.000000 10 H 3.278315 4.523926 3.844736 2.574139 0.000000 11 H 2.124795 3.844769 4.523960 4.218154 2.283825 12 H 1.089071 2.468870 4.273637 4.889402 4.218137 13 C 3.863285 5.547487 5.547487 4.285101 4.434596 14 C 2.315630 3.492479 3.956623 3.766476 4.284927 15 C 3.025458 3.956624 3.492479 2.719170 3.897160 16 H 3.924131 5.836646 5.836650 4.367434 3.936965 17 H 2.527803 3.170444 4.092016 4.480007 5.091222 18 H 3.705249 4.092024 3.170457 2.630939 4.447351 19 H 4.879095 6.499550 6.499550 5.194417 5.474645 20 H 3.326177 4.925055 4.285444 2.487412 1.748735 21 H 2.145585 4.285439 4.925047 4.214348 2.909312 22 O 3.029218 4.656129 5.233871 4.623122 4.672043 23 O 3.929583 5.233871 4.656129 3.185575 4.072415 11 12 13 14 15 11 H 0.000000 12 H 2.574147 0.000000 13 C 4.434576 4.285109 0.000000 14 C 3.897163 2.719182 2.263100 0.000000 15 C 4.284927 3.766483 2.263099 1.389219 0.000000 16 H 3.936933 4.367432 1.098667 2.942366 2.942367 17 H 4.447348 2.630938 3.209006 1.077271 2.212789 18 H 5.091237 4.480017 3.209000 2.212785 1.077271 19 H 5.474623 5.194428 1.098001 3.065417 3.065416 20 H 2.909294 4.214362 2.832712 3.328177 2.790762 21 H 1.748731 2.487415 2.832682 2.790738 3.328149 22 O 4.072415 3.185593 1.424435 1.392896 2.264860 23 O 4.672021 4.623126 1.424432 2.264864 1.392899 16 17 18 19 20 16 H 0.000000 17 H 3.937478 0.000000 18 H 3.937480 2.689218 0.000000 19 H 1.800061 3.850489 3.850480 0.000000 20 H 2.350460 4.335825 3.526160 3.809180 0.000000 21 H 2.350429 3.526133 4.335802 3.809152 2.367071 22 O 2.073836 2.081972 3.241699 2.072089 3.423729 23 O 2.073833 3.241711 2.081975 2.072090 2.507464 21 22 23 21 H 0.000000 22 O 2.507451 0.000000 23 O 3.423689 2.295849 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.109645 -0.703880 -0.726677 2 6 0 2.109644 0.703875 -0.726682 3 6 0 1.194043 1.364528 0.078228 4 6 0 0.792329 0.779093 1.416691 5 6 0 0.792320 -0.779084 1.416698 6 6 0 1.194051 -1.364529 0.078246 7 1 0 2.649310 -1.244396 -1.501918 8 1 0 2.649311 1.244385 -1.501927 9 1 0 1.088659 2.444700 -0.012312 10 1 0 1.507552 1.141916 2.167934 11 1 0 1.507516 -1.141909 2.167967 12 1 0 1.088669 -2.444702 -0.012293 13 6 0 -2.404168 0.000001 0.418614 14 6 0 -0.758510 -0.694612 -0.970971 15 6 0 -0.758510 0.694607 -0.970972 16 1 0 -2.200161 -0.000003 1.498174 17 1 0 -0.506229 -1.344616 -1.792166 18 1 0 -0.506241 1.344603 -1.792178 19 1 0 -3.487555 0.000002 0.240065 20 1 0 -0.181065 1.183546 1.715261 21 1 0 -0.181085 -1.183525 1.715247 22 8 0 -1.815863 -1.147924 -0.185686 23 8 0 -1.815856 1.147925 -0.185677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100724 1.0127365 0.9486744 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5327481270 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\Exo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000297 0.000037 0.000074 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000659 0.000001265 0.000003230 2 6 0.000000048 -0.000001255 0.000001039 3 6 -0.000000125 0.000001923 0.000000847 4 6 -0.000000094 -0.000000244 0.000001324 5 6 0.000000485 -0.000000106 0.000000761 6 6 -0.000001259 -0.000001474 -0.000000789 7 1 0.000000681 -0.000000155 -0.000000515 8 1 0.000000841 0.000000196 -0.000000606 9 1 0.000000166 0.000000158 -0.000001885 10 1 0.000000350 -0.000000365 0.000000840 11 1 -0.000000503 0.000000448 0.000000430 12 1 0.000000397 -0.000000147 -0.000001423 13 6 0.000003174 0.000000852 0.000000476 14 6 -0.000001868 0.000000243 -0.000001985 15 6 -0.000002788 -0.000001530 -0.000001136 16 1 -0.000001874 0.000000134 -0.000001242 17 1 -0.000000985 -0.000000005 0.000000402 18 1 -0.000001212 -0.000000556 0.000000685 19 1 -0.000000387 -0.000000057 -0.000000223 20 1 0.000000639 -0.000001048 -0.000000243 21 1 0.000001027 0.000000973 -0.000000095 22 8 0.000002049 0.000003581 0.000001465 23 8 0.000000578 -0.000002832 -0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003230 RMS 0.000000624 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03860 0.00091 0.00106 0.00219 0.00481 Eigenvalues --- 0.00516 0.01369 0.01409 0.01473 0.01492 Eigenvalues --- 0.01786 0.01989 0.02302 0.02350 0.02529 Eigenvalues --- 0.02899 0.03115 0.03309 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05455 0.06142 0.06463 Eigenvalues --- 0.08226 0.08331 0.08879 0.09350 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15486 0.16208 Eigenvalues --- 0.16908 0.18911 0.23050 0.23914 0.25532 Eigenvalues --- 0.26020 0.27571 0.28226 0.29807 0.30385 Eigenvalues --- 0.30981 0.32068 0.33294 0.33995 0.35164 Eigenvalues --- 0.35186 0.36042 0.36146 0.38809 0.38925 Eigenvalues --- 0.40739 0.40986 0.43196 Eigenvectors required to have negative eigenvalues: R16 R8 D85 D87 D91 1 0.56559 0.56458 0.17166 -0.17061 -0.15033 D94 R21 D83 D81 D5 1 0.14941 -0.13090 0.11667 -0.11535 0.10656 RFO step: Lambda0=3.556713951D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006394 RMS(Int)= 0.00000001 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 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37588 0.00000 0.00000 0.00000 0.00000 4.37588 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37591 0.00000 0.00000 -0.00002 -0.00002 4.37589 R17 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R18 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R19 2.69179 0.00000 0.00000 0.00000 0.00000 2.69180 R20 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R21 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R26 4.44173 0.00000 0.00000 -0.00054 -0.00054 4.44118 R27 4.44167 0.00000 0.00000 -0.00047 -0.00047 4.44120 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A3 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A5 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A6 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A8 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A9 1.72736 0.00000 0.00000 -0.00002 -0.00002 1.72735 A10 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A11 1.63576 0.00000 0.00000 0.00002 0.00002 1.63578 A12 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A13 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A14 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A15 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A16 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A17 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A18 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A19 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A21 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A22 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87946 A23 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A26 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A27 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72735 A28 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A29 1.63575 0.00000 0.00000 0.00003 0.00003 1.63578 A30 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A31 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A32 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A33 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A34 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A35 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A36 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A37 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A38 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A39 1.86553 0.00000 0.00000 0.00003 0.00003 1.86556 A40 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A41 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A42 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A43 1.86430 0.00000 0.00000 0.00000 0.00000 1.86430 A44 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54414 A45 1.86552 0.00000 0.00000 0.00005 0.00005 1.86556 A46 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A47 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A48 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A49 1.82374 0.00000 0.00000 0.00021 0.00021 1.82395 A50 1.82374 0.00000 0.00000 0.00021 0.00021 1.82395 A51 1.05538 0.00000 0.00000 0.00014 0.00014 1.05552 A52 2.15577 0.00000 0.00000 -0.00007 -0.00007 2.15570 A53 2.15579 0.00000 0.00000 -0.00010 -0.00010 2.15569 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90003 D3 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90003 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60091 0.00000 0.00000 -0.00002 -0.00002 -0.60093 D6 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D7 1.13882 0.00000 0.00000 0.00001 0.00001 1.13882 D8 2.78346 0.00000 0.00000 0.00003 0.00003 2.78349 D9 0.09752 0.00000 0.00000 0.00002 0.00002 0.09754 D10 -1.76000 0.00000 0.00000 0.00006 0.00006 -1.75994 D11 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D12 -2.99634 0.00000 0.00000 0.00003 0.00003 -2.99630 D13 -1.13881 0.00000 0.00000 -0.00001 -0.00001 -1.13882 D14 -2.78345 0.00000 0.00000 -0.00004 -0.00004 -2.78349 D15 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D16 1.76000 0.00000 0.00000 -0.00006 -0.00006 1.75994 D17 -0.56922 0.00000 0.00000 0.00000 0.00000 -0.56921 D18 1.53597 0.00000 0.00000 0.00000 0.00000 1.53597 D19 -2.75004 0.00000 0.00000 0.00000 0.00000 -2.75004 D20 3.01203 0.00000 0.00000 -0.00002 -0.00002 3.01201 D21 -1.16597 0.00000 0.00000 -0.00002 -0.00002 -1.16599 D22 0.83121 0.00000 0.00000 -0.00003 -0.00003 0.83118 D23 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D24 -2.95581 0.00000 0.00000 0.00000 0.00000 -2.95581 D25 -0.95863 0.00000 0.00000 -0.00001 -0.00001 -0.95863 D26 0.98650 0.00000 0.00000 0.00001 0.00001 0.98651 D27 -1.25623 0.00000 0.00000 0.00001 0.00001 -1.25622 D28 3.02077 0.00000 0.00000 0.00003 0.00003 3.02080 D29 -1.13275 0.00000 0.00000 0.00001 0.00001 -1.13274 D30 2.90770 0.00000 0.00000 0.00001 0.00001 2.90771 D31 0.90152 0.00000 0.00000 0.00002 0.00002 0.90154 D32 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D33 0.87103 0.00000 0.00000 -0.00001 -0.00001 0.87103 D34 -1.13515 0.00000 0.00000 0.00001 0.00001 -1.13514 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 2.08921 0.00000 0.00000 -0.00003 -0.00003 2.08918 D37 -2.15997 0.00000 0.00000 -0.00003 -0.00003 -2.16000 D38 -2.08916 0.00000 0.00000 -0.00002 -0.00002 -2.08918 D39 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D40 2.03404 0.00000 0.00000 -0.00003 -0.00003 2.03401 D41 2.16001 0.00000 0.00000 -0.00002 -0.00002 2.15999 D42 -2.03398 0.00000 0.00000 -0.00003 -0.00003 -2.03401 D43 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D44 1.77124 0.00000 0.00000 0.00001 0.00001 1.77125 D45 -0.42032 0.00000 0.00000 0.00002 0.00002 -0.42031 D46 -2.49224 0.00000 0.00000 0.00002 0.00002 -2.49222 D47 0.56919 0.00000 0.00000 0.00003 0.00003 0.56922 D48 -3.01204 0.00000 0.00000 0.00003 0.00003 -3.01201 D49 -1.22221 0.00000 0.00000 0.00002 0.00002 -1.22219 D50 -1.53600 0.00000 0.00000 0.00004 0.00004 -1.53597 D51 1.16595 0.00000 0.00000 0.00004 0.00004 1.16600 D52 2.95579 0.00000 0.00000 0.00003 0.00003 2.95582 D53 2.75000 0.00000 0.00000 0.00004 0.00004 2.75004 D54 -0.83122 0.00000 0.00000 0.00004 0.00004 -0.83118 D55 0.95861 0.00000 0.00000 0.00003 0.00003 0.95864 D56 0.42029 0.00000 0.00000 0.00001 0.00001 0.42031 D57 -1.77126 0.00000 0.00000 0.00001 0.00001 -1.77125 D58 2.49221 0.00000 0.00000 0.00001 0.00001 2.49223 D59 -0.98651 0.00000 0.00000 0.00000 0.00000 -0.98651 D60 1.25623 0.00000 0.00000 -0.00001 -0.00001 1.25622 D61 -3.02077 0.00000 0.00000 -0.00002 -0.00002 -3.02079 D62 1.13275 0.00000 0.00000 0.00000 0.00000 1.13274 D63 -2.90770 0.00000 0.00000 -0.00001 -0.00001 -2.90771 D64 -0.90152 0.00000 0.00000 -0.00002 -0.00002 -0.90154 D65 -3.11377 0.00000 0.00000 0.00001 0.00001 -3.11376 D66 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D67 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D68 -2.59464 0.00000 0.00000 0.00010 0.00010 -2.59453 D69 2.59464 0.00000 0.00000 -0.00011 -0.00011 2.59453 D70 1.57636 0.00000 0.00000 0.00009 0.00009 1.57645 D71 0.48245 0.00000 0.00000 -0.00012 -0.00012 0.48233 D72 -0.48244 0.00000 0.00000 0.00011 0.00011 -0.48233 D73 -1.57634 0.00000 0.00000 -0.00011 -0.00011 -1.57645 D74 -1.92752 0.00000 0.00000 0.00028 0.00028 -1.92724 D75 2.24061 0.00000 0.00000 0.00026 0.00026 2.24087 D76 0.15808 0.00000 0.00000 0.00027 0.00027 0.15835 D77 1.92753 0.00000 0.00000 -0.00029 -0.00029 1.92724 D78 -2.24060 0.00000 0.00000 -0.00027 -0.00027 -2.24088 D79 -0.15808 0.00000 0.00000 -0.00028 -0.00028 -0.15835 D80 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D81 1.76583 0.00000 0.00000 -0.00004 -0.00004 1.76579 D82 -2.00969 0.00000 0.00000 -0.00006 -0.00006 -2.00975 D83 -1.76581 0.00000 0.00000 0.00002 0.00002 -1.76580 D84 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D85 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50764 D86 2.00971 0.00000 0.00000 0.00003 0.00003 2.00974 D87 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D88 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D89 1.91017 0.00000 0.00000 -0.00014 -0.00014 1.91003 D90 -0.09874 0.00000 0.00000 -0.00016 -0.00016 -0.09890 D91 -2.69562 0.00000 0.00000 -0.00015 -0.00015 -2.69577 D92 -1.91018 0.00000 0.00000 0.00016 0.00016 -1.91002 D93 0.09872 0.00000 0.00000 0.00018 0.00018 0.09891 D94 2.69560 0.00000 0.00000 0.00018 0.00018 2.69577 D95 -1.26762 0.00000 0.00000 -0.00014 -0.00014 -1.26776 D96 0.45440 0.00000 0.00000 0.00001 0.00001 0.45442 D97 1.26763 0.00000 0.00000 0.00013 0.00013 1.26776 D98 -0.45439 0.00000 0.00000 -0.00002 -0.00002 -0.45442 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.089704D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3156 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0955 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,21) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,14) 2.3156 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0987 -DE/DX = 0.0 ! ! R18 R(13,19) 1.098 -DE/DX = 0.0 ! ! R19 R(13,22) 1.4244 -DE/DX = 0.0 ! ! R20 R(13,23) 1.4244 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3892 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0773 -DE/DX = 0.0 ! ! R23 R(14,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R25 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(16,20) 2.3505 -DE/DX = 0.0 ! ! R27 R(16,21) 2.3504 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.454 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7792 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2859 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.454 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2859 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2506 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2222 -DE/DX = 0.0 ! ! A9 A(2,3,15) 98.9706 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5325 -DE/DX = 0.0 ! ! A11 A(4,3,15) 93.722 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.6529 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7307 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6851 -DE/DX = 0.0 ! ! A15 A(3,4,20) 109.4923 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.2793 -DE/DX = 0.0 ! ! A17 A(5,4,20) 111.6646 -DE/DX = 0.0 ! ! A18 A(10,4,20) 105.6693 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7305 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2794 -DE/DX = 0.0 ! ! A21 A(4,5,21) 111.6647 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6859 -DE/DX = 0.0 ! ! A23 A(6,5,21) 109.492 -DE/DX = 0.0 ! ! A24 A(11,5,21) 105.669 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2511 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2219 -DE/DX = 0.0 ! ! A27 A(1,6,14) 98.9701 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5328 -DE/DX = 0.0 ! ! A29 A(5,6,14) 93.7215 -DE/DX = 0.0 ! ! A30 A(12,6,14) 99.6529 -DE/DX = 0.0 ! ! A31 A(16,13,19) 110.0597 -DE/DX = 0.0 ! ! A32 A(16,13,22) 109.8871 -DE/DX = 0.0 ! ! A33 A(16,13,23) 109.887 -DE/DX = 0.0 ! ! A34 A(19,13,22) 109.7871 -DE/DX = 0.0 ! ! A35 A(19,13,23) 109.7874 -DE/DX = 0.0 ! ! A36 A(22,13,23) 107.3909 -DE/DX = 0.0 ! ! A37 A(6,14,15) 106.8162 -DE/DX = 0.0 ! ! A38 A(6,14,17) 88.474 -DE/DX = 0.0 ! ! A39 A(6,14,22) 106.8868 -DE/DX = 0.0 ! ! A40 A(15,14,17) 127.1123 -DE/DX = 0.0 ! ! A41 A(15,14,22) 108.9927 -DE/DX = 0.0 ! ! A42 A(17,14,22) 114.2782 -DE/DX = 0.0 ! ! A43 A(3,15,14) 106.8164 -DE/DX = 0.0 ! ! A44 A(3,15,18) 88.4746 -DE/DX = 0.0 ! ! A45 A(3,15,23) 106.8864 -DE/DX = 0.0 ! ! A46 A(14,15,18) 127.1119 -DE/DX = 0.0 ! ! A47 A(14,15,23) 108.9928 -DE/DX = 0.0 ! ! A48 A(18,15,23) 114.2782 -DE/DX = 0.0 ! ! A49 A(13,16,20) 104.4929 -DE/DX = 0.0 ! ! A50 A(13,16,21) 104.4928 -DE/DX = 0.0 ! ! A51 A(20,16,21) 60.4686 -DE/DX = 0.0 ! ! A52 A(4,20,16) 123.5163 -DE/DX = 0.0 ! ! A53 A(5,21,16) 123.5178 -DE/DX = 0.0 ! ! A54 A(13,22,14) 106.8833 -DE/DX = 0.0 ! ! A55 A(13,23,15) 106.8832 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1623 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1617 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4297 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6772 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 65.2493 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4806 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5874 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) -100.8404 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4307 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6774 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -65.2491 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4799 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.588 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 100.8404 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.6138 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 88.0044 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) -157.5656 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.5766 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.8053 -DE/DX = 0.0 ! ! D22 D(9,3,4,20) 47.6248 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 70.0264 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) -169.3554 -DE/DX = 0.0 ! ! D25 D(15,3,4,20) -54.9254 -DE/DX = 0.0 ! ! D26 D(2,3,15,14) 56.5223 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) -71.9769 -DE/DX = 0.0 ! ! D28 D(2,3,15,23) 173.0771 -DE/DX = 0.0 ! ! D29 D(4,3,15,14) -64.9018 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) 166.5991 -DE/DX = 0.0 ! ! D31 D(4,3,15,23) 51.6531 -DE/DX = 0.0 ! ! D32 D(9,3,15,14) 178.4057 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) 49.9065 -DE/DX = 0.0 ! ! D34 D(9,3,15,23) -65.0395 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0009 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.7029 -DE/DX = 0.0 ! ! D37 D(3,4,5,21) -123.7571 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.7002 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0018 -DE/DX = 0.0 ! ! D40 D(10,4,5,21) 116.5418 -DE/DX = 0.0 ! ! D41 D(20,4,5,6) 123.7595 -DE/DX = 0.0 ! ! D42 D(20,4,5,11) -116.5385 -DE/DX = 0.0 ! ! D43 D(20,4,5,21) 0.0015 -DE/DX = 0.0 ! ! D44 D(3,4,20,16) 101.4845 -DE/DX = 0.0 ! ! D45 D(5,4,20,16) -24.0827 -DE/DX = 0.0 ! ! D46 D(10,4,20,16) -142.7948 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6121 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5771 -DE/DX = 0.0 ! ! D49 D(4,5,6,14) -70.0272 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -88.0065 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.8042 -DE/DX = 0.0 ! ! D52 D(11,5,6,14) 169.3541 -DE/DX = 0.0 ! ! D53 D(21,5,6,1) 157.5636 -DE/DX = 0.0 ! ! D54 D(21,5,6,12) -47.6257 -DE/DX = 0.0 ! ! D55 D(21,5,6,14) 54.9242 -DE/DX = 0.0 ! ! D56 D(4,5,21,16) 24.081 -DE/DX = 0.0 ! ! D57 D(6,5,21,16) -101.4856 -DE/DX = 0.0 ! ! D58 D(11,5,21,16) 142.7932 -DE/DX = 0.0 ! ! D59 D(1,6,14,15) -56.5227 -DE/DX = 0.0 ! ! D60 D(1,6,14,17) 71.9766 -DE/DX = 0.0 ! ! D61 D(1,6,14,22) -173.0776 -DE/DX = 0.0 ! ! D62 D(5,6,14,15) 64.9016 -DE/DX = 0.0 ! ! D63 D(5,6,14,17) -166.599 -DE/DX = 0.0 ! ! D64 D(5,6,14,22) -51.6532 -DE/DX = 0.0 ! ! D65 D(12,6,14,15) -178.4056 -DE/DX = 0.0 ! ! D66 D(12,6,14,17) -49.9063 -DE/DX = 0.0 ! ! D67 D(12,6,14,22) 65.0396 -DE/DX = 0.0 ! ! D68 D(19,13,16,20) -148.6617 -DE/DX = 0.0 ! ! D69 D(19,13,16,21) 148.6621 -DE/DX = 0.0 ! ! D70 D(22,13,16,20) 90.3185 -DE/DX = 0.0 ! ! D71 D(22,13,16,21) 27.6424 -DE/DX = 0.0 ! ! D72 D(23,13,16,20) -27.6416 -DE/DX = 0.0 ! ! D73 D(23,13,16,21) -90.3178 -DE/DX = 0.0 ! ! D74 D(16,13,22,14) -110.4388 -DE/DX = 0.0 ! ! D75 D(19,13,22,14) 128.3777 -DE/DX = 0.0 ! ! D76 D(23,13,22,14) 9.0575 -DE/DX = 0.0 ! ! D77 D(16,13,23,15) 110.4392 -DE/DX = 0.0 ! ! D78 D(19,13,23,15) -128.3771 -DE/DX = 0.0 ! ! D79 D(22,13,23,15) -9.0571 -DE/DX = 0.0 ! ! D80 D(6,14,15,3) 0.0002 -DE/DX = 0.0 ! ! D81 D(6,14,15,18) 101.1749 -DE/DX = 0.0 ! ! D82 D(6,14,15,23) -115.147 -DE/DX = 0.0 ! ! D83 D(17,14,15,3) -101.1737 -DE/DX = 0.0 ! ! D84 D(17,14,15,18) 0.0009 -DE/DX = 0.0 ! ! D85 D(17,14,15,23) 143.6791 -DE/DX = 0.0 ! ! D86 D(22,14,15,3) 115.1478 -DE/DX = 0.0 ! ! D87 D(22,14,15,18) -143.6775 -DE/DX = 0.0 ! ! D88 D(22,14,15,23) 0.0006 -DE/DX = 0.0 ! ! D89 D(6,14,22,13) 109.4446 -DE/DX = 0.0 ! ! D90 D(15,14,22,13) -5.6574 -DE/DX = 0.0 ! ! D91 D(17,14,22,13) -154.4477 -DE/DX = 0.0 ! ! D92 D(3,15,23,13) -109.4455 -DE/DX = 0.0 ! ! D93 D(14,15,23,13) 5.6565 -DE/DX = 0.0 ! ! D94 D(18,15,23,13) 154.4463 -DE/DX = 0.0 ! ! D95 D(13,16,20,4) -72.629 -DE/DX = 0.0 ! ! D96 D(21,16,20,4) 26.0355 -DE/DX = 0.0 ! ! D97 D(13,16,21,5) 72.6297 -DE/DX = 0.0 ! ! D98 D(20,16,21,5) -26.0348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829588 -0.366580 0.045344 2 6 0 -0.829280 -1.774334 0.046541 3 6 0 0.113146 -2.434121 0.820611 4 6 0 0.559738 -1.847457 2.144232 5 6 0 0.559406 -0.289280 2.142908 6 6 0 0.112542 0.294936 0.818298 7 1 0 -1.395264 0.173166 -0.711677 8 1 0 -1.394720 -2.315614 -0.709559 9 1 0 0.215647 -3.514350 0.727484 10 1 0 -0.129608 -2.209768 2.919529 11 1 0 -0.130070 0.074056 2.917608 12 1 0 0.214568 1.375050 0.723327 13 6 0 3.720507 -1.068618 1.038030 14 6 0 2.028674 -0.375515 -0.295737 15 6 0 2.028978 -1.764733 -0.294551 16 1 0 3.553102 -1.067723 2.123867 17 1 0 1.748641 0.273734 -1.108492 18 1 0 1.749241 -2.415483 -1.106206 19 1 0 4.797241 -1.068568 0.822968 20 1 0 1.542755 -2.251468 2.410080 21 1 0 1.542257 0.115603 2.408043 22 8 0 3.111864 0.078675 0.452977 23 8 0 3.112360 -2.217174 0.454948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400940 1.386603 0.000000 4 C 2.920369 2.516948 1.515121 0.000000 5 C 2.516954 2.920375 2.558898 1.558177 0.000000 6 C 1.386604 2.400941 2.729058 2.558893 1.515120 7 H 1.088299 2.165176 3.379519 4.007638 3.490450 8 H 2.165176 1.088299 2.151541 3.490445 4.007644 9 H 3.386190 2.140843 1.089070 2.214522 3.538739 10 H 3.485434 2.988846 2.124786 1.098887 2.183152 11 H 2.988878 3.485466 3.278338 2.183153 1.098886 12 H 2.140840 3.386189 3.811762 3.538738 2.214524 13 C 4.709740 4.709739 3.863279 3.438129 3.438122 14 C 2.878555 3.200274 3.025449 3.205906 2.848363 15 C 3.200275 2.878554 2.315617 2.848363 3.205902 16 H 4.901003 4.901005 3.924133 3.093319 3.093307 17 H 2.896309 3.489178 3.705234 4.061176 3.507544 18 H 3.489188 2.896319 2.527801 3.507552 4.061181 19 H 5.723521 5.723519 4.879086 4.506532 4.506525 20 H 3.843539 3.382384 2.145590 1.095546 2.211004 21 H 3.382380 3.843532 3.326167 2.211004 1.095546 22 O 3.987412 4.373950 3.929581 3.617136 3.083228 23 O 4.373948 3.987408 3.029201 3.083220 3.617120 6 7 8 9 10 6 C 0.000000 7 H 2.151541 0.000000 8 H 3.379521 2.488780 0.000000 9 H 3.811763 4.273639 2.468875 0.000000 10 H 3.278315 4.523926 3.844736 2.574139 0.000000 11 H 2.124795 3.844769 4.523960 4.218154 2.283825 12 H 1.089071 2.468870 4.273637 4.889402 4.218137 13 C 3.863285 5.547487 5.547487 4.285101 4.434596 14 C 2.315630 3.492479 3.956623 3.766476 4.284927 15 C 3.025458 3.956624 3.492479 2.719170 3.897160 16 H 3.924131 5.836646 5.836650 4.367434 3.936965 17 H 2.527803 3.170444 4.092016 4.480007 5.091222 18 H 3.705249 4.092024 3.170457 2.630939 4.447351 19 H 4.879095 6.499550 6.499550 5.194417 5.474645 20 H 3.326177 4.925055 4.285444 2.487412 1.748735 21 H 2.145585 4.285439 4.925047 4.214348 2.909312 22 O 3.029218 4.656129 5.233871 4.623122 4.672043 23 O 3.929583 5.233871 4.656129 3.185575 4.072415 11 12 13 14 15 11 H 0.000000 12 H 2.574147 0.000000 13 C 4.434576 4.285109 0.000000 14 C 3.897163 2.719182 2.263100 0.000000 15 C 4.284927 3.766483 2.263099 1.389219 0.000000 16 H 3.936933 4.367432 1.098667 2.942366 2.942367 17 H 4.447348 2.630938 3.209006 1.077271 2.212789 18 H 5.091237 4.480017 3.209000 2.212785 1.077271 19 H 5.474623 5.194428 1.098001 3.065417 3.065416 20 H 2.909294 4.214362 2.832712 3.328177 2.790762 21 H 1.748731 2.487415 2.832682 2.790738 3.328149 22 O 4.072415 3.185593 1.424435 1.392896 2.264860 23 O 4.672021 4.623126 1.424432 2.264864 1.392899 16 17 18 19 20 16 H 0.000000 17 H 3.937478 0.000000 18 H 3.937480 2.689218 0.000000 19 H 1.800061 3.850489 3.850480 0.000000 20 H 2.350460 4.335825 3.526160 3.809180 0.000000 21 H 2.350429 3.526133 4.335802 3.809152 2.367071 22 O 2.073836 2.081972 3.241699 2.072089 3.423729 23 O 2.073833 3.241711 2.081975 2.072090 2.507464 21 22 23 21 H 0.000000 22 O 2.507451 0.000000 23 O 3.423689 2.295849 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.109645 -0.703880 -0.726677 2 6 0 2.109644 0.703875 -0.726682 3 6 0 1.194043 1.364528 0.078228 4 6 0 0.792329 0.779093 1.416691 5 6 0 0.792320 -0.779084 1.416698 6 6 0 1.194051 -1.364529 0.078246 7 1 0 2.649310 -1.244396 -1.501918 8 1 0 2.649311 1.244385 -1.501927 9 1 0 1.088659 2.444700 -0.012312 10 1 0 1.507552 1.141916 2.167934 11 1 0 1.507516 -1.141909 2.167967 12 1 0 1.088669 -2.444702 -0.012293 13 6 0 -2.404168 0.000001 0.418614 14 6 0 -0.758510 -0.694612 -0.970971 15 6 0 -0.758510 0.694607 -0.970972 16 1 0 -2.200161 -0.000003 1.498174 17 1 0 -0.506229 -1.344616 -1.792166 18 1 0 -0.506241 1.344603 -1.792178 19 1 0 -3.487555 0.000002 0.240065 20 1 0 -0.181065 1.183546 1.715261 21 1 0 -0.181085 -1.183525 1.715247 22 8 0 -1.815863 -1.147924 -0.185686 23 8 0 -1.815856 1.147925 -0.185677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100724 1.0127365 0.9486744 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 2 2S 0.00010 0.00006 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 6 3S -0.00108 -0.00044 0.00019 0.00041 0.00110 7 3PX 0.00044 0.00016 -0.00024 0.00002 -0.00054 8 3PY -0.00024 0.00012 0.00025 -0.00017 0.00035 9 3PZ -0.00028 -0.00005 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 12 4ZZ 0.00003 0.00003 -0.00003 -0.00007 0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00002 0.00002 -0.00002 0.00000 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S -0.00002 0.00001 -0.00002 -0.00008 -0.00004 17 2S -0.00009 0.00007 -0.00007 -0.00010 -0.00006 18 2PX 0.00001 0.00000 0.00002 0.00007 0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 20 2PZ 0.00001 -0.00002 0.00001 0.00003 -0.00001 21 3S 0.00103 -0.00055 0.00019 0.00041 -0.00110 22 3PX -0.00042 0.00020 -0.00024 0.00002 0.00054 23 3PY -0.00025 -0.00010 -0.00025 0.00017 0.00035 24 3PZ 0.00027 -0.00008 0.00019 -0.00007 -0.00056 25 4XX -0.00001 0.00000 -0.00001 -0.00006 -0.00003 26 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 27 4ZZ -0.00003 0.00003 -0.00003 -0.00007 -0.00004 28 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 29 4XZ -0.00002 0.00002 -0.00002 0.00000 -0.00001 30 4YZ 0.00001 0.00000 0.00000 0.00006 0.00006 31 3 C 1S 0.00002 -0.00001 0.00004 -0.00011 -0.00022 32 2S 0.00012 -0.00009 0.00012 -0.00041 -0.00085 33 2PX 0.00000 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00102 0.00053 -0.00079 0.00148 0.00369 37 3PX 0.00002 0.00013 0.00019 -0.00090 -0.00076 38 3PY 0.00046 -0.00017 0.00067 -0.00037 -0.00137 39 3PZ -0.00003 -0.00023 -0.00037 0.00000 -0.00002 40 4XX -0.00002 0.00002 0.00004 -0.00005 -0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ 0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY 0.00001 -0.00002 -0.00002 0.00007 0.00010 44 4XZ 0.00002 0.00000 0.00003 0.00009 0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 0.00005 46 4 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 47 2S -0.00003 -0.00005 -0.00005 -0.00012 -0.00029 48 2PX 0.00003 0.00000 0.00006 0.00013 0.00015 49 2PY 0.00001 0.00001 0.00004 0.00004 -0.00001 50 2PZ 0.00002 -0.00002 0.00000 0.00020 0.00028 51 3S 0.00038 0.00031 0.00051 -0.00023 0.00029 52 3PX 0.00003 -0.00012 -0.00002 -0.00054 -0.00141 53 3PY -0.00018 0.00009 0.00001 -0.00019 -0.00084 54 3PZ -0.00045 0.00011 -0.00041 -0.00027 -0.00056 55 4XX -0.00003 0.00000 -0.00003 -0.00006 -0.00011 56 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 57 4ZZ 0.00000 -0.00003 0.00002 -0.00011 -0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 59 4XZ -0.00003 0.00001 -0.00003 -0.00001 -0.00003 60 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 61 5 C 1S 0.00001 -0.00001 -0.00002 -0.00010 0.00014 62 2S 0.00002 -0.00005 -0.00005 -0.00012 0.00029 63 2PX -0.00003 0.00000 0.00006 0.00013 -0.00015 64 2PY 0.00001 -0.00001 -0.00004 -0.00004 -0.00001 65 2PZ -0.00003 -0.00002 0.00000 0.00020 -0.00027 66 3S -0.00035 0.00035 0.00051 -0.00023 -0.00029 67 3PX -0.00005 -0.00011 -0.00002 -0.00054 0.00141 68 3PY -0.00019 -0.00007 -0.00001 0.00019 -0.00084 69 3PZ 0.00046 0.00006 -0.00041 -0.00027 0.00056 70 4XX 0.00003 0.00000 -0.00003 -0.00006 0.00011 71 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 72 4ZZ -0.00001 -0.00003 0.00002 -0.00011 0.00016 73 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 74 4XZ 0.00003 0.00001 -0.00003 -0.00001 0.00003 75 4YZ 0.00001 0.00000 0.00001 0.00004 0.00003 76 6 C 1S -0.00002 -0.00001 0.00004 -0.00011 0.00022 77 2S -0.00013 -0.00007 0.00012 -0.00041 0.00085 78 2PX 0.00000 -0.00002 -0.00003 0.00010 -0.00008 79 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 80 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 81 3S 0.00107 0.00041 -0.00079 0.00148 -0.00369 82 3PX -0.00001 0.00013 0.00019 -0.00090 0.00076 83 3PY 0.00047 0.00012 -0.00067 0.00037 -0.00137 84 3PZ 0.00000 -0.00024 -0.00037 0.00000 0.00002 85 4XX 0.00002 0.00002 0.00004 -0.00005 0.00013 86 4YY -0.00001 -0.00001 0.00004 -0.00020 0.00028 87 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 88 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 89 4XZ -0.00002 0.00000 0.00003 0.00009 -0.00012 90 4YZ 0.00001 -0.00001 -0.00002 -0.00003 0.00005 91 7 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 92 2S -0.00010 0.00002 0.00012 -0.00020 0.00028 93 8 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 94 2S 0.00010 0.00001 0.00012 -0.00020 -0.00028 95 9 H 1S 0.00001 -0.00001 -0.00002 -0.00006 -0.00005 96 2S -0.00010 0.00003 -0.00025 -0.00007 0.00001 97 10 H 1S 0.00002 -0.00002 0.00001 0.00005 0.00013 98 2S 0.00012 -0.00004 0.00012 0.00049 0.00082 99 11 H 1S -0.00003 -0.00002 0.00001 0.00005 -0.00013 100 2S -0.00012 -0.00003 0.00012 0.00049 -0.00082 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 102 2S 0.00010 0.00002 -0.00025 -0.00007 -0.00001 103 13 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 104 2S 0.00002 0.00035 0.04864 -0.00058 0.00000 105 2PX 0.00001 0.00016 0.00077 0.00008 0.00000 106 2PY -0.00042 0.00002 0.00000 0.00000 -0.00008 107 2PZ -0.00001 -0.00021 -0.00067 -0.00010 0.00000 108 3S -0.00015 -0.00285 -0.01350 0.00274 0.00000 109 3PX -0.00002 -0.00043 -0.00060 0.00136 0.00000 110 3PY 0.00114 -0.00006 0.00000 0.00000 -0.00025 111 3PZ 0.00003 0.00058 -0.00001 -0.00099 0.00000 112 4XX 0.00000 0.00008 -0.00875 0.00007 0.00000 113 4YY 0.00002 0.00039 -0.00875 0.00003 0.00000 114 4ZZ 0.00001 0.00010 -0.00878 0.00002 0.00000 115 4XY -0.00013 0.00001 0.00000 0.00000 0.00002 116 4XZ -0.00001 -0.00009 -0.00006 -0.00025 0.00000 117 4YZ 0.00017 -0.00001 0.00000 0.00000 -0.00003 118 14 C 1S 0.00001 0.00000 -0.00012 0.70225 -0.70215 119 2S 0.00019 0.00025 -0.00038 0.03461 -0.03559 120 2PX -0.00022 -0.00014 -0.00006 -0.00041 0.00036 121 2PY -0.00010 -0.00012 -0.00014 -0.00024 -0.00010 122 2PZ 0.00017 0.00011 0.00002 0.00060 -0.00067 123 3S -0.00185 -0.00129 0.00089 -0.00716 0.01899 124 3PX 0.00103 0.00040 -0.00066 -0.00005 -0.00024 125 3PY 0.00044 0.00047 0.00057 0.00047 0.00480 126 3PZ -0.00093 -0.00026 0.00080 -0.00080 0.00264 127 4XX 0.00011 0.00005 0.00007 -0.00639 0.00611 128 4YY 0.00015 -0.00001 -0.00003 -0.00645 0.00589 129 4ZZ 0.00006 0.00001 -0.00003 -0.00635 0.00604 130 4XY 0.00004 0.00007 -0.00004 0.00009 0.00002 131 4XZ -0.00006 -0.00004 -0.00018 -0.00019 0.00019 132 4YZ -0.00003 -0.00007 0.00000 0.00007 -0.00001 133 15 C 1S -0.00001 0.00000 -0.00012 0.70182 0.70259 134 2S -0.00016 0.00027 -0.00038 0.03459 0.03562 135 2PX 0.00021 -0.00017 -0.00006 -0.00041 -0.00036 136 2PY -0.00009 0.00013 0.00014 0.00024 -0.00010 137 2PZ -0.00016 0.00013 0.00002 0.00060 0.00067 138 3S 0.00170 -0.00148 0.00089 -0.00715 -0.01899 139 3PX -0.00098 0.00051 -0.00066 -0.00005 0.00024 140 3PY 0.00039 -0.00051 -0.00057 -0.00047 0.00480 141 3PZ 0.00090 -0.00036 0.00080 -0.00080 -0.00265 142 4XX -0.00011 0.00006 0.00007 -0.00639 -0.00611 143 4YY -0.00015 0.00000 -0.00003 -0.00645 -0.00590 144 4ZZ -0.00006 0.00002 -0.00003 -0.00634 -0.00605 145 4XY 0.00003 -0.00007 0.00004 -0.00009 0.00002 146 4XZ 0.00006 -0.00004 -0.00018 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-0.051751 0.006077 -0.000156 0.005698 -0.052127 8 H -0.051751 0.367130 -0.052127 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042416 0.361914 -0.051200 0.005215 0.000137 10 H 0.001688 -0.005863 -0.039435 0.375820 -0.034060 0.002384 11 H -0.005863 0.001688 0.002384 -0.034061 0.375820 -0.039434 12 H -0.042416 0.007379 0.000137 0.005215 -0.051200 0.361913 13 C -0.000126 -0.000126 0.000261 -0.000447 -0.000447 0.000261 14 C -0.016894 -0.022835 -0.006324 -0.014421 -0.004119 0.109654 15 C -0.022834 -0.016895 0.109656 -0.004120 -0.014420 -0.006324 16 H -0.000062 -0.000062 0.000714 0.000522 0.000522 0.000714 17 H -0.004214 0.002106 0.001041 0.000286 0.000461 -0.018627 18 H 0.002106 -0.004214 -0.018627 0.000461 0.000286 0.001041 19 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 20 H 0.001074 0.003493 -0.033815 0.352747 -0.027675 0.001389 21 H 0.003493 0.001074 0.001388 -0.027674 0.352746 -0.033816 22 O 0.000580 0.000474 -0.000388 0.000320 -0.004499 -0.010796 23 O 0.000474 0.000580 -0.010797 -0.004498 0.000320 -0.000388 7 8 9 10 11 12 1 C 0.367130 -0.051751 0.007379 0.001688 -0.005863 -0.042416 2 C -0.051751 0.367130 -0.042416 -0.005863 0.001688 0.007379 3 C 0.006077 -0.052127 0.361914 -0.039435 0.002384 0.000137 4 C -0.000156 0.005698 -0.051200 0.375820 -0.034061 0.005215 5 C 0.005698 -0.000156 0.005215 -0.034060 0.375820 -0.051200 6 C -0.052127 0.006077 0.000137 0.002384 -0.039434 0.361913 7 H 0.624219 -0.007408 -0.000145 -0.000001 -0.000050 -0.007995 8 H -0.007408 0.624220 -0.007995 -0.000050 -0.000001 -0.000145 9 H -0.000145 -0.007995 0.613634 -0.000656 -0.000112 -0.000004 10 H -0.000001 -0.000050 -0.000656 0.602096 -0.012447 -0.000112 11 H -0.000050 -0.000001 -0.000112 -0.012447 0.602095 -0.000656 12 H -0.007995 -0.000145 -0.000004 -0.000112 -0.000656 0.613634 13 C 0.000000 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 14 C 0.000631 -0.000074 0.001100 0.000341 0.002064 -0.008902 15 C -0.000074 0.000631 -0.008902 0.002064 0.000341 0.001099 16 H 0.000000 0.000000 0.000009 0.000088 0.000088 0.000009 17 H 0.000298 0.000020 -0.000034 0.000003 -0.000059 -0.000380 18 H 0.000020 0.000298 -0.000380 -0.000059 0.000003 -0.000034 19 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 20 H 0.000017 -0.000199 -0.000666 -0.042568 0.004405 -0.000156 21 H -0.000199 0.000017 -0.000156 0.004405 -0.042569 -0.000666 22 O -0.000014 0.000001 -0.000011 -0.000028 0.000029 0.000523 23 O 0.000001 -0.000014 0.000523 0.000029 -0.000028 -0.000011 13 14 15 16 17 18 1 C -0.000126 -0.016894 -0.022834 -0.000062 -0.004214 0.002106 2 C -0.000126 -0.022835 -0.016895 -0.000062 0.002106 -0.004214 3 C 0.000261 -0.006324 0.109656 0.000714 0.001041 -0.018627 4 C -0.000447 -0.014421 -0.004120 0.000522 0.000286 0.000461 5 C -0.000447 -0.004119 -0.014420 0.000522 0.000461 0.000286 6 C 0.000261 0.109654 -0.006324 0.000714 -0.018627 0.001041 7 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 8 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 9 H -0.000038 0.001100 -0.008902 0.000009 -0.000034 -0.000380 10 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 11 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 12 H -0.000038 -0.008902 0.001099 0.000009 -0.000380 -0.000034 13 C 4.669057 -0.058175 -0.058175 0.360626 0.005649 0.005649 14 C -0.058175 4.923715 0.490226 0.004887 0.381029 -0.042179 15 C -0.058175 0.490226 4.923717 0.004887 -0.042178 0.381030 16 H 0.360626 0.004887 0.004887 0.665516 -0.000394 -0.000394 17 H 0.005649 0.381029 -0.042178 -0.000394 0.540699 -0.000191 18 H 0.005649 -0.042179 0.381030 -0.000394 -0.000191 0.540700 19 H 0.366220 0.003982 0.003982 -0.072755 0.000081 0.000081 20 H -0.000292 0.000553 -0.010508 -0.001803 -0.000050 0.000522 21 H -0.000292 -0.010509 0.000553 -0.001803 0.000522 -0.000050 22 O 0.255654 0.230647 -0.039175 -0.050937 -0.036733 0.002500 23 O 0.255654 -0.039175 0.230645 -0.050938 0.002500 -0.036733 19 20 21 22 23 1 C 0.000006 0.001074 0.003493 0.000580 0.000474 2 C 0.000006 0.003493 0.001074 0.000474 0.000580 3 C -0.000074 -0.033815 0.001388 -0.000388 -0.010797 4 C 0.000065 0.352747 -0.027674 0.000320 -0.004498 5 C 0.000065 -0.027675 0.352746 -0.004499 0.000320 6 C -0.000074 0.001389 -0.033816 -0.010796 -0.000388 7 H 0.000000 0.000017 -0.000199 -0.000014 0.000001 8 H 0.000000 -0.000199 0.000017 0.000001 -0.000014 9 H 0.000000 -0.000666 -0.000156 -0.000011 0.000523 10 H -0.000002 -0.042568 0.004405 -0.000028 0.000029 11 H -0.000002 0.004405 -0.042569 0.000029 -0.000028 12 H 0.000000 -0.000156 -0.000666 0.000523 -0.000011 13 C 0.366220 -0.000292 -0.000292 0.255654 0.255654 14 C 0.003982 0.000553 -0.010509 0.230647 -0.039175 15 C 0.003982 -0.010508 0.000553 -0.039175 0.230645 16 H -0.072755 -0.001803 -0.001803 -0.050937 -0.050938 17 H 0.000081 -0.000050 0.000522 -0.036733 0.002500 18 H 0.000081 0.000522 -0.000050 0.002500 -0.036733 19 H 0.618323 0.000259 0.000259 -0.035476 -0.035476 20 H 0.000259 0.605941 -0.012411 0.000124 0.013080 21 H 0.000259 -0.012411 0.605944 0.013081 0.000124 22 O -0.035476 0.000124 0.013081 8.190565 -0.042485 23 O -0.035476 0.013080 0.000124 -0.042485 8.190567 Mulliken charges: 1 1 C -0.110654 2 C -0.110654 3 C -0.149471 4 C -0.285524 5 C -0.285525 6 C -0.149471 7 H 0.115827 8 H 0.115826 9 H 0.122804 10 H 0.146378 11 H 0.146377 12 H 0.122804 13 C 0.199154 14 C 0.074775 15 C 0.074774 16 H 0.140561 17 H 0.168164 18 H 0.168163 19 H 0.150527 20 H 0.146539 21 H 0.146540 22 O -0.473957 23 O -0.473958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005172 3 C -0.026666 4 C 0.007393 5 C 0.007392 6 C -0.026667 13 C 0.490243 14 C 0.242938 15 C 0.242937 22 O -0.473957 23 O -0.473958 Electronic spatial extent (au): = 1462.8834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5919 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= -2.5919 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3334 YYY= 0.0000 ZZZ= -4.5892 XYY= 4.5858 XXY= 0.0001 XXZ= 2.3227 XZZ= -4.2931 YZZ= 0.0000 YYZ= -4.6296 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3599 YYYY= -454.0213 ZZZZ= -400.8056 XXXY= -0.0002 XXXZ= -25.2430 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 1.4207 ZZZY= -0.0001 XXYY= -270.3084 XXZZ= -230.4606 YYZZ= -137.0168 XXYZ= 0.0001 YYXZ= -2.4751 ZZXY= -0.0001 N-N= 6.505327481270D+02 E-N=-2.466034054640D+03 KE= 4.958567235630D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292298 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186434 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296511 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765909 1.721691 16 O -0.733694 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895230 19 O -0.614530 1.756567 20 O -0.603988 1.457180 21 O -0.584675 1.408521 22 O -0.532373 1.336097 23 O -0.511536 1.178833 24 O -0.494177 0.996016 25 O -0.470195 1.352495 26 O -0.446714 1.573906 27 O -0.443552 1.142769 28 O -0.441051 1.573991 29 O -0.405579 1.357443 30 O -0.397902 1.212978 31 O -0.389633 1.719192 32 O -0.384146 1.292271 33 O -0.373286 1.574911 34 O -0.355257 2.366919 35 O -0.348815 1.413639 36 O -0.328580 1.796847 37 O -0.319424 1.470110 38 O -0.317078 1.391307 39 O -0.286258 1.368465 40 O -0.198004 1.279520 41 O -0.185596 1.798745 42 V -0.006986 1.479529 43 V 0.010187 1.673707 44 V 0.083784 0.940030 45 V 0.112324 0.984453 46 V 0.119131 1.770404 47 V 0.122473 1.842692 48 V 0.123160 1.000007 49 V 0.135170 1.073443 50 V 0.144245 1.535425 51 V 0.145259 1.041206 52 V 0.163940 1.653318 53 V 0.171443 1.388440 54 V 0.177647 1.367760 55 V 0.192699 1.270980 56 V 0.197768 2.353251 57 V 0.203002 1.219673 58 V 0.228869 1.314631 59 V 0.236119 1.143555 60 V 0.242717 1.412507 61 V 0.249117 1.439815 62 V 0.304390 1.683470 63 V 0.313627 1.479594 64 V 0.326618 1.752224 65 V 0.370135 2.525702 66 V 0.432161 1.929595 67 V 0.473979 1.814285 68 V 0.477974 1.842652 69 V 0.491399 1.616000 70 V 0.508301 2.036336 71 V 0.523168 2.095562 72 V 0.546530 2.522658 73 V 0.547873 1.755777 74 V 0.548669 2.108151 75 V 0.568904 2.371508 76 V 0.579347 2.171884 77 V 0.607436 2.323841 78 V 0.613355 1.950979 79 V 0.618228 1.942450 80 V 0.636306 2.358893 81 V 0.663090 2.521671 82 V 0.678634 2.532031 83 V 0.712831 2.399499 84 V 0.722927 2.418495 85 V 0.740943 2.512538 86 V 0.751900 2.579600 87 V 0.775360 2.174407 88 V 0.795752 2.393725 89 V 0.798774 2.614825 90 V 0.810696 2.533183 91 V 0.828476 2.500807 92 V 0.842088 2.285700 93 V 0.854433 2.766061 94 V 0.864506 2.706420 95 V 0.880608 2.597125 96 V 0.884454 2.489090 97 V 0.885198 2.710973 98 V 0.887090 2.868351 99 V 0.898055 2.577259 100 V 0.913838 2.700583 101 V 0.937169 2.656015 102 V 0.940299 2.589384 103 V 0.951231 2.714960 104 V 1.007937 2.256276 105 V 1.014394 2.336097 106 V 1.022961 2.836237 107 V 1.027238 2.465145 108 V 1.092084 3.076106 109 V 1.099201 2.654248 110 V 1.114147 2.823433 111 V 1.149210 2.615996 112 V 1.151853 2.999966 113 V 1.189445 2.470872 114 V 1.204049 2.548117 115 V 1.251270 2.394749 116 V 1.264398 2.522638 117 V 1.367270 2.620174 118 V 1.370442 2.851781 119 V 1.398334 2.557570 120 V 1.427080 2.655347 121 V 1.432160 2.569734 122 V 1.438591 2.643686 123 V 1.475740 2.604530 124 V 1.492044 2.727386 125 V 1.526425 2.731796 126 V 1.585282 2.729114 127 V 1.639983 2.848154 128 V 1.661085 2.867817 129 V 1.720437 2.847523 130 V 1.723417 2.956246 131 V 1.758456 2.890049 132 V 1.770893 3.084046 133 V 1.794192 3.089685 134 V 1.860012 3.080351 135 V 1.877775 3.223076 136 V 1.885340 3.369062 137 V 1.908418 3.243894 138 V 1.935611 3.247699 139 V 1.958246 3.419525 140 V 1.976516 3.549590 141 V 1.978374 3.699208 142 V 1.981021 3.551772 143 V 2.000540 3.502522 144 V 2.019371 3.666307 145 V 2.041581 3.521366 146 V 2.088895 3.490920 147 V 2.120235 3.689742 148 V 2.140819 3.517845 149 V 2.160227 3.640703 150 V 2.230106 3.505943 151 V 2.254876 3.549622 152 V 2.262029 3.557643 153 V 2.279880 3.600169 154 V 2.291941 3.680051 155 V 2.309598 3.817645 156 V 2.318543 3.601890 157 V 2.371181 3.779164 158 V 2.401510 3.844976 159 V 2.434366 3.875128 160 V 2.448093 3.771407 161 V 2.451438 3.854169 162 V 2.484078 3.927510 163 V 2.522270 3.909306 164 V 2.545385 4.007288 165 V 2.598902 4.362550 166 V 2.627404 4.427865 167 V 2.645179 4.262195 168 V 2.675689 4.223215 169 V 2.692960 4.304456 170 V 2.694418 4.369072 171 V 2.736157 4.291620 172 V 2.765936 4.303071 173 V 2.803888 4.577624 174 V 2.866863 4.485895 175 V 2.879939 4.651899 176 V 2.944566 4.768117 177 V 3.105772 4.916570 178 V 3.131193 4.838744 179 V 4.006240 10.862525 180 V 4.105767 10.794568 181 V 4.127666 10.147708 182 V 4.252017 10.394697 183 V 4.268091 10.250125 184 V 4.362063 10.479352 185 V 4.370177 10.258837 186 V 4.448571 10.340541 187 V 4.489348 10.367746 188 V 4.649655 10.705343 189 V 4.874516 11.552588 Total kinetic energy from orbitals= 4.958567235630D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RB3LYP|6-31G(d)|C9H12O2|CP2215|22-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-0.82958811,-0.3665799212,0.045344005|C,-0.8292796383,-1.774334277 5,0.0465412793|C,0.1131457778,-2.4341205493,0.8206114151|C,0.559738440 1,-1.8474566995,2.1442320716|C,0.5594063728,-0.2892798154,2.1429078977 |C,0.1125420097,0.2949362163,0.8182979587|H,-1.3952635044,0.1731657154 ,-0.7116768504|H,-1.3947204417,-2.3156136725,-0.7095593652|H,0.2156465 189,-3.5143498171,0.7274840851|H,-0.1296078875,-2.2097676037,2.9195285 098|H,-0.1300695177,0.0740564855,2.917608426|H,0.2145680806,1.37504999 19,0.72332663|C,3.7205069326,-1.0686185,1.0380295433|C,2.028674426,-0. 3755145235,-0.295736725|C,2.0289779542,-1.7647325708,-0.2945514509|H,3 .5531020641,-1.067723423,2.1238673039|H,1.7486413054,0.2737339736,-1.1 084915436|H,1.7492408235,-2.4154832374,-1.1062060223|H,4.7972406668,-1 .0685679149,0.8229677896|H,1.5427552299,-2.2514676011,2.4100799739|H,1 .5422568548,0.1156027148,2.4080425334|O,3.1118636129,0.0786746208,0.45 29765839|O,3.1123595894,-2.2171738116,0.4549479511||Version=EM64W-G09R evD.01|State=1-A|HF=-500.488669|RMSD=8.567e-009|RMSF=1.247e-006|Dipole =0.1111973,-0.0000624,-0.1023733|Quadrupole=-1.0470152,-1.3272693,2.37 42845,0.0017946,2.0472854,0.0036071|PG=C01 [X(C9H12O2)]||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 22 minutes 1.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 19:44:50 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=3,18=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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\Exo_B3LYP_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.82958811,-0.3665799212,0.045344005 C,0,-0.8292796383,-1.7743342775,0.0465412793 C,0,0.1131457778,-2.4341205493,0.8206114151 C,0,0.5597384401,-1.8474566995,2.1442320716 C,0,0.5594063728,-0.2892798154,2.1429078977 C,0,0.1125420097,0.2949362163,0.8182979587 H,0,-1.3952635044,0.1731657154,-0.7116768504 H,0,-1.3947204417,-2.3156136725,-0.7095593652 H,0,0.2156465189,-3.5143498171,0.7274840851 H,0,-0.1296078875,-2.2097676037,2.9195285098 H,0,-0.1300695177,0.0740564855,2.917608426 H,0,0.2145680806,1.3750499919,0.72332663 C,0,3.7205069326,-1.0686185,1.0380295433 C,0,2.028674426,-0.3755145235,-0.295736725 C,0,2.0289779542,-1.7647325708,-0.2945514509 H,0,3.5531020641,-1.067723423,2.1238673039 H,0,1.7486413054,0.2737339736,-1.1084915436 H,0,1.7492408235,-2.4154832374,-1.1062060223 H,0,4.7972406668,-1.0685679149,0.8229677896 H,0,1.5427552299,-2.2514676011,2.4100799739 H,0,1.5422568548,0.1156027148,2.4080425334 O,0,3.1118636129,0.0786746208,0.4529765839 O,0,3.1123595894,-2.2171738116,0.4549479511 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,21) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,14) 2.3156 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0987 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.098 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.4244 calculate D2E/DX2 analytically ! ! R20 R(13,23) 1.4244 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3892 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0773 calculate D2E/DX2 analytically ! ! R23 R(14,22) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(15,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(16,20) 2.3505 calculate D2E/DX2 analytically ! ! R27 R(16,21) 2.3504 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.454 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7792 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2859 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.454 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7791 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2859 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2506 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2222 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 98.9706 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5325 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 93.722 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 99.6529 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7307 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6851 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 109.4923 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2793 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 111.6646 calculate D2E/DX2 analytically ! ! A18 A(10,4,20) 105.6693 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7305 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2794 calculate D2E/DX2 analytically ! ! A21 A(4,5,21) 111.6647 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6859 calculate D2E/DX2 analytically ! ! A23 A(6,5,21) 109.492 calculate D2E/DX2 analytically ! ! A24 A(11,5,21) 105.669 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2511 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2219 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 98.9701 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5328 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 93.7215 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 99.6529 calculate D2E/DX2 analytically ! ! A31 A(16,13,19) 110.0597 calculate D2E/DX2 analytically ! ! A32 A(16,13,22) 109.8871 calculate D2E/DX2 analytically ! ! A33 A(16,13,23) 109.887 calculate D2E/DX2 analytically ! ! A34 A(19,13,22) 109.7871 calculate D2E/DX2 analytically ! ! A35 A(19,13,23) 109.7874 calculate D2E/DX2 analytically ! ! A36 A(22,13,23) 107.3909 calculate D2E/DX2 analytically ! ! A37 A(6,14,15) 106.8162 calculate D2E/DX2 analytically ! ! A38 A(6,14,17) 88.474 calculate D2E/DX2 analytically ! ! A39 A(6,14,22) 106.8868 calculate D2E/DX2 analytically ! ! A40 A(15,14,17) 127.1123 calculate D2E/DX2 analytically ! ! A41 A(15,14,22) 108.9927 calculate D2E/DX2 analytically ! ! A42 A(17,14,22) 114.2782 calculate D2E/DX2 analytically ! ! A43 A(3,15,14) 106.8164 calculate D2E/DX2 analytically ! ! A44 A(3,15,18) 88.4746 calculate D2E/DX2 analytically ! ! A45 A(3,15,23) 106.8864 calculate D2E/DX2 analytically ! ! A46 A(14,15,18) 127.1119 calculate D2E/DX2 analytically ! ! A47 A(14,15,23) 108.9928 calculate D2E/DX2 analytically ! ! A48 A(18,15,23) 114.2782 calculate D2E/DX2 analytically ! ! A49 A(13,16,20) 104.4929 calculate D2E/DX2 analytically ! ! A50 A(13,16,21) 104.4928 calculate D2E/DX2 analytically ! ! A51 A(20,16,21) 60.4686 calculate D2E/DX2 analytically ! ! A52 A(4,20,16) 123.5163 calculate D2E/DX2 analytically ! ! A53 A(5,21,16) 123.5178 calculate D2E/DX2 analytically ! ! A54 A(13,22,14) 106.8833 calculate D2E/DX2 analytically ! ! A55 A(13,23,15) 106.8832 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -166.1623 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 166.1617 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.4297 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.6772 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) 65.2493 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 159.4806 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.5874 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,14) -100.8404 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 34.4307 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.6774 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -65.2491 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -159.4799 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.588 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 100.8404 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.6138 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 88.0044 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,20) -157.5656 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.5766 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.8053 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,20) 47.6248 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 70.0264 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) -169.3554 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,20) -54.9254 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,14) 56.5223 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) -71.9769 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,23) 173.0771 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,14) -64.9018 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) 166.5991 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,23) 51.6531 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,14) 178.4057 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) 49.9065 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,23) -65.0395 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0009 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.7029 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,21) -123.7571 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.7002 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0018 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,21) 116.5418 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,6) 123.7595 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,11) -116.5385 calculate D2E/DX2 analytically ! ! D43 D(20,4,5,21) 0.0015 calculate D2E/DX2 analytically ! ! D44 D(3,4,20,16) 101.4845 calculate D2E/DX2 analytically ! ! D45 D(5,4,20,16) -24.0827 calculate D2E/DX2 analytically ! ! D46 D(10,4,20,16) -142.7948 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 32.6121 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -172.5771 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,14) -70.0272 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -88.0065 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 66.8042 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,14) 169.3541 calculate D2E/DX2 analytically ! ! D53 D(21,5,6,1) 157.5636 calculate D2E/DX2 analytically ! ! D54 D(21,5,6,12) -47.6257 calculate D2E/DX2 analytically ! ! D55 D(21,5,6,14) 54.9242 calculate D2E/DX2 analytically ! ! D56 D(4,5,21,16) 24.081 calculate D2E/DX2 analytically ! ! D57 D(6,5,21,16) -101.4856 calculate D2E/DX2 analytically ! ! D58 D(11,5,21,16) 142.7932 calculate D2E/DX2 analytically ! ! D59 D(1,6,14,15) -56.5227 calculate D2E/DX2 analytically ! ! D60 D(1,6,14,17) 71.9766 calculate D2E/DX2 analytically ! ! D61 D(1,6,14,22) -173.0776 calculate D2E/DX2 analytically ! ! D62 D(5,6,14,15) 64.9016 calculate D2E/DX2 analytically ! ! D63 D(5,6,14,17) -166.599 calculate D2E/DX2 analytically ! ! D64 D(5,6,14,22) -51.6532 calculate D2E/DX2 analytically ! ! D65 D(12,6,14,15) -178.4056 calculate D2E/DX2 analytically ! ! D66 D(12,6,14,17) -49.9063 calculate D2E/DX2 analytically ! ! D67 D(12,6,14,22) 65.0396 calculate D2E/DX2 analytically ! ! D68 D(19,13,16,20) -148.6617 calculate D2E/DX2 analytically ! ! D69 D(19,13,16,21) 148.6621 calculate D2E/DX2 analytically ! ! D70 D(22,13,16,20) 90.3185 calculate D2E/DX2 analytically ! ! D71 D(22,13,16,21) 27.6424 calculate D2E/DX2 analytically ! ! D72 D(23,13,16,20) -27.6416 calculate D2E/DX2 analytically ! ! D73 D(23,13,16,21) -90.3178 calculate D2E/DX2 analytically ! ! D74 D(16,13,22,14) -110.4388 calculate D2E/DX2 analytically ! ! D75 D(19,13,22,14) 128.3777 calculate D2E/DX2 analytically ! ! D76 D(23,13,22,14) 9.0575 calculate D2E/DX2 analytically ! ! D77 D(16,13,23,15) 110.4392 calculate D2E/DX2 analytically ! ! D78 D(19,13,23,15) -128.3771 calculate D2E/DX2 analytically ! ! D79 D(22,13,23,15) -9.0571 calculate D2E/DX2 analytically ! ! D80 D(6,14,15,3) 0.0002 calculate D2E/DX2 analytically ! ! D81 D(6,14,15,18) 101.1749 calculate D2E/DX2 analytically ! ! D82 D(6,14,15,23) -115.147 calculate D2E/DX2 analytically ! ! D83 D(17,14,15,3) -101.1737 calculate D2E/DX2 analytically ! ! D84 D(17,14,15,18) 0.0009 calculate D2E/DX2 analytically ! ! D85 D(17,14,15,23) 143.6791 calculate D2E/DX2 analytically ! ! D86 D(22,14,15,3) 115.1478 calculate D2E/DX2 analytically ! ! D87 D(22,14,15,18) -143.6775 calculate D2E/DX2 analytically ! ! D88 D(22,14,15,23) 0.0006 calculate D2E/DX2 analytically ! ! D89 D(6,14,22,13) 109.4446 calculate D2E/DX2 analytically ! ! D90 D(15,14,22,13) -5.6574 calculate D2E/DX2 analytically ! ! D91 D(17,14,22,13) -154.4477 calculate D2E/DX2 analytically ! ! D92 D(3,15,23,13) -109.4455 calculate D2E/DX2 analytically ! ! D93 D(14,15,23,13) 5.6565 calculate D2E/DX2 analytically ! ! D94 D(18,15,23,13) 154.4463 calculate D2E/DX2 analytically ! ! D95 D(13,16,20,4) -72.629 calculate D2E/DX2 analytically ! ! D96 D(21,16,20,4) 26.0355 calculate D2E/DX2 analytically ! ! D97 D(13,16,21,5) 72.6297 calculate D2E/DX2 analytically ! ! D98 D(20,16,21,5) -26.0348 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 -0.829588 -0.366580 0.045344 2 6 0 -0.829280 -1.774334 0.046541 3 6 0 0.113146 -2.434121 0.820611 4 6 0 0.559738 -1.847457 2.144232 5 6 0 0.559406 -0.289280 2.142908 6 6 0 0.112542 0.294936 0.818298 7 1 0 -1.395264 0.173166 -0.711677 8 1 0 -1.394720 -2.315614 -0.709559 9 1 0 0.215647 -3.514350 0.727484 10 1 0 -0.129608 -2.209768 2.919529 11 1 0 -0.130070 0.074056 2.917608 12 1 0 0.214568 1.375050 0.723327 13 6 0 3.720507 -1.068618 1.038030 14 6 0 2.028674 -0.375515 -0.295737 15 6 0 2.028978 -1.764733 -0.294551 16 1 0 3.553102 -1.067723 2.123867 17 1 0 1.748641 0.273734 -1.108492 18 1 0 1.749241 -2.415483 -1.106206 19 1 0 4.797241 -1.068568 0.822968 20 1 0 1.542755 -2.251468 2.410080 21 1 0 1.542257 0.115603 2.408043 22 8 0 3.111864 0.078675 0.452977 23 8 0 3.112360 -2.217174 0.454948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400940 1.386603 0.000000 4 C 2.920369 2.516948 1.515121 0.000000 5 C 2.516954 2.920375 2.558898 1.558177 0.000000 6 C 1.386604 2.400941 2.729058 2.558893 1.515120 7 H 1.088299 2.165176 3.379519 4.007638 3.490450 8 H 2.165176 1.088299 2.151541 3.490445 4.007644 9 H 3.386190 2.140843 1.089070 2.214522 3.538739 10 H 3.485434 2.988846 2.124786 1.098887 2.183152 11 H 2.988878 3.485466 3.278338 2.183153 1.098886 12 H 2.140840 3.386189 3.811762 3.538738 2.214524 13 C 4.709740 4.709739 3.863279 3.438129 3.438122 14 C 2.878555 3.200274 3.025449 3.205906 2.848363 15 C 3.200275 2.878554 2.315617 2.848363 3.205902 16 H 4.901003 4.901005 3.924133 3.093319 3.093307 17 H 2.896309 3.489178 3.705234 4.061176 3.507544 18 H 3.489188 2.896319 2.527801 3.507552 4.061181 19 H 5.723521 5.723519 4.879086 4.506532 4.506525 20 H 3.843539 3.382384 2.145590 1.095546 2.211004 21 H 3.382380 3.843532 3.326167 2.211004 1.095546 22 O 3.987412 4.373950 3.929581 3.617136 3.083228 23 O 4.373948 3.987408 3.029201 3.083220 3.617120 6 7 8 9 10 6 C 0.000000 7 H 2.151541 0.000000 8 H 3.379521 2.488780 0.000000 9 H 3.811763 4.273639 2.468875 0.000000 10 H 3.278315 4.523926 3.844736 2.574139 0.000000 11 H 2.124795 3.844769 4.523960 4.218154 2.283825 12 H 1.089071 2.468870 4.273637 4.889402 4.218137 13 C 3.863285 5.547487 5.547487 4.285101 4.434596 14 C 2.315630 3.492479 3.956623 3.766476 4.284927 15 C 3.025458 3.956624 3.492479 2.719170 3.897160 16 H 3.924131 5.836646 5.836650 4.367434 3.936965 17 H 2.527803 3.170444 4.092016 4.480007 5.091222 18 H 3.705249 4.092024 3.170457 2.630939 4.447351 19 H 4.879095 6.499550 6.499550 5.194417 5.474645 20 H 3.326177 4.925055 4.285444 2.487412 1.748735 21 H 2.145585 4.285439 4.925047 4.214348 2.909312 22 O 3.029218 4.656129 5.233871 4.623122 4.672043 23 O 3.929583 5.233871 4.656129 3.185575 4.072415 11 12 13 14 15 11 H 0.000000 12 H 2.574147 0.000000 13 C 4.434576 4.285109 0.000000 14 C 3.897163 2.719182 2.263100 0.000000 15 C 4.284927 3.766483 2.263099 1.389219 0.000000 16 H 3.936933 4.367432 1.098667 2.942366 2.942367 17 H 4.447348 2.630938 3.209006 1.077271 2.212789 18 H 5.091237 4.480017 3.209000 2.212785 1.077271 19 H 5.474623 5.194428 1.098001 3.065417 3.065416 20 H 2.909294 4.214362 2.832712 3.328177 2.790762 21 H 1.748731 2.487415 2.832682 2.790738 3.328149 22 O 4.072415 3.185593 1.424435 1.392896 2.264860 23 O 4.672021 4.623126 1.424432 2.264864 1.392899 16 17 18 19 20 16 H 0.000000 17 H 3.937478 0.000000 18 H 3.937480 2.689218 0.000000 19 H 1.800061 3.850489 3.850480 0.000000 20 H 2.350460 4.335825 3.526160 3.809180 0.000000 21 H 2.350429 3.526133 4.335802 3.809152 2.367071 22 O 2.073836 2.081972 3.241699 2.072089 3.423729 23 O 2.073833 3.241711 2.081975 2.072090 2.507464 21 22 23 21 H 0.000000 22 O 2.507451 0.000000 23 O 3.423689 2.295849 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 2.109645 -0.703880 -0.726677 2 6 0 2.109644 0.703875 -0.726682 3 6 0 1.194043 1.364528 0.078228 4 6 0 0.792329 0.779093 1.416691 5 6 0 0.792320 -0.779084 1.416698 6 6 0 1.194051 -1.364529 0.078246 7 1 0 2.649310 -1.244396 -1.501918 8 1 0 2.649311 1.244385 -1.501927 9 1 0 1.088659 2.444700 -0.012312 10 1 0 1.507552 1.141916 2.167934 11 1 0 1.507516 -1.141909 2.167967 12 1 0 1.088669 -2.444702 -0.012293 13 6 0 -2.404168 0.000001 0.418614 14 6 0 -0.758510 -0.694612 -0.970971 15 6 0 -0.758510 0.694607 -0.970972 16 1 0 -2.200161 -0.000003 1.498174 17 1 0 -0.506229 -1.344616 -1.792166 18 1 0 -0.506241 1.344603 -1.792178 19 1 0 -3.487555 0.000002 0.240065 20 1 0 -0.181065 1.183546 1.715261 21 1 0 -0.181085 -1.183525 1.715247 22 8 0 -1.815863 -1.147924 -0.185686 23 8 0 -1.815856 1.147925 -0.185677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100724 1.0127365 0.9486744 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986651649671 -1.330140320339 -1.373219846545 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.986651649671 -1.330140320339 -1.373219846545 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.986651649671 -1.330140320339 -1.373219846545 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986651649671 -1.330140320339 -1.373219846545 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986650010090 1.330130901393 -1.373230039236 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.986650010090 1.330130901393 -1.373230039236 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.986650010090 1.330130901393 -1.373230039236 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986650010090 1.330130901393 -1.373230039236 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256415063010 2.578584856807 0.147829612638 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.256415063010 2.578584856807 0.147829612638 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.256415063010 2.578584856807 0.147829612638 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256415063010 2.578584856807 0.147829612638 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497284103739 1.472272726730 2.677157277433 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.497284103739 1.472272726730 2.677157277433 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.497284103739 1.472272726730 2.677157277433 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497284103739 1.472272726730 2.677157277433 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.497268296521 -1.472255980835 2.677171107407 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.497268296521 -1.472255980835 2.677171107407 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.497268296521 -1.472255980835 2.677171107407 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.497268296521 -1.472255980835 2.677171107407 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.256429619315 -2.578587010531 0.147863293084 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.256429619315 -2.578587010531 0.147863293084 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.256429619315 -2.578587010531 0.147863293084 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.256429619315 -2.578587010531 0.147863293084 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.006470862221 -2.351567253969 -2.838213243696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.006470862221 -2.351567253969 -2.838213243696 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.006472334162 2.351546008532 -2.838229869923 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.006472334162 2.351546008532 -2.838229869923 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.057266793572 4.619813539204 -0.023266684615 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.057266793572 4.619813539204 -0.023266684615 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.848860951506 2.157907716250 4.096802168699 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.848860951506 2.157907716250 4.096802168699 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.848791738267 -2.157895960555 4.096863252247 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.848791738267 -2.157895960555 4.096863252247 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057285875250 -4.619816618943 -0.023230021023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.057285875250 -4.619816618943 -0.023230021023 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -4.543218768224 0.000002394969 0.791066034465 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -4.543218768224 0.000002394969 0.791066034465 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -4.543218768224 0.000002394969 0.791066034465 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -4.543218768224 0.000002394969 0.791066034465 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.433376456129 -1.312626107060 -1.834868930754 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.433376456129 -1.312626107060 -1.834868930754 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.433376456129 -1.312626107060 -1.834868930754 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.433376456129 -1.312626107060 -1.834868930754 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 -1.433376168528 1.312616559404 -1.834871935384 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 46 SP 3 bf 134 - 137 -1.433376168528 1.312616559404 -1.834871935384 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 47 SP 1 bf 138 - 141 -1.433376168528 1.312616559404 -1.834871935384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 -1.433376168528 1.312616559404 -1.834871935384 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -4.157701841769 -0.000005179569 2.831139021070 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -4.157701841769 -0.000005179569 2.831139021070 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -0.956633312674 -2.540955340581 -3.386702965094 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -0.956633312674 -2.540955340581 -3.386702965094 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -0.956655903391 2.540930661596 -3.386724837818 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -0.956655903391 2.540930661596 -3.386724837818 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -6.590523476400 0.000004461561 0.453657438880 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -6.590523476400 0.000004461561 0.453657438880 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.342163619500 2.236577735725 3.241373781578 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -0.342163619500 2.236577735725 3.241373781578 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -0.342200762215 -2.236538654654 3.241346356526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -0.342200762215 -2.236538654654 3.241346356526 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431483073255 -2.169262567580 -0.350896313046 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 -3.431483073255 -2.169262567580 -0.350896313046 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 -3.431483073255 -2.169262567580 -0.350896313046 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431483073255 -2.169262567580 -0.350896313046 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431471143721 2.169263912853 -0.350877916390 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.431471143721 2.169263912853 -0.350877916390 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.431471143721 2.169263912853 -0.350877916390 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431471143721 2.169263912853 -0.350877916390 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5327481270 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\Exo_B3LYP_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.95D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.72D-16 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15185 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16023 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76594 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00010 0.00006 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 4 2PY -0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 6 3S -0.00107 -0.00048 0.00019 0.00041 -0.00110 7 3PX 0.00043 0.00017 -0.00024 0.00002 0.00054 8 3PY -0.00024 0.00011 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 -0.00006 0.00019 -0.00007 -0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00003 0.00003 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00002 0.00002 -0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S -0.00002 0.00001 -0.00002 -0.00008 0.00004 17 2S -0.00009 0.00006 -0.00007 -0.00010 0.00006 18 2PX 0.00001 0.00000 0.00002 0.00007 -0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 20 2PZ 0.00001 -0.00002 0.00001 0.00003 0.00001 21 3S 0.00105 -0.00052 0.00019 0.00041 0.00110 22 3PX -0.00042 0.00019 -0.00024 0.00002 -0.00054 23 3PY -0.00025 -0.00010 -0.00025 0.00017 -0.00035 24 3PZ 0.00028 -0.00007 0.00019 -0.00007 0.00056 25 4XX -0.00001 0.00000 -0.00001 -0.00006 0.00003 26 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 27 4ZZ -0.00003 0.00003 -0.00003 -0.00007 0.00004 28 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 29 4XZ -0.00002 0.00002 -0.00002 0.00000 0.00001 30 4YZ 0.00001 0.00000 0.00000 0.00006 -0.00006 31 3 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 32 2S 0.00013 -0.00008 0.00012 -0.00041 0.00085 33 2PX 0.00000 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00104 0.00049 -0.00079 0.00148 -0.00369 37 3PX 0.00001 0.00013 0.00019 -0.00090 0.00076 38 3PY 0.00046 -0.00015 0.00067 -0.00037 0.00137 39 3PZ -0.00002 -0.00024 -0.00037 0.00000 0.00002 40 4XX -0.00002 0.00002 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00002 0.00000 0.00003 -0.00013 0.00020 43 4XY 0.00001 -0.00001 -0.00002 0.00007 -0.00010 44 4XZ 0.00002 0.00000 0.00003 0.00009 -0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 47 2S -0.00003 -0.00005 -0.00005 -0.00012 0.00029 48 2PX 0.00003 0.00000 0.00006 0.00013 -0.00015 49 2PY 0.00001 0.00001 0.00004 0.00004 0.00001 50 2PZ 0.00003 -0.00002 0.00000 0.00020 -0.00027 51 3S 0.00037 0.00033 0.00051 -0.00023 -0.00029 52 3PX 0.00004 -0.00012 -0.00002 -0.00054 0.00141 53 3PY -0.00018 0.00008 0.00001 -0.00019 0.00084 54 3PZ -0.00045 0.00009 -0.00041 -0.00027 0.00056 55 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 56 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 59 4XZ -0.00003 0.00001 -0.00003 -0.00001 0.00003 60 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 61 5 C 1S 0.00001 -0.00001 -0.00002 -0.00010 -0.00014 62 2S 0.00003 -0.00005 -0.00005 -0.00012 -0.00029 63 2PX -0.00003 0.00000 0.00006 0.00013 0.00015 64 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 65 2PZ -0.00003 -0.00002 0.00000 0.00020 0.00028 66 3S -0.00036 0.00034 0.00051 -0.00023 0.00029 67 3PX -0.00004 -0.00011 -0.00002 -0.00054 -0.00141 68 3PY -0.00018 -0.00008 -0.00001 0.00019 0.00084 69 3PZ 0.00045 0.00008 -0.00041 -0.00027 -0.00056 70 4XX 0.00003 0.00000 -0.00003 -0.00006 -0.00011 71 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 72 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 73 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 74 4XZ 0.00003 0.00001 -0.00003 -0.00001 -0.00003 75 4YZ 0.00001 0.00000 0.00001 0.00004 -0.00003 76 6 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 77 2S -0.00013 -0.00008 0.00012 -0.00041 -0.00085 78 2PX 0.00000 -0.00002 -0.00003 0.00010 0.00008 79 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 80 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 81 3S 0.00106 0.00045 -0.00079 0.00148 0.00369 82 3PX -0.00001 0.00013 0.00019 -0.00090 -0.00076 83 3PY 0.00047 0.00014 -0.00067 0.00037 0.00137 84 3PZ 0.00001 -0.00024 -0.00037 0.00000 -0.00002 85 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 86 4YY -0.00001 -0.00001 0.00004 -0.00020 -0.00028 87 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 88 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 89 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 90 4YZ 0.00001 -0.00001 -0.00002 -0.00003 -0.00005 91 7 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 92 2S -0.00010 0.00001 0.00012 -0.00020 -0.00028 93 8 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 94 2S 0.00010 0.00001 0.00012 -0.00020 0.00028 95 9 H 1S 0.00001 -0.00001 -0.00002 -0.00006 0.00005 96 2S -0.00010 0.00003 -0.00025 -0.00007 -0.00001 97 10 H 1S 0.00002 -0.00002 0.00001 0.00005 -0.00013 98 2S 0.00012 -0.00004 0.00012 0.00049 -0.00082 99 11 H 1S -0.00002 -0.00002 0.00001 0.00005 0.00013 100 2S -0.00012 -0.00003 0.00012 0.00049 0.00082 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 102 2S 0.00010 0.00002 -0.00025 -0.00007 0.00001 103 13 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 104 2S 0.00001 0.00035 0.04864 -0.00058 0.00000 105 2PX 0.00000 0.00016 0.00077 0.00008 0.00000 106 2PY -0.00042 0.00001 0.00000 0.00000 0.00008 107 2PZ 0.00000 -0.00021 -0.00067 -0.00010 0.00000 108 3S -0.00005 -0.00286 -0.01350 0.00274 0.00000 109 3PX -0.00001 -0.00043 -0.00060 0.00136 0.00000 110 3PY 0.00114 -0.00002 0.00000 0.00000 0.00025 111 3PZ 0.00001 0.00058 -0.00001 -0.00099 0.00000 112 4XX 0.00000 0.00008 -0.00875 0.00007 0.00000 113 4YY 0.00001 0.00039 -0.00875 0.00003 0.00000 114 4ZZ 0.00000 0.00010 -0.00878 0.00002 0.00000 115 4XY -0.00013 0.00000 0.00000 0.00000 -0.00002 116 4XZ 0.00000 -0.00009 -0.00006 -0.00025 0.00000 117 4YZ 0.00017 0.00000 0.00000 0.00000 0.00003 118 14 C 1S 0.00001 0.00000 -0.00012 0.70173 0.70267 119 2S 0.00018 0.00026 -0.00038 0.03459 0.03562 120 2PX -0.00022 -0.00015 -0.00006 -0.00041 -0.00036 121 2PY -0.00009 -0.00012 -0.00014 -0.00024 0.00010 122 2PZ 0.00017 0.00012 0.00002 0.00060 0.00067 123 3S -0.00180 -0.00136 0.00089 -0.00715 -0.01899 124 3PX 0.00102 0.00044 -0.00066 -0.00005 0.00024 125 3PY 0.00042 0.00048 0.00057 0.00048 -0.00480 126 3PZ -0.00092 -0.00030 0.00080 -0.00080 -0.00265 127 4XX 0.00011 0.00006 0.00007 -0.00639 -0.00612 128 4YY 0.00015 -0.00001 -0.00003 -0.00645 -0.00590 129 4ZZ 0.00006 0.00001 -0.00003 -0.00634 -0.00605 130 4XY 0.00004 0.00007 -0.00004 0.00009 -0.00002 131 4XZ -0.00006 -0.00004 -0.00018 -0.00019 -0.00019 132 4YZ -0.00003 -0.00007 0.00000 0.00007 0.00001 133 15 C 1S -0.00001 0.00000 -0.00012 0.70233 -0.70207 134 2S -0.00017 0.00026 -0.00038 0.03462 -0.03559 135 2PX 0.00021 -0.00016 -0.00006 -0.00041 0.00036 136 2PY -0.00009 0.00012 0.00014 0.00024 0.00010 137 2PZ -0.00017 0.00013 0.00002 0.00060 -0.00067 138 3S 0.00176 -0.00142 0.00089 -0.00717 0.01899 139 3PX -0.00100 0.00047 -0.00066 -0.00005 -0.00024 140 3PY 0.00041 -0.00050 -0.00057 -0.00047 -0.00480 141 3PZ 0.00091 -0.00033 0.00080 -0.00080 0.00264 142 4XX -0.00011 0.00006 0.00007 -0.00639 0.00611 143 4YY -0.00015 0.00000 -0.00003 -0.00645 0.00589 144 4ZZ -0.00006 0.00001 -0.00003 -0.00635 0.00604 145 4XY 0.00004 -0.00007 0.00004 -0.00009 -0.00002 146 4XZ 0.00006 -0.00004 -0.00018 -0.00019 0.00019 147 4YZ -0.00003 0.00007 0.00000 -0.00007 0.00001 148 16 H 1S 0.00000 0.00011 -0.00007 -0.00013 0.00000 149 2S 0.00000 0.00017 0.00276 -0.00005 0.00000 150 17 H 1S 0.00004 0.00011 0.00006 -0.00026 -0.00012 151 2S -0.00006 0.00011 0.00039 0.00139 0.00070 152 18 H 1S -0.00004 0.00011 0.00006 -0.00026 0.00012 153 2S 0.00006 0.00011 0.00039 0.00139 -0.00070 154 19 H 1S 0.00000 0.00018 -0.00018 -0.00007 0.00000 155 2S 0.00000 0.00013 0.00240 0.00015 0.00000 156 20 H 1S -0.00009 0.00004 -0.00007 -0.00004 0.00018 157 2S 0.00030 -0.00033 0.00010 -0.00027 0.00023 158 21 H 1S 0.00009 0.00004 -0.00007 -0.00004 -0.00018 159 2S -0.00031 -0.00032 0.00010 -0.00027 -0.00023 160 22 O 1S 0.71366 0.69003 -0.00007 -0.00003 -0.00014 161 2S 0.01845 0.01793 0.00001 0.00009 -0.00035 162 2PX 0.00019 0.00018 0.00009 -0.00008 -0.00006 163 2PY 0.00065 0.00060 0.00000 0.00004 -0.00003 164 2PZ -0.00008 -0.00005 -0.00006 0.00006 0.00002 165 3S 0.00962 0.00904 0.00114 0.00000 0.00352 166 3PX 0.00033 0.00017 -0.00053 0.00028 0.00045 167 3PY 0.00021 0.00033 -0.00039 -0.00072 0.00031 168 3PZ -0.00011 -0.00010 0.00039 -0.00014 0.00008 169 4XX -0.00593 -0.00570 -0.00010 -0.00015 -0.00038 170 4YY -0.00594 -0.00580 -0.00050 -0.00004 -0.00038 171 4ZZ -0.00593 -0.00570 -0.00002 -0.00008 -0.00034 172 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 173 4XZ 0.00001 0.00004 0.00020 0.00032 0.00037 174 4YZ -0.00001 -0.00001 -0.00020 0.00004 0.00013 175 23 O 1S -0.69003 0.71367 -0.00007 -0.00003 0.00014 176 2S -0.01784 0.01855 0.00001 0.00009 0.00035 177 2PX -0.00018 0.00019 0.00009 -0.00008 0.00006 178 2PY 0.00063 -0.00062 0.00000 -0.00004 -0.00003 179 2PZ 0.00008 -0.00006 -0.00006 0.00006 -0.00002 180 3S -0.00931 0.00935 0.00114 0.00000 -0.00352 181 3PX -0.00032 0.00018 -0.00053 0.00028 -0.00045 182 3PY 0.00020 -0.00034 0.00039 0.00072 0.00031 183 3PZ 0.00011 -0.00011 0.00039 -0.00014 -0.00008 184 4XX 0.00573 -0.00589 -0.00010 -0.00015 0.00038 185 4YY 0.00574 -0.00600 -0.00050 -0.00004 0.00038 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-0.010797 -0.004498 0.000320 -0.000388 7 8 9 10 11 12 1 C 0.367130 -0.051751 0.007379 0.001688 -0.005863 -0.042416 2 C -0.051751 0.367131 -0.042416 -0.005863 0.001688 0.007379 3 C 0.006077 -0.052127 0.361913 -0.039435 0.002384 0.000137 4 C -0.000156 0.005698 -0.051200 0.375820 -0.034061 0.005215 5 C 0.005698 -0.000156 0.005215 -0.034060 0.375820 -0.051200 6 C -0.052127 0.006077 0.000137 0.002384 -0.039434 0.361913 7 H 0.624220 -0.007408 -0.000145 -0.000001 -0.000050 -0.007995 8 H -0.007408 0.624220 -0.007995 -0.000050 -0.000001 -0.000145 9 H -0.000145 -0.007995 0.613634 -0.000656 -0.000112 -0.000004 10 H -0.000001 -0.000050 -0.000656 0.602095 -0.012447 -0.000112 11 H -0.000050 -0.000001 -0.000112 -0.012447 0.602095 -0.000656 12 H -0.007995 -0.000145 -0.000004 -0.000112 -0.000656 0.613634 13 C 0.000000 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 14 C 0.000631 -0.000074 0.001100 0.000341 0.002064 -0.008902 15 C -0.000074 0.000631 -0.008902 0.002064 0.000341 0.001099 16 H 0.000000 0.000000 0.000009 0.000088 0.000088 0.000009 17 H 0.000298 0.000020 -0.000034 0.000003 -0.000059 -0.000380 18 H 0.000020 0.000298 -0.000380 -0.000059 0.000003 -0.000034 19 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 20 H 0.000017 -0.000199 -0.000666 -0.042568 0.004405 -0.000156 21 H -0.000199 0.000017 -0.000156 0.004405 -0.042569 -0.000666 22 O -0.000014 0.000001 -0.000011 -0.000028 0.000029 0.000523 23 O 0.000001 -0.000014 0.000523 0.000029 -0.000028 -0.000011 13 14 15 16 17 18 1 C -0.000126 -0.016894 -0.022834 -0.000062 -0.004214 0.002106 2 C -0.000126 -0.022835 -0.016895 -0.000062 0.002106 -0.004214 3 C 0.000261 -0.006324 0.109656 0.000714 0.001041 -0.018627 4 C -0.000447 -0.014421 -0.004120 0.000522 0.000286 0.000461 5 C -0.000447 -0.004119 -0.014420 0.000522 0.000461 0.000286 6 C 0.000261 0.109654 -0.006324 0.000714 -0.018627 0.001041 7 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 8 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 9 H -0.000038 0.001100 -0.008902 0.000009 -0.000034 -0.000380 10 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 11 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 12 H -0.000038 -0.008902 0.001099 0.000009 -0.000380 -0.000034 13 C 4.669057 -0.058175 -0.058175 0.360626 0.005649 0.005649 14 C -0.058175 4.923714 0.490226 0.004887 0.381029 -0.042179 15 C -0.058175 0.490226 4.923720 0.004887 -0.042178 0.381030 16 H 0.360626 0.004887 0.004887 0.665516 -0.000394 -0.000394 17 H 0.005649 0.381029 -0.042178 -0.000394 0.540699 -0.000191 18 H 0.005649 -0.042179 0.381030 -0.000394 -0.000191 0.540699 19 H 0.366220 0.003982 0.003982 -0.072755 0.000081 0.000081 20 H -0.000292 0.000553 -0.010508 -0.001803 -0.000050 0.000522 21 H -0.000292 -0.010509 0.000553 -0.001803 0.000522 -0.000050 22 O 0.255654 0.230647 -0.039176 -0.050937 -0.036733 0.002500 23 O 0.255654 -0.039175 0.230645 -0.050938 0.002500 -0.036733 19 20 21 22 23 1 C 0.000006 0.001074 0.003493 0.000580 0.000474 2 C 0.000006 0.003493 0.001074 0.000474 0.000580 3 C -0.000074 -0.033815 0.001388 -0.000388 -0.010797 4 C 0.000065 0.352747 -0.027674 0.000320 -0.004498 5 C 0.000065 -0.027675 0.352746 -0.004499 0.000320 6 C -0.000074 0.001389 -0.033816 -0.010796 -0.000388 7 H 0.000000 0.000017 -0.000199 -0.000014 0.000001 8 H 0.000000 -0.000199 0.000017 0.000001 -0.000014 9 H 0.000000 -0.000666 -0.000156 -0.000011 0.000523 10 H -0.000002 -0.042568 0.004405 -0.000028 0.000029 11 H -0.000002 0.004405 -0.042569 0.000029 -0.000028 12 H 0.000000 -0.000156 -0.000666 0.000523 -0.000011 13 C 0.366220 -0.000292 -0.000292 0.255654 0.255654 14 C 0.003982 0.000553 -0.010509 0.230647 -0.039175 15 C 0.003982 -0.010508 0.000553 -0.039176 0.230645 16 H -0.072755 -0.001803 -0.001803 -0.050937 -0.050938 17 H 0.000081 -0.000050 0.000522 -0.036733 0.002500 18 H 0.000081 0.000522 -0.000050 0.002500 -0.036733 19 H 0.618322 0.000259 0.000259 -0.035476 -0.035476 20 H 0.000259 0.605942 -0.012411 0.000124 0.013080 21 H 0.000259 -0.012411 0.605944 0.013081 0.000124 22 O -0.035476 0.000124 0.013081 8.190565 -0.042485 23 O -0.035476 0.013080 0.000124 -0.042485 8.190567 Mulliken charges: 1 1 C -0.110652 2 C -0.110653 3 C -0.149472 4 C -0.285524 5 C -0.285525 6 C -0.149471 7 H 0.115826 8 H 0.115826 9 H 0.122804 10 H 0.146378 11 H 0.146377 12 H 0.122804 13 C 0.199154 14 C 0.074776 15 C 0.074771 16 H 0.140561 17 H 0.168164 18 H 0.168164 19 H 0.150527 20 H 0.146539 21 H 0.146539 22 O -0.473957 23 O -0.473958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005173 3 C -0.026668 4 C 0.007393 5 C 0.007392 6 C -0.026667 13 C 0.490243 14 C 0.242939 15 C 0.242935 22 O -0.473957 23 O -0.473958 APT charges: 1 1 C -0.099184 2 C -0.099192 3 C 0.123517 4 C 0.068940 5 C 0.068942 6 C 0.123510 7 H 0.001911 8 H 0.001911 9 H -0.027091 10 H -0.041894 11 H -0.041895 12 H -0.027092 13 C 0.788458 14 C 0.345741 15 C 0.345731 16 H -0.070692 17 H 0.008165 18 H 0.008165 19 H -0.078370 20 H -0.021293 21 H -0.021293 22 O -0.678501 23 O -0.678494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097272 2 C -0.097281 3 C 0.096426 4 C 0.005753 5 C 0.005754 6 C 0.096418 13 C 0.639396 14 C 0.353907 15 C 0.353896 22 O -0.678501 23 O -0.678494 Electronic spatial extent (au): = 1462.8834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0612 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= -2.5920 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= -2.5920 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3333 YYY= -0.0001 ZZZ= -4.5892 XYY= 4.5858 XXY= 0.0001 XXZ= 2.3227 XZZ= -4.2931 YZZ= 0.0000 YYZ= -4.6297 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3597 YYYY= -454.0214 ZZZZ= -400.8056 XXXY= -0.0001 XXXZ= -25.2430 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 1.4207 ZZZY= -0.0001 XXYY= -270.3084 XXZZ= -230.4607 YYZZ= -137.0168 XXYZ= 0.0001 YYXZ= -2.4751 ZZXY= -0.0001 N-N= 6.505327481270D+02 E-N=-2.466034053557D+03 KE= 4.958567218065D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026207 2 O -19.176831 29.026295 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186434 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180191 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296511 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765910 1.721691 16 O -0.733694 1.473751 17 O -0.728676 1.513930 18 O -0.643758 1.895231 19 O -0.614530 1.756568 20 O -0.603988 1.457179 21 O -0.584675 1.408521 22 O -0.532373 1.336097 23 O -0.511536 1.178834 24 O -0.494177 0.996016 25 O -0.470195 1.352495 26 O -0.446714 1.573906 27 O -0.443552 1.142776 28 O -0.441051 1.573983 29 O -0.405579 1.357443 30 O -0.397902 1.212978 31 O -0.389633 1.719199 32 O -0.384146 1.292264 33 O -0.373286 1.574912 34 O -0.355257 2.366918 35 O -0.348815 1.413640 36 O -0.328580 1.796848 37 O -0.319423 1.470108 38 O -0.317078 1.391307 39 O -0.286258 1.368465 40 O -0.198004 1.279520 41 O -0.185597 1.798745 42 V -0.006986 1.479529 43 V 0.010187 1.673708 44 V 0.083784 0.940030 45 V 0.112324 0.984454 46 V 0.119131 1.770406 47 V 0.122473 1.842689 48 V 0.123160 1.000007 49 V 0.135170 1.073443 50 V 0.144245 1.535427 51 V 0.145259 1.041206 52 V 0.163939 1.653316 53 V 0.171443 1.388441 54 V 0.177647 1.367760 55 V 0.192699 1.270980 56 V 0.197768 2.353251 57 V 0.203002 1.219672 58 V 0.228869 1.314631 59 V 0.236119 1.143555 60 V 0.242717 1.412506 61 V 0.249117 1.439815 62 V 0.304390 1.683470 63 V 0.313627 1.479594 64 V 0.326618 1.752225 65 V 0.370135 2.525703 66 V 0.432161 1.929595 67 V 0.473979 1.814285 68 V 0.477974 1.842652 69 V 0.491399 1.616001 70 V 0.508301 2.036336 71 V 0.523168 2.095562 72 V 0.546530 2.522658 73 V 0.547873 1.755777 74 V 0.548669 2.108151 75 V 0.568904 2.371508 76 V 0.579347 2.171883 77 V 0.607436 2.323841 78 V 0.613355 1.950980 79 V 0.618228 1.942450 80 V 0.636306 2.358892 81 V 0.663090 2.521671 82 V 0.678634 2.532032 83 V 0.712831 2.399499 84 V 0.722928 2.418495 85 V 0.740943 2.512538 86 V 0.751900 2.579600 87 V 0.775360 2.174407 88 V 0.795752 2.393725 89 V 0.798774 2.614825 90 V 0.810696 2.533183 91 V 0.828476 2.500807 92 V 0.842088 2.285700 93 V 0.854433 2.766060 94 V 0.864506 2.706420 95 V 0.880608 2.597123 96 V 0.884454 2.489092 97 V 0.885198 2.710970 98 V 0.887090 2.868355 99 V 0.898055 2.577259 100 V 0.913838 2.700583 101 V 0.937169 2.656015 102 V 0.940299 2.589384 103 V 0.951231 2.714960 104 V 1.007937 2.256276 105 V 1.014394 2.336098 106 V 1.022961 2.836238 107 V 1.027238 2.465144 108 V 1.092084 3.076106 109 V 1.099201 2.654249 110 V 1.114147 2.823432 111 V 1.149210 2.615996 112 V 1.151853 2.999966 113 V 1.189445 2.470872 114 V 1.204049 2.548117 115 V 1.251270 2.394749 116 V 1.264398 2.522638 117 V 1.367270 2.620174 118 V 1.370442 2.851781 119 V 1.398334 2.557570 120 V 1.427080 2.655347 121 V 1.432160 2.569734 122 V 1.438591 2.643686 123 V 1.475740 2.604530 124 V 1.492044 2.727386 125 V 1.526425 2.731796 126 V 1.585282 2.729114 127 V 1.639983 2.848154 128 V 1.661085 2.867817 129 V 1.720437 2.847522 130 V 1.723417 2.956246 131 V 1.758456 2.890049 132 V 1.770893 3.084046 133 V 1.794192 3.089685 134 V 1.860013 3.080350 135 V 1.877775 3.223076 136 V 1.885339 3.369062 137 V 1.908418 3.243894 138 V 1.935611 3.247699 139 V 1.958246 3.419525 140 V 1.976516 3.549591 141 V 1.978374 3.699215 142 V 1.981021 3.551764 143 V 2.000540 3.502521 144 V 2.019371 3.666307 145 V 2.041581 3.521365 146 V 2.088895 3.490920 147 V 2.120235 3.689742 148 V 2.140819 3.517845 149 V 2.160227 3.640703 150 V 2.230106 3.505943 151 V 2.254876 3.549622 152 V 2.262029 3.557644 153 V 2.279880 3.600170 154 V 2.291941 3.680052 155 V 2.309598 3.817643 156 V 2.318543 3.601890 157 V 2.371181 3.779164 158 V 2.401510 3.844976 159 V 2.434366 3.875128 160 V 2.448093 3.771406 161 V 2.451439 3.854170 162 V 2.484077 3.927510 163 V 2.522270 3.909306 164 V 2.545385 4.007288 165 V 2.598902 4.362550 166 V 2.627404 4.427865 167 V 2.645179 4.262195 168 V 2.675689 4.223215 169 V 2.692960 4.304456 170 V 2.694418 4.369072 171 V 2.736157 4.291620 172 V 2.765936 4.303071 173 V 2.803888 4.577624 174 V 2.866863 4.485895 175 V 2.879939 4.651899 176 V 2.944567 4.768117 177 V 3.105772 4.916570 178 V 3.131193 4.838744 179 V 4.006240 10.862525 180 V 4.105767 10.794568 181 V 4.127666 10.147708 182 V 4.252017 10.394696 183 V 4.268091 10.250126 184 V 4.362063 10.479352 185 V 4.370177 10.258837 186 V 4.448571 10.340541 187 V 4.489348 10.367746 188 V 4.649655 10.705343 189 V 4.874516 11.552588 Total kinetic energy from orbitals= 4.958567218065D+02 Exact polarizability: 121.188 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.010 0.000 180.117 -8.212 0.000 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8169 -6.6054 -0.0010 -0.0009 -0.0009 1.2768 Low frequencies --- 12.4771 98.5174 123.2264 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6102338 5.1133939 9.0148028 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 -- -528.8168 98.5126 123.2228 Red. masses -- 6.9480 4.2689 2.4719 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.0999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 2 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 3 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 4 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 5 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 6 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 7 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 8 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 9 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 10 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 11 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 12 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 13 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 14 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 15 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 16 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 17 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 18 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 19 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 20 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 21 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 22 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 23 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1329 173.0465 200.0785 Red. masses -- 4.5136 4.0378 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4447 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 2 6 0.08 0.02 0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 3 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 0.02 0.01 4 6 -0.03 -0.01 0.05 0.21 0.00 0.11 0.16 -0.01 0.05 5 6 0.03 -0.01 -0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 6 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 0.02 -0.01 7 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 8 1 0.16 0.05 0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 9 1 0.28 0.08 0.22 0.04 0.00 0.07 -0.03 0.01 0.02 10 1 -0.20 -0.04 0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 11 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 12 1 -0.28 0.08 -0.22 0.04 0.00 0.07 0.03 0.01 -0.02 13 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 14 6 0.06 -0.07 0.09 0.02 0.00 0.09 0.01 -0.02 0.00 15 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 16 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 17 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 -0.03 0.01 18 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 19 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 20 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 0.31 0.16 0.31 21 1 0.10 -0.05 0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 22 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 23 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 7 8 9 A A A Frequencies -- 244.2515 278.3653 369.6539 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2556 0.6298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 4 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 5 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 6 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 7 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 8 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 9 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 10 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 11 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 12 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 13 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 14 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 15 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 16 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 17 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 18 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 19 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 20 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 21 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 22 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 23 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8319 539.4776 592.9183 Red. masses -- 4.7172 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5676 0.8390 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.20 0.21 -0.14 0.00 -0.04 -0.06 -0.16 2 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 0.16 3 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.10 -0.03 0.01 4 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.06 0.04 5 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.06 -0.04 6 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.10 -0.03 -0.01 7 1 0.31 -0.03 0.37 0.45 -0.05 0.11 -0.18 0.04 -0.33 8 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 0.18 0.04 0.33 9 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.02 -0.02 10 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.11 11 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.17 0.03 0.11 12 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.02 0.02 13 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 15 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 16 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 17 1 0.13 0.03 0.12 -0.10 0.05 -0.11 0.24 -0.04 0.23 18 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.24 -0.04 -0.23 19 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.05 0.08 0.25 21 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 22 8 -0.06 0.03 -0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 23 8 0.06 0.03 0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 13 14 15 A A A Frequencies -- 595.6402 707.3921 745.7566 Red. masses -- 5.4318 1.2350 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6006 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 2 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 3 6 -0.02 0.31 -0.02 0.01 0.05 0.01 0.01 0.01 0.01 4 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 5 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 6 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 7 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 8 1 -0.03 -0.21 0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 9 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 10 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 11 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 12 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 13 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 14 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 15 6 0.05 -0.02 0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 16 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 17 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 18 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 19 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 20 1 0.09 -0.04 0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 21 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 22 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.8924 811.9926 834.9173 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7265 0.0033 19.2704 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 2 6 0.03 0.00 0.03 0.10 0.04 0.02 0.06 0.01 0.00 3 6 0.02 0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 4 6 0.03 0.03 0.02 0.03 0.02 0.03 0.02 0.01 0.06 5 6 0.03 -0.03 0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 6 6 0.02 -0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 7 1 -0.22 0.09 -0.21 0.15 0.00 0.17 0.14 -0.04 0.18 8 1 -0.22 -0.09 -0.21 -0.15 0.00 -0.17 -0.14 -0.04 -0.18 9 1 -0.06 0.03 -0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 10 1 -0.15 0.12 0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 11 1 -0.15 -0.12 0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 12 1 -0.06 -0.03 -0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 13 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 14 6 0.01 -0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 15 6 0.01 0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 16 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 17 1 -0.37 0.21 -0.32 -0.18 0.05 -0.21 0.36 -0.21 0.42 18 1 -0.37 -0.21 -0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 19 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 20 1 -0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 -0.01 -0.05 21 1 -0.07 0.09 -0.16 0.00 0.04 0.10 0.03 -0.01 0.05 22 8 -0.01 -0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 23 8 -0.01 0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 840.1775 855.6443 875.8239 Red. masses -- 2.2463 1.4311 3.2618 Frc consts -- 0.9342 0.6173 1.4742 IR Inten -- 0.0201 0.2016 20.3579 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 2 6 0.05 0.01 -0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 3 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.11 0.14 0.10 0.05 0.06 0.08 0.02 0.01 -0.01 5 6 -0.11 -0.14 0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 6 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 7 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.13 0.01 0.10 8 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 9 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 10 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 11 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 12 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 13 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 14 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 15 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 17 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 18 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 19 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 20 1 0.08 0.41 0.35 -0.13 -0.18 -0.17 0.01 0.04 -0.05 21 1 0.08 -0.41 0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8030 948.6881 961.8722 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6109 48.4156 1.5863 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 2 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 3 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 4 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 5 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 6 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 7 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 8 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.20 9 1 0.05 -0.11 0.25 0.06 -0.02 0.08 0.50 0.07 0.15 10 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 11 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 12 1 -0.05 -0.11 -0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 13 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 14 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 15 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 16 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 17 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 18 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 19 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 20 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 21 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 22 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 23 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 25 26 27 A A A Frequencies -- 962.4947 1007.0724 1012.0954 Red. masses -- 1.7863 5.4126 1.7601 Frc consts -- 0.9750 3.2343 1.0623 IR Inten -- 12.9738 19.6634 7.3891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 -0.06 -0.05 2 6 0.03 -0.04 0.12 0.00 -0.01 0.03 -0.08 -0.06 0.05 3 6 -0.01 0.10 -0.02 -0.02 -0.03 -0.04 0.05 0.09 0.04 4 6 -0.02 -0.04 -0.06 0.01 0.02 0.01 0.02 -0.03 -0.08 5 6 0.02 -0.04 0.06 0.01 -0.02 0.01 -0.02 -0.03 0.08 6 6 0.01 0.10 0.02 -0.02 0.03 -0.04 -0.05 0.09 -0.04 7 1 0.51 -0.13 0.33 -0.09 0.01 -0.04 -0.15 0.02 -0.27 8 1 -0.51 -0.13 -0.33 -0.09 -0.01 -0.04 0.15 0.02 0.27 9 1 0.13 0.11 -0.01 0.23 0.00 0.02 -0.49 0.00 -0.33 10 1 0.06 -0.08 -0.12 -0.04 0.12 0.00 0.01 -0.05 -0.06 11 1 -0.06 -0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 0.06 12 1 -0.13 0.11 0.01 0.23 0.00 0.02 0.49 0.00 0.33 13 6 0.00 -0.03 0.00 0.27 0.00 -0.27 0.00 0.02 0.00 14 6 -0.01 -0.01 -0.01 -0.21 0.06 0.18 -0.02 0.02 -0.01 15 6 0.01 -0.01 0.01 -0.21 -0.06 0.18 0.02 0.02 0.01 16 1 0.00 -0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 17 1 -0.07 -0.04 -0.01 -0.15 0.24 0.08 0.08 -0.01 0.05 18 1 0.07 -0.04 0.01 -0.15 -0.24 0.08 -0.08 -0.01 -0.05 19 1 0.00 -0.06 0.00 0.27 0.00 -0.26 0.00 0.02 0.00 20 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 -0.05 21 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 0.05 22 8 0.00 0.02 0.00 0.05 0.16 -0.02 0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 -0.16 -0.02 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2370 1053.6314 1071.1447 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1889 5.9470 96.9578 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 -0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 2 6 0.11 0.11 -0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 3 6 -0.05 0.13 -0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 4 6 -0.03 -0.15 0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 5 6 -0.03 0.15 0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 6 6 -0.05 -0.13 -0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 7 1 -0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 8 1 -0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 9 1 -0.15 0.17 0.33 0.13 0.07 0.06 0.14 0.03 0.08 10 1 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 11 1 -0.03 0.17 0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 12 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 13 6 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 14 6 -0.01 -0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 15 6 -0.01 0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 16 1 0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 0.11 17 1 0.01 -0.13 0.09 0.06 0.00 -0.03 0.29 0.50 -0.16 18 1 0.01 0.13 0.09 -0.06 0.00 0.03 0.29 -0.50 -0.16 19 1 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.11 20 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 21 1 -0.05 0.32 0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 22 8 -0.01 0.00 0.01 -0.02 0.01 0.01 0.08 0.00 -0.06 23 8 -0.01 0.00 0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.3075 1111.4548 1158.1906 Red. masses -- 3.1550 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6400 0.6255 6.9893 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 3 6 -0.02 0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 5 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 6 6 0.02 0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 8 1 0.01 -0.01 0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 9 1 0.04 0.03 0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 10 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 11 1 0.05 0.01 -0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 12 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 13 6 0.00 0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 14 6 -0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 15 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 16 1 0.00 -0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 17 1 -0.58 0.12 -0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 18 1 0.58 0.12 0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 19 1 0.00 -0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 20 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 21 1 0.01 -0.05 0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 22 8 0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 23 8 -0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5453 1184.7842 1206.1979 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0081 0.0019 208.2618 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 -0.01 0.00 3 6 -0.02 0.00 0.01 -0.04 0.04 0.05 0.01 -0.01 0.00 4 6 0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 5 6 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 6 6 -0.02 0.00 0.01 0.04 0.04 -0.05 0.01 0.01 0.00 7 1 0.17 0.38 -0.15 -0.16 -0.36 0.15 0.10 0.23 -0.09 8 1 0.17 -0.38 -0.15 0.16 -0.36 -0.15 0.10 -0.23 -0.09 9 1 -0.18 0.02 0.37 -0.29 0.05 0.46 -0.10 0.00 0.18 10 1 -0.02 -0.03 0.05 0.01 0.10 -0.05 0.07 0.27 -0.20 11 1 -0.02 0.03 0.05 -0.01 0.10 0.05 0.07 -0.27 -0.20 12 1 -0.18 -0.02 0.37 0.30 0.05 -0.46 -0.10 0.00 0.18 13 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 14 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 15 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 16 1 0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 17 1 0.00 -0.03 0.05 0.00 0.00 -0.01 0.31 0.31 -0.18 18 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 -0.31 -0.18 19 1 -0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 -0.09 20 1 0.06 0.28 -0.19 0.01 0.06 -0.04 -0.02 -0.01 0.02 21 1 0.06 -0.28 -0.19 -0.01 0.06 0.04 -0.02 0.01 0.02 22 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 37 38 39 A A A Frequencies -- 1208.1114 1236.3023 1298.8960 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2998 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 6 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 7 1 0.00 0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 8 1 0.00 0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 9 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 10 1 0.00 -0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 11 1 0.00 -0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 12 1 -0.01 0.00 0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 13 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 15 6 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 16 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 17 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 18 1 -0.02 0.03 0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 19 1 0.00 -0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 20 1 0.00 0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 21 1 0.00 0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 22 8 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 23 8 0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2802 1318.7110 1371.3561 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 2 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 3 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 4 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 5 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 6 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 7 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 8 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 9 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 10 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 11 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 12 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 15 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 16 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 17 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 18 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 19 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 20 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 21 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 22 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4397 1453.8230 1464.5519 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7745 81.0542 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 2 6 -0.01 0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 3 6 -0.04 -0.04 0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 0.03 0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 5 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 6 6 0.04 -0.04 -0.09 0.02 0.05 -0.08 0.00 0.00 0.00 7 1 -0.20 -0.39 0.16 0.05 0.07 0.00 0.00 -0.01 0.01 8 1 0.20 -0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 9 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 10 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 11 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 12 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 13 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 14 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 15 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 16 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 17 1 0.01 0.00 0.01 -0.39 -0.15 0.17 0.10 0.14 -0.05 18 1 -0.01 0.00 -0.01 -0.39 0.15 0.17 -0.10 0.14 0.05 19 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 20 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 21 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 23 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.8122 1521.1434 1540.2813 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8109 IR Inten -- 17.0292 1.3326 6.2115 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 2 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 3 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 4 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 5 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 6 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 7 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 8 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 9 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 10 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 11 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 12 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 13 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 14 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 15 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 16 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 17 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 18 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 19 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 20 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 21 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.5856 1583.0538 1601.7117 Red. masses -- 2.9912 1.0961 3.6475 Frc consts -- 4.2866 1.6183 5.5133 IR Inten -- 8.0784 7.1285 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.16 0.12 -0.16 2 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 0.16 3 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 6 -0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 5 6 -0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 6 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 7 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 8 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 9 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 10 1 0.28 -0.08 -0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 11 1 0.28 0.08 -0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 12 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 13 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 14 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 16 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 17 1 -0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 18 1 -0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 19 1 0.00 0.00 0.04 0.09 0.00 -0.68 0.00 0.00 0.00 20 1 -0.14 -0.07 -0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 21 1 -0.14 0.07 -0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 22 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4206 3020.9140 3036.3435 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6742 5.8096 IR Inten -- 20.5766 106.7305 72.4716 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 0.00 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 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 5 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 11 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.03 0.00 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 17 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 20 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 21 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1818 3069.1172 3087.3873 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4644 7.6574 35.9249 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 0.00 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 0.00 0.00 0.00 -0.06 0.02 0.01 0.06 -0.02 0.00 5 6 0.00 0.00 0.00 0.06 0.02 -0.01 0.06 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 0.07 0.04 0.08 -0.12 -0.07 -0.14 11 1 0.00 0.00 0.00 -0.07 0.04 -0.08 -0.12 0.07 -0.14 12 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 13 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 0.00 0.50 0.00 0.00 0.00 0.02 0.00 0.09 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.84 0.00 0.15 0.00 0.00 0.00 0.05 0.00 0.01 20 1 0.06 -0.02 -0.02 0.62 -0.25 -0.18 -0.60 0.24 0.18 21 1 0.06 0.02 -0.02 -0.62 -0.25 0.18 -0.60 -0.24 0.18 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4878 3159.2485 3171.8825 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9219 5.7964 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 2 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 7 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 8 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 9 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 10 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 21 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8074 3290.9003 3307.6393 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7705 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 15 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 18 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.854861782.044211902.38203 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00000 Z 0.01599 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.3 (Joules/Mol) 121.69893 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.29 194.43 248.97 287.87 (Kelvin) 351.42 400.51 531.85 730.66 776.19 853.08 856.99 1017.78 1072.98 1126.41 1168.27 1201.26 1208.83 1231.08 1260.11 1330.58 1364.95 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.39 4346.42 4368.62 4404.35 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429889D-73 -73.366643 -168.932939 Total V=0 0.690531D+16 15.839183 36.471067 Vib (Bot) 0.910207D-87 -87.040860 -200.418986 Vib (Bot) 1 0.208386D+01 0.318868 0.734221 Vib (Bot) 2 0.165719D+01 0.219371 0.505121 Vib (Bot) 3 0.150665D+01 0.178013 0.409890 Vib (Bot) 4 0.116341D+01 0.065733 0.151356 Vib (Bot) 5 0.996555D+00 -0.001499 -0.003451 Vib (Bot) 6 0.801216D+00 -0.096250 -0.221625 Vib (Bot) 7 0.691276D+00 -0.160349 -0.369216 Vib (Bot) 8 0.492629D+00 -0.307480 -0.708000 Vib (Bot) 9 0.321380D+00 -0.492981 -1.135130 Vib (Bot) 10 0.293827D+00 -0.531908 -1.224763 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371716 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379075 Vib (V=0) 0.146206D+03 2.164967 4.985020 Vib (V=0) 1 0.264300D+01 0.422098 0.971916 Vib (V=0) 2 0.223097D+01 0.348494 0.802437 Vib (V=0) 3 0.208745D+01 0.319616 0.735943 Vib (V=0) 4 0.176630D+01 0.247065 0.568889 Vib (V=0) 5 0.161495D+01 0.208160 0.479307 Vib (V=0) 6 0.144443D+01 0.159696 0.367714 Vib (V=0) 7 0.135315D+01 0.131345 0.302434 Vib (V=0) 8 0.120191D+01 0.079873 0.183915 Vib (V=0) 9 0.109438D+01 0.039167 0.090186 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640674D+06 5.806637 13.370276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000854 0.000001086 0.000003315 2 6 0.000000055 -0.000000978 0.000001028 3 6 -0.000000362 0.000001994 0.000000753 4 6 -0.000000189 -0.000000131 0.000001430 5 6 0.000000421 -0.000000088 0.000000704 6 6 -0.000001488 -0.000001579 -0.000000882 7 1 0.000000726 -0.000000188 -0.000000463 8 1 0.000000882 0.000000190 -0.000000566 9 1 0.000000202 0.000000064 -0.000001880 10 1 0.000000380 -0.000000381 0.000000823 11 1 -0.000000465 0.000000428 0.000000410 12 1 0.000000412 -0.000000178 -0.000001414 13 6 0.000003141 0.000000953 0.000000413 14 6 -0.000001835 0.000000550 -0.000002020 15 6 -0.000002921 -0.000001488 -0.000001150 16 1 -0.000001893 0.000000104 -0.000001207 17 1 -0.000000974 -0.000000063 0.000000434 18 1 -0.000001235 -0.000000651 0.000000577 19 1 -0.000000368 -0.000000077 -0.000000224 20 1 0.000000727 -0.000001094 -0.000000238 21 1 0.000001068 0.000000968 -0.000000078 22 8 0.000002010 0.000003531 0.000001453 23 8 0.000000853 -0.000002971 -0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003531 RMS 0.000001263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003187 RMS 0.000000636 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12618 0.15481 0.16307 Eigenvalues --- 0.18370 0.18746 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R16 D87 D85 D94 1 0.56538 0.56537 -0.16959 0.16959 0.14496 D91 D81 D83 R21 D5 1 -0.14495 -0.11838 0.11838 -0.11435 0.11054 Angle between quadratic step and forces= 77.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007218 RMS(Int)= 0.00000001 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 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37588 0.00000 0.00000 0.00002 0.00002 4.37590 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37591 0.00000 0.00000 -0.00001 -0.00001 4.37589 R17 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R18 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R19 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R20 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R21 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R22 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R23 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R24 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R25 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R26 4.44173 0.00000 0.00000 -0.00057 -0.00057 4.44116 R27 4.44167 0.00000 0.00000 -0.00051 -0.00051 4.44115 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A4 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.09877 0.00000 0.00000 0.00001 0.00001 2.09878 A8 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A9 1.72736 0.00000 0.00000 -0.00003 -0.00003 1.72734 A10 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A11 1.63576 0.00000 0.00000 0.00003 0.00003 1.63578 A12 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A13 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A14 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A15 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A16 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A17 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A18 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A19 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A20 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A21 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A22 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87947 A23 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A26 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A27 1.72735 0.00000 0.00000 -0.00002 -0.00002 1.72734 A28 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A29 1.63575 0.00000 0.00000 0.00004 0.00004 1.63578 A30 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A31 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A32 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A33 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A34 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A35 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A36 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A37 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A38 1.54416 0.00000 0.00000 -0.00003 -0.00003 1.54414 A39 1.86553 0.00000 0.00000 0.00005 0.00005 1.86557 A40 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A41 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A42 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A43 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A44 1.54417 0.00000 0.00000 -0.00004 -0.00004 1.54413 A45 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A46 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A47 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A48 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A49 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 A50 1.82374 0.00000 0.00000 0.00024 0.00024 1.82399 A51 1.05538 0.00000 0.00000 0.00016 0.00016 1.05553 A52 2.15577 0.00000 0.00000 -0.00009 -0.00009 2.15568 A53 2.15579 0.00000 0.00000 -0.00011 -0.00011 2.15568 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.90008 0.00000 0.00000 0.00005 0.00005 -2.90002 D3 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60091 0.00000 0.00000 -0.00001 -0.00001 -0.60093 D6 2.99633 0.00000 0.00000 -0.00004 -0.00004 2.99630 D7 1.13882 0.00000 0.00000 0.00002 0.00002 1.13883 D8 2.78346 0.00000 0.00000 0.00004 0.00004 2.78350 D9 0.09752 0.00000 0.00000 0.00002 0.00002 0.09754 D10 -1.76000 0.00000 0.00000 0.00007 0.00007 -1.75993 D11 0.60093 0.00000 0.00000 0.00000 0.00000 0.60092 D12 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D13 -1.13881 0.00000 0.00000 -0.00002 -0.00002 -1.13883 D14 -2.78345 0.00000 0.00000 -0.00005 -0.00005 -2.78350 D15 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D16 1.76000 0.00000 0.00000 -0.00007 -0.00007 1.75993 D17 -0.56922 0.00000 0.00000 0.00001 0.00001 -0.56921 D18 1.53597 0.00000 0.00000 0.00001 0.00001 1.53598 D19 -2.75004 0.00000 0.00000 0.00000 0.00000 -2.75003 D20 3.01203 0.00000 0.00000 -0.00003 -0.00003 3.01200 D21 -1.16597 0.00000 0.00000 -0.00003 -0.00003 -1.16600 D22 0.83121 0.00000 0.00000 -0.00003 -0.00003 0.83118 D23 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D24 -2.95581 0.00000 0.00000 -0.00001 -0.00001 -2.95582 D25 -0.95863 0.00000 0.00000 -0.00001 -0.00001 -0.95864 D26 0.98650 0.00000 0.00000 0.00002 0.00002 0.98652 D27 -1.25623 0.00000 0.00000 0.00002 0.00002 -1.25622 D28 3.02077 0.00000 0.00000 0.00004 0.00004 3.02080 D29 -1.13275 0.00000 0.00000 0.00001 0.00001 -1.13274 D30 2.90770 0.00000 0.00000 0.00001 0.00001 2.90771 D31 0.90152 0.00000 0.00000 0.00003 0.00003 0.90154 D32 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D33 0.87103 0.00000 0.00000 -0.00001 -0.00001 0.87103 D34 -1.13515 0.00000 0.00000 0.00001 0.00001 -1.13514 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 2.08921 0.00000 0.00000 -0.00003 -0.00003 2.08918 D37 -2.15997 0.00000 0.00000 -0.00002 -0.00002 -2.15999 D38 -2.08916 0.00000 0.00000 -0.00002 -0.00002 -2.08918 D39 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D40 2.03404 0.00000 0.00000 -0.00003 -0.00003 2.03401 D41 2.16001 0.00000 0.00000 -0.00002 -0.00002 2.15999 D42 -2.03398 0.00000 0.00000 -0.00003 -0.00003 -2.03401 D43 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D44 1.77124 0.00000 0.00000 0.00000 0.00000 1.77124 D45 -0.42032 0.00000 0.00000 0.00001 0.00001 -0.42031 D46 -2.49224 0.00000 0.00000 0.00001 0.00001 -2.49223 D47 0.56919 0.00000 0.00000 0.00002 0.00002 0.56921 D48 -3.01204 0.00000 0.00000 0.00004 0.00004 -3.01200 D49 -1.22221 0.00000 0.00000 0.00002 0.00002 -1.22219 D50 -1.53600 0.00000 0.00000 0.00003 0.00003 -1.53597 D51 1.16595 0.00000 0.00000 0.00005 0.00005 1.16600 D52 2.95579 0.00000 0.00000 0.00003 0.00003 2.95582 D53 2.75000 0.00000 0.00000 0.00003 0.00003 2.75003 D54 -0.83122 0.00000 0.00000 0.00005 0.00005 -0.83118 D55 0.95861 0.00000 0.00000 0.00003 0.00003 0.95864 D56 0.42029 0.00000 0.00000 0.00002 0.00002 0.42032 D57 -1.77126 0.00000 0.00000 0.00002 0.00002 -1.77124 D58 2.49221 0.00000 0.00000 0.00002 0.00002 2.49224 D59 -0.98651 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D60 1.25623 0.00000 0.00000 -0.00002 -0.00002 1.25621 D61 -3.02077 0.00000 0.00000 -0.00003 -0.00003 -3.02080 D62 1.13275 0.00000 0.00000 -0.00001 -0.00001 1.13274 D63 -2.90770 0.00000 0.00000 -0.00001 -0.00001 -2.90771 D64 -0.90152 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D65 -3.11377 0.00000 0.00000 0.00001 0.00001 -3.11376 D66 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D67 1.13515 0.00000 0.00000 -0.00001 -0.00001 1.13514 D68 -2.59464 0.00000 0.00000 0.00012 0.00012 -2.59452 D69 2.59464 0.00000 0.00000 -0.00012 -0.00012 2.59452 D70 1.57636 0.00000 0.00000 0.00011 0.00011 1.57646 D71 0.48245 0.00000 0.00000 -0.00013 -0.00013 0.48232 D72 -0.48244 0.00000 0.00000 0.00012 0.00012 -0.48232 D73 -1.57634 0.00000 0.00000 -0.00012 -0.00012 -1.57646 D74 -1.92752 0.00000 0.00000 0.00032 0.00032 -1.92720 D75 2.24061 0.00000 0.00000 0.00031 0.00031 2.24092 D76 0.15808 0.00000 0.00000 0.00031 0.00031 0.15839 D77 1.92753 0.00000 0.00000 -0.00033 -0.00033 1.92720 D78 -2.24060 0.00000 0.00000 -0.00032 -0.00032 -2.24092 D79 -0.15808 0.00000 0.00000 -0.00032 -0.00032 -0.15839 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 1.76583 0.00000 0.00000 -0.00005 -0.00005 1.76578 D82 -2.00969 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D83 -1.76581 0.00000 0.00000 0.00003 0.00003 -1.76578 D84 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D85 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50764 D86 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D87 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50764 D88 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D89 1.91017 0.00000 0.00000 -0.00016 -0.00016 1.91000 D90 -0.09874 0.00000 0.00000 -0.00019 -0.00019 -0.09893 D91 -2.69562 0.00000 0.00000 -0.00018 -0.00018 -2.69580 D92 -1.91018 0.00000 0.00000 0.00018 0.00018 -1.91000 D93 0.09872 0.00000 0.00000 0.00020 0.00020 0.09893 D94 2.69560 0.00000 0.00000 0.00020 0.00020 2.69580 D95 -1.26762 0.00000 0.00000 -0.00016 -0.00016 -1.26777 D96 0.45440 0.00000 0.00000 0.00002 0.00002 0.45443 D97 1.26763 0.00000 0.00000 0.00014 0.00014 1.26777 D98 -0.45439 0.00000 0.00000 -0.00004 -0.00004 -0.45443 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.272752D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,15) 2.3156 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0955 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,21) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,14) 2.3156 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0987 -DE/DX = 0.0 ! ! R18 R(13,19) 1.098 -DE/DX = 0.0 ! ! R19 R(13,22) 1.4244 -DE/DX = 0.0 ! ! R20 R(13,23) 1.4244 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3892 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0773 -DE/DX = 0.0 ! ! R23 R(14,22) 1.3929 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0773 -DE/DX = 0.0 ! ! R25 R(15,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(16,20) 2.3505 -DE/DX = 0.0 ! ! R27 R(16,21) 2.3504 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.454 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7792 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2859 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.454 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7791 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2859 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2506 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2222 -DE/DX = 0.0 ! ! A9 A(2,3,15) 98.9706 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5325 -DE/DX = 0.0 ! ! A11 A(4,3,15) 93.722 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.6529 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7307 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6851 -DE/DX = 0.0 ! ! A15 A(3,4,20) 109.4923 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.2793 -DE/DX = 0.0 ! ! A17 A(5,4,20) 111.6646 -DE/DX = 0.0 ! ! A18 A(10,4,20) 105.6693 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7305 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2794 -DE/DX = 0.0 ! ! A21 A(4,5,21) 111.6647 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6859 -DE/DX = 0.0 ! ! A23 A(6,5,21) 109.492 -DE/DX = 0.0 ! ! A24 A(11,5,21) 105.669 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2511 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2219 -DE/DX = 0.0 ! ! A27 A(1,6,14) 98.9701 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5328 -DE/DX = 0.0 ! ! A29 A(5,6,14) 93.7215 -DE/DX = 0.0 ! ! A30 A(12,6,14) 99.6529 -DE/DX = 0.0 ! ! A31 A(16,13,19) 110.0597 -DE/DX = 0.0 ! ! A32 A(16,13,22) 109.8871 -DE/DX = 0.0 ! ! A33 A(16,13,23) 109.887 -DE/DX = 0.0 ! ! A34 A(19,13,22) 109.7871 -DE/DX = 0.0 ! ! A35 A(19,13,23) 109.7874 -DE/DX = 0.0 ! ! A36 A(22,13,23) 107.3909 -DE/DX = 0.0 ! ! A37 A(6,14,15) 106.8162 -DE/DX = 0.0 ! ! A38 A(6,14,17) 88.474 -DE/DX = 0.0 ! ! A39 A(6,14,22) 106.8868 -DE/DX = 0.0 ! ! A40 A(15,14,17) 127.1123 -DE/DX = 0.0 ! ! A41 A(15,14,22) 108.9927 -DE/DX = 0.0 ! ! A42 A(17,14,22) 114.2782 -DE/DX = 0.0 ! ! A43 A(3,15,14) 106.8164 -DE/DX = 0.0 ! ! A44 A(3,15,18) 88.4746 -DE/DX = 0.0 ! ! A45 A(3,15,23) 106.8864 -DE/DX = 0.0 ! ! A46 A(14,15,18) 127.1119 -DE/DX = 0.0 ! ! A47 A(14,15,23) 108.9928 -DE/DX = 0.0 ! ! A48 A(18,15,23) 114.2782 -DE/DX = 0.0 ! ! A49 A(13,16,20) 104.4929 -DE/DX = 0.0 ! ! A50 A(13,16,21) 104.4928 -DE/DX = 0.0 ! ! A51 A(20,16,21) 60.4686 -DE/DX = 0.0 ! ! A52 A(4,20,16) 123.5163 -DE/DX = 0.0 ! ! A53 A(5,21,16) 123.5178 -DE/DX = 0.0 ! ! A54 A(13,22,14) 106.8833 -DE/DX = 0.0 ! ! A55 A(13,23,15) 106.8832 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1623 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1617 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4297 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6772 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 65.2493 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4806 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5874 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) -100.8404 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4307 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6774 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -65.2491 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4799 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.588 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 100.8404 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.6138 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 88.0044 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) -157.5656 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.5766 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.8053 -DE/DX = 0.0 ! ! D22 D(9,3,4,20) 47.6248 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 70.0264 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) -169.3554 -DE/DX = 0.0 ! ! D25 D(15,3,4,20) -54.9254 -DE/DX = 0.0 ! ! D26 D(2,3,15,14) 56.5223 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) -71.9769 -DE/DX = 0.0 ! ! D28 D(2,3,15,23) 173.0771 -DE/DX = 0.0 ! ! D29 D(4,3,15,14) -64.9018 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) 166.5991 -DE/DX = 0.0 ! ! D31 D(4,3,15,23) 51.6531 -DE/DX = 0.0 ! ! D32 D(9,3,15,14) 178.4057 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) 49.9065 -DE/DX = 0.0 ! ! D34 D(9,3,15,23) -65.0395 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0009 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.7029 -DE/DX = 0.0 ! ! D37 D(3,4,5,21) -123.7571 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.7002 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0018 -DE/DX = 0.0 ! ! D40 D(10,4,5,21) 116.5418 -DE/DX = 0.0 ! ! D41 D(20,4,5,6) 123.7595 -DE/DX = 0.0 ! ! D42 D(20,4,5,11) -116.5385 -DE/DX = 0.0 ! ! D43 D(20,4,5,21) 0.0015 -DE/DX = 0.0 ! ! D44 D(3,4,20,16) 101.4845 -DE/DX = 0.0 ! ! D45 D(5,4,20,16) -24.0827 -DE/DX = 0.0 ! ! D46 D(10,4,20,16) -142.7948 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6121 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5771 -DE/DX = 0.0 ! ! D49 D(4,5,6,14) -70.0272 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -88.0065 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.8042 -DE/DX = 0.0 ! ! D52 D(11,5,6,14) 169.3541 -DE/DX = 0.0 ! ! D53 D(21,5,6,1) 157.5636 -DE/DX = 0.0 ! ! D54 D(21,5,6,12) -47.6257 -DE/DX = 0.0 ! ! D55 D(21,5,6,14) 54.9242 -DE/DX = 0.0 ! ! D56 D(4,5,21,16) 24.081 -DE/DX = 0.0 ! ! D57 D(6,5,21,16) -101.4856 -DE/DX = 0.0 ! ! D58 D(11,5,21,16) 142.7932 -DE/DX = 0.0 ! ! D59 D(1,6,14,15) -56.5227 -DE/DX = 0.0 ! ! D60 D(1,6,14,17) 71.9766 -DE/DX = 0.0 ! ! D61 D(1,6,14,22) -173.0776 -DE/DX = 0.0 ! ! D62 D(5,6,14,15) 64.9016 -DE/DX = 0.0 ! ! D63 D(5,6,14,17) -166.599 -DE/DX = 0.0 ! ! D64 D(5,6,14,22) -51.6532 -DE/DX = 0.0 ! ! D65 D(12,6,14,15) -178.4056 -DE/DX = 0.0 ! ! D66 D(12,6,14,17) -49.9063 -DE/DX = 0.0 ! ! D67 D(12,6,14,22) 65.0396 -DE/DX = 0.0 ! ! D68 D(19,13,16,20) -148.6617 -DE/DX = 0.0 ! ! D69 D(19,13,16,21) 148.6621 -DE/DX = 0.0 ! ! D70 D(22,13,16,20) 90.3185 -DE/DX = 0.0 ! ! D71 D(22,13,16,21) 27.6424 -DE/DX = 0.0 ! ! D72 D(23,13,16,20) -27.6416 -DE/DX = 0.0 ! ! D73 D(23,13,16,21) -90.3178 -DE/DX = 0.0 ! ! D74 D(16,13,22,14) -110.4388 -DE/DX = 0.0 ! ! D75 D(19,13,22,14) 128.3777 -DE/DX = 0.0 ! ! D76 D(23,13,22,14) 9.0575 -DE/DX = 0.0 ! ! D77 D(16,13,23,15) 110.4392 -DE/DX = 0.0 ! ! D78 D(19,13,23,15) -128.3771 -DE/DX = 0.0 ! ! D79 D(22,13,23,15) -9.0571 -DE/DX = 0.0 ! ! D80 D(6,14,15,3) 0.0002 -DE/DX = 0.0 ! ! D81 D(6,14,15,18) 101.1749 -DE/DX = 0.0 ! ! D82 D(6,14,15,23) -115.147 -DE/DX = 0.0 ! ! D83 D(17,14,15,3) -101.1737 -DE/DX = 0.0 ! ! D84 D(17,14,15,18) 0.0009 -DE/DX = 0.0 ! ! D85 D(17,14,15,23) 143.6791 -DE/DX = 0.0 ! ! D86 D(22,14,15,3) 115.1478 -DE/DX = 0.0 ! ! D87 D(22,14,15,18) -143.6775 -DE/DX = 0.0 ! ! D88 D(22,14,15,23) 0.0006 -DE/DX = 0.0 ! ! D89 D(6,14,22,13) 109.4446 -DE/DX = 0.0 ! ! D90 D(15,14,22,13) -5.6574 -DE/DX = 0.0 ! ! D91 D(17,14,22,13) -154.4477 -DE/DX = 0.0 ! ! D92 D(3,15,23,13) -109.4455 -DE/DX = 0.0 ! ! D93 D(14,15,23,13) 5.6565 -DE/DX = 0.0 ! ! D94 D(18,15,23,13) 154.4463 -DE/DX = 0.0 ! ! D95 D(13,16,20,4) -72.629 -DE/DX = 0.0 ! ! D96 D(21,16,20,4) 26.0355 -DE/DX = 0.0 ! ! D97 D(13,16,21,5) 72.6297 -DE/DX = 0.0 ! ! 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0000122|||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 9 minutes 50.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 19:54:40 2018.