Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6300. 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 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Excerise 2\Exo\b3lyp noeigen TS\Exo_Cyclohexadiene_dioxole_TS_freeze_b3lyp.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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 -1.09313 -1.35478 0.10195 H -0.93329 -2.42867 0.01008 C -2.02308 -0.7044 -0.70191 H -2.61751 -1.25045 -1.42748 C -2.0239 0.70195 -0.70304 H -2.61889 1.2461 -1.4296 C -1.09504 1.3548 0.09995 H -0.93594 2.42857 0.00593 C -0.70346 0.77181 1.43375 C -0.70287 -0.76917 1.43507 H 0.28788 1.16233 1.73996 H -1.42188 -1.14053 2.19502 H -1.42207 1.14393 2.19368 H 0.28847 -1.15839 1.74282 C 2.36118 0.00069 0.35931 C 0.62829 0.69963 -0.99699 C 0.62831 -0.7012 -0.99562 H 2.21772 0.00152 1.44746 H 0.36767 1.41515 -1.75349 H 0.36881 -1.41787 -1.7515 H 3.40326 0.00069 0.01278 O 1.69709 1.16513 -0.19973 O 1.69766 -1.16492 -0.19783 Add virtual bond connecting atoms C16 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5075 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1436 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4064 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0854 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3906 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.1453 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.541 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.1101 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(11,18) 2.271 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.2704 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4523 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.4123 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0735 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.6832 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 114.8002 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.0199 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 120.1736 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 95.6498 calculate D2E/DX2 analytically ! ! A6 A(10,1,17) 97.2648 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.1563 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 117.9382 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.1497 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.1461 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 117.945 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.1545 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.6891 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.1913 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 95.6203 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.8074 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 98.0216 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 97.2177 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.806 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.905 calculate D2E/DX2 analytically ! ! A21 A(7,9,13) 107.9328 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.5905 calculate D2E/DX2 analytically ! ! A23 A(10,9,13) 109.5646 calculate D2E/DX2 analytically ! ! A24 A(11,9,13) 105.7649 calculate D2E/DX2 analytically ! ! A25 A(1,10,9) 112.8063 calculate D2E/DX2 analytically ! ! A26 A(1,10,12) 107.9244 calculate D2E/DX2 analytically ! ! A27 A(1,10,14) 109.9142 calculate D2E/DX2 analytically ! ! A28 A(9,10,12) 109.5638 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 110.5893 calculate D2E/DX2 analytically ! ! A30 A(12,10,14) 105.7653 calculate D2E/DX2 analytically ! ! A31 A(9,11,18) 122.9738 calculate D2E/DX2 analytically ! ! A32 A(10,14,18) 122.9835 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.9045 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.7375 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.7358 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.2055 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.2084 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6724 calculate D2E/DX2 analytically ! ! A39 A(7,16,17) 107.7527 calculate D2E/DX2 analytically ! ! A40 A(7,16,19) 87.808 calculate D2E/DX2 analytically ! ! A41 A(7,16,22) 102.6277 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8577 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 109.2101 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 111.2159 calculate D2E/DX2 analytically ! ! A45 A(1,17,16) 107.781 calculate D2E/DX2 analytically ! ! A46 A(1,17,20) 87.8711 calculate D2E/DX2 analytically ! ! A47 A(1,17,23) 102.6315 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8307 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.2003 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 111.1961 calculate D2E/DX2 analytically ! ! A51 A(11,18,14) 61.4634 calculate D2E/DX2 analytically ! ! A52 A(11,18,15) 103.8369 calculate D2E/DX2 analytically ! ! A53 A(14,18,15) 103.8667 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 107.401 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 107.4017 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.7719 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.2817 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -154.6174 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 35.329 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 103.582 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -66.4715 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) 169.5683 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,12) -69.247 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,14) 45.6445 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,9) -33.6686 calculate D2E/DX2 analytically ! ! D11 D(3,1,10,12) 87.5162 calculate D2E/DX2 analytically ! ! D12 D(3,1,10,14) -157.5923 calculate D2E/DX2 analytically ! ! D13 D(17,1,10,9) 67.2209 calculate D2E/DX2 analytically ! ! D14 D(17,1,10,12) -171.5944 calculate D2E/DX2 analytically ! ! D15 D(17,1,10,14) -56.7029 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) -179.6003 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) 46.8525 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,23) -64.3985 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,16) 58.2736 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) -75.2736 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,23) 173.4754 calculate D2E/DX2 analytically ! ! D22 D(10,1,17,16) -63.1777 calculate D2E/DX2 analytically ! ! D23 D(10,1,17,20) 163.2751 calculate D2E/DX2 analytically ! ! D24 D(10,1,17,23) 52.0241 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 170.1504 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) -0.0166 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0072 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -170.1742 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 169.2394 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -35.2864 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,16) 66.4444 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.8235 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 154.6507 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,16) -103.6184 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 33.6006 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) 157.5186 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,13) -87.5907 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -169.5567 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -45.6386 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,13) 69.2521 calculate D2E/DX2 analytically ! ! D41 D(16,7,9,10) -67.2293 calculate D2E/DX2 analytically ! ! D42 D(16,7,9,11) 56.6888 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,13) 171.5795 calculate D2E/DX2 analytically ! ! D44 D(5,7,16,17) -58.2494 calculate D2E/DX2 analytically ! ! D45 D(5,7,16,19) 75.2942 calculate D2E/DX2 analytically ! ! D46 D(5,7,16,22) -173.449 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) 179.6248 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) -46.8317 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,22) 64.4252 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,17) 63.2048 calculate D2E/DX2 analytically ! ! D51 D(9,7,16,19) -163.2516 calculate D2E/DX2 analytically ! ! D52 D(9,7,16,22) -51.9948 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,1) 0.0388 calculate D2E/DX2 analytically ! ! D54 D(7,9,10,12) -120.2096 calculate D2E/DX2 analytically ! ! D55 D(7,9,10,14) 123.5896 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,1) -123.5005 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,12) 116.2512 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) 0.0503 calculate D2E/DX2 analytically ! ! D59 D(13,9,10,1) 120.298 calculate D2E/DX2 analytically ! ! D60 D(13,9,10,12) 0.0497 calculate D2E/DX2 analytically ! ! D61 D(13,9,10,14) -116.1512 calculate D2E/DX2 analytically ! ! D62 D(7,9,11,18) -98.69 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,18) 26.508 calculate D2E/DX2 analytically ! ! D64 D(13,9,11,18) 145.0474 calculate D2E/DX2 analytically ! ! D65 D(1,10,14,18) 98.6032 calculate D2E/DX2 analytically ! ! D66 D(9,10,14,18) -26.6011 calculate D2E/DX2 analytically ! ! D67 D(12,10,14,18) -145.1392 calculate D2E/DX2 analytically ! ! D68 D(9,11,18,14) -29.1135 calculate D2E/DX2 analytically ! ! D69 D(9,11,18,15) 69.341 calculate D2E/DX2 analytically ! ! D70 D(10,14,18,11) 29.1558 calculate D2E/DX2 analytically ! ! D71 D(10,14,18,15) -69.249 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,11) 148.2273 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,14) -148.2577 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,11) 26.1199 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,14) 89.635 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,11) -89.6629 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,14) -26.1479 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -113.8176 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 119.5131 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) 3.2895 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 113.8029 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -119.527 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) -3.3054 calculate D2E/DX2 analytically ! ! D84 D(7,16,17,1) -0.0128 calculate D2E/DX2 analytically ! ! D85 D(7,16,17,20) 103.5607 calculate D2E/DX2 analytically ! ! D86 D(7,16,17,23) -110.7976 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,1) -103.4812 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0923 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) 145.734 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,1) 110.7581 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) -145.6684 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) -0.0267 calculate D2E/DX2 analytically ! ! D93 D(7,16,22,15) 112.0759 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) -2.0631 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) -155.3494 calculate D2E/DX2 analytically ! ! D96 D(1,17,23,15) -112.0636 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) 2.1055 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) 155.2956 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 -1.093133 -1.354784 0.101952 2 1 0 -0.933285 -2.428669 0.010084 3 6 0 -2.023084 -0.704404 -0.701911 4 1 0 -2.617507 -1.250451 -1.427480 5 6 0 -2.023895 0.701953 -0.703039 6 1 0 -2.618887 1.246101 -1.429596 7 6 0 -1.095044 1.354799 0.099947 8 1 0 -0.935941 2.428574 0.005929 9 6 0 -0.703455 0.771805 1.433750 10 6 0 -0.702872 -0.769172 1.435072 11 1 0 0.287877 1.162325 1.739961 12 1 0 -1.421877 -1.140528 2.195023 13 1 0 -1.422074 1.143933 2.193678 14 1 0 0.288472 -1.158386 1.742818 15 6 0 2.361182 0.000694 0.359305 16 6 0 0.628287 0.699630 -0.996990 17 6 0 0.628312 -0.701201 -0.995619 18 1 0 2.217716 0.001521 1.447458 19 1 0 0.367669 1.415146 -1.753494 20 1 0 0.368813 -1.417869 -1.751501 21 1 0 3.403259 0.000694 0.012778 22 8 0 1.697087 1.165128 -0.199731 23 8 0 1.697662 -1.164917 -0.197827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089596 0.000000 3 C 1.390683 2.160483 0.000000 4 H 2.161889 2.508265 1.085337 0.000000 5 C 2.396768 3.390983 1.406358 2.165426 0.000000 6 H 3.382036 4.291604 2.165404 2.496553 1.085356 7 C 2.709584 3.787990 2.396779 3.382049 1.390596 8 H 3.787839 4.857246 3.390939 4.291567 2.160440 9 C 2.539275 3.510368 2.912329 3.992462 2.512829 10 C 1.507466 2.199457 2.512738 3.477307 2.912186 11 H 3.305465 4.168807 3.845511 4.929039 3.394773 12 H 2.129536 2.583019 2.990632 3.816300 3.486535 13 H 3.275226 4.215505 3.487406 4.502768 2.991405 14 H 2.154030 2.471574 3.395010 4.301625 3.845792 15 C 3.719656 4.108196 4.565647 5.435560 4.566097 16 C 2.896822 3.638538 3.014656 3.810947 2.668423 17 C 2.143643 2.536566 2.667616 3.320169 3.014738 18 H 3.822522 4.230919 4.806506 5.762993 4.806923 19 H 3.639936 4.424658 3.363632 4.015342 2.707707 20 H 2.361473 2.412542 2.707738 3.008509 3.364219 21 H 4.697107 4.970656 5.518437 6.315800 5.518891 22 O 3.771776 4.458504 4.193687 5.094910 3.783326 23 O 2.813264 2.926120 3.782872 4.487766 4.194095 6 7 8 9 10 6 H 0.000000 7 C 2.161808 0.000000 8 H 2.508243 1.089562 0.000000 9 C 3.477440 1.507400 2.199456 0.000000 10 C 3.992338 2.539215 3.510321 1.540978 0.000000 11 H 4.301440 2.153872 2.471434 1.108607 2.192082 12 H 4.501854 3.274572 4.215063 2.180065 1.110135 13 H 3.817187 2.129583 2.583191 1.110128 2.180070 14 H 4.929351 3.305940 4.169203 2.192049 1.108584 15 C 5.436202 3.721070 4.109805 3.337820 3.337423 16 C 3.321132 2.145317 2.538090 2.772588 3.137561 17 C 3.811118 2.897819 3.639434 3.137704 2.772171 18 H 5.763605 3.823810 4.232510 3.021054 3.020589 19 H 3.008821 2.361867 2.412883 3.423407 4.010518 20 H 4.015808 3.641212 4.425615 4.011266 3.423969 21 H 6.316465 4.698503 4.972253 4.413488 4.413154 22 O 4.488514 2.814565 2.927700 2.930113 3.489112 23 O 5.095376 3.773174 4.459883 3.489742 2.930109 11 12 13 14 15 11 H 0.000000 12 H 2.904044 0.000000 13 H 1.769217 2.284461 0.000000 14 H 2.320713 1.769209 2.903432 0.000000 15 C 2.748489 4.357038 4.357172 2.748400 0.000000 16 C 2.796581 4.216432 3.818605 3.327799 2.308890 17 C 3.327465 3.817916 4.216660 2.797060 2.308964 18 H 2.270970 3.887128 3.887161 2.270375 1.097570 19 H 3.503500 5.032368 4.342454 4.342066 3.230896 20 H 4.342149 4.342642 5.033343 3.504861 3.230690 21 H 3.746752 5.417243 5.417302 3.746786 1.098183 22 O 2.397558 4.558380 3.931669 3.340121 1.452395 23 O 3.340445 3.931647 4.558820 2.398325 1.452344 16 17 18 19 20 16 C 0.000000 17 C 1.400832 0.000000 18 H 2.998161 2.998107 0.000000 19 H 1.073398 2.263014 3.958169 0.000000 20 H 2.262834 1.073457 3.958087 2.833016 0.000000 21 H 3.034570 3.034774 1.861134 3.786185 3.785877 22 O 1.412319 2.293230 2.082851 2.060107 3.293050 23 O 2.293199 1.412450 2.082786 3.293282 2.060031 21 22 23 21 H 0.000000 22 O 2.076557 0.000000 23 O 2.076551 2.330046 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 1.093133 1.354784 0.101952 2 1 0 0.933285 2.428669 0.010084 3 6 0 2.023084 0.704404 -0.701911 4 1 0 2.617507 1.250451 -1.427480 5 6 0 2.023895 -0.701953 -0.703039 6 1 0 2.618887 -1.246101 -1.429596 7 6 0 1.095044 -1.354799 0.099947 8 1 0 0.935941 -2.428574 0.005929 9 6 0 0.703455 -0.771805 1.433750 10 6 0 0.702872 0.769172 1.435072 11 1 0 -0.287877 -1.162325 1.739961 12 1 0 1.421877 1.140528 2.195023 13 1 0 1.422074 -1.143933 2.193678 14 1 0 -0.288472 1.158386 1.742818 15 6 0 -2.361182 -0.000694 0.359305 16 6 0 -0.628287 -0.699630 -0.996990 17 6 0 -0.628312 0.701201 -0.995619 18 1 0 -2.217716 -0.001521 1.447458 19 1 0 -0.367669 -1.415146 -1.753494 20 1 0 -0.368813 1.417869 -1.751501 21 1 0 -3.403259 -0.000694 0.012778 22 8 0 -1.697087 -1.165128 -0.199731 23 8 0 -1.697662 1.164917 -0.197827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000354 1.0978100 1.0231981 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.065722459063 2.560170612120 0.192661450882 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 2.065722459063 2.560170612120 0.192661450882 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 2.065722459063 2.560170612120 0.192661450882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.065722459063 2.560170612120 0.192661450882 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.763653608567 4.589519174087 0.019056090506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.763653608567 4.589519174087 0.019056090506 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.823075110109 1.331130449804 -1.326419467478 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 8 SP 3 bf 19 - 22 3.823075110109 1.331130449804 -1.326419467478 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 9 SP 1 bf 23 - 26 3.823075110109 1.331130449804 -1.326419467478 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.823075110109 1.331130449804 -1.326419467478 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.946371834178 2.363009684346 -2.697546167990 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 4.946371834178 2.363009684346 -2.697546167990 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 3.824607557004 -1.326499125332 -1.328551078556 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 14 SP 3 bf 36 - 39 3.824607557004 -1.326499125332 -1.328551078556 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 15 SP 1 bf 40 - 43 3.824607557004 -1.326499125332 -1.328551078556 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 3.824607557004 -1.326499125332 -1.328551078556 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.948979441446 -2.354789872281 -2.701544828487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 4.948979441446 -2.354789872281 -2.701544828487 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.069333492579 -2.560199192367 0.188872549985 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 C7 Shell 20 SP 3 bf 53 - 56 2.069333492579 -2.560199192367 0.188872549985 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 C7 Shell 21 SP 1 bf 57 - 60 2.069333492579 -2.560199192367 0.188872549985 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.069333492579 -2.560199192367 0.188872549985 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.768672303274 -4.589339857017 0.011204278424 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.768672303274 -4.589339857017 0.011204278424 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.329337576087 -1.458500161560 2.709394935207 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 C9 Shell 26 SP 3 bf 70 - 73 1.329337576087 -1.458500161560 2.709394935207 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 C9 Shell 27 SP 1 bf 74 - 77 1.329337576087 -1.458500161560 2.709394935207 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.329337576087 -1.458500161560 2.709394935207 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.328235998332 1.453524345566 2.711893153154 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 C10 Shell 30 SP 3 bf 85 - 88 1.328235998332 1.453524345566 2.711893153154 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 C10 Shell 31 SP 1 bf 89 - 92 1.328235998332 1.453524345566 2.711893153154 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.328235998332 1.453524345566 2.711893153154 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.544008444278 -2.196475925684 3.288049864084 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 -0.544008444278 -2.196475925684 3.288049864084 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.686958568458 2.155285421509 4.147992417567 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 2.686958568458 2.155285421509 4.147992417567 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.687330647958 -2.161720229766 4.145450735918 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.687330647958 -2.161720229766 4.145450735918 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.545132631660 2.189032297943 3.293448811645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.545132631660 2.189032297943 3.293448811645 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.461986984277 -0.001311289833 0.678988140358 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 42 SP 3 bf 108 - 111 -4.461986984277 -0.001311289833 0.678988140358 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 43 SP 1 bf 112 - 115 -4.461986984277 -0.001311289833 0.678988140358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.461986984277 -0.001311289833 0.678988140358 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.187290077365 -1.322109063340 -1.884037965044 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 C16 Shell 46 SP 3 bf 123 - 126 -1.187290077365 -1.322109063340 -1.884037965044 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 C16 Shell 47 SP 1 bf 127 - 130 -1.187290077365 -1.322109063340 -1.884037965044 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.187290077365 -1.322109063340 -1.884037965044 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.187337199995 1.325077885118 -1.881447150516 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 C17 Shell 50 SP 3 bf 138 - 141 -1.187337199995 1.325077885118 -1.881447150516 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 C17 Shell 51 SP 1 bf 142 - 145 -1.187337199995 1.325077885118 -1.881447150516 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.187337199995 1.325077885118 -1.881447150516 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.190875534968 -0.002874105688 2.735299301036 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 -4.190875534968 -0.002874105688 2.735299301036 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.694793493625 -2.674238369461 -3.313623343476 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 -0.694793493625 -2.674238369461 -3.313623343476 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.696955096577 2.679384110994 -3.309857119294 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 -0.696955096577 2.679384110994 -3.309857119294 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.431227123656 -0.001311200176 0.024147012708 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 -6.431227123656 -0.001311200176 0.024147012708 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.207029408243 -2.201772706790 -0.377436798066 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 -3.207029408243 -2.201772706790 -0.377436798066 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 -3.207029408243 -2.201772706790 -0.377436798066 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.207029408243 -2.201772706790 -0.377436798066 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.208115800300 2.201374220559 -0.373838759509 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 -3.208115800300 2.201374220559 -0.373838759509 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 -3.208115800300 2.201374220559 -0.373838759509 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.208115800300 2.201374220559 -0.373838759509 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 660.4925898541 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) = -500.481867589 A.U. after 15 cycles NFock= 15 Conv=0.50D-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= 1.26D-01 1.83D-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= 1.03D-02 3.18D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.84D-05 1.75D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.74D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-10 2.45D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-13 5.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 389 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 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18051 -10.18032 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64131 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51146 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43498 -0.40648 -0.39958 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12097 0.12597 0.13278 0.14452 0.14638 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22881 0.23536 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31385 0.32790 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49326 0.51331 0.52267 Alpha virt. eigenvalues -- 0.54237 0.54441 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60551 0.61899 0.63675 0.64620 0.67781 Alpha virt. eigenvalues -- 0.68825 0.70862 0.72265 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80765 0.81617 0.83403 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85698 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89389 0.89602 0.91403 0.92472 Alpha virt. eigenvalues -- 0.94191 0.95261 1.00792 1.01477 1.02673 Alpha virt. eigenvalues -- 1.03803 1.09771 1.09869 1.12961 1.18737 Alpha virt. eigenvalues -- 1.18869 1.22329 1.23677 1.28179 1.29232 Alpha virt. eigenvalues -- 1.37839 1.37970 1.42825 1.44455 1.45096 Alpha virt. eigenvalues -- 1.48257 1.50280 1.51874 1.53106 1.62217 Alpha virt. eigenvalues -- 1.64714 1.66551 1.71393 1.73665 1.77194 Alpha virt. eigenvalues -- 1.77559 1.79563 1.85593 1.86274 1.89937 Alpha virt. eigenvalues -- 1.91562 1.93145 1.96923 1.98781 1.99395 Alpha virt. eigenvalues -- 2.00546 2.02754 2.03240 2.05744 2.10417 Alpha virt. eigenvalues -- 2.12869 2.15877 2.16378 2.21808 2.24015 Alpha virt. eigenvalues -- 2.25828 2.27022 2.30434 2.31429 2.32078 Alpha virt. eigenvalues -- 2.38540 2.40978 2.41149 2.44514 2.45771 Alpha virt. eigenvalues -- 2.48409 2.52541 2.54767 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67329 2.69129 2.69859 2.70415 2.73700 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84918 2.85996 2.94538 Alpha virt. eigenvalues -- 3.11852 3.14234 4.01454 4.14534 4.14962 Alpha virt. eigenvalues -- 4.25172 4.27634 4.37386 4.41238 4.46803 Alpha virt. eigenvalues -- 4.51209 4.67788 4.94106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17045 -19.17040 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 2 2S 0.00004 -0.00015 0.00018 -0.00048 0.00108 3 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 4 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 5 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 6 3S -0.00055 0.00129 -0.00118 0.00196 -0.00512 7 3PX 0.00009 0.00024 0.00025 -0.00104 0.00109 8 3PY 0.00026 -0.00059 0.00082 -0.00048 0.00183 9 3PZ -0.00015 -0.00032 -0.00040 -0.00010 0.00005 10 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 11 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 12 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 13 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 14 4XZ 0.00001 -0.00002 0.00004 0.00010 -0.00014 15 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 16 2 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 17 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 18 3 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 19 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 20 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 21 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 22 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 23 3S 0.00050 -0.00134 0.00029 0.00044 0.00134 24 3PX -0.00025 0.00054 -0.00030 -0.00003 -0.00070 25 3PY -0.00024 0.00004 -0.00026 0.00013 -0.00044 26 3PZ 0.00020 -0.00032 0.00022 -0.00008 0.00075 27 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 28 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 29 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 30 4XY 0.00000 0.00001 0.00001 -0.00002 0.00000 31 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 32 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 33 4 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 34 2S 0.00009 -0.00009 0.00014 -0.00020 0.00037 35 5 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 36 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 37 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 38 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 39 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 40 3S -0.00137 0.00041 0.00029 0.00049 -0.00133 41 3PX 0.00055 -0.00022 -0.00030 -0.00005 0.00070 42 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00045 43 3PZ -0.00033 0.00018 0.00022 -0.00006 -0.00075 44 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 45 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 46 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 47 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 48 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 49 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 50 6 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 51 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 52 7 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 53 2S -0.00015 0.00003 0.00018 -0.00045 -0.00109 54 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 55 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 56 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 57 3S 0.00133 -0.00046 -0.00117 0.00179 0.00517 58 3PX 0.00024 0.00010 0.00025 -0.00100 -0.00112 59 3PY 0.00061 -0.00022 -0.00082 0.00041 0.00184 60 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 61 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 62 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 63 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 64 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 65 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 66 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 67 8 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 68 2S 0.00012 -0.00004 -0.00027 -0.00006 0.00002 69 9 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 70 2S 0.00002 -0.00008 -0.00010 -0.00015 -0.00035 71 2PX -0.00004 0.00003 0.00009 0.00013 0.00014 72 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 73 2PZ -0.00006 0.00001 0.00002 0.00020 0.00029 74 3S -0.00024 0.00071 0.00077 -0.00016 0.00023 75 3PX -0.00004 -0.00012 -0.00010 -0.00059 -0.00160 76 3PY -0.00035 0.00016 0.00001 0.00019 0.00098 77 3PZ 0.00051 -0.00031 -0.00057 -0.00026 -0.00039 78 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 79 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 80 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 81 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 82 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 83 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 84 10 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 85 2S -0.00008 0.00002 -0.00010 -0.00016 0.00035 86 2PX 0.00003 -0.00004 0.00009 0.00014 -0.00014 87 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 88 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 89 3S 0.00073 -0.00019 0.00078 -0.00016 -0.00023 90 3PX -0.00012 -0.00004 -0.00010 -0.00064 0.00158 91 3PY -0.00019 0.00034 -0.00001 -0.00022 0.00097 92 3PZ -0.00035 0.00049 -0.00057 -0.00027 0.00039 93 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 94 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 95 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 96 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 97 4XZ -0.00001 0.00003 -0.00003 0.00001 0.00000 98 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 99 11 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 100 2S -0.00047 -0.00003 0.00006 -0.00039 -0.00043 101 12 H 1S 0.00000 -0.00004 0.00002 0.00005 -0.00012 102 2S 0.00010 -0.00016 0.00018 0.00053 -0.00086 103 13 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 104 2S -0.00017 0.00009 0.00017 0.00051 0.00088 105 14 H 1S -0.00006 0.00010 -0.00008 -0.00004 0.00016 106 2S 0.00000 -0.00047 0.00006 -0.00041 0.00042 107 15 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 108 2S 0.00018 0.00019 0.04855 -0.00060 -0.00001 109 2PX 0.00012 0.00012 0.00076 0.00005 0.00000 110 2PY -0.00028 0.00027 0.00000 0.00000 0.00013 111 2PZ -0.00012 -0.00013 -0.00052 -0.00005 0.00000 112 3S -0.00190 -0.00203 -0.01409 0.00255 0.00004 113 3PX -0.00034 -0.00037 -0.00091 0.00117 0.00002 114 3PY 0.00076 -0.00071 0.00000 0.00000 0.00010 115 3PZ 0.00032 0.00034 0.00027 -0.00089 -0.00002 116 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 117 4YY 0.00030 0.00032 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 119 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 120 4XZ -0.00008 -0.00008 0.00003 -0.00022 0.00000 121 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 0.00000 -0.00014 0.69098 0.71338 123 2S 0.00025 0.00008 -0.00042 0.03413 0.03646 124 2PX -0.00025 0.00003 -0.00001 -0.00033 -0.00027 125 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 126 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00073 127 3S -0.00216 0.00008 0.00097 -0.00759 -0.02213 128 3PX 0.00099 -0.00034 -0.00065 -0.00012 0.00052 129 3PY 0.00071 0.00003 0.00051 0.00075 -0.00571 130 3PZ -0.00084 0.00033 0.00076 -0.00105 -0.00436 131 4XX 0.00014 -0.00003 0.00006 -0.00626 -0.00617 132 4YY 0.00010 -0.00009 -0.00004 -0.00629 -0.00581 133 4ZZ 0.00007 -0.00003 -0.00005 -0.00622 -0.00606 134 4XY 0.00009 0.00002 -0.00004 0.00008 -0.00005 135 4XZ -0.00009 0.00002 -0.00016 -0.00016 -0.00012 136 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00002 137 17 C 1S 0.00000 0.00001 -0.00014 0.71301 -0.69136 138 2S 0.00007 0.00026 -0.00042 0.03526 -0.03538 139 2PX 0.00005 -0.00025 -0.00001 -0.00033 0.00026 140 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 141 2PZ -0.00002 0.00019 0.00001 0.00060 -0.00071 142 3S 0.00023 -0.00215 0.00097 -0.00830 0.02189 143 3PX -0.00041 0.00097 -0.00065 -0.00010 -0.00052 144 3PY 0.00002 -0.00071 -0.00051 -0.00057 -0.00573 145 3PZ 0.00039 -0.00082 0.00075 -0.00120 0.00432 146 4XX -0.00003 0.00014 0.00006 -0.00645 0.00597 147 4YY -0.00010 0.00009 -0.00004 -0.00647 0.00561 148 4ZZ -0.00003 0.00007 -0.00005 -0.00640 0.00586 149 4XY -0.00002 -0.00009 0.00004 -0.00008 -0.00006 150 4XZ 0.00002 -0.00009 -0.00016 -0.00016 0.00012 151 4YZ 0.00002 0.00008 0.00000 -0.00012 0.00002 152 18 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 153 2S 0.00015 0.00016 0.00274 0.00000 0.00000 154 19 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 155 2S 0.00007 0.00009 0.00033 0.00145 0.00020 156 20 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00016 157 2S 0.00009 0.00008 0.00033 0.00146 -0.00015 158 21 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 159 2S 0.00008 0.00008 0.00246 0.00002 0.00000 160 22 O 1S 0.99216 0.03313 -0.00008 -0.00005 -0.00016 161 2S 0.02570 0.00093 -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 0.00026 0.00167 0.00062 0.00467 166 3PX 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3S 0.60313 58 3PX 0.30473 59 3PY 0.25713 60 3PZ 0.25873 61 4XX -0.01402 62 4YY 0.01101 63 4ZZ -0.00501 64 4XY 0.00445 65 4XZ 0.00747 66 4YZ 0.00653 67 8 H 1S 0.53365 68 2S 0.33921 69 9 C 1S 1.99221 70 2S 0.68102 71 2PX 0.71909 72 2PY 0.68986 73 2PZ 0.69611 74 3S 0.58734 75 3PX 0.33866 76 3PY 0.26394 77 3PZ 0.28324 78 4XX 0.00485 79 4YY -0.00227 80 4ZZ -0.00063 81 4XY 0.00703 82 4XZ 0.00957 83 4YZ 0.00771 84 10 C 1S 1.99221 85 2S 0.68102 86 2PX 0.71910 87 2PY 0.68984 88 2PZ 0.69611 89 3S 0.58733 90 3PX 0.33865 91 3PY 0.26384 92 3PZ 0.28332 93 4XX 0.00486 94 4YY -0.00227 95 4ZZ -0.00064 96 4XY 0.00701 97 4XZ 0.00958 98 4YZ 0.00772 99 11 H 1S 0.52755 100 2S 0.32789 101 12 H 1S 0.52593 102 2S 0.33047 103 13 H 1S 0.52593 104 2S 0.33048 105 14 H 1S 0.52756 106 2S 0.32791 107 15 C 1S 1.99201 108 2S 0.71310 109 2PX 0.70875 110 2PY 0.51737 111 2PZ 0.73265 112 3S 0.47411 113 3PX 0.23619 114 3PY 0.10667 115 3PZ 0.25026 116 4XX 0.01194 117 4YY 0.00118 118 4ZZ 0.01378 119 4XY 0.01803 120 4XZ 0.00776 121 4YZ 0.01628 122 16 C 1S 1.99238 123 2S 0.70397 124 2PX 0.58747 125 2PY 0.75191 126 2PZ 0.65513 127 3S 0.50401 128 3PX 0.23760 129 3PY 0.17138 130 3PZ 0.27953 131 4XX -0.00694 132 4YY 0.00813 133 4ZZ -0.00341 134 4XY 0.01083 135 4XZ 0.01093 136 4YZ 0.01430 137 17 C 1S 1.99238 138 2S 0.70394 139 2PX 0.58741 140 2PY 0.75208 141 2PZ 0.65499 142 3S 0.50414 143 3PX 0.23746 144 3PY 0.17151 145 3PZ 0.27951 146 4XX -0.00692 147 4YY 0.00817 148 4ZZ -0.00343 149 4XY 0.01081 150 4XZ 0.01094 151 4YZ 0.01430 152 18 H 1S 0.53904 153 2S 0.31148 154 19 H 1S 0.53222 155 2S 0.29826 156 20 H 1S 0.53224 157 2S 0.29828 158 21 H 1S 0.53862 159 2S 0.30639 160 22 O 1S 1.99238 161 2S 0.89918 162 2PX 0.93246 163 2PY 0.94944 164 2PZ 1.01532 165 3S 1.02321 166 3PX 0.52036 167 3PY 0.56565 168 3PZ 0.58441 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 0.93243 178 2PY 0.94923 179 2PZ 1.01556 180 3S 1.02324 181 3PX 0.52037 182 3PY 0.56550 183 3PZ 0.58464 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 5.029803 0.363139 0.511215 -0.053712 -0.044468 0.006255 2 H 0.363139 0.610287 -0.041425 -0.007466 0.007153 -0.000136 3 C 0.511215 -0.041425 4.927038 0.368709 0.551148 -0.050683 4 H -0.053712 -0.007466 0.368709 0.622221 -0.050659 -0.007450 5 C -0.044468 0.007153 0.551148 -0.050659 4.926404 0.368698 6 H 0.006255 -0.000136 -0.050683 -0.007450 0.368698 0.622247 7 C -0.023850 0.000207 -0.044526 0.006253 0.511512 -0.053712 8 H 0.000205 -0.000004 0.007152 -0.000137 -0.041436 -0.007466 9 C -0.035361 0.005444 -0.030724 -0.000187 -0.021579 0.005457 10 C 0.375255 -0.049993 -0.021545 0.005455 -0.030723 -0.000188 11 H 0.001749 -0.000175 0.000944 0.000016 0.003917 -0.000192 12 H -0.038340 -0.000811 -0.006123 -0.000043 0.002118 0.000006 13 H 0.002054 -0.000125 0.002111 0.000006 -0.006111 -0.000043 14 H -0.033997 -0.000703 0.003922 -0.000192 0.000941 0.000016 15 C 0.000313 -0.000094 -0.000148 0.000000 -0.000148 0.000000 16 C -0.011962 0.001875 -0.033032 -0.000003 -0.034327 0.001184 17 C 0.159270 -0.014308 -0.034556 0.001182 -0.032961 -0.000001 18 H 0.000911 0.000011 -0.000070 0.000000 -0.000070 0.000000 19 H 0.001795 -0.000049 0.002525 0.000003 -0.006337 0.000550 20 H -0.031370 -0.001377 -0.006346 0.000554 0.002514 0.000003 21 H -0.000132 0.000001 0.000013 0.000000 0.000013 0.000000 22 O -0.000634 -0.000023 0.000994 0.000002 0.001067 -0.000032 23 O -0.021101 0.001403 0.001077 -0.000032 0.000991 0.000002 7 8 9 10 11 12 1 C -0.023850 0.000205 -0.035361 0.375255 0.001749 -0.038340 2 H 0.000207 -0.000004 0.005444 -0.049993 -0.000175 -0.000811 3 C -0.044526 0.007152 -0.030724 -0.021545 0.000944 -0.006123 4 H 0.006253 -0.000137 -0.000187 0.005455 0.000016 -0.000043 5 C 0.511512 -0.041436 -0.021579 -0.030723 0.003917 0.002118 6 H -0.053712 -0.007466 0.005457 -0.000188 -0.000192 0.000006 7 C 5.029609 0.363145 0.375329 -0.035384 -0.034003 0.002043 8 H 0.363145 0.610286 -0.050005 0.005445 -0.000703 -0.000125 9 C 0.375329 -0.050005 5.061505 0.339161 0.352009 -0.032915 10 C -0.035384 0.005445 0.339161 5.061565 -0.030475 0.372516 11 H -0.034003 -0.000703 0.352009 -0.030475 0.608718 0.004664 12 H 0.002043 -0.000125 -0.032915 0.372516 0.004664 0.604308 13 H -0.038354 -0.000809 0.372534 -0.032932 -0.040781 -0.013180 14 H 0.001757 -0.000175 -0.030491 0.352032 -0.014025 -0.040764 15 C 0.000315 -0.000093 -0.000425 -0.000420 -0.000781 -0.000022 16 C 0.159026 -0.014261 -0.009614 -0.018660 -0.012466 0.000377 17 C -0.011939 0.001865 -0.018613 -0.009693 0.001400 0.002676 18 H 0.000908 0.000011 0.000557 0.000550 -0.001634 0.000047 19 H -0.031271 -0.001364 0.001362 0.000293 0.000686 0.000006 20 H 0.001797 -0.000048 0.000291 0.001374 -0.000069 -0.000098 21 H -0.000132 0.000001 0.000098 0.000098 0.000316 -0.000002 22 O -0.021054 0.001399 -0.007174 0.001093 0.016366 -0.000035 23 O -0.000628 -0.000023 0.001083 -0.007148 -0.000046 0.000097 13 14 15 16 17 18 1 C 0.002054 -0.033997 0.000313 -0.011962 0.159270 0.000911 2 H -0.000125 -0.000703 -0.000094 0.001875 -0.014308 0.000011 3 C 0.002111 0.003922 -0.000148 -0.033032 -0.034556 -0.000070 4 H 0.000006 -0.000192 0.000000 -0.000003 0.001182 0.000000 5 C -0.006111 0.000941 -0.000148 -0.034327 -0.032961 -0.000070 6 H -0.000043 0.000016 0.000000 0.001184 -0.000001 0.000000 7 C -0.038354 0.001757 0.000315 0.159026 -0.011939 0.000908 8 H -0.000809 -0.000175 -0.000093 -0.014261 0.001865 0.000011 9 C 0.372534 -0.030491 -0.000425 -0.009614 -0.018613 0.000557 10 C -0.032932 0.352032 -0.000420 -0.018660 -0.009693 0.000550 11 H -0.040781 -0.014025 -0.000781 -0.012466 0.001400 -0.001634 12 H -0.013180 -0.040764 -0.000022 0.000377 0.002676 0.000047 13 H 0.604335 0.004662 -0.000022 0.002672 0.000377 0.000047 14 H 0.004662 0.608706 -0.000780 0.001400 -0.012423 -0.001629 15 C -0.000022 -0.000780 4.680562 -0.052124 -0.052132 0.357217 16 C 0.002672 0.001400 -0.052124 4.956397 0.452965 0.005202 17 C 0.000377 -0.012423 -0.052132 0.452965 4.956513 0.005195 18 H 0.000047 -0.001629 0.357217 0.005202 0.005195 0.641563 19 H -0.000098 -0.000069 0.005573 0.382440 -0.039916 -0.000368 20 H 0.000006 0.000685 0.005572 -0.039910 0.382447 -0.000368 21 H -0.000002 0.000316 0.364835 0.003052 0.003057 -0.062041 22 O 0.000097 -0.000048 0.246416 0.209222 -0.032258 -0.047749 23 O -0.000035 0.016328 0.246464 -0.032238 0.209135 -0.047765 19 20 21 22 23 1 C 0.001795 -0.031370 -0.000132 -0.000634 -0.021101 2 H -0.000049 -0.001377 0.000001 -0.000023 0.001403 3 C 0.002525 -0.006346 0.000013 0.000994 0.001077 4 H 0.000003 0.000554 0.000000 0.000002 -0.000032 5 C -0.006337 0.002514 0.000013 0.001067 0.000991 6 H 0.000550 0.000003 0.000000 -0.000032 0.000002 7 C -0.031271 0.001797 -0.000132 -0.021054 -0.000628 8 H -0.001364 -0.000048 0.000001 0.001399 -0.000023 9 C 0.001362 0.000291 0.000098 -0.007174 0.001083 10 C 0.000293 0.001374 0.000098 0.001093 -0.007148 11 H 0.000686 -0.000069 0.000316 0.016366 -0.000046 12 H 0.000006 -0.000098 -0.000002 -0.000035 0.000097 13 H -0.000098 0.000006 -0.000002 0.000097 -0.000035 14 H -0.000069 0.000685 0.000316 -0.000048 0.016328 15 C 0.005573 0.005572 0.364835 0.246416 0.246464 16 C 0.382440 -0.039910 0.003052 0.209222 -0.032238 17 C -0.039916 0.382447 0.003057 -0.032258 0.209135 18 H -0.000368 -0.000368 -0.062041 -0.047749 -0.047765 19 H 0.551187 -0.001044 0.000110 -0.037949 0.002415 20 H -0.001044 0.551344 0.000111 0.002415 -0.037964 21 H 0.000110 0.000111 0.610323 -0.037511 -0.037517 22 O -0.037949 0.002415 -0.037511 8.238393 -0.040236 23 O 0.002415 -0.037964 -0.037517 -0.040236 8.238592 Mulliken charges: 1 1 C -0.157036 2 H 0.127170 3 C -0.107672 4 H 0.115478 5 C -0.107657 6 H 0.115486 7 C -0.157050 8 H 0.127140 9 C -0.277742 10 C -0.277677 11 H 0.144563 12 H 0.143599 13 H 0.143590 14 H 0.144530 15 C 0.199921 16 C 0.082784 17 C 0.082716 18 H 0.149476 19 H 0.169518 20 H 0.169481 21 H 0.154994 22 O -0.492762 23 O -0.492852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029866 3 C 0.007807 5 C 0.007829 7 C -0.029910 9 C 0.010411 10 C 0.010453 15 C 0.504391 16 C 0.252302 17 C 0.252197 22 O -0.492762 23 O -0.492852 APT charges: 1 1 C -0.593041 2 H 0.460183 3 C -0.484399 4 H 0.584559 5 C -0.484163 6 H 0.584597 7 C -0.592920 8 H 0.460193 9 C -0.861236 10 C -0.861232 11 H 0.334896 12 H 0.546113 13 H 0.546173 14 H 0.335030 15 C -0.539740 16 C -0.365197 17 C -0.365314 18 H 0.319738 19 H 0.517971 20 H 0.518071 21 H 0.630692 22 O -0.345411 23 O -0.345565 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132858 3 C 0.100160 5 C 0.100434 7 C -0.132727 9 C 0.019833 10 C 0.019912 15 C 0.410691 16 C 0.152774 17 C 0.152758 22 O -0.345411 23 O -0.345565 Electronic spatial extent (au): = 1390.8379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3098 Y= -0.0003 Z= -0.2097 Tot= 0.3741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8587 YY= -66.1593 ZZ= -61.7273 XY= 0.0023 XZ= -2.6010 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2769 YY= -1.5775 ZZ= 2.8545 XY= 0.0023 XZ= -2.6010 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8724 YYY= 0.0135 ZZZ= -2.9538 XYY= 5.2678 XXY= -0.0150 XXZ= 1.4971 XZZ= -3.9434 YZZ= -0.0058 YYZ= -5.0913 XYZ= 0.0096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5739 YYYY= -454.7166 ZZZZ= -407.1523 XXXY= 0.0322 XXXZ= -19.5342 YYYX= -0.0031 YYYZ= -0.0041 ZZZX= 0.3775 ZZZY= 0.0243 XXYY= -253.5468 XXZZ= -216.4345 YYZZ= -137.9498 XXYZ= -0.0184 YYXZ= -3.5028 ZZXY= -0.0072 N-N= 6.604925898541D+02 E-N=-2.486039192111D+03 KE= 4.958095420478D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170455 29.026893 2 O -19.170401 29.026906 3 O -10.293248 15.889667 4 O -10.241237 15.882512 5 O -10.240710 15.893943 6 O -10.188206 15.890314 7 O -10.188166 15.886172 8 O -10.180513 15.882657 9 O -10.180316 15.889291 10 O -10.166797 15.876198 11 O -10.166284 15.886097 12 O -1.088069 2.283544 13 O -0.999378 2.767632 14 O -0.835087 1.394716 15 O -0.760564 1.677535 16 O -0.734134 1.497486 17 O -0.732316 1.513712 18 O -0.641315 1.900771 19 O -0.612373 1.610833 20 O -0.599430 1.542416 21 O -0.587120 1.401525 22 O -0.527544 1.247081 23 O -0.511458 1.103815 24 O -0.493559 1.049628 25 O -0.470956 1.359522 26 O -0.443152 1.027866 27 O -0.442918 1.608386 28 O -0.434982 1.690260 29 O -0.406475 1.392571 30 O -0.399575 1.219027 31 O -0.388395 1.811898 32 O -0.385876 1.223092 33 O -0.372171 1.422982 34 O -0.355797 1.385143 35 O -0.347153 2.473730 36 O -0.324463 1.482072 37 O -0.317519 1.405752 38 O -0.313662 1.774292 39 O -0.279434 1.502691 40 O -0.202601 1.352125 41 O -0.183883 1.752017 42 V 0.000738 1.510783 43 V 0.017742 1.637695 44 V 0.080534 0.954836 45 V 0.107050 1.041444 46 V 0.113914 1.991120 47 V 0.120974 0.961725 48 V 0.125967 1.514170 49 V 0.132782 1.334354 50 V 0.144520 1.274008 51 V 0.146382 1.254152 52 V 0.164480 1.924909 53 V 0.168398 1.646731 54 V 0.175849 1.299284 55 V 0.191582 1.262841 56 V 0.192286 1.997671 57 V 0.203076 1.233035 58 V 0.228805 1.228561 59 V 0.235360 1.167255 60 V 0.242938 1.427282 61 V 0.252967 1.464778 62 V 0.309587 1.689239 63 V 0.313849 1.507938 64 V 0.327896 1.919543 65 V 0.358493 2.544857 66 V 0.437455 1.981427 67 V 0.471548 1.808845 68 V 0.475888 1.813553 69 V 0.493255 1.677230 70 V 0.513306 2.067501 71 V 0.522673 1.954992 72 V 0.542368 2.475961 73 V 0.544412 1.920240 74 V 0.552835 1.951958 75 V 0.561830 2.277171 76 V 0.574670 2.142530 77 V 0.605510 2.269557 78 V 0.618988 1.980444 79 V 0.636747 1.989846 80 V 0.646204 2.490528 81 V 0.677811 2.473446 82 V 0.688251 2.500827 83 V 0.708616 2.479223 84 V 0.722653 2.481067 85 V 0.745059 2.569225 86 V 0.771364 2.526925 87 V 0.778578 2.228537 88 V 0.801058 2.668606 89 V 0.807647 2.458775 90 V 0.816166 2.574856 91 V 0.834031 2.514550 92 V 0.850860 2.702292 93 V 0.851686 2.262569 94 V 0.856984 2.778603 95 V 0.881756 2.806295 96 V 0.882725 2.627039 97 V 0.888649 2.727538 98 V 0.893889 2.460922 99 V 0.896017 2.577742 100 V 0.914032 2.683199 101 V 0.924716 2.584148 102 V 0.941913 2.582489 103 V 0.952611 2.695440 104 V 1.007920 2.239623 105 V 1.014770 2.431978 106 V 1.026726 2.835684 107 V 1.038034 2.336826 108 V 1.097713 3.175587 109 V 1.098689 2.942360 110 V 1.129610 2.461150 111 V 1.187370 2.703751 112 V 1.188692 3.034768 113 V 1.223293 2.411600 114 V 1.236770 2.496676 115 V 1.281793 2.619751 116 V 1.292318 2.575743 117 V 1.378395 2.658467 118 V 1.379700 2.833355 119 V 1.428253 2.612278 120 V 1.444551 2.590249 121 V 1.450964 2.633013 122 V 1.482571 2.611954 123 V 1.502801 2.854309 124 V 1.518736 2.814982 125 V 1.531055 2.760407 126 V 1.622165 2.793508 127 V 1.647139 2.765038 128 V 1.665507 2.877741 129 V 1.713934 2.911237 130 V 1.736648 2.905684 131 V 1.771944 2.929379 132 V 1.775589 3.074859 133 V 1.795630 3.099274 134 V 1.855935 3.224051 135 V 1.862739 3.107601 136 V 1.899370 3.317267 137 V 1.915619 3.229730 138 V 1.931447 3.860349 139 V 1.969226 3.391507 140 V 1.987808 3.402610 141 V 1.993953 3.617178 142 V 2.005463 3.415643 143 V 2.027540 3.666103 144 V 2.032397 3.533162 145 V 2.057444 3.452161 146 V 2.104167 3.470929 147 V 2.128686 3.541071 148 V 2.158773 3.709527 149 V 2.163785 3.695693 150 V 2.218083 3.479289 151 V 2.240151 3.498111 152 V 2.258279 3.596334 153 V 2.270224 3.523014 154 V 2.304338 3.965440 155 V 2.314294 3.629679 156 V 2.320779 3.612450 157 V 2.385401 3.744529 158 V 2.409784 3.825893 159 V 2.411485 3.714475 160 V 2.445139 3.898485 161 V 2.457707 3.856454 162 V 2.484094 3.900938 163 V 2.525410 3.951382 164 V 2.547667 4.030250 165 V 2.595625 4.300114 166 V 2.629199 4.422950 167 V 2.673293 4.227688 168 V 2.691286 4.250937 169 V 2.698586 4.367788 170 V 2.704153 4.335392 171 V 2.737000 4.261355 172 V 2.756525 4.301609 173 V 2.834012 4.415748 174 V 2.849182 4.641450 175 V 2.859964 4.635443 176 V 2.945381 4.770602 177 V 3.118521 4.888152 178 V 3.142342 4.867316 179 V 4.014539 10.856219 180 V 4.145341 10.684558 181 V 4.149617 10.153489 182 V 4.251720 10.325483 183 V 4.276337 10.302955 184 V 4.373857 10.564994 185 V 4.412376 10.414651 186 V 4.468033 10.422386 187 V 4.512092 10.458736 188 V 4.677881 10.784106 189 V 4.941061 11.865292 Total kinetic energy from orbitals= 4.958095420478D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.530 0.024 175.141 -1.190 0.015 128.423 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 0.019820954 0.001073447 -0.007030019 2 1 -0.004471737 -0.000250120 0.000207815 3 6 -0.018788346 0.018691079 0.000403461 4 1 0.000350222 -0.000824094 -0.002246781 5 6 -0.018748080 -0.018727457 0.000410978 6 1 0.000353259 0.000819503 -0.002239761 7 6 0.019833638 -0.001076123 -0.007011142 8 1 -0.004473992 0.000267661 0.000208516 9 6 0.000902353 0.008991728 0.012532204 10 6 0.000878395 -0.008964470 0.012554860 11 1 -0.008490045 -0.000247520 -0.003088226 12 1 0.004655886 0.001709984 -0.004549115 13 1 0.004648857 -0.001711819 -0.004541275 14 1 -0.008479593 0.000228799 -0.003100503 15 6 -0.021057823 -0.000030629 -0.021548859 16 6 0.001332033 0.021266637 0.022363938 17 6 0.001348707 -0.021245539 0.022377622 18 1 0.007468649 0.000010111 -0.001842331 19 1 0.003589535 -0.005359716 -0.009563861 20 1 0.003576901 0.005362457 -0.009552467 21 1 0.000671492 0.000007192 0.008317413 22 8 0.007545360 -0.017445229 -0.001520836 23 8 0.007533373 0.017454118 -0.001541631 ------------------------------------------------------------------- Cartesian Forces: Max 0.022377622 RMS 0.010081609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015349111 RMS 0.003645815 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 0.00053 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 0.02511 Eigenvalues --- 0.02913 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04730 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09478 0.11215 Eigenvalues --- 0.11795 0.12189 0.12732 0.15492 0.16232 Eigenvalues --- 0.16925 0.18885 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32083 0.33255 0.33974 0.35162 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40721 0.40997 0.43349 Eigenvectors required to have negative eigenvalues: R4 R11 D89 D91 D98 1 0.55240 0.55179 0.18641 -0.18639 0.13884 D95 R23 D85 D87 D3 1 -0.13875 -0.13837 -0.11765 0.11760 -0.11479 RFO step: Lambda0=4.441299361D-03 Lambda=-1.42207399D-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)= 0.03189521 RMS(Int)= 0.00050405 Iteration 2 RMS(Cart)= 0.00052604 RMS(Int)= 0.00021431 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R2 2.62801 0.01534 0.00000 -0.00357 -0.00382 2.62419 R3 2.84870 0.00305 0.00000 0.00832 0.00845 2.85715 R4 4.05090 0.00077 0.00000 0.17527 0.17544 4.22634 R5 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R6 2.65763 -0.01367 0.00000 -0.00170 -0.00222 2.65541 R7 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R8 2.62785 0.01535 0.00000 -0.00352 -0.00377 2.62408 R9 2.05897 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R10 2.84857 0.00305 0.00000 0.00835 0.00848 2.85705 R11 4.05406 0.00078 0.00000 0.17493 0.17509 4.22916 R12 2.91203 0.00339 0.00000 0.02076 0.02068 2.93271 R13 2.09496 -0.00749 0.00000 -0.01619 -0.01604 2.07893 R14 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R15 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R16 2.09492 -0.00748 0.00000 -0.01617 -0.01601 2.07891 R17 4.29151 0.00202 0.00000 0.05763 0.05769 4.34920 R18 4.29039 0.00203 0.00000 0.05774 0.05780 4.34819 R19 2.07411 -0.00234 0.00000 -0.00115 -0.00142 2.07269 R20 2.07526 -0.00199 0.00000 0.00038 0.00038 2.07565 R21 2.74463 -0.01321 0.00000 -0.03747 -0.03752 2.70711 R22 2.74453 -0.01321 0.00000 -0.03746 -0.03751 2.70702 R23 2.64719 0.00408 0.00000 -0.01752 -0.01697 2.63021 R24 2.02843 0.00230 0.00000 0.00380 0.00380 2.03223 R25 2.66890 -0.00857 0.00000 -0.02608 -0.02628 2.64262 R26 2.02854 0.00228 0.00000 0.00376 0.00376 2.03230 R27 2.66914 -0.00857 0.00000 -0.02614 -0.02634 2.64281 A1 2.10632 -0.00134 0.00000 -0.01236 -0.01277 2.09355 A2 2.00364 0.00024 0.00000 0.01006 0.01001 2.01365 A3 1.71077 0.00004 0.00000 0.00500 0.00550 1.71627 A4 2.09742 -0.00051 0.00000 0.00067 0.00117 2.09860 A5 1.66940 0.00668 0.00000 0.03121 0.03098 1.70038 A6 1.69759 -0.00309 0.00000 -0.03403 -0.03409 1.66350 A7 2.11458 -0.00008 0.00000 -0.00848 -0.00857 2.10601 A8 2.05841 -0.00023 0.00000 0.00589 0.00565 2.06406 A9 2.09701 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A10 2.09695 -0.00005 0.00000 -0.00220 -0.00235 2.09459 A11 2.05853 -0.00021 0.00000 0.00590 0.00567 2.06420 A12 2.11455 -0.00009 0.00000 -0.00850 -0.00859 2.10596 A13 2.10642 -0.00134 0.00000 -0.01238 -0.01280 2.09362 A14 2.09773 -0.00051 0.00000 0.00064 0.00114 2.09887 A15 1.66889 0.00667 0.00000 0.03124 0.03101 1.69990 A16 2.00377 0.00024 0.00000 0.01004 0.00999 2.01375 A17 1.71080 0.00004 0.00000 0.00510 0.00560 1.71640 A18 1.69677 -0.00308 0.00000 -0.03394 -0.03401 1.66276 A19 1.96884 -0.00116 0.00000 -0.00094 -0.00131 1.96753 A20 1.91820 -0.00015 0.00000 0.00337 0.00376 1.92196 A21 1.88378 0.00038 0.00000 -0.00507 -0.00511 1.87867 A22 1.93017 0.00093 0.00000 0.00726 0.00708 1.93725 A23 1.91226 0.00039 0.00000 -0.00331 -0.00303 1.90923 A24 1.84595 -0.00035 0.00000 -0.00171 -0.00184 1.84411 A25 1.96884 -0.00115 0.00000 -0.00092 -0.00128 1.96756 A26 1.88364 0.00038 0.00000 -0.00508 -0.00512 1.87852 A27 1.91837 -0.00015 0.00000 0.00335 0.00374 1.92210 A28 1.91225 0.00039 0.00000 -0.00330 -0.00302 1.90923 A29 1.93015 0.00093 0.00000 0.00723 0.00705 1.93720 A30 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84413 A31 2.14630 -0.00067 0.00000 0.00474 0.00488 2.15118 A32 2.14647 -0.00067 0.00000 0.00474 0.00488 2.15135 A33 2.02292 -0.00537 0.00000 -0.05678 -0.05658 1.96633 A34 1.89783 -0.00030 0.00000 0.00784 0.00760 1.90543 A35 1.89780 -0.00030 0.00000 0.00786 0.00762 1.90542 A36 1.88854 0.00114 0.00000 0.01767 0.01731 1.90585 A37 1.88859 0.00115 0.00000 0.01767 0.01731 1.90590 A38 1.86179 0.00452 0.00000 0.01073 0.01080 1.87258 A39 1.88064 -0.00063 0.00000 -0.00866 -0.00861 1.87203 A40 1.53254 0.00303 0.00000 0.00499 0.00432 1.53686 A41 1.79119 0.00538 0.00000 0.01998 0.01982 1.81101 A42 2.30135 -0.00510 0.00000 -0.03761 -0.03740 2.26395 A43 1.90607 -0.00242 0.00000 -0.00156 -0.00171 1.90436 A44 1.94108 0.00391 0.00000 0.03387 0.03377 1.97485 A45 1.88113 -0.00062 0.00000 -0.00870 -0.00865 1.87249 A46 1.53364 0.00302 0.00000 0.00481 0.00414 1.53778 A47 1.79126 0.00538 0.00000 0.01993 0.01977 1.81103 A48 2.30088 -0.00510 0.00000 -0.03753 -0.03732 2.26356 A49 1.90591 -0.00243 0.00000 -0.00155 -0.00170 1.90421 A50 1.94074 0.00391 0.00000 0.03392 0.03383 1.97457 A51 1.07274 -0.00008 0.00000 -0.00574 -0.00592 1.06682 A52 1.81230 -0.00011 0.00000 -0.00104 -0.00106 1.81124 A53 1.81282 -0.00011 0.00000 -0.00109 -0.00111 1.81171 A54 1.87450 0.00011 0.00000 -0.00453 -0.00452 1.86998 A55 1.87451 0.00012 0.00000 -0.00451 -0.00451 1.87000 D1 0.01347 -0.00297 0.00000 -0.04308 -0.04296 -0.02948 D2 -2.95452 -0.00061 0.00000 -0.01152 -0.01123 -2.96575 D3 -2.69858 0.00133 0.00000 -0.04113 -0.04112 -2.73970 D4 0.61661 0.00369 0.00000 -0.00957 -0.00939 0.60722 D5 1.80785 0.00098 0.00000 -0.02038 -0.02024 1.78761 D6 -1.16015 0.00334 0.00000 0.01118 0.01148 -1.14866 D7 2.95953 0.00120 0.00000 0.01830 0.01815 2.97768 D8 -1.20859 0.00123 0.00000 0.01008 0.01008 -1.19851 D9 0.79665 0.00094 0.00000 0.00703 0.00706 0.80370 D10 -0.58763 -0.00322 0.00000 0.01133 0.01115 -0.57648 D11 1.52745 -0.00319 0.00000 0.00311 0.00307 1.53052 D12 -2.75051 -0.00348 0.00000 0.00006 0.00005 -2.75046 D13 1.17323 0.00264 0.00000 0.02739 0.02696 1.20019 D14 -2.99489 0.00267 0.00000 0.01917 0.01889 -2.97600 D15 -0.98965 0.00238 0.00000 0.01612 0.01587 -0.97379 D16 -3.13462 -0.00233 0.00000 -0.02197 -0.02166 3.12691 D17 0.81773 0.00211 0.00000 0.01882 0.01894 0.83667 D18 -1.12397 -0.00284 0.00000 -0.01801 -0.01801 -1.14197 D19 1.01707 -0.00248 0.00000 -0.01739 -0.01714 0.99992 D20 -1.31377 0.00196 0.00000 0.02340 0.02346 -1.29031 D21 3.02772 -0.00299 0.00000 -0.01343 -0.01349 3.01423 D22 -1.10266 -0.00276 0.00000 -0.01804 -0.01764 -1.12030 D23 2.84969 0.00168 0.00000 0.02275 0.02296 2.87265 D24 0.90799 -0.00326 0.00000 -0.01408 -0.01399 0.89400 D25 2.96969 -0.00233 0.00000 -0.03182 -0.03209 2.93759 D26 -0.00029 0.00000 0.00000 0.00003 0.00003 -0.00026 D27 -0.00013 0.00000 0.00000 0.00007 0.00007 -0.00006 D28 -2.97010 0.00233 0.00000 0.03192 0.03219 -2.93791 D29 2.95378 0.00062 0.00000 0.01173 0.01143 2.96522 D30 -0.61586 -0.00368 0.00000 0.00952 0.00934 -0.60652 D31 1.15967 -0.00333 0.00000 -0.01111 -0.01142 1.14826 D32 -0.01437 0.00297 0.00000 0.04324 0.04311 0.02874 D33 2.69916 -0.00133 0.00000 0.04104 0.04102 2.74018 D34 -1.80848 -0.00098 0.00000 0.02040 0.02026 -1.78822 D35 0.58644 0.00322 0.00000 -0.01128 -0.01110 0.57534 D36 2.74922 0.00348 0.00000 0.00001 0.00003 2.74924 D37 -1.52875 0.00319 0.00000 -0.00304 -0.00300 -1.53175 D38 -2.95932 -0.00121 0.00000 -0.01848 -0.01833 -2.97765 D39 -0.79654 -0.00094 0.00000 -0.00718 -0.00720 -0.80375 D40 1.20868 -0.00123 0.00000 -0.01023 -0.01023 1.19845 D41 -1.17337 -0.00265 0.00000 -0.02743 -0.02700 -1.20037 D42 0.98941 -0.00238 0.00000 -0.01613 -0.01587 0.97353 D43 2.99463 -0.00267 0.00000 -0.01918 -0.01890 2.97573 D44 -1.01664 0.00249 0.00000 0.01741 0.01716 -0.99948 D45 1.31413 -0.00195 0.00000 -0.02335 -0.02342 1.29071 D46 -3.02726 0.00299 0.00000 0.01343 0.01349 -3.01377 D47 3.13504 0.00234 0.00000 0.02200 0.02168 -3.12646 D48 -0.81737 -0.00210 0.00000 -0.01877 -0.01889 -0.83626 D49 1.12443 0.00283 0.00000 0.01802 0.01802 1.14245 D50 1.10313 0.00276 0.00000 0.01804 0.01765 1.12078 D51 -2.84928 -0.00168 0.00000 -0.02272 -0.02293 -2.87221 D52 -0.90748 0.00326 0.00000 0.01407 0.01398 -0.89350 D53 0.00068 0.00000 0.00000 -0.00003 -0.00003 0.00064 D54 -2.09805 0.00000 0.00000 0.00930 0.00935 -2.08870 D55 2.15704 -0.00034 0.00000 0.00913 0.00928 2.16633 D56 -2.15549 0.00034 0.00000 -0.00922 -0.00937 -2.16486 D57 2.02897 0.00035 0.00000 0.00012 0.00002 2.02898 D58 0.00088 0.00000 0.00000 -0.00005 -0.00005 0.00082 D59 2.09960 0.00000 0.00000 -0.00938 -0.00943 2.09016 D60 0.00087 0.00000 0.00000 -0.00005 -0.00005 0.00082 D61 -2.02722 -0.00035 0.00000 -0.00022 -0.00012 -2.02734 D62 -1.72247 0.00041 0.00000 -0.02536 -0.02538 -1.74785 D63 0.46265 -0.00052 0.00000 -0.01902 -0.01928 0.44337 D64 2.53155 0.00023 0.00000 -0.02015 -0.02024 2.51131 D65 1.72095 -0.00040 0.00000 0.02549 0.02551 1.74646 D66 -0.46428 0.00052 0.00000 0.01914 0.01940 -0.44488 D67 -2.53316 -0.00023 0.00000 0.02027 0.02036 -2.51280 D68 -0.50813 0.00079 0.00000 0.02373 0.02386 -0.48426 D69 1.21023 0.00071 0.00000 0.02205 0.02214 1.23237 D70 0.50886 -0.00079 0.00000 -0.02377 -0.02391 0.48496 D71 -1.20862 -0.00071 0.00000 -0.02216 -0.02226 -1.23089 D72 2.58705 0.00006 0.00000 0.00319 0.00329 2.59034 D73 -2.58759 -0.00006 0.00000 -0.00310 -0.00320 -2.59079 D74 0.45588 0.00258 0.00000 0.01381 0.01396 0.46984 D75 1.56443 0.00246 0.00000 0.00751 0.00746 1.57189 D76 -1.56491 -0.00246 0.00000 -0.00741 -0.00736 -1.57228 D77 -0.45637 -0.00257 0.00000 -0.01371 -0.01386 -0.47022 D78 -1.98649 -0.00038 0.00000 0.00155 0.00165 -1.98485 D79 2.08590 0.00575 0.00000 0.05535 0.05566 2.14156 D80 0.05741 0.00153 0.00000 0.02051 0.02055 0.07796 D81 1.98623 0.00038 0.00000 -0.00152 -0.00161 1.98463 D82 -2.08614 -0.00575 0.00000 -0.05530 -0.05562 -2.14176 D83 -0.05769 -0.00153 0.00000 -0.02046 -0.02050 -0.07819 D84 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D85 1.80748 0.00097 0.00000 -0.02218 -0.02187 1.78561 D86 -1.93378 -0.00478 0.00000 -0.01807 -0.01782 -1.95161 D87 -1.80609 -0.00098 0.00000 0.02189 0.02158 -1.78451 D88 0.00161 -0.00001 0.00000 -0.00031 -0.00030 0.00131 D89 2.54354 -0.00576 0.00000 0.00380 0.00374 2.54728 D90 1.93309 0.00478 0.00000 0.01818 0.01793 1.95103 D91 -2.54239 0.00575 0.00000 -0.00402 -0.00395 -2.54635 D92 -0.00047 0.00000 0.00000 0.00009 0.00009 -0.00038 D93 1.95609 0.00008 0.00000 -0.01353 -0.01350 1.94259 D94 -0.03601 -0.00082 0.00000 -0.01273 -0.01264 -0.04865 D95 -2.71136 0.00650 0.00000 0.00810 0.00836 -2.70300 D96 -1.95588 -0.00009 0.00000 0.01345 0.01342 -1.94246 D97 0.03675 0.00082 0.00000 0.01259 0.01250 0.04925 D98 2.71042 -0.00650 0.00000 -0.00800 -0.00825 2.70217 Item Value Threshold Converged? Maximum Force 0.015349 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121765 0.001800 NO RMS Displacement 0.031898 0.001200 NO Predicted change in Energy=-4.914278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134217 -1.360225 0.108730 2 1 0 -0.997720 -2.436074 0.008108 3 6 0 -2.072138 -0.703837 -0.677298 4 1 0 -2.656086 -1.248602 -1.415087 5 6 0 -2.072908 0.701345 -0.678440 6 1 0 -2.657428 1.244237 -1.417171 7 6 0 -1.136020 1.360170 0.106676 8 1 0 -1.000376 2.435916 0.003953 9 6 0 -0.710262 0.777267 1.435116 10 6 0 -0.709717 -0.774655 1.436460 11 1 0 0.275368 1.172040 1.723136 12 1 0 -1.412897 -1.140252 2.202757 13 1 0 -1.413073 1.143700 2.201356 14 1 0 0.275961 -1.168179 1.725977 15 6 0 2.383964 0.000707 0.350565 16 6 0 0.689496 0.695177 -1.004091 17 6 0 0.689548 -0.696671 -1.002769 18 1 0 2.236288 0.001553 1.437397 19 1 0 0.418770 1.381577 -1.786441 20 1 0 0.419798 -1.384273 -1.784447 21 1 0 3.445295 0.000739 0.067677 22 8 0 1.746559 1.153829 -0.211745 23 8 0 1.747078 -1.153567 -0.209851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089132 0.000000 3 C 1.388661 2.150535 0.000000 4 H 2.156517 2.487117 1.087243 0.000000 5 C 2.398092 3.386853 1.405183 2.164495 0.000000 6 H 3.381089 4.281441 2.164479 2.492840 1.087253 7 C 2.720397 3.800041 2.398137 3.381132 1.388602 8 H 3.799945 4.871993 3.386861 4.281440 2.150517 9 C 2.551060 3.527683 2.917305 4.001754 2.515887 10 C 1.511939 2.209853 2.515786 3.484867 2.917133 11 H 3.317469 4.192918 3.846008 4.929642 3.391684 12 H 2.123911 2.582249 2.986598 3.827016 3.482583 13 H 3.275131 4.218725 3.483448 4.510749 2.987355 14 H 2.154291 2.486141 3.391889 4.297633 3.846235 15 C 3.779976 4.182220 4.627065 5.484561 4.627467 16 C 2.964621 3.698105 3.112982 3.891030 2.781539 17 C 2.236482 2.625693 2.780808 3.415831 3.113005 18 H 3.870413 4.294613 4.850984 5.799559 4.851355 19 H 3.677080 4.449866 3.432750 4.063310 2.810487 20 H 2.449421 2.515730 2.810431 3.100951 3.433167 21 H 4.777640 5.067740 5.611906 6.402054 5.612317 22 O 3.836931 4.524026 4.272015 5.157809 3.874387 23 O 2.906211 3.037474 3.873909 4.566123 4.272301 6 7 8 9 10 6 H 0.000000 7 C 2.156439 0.000000 8 H 2.487069 1.089119 0.000000 9 C 3.484976 1.511886 2.209867 0.000000 10 C 4.001589 2.550988 3.527652 1.551923 0.000000 11 H 4.297444 2.154147 2.486060 1.100121 2.200499 12 H 4.509825 3.274496 4.218280 2.181707 1.102422 13 H 3.827828 2.123983 2.582386 1.102424 2.181711 14 H 4.929898 3.317888 4.193317 2.200454 1.100110 15 C 5.485151 3.781258 4.183795 3.369500 3.369156 16 C 3.416723 2.237974 2.627165 2.813502 3.174034 17 C 3.891156 2.965495 3.698978 3.174153 2.813158 18 H 5.800110 3.871579 4.296148 3.046949 3.046546 19 H 3.101325 2.449841 2.516171 3.466747 4.038552 20 H 4.063653 3.678163 4.450743 4.039168 3.467229 21 H 6.402678 4.778915 5.069334 4.443146 4.442851 22 O 4.566873 2.907444 3.039067 2.981597 3.531136 23 O 5.158173 3.838139 4.525329 3.531651 2.981569 11 12 13 14 15 11 H 0.000000 12 H 2.902924 0.000000 13 H 1.755086 2.283953 0.000000 14 H 2.340221 1.755090 2.902345 0.000000 15 C 2.775275 4.375906 4.375997 2.775199 0.000000 16 C 2.799404 4.251203 3.859645 3.331123 2.277851 17 C 3.330793 3.859071 4.251399 2.799898 2.277915 18 H 2.301499 3.899493 3.899483 2.300964 1.096819 19 H 3.518749 5.062442 4.394855 4.342664 3.214900 20 H 4.342664 4.395010 5.063269 3.520009 3.214715 21 H 3.763102 5.427933 5.427954 3.763112 1.098385 22 O 2.430741 4.590728 3.975730 3.362908 1.432539 23 O 3.363156 3.975713 4.591068 2.431426 1.432494 16 17 18 19 20 16 C 0.000000 17 C 1.391849 0.000000 18 H 2.972296 2.972260 0.000000 19 H 1.075411 2.237538 3.949806 0.000000 20 H 2.237366 1.075445 3.949737 2.765850 0.000000 21 H 3.037328 3.037495 1.826974 3.808454 3.808182 22 O 1.398412 2.273179 2.070566 2.072332 3.267361 23 O 2.273136 1.398514 2.070520 3.267566 2.072257 21 22 23 21 H 0.000000 22 O 2.072052 0.000000 23 O 2.072049 2.307396 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 1.141195 1.360185 0.091686 2 1 0 1.003309 2.436033 -0.007036 3 6 0 2.067679 0.703704 -0.707715 4 1 0 2.640971 1.248394 -1.453868 5 6 0 2.068373 -0.701478 -0.708772 6 1 0 2.642178 -1.244445 -1.455802 7 6 0 1.142853 -1.360210 0.089791 8 1 0 1.005700 -2.435957 -0.010896 9 6 0 0.736283 -0.777199 1.424181 10 6 0 0.735822 0.774723 1.425427 11 1 0 -0.245116 -1.171910 1.726383 12 1 0 1.449973 1.140341 2.181499 13 1 0 1.450033 -1.143611 2.180252 14 1 0 -0.245570 1.168309 1.729073 15 6 0 -2.373199 -0.000580 0.384221 16 6 0 -0.698431 -0.695214 -0.994633 17 6 0 -0.698406 0.696635 -0.993406 18 1 0 -2.209897 -0.001358 1.468815 19 1 0 -0.439022 -1.381678 -1.780752 20 1 0 -0.439905 1.384172 -1.778932 21 1 0 -3.438492 -0.000584 0.116636 22 8 0 -1.744001 -1.153766 -0.187125 23 8 0 -1.744395 1.153629 -0.185382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063094 1.0592298 0.9899880 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 656.3014666558 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\b3lyp noeigen TS\Exo_Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000034 -0.006232 0.000021 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) = -500.486814228 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 0.008650347 0.000576600 -0.003670050 2 1 -0.002390479 -0.000224183 0.000484693 3 6 -0.008268608 0.006055195 0.001185537 4 1 0.000581130 -0.000241086 -0.001147881 5 6 -0.008253949 -0.006066661 0.001187701 6 1 0.000581356 0.000239639 -0.001144559 7 6 0.008663651 -0.000582364 -0.003669280 8 1 -0.002395018 0.000230333 0.000486435 9 6 -0.000204030 0.002881292 0.004854884 10 6 -0.000212336 -0.002868730 0.004865506 11 1 -0.003328096 0.000534621 -0.001798975 12 1 0.001511141 0.000581791 -0.001408754 13 1 0.001508103 -0.000581566 -0.001407275 14 1 -0.003324516 -0.000547128 -0.001807070 15 6 -0.007259498 -0.000012226 -0.007835854 16 6 -0.000831928 0.009572479 0.009125275 17 6 -0.000806925 -0.009561232 0.009124246 18 1 0.003965400 0.000008350 0.000140294 19 1 0.001637582 -0.002790265 -0.004255165 20 1 0.001623120 0.002789870 -0.004249954 21 1 0.000423451 0.000002887 0.003742592 22 8 0.004067258 -0.005747818 -0.001398683 23 8 0.004062845 0.005750202 -0.001403665 ------------------------------------------------------------------- Cartesian Forces: Max 0.009572479 RMS 0.004105625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005764965 RMS 0.001409560 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 0.00053 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04171 0.04290 0.04729 0.05028 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08240 0.08398 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15490 0.16236 Eigenvalues --- 0.16921 0.18898 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30385 Eigenvalues --- 0.31001 0.32082 0.33288 0.33985 0.35162 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40717 0.40997 0.43293 Eigenvectors required to have negative eigenvalues: R4 R11 D89 D91 D98 1 0.55610 0.55553 0.18263 -0.18260 0.14311 D95 R23 D85 D87 D3 1 -0.14305 -0.13454 -0.11436 0.11434 -0.11016 RFO step: Lambda0=7.692208124D-04 Lambda=-3.69072178D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752801 RMS(Int)= 0.00035369 Iteration 2 RMS(Cart)= 0.00034756 RMS(Int)= 0.00016672 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05794 R2 2.62419 0.00576 0.00000 -0.00478 -0.00491 2.61928 R3 2.85715 0.00125 0.00000 0.00506 0.00510 2.86225 R4 4.22634 0.00083 0.00000 0.12907 0.12921 4.35555 R5 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R6 2.65541 -0.00455 0.00000 0.00381 0.00354 2.65895 R7 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R8 2.62408 0.00576 0.00000 -0.00469 -0.00482 2.61926 R9 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05794 R10 2.85705 0.00125 0.00000 0.00512 0.00517 2.86222 R11 4.22916 0.00083 0.00000 0.12769 0.12783 4.35699 R12 2.93271 0.00133 0.00000 0.01204 0.01197 2.94468 R13 2.07893 -0.00230 0.00000 -0.00847 -0.00847 2.07046 R14 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R15 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R16 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R17 4.34920 0.00153 0.00000 0.07378 0.07377 4.42298 R18 4.34819 0.00154 0.00000 0.07428 0.07428 4.42247 R19 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R20 2.07565 -0.00055 0.00000 0.00032 0.00032 2.07596 R21 2.70711 -0.00402 0.00000 -0.01499 -0.01510 2.69201 R22 2.70702 -0.00402 0.00000 -0.01494 -0.01506 2.69197 R23 2.63021 0.00241 0.00000 -0.00817 -0.00774 2.62247 R24 2.03223 0.00090 0.00000 0.00293 0.00293 2.03516 R25 2.64262 -0.00220 0.00000 -0.01139 -0.01139 2.63123 R26 2.03230 0.00090 0.00000 0.00288 0.00288 2.03517 R27 2.64281 -0.00220 0.00000 -0.01153 -0.01153 2.63128 A1 2.09355 -0.00069 0.00000 -0.01166 -0.01208 2.08147 A2 2.01365 0.00020 0.00000 0.00484 0.00494 2.01859 A3 1.71627 0.00019 0.00000 0.01634 0.01657 1.73284 A4 2.09860 -0.00030 0.00000 0.00103 0.00127 2.09987 A5 1.70038 0.00291 0.00000 0.02243 0.02230 1.72268 A6 1.66350 -0.00130 0.00000 -0.02551 -0.02547 1.63803 A7 2.10601 -0.00008 0.00000 -0.00661 -0.00683 2.09918 A8 2.06406 -0.00015 0.00000 0.00350 0.00338 2.06744 A9 2.09463 0.00001 0.00000 -0.00355 -0.00383 2.09080 A10 2.09459 0.00001 0.00000 -0.00352 -0.00380 2.09080 A11 2.06420 -0.00014 0.00000 0.00344 0.00331 2.06751 A12 2.10596 -0.00008 0.00000 -0.00658 -0.00681 2.09915 A13 2.09362 -0.00069 0.00000 -0.01173 -0.01216 2.08146 A14 2.09887 -0.00030 0.00000 0.00091 0.00115 2.10002 A15 1.69990 0.00291 0.00000 0.02268 0.02255 1.72246 A16 2.01375 0.00020 0.00000 0.00478 0.00488 2.01864 A17 1.71640 0.00019 0.00000 0.01646 0.01668 1.73308 A18 1.66276 -0.00130 0.00000 -0.02524 -0.02520 1.63756 A19 1.96753 -0.00039 0.00000 -0.00012 -0.00030 1.96723 A20 1.92196 -0.00001 0.00000 -0.00743 -0.00718 1.91478 A21 1.87867 0.00009 0.00000 -0.00032 -0.00036 1.87831 A22 1.93725 0.00030 0.00000 0.01025 0.01011 1.94735 A23 1.90923 0.00015 0.00000 -0.00231 -0.00214 1.90709 A24 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A25 1.96756 -0.00039 0.00000 -0.00011 -0.00030 1.96727 A26 1.87852 0.00009 0.00000 -0.00029 -0.00033 1.87819 A27 1.92210 -0.00001 0.00000 -0.00747 -0.00722 1.91488 A28 1.90923 0.00015 0.00000 -0.00232 -0.00215 1.90708 A29 1.93720 0.00030 0.00000 0.01026 0.01012 1.94731 A30 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A31 2.15118 0.00000 0.00000 0.00523 0.00506 2.15624 A32 2.15135 0.00000 0.00000 0.00513 0.00495 2.15629 A33 1.96633 -0.00221 0.00000 -0.04336 -0.04333 1.92300 A34 1.90543 -0.00010 0.00000 0.01092 0.01097 1.91640 A35 1.90542 -0.00010 0.00000 0.01093 0.01097 1.91640 A36 1.90585 0.00048 0.00000 0.01020 0.01012 1.91597 A37 1.90590 0.00048 0.00000 0.01017 0.01009 1.91599 A38 1.87258 0.00166 0.00000 0.00328 0.00294 1.87552 A39 1.87203 -0.00033 0.00000 -0.00640 -0.00638 1.86565 A40 1.53686 0.00144 0.00000 0.00853 0.00804 1.54490 A41 1.81101 0.00234 0.00000 0.03145 0.03138 1.84239 A42 2.26395 -0.00235 0.00000 -0.03663 -0.03645 2.22750 A43 1.90436 -0.00096 0.00000 -0.00069 -0.00094 1.90342 A44 1.97485 0.00161 0.00000 0.02141 0.02092 1.99577 A45 1.87249 -0.00033 0.00000 -0.00666 -0.00664 1.86584 A46 1.53778 0.00144 0.00000 0.00796 0.00745 1.54524 A47 1.81103 0.00234 0.00000 0.03133 0.03126 1.84229 A48 2.26356 -0.00235 0.00000 -0.03638 -0.03620 2.22735 A49 1.90421 -0.00096 0.00000 -0.00058 -0.00081 1.90339 A50 1.97457 0.00161 0.00000 0.02158 0.02111 1.99567 A51 1.06682 -0.00019 0.00000 -0.00788 -0.00796 1.05886 A52 1.81124 -0.00015 0.00000 -0.00282 -0.00281 1.80843 A53 1.81171 -0.00015 0.00000 -0.00294 -0.00293 1.80878 A54 1.86998 0.00008 0.00000 -0.00300 -0.00316 1.86682 A55 1.87000 0.00008 0.00000 -0.00302 -0.00318 1.86682 D1 -0.02948 -0.00160 0.00000 -0.05896 -0.05878 -0.08827 D2 -2.96575 -0.00042 0.00000 -0.02204 -0.02176 -2.98751 D3 -2.73970 0.00045 0.00000 -0.04482 -0.04480 -2.78450 D4 0.60722 0.00163 0.00000 -0.00790 -0.00778 0.59944 D5 1.78761 0.00026 0.00000 -0.02875 -0.02874 1.75887 D6 -1.14866 0.00144 0.00000 0.00817 0.00829 -1.14038 D7 2.97768 0.00069 0.00000 0.02605 0.02604 3.00371 D8 -1.19851 0.00070 0.00000 0.02290 0.02295 -1.17555 D9 0.80370 0.00059 0.00000 0.01839 0.01852 0.82222 D10 -0.57648 -0.00147 0.00000 0.00866 0.00854 -0.56794 D11 1.53052 -0.00146 0.00000 0.00550 0.00546 1.53597 D12 -2.75046 -0.00157 0.00000 0.00100 0.00102 -2.74944 D13 1.20019 0.00110 0.00000 0.01960 0.01939 1.21957 D14 -2.97600 0.00111 0.00000 0.01645 0.01630 -2.95969 D15 -0.97379 0.00100 0.00000 0.01195 0.01187 -0.96192 D16 3.12691 -0.00097 0.00000 -0.01422 -0.01389 3.11302 D17 0.83667 0.00107 0.00000 0.02325 0.02348 0.86016 D18 -1.14197 -0.00111 0.00000 -0.00322 -0.00311 -1.14508 D19 0.99992 -0.00104 0.00000 -0.01178 -0.01163 0.98829 D20 -1.29031 0.00100 0.00000 0.02569 0.02573 -1.26458 D21 3.01423 -0.00118 0.00000 -0.00078 -0.00086 3.01337 D22 -1.12030 -0.00101 0.00000 -0.01172 -0.01148 -1.13179 D23 2.87265 0.00103 0.00000 0.02574 0.02588 2.89853 D24 0.89400 -0.00115 0.00000 -0.00073 -0.00071 0.89329 D25 2.93759 -0.00118 0.00000 -0.03695 -0.03711 2.90049 D26 -0.00026 0.00000 0.00000 0.00018 0.00018 -0.00009 D27 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00005 D28 -2.93791 0.00118 0.00000 0.03723 0.03739 -2.90053 D29 2.96522 0.00042 0.00000 0.02242 0.02214 2.98736 D30 -0.60652 -0.00163 0.00000 0.00754 0.00743 -0.59910 D31 1.14826 -0.00143 0.00000 -0.00807 -0.00819 1.14007 D32 0.02874 0.00160 0.00000 0.05942 0.05923 0.08797 D33 2.74018 -0.00045 0.00000 0.04454 0.04452 2.78471 D34 -1.78822 -0.00026 0.00000 0.02893 0.02891 -1.75931 D35 0.57534 0.00147 0.00000 -0.00827 -0.00815 0.56719 D36 2.74924 0.00157 0.00000 -0.00060 -0.00062 2.74863 D37 -1.53175 0.00146 0.00000 -0.00509 -0.00505 -1.53679 D38 -2.97765 -0.00069 0.00000 -0.02636 -0.02635 -3.00400 D39 -0.80375 -0.00059 0.00000 -0.01869 -0.01881 -0.82256 D40 1.19845 -0.00070 0.00000 -0.02318 -0.02324 1.17521 D41 -1.20037 -0.00110 0.00000 -0.01966 -0.01944 -1.21981 D42 0.97353 -0.00100 0.00000 -0.01199 -0.01190 0.96163 D43 2.97573 -0.00111 0.00000 -0.01648 -0.01633 2.95939 D44 -0.99948 0.00104 0.00000 0.01171 0.01157 -0.98792 D45 1.29071 -0.00100 0.00000 -0.02573 -0.02578 1.26494 D46 -3.01377 0.00118 0.00000 0.00069 0.00077 -3.01300 D47 -3.12646 0.00097 0.00000 0.01414 0.01381 -3.11265 D48 -0.83626 -0.00107 0.00000 -0.02330 -0.02354 -0.85980 D49 1.14245 0.00111 0.00000 0.00312 0.00301 1.14545 D50 1.12078 0.00101 0.00000 0.01163 0.01140 1.13217 D51 -2.87221 -0.00103 0.00000 -0.02580 -0.02595 -2.89816 D52 -0.89350 0.00115 0.00000 0.00061 0.00060 -0.89290 D53 0.00064 0.00000 0.00000 -0.00020 -0.00020 0.00044 D54 -2.08870 0.00003 0.00000 0.00182 0.00186 -2.08684 D55 2.16633 -0.00007 0.00000 -0.00227 -0.00218 2.16415 D56 -2.16486 0.00007 0.00000 0.00183 0.00174 -2.16312 D57 2.02898 0.00011 0.00000 0.00385 0.00380 2.03278 D58 0.00082 0.00000 0.00000 -0.00024 -0.00024 0.00058 D59 2.09016 -0.00004 0.00000 -0.00226 -0.00231 2.08785 D60 0.00082 0.00000 0.00000 -0.00025 -0.00025 0.00057 D61 -2.02734 -0.00011 0.00000 -0.00433 -0.00429 -2.03163 D62 -1.74785 -0.00017 0.00000 -0.02714 -0.02718 -1.77503 D63 0.44337 -0.00046 0.00000 -0.02532 -0.02555 0.41782 D64 2.51131 -0.00020 0.00000 -0.02291 -0.02302 2.48829 D65 1.74646 0.00017 0.00000 0.02763 0.02766 1.77413 D66 -0.44488 0.00046 0.00000 0.02582 0.02605 -0.41883 D67 -2.51280 0.00020 0.00000 0.02341 0.02352 -2.48928 D68 -0.48426 0.00060 0.00000 0.03147 0.03146 -0.45280 D69 1.23237 0.00047 0.00000 0.02824 0.02823 1.26061 D70 0.48496 -0.00060 0.00000 -0.03171 -0.03169 0.45326 D71 -1.23089 -0.00048 0.00000 -0.02866 -0.02867 -1.25955 D72 2.59034 0.00012 0.00000 0.00464 0.00467 2.59501 D73 -2.59079 -0.00012 0.00000 -0.00443 -0.00447 -2.59526 D74 0.46984 0.00106 0.00000 0.01278 0.01282 0.48266 D75 1.57189 0.00082 0.00000 0.00372 0.00369 1.57558 D76 -1.57228 -0.00081 0.00000 -0.00355 -0.00352 -1.57580 D77 -0.47022 -0.00106 0.00000 -0.01261 -0.01266 -0.48288 D78 -1.98485 0.00027 0.00000 0.02239 0.02241 -1.96244 D79 2.14156 0.00278 0.00000 0.06254 0.06260 2.20416 D80 0.07796 0.00103 0.00000 0.04310 0.04327 0.12123 D81 1.98463 -0.00027 0.00000 -0.02224 -0.02226 1.96237 D82 -2.14176 -0.00278 0.00000 -0.06240 -0.06247 -2.20422 D83 -0.07819 -0.00103 0.00000 -0.04295 -0.04311 -0.12130 D84 -0.00020 0.00000 0.00000 0.00005 0.00004 -0.00016 D85 1.78561 0.00052 0.00000 -0.01317 -0.01313 1.77249 D86 -1.95161 -0.00209 0.00000 -0.03270 -0.03252 -1.98412 D87 -1.78451 -0.00053 0.00000 0.01228 0.01225 -1.77226 D88 0.00131 -0.00001 0.00000 -0.00093 -0.00092 0.00039 D89 2.54728 -0.00262 0.00000 -0.02046 -0.02031 2.52696 D90 1.95103 0.00209 0.00000 0.03300 0.03282 1.98384 D91 -2.54635 0.00262 0.00000 0.01979 0.01965 -2.52669 D92 -0.00038 0.00000 0.00000 0.00026 0.00026 -0.00012 D93 1.94259 -0.00021 0.00000 -0.01922 -0.01915 1.92344 D94 -0.04865 -0.00057 0.00000 -0.02702 -0.02704 -0.07569 D95 -2.70300 0.00288 0.00000 0.01020 0.01073 -2.69227 D96 -1.94246 0.00021 0.00000 0.01913 0.01905 -1.92340 D97 0.04925 0.00057 0.00000 0.02662 0.02663 0.07588 D98 2.70217 -0.00288 0.00000 -0.00966 -0.01017 2.69201 Item Value Threshold Converged? Maximum Force 0.005765 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.118225 0.001800 NO RMS Displacement 0.027486 0.001200 NO Predicted change in Energy=-1.623863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169293 -1.364114 0.116119 2 1 0 -1.060282 -2.443161 0.017458 3 6 0 -2.111233 -0.704782 -0.657965 4 1 0 -2.676443 -1.246426 -1.413918 5 6 0 -2.111898 0.702273 -0.659149 6 1 0 -2.677657 1.242103 -1.415991 7 6 0 -1.170693 1.363879 0.113867 8 1 0 -1.062653 2.442842 0.013242 9 6 0 -0.721460 0.780361 1.437412 10 6 0 -0.720998 -0.777895 1.438808 11 1 0 0.261580 1.183782 1.704444 12 1 0 -1.410731 -1.140005 2.213805 13 1 0 -1.410963 1.143460 2.212154 14 1 0 0.262141 -1.180213 1.707137 15 6 0 2.415148 0.000822 0.342214 16 6 0 0.731346 0.693218 -1.003422 17 6 0 0.731591 -0.694532 -1.002213 18 1 0 2.262853 0.001681 1.429380 19 1 0 0.454776 1.349962 -1.810915 20 1 0 0.455534 -1.352659 -1.808763 21 1 0 3.488869 0.000887 0.109958 22 8 0 1.797609 1.148731 -0.232496 23 8 0 1.798139 -1.148292 -0.230598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089017 0.000000 3 C 1.386065 2.140713 0.000000 4 H 2.150898 2.468398 1.088258 0.000000 5 C 2.399896 3.384885 1.407055 2.164674 0.000000 6 H 3.378592 4.272217 2.164670 2.488529 1.088259 7 C 2.727994 3.809860 2.399937 3.378624 1.386054 8 H 3.809838 4.886005 3.384903 4.272212 2.140702 9 C 2.558348 3.538667 2.920227 4.007481 2.516940 10 C 1.514638 2.215504 2.516854 3.490176 2.920090 11 H 3.325951 4.212832 3.844202 4.925654 3.384054 12 H 2.123394 2.577783 2.987839 3.843660 3.484176 13 H 3.277147 4.219421 3.484818 4.523426 2.988367 14 H 2.148060 2.489750 3.384175 4.287265 3.844362 15 C 3.842185 4.261119 4.688961 5.528465 4.689233 16 C 3.016358 3.753532 3.186534 3.942556 2.864026 17 C 2.304857 2.703376 2.863610 3.476893 3.186564 18 H 3.920418 4.360505 4.897829 5.834274 4.898085 19 H 3.703683 4.475056 3.483629 4.086975 2.886847 20 H 2.519000 2.611891 2.886585 3.158555 3.483686 21 H 4.854044 5.164949 5.696386 6.472176 5.696671 22 O 3.903643 4.596923 4.346904 5.210535 3.957980 23 O 2.995404 3.147823 3.957592 4.629445 4.347027 6 7 8 9 10 6 H 0.000000 7 C 2.150869 0.000000 8 H 2.468343 1.089017 0.000000 9 C 3.490246 1.514620 2.215517 0.000000 10 C 4.007341 2.558298 3.538659 1.558257 0.000000 11 H 4.287147 2.147970 2.489777 1.095638 2.210022 12 H 4.522715 3.276704 4.219055 2.183045 1.098852 13 H 3.844174 2.123469 2.577776 1.098854 2.183053 14 H 4.925845 3.326247 4.213180 2.209994 1.095637 15 C 5.528899 3.842957 4.262251 3.412543 3.412379 16 C 3.477469 2.305618 2.704297 2.841815 3.199682 17 C 3.942682 3.016849 3.754141 3.199756 2.841751 18 H 5.834674 3.921147 4.361618 3.084239 3.084022 19 H 3.159072 2.519351 2.612380 3.501372 4.058438 20 H 4.087046 3.704146 4.475535 4.058662 3.501613 21 H 6.472649 4.854820 5.166125 4.482921 4.482780 22 O 4.630052 2.996176 3.149001 3.044667 3.584484 23 O 5.210748 3.904308 4.597808 3.584737 3.044694 11 12 13 14 15 11 H 0.000000 12 H 2.907930 0.000000 13 H 1.748369 2.283465 0.000000 14 H 2.363996 1.748379 2.907537 0.000000 15 C 2.809434 4.409273 4.409242 2.809501 0.000000 16 C 2.791751 4.277821 3.890005 3.328217 2.263921 17 C 3.327908 3.889828 4.277956 2.792284 2.263927 18 H 2.340538 3.926066 3.925980 2.340272 1.097782 19 H 3.524584 5.087084 4.439449 4.337693 3.209237 20 H 4.337485 4.439506 5.087454 3.525434 3.209158 21 H 3.789066 5.452879 5.452802 3.789162 1.098553 22 O 2.472317 4.638550 4.033766 3.397619 1.424550 23 O 3.397642 4.033859 4.638696 2.472878 1.424527 16 17 18 19 20 16 C 0.000000 17 C 1.387751 0.000000 18 H 2.956732 2.956708 0.000000 19 H 1.076963 2.215983 3.947977 0.000000 20 H 2.215910 1.076968 3.947937 2.702622 0.000000 21 H 3.053338 3.053378 1.801108 3.836076 3.835974 22 O 1.392385 2.264173 2.072199 2.082090 3.246958 23 O 2.264170 1.392413 2.072178 3.247045 2.082057 21 22 23 21 H 0.000000 22 O 2.072482 0.000000 23 O 2.072476 2.297024 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 1.183051 1.363991 0.083169 2 1 0 1.071538 2.443016 -0.012899 3 6 0 2.103371 0.704211 -0.716128 4 1 0 2.647771 1.245472 -1.487472 5 6 0 2.103802 -0.702845 -0.716774 6 1 0 2.648570 -1.243057 -1.488594 7 6 0 1.183997 -1.364003 0.081958 8 1 0 1.073090 -2.442988 -0.015249 9 6 0 0.771218 -0.779899 1.417064 10 6 0 0.771018 0.778358 1.417857 11 1 0 -0.204209 -1.183063 1.711044 12 1 0 1.481743 1.140664 2.173555 13 1 0 1.481601 -1.142801 2.172800 14 1 0 -0.204356 1.180932 1.712817 15 6 0 -2.394060 -0.000303 0.407760 16 6 0 -0.747794 -0.693485 -0.983154 17 6 0 -0.747806 0.694266 -0.982487 18 1 0 -2.212087 -0.000760 1.490355 19 1 0 -0.493509 -1.350587 -1.797650 20 1 0 -0.493819 1.352035 -1.796545 21 1 0 -3.473732 -0.000293 0.204960 22 8 0 -1.792637 -1.148532 -0.183172 23 8 0 -1.792785 1.148492 -0.182167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097422 1.0247963 0.9593887 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 652.1169044705 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\b3lyp noeigen TS\Exo_Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000164 -0.005300 0.000047 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) = -500.488546733 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 0.000993212 -0.000063609 -0.000511441 2 1 -0.000298897 -0.000082166 0.000329795 3 6 -0.001323398 0.000252358 -0.000006126 4 1 -0.000002142 0.000009008 -0.000053199 5 6 -0.001314352 -0.000250050 0.000000849 6 1 -0.000001729 -0.000008863 -0.000053471 7 6 0.000990211 0.000055316 -0.000515448 8 1 -0.000296389 0.000081908 0.000329285 9 6 -0.000471390 -0.000034804 0.000445071 10 6 -0.000471031 0.000038084 0.000451542 11 1 -0.000232235 0.000221373 -0.000407779 12 1 0.000006502 0.000012661 0.000042803 13 1 0.000003844 -0.000012151 0.000041129 14 1 -0.000233806 -0.000225543 -0.000413647 15 6 0.000131603 0.000000046 -0.000640866 16 6 -0.000533432 0.001380155 0.001106506 17 6 -0.000536124 -0.001376768 0.001110632 18 1 0.000256801 0.000003197 0.000346344 19 1 0.000291041 -0.000357522 -0.000551047 20 1 0.000287782 0.000356160 -0.000553376 21 1 0.000049622 0.000000519 0.000215216 22 8 0.001350126 -0.000040819 -0.000356020 23 8 0.001354180 0.000041509 -0.000356752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380155 RMS 0.000543175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015948 RMS 0.000248836 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 0.00053 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03726 Eigenvalues --- 0.04128 0.04286 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05472 0.06222 0.06463 Eigenvalues --- 0.08231 0.08346 0.08869 0.09355 0.11190 Eigenvalues --- 0.11771 0.12154 0.12715 0.15482 0.16226 Eigenvalues --- 0.16912 0.18886 0.23043 0.23907 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29813 0.30385 Eigenvalues --- 0.30983 0.32070 0.33289 0.33978 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38924 Eigenvalues --- 0.40710 0.40980 0.43204 Eigenvectors required to have negative eigenvalues: R4 R11 D89 D91 D95 1 0.55828 0.55796 0.18000 -0.17988 -0.14543 D98 R23 D87 D85 D30 1 0.14538 -0.13254 0.11203 -0.11192 0.10534 RFO step: Lambda0=3.138921230D-06 Lambda=-2.23757906D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00853870 RMS(Int)= 0.00007491 Iteration 2 RMS(Cart)= 0.00006689 RMS(Int)= 0.00004246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R2 2.61928 0.00102 0.00000 0.00042 0.00042 2.61970 R3 2.86225 0.00009 0.00000 0.00070 0.00067 2.86292 R4 4.35555 0.00064 0.00000 0.02442 0.02445 4.37999 R5 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R6 2.65895 -0.00008 0.00000 0.00189 0.00188 2.66083 R7 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R8 2.61926 0.00101 0.00000 0.00050 0.00050 2.61976 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86222 0.00009 0.00000 0.00078 0.00075 2.86296 R11 4.35699 0.00064 0.00000 0.02236 0.02239 4.37937 R12 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R13 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R14 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R15 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R16 2.07045 0.00016 0.00000 -0.00019 -0.00023 2.07022 R17 4.42298 0.00052 0.00000 0.00059 0.00057 4.42355 R18 4.42247 0.00052 0.00000 0.00092 0.00091 4.42338 R19 2.07451 0.00027 0.00000 0.00175 0.00178 2.07628 R20 2.07596 0.00000 0.00000 -0.00087 -0.00087 2.07510 R21 2.69201 -0.00013 0.00000 0.00075 0.00072 2.69273 R22 2.69197 -0.00013 0.00000 0.00083 0.00079 2.69276 R23 2.62247 0.00089 0.00000 0.00196 0.00205 2.62452 R24 2.03516 0.00012 0.00000 0.00060 0.00060 2.03576 R25 2.63123 0.00053 0.00000 0.00112 0.00118 2.63241 R26 2.03517 0.00012 0.00000 0.00056 0.00056 2.03574 R27 2.63128 0.00053 0.00000 0.00096 0.00102 2.63230 A1 2.08147 -0.00005 0.00000 -0.00066 -0.00069 2.08078 A2 2.01859 0.00000 0.00000 -0.00178 -0.00177 2.01682 A3 1.73284 0.00002 0.00000 0.00638 0.00638 1.73922 A4 2.09987 -0.00011 0.00000 -0.00048 -0.00049 2.09938 A5 1.72268 0.00058 0.00000 0.00419 0.00420 1.72688 A6 1.63803 -0.00025 0.00000 -0.00391 -0.00392 1.63411 A7 2.09918 0.00008 0.00000 0.00006 0.00007 2.09925 A8 2.06744 -0.00011 0.00000 0.00033 0.00033 2.06777 A9 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A10 2.09080 0.00001 0.00000 -0.00063 -0.00063 2.09016 A11 2.06751 -0.00010 0.00000 0.00020 0.00020 2.06771 A12 2.09915 0.00007 0.00000 0.00012 0.00012 2.09927 A13 2.08146 -0.00005 0.00000 -0.00069 -0.00072 2.08074 A14 2.10002 -0.00011 0.00000 -0.00071 -0.00072 2.09930 A15 1.72246 0.00058 0.00000 0.00457 0.00458 1.72704 A16 2.01864 0.00000 0.00000 -0.00188 -0.00187 2.01676 A17 1.73308 0.00002 0.00000 0.00628 0.00627 1.73935 A18 1.63756 -0.00025 0.00000 -0.00336 -0.00337 1.63419 A19 1.96723 0.00007 0.00000 0.00052 0.00053 1.96775 A20 1.91478 0.00000 0.00000 -0.00489 -0.00492 1.90986 A21 1.87831 -0.00003 0.00000 0.00152 0.00154 1.87985 A22 1.94735 -0.00006 0.00000 0.00249 0.00250 1.94985 A23 1.90709 0.00000 0.00000 0.00006 0.00004 1.90713 A24 1.84366 0.00003 0.00000 0.00030 0.00031 1.84397 A25 1.96727 0.00007 0.00000 0.00047 0.00048 1.96775 A26 1.87819 -0.00003 0.00000 0.00167 0.00168 1.87987 A27 1.91488 0.00000 0.00000 -0.00499 -0.00501 1.90987 A28 1.90708 0.00000 0.00000 0.00006 0.00004 1.90712 A29 1.94731 -0.00006 0.00000 0.00253 0.00254 1.94985 A30 1.84367 0.00003 0.00000 0.00026 0.00028 1.84395 A31 2.15624 0.00021 0.00000 -0.00146 -0.00148 2.15476 A32 2.15629 0.00021 0.00000 -0.00143 -0.00146 2.15483 A33 1.92300 0.00018 0.00000 -0.00303 -0.00309 1.91991 A34 1.91640 -0.00023 0.00000 0.00260 0.00271 1.91910 A35 1.91640 -0.00023 0.00000 0.00256 0.00267 1.91907 A36 1.91597 -0.00005 0.00000 -0.00019 -0.00016 1.91581 A37 1.91599 -0.00005 0.00000 -0.00024 -0.00021 1.91578 A38 1.87552 0.00038 0.00000 -0.00164 -0.00187 1.87365 A39 1.86565 -0.00010 0.00000 -0.00126 -0.00126 1.86439 A40 1.54490 0.00016 0.00000 0.00030 0.00026 1.54516 A41 1.84239 0.00054 0.00000 0.01945 0.01948 1.86188 A42 2.22750 -0.00024 0.00000 -0.00810 -0.00810 2.21940 A43 1.90342 -0.00017 0.00000 -0.00087 -0.00098 1.90244 A44 1.99577 0.00010 0.00000 -0.00086 -0.00093 1.99484 A45 1.86584 -0.00010 0.00000 -0.00163 -0.00163 1.86421 A46 1.54524 0.00015 0.00000 -0.00035 -0.00039 1.54485 A47 1.84229 0.00054 0.00000 0.01943 0.01947 1.86175 A48 2.22735 -0.00024 0.00000 -0.00780 -0.00780 2.21956 A49 1.90339 -0.00017 0.00000 -0.00073 -0.00084 1.90256 A50 1.99567 0.00010 0.00000 -0.00067 -0.00073 1.99494 A51 1.05886 -0.00018 0.00000 0.00239 0.00238 1.06124 A52 1.80843 0.00013 0.00000 0.01416 0.01413 1.82255 A53 1.80878 0.00013 0.00000 0.01385 0.01381 1.82259 A54 1.86682 -0.00004 0.00000 -0.00113 -0.00135 1.86547 A55 1.86682 -0.00004 0.00000 -0.00115 -0.00137 1.86545 D1 -0.08827 -0.00025 0.00000 -0.00987 -0.00987 -0.09814 D2 -2.98751 -0.00015 0.00000 -0.00861 -0.00861 -2.99612 D3 -2.78450 0.00015 0.00000 -0.00203 -0.00204 -2.78654 D4 0.59944 0.00025 0.00000 -0.00077 -0.00078 0.59866 D5 1.75887 0.00012 0.00000 0.00013 0.00014 1.75901 D6 -1.14038 0.00022 0.00000 0.00139 0.00140 -1.13898 D7 3.00371 0.00011 0.00000 0.00819 0.00819 3.01191 D8 -1.17555 0.00013 0.00000 0.00968 0.00968 -1.16588 D9 0.82222 0.00014 0.00000 0.00833 0.00834 0.83056 D10 -0.56794 -0.00028 0.00000 0.00088 0.00089 -0.56706 D11 1.53597 -0.00027 0.00000 0.00237 0.00237 1.53834 D12 -2.74944 -0.00025 0.00000 0.00102 0.00103 -2.74841 D13 1.21957 0.00022 0.00000 0.00331 0.00332 1.22289 D14 -2.95969 0.00023 0.00000 0.00479 0.00480 -2.95489 D15 -0.96192 0.00025 0.00000 0.00345 0.00347 -0.95846 D16 3.11302 0.00001 0.00000 0.00039 0.00041 3.11343 D17 0.86016 0.00022 0.00000 0.00918 0.00920 0.86936 D18 -1.14508 0.00002 0.00000 0.00802 0.00803 -1.13706 D19 0.98829 -0.00011 0.00000 -0.00192 -0.00192 0.98637 D20 -1.26458 0.00010 0.00000 0.00688 0.00688 -1.25770 D21 3.01337 -0.00010 0.00000 0.00572 0.00570 3.01907 D22 -1.13179 -0.00004 0.00000 -0.00128 -0.00127 -1.13306 D23 2.89853 0.00018 0.00000 0.00751 0.00753 2.90606 D24 0.89329 -0.00003 0.00000 0.00635 0.00635 0.89964 D25 2.90049 -0.00009 0.00000 -0.00117 -0.00117 2.89931 D26 -0.00009 0.00000 0.00000 0.00024 0.00024 0.00016 D27 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D28 -2.90053 0.00009 0.00000 0.00139 0.00139 -2.89913 D29 2.98736 0.00015 0.00000 0.00893 0.00893 2.99628 D30 -0.59910 -0.00025 0.00000 0.00016 0.00016 -0.59893 D31 1.14007 -0.00022 0.00000 -0.00118 -0.00118 1.13889 D32 0.08797 0.00025 0.00000 0.01046 0.01045 0.09843 D33 2.78471 -0.00015 0.00000 0.00168 0.00169 2.78640 D34 -1.75931 -0.00012 0.00000 0.00035 0.00034 -1.75897 D35 0.56719 0.00029 0.00000 0.00010 0.00009 0.56728 D36 2.74863 0.00025 0.00000 0.00001 0.00000 2.74863 D37 -1.53679 0.00027 0.00000 -0.00132 -0.00132 -1.53811 D38 -3.00400 -0.00011 0.00000 -0.00810 -0.00810 -3.01209 D39 -0.82256 -0.00014 0.00000 -0.00819 -0.00819 -0.83075 D40 1.17521 -0.00012 0.00000 -0.00951 -0.00951 1.16569 D41 -1.21981 -0.00022 0.00000 -0.00307 -0.00308 -1.22289 D42 0.96163 -0.00025 0.00000 -0.00316 -0.00318 0.95845 D43 2.95939 -0.00023 0.00000 -0.00449 -0.00450 2.95489 D44 -0.98792 0.00011 0.00000 0.00163 0.00164 -0.98628 D45 1.26494 -0.00010 0.00000 -0.00716 -0.00717 1.25777 D46 -3.01300 0.00010 0.00000 -0.00602 -0.00600 -3.01900 D47 -3.11265 -0.00001 0.00000 -0.00072 -0.00074 -3.11339 D48 -0.85980 -0.00022 0.00000 -0.00952 -0.00954 -0.86934 D49 1.14545 -0.00002 0.00000 -0.00837 -0.00838 1.13708 D50 1.13217 0.00004 0.00000 0.00095 0.00094 1.13311 D51 -2.89816 -0.00017 0.00000 -0.00785 -0.00787 -2.90602 D52 -0.89290 0.00003 0.00000 -0.00671 -0.00670 -0.89961 D53 0.00044 0.00000 0.00000 -0.00054 -0.00055 -0.00010 D54 -2.08684 0.00000 0.00000 -0.00298 -0.00300 -2.08983 D55 2.16415 0.00000 0.00000 -0.00483 -0.00486 2.15929 D56 -2.16312 0.00000 0.00000 0.00361 0.00364 -2.15948 D57 2.03278 0.00000 0.00000 0.00117 0.00118 2.03397 D58 0.00058 0.00000 0.00000 -0.00067 -0.00067 -0.00009 D59 2.08785 0.00000 0.00000 0.00174 0.00176 2.08961 D60 0.00057 0.00000 0.00000 -0.00069 -0.00070 -0.00012 D61 -2.03163 0.00000 0.00000 -0.00254 -0.00255 -2.03418 D62 -1.77503 -0.00015 0.00000 -0.00433 -0.00430 -1.77933 D63 0.41782 -0.00011 0.00000 -0.00548 -0.00546 0.41236 D64 2.48829 -0.00013 0.00000 -0.00390 -0.00388 2.48441 D65 1.77413 0.00016 0.00000 0.00535 0.00531 1.77944 D66 -0.41883 0.00011 0.00000 0.00660 0.00658 -0.41225 D67 -2.48928 0.00013 0.00000 0.00502 0.00500 -2.48428 D68 -0.45280 0.00014 0.00000 0.00651 0.00648 -0.44632 D69 1.26061 0.00019 0.00000 0.01540 0.01541 1.27602 D70 0.45326 -0.00014 0.00000 -0.00702 -0.00699 0.44627 D71 -1.25955 -0.00019 0.00000 -0.01644 -0.01645 -1.27600 D72 2.59501 0.00007 0.00000 -0.00318 -0.00324 2.59177 D73 -2.59526 -0.00007 0.00000 0.00344 0.00350 -2.59175 D74 0.48266 0.00017 0.00000 -0.00267 -0.00281 0.47985 D75 1.57558 0.00002 0.00000 0.00394 0.00394 1.57951 D76 -1.57580 -0.00002 0.00000 -0.00376 -0.00376 -1.57955 D77 -0.48288 -0.00017 0.00000 0.00285 0.00298 -0.47990 D78 -1.96244 0.00043 0.00000 0.03450 0.03447 -1.92797 D79 2.20416 0.00038 0.00000 0.03673 0.03667 2.24084 D80 0.12123 0.00025 0.00000 0.03808 0.03811 0.15934 D81 1.96237 -0.00043 0.00000 -0.03433 -0.03429 1.92808 D82 -2.20422 -0.00038 0.00000 -0.03660 -0.03655 -2.24077 D83 -0.12130 -0.00025 0.00000 -0.03793 -0.03795 -0.15925 D84 -0.00016 0.00000 0.00000 0.00012 0.00012 -0.00005 D85 1.77249 0.00001 0.00000 -0.00538 -0.00539 1.76710 D86 -1.98412 -0.00049 0.00000 -0.02130 -0.02131 -2.00544 D87 -1.77226 -0.00001 0.00000 0.00457 0.00458 -1.76767 D88 0.00039 0.00000 0.00000 -0.00093 -0.00092 -0.00053 D89 2.52696 -0.00050 0.00000 -0.01685 -0.01684 2.51012 D90 1.98384 0.00049 0.00000 0.02168 0.02169 2.00553 D91 -2.52669 0.00050 0.00000 0.01618 0.01618 -2.51051 D92 -0.00012 0.00000 0.00000 0.00026 0.00026 0.00014 D93 1.92344 -0.00006 0.00000 -0.01595 -0.01589 1.90755 D94 -0.07569 -0.00013 0.00000 -0.02395 -0.02396 -0.09965 D95 -2.69227 0.00041 0.00000 -0.00652 -0.00648 -2.69876 D96 -1.92340 0.00006 0.00000 0.01591 0.01585 -1.90755 D97 0.07588 0.00013 0.00000 0.02354 0.02355 0.09943 D98 2.69201 -0.00041 0.00000 0.00716 0.00713 2.69913 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043335 0.001800 NO RMS Displacement 0.008525 0.001200 NO Predicted change in Energy=-1.121428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176325 -1.365167 0.117733 2 1 0 -1.073959 -2.445372 0.024180 3 6 0 -2.118803 -0.705225 -0.655572 4 1 0 -2.684109 -1.246240 -1.411985 5 6 0 -2.119250 0.702824 -0.656833 6 1 0 -2.684913 1.242130 -1.414194 7 6 0 -1.177018 1.364691 0.115185 8 1 0 -1.075435 2.444812 0.019803 9 6 0 -0.726735 0.780306 1.438442 10 6 0 -0.726267 -0.778118 1.439862 11 1 0 0.256524 1.186223 1.700295 12 1 0 -1.413102 -1.140283 2.217500 13 1 0 -1.413878 1.143481 2.215331 14 1 0 0.257265 -1.182974 1.702364 15 6 0 2.426959 0.001055 0.339162 16 6 0 0.739701 0.693824 -1.001404 17 6 0 0.740219 -0.695010 -1.000263 18 1 0 2.256766 0.001921 1.424621 19 1 0 0.460508 1.343807 -1.813870 20 1 0 0.461115 -1.346664 -1.811402 21 1 0 3.504542 0.001169 0.127911 22 8 0 1.820406 1.148411 -0.249137 23 8 0 1.821071 -1.147681 -0.247163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089070 0.000000 3 C 1.386286 2.140531 0.000000 4 H 2.151184 2.468414 1.088314 0.000000 5 C 2.401176 3.386377 1.408050 2.165219 0.000000 6 H 3.379443 4.273378 2.165220 2.488371 1.088311 7 C 2.729859 3.812543 2.401162 3.379428 1.386319 8 H 3.812573 4.890187 3.386368 4.273373 2.140539 9 C 2.559190 3.539166 2.920539 4.007884 2.516998 10 C 1.514993 2.214674 2.517005 3.490747 2.920569 11 H 3.326733 4.215214 3.843158 4.924478 3.381424 12 H 2.125008 2.574670 2.990290 3.847057 3.486757 13 H 3.278668 4.218596 3.486648 4.525668 2.990159 14 H 2.144629 2.486385 3.381392 4.284256 3.843158 15 C 3.859955 4.282599 4.706621 5.544842 4.706644 16 C 3.027055 3.767723 3.201247 3.956627 2.879654 17 C 2.317793 2.721120 2.879744 3.492762 3.201319 18 H 3.919567 4.363968 4.896210 5.832365 4.896246 19 H 3.707944 4.482287 3.491852 4.093711 2.899093 20 H 2.530437 2.633054 2.898856 3.172073 3.491663 21 H 4.876217 5.192206 5.721438 6.498208 5.721466 22 O 3.928494 4.622481 4.372474 5.232325 3.985681 23 O 3.027348 3.184153 3.985621 4.654371 4.372451 6 7 8 9 10 6 H 0.000000 7 C 2.151224 0.000000 8 H 2.468443 1.089072 0.000000 9 C 3.490741 1.515016 2.214659 0.000000 10 C 4.007909 2.559215 3.539176 1.558424 0.000000 11 H 4.284299 2.144637 2.486406 1.095506 2.211863 12 H 4.525770 3.278774 4.218625 2.183275 1.098920 13 H 3.846909 2.125006 2.574558 1.098917 2.183278 14 H 4.924477 3.326696 4.215203 2.211872 1.095514 15 C 5.544886 3.859834 4.282605 3.429495 3.429502 16 C 3.492708 2.317465 2.720945 2.847940 3.205534 17 C 3.956687 3.026943 3.767707 3.205587 2.848104 18 H 5.832425 3.919521 4.364034 3.083400 3.083371 19 H 3.172341 2.530450 2.633190 3.507793 4.061745 20 H 4.093546 3.707649 4.482141 4.061585 3.507683 21 H 6.498263 4.876101 5.192231 4.497583 4.497582 22 O 4.654464 3.027220 3.184161 3.077557 3.612447 23 O 5.232308 3.928340 4.622449 3.612439 3.077590 11 12 13 14 15 11 H 0.000000 12 H 2.909945 0.000000 13 H 1.748523 2.283765 0.000000 14 H 2.369198 1.748517 2.910025 0.000000 15 C 2.822782 4.424576 4.424611 2.822732 0.000000 16 C 2.788386 4.284839 3.897111 3.326481 2.263600 17 C 3.326561 3.897314 4.284883 2.788467 2.263550 18 H 2.340841 3.924439 3.924540 2.340752 1.098721 19 H 3.523606 5.092451 4.448360 4.334724 3.210212 20 H 4.334674 4.448295 5.092249 3.523479 3.210268 21 H 3.798206 5.463745 5.463795 3.798145 1.098094 22 O 2.499489 4.666690 4.066229 3.418643 1.424931 23 O 3.418700 4.066263 4.666712 2.499478 1.424947 16 17 18 19 20 16 C 0.000000 17 C 1.388834 0.000000 18 H 2.943775 2.943755 0.000000 19 H 1.077278 2.212910 3.938912 0.000000 20 H 2.212984 1.077265 3.938895 2.690473 0.000000 21 H 3.065855 3.065767 1.799556 3.852186 3.852277 22 O 1.393011 2.264773 2.075167 2.082280 3.242491 23 O 2.264814 1.392951 2.075157 3.242410 2.082287 21 22 23 21 H 0.000000 22 O 2.072352 0.000000 23 O 2.072344 2.296093 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 1.194123 1.364939 0.079459 2 1 0 1.089056 2.445087 -0.011723 3 6 0 2.110572 0.703967 -0.723678 4 1 0 2.650946 1.244088 -1.498722 5 6 0 2.110575 -0.704083 -0.723606 6 1 0 2.650968 -1.244284 -1.498577 7 6 0 1.193954 -1.364921 0.079499 8 1 0 1.088992 -2.445099 -0.011471 9 6 0 0.787433 -0.779141 1.416239 10 6 0 0.787456 0.779284 1.416184 11 1 0 -0.186835 -1.184499 1.710554 12 1 0 1.499503 1.141967 2.170555 13 1 0 1.499556 -1.141798 2.170545 14 1 0 -0.186832 1.184699 1.710381 15 6 0 -2.400361 0.000067 0.420127 16 6 0 -0.758127 -0.694504 -0.974335 17 6 0 -0.758211 0.694330 -0.974505 18 1 0 -2.194698 0.000174 1.499428 19 1 0 -0.505887 -1.345344 -1.794890 20 1 0 -0.505646 1.345129 -1.794976 21 1 0 -3.484287 0.000094 0.244294 22 8 0 -1.813735 -1.148037 -0.186631 23 8 0 -1.813681 1.148056 -0.186832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093609 1.0139461 0.9497347 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 650.6375017608 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\b3lyp noeigen TS\Exo_Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000281 -0.002103 0.000064 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) = -500.488665616 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 -0.000342477 0.000041021 -0.000029179 2 1 0.000031315 0.000005551 0.000014218 3 6 0.000030463 -0.000062803 0.000006105 4 1 -0.000016431 -0.000006953 0.000025198 5 6 0.000049241 0.000066632 0.000007292 6 1 -0.000015489 0.000007737 0.000024270 7 6 -0.000360591 -0.000049555 -0.000021952 8 1 0.000038102 -0.000006635 0.000009086 9 6 0.000000252 -0.000013139 0.000011146 10 6 0.000001408 0.000014582 0.000017289 11 1 0.000010667 -0.000088446 0.000077837 12 1 -0.000023205 0.000003254 -0.000048598 13 1 -0.000023736 -0.000003610 -0.000047772 14 1 0.000007292 0.000089594 0.000075318 15 6 0.000089592 0.000000434 -0.000594364 16 6 0.000297259 -0.000244760 0.000047306 17 6 0.000266606 0.000244738 0.000060030 18 1 -0.000192666 0.000000017 -0.000108497 19 1 -0.000055265 0.000007147 0.000049654 20 1 -0.000046892 -0.000006461 0.000042641 21 1 -0.000069376 0.000001411 -0.000028444 22 8 0.000157385 -0.000156409 0.000206868 23 8 0.000166544 0.000156653 0.000204549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594364 RMS 0.000131890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320236 RMS 0.000061460 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 0.00053 0.00117 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 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06209 0.06462 Eigenvalues --- 0.08225 0.08324 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15476 0.16218 Eigenvalues --- 0.16905 0.18873 0.22982 0.23904 0.25513 Eigenvalues --- 0.26024 0.27569 0.28223 0.29809 0.30384 Eigenvalues --- 0.30982 0.32066 0.33282 0.33972 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38924 Eigenvalues --- 0.40707 0.40972 0.43204 Eigenvectors required to have negative eigenvalues: R4 R11 D91 D89 D98 1 0.56392 0.56293 -0.17295 0.17289 0.14697 D95 R23 D85 D87 D4 1 -0.14689 -0.13291 -0.11391 0.11383 -0.10526 RFO step: Lambda0=2.369237961D-06 Lambda=-7.91026543D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186354 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R2 2.61970 -0.00006 0.00000 0.00052 0.00052 2.62022 R3 2.86292 -0.00003 0.00000 0.00033 0.00033 2.86325 R4 4.37999 0.00024 0.00000 -0.00373 -0.00373 4.37626 R5 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R6 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R7 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R8 2.61976 -0.00007 0.00000 0.00033 0.00033 2.62010 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R10 2.86296 -0.00004 0.00000 0.00020 0.00020 2.86316 R11 4.37937 0.00023 0.00000 -0.00102 -0.00102 4.37836 R12 2.94500 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R13 2.07021 0.00002 0.00000 0.00005 0.00004 2.07025 R14 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R15 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R16 2.07022 0.00002 0.00000 0.00001 0.00001 2.07023 R17 4.42355 0.00003 0.00000 0.01160 0.01160 4.43515 R18 4.42338 0.00003 0.00000 0.01172 0.01172 4.43510 R19 2.07628 0.00007 0.00000 -0.00013 -0.00013 2.07615 R20 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R21 2.69273 -0.00032 0.00000 -0.00107 -0.00107 2.69166 R22 2.69276 -0.00032 0.00000 -0.00116 -0.00116 2.69160 R23 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R24 2.03576 -0.00002 0.00000 -0.00001 -0.00001 2.03575 R25 2.63241 -0.00001 0.00000 -0.00033 -0.00033 2.63208 R26 2.03574 -0.00002 0.00000 0.00006 0.00006 2.03580 R27 2.63230 -0.00001 0.00000 -0.00001 -0.00001 2.63229 A1 2.08078 -0.00001 0.00000 -0.00010 -0.00010 2.08067 A2 2.01682 -0.00001 0.00000 -0.00048 -0.00048 2.01634 A3 1.73922 -0.00002 0.00000 0.00053 0.00053 1.73975 A4 2.09938 0.00002 0.00000 -0.00046 -0.00047 2.09891 A5 1.72688 0.00007 0.00000 0.00074 0.00074 1.72762 A6 1.63411 -0.00007 0.00000 0.00111 0.00111 1.63521 A7 2.09925 0.00001 0.00000 0.00013 0.00013 2.09938 A8 2.06777 -0.00002 0.00000 -0.00032 -0.00032 2.06744 A9 2.09016 0.00002 0.00000 0.00031 0.00031 2.09047 A10 2.09016 0.00002 0.00000 0.00028 0.00028 2.09044 A11 2.06771 -0.00002 0.00000 -0.00012 -0.00012 2.06759 A12 2.09927 0.00000 0.00000 0.00004 0.00004 2.09931 A13 2.08074 -0.00001 0.00000 0.00002 0.00002 2.08075 A14 2.09930 0.00002 0.00000 -0.00018 -0.00019 2.09912 A15 1.72704 0.00007 0.00000 0.00017 0.00017 1.72721 A16 2.01676 -0.00001 0.00000 -0.00033 -0.00033 2.01643 A17 1.73935 -0.00002 0.00000 0.00041 0.00041 1.73976 A18 1.63419 -0.00006 0.00000 0.00057 0.00057 1.63476 A19 1.96775 0.00000 0.00000 -0.00018 -0.00018 1.96758 A20 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A21 1.87985 -0.00001 0.00000 -0.00016 -0.00016 1.87969 A22 1.94985 -0.00001 0.00000 -0.00080 -0.00081 1.94904 A23 1.90713 -0.00001 0.00000 0.00025 0.00025 1.90738 A24 1.84397 0.00003 0.00000 0.00033 0.00033 1.84430 A25 1.96775 0.00000 0.00000 -0.00015 -0.00015 1.96760 A26 1.87987 -0.00001 0.00000 -0.00025 -0.00025 1.87962 A27 1.90987 0.00000 0.00000 0.00060 0.00060 1.91047 A28 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90740 A29 1.94985 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A30 1.84395 0.00003 0.00000 0.00040 0.00040 1.84435 A31 2.15476 0.00002 0.00000 0.00113 0.00112 2.15588 A32 2.15483 0.00002 0.00000 0.00098 0.00097 2.15580 A33 1.91991 0.00011 0.00000 0.00077 0.00077 1.92068 A34 1.91910 -0.00013 0.00000 -0.00115 -0.00115 1.91796 A35 1.91907 -0.00013 0.00000 -0.00104 -0.00104 1.91803 A36 1.91581 -0.00001 0.00000 0.00033 0.00033 1.91614 A37 1.91578 -0.00001 0.00000 0.00041 0.00041 1.91619 A38 1.87365 0.00017 0.00000 0.00066 0.00066 1.87431 A39 1.86439 -0.00002 0.00000 -0.00037 -0.00037 1.86402 A40 1.54516 -0.00007 0.00000 -0.00081 -0.00081 1.54435 A41 1.86188 0.00011 0.00000 0.00290 0.00290 1.86478 A42 2.21940 0.00003 0.00000 -0.00076 -0.00076 2.21863 A43 1.90244 -0.00002 0.00000 -0.00010 -0.00010 1.90235 A44 1.99484 -0.00001 0.00000 0.00000 0.00000 1.99484 A45 1.86421 -0.00001 0.00000 0.00027 0.00027 1.86449 A46 1.54485 -0.00007 0.00000 0.00016 0.00016 1.54501 A47 1.86175 0.00011 0.00000 0.00312 0.00312 1.86487 A48 2.21956 0.00003 0.00000 -0.00126 -0.00126 2.21830 A49 1.90256 -0.00002 0.00000 -0.00042 -0.00042 1.90213 A50 1.99494 -0.00001 0.00000 -0.00032 -0.00032 1.99462 A51 1.06124 -0.00005 0.00000 -0.00402 -0.00401 1.05722 A52 1.82255 0.00011 0.00000 0.00106 0.00105 1.82361 A53 1.82259 0.00011 0.00000 0.00110 0.00110 1.82369 A54 1.86547 -0.00006 0.00000 -0.00004 -0.00004 1.86544 A55 1.86545 -0.00006 0.00000 0.00002 0.00002 1.86548 D1 -0.09814 0.00001 0.00000 -0.00034 -0.00034 -0.09848 D2 -2.99612 0.00000 0.00000 -0.00093 -0.00093 -2.99705 D3 -2.78654 0.00000 0.00000 0.00237 0.00237 -2.78416 D4 0.59866 -0.00001 0.00000 0.00179 0.00179 0.60045 D5 1.75901 0.00003 0.00000 0.00072 0.00072 1.75973 D6 -1.13898 0.00002 0.00000 0.00014 0.00014 -1.13884 D7 3.01191 -0.00001 0.00000 0.00070 0.00070 3.01261 D8 -1.16588 -0.00002 0.00000 0.00078 0.00078 -1.16510 D9 0.83056 0.00001 0.00000 0.00142 0.00142 0.83198 D10 -0.56706 0.00000 0.00000 -0.00183 -0.00183 -0.56889 D11 1.53834 -0.00002 0.00000 -0.00175 -0.00175 1.53659 D12 -2.74841 0.00001 0.00000 -0.00111 -0.00110 -2.74951 D13 1.22289 0.00005 0.00000 -0.00037 -0.00037 1.22252 D14 -2.95489 0.00003 0.00000 -0.00029 -0.00029 -2.95518 D15 -0.95846 0.00006 0.00000 0.00035 0.00036 -0.95810 D16 3.11343 0.00001 0.00000 0.00033 0.00033 3.11376 D17 0.86936 0.00001 0.00000 0.00156 0.00156 0.87092 D18 -1.13706 0.00003 0.00000 0.00149 0.00149 -1.13556 D19 0.98637 0.00000 0.00000 0.00006 0.00006 0.98643 D20 -1.25770 0.00000 0.00000 0.00129 0.00129 -1.25641 D21 3.01907 0.00002 0.00000 0.00122 0.00123 3.02029 D22 -1.13306 -0.00002 0.00000 0.00016 0.00017 -1.13289 D23 2.90606 -0.00002 0.00000 0.00139 0.00139 2.90745 D24 0.89964 0.00000 0.00000 0.00133 0.00133 0.90097 D25 2.89931 0.00001 0.00000 0.00054 0.00054 2.89985 D26 0.00016 0.00000 0.00000 -0.00042 -0.00042 -0.00026 D27 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D28 -2.89913 -0.00001 0.00000 -0.00098 -0.00098 -2.90011 D29 2.99628 0.00000 0.00000 0.00042 0.00042 2.99671 D30 -0.59893 0.00001 0.00000 -0.00091 -0.00091 -0.59984 D31 1.13889 -0.00002 0.00000 -0.00017 -0.00017 1.13871 D32 0.09843 -0.00001 0.00000 -0.00057 -0.00057 0.09786 D33 2.78640 0.00000 0.00000 -0.00190 -0.00190 2.78450 D34 -1.75897 -0.00003 0.00000 -0.00117 -0.00117 -1.76013 D35 0.56728 0.00000 0.00000 0.00075 0.00075 0.56803 D36 2.74863 -0.00001 0.00000 0.00004 0.00004 2.74867 D37 -1.53811 0.00002 0.00000 0.00066 0.00066 -1.53746 D38 -3.01209 0.00001 0.00000 -0.00045 -0.00045 -3.01254 D39 -0.83075 0.00000 0.00000 -0.00116 -0.00116 -0.83191 D40 1.16569 0.00003 0.00000 -0.00054 -0.00054 1.16515 D41 -1.22289 -0.00005 0.00000 0.00024 0.00024 -1.22266 D42 0.95845 -0.00006 0.00000 -0.00047 -0.00048 0.95797 D43 2.95489 -0.00003 0.00000 0.00015 0.00015 2.95504 D44 -0.98628 0.00000 0.00000 -0.00004 -0.00004 -0.98632 D45 1.25777 0.00000 0.00000 -0.00123 -0.00123 1.25654 D46 -3.01900 -0.00002 0.00000 -0.00116 -0.00116 -3.02016 D47 -3.11339 -0.00001 0.00000 -0.00023 -0.00023 -3.11361 D48 -0.86934 -0.00001 0.00000 -0.00141 -0.00141 -0.87075 D49 1.13708 -0.00003 0.00000 -0.00135 -0.00135 1.13573 D50 1.13311 0.00002 0.00000 -0.00007 -0.00008 1.13304 D51 -2.90602 0.00002 0.00000 -0.00126 -0.00126 -2.90729 D52 -0.89961 0.00000 0.00000 -0.00120 -0.00120 -0.90080 D53 -0.00010 0.00000 0.00000 0.00056 0.00056 0.00046 D54 -2.08983 0.00001 0.00000 0.00078 0.00078 -2.08905 D55 2.15929 -0.00001 0.00000 0.00061 0.00061 2.15990 D56 -2.15948 0.00001 0.00000 0.00050 0.00050 -2.15899 D57 2.03397 0.00002 0.00000 0.00072 0.00072 2.03469 D58 -0.00009 0.00000 0.00000 0.00055 0.00055 0.00045 D59 2.08961 -0.00001 0.00000 0.00041 0.00041 2.09002 D60 -0.00012 0.00000 0.00000 0.00064 0.00064 0.00052 D61 -2.03418 -0.00002 0.00000 0.00046 0.00046 -2.03372 D62 -1.77933 0.00005 0.00000 0.00497 0.00497 -1.77436 D63 0.41236 0.00004 0.00000 0.00461 0.00462 0.41698 D64 2.48441 0.00004 0.00000 0.00468 0.00468 2.48909 D65 1.77944 -0.00005 0.00000 -0.00578 -0.00578 1.77366 D66 -0.41225 -0.00004 0.00000 -0.00544 -0.00544 -0.41769 D67 -2.48428 -0.00004 0.00000 -0.00557 -0.00557 -2.48984 D68 -0.44632 -0.00004 0.00000 -0.00491 -0.00491 -0.45123 D69 1.27602 0.00002 0.00000 -0.00489 -0.00489 1.27113 D70 0.44627 0.00004 0.00000 0.00527 0.00527 0.45154 D71 -1.27600 -0.00002 0.00000 0.00533 0.00533 -1.27067 D72 2.59177 0.00001 0.00000 0.00189 0.00188 2.59366 D73 -2.59175 -0.00001 0.00000 -0.00197 -0.00197 -2.59372 D74 0.47985 0.00003 0.00000 0.00172 0.00171 0.48157 D75 1.57951 0.00001 0.00000 -0.00214 -0.00214 1.57737 D76 -1.57955 -0.00002 0.00000 0.00222 0.00222 -1.57733 D77 -0.47990 -0.00003 0.00000 -0.00163 -0.00163 -0.48153 D78 -1.92797 0.00007 0.00000 0.00076 0.00077 -1.92721 D79 2.24084 0.00002 0.00000 0.00033 0.00033 2.24117 D80 0.15934 -0.00006 0.00000 -0.00074 -0.00074 0.15859 D81 1.92808 -0.00007 0.00000 -0.00108 -0.00108 1.92699 D82 -2.24077 -0.00002 0.00000 -0.00052 -0.00053 -2.24130 D83 -0.15925 0.00006 0.00000 0.00049 0.00049 -0.15876 D84 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D85 1.76710 -0.00010 0.00000 -0.00012 -0.00012 1.76697 D86 -2.00544 -0.00011 0.00000 -0.00356 -0.00356 -2.00899 D87 -1.76767 0.00010 0.00000 0.00176 0.00176 -1.76592 D88 -0.00053 0.00000 0.00000 0.00162 0.00162 0.00108 D89 2.51012 -0.00001 0.00000 -0.00182 -0.00182 2.50830 D90 2.00553 0.00011 0.00000 0.00317 0.00316 2.00869 D91 -2.51051 0.00001 0.00000 0.00303 0.00302 -2.50749 D92 0.00014 0.00000 0.00000 -0.00041 -0.00041 -0.00027 D93 1.90755 0.00008 0.00000 0.00179 0.00180 1.90935 D94 -0.09965 0.00005 0.00000 0.00076 0.00076 -0.09889 D95 -2.69876 0.00004 0.00000 0.00227 0.00227 -2.69648 D96 -1.90755 -0.00008 0.00000 -0.00185 -0.00185 -1.90940 D97 0.09943 -0.00005 0.00000 -0.00011 -0.00011 0.09932 D98 2.69913 -0.00005 0.00000 -0.00343 -0.00343 2.69570 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009753 0.001800 NO RMS Displacement 0.001863 0.001200 NO Predicted change in Energy=-2.770433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175801 -1.364748 0.117407 2 1 0 -1.073728 -2.445053 0.024596 3 6 0 -2.118502 -0.705106 -0.656375 4 1 0 -2.683890 -1.246410 -1.412496 5 6 0 -2.119071 0.702682 -0.657551 6 1 0 -2.684910 1.242245 -1.414589 7 6 0 -1.177230 1.364529 0.115275 8 1 0 -1.075845 2.444717 0.020407 9 6 0 -0.728832 0.780294 1.439360 10 6 0 -0.728357 -0.777898 1.440711 11 1 0 0.254358 1.185391 1.702835 12 1 0 -1.416848 -1.140371 2.216674 13 1 0 -1.417155 1.143678 2.215060 14 1 0 0.254954 -1.181921 1.705330 15 6 0 2.430282 0.000900 0.336237 16 6 0 0.740027 0.693858 -0.999388 17 6 0 0.740133 -0.695332 -0.997981 18 1 0 2.261533 0.001917 1.421849 19 1 0 0.460158 1.343107 -1.812199 20 1 0 0.461165 -1.345998 -1.810003 21 1 0 3.507335 0.000983 0.122750 22 8 0 1.822481 1.148081 -0.249746 23 8 0 1.823026 -1.147622 -0.247596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089079 0.000000 3 C 1.386561 2.140722 0.000000 4 H 2.151497 2.468725 1.088298 0.000000 5 C 2.400955 3.386194 1.407789 2.165161 0.000000 6 H 3.379472 4.273562 2.165152 2.488656 1.088305 7 C 2.729278 3.812067 2.401006 3.379514 1.386495 8 H 3.812010 4.889772 3.386230 4.273575 2.140709 9 C 2.559013 3.538838 2.920565 4.007851 2.517107 10 C 1.515167 2.214513 2.517056 3.490617 2.920430 11 H 3.325980 4.214311 3.843217 4.924657 3.381952 12 H 2.124940 2.573933 2.989345 3.845454 3.485847 13 H 3.278810 4.218419 3.486406 4.525075 2.989826 14 H 2.145224 2.487120 3.382055 4.285067 3.843297 15 C 3.862216 4.284611 4.709051 5.546946 4.709218 16 C 3.025803 3.767096 3.200928 3.957083 2.879474 17 C 2.315817 2.719794 2.878990 3.492770 3.200842 18 H 3.922321 4.366228 4.899347 5.835156 4.899456 19 H 3.705701 4.480712 3.490070 4.092725 2.897547 20 H 2.528817 2.632408 2.897633 3.171639 3.490394 21 H 4.878218 5.194118 5.723254 6.499556 5.723434 22 O 3.929224 4.623191 4.373899 5.233828 3.987546 23 O 3.028751 3.185687 3.987300 4.656076 4.373994 6 7 8 9 10 6 H 0.000000 7 C 2.151404 0.000000 8 H 2.468652 1.089075 0.000000 9 C 3.490654 1.515121 2.214531 0.000000 10 C 4.007720 2.558957 3.538822 1.558193 0.000000 11 H 4.284958 2.145199 2.487148 1.095530 2.211095 12 H 4.524479 3.278386 4.218142 2.183240 1.098874 13 H 3.845942 2.124955 2.574042 1.098884 2.183235 14 H 4.924762 3.326234 4.214557 2.211077 1.095517 15 C 5.547208 3.862959 4.285430 3.435744 3.435606 16 C 3.493324 2.316926 2.720823 2.848247 3.205667 17 C 3.957106 3.026326 3.767598 3.205614 2.847893 18 H 5.835331 3.922873 4.366852 3.090058 3.089969 19 H 3.171706 2.529161 2.632735 3.507576 4.061115 20 H 4.093060 3.706479 4.481329 4.061474 3.507825 21 H 6.499849 4.878981 5.194982 4.503987 4.503860 22 O 4.656426 3.029580 3.186619 3.081809 3.615773 23 O 5.234007 3.929900 4.623870 3.615890 3.081660 11 12 13 14 15 11 H 0.000000 12 H 2.909661 0.000000 13 H 1.748734 2.284049 0.000000 14 H 2.367313 1.748748 2.909327 0.000000 15 C 2.829355 4.431586 4.431556 2.829406 0.000000 16 C 2.789173 4.284805 3.897235 3.327062 2.262973 17 C 3.326785 3.896746 4.284796 2.789276 2.263069 18 H 2.346979 3.932817 3.932625 2.346954 1.098650 19 H 3.524584 5.091427 4.447795 4.334846 3.209156 20 H 4.334827 4.447847 5.091924 3.525197 3.209035 21 H 3.805436 5.471269 5.471207 3.805497 1.098007 22 O 2.504591 4.670492 4.070691 3.421750 1.424367 23 O 3.421673 4.070561 4.670492 2.504785 1.424333 16 17 18 19 20 16 C 0.000000 17 C 1.389191 0.000000 18 H 2.942134 2.942175 0.000000 19 H 1.077271 2.212820 3.937361 0.000000 20 H 2.212661 1.077297 3.937394 2.689106 0.000000 21 H 3.065495 3.065664 1.799912 3.851053 3.850850 22 O 1.392835 2.264841 2.073810 2.082119 3.241606 23 O 2.264757 1.392947 2.073831 3.241778 2.082099 21 22 23 21 H 0.000000 22 O 2.072032 0.000000 23 O 2.072039 2.295703 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 1.193814 1.364618 0.078996 2 1 0 1.088862 2.444895 -0.010891 3 6 0 2.110036 0.704436 -0.725520 4 1 0 2.649930 1.245272 -1.500378 5 6 0 2.110352 -0.703353 -0.726014 6 1 0 2.650500 -1.243384 -1.501264 7 6 0 1.194755 -1.364660 0.078177 8 1 0 1.090092 -2.444877 -0.012713 9 6 0 0.790933 -0.779697 1.416212 10 6 0 0.790740 0.778496 1.416802 11 1 0 -0.182968 -1.184497 1.712589 12 1 0 1.504827 1.141234 2.169149 13 1 0 1.504731 -1.142815 2.168663 14 1 0 -0.183119 1.182815 1.713924 15 6 0 -2.403153 -0.000313 0.418860 16 6 0 -0.758569 -0.694214 -0.972144 17 6 0 -0.758417 0.694977 -0.971426 18 1 0 -2.198229 -0.000823 1.498229 19 1 0 -0.506111 -1.343911 -1.793528 20 1 0 -0.506634 1.345195 -1.792638 21 1 0 -3.486737 -0.000319 0.241476 22 8 0 -1.815444 -1.147884 -0.186531 23 8 0 -1.815567 1.147819 -0.185506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100677 1.0129537 0.9488500 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 650.5598954975 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\b3lyp noeigen TS\Exo_Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000236 -0.000345 -0.000057 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) = -500.488668677 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 -0.000120707 0.000013736 0.000026660 2 1 0.000032739 0.000006637 -0.000016541 3 6 0.000045899 -0.000054496 0.000009378 4 1 -0.000004375 -0.000004862 0.000007458 5 6 0.000020165 0.000050977 0.000000648 6 1 -0.000005233 0.000003940 0.000008572 7 6 -0.000086779 -0.000006763 0.000019408 8 1 0.000023828 -0.000005018 -0.000011825 9 6 0.000005693 0.000001417 -0.000029984 10 6 0.000006880 -0.000003367 -0.000041691 11 1 -0.000005364 -0.000010323 0.000044834 12 1 -0.000012730 -0.000000714 -0.000006086 13 1 -0.000011420 -0.000000059 -0.000006603 14 1 -0.000000489 0.000009815 0.000048845 15 6 0.000095397 -0.000001923 -0.000002991 16 6 0.000029939 -0.000128512 -0.000026511 17 6 0.000077431 0.000132724 -0.000042583 18 1 -0.000017158 -0.000000390 0.000010573 19 1 -0.000017731 0.000018019 0.000026807 20 1 -0.000028532 -0.000017602 0.000036670 21 1 -0.000003092 -0.000001752 -0.000014892 22 8 -0.000008319 0.000069131 -0.000022264 23 8 -0.000016041 -0.000070614 -0.000017881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132724 RMS 0.000039871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049722 RMS 0.000012974 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 0.00057 0.00105 0.00209 0.00371 Eigenvalues --- 0.00463 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03310 0.03319 0.03726 Eigenvalues --- 0.04103 0.04285 0.04724 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06162 0.06462 Eigenvalues --- 0.08224 0.08320 0.08874 0.09330 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16192 Eigenvalues --- 0.16905 0.18890 0.23025 0.23904 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30384 Eigenvalues --- 0.30981 0.32065 0.33286 0.33983 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38801 0.38924 Eigenvalues --- 0.40707 0.40979 0.43198 Eigenvectors required to have negative eigenvalues: R11 R4 D89 D91 D95 1 -0.57069 -0.56265 -0.17116 0.16719 0.14788 D98 R23 D87 D85 D30 1 -0.14416 0.13198 -0.12041 0.11506 -0.10603 RFO step: Lambda0=2.235880457D-07 Lambda=-1.16629382D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146047 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R2 2.62022 -0.00005 0.00000 -0.00015 -0.00015 2.62007 R3 2.86325 -0.00001 0.00000 -0.00028 -0.00028 2.86297 R4 4.37626 0.00005 0.00000 0.00349 0.00349 4.37975 R5 2.05659 0.00000 0.00000 0.00003 0.00003 2.05661 R6 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66028 R7 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05656 R8 2.62010 -0.00003 0.00000 0.00048 0.00048 2.62057 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05806 R10 2.86316 -0.00001 0.00000 0.00017 0.00017 2.86333 R11 4.37836 0.00004 0.00000 -0.00658 -0.00658 4.37177 R12 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R13 2.07025 0.00002 0.00000 -0.00003 -0.00003 2.07022 R14 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R15 2.07657 0.00000 0.00000 0.00007 0.00007 2.07664 R16 2.07023 0.00002 0.00000 0.00009 0.00009 2.07031 R17 4.43515 0.00002 0.00000 0.00998 0.00999 4.44513 R18 4.43510 0.00001 0.00000 0.00979 0.00979 4.44489 R19 2.07615 0.00005 0.00000 -0.00001 -0.00001 2.07614 R20 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 R21 2.69166 0.00004 0.00000 0.00016 0.00016 2.69182 R22 2.69160 0.00003 0.00000 0.00050 0.00050 2.69210 R23 2.62519 -0.00005 0.00000 0.00003 0.00003 2.62522 R24 2.03575 0.00000 0.00000 0.00010 0.00010 2.03585 R25 2.63208 0.00002 0.00000 0.00059 0.00059 2.63266 R26 2.03580 -0.00001 0.00000 -0.00015 -0.00015 2.03565 R27 2.63229 0.00002 0.00000 -0.00049 -0.00049 2.63179 A1 2.08067 0.00000 0.00000 0.00033 0.00033 2.08101 A2 2.01634 0.00000 0.00000 0.00027 0.00027 2.01661 A3 1.73975 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A4 2.09891 0.00001 0.00000 0.00019 0.00019 2.09910 A5 1.72762 0.00000 0.00000 -0.00107 -0.00107 1.72655 A6 1.63521 0.00000 0.00000 -0.00020 -0.00020 1.63501 A7 2.09938 0.00000 0.00000 -0.00012 -0.00012 2.09925 A8 2.06744 0.00000 0.00000 0.00027 0.00026 2.06771 A9 2.09047 0.00000 0.00000 0.00002 0.00002 2.09049 A10 2.09044 0.00001 0.00000 0.00014 0.00014 2.09058 A11 2.06759 -0.00001 0.00000 -0.00048 -0.00048 2.06711 A12 2.09931 0.00000 0.00000 0.00021 0.00021 2.09952 A13 2.08075 0.00000 0.00000 -0.00005 -0.00005 2.08071 A14 2.09912 0.00000 0.00000 -0.00086 -0.00086 2.09825 A15 1.72721 0.00000 0.00000 0.00094 0.00094 1.72815 A16 2.01643 0.00000 0.00000 -0.00021 -0.00021 2.01622 A17 1.73976 -0.00001 0.00000 -0.00042 -0.00042 1.73934 A18 1.63476 0.00000 0.00000 0.00201 0.00201 1.63677 A19 1.96758 0.00000 0.00000 0.00001 0.00001 1.96758 A20 1.91048 0.00001 0.00000 0.00065 0.00065 1.91113 A21 1.87969 -0.00001 0.00000 -0.00045 -0.00045 1.87924 A22 1.94904 -0.00001 0.00000 -0.00019 -0.00020 1.94884 A23 1.90738 0.00000 0.00000 -0.00007 -0.00007 1.90731 A24 1.84430 0.00000 0.00000 0.00004 0.00004 1.84434 A25 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A26 1.87962 -0.00001 0.00000 -0.00008 -0.00008 1.87954 A27 1.91047 0.00001 0.00000 0.00065 0.00065 1.91113 A28 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90726 A29 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A30 1.84435 0.00000 0.00000 -0.00020 -0.00020 1.84414 A31 2.15588 0.00001 0.00000 -0.00010 -0.00011 2.15577 A32 2.15580 0.00001 0.00000 0.00046 0.00046 2.15626 A33 1.92068 0.00002 0.00000 0.00019 0.00019 1.92087 A34 1.91796 -0.00001 0.00000 0.00007 0.00007 1.91803 A35 1.91803 -0.00001 0.00000 -0.00027 -0.00027 1.91776 A36 1.91614 0.00000 0.00000 0.00012 0.00012 1.91626 A37 1.91619 0.00000 0.00000 -0.00015 -0.00015 1.91605 A38 1.87431 0.00000 0.00000 0.00003 0.00003 1.87434 A39 1.86402 0.00000 0.00000 0.00118 0.00118 1.86521 A40 1.54435 -0.00002 0.00000 0.00115 0.00115 1.54550 A41 1.86478 0.00000 0.00000 0.00097 0.00097 1.86575 A42 2.21863 0.00001 0.00000 -0.00088 -0.00088 2.21775 A43 1.90235 0.00001 0.00000 -0.00044 -0.00044 1.90190 A44 1.99484 -0.00002 0.00000 -0.00071 -0.00071 1.99412 A45 1.86449 0.00000 0.00000 -0.00107 -0.00107 1.86341 A46 1.54501 -0.00002 0.00000 -0.00218 -0.00218 1.54283 A47 1.86487 0.00000 0.00000 0.00043 0.00043 1.86530 A48 2.21830 0.00001 0.00000 0.00081 0.00080 2.21910 A49 1.90213 0.00002 0.00000 0.00065 0.00065 1.90278 A50 1.99462 -0.00002 0.00000 0.00036 0.00036 1.99499 A51 1.05722 -0.00001 0.00000 -0.00278 -0.00277 1.05445 A52 1.82361 0.00001 0.00000 -0.00022 -0.00022 1.82339 A53 1.82369 0.00001 0.00000 -0.00072 -0.00072 1.82297 A54 1.86544 -0.00001 0.00000 0.00013 0.00013 1.86557 A55 1.86548 -0.00002 0.00000 -0.00007 -0.00007 1.86541 D1 -0.09848 0.00001 0.00000 0.00215 0.00215 -0.09632 D2 -2.99705 0.00001 0.00000 0.00140 0.00140 -2.99566 D3 -2.78416 0.00000 0.00000 0.00013 0.00013 -2.78404 D4 0.60045 0.00000 0.00000 -0.00063 -0.00063 0.59982 D5 1.75973 0.00000 0.00000 0.00098 0.00098 1.76071 D6 -1.13884 0.00000 0.00000 0.00022 0.00022 -1.13862 D7 3.01261 -0.00001 0.00000 -0.00071 -0.00071 3.01190 D8 -1.16510 -0.00001 0.00000 -0.00100 -0.00100 -1.16610 D9 0.83198 -0.00001 0.00000 -0.00095 -0.00095 0.83103 D10 -0.56889 0.00000 0.00000 0.00126 0.00126 -0.56763 D11 1.53659 0.00000 0.00000 0.00097 0.00097 1.53756 D12 -2.74951 0.00000 0.00000 0.00102 0.00102 -2.74849 D13 1.22252 0.00000 0.00000 -0.00008 -0.00008 1.22244 D14 -2.95518 0.00000 0.00000 -0.00038 -0.00038 -2.95556 D15 -0.95810 0.00000 0.00000 -0.00033 -0.00032 -0.95842 D16 3.11376 0.00000 0.00000 -0.00022 -0.00022 3.11354 D17 0.87092 -0.00001 0.00000 -0.00006 -0.00006 0.87085 D18 -1.13556 0.00002 0.00000 0.00021 0.00021 -1.13535 D19 0.98643 0.00000 0.00000 -0.00010 -0.00010 0.98633 D20 -1.25641 0.00000 0.00000 0.00006 0.00005 -1.25636 D21 3.02029 0.00002 0.00000 0.00033 0.00033 3.02062 D22 -1.13289 0.00000 0.00000 -0.00007 -0.00007 -1.13296 D23 2.90745 -0.00001 0.00000 0.00009 0.00009 2.90754 D24 0.90097 0.00002 0.00000 0.00036 0.00036 0.90133 D25 2.89985 0.00000 0.00000 0.00075 0.00075 2.90060 D26 -0.00026 0.00000 0.00000 0.00136 0.00136 0.00109 D27 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D28 -2.90011 0.00000 0.00000 0.00062 0.00062 -2.89949 D29 2.99671 -0.00001 0.00000 0.00035 0.00034 2.99705 D30 -0.59984 0.00000 0.00000 -0.00247 -0.00247 -0.60231 D31 1.13871 0.00000 0.00000 0.00027 0.00027 1.13898 D32 0.09786 -0.00001 0.00000 0.00097 0.00097 0.09883 D33 2.78450 0.00000 0.00000 -0.00185 -0.00185 2.78265 D34 -1.76013 0.00000 0.00000 0.00089 0.00089 -1.75924 D35 0.56803 0.00000 0.00000 0.00303 0.00303 0.57106 D36 2.74867 0.00000 0.00000 0.00327 0.00327 2.75193 D37 -1.53746 0.00000 0.00000 0.00341 0.00341 -1.53405 D38 -3.01254 0.00001 0.00000 0.00036 0.00036 -3.01218 D39 -0.83191 0.00001 0.00000 0.00060 0.00060 -0.83131 D40 1.16515 0.00001 0.00000 0.00074 0.00074 1.16589 D41 -1.22266 0.00000 0.00000 0.00086 0.00086 -1.22179 D42 0.95797 0.00000 0.00000 0.00111 0.00111 0.95908 D43 2.95504 0.00000 0.00000 0.00125 0.00124 2.95628 D44 -0.98632 0.00000 0.00000 -0.00037 -0.00037 -0.98669 D45 1.25654 0.00000 0.00000 -0.00064 -0.00064 1.25590 D46 -3.02016 -0.00002 0.00000 -0.00091 -0.00091 -3.02107 D47 -3.11361 0.00000 0.00000 -0.00047 -0.00047 -3.11409 D48 -0.87075 0.00001 0.00000 -0.00075 -0.00075 -0.87150 D49 1.13573 -0.00002 0.00000 -0.00102 -0.00102 1.13471 D50 1.13304 0.00000 0.00000 -0.00064 -0.00064 1.13240 D51 -2.90729 0.00000 0.00000 -0.00091 -0.00091 -2.90820 D52 -0.90080 -0.00002 0.00000 -0.00118 -0.00118 -0.90199 D53 0.00046 0.00000 0.00000 -0.00230 -0.00230 -0.00184 D54 -2.08905 0.00001 0.00000 -0.00204 -0.00204 -2.09109 D55 2.15990 0.00001 0.00000 -0.00163 -0.00163 2.15827 D56 -2.15899 -0.00001 0.00000 -0.00302 -0.00302 -2.16201 D57 2.03469 0.00000 0.00000 -0.00275 -0.00275 2.03194 D58 0.00045 0.00000 0.00000 -0.00234 -0.00234 -0.00189 D59 2.09002 -0.00001 0.00000 -0.00291 -0.00291 2.08712 D60 0.00052 0.00000 0.00000 -0.00264 -0.00264 -0.00213 D61 -2.03372 0.00000 0.00000 -0.00223 -0.00223 -2.03595 D62 -1.77436 0.00001 0.00000 0.00522 0.00522 -1.76914 D63 0.41698 0.00001 0.00000 0.00557 0.00557 0.42254 D64 2.48909 0.00001 0.00000 0.00541 0.00541 2.49450 D65 1.77366 -0.00001 0.00000 -0.00174 -0.00174 1.77192 D66 -0.41769 -0.00001 0.00000 -0.00198 -0.00198 -0.41967 D67 -2.48984 -0.00001 0.00000 -0.00163 -0.00163 -2.49147 D68 -0.45123 -0.00001 0.00000 -0.00456 -0.00456 -0.45579 D69 1.27113 -0.00001 0.00000 -0.00577 -0.00577 1.26536 D70 0.45154 0.00001 0.00000 0.00297 0.00297 0.45451 D71 -1.27067 0.00001 0.00000 0.00333 0.00332 -1.26735 D72 2.59366 0.00000 0.00000 0.00175 0.00175 2.59540 D73 -2.59372 0.00000 0.00000 -0.00130 -0.00130 -2.59502 D74 0.48157 -0.00001 0.00000 0.00143 0.00143 0.48300 D75 1.57737 -0.00001 0.00000 -0.00162 -0.00162 1.57576 D76 -1.57733 0.00001 0.00000 0.00152 0.00152 -1.57582 D77 -0.48153 0.00001 0.00000 -0.00153 -0.00153 -0.48306 D78 -1.92721 0.00002 0.00000 -0.00085 -0.00085 -1.92805 D79 2.24117 0.00000 0.00000 -0.00121 -0.00121 2.23996 D80 0.15859 0.00000 0.00000 -0.00111 -0.00111 0.15748 D81 1.92699 -0.00002 0.00000 0.00192 0.00192 1.92892 D82 -2.24130 0.00001 0.00000 0.00189 0.00189 -2.23940 D83 -0.15876 0.00001 0.00000 0.00197 0.00197 -0.15679 D84 -0.00003 0.00000 0.00000 0.00012 0.00012 0.00009 D85 1.76697 -0.00002 0.00000 -0.00331 -0.00331 1.76366 D86 -2.00899 0.00000 0.00000 -0.00014 -0.00014 -2.00913 D87 -1.76592 0.00002 0.00000 -0.00199 -0.00199 -1.76791 D88 0.00108 -0.00001 0.00000 -0.00542 -0.00542 -0.00434 D89 2.50830 0.00001 0.00000 -0.00225 -0.00225 2.50605 D90 2.00869 0.00001 0.00000 0.00166 0.00165 2.01035 D91 -2.50749 -0.00002 0.00000 -0.00177 -0.00178 -2.50927 D92 -0.00027 0.00000 0.00000 0.00140 0.00140 0.00113 D93 1.90935 0.00001 0.00000 0.00151 0.00151 1.91086 D94 -0.09889 0.00000 0.00000 -0.00016 -0.00016 -0.09905 D95 -2.69648 -0.00002 0.00000 0.00306 0.00306 -2.69342 D96 -1.90940 -0.00001 0.00000 -0.00136 -0.00136 -1.91076 D97 0.09932 0.00000 0.00000 -0.00207 -0.00207 0.09724 D98 2.69570 0.00002 0.00000 0.00081 0.00081 2.69651 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007707 0.001800 NO RMS Displacement 0.001460 0.001200 NO Predicted change in Energy=-4.713520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176917 -1.365145 0.118197 2 1 0 -1.074321 -2.445339 0.024878 3 6 0 -2.118405 -0.704980 -0.656474 4 1 0 -2.683904 -1.246246 -1.412559 5 6 0 -2.118313 0.702781 -0.658022 6 1 0 -2.683711 1.242530 -1.415230 7 6 0 -1.175406 1.363921 0.114563 8 1 0 -1.073412 2.444071 0.019896 9 6 0 -0.730070 0.779813 1.439838 10 6 0 -0.729559 -0.778342 1.441381 11 1 0 0.252363 1.184761 1.706284 12 1 0 -1.418333 -1.140610 2.217239 13 1 0 -1.420696 1.143203 2.213471 14 1 0 0.253665 -1.182192 1.706777 15 6 0 2.432044 0.001611 0.334782 16 6 0 0.739087 0.694329 -0.998263 17 6 0 0.740677 -0.694878 -0.997665 18 1 0 2.265611 0.002203 1.420747 19 1 0 0.460108 1.343025 -1.811892 20 1 0 0.459972 -1.346014 -1.808607 21 1 0 3.508600 0.001849 0.118790 22 8 0 1.822553 1.148790 -0.249650 23 8 0 1.823651 -1.147217 -0.247912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089062 0.000000 3 C 1.386482 2.140841 0.000000 4 H 2.151363 2.468767 1.088312 0.000000 5 C 2.401054 3.386286 1.407762 2.165161 0.000000 6 H 3.379614 4.273690 2.165197 2.488777 1.088286 7 C 2.729068 3.811656 2.400853 3.379443 1.386747 8 H 3.811889 4.889413 3.386150 4.273647 2.140908 9 C 2.558760 3.538676 2.920036 4.007312 2.516778 10 C 1.515018 2.214547 2.516996 3.490469 2.920592 11 H 3.326691 4.214836 3.843733 4.925306 3.382654 12 H 2.124777 2.574318 2.989666 3.845552 3.486429 13 H 3.277409 4.217529 3.484131 4.522528 2.987661 14 H 2.145605 2.487544 3.382219 4.285286 3.843394 15 C 3.865168 4.286980 4.710461 5.548267 4.709888 16 C 3.026381 3.767331 3.200023 3.956556 2.877598 17 C 2.317664 2.721015 2.879385 3.493408 3.200411 18 H 3.926483 4.369675 4.902505 5.838146 4.902131 19 H 3.706653 4.481060 3.489705 4.092505 2.896478 20 H 2.528308 2.631395 2.895921 3.170294 3.488403 21 H 4.880854 5.196221 5.723969 6.499991 5.723364 22 O 3.930902 4.624392 4.374142 5.234186 3.986993 23 O 3.030666 3.187127 3.987769 4.656637 4.373759 6 7 8 9 10 6 H 0.000000 7 C 2.151740 0.000000 8 H 2.469080 1.089077 0.000000 9 C 3.490306 1.515210 2.214469 0.000000 10 C 4.007850 2.559007 3.538757 1.558157 0.000000 11 H 4.285757 2.145739 2.487457 1.095513 2.210909 12 H 4.524972 3.279167 4.218676 2.183136 1.098910 13 H 3.843507 2.124688 2.573837 1.098875 2.183147 14 H 4.924874 3.325670 4.213844 2.210985 1.095563 15 C 5.547375 3.862393 4.284038 3.438853 3.439276 16 C 3.491408 2.313443 2.717241 2.847818 3.205861 17 C 3.956557 3.024414 3.765548 3.206124 2.849123 18 H 5.837548 3.924410 4.367400 3.095020 3.095274 19 H 3.170337 2.527167 2.630482 3.508202 4.061932 20 H 4.091215 3.703619 4.478776 4.060509 3.507086 21 H 6.499017 4.878029 5.193174 4.507407 4.507764 22 O 4.655510 3.027654 3.183869 3.083244 3.617554 23 O 5.233530 3.928301 4.621910 3.617104 3.083612 11 12 13 14 15 11 H 0.000000 12 H 2.908547 0.000000 13 H 1.748740 2.283817 0.000000 14 H 2.366953 1.748678 2.909929 0.000000 15 C 2.834055 4.435506 4.435798 2.833566 0.000000 16 C 2.791415 4.284964 3.896330 3.327794 2.263398 17 C 3.329088 3.898154 4.285029 2.790817 2.263014 18 H 2.352264 3.938510 3.939436 2.352133 1.098645 19 H 3.527856 5.092237 4.447573 4.335940 3.208759 20 H 4.336171 4.447208 5.090209 3.525242 3.209249 21 H 3.810840 5.475707 5.476161 3.810284 1.098010 22 O 2.508479 4.672283 4.072550 3.423813 1.424451 23 O 3.424318 4.072772 4.672282 2.507368 1.424598 16 17 18 19 20 16 C 0.000000 17 C 1.389208 0.000000 18 H 2.942946 2.942799 0.000000 19 H 1.077324 2.212405 3.937970 0.000000 20 H 2.213044 1.077219 3.937862 2.689041 0.000000 21 H 3.065541 3.064849 1.800032 3.849622 3.850420 22 O 1.393146 2.264750 2.073931 2.081966 3.242070 23 O 2.265082 1.392685 2.073866 3.241387 2.082045 21 22 23 21 H 0.000000 22 O 2.072191 0.000000 23 O 2.072167 2.296008 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 1.195807 1.364616 0.076591 2 1 0 1.090861 2.444660 -0.015859 3 6 0 2.110121 0.701845 -0.727833 4 1 0 2.650116 1.240835 -1.503924 5 6 0 2.109007 -0.705915 -0.725921 6 1 0 2.648118 -1.247939 -1.500476 7 6 0 1.192294 -1.364448 0.079710 8 1 0 1.086414 -2.444746 -0.008803 9 6 0 0.792406 -0.776777 1.417840 10 6 0 0.793021 0.781377 1.415574 11 1 0 -0.180739 -1.180318 1.718329 12 1 0 1.507873 1.144998 2.166820 13 1 0 1.508533 -1.138819 2.168582 14 1 0 -0.180393 1.186629 1.713055 15 6 0 -2.404712 0.001177 0.418374 16 6 0 -0.758254 -0.696085 -0.969420 17 6 0 -0.758865 0.693120 -0.972178 18 1 0 -2.201672 0.003096 1.498092 19 1 0 -0.507379 -1.346972 -1.790417 20 1 0 -0.505279 1.342066 -1.793741 21 1 0 -3.487953 0.001244 0.238889 22 8 0 -1.816112 -1.147889 -0.183504 23 8 0 -1.815569 1.148115 -0.187367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100681 1.0126459 0.9485784 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 650.5160292913 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\b3lyp noeigen TS\Exo_Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000999 -0.000198 0.000234 Ang= 0.12 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) = -500.488668719 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000074614 -0.000009931 -0.000014775 2 1 -0.000019817 -0.000003496 0.000006072 3 6 -0.000056913 0.000018498 -0.000018420 4 1 -0.000002199 0.000002652 0.000001741 5 6 0.000055215 -0.000001213 0.000009566 6 1 0.000002502 0.000001161 -0.000003494 7 6 -0.000061489 -0.000026030 0.000019883 8 1 0.000017897 -0.000003543 -0.000016667 9 6 -0.000004396 0.000010404 -0.000010836 10 6 -0.000007699 -0.000000350 0.000033400 11 1 0.000021572 0.000007954 -0.000004990 12 1 0.000004965 0.000003741 -0.000000791 13 1 0.000001793 -0.000000940 0.000003247 14 1 0.000001707 -0.000004987 -0.000018407 15 6 -0.000042957 0.000007119 -0.000038081 16 6 0.000101675 0.000016043 -0.000021993 17 6 -0.000097390 -0.000031076 0.000044092 18 1 -0.000014912 -0.000000093 0.000003286 19 1 -0.000022832 0.000004210 0.000021776 20 1 0.000024865 -0.000004431 -0.000020301 21 1 -0.000000677 0.000007406 -0.000004728 22 8 -0.000008682 -0.000046985 0.000023185 23 8 0.000033156 0.000053887 0.000007234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101675 RMS 0.000028830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048807 RMS 0.000009071 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 --- -0.03913 0.00071 0.00122 0.00214 0.00375 Eigenvalues --- 0.00509 0.01368 0.01411 0.01473 0.01492 Eigenvalues --- 0.01795 0.01980 0.02293 0.02353 0.02514 Eigenvalues --- 0.02901 0.03109 0.03312 0.03324 0.03727 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05466 0.06152 0.06462 Eigenvalues --- 0.08224 0.08328 0.08875 0.09337 0.11185 Eigenvalues --- 0.11770 0.12152 0.12714 0.15479 0.16199 Eigenvalues --- 0.16906 0.18889 0.23008 0.23907 0.25519 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32066 0.33287 0.33982 0.35162 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40717 0.40978 0.43200 Eigenvectors required to have negative eigenvalues: R11 R4 D89 D91 D95 1 0.57085 0.55923 0.17398 -0.16899 -0.15045 D98 R23 D87 D85 D30 1 0.14567 -0.13136 0.11936 -0.11307 0.10733 RFO step: Lambda0=5.435982092D-09 Lambda=-7.15559054D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080888 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R2 2.62007 0.00004 0.00000 0.00040 0.00040 2.62047 R3 2.86297 0.00001 0.00000 0.00028 0.00028 2.86325 R4 4.37975 -0.00002 0.00000 -0.00608 -0.00608 4.37367 R5 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R6 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R7 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R8 2.62057 -0.00003 0.00000 -0.00040 -0.00040 2.62017 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R10 2.86333 -0.00001 0.00000 -0.00028 -0.00028 2.86305 R11 4.37177 0.00000 0.00000 0.00594 0.00594 4.37771 R12 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R13 2.07022 0.00001 0.00000 0.00009 0.00009 2.07031 R14 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R15 2.07664 0.00000 0.00000 -0.00006 -0.00006 2.07658 R16 2.07031 0.00000 0.00000 -0.00006 -0.00006 2.07025 R17 4.44513 -0.00001 0.00000 0.00107 0.00107 4.44620 R18 4.44489 0.00000 0.00000 0.00088 0.00088 4.44577 R19 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 R20 2.07494 0.00000 0.00000 0.00002 0.00002 2.07496 R21 2.69182 -0.00005 0.00000 0.00012 0.00012 2.69194 R22 2.69210 -0.00004 0.00000 -0.00029 -0.00029 2.69181 R23 2.62522 0.00000 0.00000 0.00001 0.00001 2.62523 R24 2.03585 -0.00001 0.00000 -0.00016 -0.00016 2.03569 R25 2.63266 -0.00003 0.00000 -0.00070 -0.00070 2.63196 R26 2.03565 0.00001 0.00000 0.00015 0.00015 2.03580 R27 2.63179 -0.00001 0.00000 0.00066 0.00066 2.63245 A1 2.08101 0.00000 0.00000 -0.00026 -0.00026 2.08074 A2 2.01661 0.00000 0.00000 -0.00028 -0.00028 2.01633 A3 1.73924 0.00001 0.00000 0.00006 0.00006 1.73930 A4 2.09910 0.00000 0.00000 -0.00059 -0.00059 2.09852 A5 1.72655 0.00000 0.00000 0.00119 0.00119 1.72774 A6 1.63501 0.00000 0.00000 0.00129 0.00129 1.63630 A7 2.09925 0.00001 0.00000 0.00020 0.00020 2.09945 A8 2.06771 -0.00002 0.00000 -0.00047 -0.00047 2.06724 A9 2.09049 0.00001 0.00000 0.00008 0.00008 2.09057 A10 2.09058 -0.00001 0.00000 -0.00006 -0.00006 2.09052 A11 2.06711 0.00002 0.00000 0.00045 0.00045 2.06756 A12 2.09952 -0.00001 0.00000 -0.00020 -0.00020 2.09932 A13 2.08071 0.00000 0.00000 0.00024 0.00023 2.08094 A14 2.09825 0.00001 0.00000 0.00065 0.00065 2.09890 A15 1.72815 0.00000 0.00000 -0.00125 -0.00125 1.72690 A16 2.01622 0.00000 0.00000 0.00033 0.00032 2.01654 A17 1.73934 -0.00001 0.00000 -0.00025 -0.00025 1.73910 A18 1.63677 0.00000 0.00000 -0.00122 -0.00122 1.63555 A19 1.96758 0.00000 0.00000 -0.00008 -0.00008 1.96750 A20 1.91113 0.00000 0.00000 0.00006 0.00006 1.91119 A21 1.87924 0.00000 0.00000 0.00020 0.00020 1.87943 A22 1.94884 0.00000 0.00000 0.00005 0.00005 1.94889 A23 1.90731 0.00000 0.00000 -0.00007 -0.00007 1.90725 A24 1.84434 0.00000 0.00000 -0.00015 -0.00015 1.84419 A25 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A26 1.87954 0.00000 0.00000 -0.00018 -0.00018 1.87936 A27 1.91113 -0.00001 0.00000 -0.00003 -0.00003 1.91110 A28 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A29 1.94890 0.00000 0.00000 -0.00001 -0.00001 1.94888 A30 1.84414 0.00000 0.00000 0.00014 0.00014 1.84429 A31 2.15577 0.00000 0.00000 0.00027 0.00027 2.15604 A32 2.15626 -0.00001 0.00000 -0.00019 -0.00019 2.15607 A33 1.92087 0.00000 0.00000 0.00000 0.00000 1.92088 A34 1.91803 0.00000 0.00000 -0.00023 -0.00023 1.91781 A35 1.91776 0.00000 0.00000 0.00021 0.00021 1.91797 A36 1.91626 -0.00001 0.00000 -0.00017 -0.00017 1.91609 A37 1.91605 0.00000 0.00000 0.00016 0.00016 1.91621 A38 1.87434 0.00001 0.00000 0.00003 0.00003 1.87437 A39 1.86521 -0.00001 0.00000 -0.00139 -0.00139 1.86382 A40 1.54550 -0.00001 0.00000 -0.00216 -0.00216 1.54334 A41 1.86575 0.00000 0.00000 -0.00037 -0.00037 1.86538 A42 2.21775 0.00000 0.00000 0.00112 0.00111 2.21886 A43 1.90190 0.00000 0.00000 0.00068 0.00068 1.90259 A44 1.99412 0.00000 0.00000 0.00067 0.00066 1.99479 A45 1.86341 0.00001 0.00000 0.00138 0.00138 1.86479 A46 1.54283 0.00000 0.00000 0.00198 0.00198 1.54481 A47 1.86530 0.00001 0.00000 0.00041 0.00041 1.86571 A48 2.21910 0.00000 0.00000 -0.00096 -0.00096 2.21814 A49 1.90278 -0.00002 0.00000 -0.00072 -0.00072 1.90206 A50 1.99499 0.00001 0.00000 -0.00068 -0.00068 1.99430 A51 1.05445 0.00001 0.00000 -0.00023 -0.00023 1.05422 A52 1.82339 0.00000 0.00000 -0.00041 -0.00041 1.82298 A53 1.82297 0.00000 0.00000 0.00002 0.00002 1.82299 A54 1.86557 0.00000 0.00000 -0.00010 -0.00010 1.86547 A55 1.86541 0.00001 0.00000 0.00017 0.00017 1.86557 D1 -0.09632 -0.00001 0.00000 -0.00183 -0.00183 -0.09816 D2 -2.99566 0.00000 0.00000 -0.00096 -0.00096 -2.99662 D3 -2.78404 0.00000 0.00000 0.00102 0.00102 -2.78302 D4 0.59982 0.00000 0.00000 0.00189 0.00189 0.60171 D5 1.76071 0.00000 0.00000 -0.00109 -0.00109 1.75962 D6 -1.13862 0.00001 0.00000 -0.00022 -0.00022 -1.13884 D7 3.01190 0.00001 0.00000 0.00033 0.00033 3.01222 D8 -1.16610 0.00001 0.00000 0.00027 0.00027 -1.16583 D9 0.83103 0.00001 0.00000 0.00033 0.00033 0.83136 D10 -0.56763 0.00000 0.00000 -0.00242 -0.00242 -0.57005 D11 1.53756 0.00000 0.00000 -0.00248 -0.00248 1.53509 D12 -2.74849 0.00000 0.00000 -0.00242 -0.00242 -2.75091 D13 1.22244 0.00000 0.00000 -0.00035 -0.00035 1.22209 D14 -2.95556 0.00000 0.00000 -0.00040 -0.00040 -2.95596 D15 -0.95842 0.00000 0.00000 -0.00034 -0.00034 -0.95877 D16 3.11354 0.00000 0.00000 0.00035 0.00035 3.11389 D17 0.87085 0.00000 0.00000 0.00037 0.00037 0.87122 D18 -1.13535 -0.00001 0.00000 0.00040 0.00040 -1.13495 D19 0.98633 0.00000 0.00000 0.00025 0.00025 0.98658 D20 -1.25636 0.00000 0.00000 0.00027 0.00027 -1.25609 D21 3.02062 -0.00001 0.00000 0.00030 0.00030 3.02093 D22 -1.13296 0.00001 0.00000 0.00036 0.00036 -1.13260 D23 2.90754 0.00000 0.00000 0.00038 0.00038 2.90792 D24 0.90133 -0.00001 0.00000 0.00041 0.00041 0.90175 D25 2.90060 -0.00001 0.00000 -0.00092 -0.00092 2.89968 D26 0.00109 -0.00001 0.00000 -0.00174 -0.00174 -0.00065 D27 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D28 -2.89949 -0.00001 0.00000 -0.00089 -0.00089 -2.90038 D29 2.99705 0.00000 0.00000 -0.00117 -0.00117 2.99588 D30 -0.60231 0.00001 0.00000 0.00189 0.00189 -0.60043 D31 1.13898 0.00001 0.00000 -0.00016 -0.00016 1.13882 D32 0.09883 -0.00001 0.00000 -0.00201 -0.00201 0.09681 D33 2.78265 0.00000 0.00000 0.00104 0.00104 2.78369 D34 -1.75924 0.00000 0.00000 -0.00101 -0.00101 -1.76025 D35 0.57106 0.00000 0.00000 -0.00242 -0.00242 0.56864 D36 2.75193 0.00000 0.00000 -0.00237 -0.00237 2.74956 D37 -1.53405 0.00000 0.00000 -0.00241 -0.00241 -1.53646 D38 -3.01218 0.00001 0.00000 0.00050 0.00050 -3.01168 D39 -0.83131 0.00001 0.00000 0.00055 0.00055 -0.83076 D40 1.16589 0.00001 0.00000 0.00050 0.00050 1.16640 D41 -1.22179 0.00000 0.00000 -0.00033 -0.00033 -1.22212 D42 0.95908 0.00000 0.00000 -0.00029 -0.00029 0.95879 D43 2.95628 0.00000 0.00000 -0.00033 -0.00033 2.95595 D44 -0.98669 0.00000 0.00000 0.00020 0.00020 -0.98649 D45 1.25590 0.00000 0.00000 0.00031 0.00031 1.25621 D46 -3.02107 0.00000 0.00000 0.00027 0.00027 -3.02080 D47 -3.11409 0.00000 0.00000 0.00040 0.00040 -3.11369 D48 -0.87150 0.00000 0.00000 0.00051 0.00051 -0.87099 D49 1.13471 0.00000 0.00000 0.00047 0.00047 1.13518 D50 1.13240 0.00001 0.00000 0.00037 0.00037 1.13278 D51 -2.90820 0.00001 0.00000 0.00049 0.00049 -2.90771 D52 -0.90199 0.00001 0.00000 0.00045 0.00045 -0.90154 D53 -0.00184 0.00000 0.00000 0.00254 0.00254 0.00070 D54 -2.09109 0.00000 0.00000 0.00272 0.00272 -2.08837 D55 2.15827 -0.00001 0.00000 0.00253 0.00253 2.16080 D56 -2.16201 0.00000 0.00000 0.00249 0.00249 -2.15952 D57 2.03194 0.00000 0.00000 0.00267 0.00267 2.03460 D58 -0.00189 0.00000 0.00000 0.00248 0.00248 0.00059 D59 2.08712 0.00000 0.00000 0.00269 0.00269 2.08980 D60 -0.00213 0.00000 0.00000 0.00286 0.00286 0.00074 D61 -2.03595 0.00000 0.00000 0.00268 0.00268 -2.03327 D62 -1.76914 0.00000 0.00000 -0.00173 -0.00173 -1.77087 D63 0.42254 0.00000 0.00000 -0.00176 -0.00176 0.42079 D64 2.49450 0.00000 0.00000 -0.00190 -0.00190 2.49259 D65 1.77192 0.00000 0.00000 -0.00209 -0.00209 1.76983 D66 -0.41967 0.00000 0.00000 -0.00212 -0.00212 -0.42179 D67 -2.49147 0.00000 0.00000 -0.00224 -0.00224 -2.49371 D68 -0.45579 0.00000 0.00000 0.00070 0.00070 -0.45508 D69 1.26536 0.00000 0.00000 0.00090 0.00090 1.26627 D70 0.45451 0.00000 0.00000 0.00103 0.00103 0.45554 D71 -1.26735 0.00000 0.00000 0.00156 0.00156 -1.26579 D72 2.59540 -0.00001 0.00000 -0.00013 -0.00013 2.59528 D73 -2.59502 0.00000 0.00000 -0.00043 -0.00043 -2.59545 D74 0.48300 0.00000 0.00000 0.00023 0.00023 0.48322 D75 1.57576 0.00000 0.00000 -0.00008 -0.00008 1.57568 D76 -1.57582 -0.00001 0.00000 0.00020 0.00020 -1.57561 D77 -0.48306 -0.00001 0.00000 -0.00010 -0.00010 -0.48316 D78 -1.92805 -0.00001 0.00000 -0.00100 -0.00100 -1.92905 D79 2.23996 0.00000 0.00000 -0.00075 -0.00075 2.23921 D80 0.15748 0.00000 0.00000 -0.00086 -0.00086 0.15662 D81 1.92892 0.00000 0.00000 -0.00036 -0.00036 1.92855 D82 -2.23940 0.00000 0.00000 -0.00013 -0.00013 -2.23953 D83 -0.15679 0.00000 0.00000 -0.00022 -0.00023 -0.15701 D84 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D85 1.76366 0.00001 0.00000 0.00325 0.00325 1.76691 D86 -2.00913 -0.00001 0.00000 -0.00095 -0.00095 -2.01008 D87 -1.76791 0.00001 0.00000 0.00341 0.00341 -1.76450 D88 -0.00434 0.00002 0.00000 0.00676 0.00676 0.00242 D89 2.50605 0.00000 0.00000 0.00256 0.00257 2.50862 D90 2.01035 0.00000 0.00000 -0.00092 -0.00092 2.00942 D91 -2.50927 0.00001 0.00000 0.00243 0.00243 -2.50684 D92 0.00113 -0.00001 0.00000 -0.00177 -0.00177 -0.00064 D93 1.91086 0.00001 0.00000 0.00014 0.00014 1.91100 D94 -0.09905 0.00001 0.00000 0.00161 0.00161 -0.09743 D95 -2.69342 0.00000 0.00000 -0.00229 -0.00229 -2.69571 D96 -1.91076 0.00000 0.00000 -0.00026 -0.00026 -1.91102 D97 0.09724 0.00001 0.00000 0.00122 0.00122 0.09846 D98 2.69651 -0.00001 0.00000 -0.00250 -0.00250 2.69402 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003261 0.001800 NO RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-3.550630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175232 -1.364535 0.117322 2 1 0 -1.072632 -2.444777 0.024402 3 6 0 -2.118040 -0.705078 -0.656724 4 1 0 -2.683208 -1.246469 -1.412937 5 6 0 -2.118623 0.702676 -0.657880 6 1 0 -2.684221 1.242314 -1.415046 7 6 0 -1.177132 1.364497 0.115471 8 1 0 -1.075000 2.444575 0.020271 9 6 0 -0.730194 0.780357 1.440021 10 6 0 -0.729620 -0.777813 1.441297 11 1 0 0.252559 1.185362 1.705399 12 1 0 -1.419519 -1.140261 2.216029 13 1 0 -1.419813 1.143529 2.214692 14 1 0 0.253247 -1.181640 1.707915 15 6 0 2.432161 0.000794 0.334659 16 6 0 0.739974 0.693742 -0.998689 17 6 0 0.739746 -0.695469 -0.997069 18 1 0 2.266062 0.001915 1.420677 19 1 0 0.459309 1.343113 -1.811085 20 1 0 0.460664 -1.346059 -1.809118 21 1 0 3.508659 0.000880 0.118331 22 8 0 1.822817 1.148111 -0.249813 23 8 0 1.823318 -1.147845 -0.247558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089075 0.000000 3 C 1.386693 2.140879 0.000000 4 H 2.151657 2.468976 1.088292 0.000000 5 C 2.400893 3.386158 1.407754 2.165187 0.000000 6 H 3.379477 4.273625 2.165167 2.488784 1.088307 7 C 2.729034 3.811796 2.400986 3.379562 1.386536 8 H 3.811664 4.889355 3.386232 4.273667 2.140852 9 C 2.558935 3.538747 2.920440 4.007700 2.516934 10 C 1.515164 2.214502 2.516882 3.490387 2.920226 11 H 3.326041 4.214237 3.843583 4.925094 3.382392 12 H 2.124746 2.573969 2.988314 3.844162 3.484898 13 H 3.278592 4.218275 3.485670 4.524152 2.989039 14 H 2.145690 2.487505 3.382548 4.285638 3.843618 15 C 3.863242 4.284933 4.710141 5.547681 4.710350 16 C 3.024896 3.765973 3.200294 3.956539 2.878855 17 C 2.314445 2.718124 2.877997 3.491871 3.200020 18 H 3.925356 4.368382 4.902630 5.838074 4.902746 19 H 3.704299 4.479282 3.488605 4.091439 2.895820 20 H 2.527384 2.630585 2.896306 3.170302 3.489324 21 H 4.878852 5.194063 5.723533 6.499222 5.723751 22 O 3.928928 4.622518 4.373813 5.233654 3.987465 23 O 3.028431 3.184733 3.987200 4.655815 4.373979 6 7 8 9 10 6 H 0.000000 7 C 2.151448 0.000000 8 H 2.468838 1.089065 0.000000 9 C 3.490420 1.515060 2.214544 0.000000 10 C 4.007502 2.558823 3.538698 1.558170 0.000000 11 H 4.285452 2.145689 2.487506 1.095563 2.210991 12 H 4.523366 3.277943 4.217949 2.183147 1.098880 13 H 3.844930 2.124724 2.574316 1.098902 2.183131 14 H 4.925156 3.326362 4.214478 2.210963 1.095532 15 C 5.547991 3.864547 4.286150 3.439481 3.439148 16 C 3.492764 2.316584 2.719895 2.848894 3.206043 17 C 3.956420 3.025827 3.766718 3.205962 2.848060 18 H 5.838254 3.926293 4.369258 3.095786 3.095563 19 H 3.169982 2.527847 2.630815 3.507321 4.060772 20 H 4.092099 3.705878 4.480384 4.061611 3.507831 21 H 6.499552 4.880174 5.195305 4.508029 4.507728 22 O 4.656183 3.029843 3.186080 3.083609 3.617178 23 O 5.233909 3.930185 4.623577 3.617500 3.083286 11 12 13 14 15 11 H 0.000000 12 H 2.909486 0.000000 13 H 1.748702 2.283790 0.000000 14 H 2.367004 1.748724 2.909015 0.000000 15 C 2.834218 4.435876 4.435997 2.834016 0.000000 16 C 2.791300 4.285018 3.897795 3.328613 2.263070 17 C 3.328395 3.896698 4.284976 2.791054 2.263306 18 H 2.352829 3.939626 3.939469 2.352601 1.098647 19 H 3.526087 5.090657 4.447226 4.335920 3.209078 20 H 4.336269 4.447386 5.091689 3.526978 3.208830 21 H 3.811033 5.476265 5.476333 3.810884 1.098020 22 O 2.507977 4.672233 4.072893 3.424031 1.424515 23 O 3.424205 4.072506 4.672363 2.508015 1.424443 16 17 18 19 20 16 C 0.000000 17 C 1.389212 0.000000 18 H 2.942940 2.943039 0.000000 19 H 1.077240 2.212936 3.937950 0.000000 20 H 2.212599 1.077301 3.938028 2.689173 0.000000 21 H 3.064867 3.065274 1.800043 3.850036 3.849621 22 O 1.392773 2.265000 2.073829 2.082007 3.241570 23 O 2.264790 1.393033 2.073880 3.241915 2.081966 21 22 23 21 H 0.000000 22 O 2.072133 0.000000 23 O 2.072153 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 1.193217 1.364478 0.078856 2 1 0 1.087596 2.444710 -0.010738 3 6 0 2.109289 0.704824 -0.726493 4 1 0 2.648606 1.246045 -1.501473 5 6 0 2.109754 -0.702930 -0.727413 6 1 0 2.649409 -1.242738 -1.503165 7 6 0 1.194902 -1.364554 0.077435 8 1 0 1.089550 -2.444643 -0.014062 9 6 0 0.793017 -0.780149 1.416228 10 6 0 0.792574 0.778021 1.417242 11 1 0 -0.180227 -1.185046 1.714743 12 1 0 1.508282 1.140565 2.168148 13 1 0 1.508405 -1.143225 2.167216 14 1 0 -0.180698 1.181957 1.716852 15 6 0 -2.404845 -0.000589 0.418237 16 6 0 -0.758728 -0.693879 -0.971415 17 6 0 -0.758367 0.695331 -0.970056 18 1 0 -2.202136 -0.001526 1.498020 19 1 0 -0.505716 -1.343414 -1.792716 20 1 0 -0.506854 1.345759 -1.791191 21 1 0 -3.488040 -0.000647 0.238415 22 8 0 -1.815667 -1.148048 -0.186288 23 8 0 -1.815964 1.147908 -0.184433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100939 1.0126366 0.9485733 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 650.5174665100 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\b3lyp noeigen TS\Exo_Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001163 -0.000006 -0.000275 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) = -500.488668861 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000030882 0.000014698 0.000007445 2 1 0.000008781 0.000001738 -0.000007207 3 6 0.000032938 0.000002365 0.000010227 4 1 0.000001859 -0.000000487 -0.000002576 5 6 -0.000040387 -0.000015086 -0.000013551 6 1 -0.000001127 -0.000001953 0.000000932 7 6 0.000056030 0.000011187 -0.000009391 8 1 -0.000016284 0.000002883 0.000006038 9 6 -0.000005001 -0.000001919 0.000026900 10 6 -0.000001926 -0.000005366 -0.000004597 11 1 0.000002212 0.000002093 -0.000022205 12 1 0.000000480 0.000000184 0.000001507 13 1 0.000005829 -0.000001986 0.000001306 14 1 0.000014475 -0.000003480 -0.000008105 15 6 -0.000022503 -0.000005683 -0.000014363 16 6 -0.000069281 0.000026033 0.000028535 17 6 0.000058682 -0.000015717 -0.000013197 18 1 -0.000012681 -0.000000760 0.000004452 19 1 0.000016960 0.000000662 -0.000015934 20 1 -0.000011637 0.000001394 0.000009904 21 1 -0.000000109 -0.000004884 -0.000000562 22 8 0.000019298 -0.000027892 0.000000197 23 8 -0.000005726 0.000021975 0.000014243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069281 RMS 0.000018519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029281 RMS 0.000005574 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 --- -0.03895 0.00100 0.00111 0.00219 0.00478 Eigenvalues --- 0.00520 0.01369 0.01407 0.01470 0.01492 Eigenvalues --- 0.01791 0.01988 0.02301 0.02351 0.02528 Eigenvalues --- 0.02900 0.03115 0.03311 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04725 0.04993 0.05274 Eigenvalues --- 0.05288 0.05447 0.05459 0.06147 0.06462 Eigenvalues --- 0.08225 0.08329 0.08877 0.09344 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15487 0.16205 Eigenvalues --- 0.16908 0.18901 0.23029 0.23914 0.25532 Eigenvalues --- 0.26021 0.27568 0.28227 0.29804 0.30385 Eigenvalues --- 0.30980 0.32067 0.33292 0.33989 0.35162 Eigenvalues --- 0.35184 0.36042 0.36146 0.38808 0.38924 Eigenvalues --- 0.40747 0.40982 0.43201 Eigenvectors required to have negative eigenvalues: R11 R4 D89 D91 D95 1 -0.56522 -0.56466 -0.17176 0.17119 0.15001 D98 R23 D87 D85 D30 1 -0.14961 0.13121 -0.11589 0.11525 -0.10621 RFO step: Lambda0=5.165543396D-09 Lambda=-2.69022179D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056012 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R2 2.62047 -0.00002 0.00000 -0.00017 -0.00017 2.62030 R3 2.86325 -0.00001 0.00000 -0.00008 -0.00008 2.86316 R4 4.37367 0.00000 0.00000 0.00230 0.00230 4.37597 R5 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R7 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R8 2.62017 0.00003 0.00000 0.00013 0.00013 2.62030 R9 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R10 2.86305 0.00001 0.00000 0.00011 0.00011 2.86316 R11 4.37771 -0.00001 0.00000 -0.00191 -0.00191 4.37580 R12 2.94451 0.00000 0.00000 0.00001 0.00001 2.94453 R13 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R14 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07660 R15 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R16 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R17 4.44620 0.00000 0.00000 -0.00458 -0.00458 4.44162 R18 4.44577 -0.00001 0.00000 -0.00429 -0.00429 4.44148 R19 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R20 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R21 2.69194 -0.00001 0.00000 -0.00015 -0.00015 2.69179 R22 2.69181 -0.00002 0.00000 -0.00001 -0.00001 2.69180 R23 2.62523 0.00001 0.00000 0.00001 0.00001 2.62524 R24 2.03569 0.00001 0.00000 0.00006 0.00006 2.03575 R25 2.63196 0.00000 0.00000 0.00024 0.00024 2.63220 R26 2.03580 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R27 2.63245 -0.00001 0.00000 -0.00025 -0.00025 2.63220 A1 2.08074 0.00000 0.00000 0.00007 0.00007 2.08082 A2 2.01633 0.00000 0.00000 0.00010 0.00010 2.01643 A3 1.73930 -0.00001 0.00000 -0.00001 -0.00001 1.73929 A4 2.09852 0.00001 0.00000 0.00027 0.00027 2.09878 A5 1.72774 0.00000 0.00000 -0.00040 -0.00040 1.72735 A6 1.63630 0.00000 0.00000 -0.00058 -0.00058 1.63572 A7 2.09945 -0.00001 0.00000 -0.00007 -0.00007 2.09938 A8 2.06724 0.00001 0.00000 0.00018 0.00018 2.06742 A9 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A10 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A11 2.06756 -0.00001 0.00000 -0.00015 -0.00015 2.06741 A12 2.09932 0.00001 0.00000 0.00007 0.00007 2.09939 A13 2.08094 0.00000 0.00000 -0.00012 -0.00012 2.08082 A14 2.09890 0.00000 0.00000 -0.00015 -0.00015 2.09876 A15 1.72690 0.00000 0.00000 0.00047 0.00047 1.72737 A16 2.01654 0.00000 0.00000 -0.00012 -0.00012 2.01643 A17 1.73910 0.00001 0.00000 0.00015 0.00015 1.73924 A18 1.63555 0.00000 0.00000 0.00024 0.00024 1.63579 A19 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A20 1.91119 0.00000 0.00000 -0.00018 -0.00018 1.91101 A21 1.87943 0.00000 0.00000 0.00002 0.00002 1.87945 A22 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A23 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A24 1.84419 0.00000 0.00000 0.00009 0.00009 1.84428 A25 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A26 1.87936 0.00000 0.00000 0.00012 0.00012 1.87948 A27 1.91110 0.00000 0.00000 -0.00012 -0.00012 1.91099 A28 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A29 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A30 1.84429 0.00000 0.00000 -0.00001 -0.00001 1.84427 A31 2.15604 0.00000 0.00000 -0.00032 -0.00032 2.15572 A32 2.15607 0.00000 0.00000 -0.00027 -0.00027 2.15580 A33 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A34 1.91781 0.00000 0.00000 0.00009 0.00009 1.91789 A35 1.91797 0.00000 0.00000 -0.00007 -0.00007 1.91789 A36 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A37 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A38 1.87437 0.00000 0.00000 -0.00004 -0.00004 1.87432 A39 1.86382 0.00001 0.00000 0.00049 0.00049 1.86431 A40 1.54334 0.00000 0.00000 0.00083 0.00083 1.54418 A41 1.86538 0.00001 0.00000 0.00013 0.00013 1.86552 A42 2.21886 0.00000 0.00000 -0.00035 -0.00035 2.21852 A43 1.90259 -0.00001 0.00000 -0.00030 -0.00030 1.90228 A44 1.99479 0.00000 0.00000 -0.00026 -0.00026 1.99453 A45 1.86479 -0.00001 0.00000 -0.00051 -0.00051 1.86429 A46 1.54481 0.00000 0.00000 -0.00065 -0.00065 1.54416 A47 1.86571 0.00000 0.00000 -0.00018 -0.00018 1.86553 A48 2.21814 0.00000 0.00000 0.00039 0.00039 2.21853 A49 1.90206 0.00000 0.00000 0.00022 0.00022 1.90228 A50 1.99430 0.00000 0.00000 0.00023 0.00023 1.99453 A51 1.05422 0.00000 0.00000 0.00120 0.00120 1.05541 A52 1.82298 0.00000 0.00000 0.00084 0.00084 1.82382 A53 1.82299 0.00000 0.00000 0.00076 0.00076 1.82375 A54 1.86547 0.00000 0.00000 -0.00001 -0.00001 1.86546 A55 1.86557 0.00000 0.00000 -0.00011 -0.00011 1.86546 D1 -0.09816 0.00000 0.00000 0.00065 0.00065 -0.09751 D2 -2.99662 0.00000 0.00000 0.00030 0.00030 -2.99632 D3 -2.78302 0.00000 0.00000 -0.00045 -0.00045 -2.78347 D4 0.60171 0.00000 0.00000 -0.00080 -0.00080 0.60091 D5 1.75962 0.00000 0.00000 0.00041 0.00041 1.76003 D6 -1.13884 -0.00001 0.00000 0.00006 0.00006 -1.13878 D7 3.01222 0.00000 0.00000 -0.00014 -0.00014 3.01208 D8 -1.16583 0.00000 0.00000 -0.00007 -0.00007 -1.16591 D9 0.83136 0.00000 0.00000 -0.00009 -0.00009 0.83127 D10 -0.57005 0.00000 0.00000 0.00092 0.00092 -0.56913 D11 1.53509 0.00000 0.00000 0.00098 0.00098 1.53607 D12 -2.75091 0.00000 0.00000 0.00097 0.00097 -2.74994 D13 1.22209 0.00000 0.00000 0.00015 0.00015 1.22224 D14 -2.95596 0.00000 0.00000 0.00021 0.00021 -2.95575 D15 -0.95877 0.00000 0.00000 0.00020 0.00020 -0.95857 D16 3.11389 0.00000 0.00000 -0.00014 -0.00014 3.11375 D17 0.87122 0.00000 0.00000 -0.00021 -0.00021 0.87101 D18 -1.13495 0.00000 0.00000 -0.00022 -0.00022 -1.13517 D19 0.98658 0.00000 0.00000 -0.00009 -0.00009 0.98649 D20 -1.25609 0.00000 0.00000 -0.00017 -0.00017 -1.25625 D21 3.02093 0.00000 0.00000 -0.00018 -0.00018 3.02075 D22 -1.13260 -0.00001 0.00000 -0.00017 -0.00017 -1.13277 D23 2.90792 0.00000 0.00000 -0.00024 -0.00024 2.90768 D24 0.90175 0.00000 0.00000 -0.00025 -0.00025 0.90149 D25 2.89968 0.00000 0.00000 0.00038 0.00038 2.90006 D26 -0.00065 0.00001 0.00000 0.00064 0.00064 -0.00001 D27 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00002 D28 -2.90038 0.00000 0.00000 0.00030 0.00030 -2.90009 D29 2.99588 0.00000 0.00000 0.00046 0.00046 2.99634 D30 -0.60043 0.00000 0.00000 -0.00052 -0.00052 -0.60094 D31 1.13882 0.00000 0.00000 0.00002 0.00002 1.13884 D32 0.09681 0.00001 0.00000 0.00072 0.00072 0.09753 D33 2.78369 0.00000 0.00000 -0.00026 -0.00026 2.78343 D34 -1.76025 0.00000 0.00000 0.00029 0.00029 -1.75996 D35 0.56864 0.00000 0.00000 0.00064 0.00064 0.56929 D36 2.74956 0.00000 0.00000 0.00055 0.00055 2.75012 D37 -1.53646 0.00000 0.00000 0.00057 0.00057 -1.53589 D38 -3.01168 -0.00001 0.00000 -0.00030 -0.00030 -3.01198 D39 -0.83076 -0.00001 0.00000 -0.00039 -0.00039 -0.83115 D40 1.16640 -0.00001 0.00000 -0.00037 -0.00037 1.16603 D41 -1.22212 0.00000 0.00000 -0.00003 -0.00003 -1.22215 D42 0.95879 0.00000 0.00000 -0.00012 -0.00012 0.95868 D43 2.95595 0.00000 0.00000 -0.00010 -0.00010 2.95586 D44 -0.98649 0.00000 0.00000 -0.00004 -0.00004 -0.98652 D45 1.25621 0.00000 0.00000 0.00000 0.00000 1.25621 D46 -3.02080 0.00001 0.00000 0.00001 0.00001 -3.02079 D47 -3.11369 0.00000 0.00000 -0.00009 -0.00009 -3.11378 D48 -0.87099 0.00000 0.00000 -0.00006 -0.00006 -0.87105 D49 1.13518 0.00001 0.00000 -0.00005 -0.00005 1.13513 D50 1.13278 0.00000 0.00000 -0.00005 -0.00005 1.13273 D51 -2.90771 0.00000 0.00000 -0.00001 -0.00001 -2.90772 D52 -0.90154 0.00001 0.00000 0.00000 0.00000 -0.90154 D53 0.00070 0.00000 0.00000 -0.00080 -0.00080 -0.00010 D54 -2.08837 0.00000 0.00000 -0.00093 -0.00093 -2.08930 D55 2.16080 0.00000 0.00000 -0.00093 -0.00093 2.15987 D56 -2.15952 0.00000 0.00000 -0.00059 -0.00059 -2.16011 D57 2.03460 0.00000 0.00000 -0.00073 -0.00073 2.03388 D58 0.00059 0.00000 0.00000 -0.00073 -0.00073 -0.00014 D59 2.08980 0.00000 0.00000 -0.00073 -0.00073 2.08907 D60 0.00074 0.00000 0.00000 -0.00087 -0.00087 -0.00013 D61 -2.03327 0.00000 0.00000 -0.00087 -0.00087 -2.03414 D62 -1.77087 0.00000 0.00000 -0.00031 -0.00031 -1.77118 D63 0.42079 -0.00001 0.00000 -0.00040 -0.00040 0.42039 D64 2.49259 -0.00001 0.00000 -0.00029 -0.00029 2.49230 D65 1.76983 0.00000 0.00000 0.00151 0.00151 1.77134 D66 -0.42179 0.00000 0.00000 0.00159 0.00159 -0.42021 D67 -2.49371 0.00000 0.00000 0.00158 0.00158 -2.49213 D68 -0.45508 0.00000 0.00000 0.00065 0.00065 -0.45443 D69 1.26627 0.00000 0.00000 0.00130 0.00130 1.26756 D70 0.45554 0.00000 0.00000 -0.00119 -0.00119 0.45436 D71 -1.26579 0.00000 0.00000 -0.00196 -0.00196 -1.26775 D72 2.59528 0.00000 0.00000 -0.00066 -0.00066 2.59462 D73 -2.59545 0.00001 0.00000 0.00084 0.00085 -2.59461 D74 0.48322 0.00000 0.00000 -0.00080 -0.00080 0.48242 D75 1.57568 0.00001 0.00000 0.00070 0.00070 1.57638 D76 -1.57561 0.00000 0.00000 -0.00076 -0.00076 -1.57637 D77 -0.48316 0.00000 0.00000 0.00075 0.00075 -0.48241 D78 -1.92905 0.00000 0.00000 0.00158 0.00158 -1.92747 D79 2.23921 0.00000 0.00000 0.00145 0.00145 2.24066 D80 0.15662 0.00000 0.00000 0.00152 0.00152 0.15814 D81 1.92855 0.00000 0.00000 -0.00108 -0.00108 1.92747 D82 -2.23953 0.00000 0.00000 -0.00113 -0.00113 -2.24066 D83 -0.15701 0.00000 0.00000 -0.00112 -0.00112 -0.15813 D84 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D85 1.76691 0.00000 0.00000 -0.00109 -0.00109 1.76582 D86 -2.01008 0.00000 0.00000 0.00039 0.00039 -2.00969 D87 -1.76450 -0.00001 0.00000 -0.00133 -0.00133 -1.76583 D88 0.00242 -0.00002 0.00000 -0.00245 -0.00245 -0.00002 D89 2.50862 -0.00001 0.00000 -0.00097 -0.00097 2.50765 D90 2.00942 0.00001 0.00000 0.00029 0.00029 2.00971 D91 -2.50684 0.00000 0.00000 -0.00082 -0.00082 -2.50766 D92 -0.00064 0.00001 0.00000 0.00065 0.00065 0.00001 D93 1.91100 0.00000 0.00000 -0.00085 -0.00085 1.91015 D94 -0.09743 -0.00001 0.00000 -0.00134 -0.00134 -0.09877 D95 -2.69571 0.00001 0.00000 0.00009 0.00008 -2.69563 D96 -1.91102 0.00000 0.00000 0.00088 0.00088 -1.91014 D97 0.09846 -0.00001 0.00000 0.00030 0.00030 0.09876 D98 2.69402 0.00000 0.00000 0.00163 0.00163 2.69565 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003929 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-1.319271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175770 -1.364756 0.117603 2 1 0 -1.073208 -2.444984 0.024526 3 6 0 -2.118205 -0.705057 -0.656533 4 1 0 -2.683599 -1.246409 -1.412617 5 6 0 -2.118585 0.702697 -0.657812 6 1 0 -2.684259 1.242371 -1.414885 7 6 0 -1.176510 1.364300 0.115135 8 1 0 -1.074533 2.444414 0.020119 9 6 0 -0.729710 0.780175 1.439809 10 6 0 -0.729210 -0.778001 1.441193 11 1 0 0.253066 1.185171 1.705045 12 1 0 -1.418483 -1.140358 2.216533 13 1 0 -1.419320 1.143463 2.214414 14 1 0 0.253859 -1.181901 1.707014 15 6 0 2.431482 0.001074 0.335099 16 6 0 0.739659 0.693966 -0.998784 17 6 0 0.740086 -0.695253 -0.997542 18 1 0 2.263982 0.001998 1.420923 19 1 0 0.459613 1.343147 -1.811588 20 1 0 0.460423 -1.346072 -1.809167 21 1 0 3.508233 0.001212 0.120128 22 8 0 1.822784 1.148287 -0.250053 23 8 0 1.823487 -1.147562 -0.247992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089070 0.000000 3 C 1.386605 2.140842 0.000000 4 H 2.151540 2.468870 1.088299 0.000000 5 C 2.400943 3.386191 1.407755 2.165176 0.000000 6 H 3.379521 4.273637 2.165176 2.488781 1.088299 7 C 2.729057 3.811761 2.400937 3.379518 1.386604 8 H 3.811762 4.889400 3.386189 4.273640 2.140844 9 C 2.558892 3.538738 2.920356 4.007625 2.516940 10 C 1.515120 2.214523 2.516959 3.490454 2.920385 11 H 3.326211 4.214401 3.843559 4.925079 3.382396 12 H 2.124799 2.574133 2.988914 3.844801 3.485520 13 H 3.278276 4.218098 3.485370 4.523852 2.988800 14 H 2.145578 2.487419 3.382370 4.285431 3.843514 15 C 3.863298 4.285150 4.709736 5.547503 4.709698 16 C 3.025480 3.766518 3.200280 3.956642 2.878523 17 C 2.315662 2.719231 2.878578 3.492518 3.200262 18 H 3.924100 4.367435 4.900950 5.836611 4.900919 19 H 3.705266 4.480043 3.489188 4.092036 2.896287 20 H 2.527829 2.630981 2.896340 3.170498 3.489176 21 H 4.879115 5.194480 5.723532 6.499589 5.723491 22 O 3.929616 4.623176 4.373957 5.233891 3.987380 23 O 3.029253 3.185657 3.987437 4.656173 4.373939 6 7 8 9 10 6 H 0.000000 7 C 2.151543 0.000000 8 H 2.468879 1.089070 0.000000 9 C 3.490438 1.515121 2.214523 0.000000 10 C 4.007655 2.558898 3.538737 1.558177 0.000000 11 H 4.285454 2.145598 2.487406 1.095547 2.211002 12 H 4.524023 3.278374 4.218190 2.183153 1.098887 13 H 3.844693 2.124781 2.574156 1.098887 2.183151 14 H 4.925026 3.326134 4.214309 2.211007 1.095546 15 C 5.547438 3.863208 4.285004 3.438098 3.438078 16 C 3.492435 2.315571 2.719104 2.848371 3.205893 17 C 3.956602 3.025417 3.766428 3.205911 2.848351 18 H 5.836559 3.924020 4.367302 3.093236 3.093220 19 H 3.170403 2.527767 2.630882 3.507564 4.061176 20 H 4.092006 3.705213 4.479973 4.061180 3.507531 21 H 6.499515 4.879021 5.194322 4.506496 4.506474 22 O 4.656084 3.029156 3.185495 3.083239 3.617121 23 O 5.233850 3.929541 4.623061 3.617134 3.083209 11 12 13 14 15 11 H 0.000000 12 H 2.909258 0.000000 13 H 1.748734 2.283822 0.000000 14 H 2.367073 1.748732 2.909347 0.000000 15 C 2.832726 4.434512 4.434586 2.832600 0.000000 16 C 2.790833 4.284925 3.897163 3.328096 2.263097 17 C 3.328237 3.897155 4.284923 2.790674 2.263100 18 H 2.350405 3.936816 3.936913 2.350332 1.098668 19 H 3.526234 5.091247 4.447353 4.335753 3.209002 20 H 4.335882 4.447344 5.091210 3.526067 3.209011 21 H 3.809177 5.474543 5.474628 3.809056 1.098000 22 O 2.507545 4.672017 4.072451 3.423654 1.424434 23 O 3.423773 4.072383 4.672048 2.507380 1.424437 16 17 18 19 20 16 C 0.000000 17 C 1.389219 0.000000 18 H 2.942339 2.942344 0.000000 19 H 1.077271 2.212783 3.937455 0.000000 20 H 2.212791 1.077271 3.937461 2.689220 0.000000 21 H 3.065431 3.065434 1.800063 3.850506 3.850519 22 O 1.392898 2.264864 2.073835 2.081970 3.241711 23 O 2.264861 1.392898 2.073837 3.241700 2.081975 21 22 23 21 H 0.000000 22 O 2.072089 0.000000 23 O 2.072092 2.295850 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 1.194092 1.364532 0.078176 2 1 0 1.088748 2.444703 -0.012420 3 6 0 2.109672 0.703806 -0.726702 4 1 0 2.649370 1.244265 -1.501960 5 6 0 2.109615 -0.703949 -0.726645 6 1 0 2.649258 -1.244515 -1.501866 7 6 0 1.193987 -1.364525 0.078299 8 1 0 1.088559 -2.444697 -0.012187 9 6 0 0.792325 -0.779007 1.416740 10 6 0 0.792306 0.779170 1.416648 11 1 0 -0.181051 -1.183445 1.715391 12 1 0 1.507461 1.142048 2.167930 13 1 0 1.507589 -1.141775 2.167971 14 1 0 -0.181117 1.183628 1.715118 15 6 0 -2.404143 0.000030 0.418632 16 6 0 -0.758508 -0.694651 -0.970940 17 6 0 -0.758505 0.694568 -0.971015 18 1 0 -2.200082 0.000083 1.498183 19 1 0 -0.506241 -1.344689 -1.792113 20 1 0 -0.506219 1.344530 -1.792241 21 1 0 -3.487537 0.000024 0.240133 22 8 0 -1.815865 -1.147925 -0.185636 23 8 0 -1.815858 1.147925 -0.185751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100696 1.0127414 0.9486795 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 650.5333141299 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\b3lyp noeigen TS\Exo_Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000398 0.000040 0.000096 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) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 -0.000001036 0.000003053 -0.000000414 2 1 0.000000561 0.000000218 -0.000001800 3 6 0.000001561 -0.000001377 0.000002814 4 1 0.000000840 0.000000158 -0.000000700 5 6 -0.000001257 0.000000404 0.000001218 6 1 0.000000666 -0.000000241 -0.000000474 7 6 0.000001241 -0.000000861 -0.000000175 8 1 -0.000000375 -0.000000023 -0.000001454 9 6 0.000000011 -0.000000002 0.000002242 10 6 -0.000000071 -0.000000718 0.000000487 11 1 0.000000534 0.000001081 -0.000001134 12 1 -0.000000312 -0.000000438 0.000000421 13 1 0.000000336 0.000000391 0.000000832 14 1 0.000000753 -0.000001014 0.000000727 15 6 0.000002146 -0.000000155 -0.000000397 16 6 -0.000004544 0.000001821 -0.000000529 17 6 -0.000000860 -0.000002171 -0.000001140 18 1 -0.000001405 -0.000000156 -0.000001629 19 1 -0.000000824 0.000000324 -0.000000042 20 1 -0.000001075 0.000000003 0.000000703 21 1 -0.000000407 -0.000000271 -0.000000191 22 8 0.000002401 0.000002017 0.000000306 23 8 0.000001116 -0.000002043 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004544 RMS 0.000001244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002808 RMS 0.000000602 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 --- -0.03855 0.00091 0.00105 0.00219 0.00480 Eigenvalues --- 0.00515 0.01369 0.01409 0.01473 0.01492 Eigenvalues --- 0.01786 0.01988 0.02301 0.02350 0.02529 Eigenvalues --- 0.02899 0.03115 0.03309 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04725 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05455 0.06142 0.06462 Eigenvalues --- 0.08225 0.08330 0.08879 0.09350 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15486 0.16207 Eigenvalues --- 0.16908 0.18911 0.23054 0.23914 0.25532 Eigenvalues --- 0.26021 0.27571 0.28226 0.29804 0.30384 Eigenvalues --- 0.30980 0.32068 0.33295 0.33997 0.35162 Eigenvalues --- 0.35185 0.36042 0.36146 0.38808 0.38924 Eigenvalues --- 0.40748 0.40986 0.43200 Eigenvectors required to have negative eigenvalues: R11 R4 D89 D91 D95 1 -0.56523 -0.56507 -0.17128 0.17080 0.14996 D98 R23 D87 D85 D30 1 -0.14958 0.13087 -0.11628 0.11577 -0.10646 RFO step: Lambda0=3.997637291D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005874 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R2 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R3 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R4 4.37597 0.00000 0.00000 -0.00007 -0.00007 4.37590 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R7 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R8 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37580 0.00000 0.00000 0.00008 0.00008 4.37587 R12 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R17 4.44162 0.00000 0.00000 -0.00044 -0.00044 4.44118 R18 4.44148 0.00000 0.00000 -0.00026 -0.00026 4.44122 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R22 2.69180 0.00000 0.00000 0.00000 0.00000 2.69180 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 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 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 A1 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A2 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A3 1.73929 0.00000 0.00000 -0.00005 -0.00005 1.73925 A4 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A5 1.72735 0.00000 0.00000 0.00000 0.00000 1.72735 A6 1.63572 0.00000 0.00000 0.00006 0.00006 1.63578 A7 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A8 2.06742 0.00000 0.00000 0.00000 0.00000 2.06741 A9 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A10 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A11 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A12 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A13 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A14 2.09876 0.00000 0.00000 0.00002 0.00002 2.09877 A15 1.72737 0.00000 0.00000 -0.00002 -0.00002 1.72735 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73924 0.00000 0.00000 -0.00001 -0.00001 1.73924 A18 1.63579 0.00000 0.00000 -0.00002 -0.00002 1.63578 A19 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A21 1.87945 0.00000 0.00000 0.00002 0.00002 1.87947 A22 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A23 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A24 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A25 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A26 1.87948 0.00000 0.00000 -0.00002 -0.00002 1.87946 A27 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A28 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A29 1.94892 0.00000 0.00000 0.00000 0.00000 1.94892 A30 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A31 2.15572 0.00000 0.00000 -0.00002 -0.00002 2.15570 A32 2.15580 0.00000 0.00000 -0.00012 -0.00012 2.15568 A33 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A35 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A39 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86430 A40 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A41 1.86552 0.00000 0.00000 0.00005 0.00005 1.86556 A42 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A43 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86429 0.00000 0.00000 0.00001 0.00001 1.86429 A46 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54414 A47 1.86553 0.00000 0.00000 0.00003 0.00003 1.86556 A48 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A49 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A50 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A51 1.05541 0.00000 0.00000 0.00010 0.00010 1.05552 A52 1.82382 0.00000 0.00000 0.00013 0.00013 1.82395 A53 1.82375 0.00000 0.00000 0.00020 0.00020 1.82395 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 -0.09751 0.00000 0.00000 -0.00003 -0.00003 -0.09754 D2 -2.99632 0.00000 0.00000 0.00002 0.00002 -2.99630 D3 -2.78347 0.00000 0.00000 -0.00002 -0.00002 -2.78349 D4 0.60091 0.00000 0.00000 0.00003 0.00003 0.60093 D5 1.76003 0.00000 0.00000 -0.00009 -0.00009 1.75995 D6 -1.13878 0.00000 0.00000 -0.00004 -0.00004 -1.13882 D7 3.01208 0.00000 0.00000 -0.00008 -0.00008 3.01201 D8 -1.16591 0.00000 0.00000 -0.00009 -0.00009 -1.16600 D9 0.83127 0.00000 0.00000 -0.00009 -0.00009 0.83118 D10 -0.56913 0.00000 0.00000 -0.00009 -0.00009 -0.56922 D11 1.53607 0.00000 0.00000 -0.00010 -0.00010 1.53596 D12 -2.74994 0.00000 0.00000 -0.00010 -0.00010 -2.75004 D13 1.22224 0.00000 0.00000 -0.00006 -0.00006 1.22219 D14 -2.95575 0.00000 0.00000 -0.00007 -0.00007 -2.95582 D15 -0.95857 0.00000 0.00000 -0.00007 -0.00007 -0.95864 D16 3.11375 0.00000 0.00000 0.00001 0.00001 3.11376 D17 0.87101 0.00000 0.00000 0.00001 0.00001 0.87103 D18 -1.13517 0.00000 0.00000 0.00003 0.00003 -1.13515 D19 0.98649 0.00000 0.00000 0.00002 0.00002 0.98651 D20 -1.25625 0.00000 0.00000 0.00003 0.00003 -1.25622 D21 3.02075 0.00000 0.00000 0.00004 0.00004 3.02079 D22 -1.13277 0.00000 0.00000 0.00002 0.00002 -1.13275 D23 2.90768 0.00000 0.00000 0.00003 0.00003 2.90771 D24 0.90149 0.00000 0.00000 0.00004 0.00004 0.90154 D25 2.90006 0.00000 0.00000 -0.00004 -0.00004 2.90002 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D27 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D28 -2.90009 0.00000 0.00000 0.00006 0.00006 -2.90003 D29 2.99634 0.00000 0.00000 -0.00004 -0.00004 2.99630 D30 -0.60094 0.00000 0.00000 0.00001 0.00001 -0.60093 D31 1.13884 0.00000 0.00000 -0.00001 -0.00001 1.13883 D32 0.09753 0.00000 0.00000 0.00000 0.00000 0.09754 D33 2.78343 0.00000 0.00000 0.00006 0.00006 2.78349 D34 -1.75996 0.00000 0.00000 0.00003 0.00003 -1.75994 D35 0.56929 0.00000 0.00000 -0.00008 -0.00008 0.56921 D36 2.75012 0.00000 0.00000 -0.00008 -0.00008 2.75004 D37 -1.53589 0.00000 0.00000 -0.00008 -0.00008 -1.53597 D38 -3.01198 0.00000 0.00000 -0.00003 -0.00003 -3.01201 D39 -0.83115 0.00000 0.00000 -0.00003 -0.00003 -0.83118 D40 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16599 D41 -1.22215 0.00000 0.00000 -0.00004 -0.00004 -1.22219 D42 0.95868 0.00000 0.00000 -0.00004 -0.00004 0.95863 D43 2.95586 0.00000 0.00000 -0.00005 -0.00005 2.95581 D44 -0.98652 0.00000 0.00000 0.00001 0.00001 -0.98652 D45 1.25621 0.00000 0.00000 0.00001 0.00001 1.25622 D46 -3.02079 0.00000 0.00000 -0.00001 -0.00001 -3.02080 D47 -3.11378 0.00000 0.00000 0.00002 0.00002 -3.11376 D48 -0.87105 0.00000 0.00000 0.00002 0.00002 -0.87103 D49 1.13513 0.00000 0.00000 0.00001 0.00001 1.13514 D50 1.13273 0.00000 0.00000 0.00001 0.00001 1.13274 D51 -2.90772 0.00000 0.00000 0.00001 0.00001 -2.90771 D52 -0.90154 0.00000 0.00000 0.00000 0.00000 -0.90154 D53 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D54 -2.08930 0.00000 0.00000 0.00013 0.00013 -2.08918 D55 2.15987 0.00000 0.00000 0.00013 0.00013 2.16000 D56 -2.16011 0.00000 0.00000 0.00012 0.00012 -2.15999 D57 2.03388 0.00000 0.00000 0.00014 0.00014 2.03402 D58 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00001 D59 2.08907 0.00000 0.00000 0.00012 0.00012 2.08919 D60 -0.00013 0.00000 0.00000 0.00014 0.00014 0.00001 D61 -2.03414 0.00000 0.00000 0.00014 0.00014 -2.03400 D62 -1.77118 0.00000 0.00000 -0.00007 -0.00007 -1.77125 D63 0.42039 0.00000 0.00000 -0.00008 -0.00008 0.42031 D64 2.49230 0.00000 0.00000 -0.00008 -0.00008 2.49223 D65 1.77134 0.00000 0.00000 -0.00009 -0.00009 1.77125 D66 -0.42021 0.00000 0.00000 -0.00010 -0.00010 -0.42031 D67 -2.49213 0.00000 0.00000 -0.00010 -0.00010 -2.49223 D68 -0.45443 0.00000 0.00000 0.00001 0.00001 -0.45442 D69 1.26756 0.00000 0.00000 0.00019 0.00019 1.26775 D70 0.45436 0.00000 0.00000 0.00007 0.00007 0.45442 D71 -1.26775 0.00000 0.00000 0.00000 0.00000 -1.26776 D72 2.59462 0.00000 0.00000 -0.00008 -0.00008 2.59454 D73 -2.59461 0.00000 0.00000 0.00008 0.00008 -2.59453 D74 0.48242 0.00000 0.00000 -0.00009 -0.00009 0.48233 D75 1.57638 0.00000 0.00000 0.00007 0.00007 1.57645 D76 -1.57637 0.00000 0.00000 -0.00008 -0.00008 -1.57644 D77 -0.48241 0.00000 0.00000 0.00008 0.00008 -0.48233 D78 -1.92747 0.00000 0.00000 0.00023 0.00023 -1.92724 D79 2.24066 0.00000 0.00000 0.00021 0.00021 2.24087 D80 0.15814 0.00000 0.00000 0.00021 0.00021 0.15835 D81 1.92747 0.00000 0.00000 -0.00023 -0.00023 1.92725 D82 -2.24066 0.00000 0.00000 -0.00021 -0.00021 -2.24087 D83 -0.15813 0.00000 0.00000 -0.00021 -0.00021 -0.15835 D84 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D85 1.76582 0.00000 0.00000 -0.00003 -0.00003 1.76580 D86 -2.00969 0.00000 0.00000 -0.00005 -0.00005 -2.00974 D87 -1.76583 0.00000 0.00000 0.00004 0.00004 -1.76579 D88 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D89 2.50765 0.00000 0.00000 0.00000 0.00000 2.50765 D90 2.00971 0.00000 0.00000 0.00004 0.00004 2.00975 D91 -2.50766 0.00000 0.00000 0.00002 0.00002 -2.50764 D92 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D93 1.91015 0.00000 0.00000 -0.00012 -0.00012 1.91003 D94 -0.09877 0.00000 0.00000 -0.00013 -0.00013 -0.09890 D95 -2.69563 0.00000 0.00000 -0.00014 -0.00014 -2.69577 D96 -1.91014 0.00000 0.00000 0.00011 0.00011 -1.91003 D97 0.09876 0.00000 0.00000 0.00013 0.00013 0.09889 D98 2.69565 0.00000 0.00000 0.00012 0.00012 2.69577 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.036779D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3157 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4078 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0883 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3866 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(7,16) 2.3156 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5582 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0989 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0955 -DE/DX = 0.0 ! ! R17 R(11,18) 2.3504 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3503 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.222 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.5327 -DE/DX = 0.0 ! ! A3 A(2,1,17) 99.6542 -DE/DX = 0.0 ! ! A4 A(3,1,10) 120.2515 -DE/DX = 0.0 ! ! A5 A(3,1,17) 98.9698 -DE/DX = 0.0 ! ! A6 A(10,1,17) 93.7197 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.2858 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.4542 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7792 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.7792 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.4538 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.2861 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.2223 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.2499 -DE/DX = 0.0 ! ! A15 A(5,7,16) 98.9711 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.5327 -DE/DX = 0.0 ! ! A17 A(8,7,16) 99.6514 -DE/DX = 0.0 ! ! A18 A(9,7,16) 93.7241 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.7308 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.4929 -DE/DX = 0.0 ! ! A21 A(7,9,13) 107.6847 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.6645 -DE/DX = 0.0 ! ! A23 A(10,9,13) 109.2792 -DE/DX = 0.0 ! ! A24 A(11,9,13) 105.6692 -DE/DX = 0.0 ! ! A25 A(1,10,9) 112.7304 -DE/DX = 0.0 ! ! A26 A(1,10,12) 107.6862 -DE/DX = 0.0 ! ! A27 A(1,10,14) 109.4915 -DE/DX = 0.0 ! ! A28 A(9,10,12) 109.2794 -DE/DX = 0.0 ! ! A29 A(9,10,14) 111.6649 -DE/DX = 0.0 ! ! A30 A(12,10,14) 105.6691 -DE/DX = 0.0 ! ! A31 A(9,11,18) 123.5137 -DE/DX = 0.0 ! ! A32 A(10,14,18) 123.5183 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0599 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8871 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8871 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7872 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7873 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3908 -DE/DX = 0.0 ! ! A39 A(7,16,17) 106.8169 -DE/DX = 0.0 ! ! A40 A(7,16,19) 88.475 -DE/DX = 0.0 ! ! A41 A(7,16,22) 106.8862 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1117 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9928 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2779 -DE/DX = 0.0 ! ! A45 A(1,17,16) 106.8158 -DE/DX = 0.0 ! ! A46 A(1,17,20) 88.4738 -DE/DX = 0.0 ! ! A47 A(1,17,23) 106.8871 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1125 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9926 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.2783 -DE/DX = 0.0 ! ! A51 A(11,18,14) 60.4708 -DE/DX = 0.0 ! ! A52 A(11,18,15) 104.497 -DE/DX = 0.0 ! ! A53 A(14,18,15) 104.4933 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.883 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.883 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.5868 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -171.6766 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -159.4808 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 34.4294 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 100.8424 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -65.2474 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 172.5797 -DE/DX = 0.0 ! ! D8 D(2,1,10,12) -66.8015 -DE/DX = 0.0 ! ! D9 D(2,1,10,14) 47.6284 -DE/DX = 0.0 ! ! D10 D(3,1,10,9) -32.6086 -DE/DX = 0.0 ! ! D11 D(3,1,10,12) 88.0102 -DE/DX = 0.0 ! ! D12 D(3,1,10,14) -157.5599 -DE/DX = 0.0 ! ! D13 D(17,1,10,9) 70.0294 -DE/DX = 0.0 ! ! D14 D(17,1,10,12) -169.3519 -DE/DX = 0.0 ! ! D15 D(17,1,10,14) -54.922 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 178.4048 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) 49.9053 -DE/DX = 0.0 ! ! D18 D(2,1,17,23) -65.0406 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) 56.5215 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) -71.978 -DE/DX = 0.0 ! ! D21 D(3,1,17,23) 173.0762 -DE/DX = 0.0 ! ! D22 D(10,1,17,16) -64.9028 -DE/DX = 0.0 ! ! D23 D(10,1,17,20) 166.5977 -DE/DX = 0.0 ! ! D24 D(10,1,17,23) 51.6518 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 166.1613 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) -0.0005 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0009 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -166.1626 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 171.6777 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -34.4316 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) 65.2509 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 5.5883 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 159.479 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) -100.8385 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 32.6179 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) 157.57 -DE/DX = 0.0 ! ! D37 D(5,7,9,13) -88.0 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -172.5736 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -47.6214 -DE/DX = 0.0 ! ! D40 D(8,7,9,13) 66.8086 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) -70.0241 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 54.9281 -DE/DX = 0.0 ! ! D43 D(16,7,9,13) 169.3581 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) -56.5235 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) 71.9757 -DE/DX = 0.0 ! ! D46 D(5,7,16,22) -173.0786 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -178.4067 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) -49.9074 -DE/DX = 0.0 ! ! D49 D(8,7,16,22) 65.0383 -DE/DX = 0.0 ! ! D50 D(9,7,16,17) 64.9004 -DE/DX = 0.0 ! ! D51 D(9,7,16,19) -166.6003 -DE/DX = 0.0 ! ! D52 D(9,7,16,22) -51.6546 -DE/DX = 0.0 ! ! D53 D(7,9,10,1) -0.0059 -DE/DX = 0.0 ! ! D54 D(7,9,10,12) -119.7082 -DE/DX = 0.0 ! ! D55 D(7,9,10,14) 123.7515 -DE/DX = 0.0 ! ! D56 D(11,9,10,1) -123.7652 -DE/DX = 0.0 ! ! D57 D(11,9,10,12) 116.5325 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) -0.0078 -DE/DX = 0.0 ! ! D59 D(13,9,10,1) 119.6947 -DE/DX = 0.0 ! ! D60 D(13,9,10,12) -0.0076 -DE/DX = 0.0 ! ! D61 D(13,9,10,14) -116.5478 -DE/DX = 0.0 ! ! D62 D(7,9,11,18) -101.481 -DE/DX = 0.0 ! ! D63 D(10,9,11,18) 24.0865 -DE/DX = 0.0 ! ! D64 D(13,9,11,18) 142.7984 -DE/DX = 0.0 ! ! D65 D(1,10,14,18) 101.4902 -DE/DX = 0.0 ! ! D66 D(9,10,14,18) -24.0761 -DE/DX = 0.0 ! ! D67 D(12,10,14,18) -142.7884 -DE/DX = 0.0 ! ! D68 D(9,11,18,14) -26.0371 -DE/DX = 0.0 ! ! D69 D(9,11,18,15) 72.6261 -DE/DX = 0.0 ! ! D70 D(10,14,18,11) 26.0326 -DE/DX = 0.0 ! ! D71 D(10,14,18,15) -72.6369 -DE/DX = 0.0 ! ! D72 D(21,15,18,11) 148.6607 -DE/DX = 0.0 ! ! D73 D(21,15,18,14) -148.6601 -DE/DX = 0.0 ! ! D74 D(22,15,18,11) 27.6407 -DE/DX = 0.0 ! ! D75 D(22,15,18,14) 90.3199 -DE/DX = 0.0 ! ! D76 D(23,15,18,11) -90.3192 -DE/DX = 0.0 ! ! D77 D(23,15,18,14) -27.6401 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -110.4357 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 128.3805 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) 9.0605 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 110.4359 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -128.3802 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) -9.0603 -DE/DX = 0.0 ! ! D84 D(7,16,17,1) 0.0007 -DE/DX = 0.0 ! ! D85 D(7,16,17,20) 101.1741 -DE/DX = 0.0 ! ! D86 D(7,16,17,23) -115.147 -DE/DX = 0.0 ! ! D87 D(19,16,17,1) -101.1748 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0014 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) 143.6775 -DE/DX = 0.0 ! ! D90 D(22,16,17,1) 115.148 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) -143.6785 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) 0.0003 -DE/DX = 0.0 ! ! D93 D(7,16,22,15) 109.4434 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) -5.6592 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) -154.4482 -DE/DX = 0.0 ! ! D96 D(1,17,23,15) -109.443 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) 5.6586 -DE/DX = 0.0 ! ! D98 D(20,17,23,15) 154.4493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175770 -1.364756 0.117603 2 1 0 -1.073208 -2.444984 0.024526 3 6 0 -2.118205 -0.705057 -0.656533 4 1 0 -2.683599 -1.246409 -1.412617 5 6 0 -2.118585 0.702697 -0.657812 6 1 0 -2.684259 1.242371 -1.414885 7 6 0 -1.176510 1.364300 0.115135 8 1 0 -1.074533 2.444414 0.020119 9 6 0 -0.729710 0.780175 1.439809 10 6 0 -0.729210 -0.778001 1.441193 11 1 0 0.253066 1.185171 1.705045 12 1 0 -1.418483 -1.140358 2.216533 13 1 0 -1.419320 1.143463 2.214414 14 1 0 0.253859 -1.181901 1.707014 15 6 0 2.431482 0.001074 0.335099 16 6 0 0.739659 0.693966 -0.998784 17 6 0 0.740086 -0.695253 -0.997542 18 1 0 2.263982 0.001998 1.420923 19 1 0 0.459613 1.343147 -1.811588 20 1 0 0.460423 -1.346072 -1.809167 21 1 0 3.508233 0.001212 0.120128 22 8 0 1.822784 1.148287 -0.250053 23 8 0 1.823487 -1.147562 -0.247992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089070 0.000000 3 C 1.386605 2.140842 0.000000 4 H 2.151540 2.468870 1.088299 0.000000 5 C 2.400943 3.386191 1.407755 2.165176 0.000000 6 H 3.379521 4.273637 2.165176 2.488781 1.088299 7 C 2.729057 3.811761 2.400937 3.379518 1.386604 8 H 3.811762 4.889400 3.386189 4.273640 2.140844 9 C 2.558892 3.538738 2.920356 4.007625 2.516940 10 C 1.515120 2.214523 2.516959 3.490454 2.920385 11 H 3.326211 4.214401 3.843559 4.925079 3.382396 12 H 2.124799 2.574133 2.988914 3.844801 3.485520 13 H 3.278276 4.218098 3.485370 4.523852 2.988800 14 H 2.145578 2.487419 3.382370 4.285431 3.843514 15 C 3.863298 4.285150 4.709736 5.547503 4.709698 16 C 3.025480 3.766518 3.200280 3.956642 2.878523 17 C 2.315662 2.719231 2.878578 3.492518 3.200262 18 H 3.924100 4.367435 4.900950 5.836611 4.900919 19 H 3.705266 4.480043 3.489188 4.092036 2.896287 20 H 2.527829 2.630981 2.896340 3.170498 3.489176 21 H 4.879115 5.194480 5.723532 6.499589 5.723491 22 O 3.929616 4.623176 4.373957 5.233891 3.987380 23 O 3.029253 3.185657 3.987437 4.656173 4.373939 6 7 8 9 10 6 H 0.000000 7 C 2.151543 0.000000 8 H 2.468879 1.089070 0.000000 9 C 3.490438 1.515121 2.214523 0.000000 10 C 4.007655 2.558898 3.538737 1.558177 0.000000 11 H 4.285454 2.145598 2.487406 1.095547 2.211002 12 H 4.524023 3.278374 4.218190 2.183153 1.098887 13 H 3.844693 2.124781 2.574156 1.098887 2.183151 14 H 4.925026 3.326134 4.214309 2.211007 1.095546 15 C 5.547438 3.863208 4.285004 3.438098 3.438078 16 C 3.492435 2.315571 2.719104 2.848371 3.205893 17 C 3.956602 3.025417 3.766428 3.205911 2.848351 18 H 5.836559 3.924020 4.367302 3.093236 3.093220 19 H 3.170403 2.527767 2.630882 3.507564 4.061176 20 H 4.092006 3.705213 4.479973 4.061180 3.507531 21 H 6.499515 4.879021 5.194322 4.506496 4.506474 22 O 4.656084 3.029156 3.185495 3.083239 3.617121 23 O 5.233850 3.929541 4.623061 3.617134 3.083209 11 12 13 14 15 11 H 0.000000 12 H 2.909258 0.000000 13 H 1.748734 2.283822 0.000000 14 H 2.367073 1.748732 2.909347 0.000000 15 C 2.832726 4.434512 4.434586 2.832600 0.000000 16 C 2.790833 4.284925 3.897163 3.328096 2.263097 17 C 3.328237 3.897155 4.284923 2.790674 2.263100 18 H 2.350405 3.936816 3.936913 2.350332 1.098668 19 H 3.526234 5.091247 4.447353 4.335753 3.209002 20 H 4.335882 4.447344 5.091210 3.526067 3.209011 21 H 3.809177 5.474543 5.474628 3.809056 1.098000 22 O 2.507545 4.672017 4.072451 3.423654 1.424434 23 O 3.423773 4.072383 4.672048 2.507380 1.424437 16 17 18 19 20 16 C 0.000000 17 C 1.389219 0.000000 18 H 2.942339 2.942344 0.000000 19 H 1.077271 2.212783 3.937455 0.000000 20 H 2.212791 1.077271 3.937461 2.689220 0.000000 21 H 3.065431 3.065434 1.800063 3.850506 3.850519 22 O 1.392898 2.264864 2.073835 2.081970 3.241711 23 O 2.264861 1.392898 2.073837 3.241700 2.081975 21 22 23 21 H 0.000000 22 O 2.072089 0.000000 23 O 2.072092 2.295850 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 1.194092 1.364532 0.078176 2 1 0 1.088748 2.444703 -0.012420 3 6 0 2.109672 0.703806 -0.726702 4 1 0 2.649370 1.244265 -1.501960 5 6 0 2.109615 -0.703949 -0.726645 6 1 0 2.649258 -1.244515 -1.501866 7 6 0 1.193987 -1.364525 0.078299 8 1 0 1.088559 -2.444697 -0.012187 9 6 0 0.792325 -0.779007 1.416740 10 6 0 0.792306 0.779170 1.416648 11 1 0 -0.181051 -1.183445 1.715391 12 1 0 1.507461 1.142048 2.167930 13 1 0 1.507589 -1.141775 2.167971 14 1 0 -0.181117 1.183628 1.715118 15 6 0 -2.404143 0.000030 0.418632 16 6 0 -0.758508 -0.694651 -0.970940 17 6 0 -0.758505 0.694568 -0.971015 18 1 0 -2.200082 0.000083 1.498183 19 1 0 -0.506241 -1.344689 -1.792113 20 1 0 -0.506219 1.344530 -1.792241 21 1 0 -3.487537 0.000024 0.240133 22 8 0 -1.815865 -1.147925 -0.185636 23 8 0 -1.815858 1.147925 -0.185751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100696 1.0127414 0.9486795 ********************************************************************** 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 -1.01319 -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 -0.47020 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 0.14424 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 0.37013 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 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39834 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 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 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 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 0.00004 -0.00011 -0.00022 2 2S -0.00014 -0.00006 0.00012 -0.00041 -0.00085 3 2PX 0.00000 -0.00002 -0.00003 0.00010 0.00008 4 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 5 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 6 3S 0.00111 0.00028 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-0.000656 -0.000156 -0.000038 -0.008903 0.001100 0.000009 9 C 0.375820 -0.027674 -0.000448 -0.004122 -0.014422 0.000522 10 C -0.034060 0.352745 -0.000448 -0.014420 -0.004118 0.000523 11 H -0.042568 -0.012411 -0.000292 -0.010505 0.000553 -0.001803 12 H -0.012447 -0.042569 -0.000014 0.000341 0.002064 0.000088 13 H 0.602094 0.004405 -0.000014 0.002064 0.000341 0.000088 14 H 0.004405 0.605945 -0.000292 0.000553 -0.010511 -0.001804 15 C -0.000014 -0.000292 4.669061 -0.058175 -0.058175 0.360624 16 C 0.002064 0.000553 -0.058175 4.923716 0.490224 0.004887 17 C 0.000341 -0.010511 -0.058175 0.490224 4.923716 0.004887 18 H 0.000088 -0.001804 0.360624 0.004887 0.004887 0.665523 19 H -0.000059 -0.000050 0.005649 0.381031 -0.042178 -0.000394 20 H 0.000003 0.000522 0.005649 -0.042178 0.381029 -0.000394 21 H -0.000002 0.000259 0.366222 0.003982 0.003982 -0.072754 22 O 0.000029 0.000124 0.255655 0.230645 -0.039175 -0.050939 23 O -0.000028 0.013083 0.255653 -0.039175 0.230647 -0.050939 19 20 21 22 23 1 C 0.001041 -0.018625 -0.000074 -0.000388 -0.010795 2 H -0.000034 -0.000380 0.000000 -0.000011 0.000523 3 C 0.002106 -0.004214 0.000006 0.000474 0.000580 4 H 0.000020 0.000298 0.000000 0.000001 -0.000014 5 C -0.004215 0.002106 0.000006 0.000580 0.000474 6 H 0.000298 0.000020 0.000000 -0.000014 0.000001 7 C -0.018629 0.001041 -0.000074 -0.010798 -0.000389 8 H -0.000380 -0.000034 0.000000 0.000524 -0.000011 9 C 0.000461 0.000286 0.000065 -0.004496 0.000321 10 C 0.000286 0.000461 0.000065 0.000320 -0.004500 11 H 0.000522 -0.000050 0.000259 0.013077 0.000124 12 H 0.000003 -0.000059 -0.000002 -0.000028 0.000029 13 H -0.000059 0.000003 -0.000002 0.000029 -0.000028 14 H -0.000050 0.000522 0.000259 0.000124 0.013083 15 C 0.005649 0.005649 0.366222 0.255655 0.255653 16 C 0.381031 -0.042178 0.003982 0.230645 -0.039175 17 C -0.042178 0.381029 0.003982 -0.039175 0.230647 18 H -0.000394 -0.000394 -0.072754 -0.050939 -0.050939 19 H 0.540701 -0.000192 0.000081 -0.036733 0.002500 20 H -0.000192 0.540697 0.000081 0.002500 -0.036732 21 H 0.000081 0.000081 0.618314 -0.035474 -0.035474 22 O -0.036733 0.002500 -0.035474 8.190570 -0.042485 23 O 0.002500 -0.036732 -0.035474 -0.042485 8.190564 Mulliken charges: 1 1 C -0.149468 2 H 0.122803 3 C -0.110655 4 H 0.115827 5 C -0.110653 6 H 0.115826 7 C -0.149474 8 H 0.122806 9 C -0.285521 10 C -0.285528 11 H 0.146536 12 H 0.146376 13 H 0.146379 14 H 0.146542 15 C 0.199151 16 C 0.074774 17 C 0.074775 18 H 0.140560 19 H 0.168164 20 H 0.168163 21 H 0.150530 22 O -0.473958 23 O -0.473956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026665 3 C 0.005172 5 C 0.005173 7 C -0.026668 9 C 0.007394 10 C 0.007390 15 C 0.490241 16 C 0.242938 17 C 0.242939 22 O -0.473958 23 O -0.473956 Electronic spatial extent (au): = 1462.8783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0614 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5921 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= -2.5921 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3329 YYY= -0.0007 ZZZ= -4.5894 XYY= 4.5858 XXY= 0.0007 XXZ= 2.3229 XZZ= -4.2930 YZZ= 0.0001 YYZ= -4.6297 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3515 YYYY= -454.0212 ZZZZ= -400.8068 XXXY= -0.0007 XXXZ= -25.2440 YYYX= 0.0009 YYYZ= 0.0006 ZZZX= 1.4211 ZZZY= -0.0010 XXYY= -270.3070 XXZZ= -230.4598 YYZZ= -137.0169 XXYZ= 0.0011 YYXZ= -2.4752 ZZXY= 0.0003 N-N= 6.505333141299D+02 E-N=-2.466035173952D+03 KE= 4.958567185312D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026210 2 O -19.176831 29.026292 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890010 7 O -10.186413 15.884504 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885790 12 O -1.107168 2.296510 13 O -1.013195 2.785727 14 O -0.829083 1.400528 15 O -0.765909 1.721687 16 O -0.733695 1.473752 17 O -0.728677 1.513929 18 O -0.643758 1.895231 19 O -0.614529 1.756556 20 O -0.603988 1.457188 21 O -0.584675 1.408521 22 O -0.532373 1.336091 23 O -0.511537 1.178828 24 O -0.494177 0.996022 25 O -0.470195 1.352494 26 O -0.446713 1.573910 27 O -0.443552 1.142822 28 O -0.441049 1.573946 29 O -0.405579 1.357444 30 O -0.397902 1.212977 31 O -0.389634 1.719170 32 O -0.384146 1.292283 33 O -0.373287 1.574968 34 O -0.355257 2.366832 35 O -0.348816 1.413648 36 O -0.328580 1.796867 37 O -0.319424 1.470121 38 O -0.317078 1.391308 39 O -0.286258 1.368467 40 O -0.198005 1.279522 41 O -0.185597 1.798742 42 V -0.006986 1.479532 43 V 0.010187 1.673707 44 V 0.083785 0.940041 45 V 0.112324 0.984467 46 V 0.119132 1.770431 47 V 0.122471 1.842656 48 V 0.123159 1.000001 49 V 0.135170 1.073443 50 V 0.144245 1.535428 51 V 0.145258 1.041207 52 V 0.163940 1.653328 53 V 0.171443 1.388439 54 V 0.177647 1.367766 55 V 0.192699 1.270979 56 V 0.197768 2.353278 57 V 0.203002 1.219672 58 V 0.228873 1.314566 59 V 0.236119 1.143560 60 V 0.242718 1.412541 61 V 0.249117 1.439819 62 V 0.304390 1.683469 63 V 0.313626 1.479595 64 V 0.326618 1.752251 65 V 0.370134 2.525682 66 V 0.432160 1.929593 67 V 0.473980 1.814286 68 V 0.477972 1.842653 69 V 0.491399 1.616009 70 V 0.508302 2.036349 71 V 0.523168 2.095552 72 V 0.546530 2.522634 73 V 0.547873 1.755770 74 V 0.548669 2.108134 75 V 0.568905 2.371523 76 V 0.579346 2.171893 77 V 0.607436 2.323832 78 V 0.613355 1.950981 79 V 0.618227 1.942446 80 V 0.636306 2.358900 81 V 0.663090 2.521669 82 V 0.678634 2.532035 83 V 0.712831 2.399506 84 V 0.722928 2.418494 85 V 0.740943 2.512541 86 V 0.751901 2.579590 87 V 0.775360 2.174457 88 V 0.795751 2.393719 89 V 0.798774 2.614827 90 V 0.810699 2.533144 91 V 0.828475 2.500810 92 V 0.842093 2.285718 93 V 0.854433 2.766062 94 V 0.864506 2.706417 95 V 0.880608 2.597115 96 V 0.884453 2.489122 97 V 0.885198 2.710987 98 V 0.887089 2.868326 99 V 0.898055 2.577256 100 V 0.913842 2.700576 101 V 0.937168 2.656016 102 V 0.940300 2.589389 103 V 0.951232 2.714956 104 V 1.007937 2.256272 105 V 1.014393 2.336153 106 V 1.022958 2.836232 107 V 1.027241 2.465088 108 V 1.092085 3.076113 109 V 1.099202 2.654247 110 V 1.114145 2.823448 111 V 1.149210 2.616001 112 V 1.151858 2.999954 113 V 1.189450 2.470874 114 V 1.204051 2.548122 115 V 1.251270 2.394753 116 V 1.264397 2.522643 117 V 1.367269 2.620170 118 V 1.370446 2.851784 119 V 1.398335 2.557570 120 V 1.427072 2.655296 121 V 1.432161 2.569736 122 V 1.438594 2.643726 123 V 1.475739 2.604530 124 V 1.492044 2.727387 125 V 1.526425 2.731797 126 V 1.585287 2.729114 127 V 1.639984 2.848151 128 V 1.661087 2.867823 129 V 1.720438 2.847480 130 V 1.723417 2.956291 131 V 1.758455 2.890046 132 V 1.770893 3.084048 133 V 1.794191 3.089685 134 V 1.860011 3.080348 135 V 1.877776 3.223075 136 V 1.885339 3.369060 137 V 1.908419 3.243905 138 V 1.935614 3.247700 139 V 1.958247 3.419526 140 V 1.976517 3.549595 141 V 1.978374 3.699632 142 V 1.981020 3.551345 143 V 2.000539 3.502500 144 V 2.019370 3.666344 145 V 2.041586 3.521347 146 V 2.088895 3.490917 147 V 2.120237 3.689745 148 V 2.140820 3.517870 149 V 2.160219 3.640667 150 V 2.230110 3.505953 151 V 2.254876 3.549626 152 V 2.262030 3.557643 153 V 2.279886 3.600173 154 V 2.291939 3.680089 155 V 2.309601 3.817614 156 V 2.318544 3.601897 157 V 2.371179 3.779162 158 V 2.401509 3.844971 159 V 2.434365 3.875121 160 V 2.448090 3.771398 161 V 2.451439 3.854179 162 V 2.484077 3.927508 163 V 2.522265 3.909287 164 V 2.545384 4.007309 165 V 2.598901 4.362546 166 V 2.627403 4.427861 167 V 2.645180 4.262195 168 V 2.675689 4.223219 169 V 2.692960 4.304454 170 V 2.694418 4.369070 171 V 2.736157 4.291619 172 V 2.765929 4.303058 173 V 2.803891 4.577634 174 V 2.866863 4.485892 175 V 2.879940 4.651903 176 V 2.944566 4.768116 177 V 3.105770 4.916563 178 V 3.131191 4.838740 179 V 4.006235 10.862510 180 V 4.105769 10.794562 181 V 4.127666 10.147709 182 V 4.252018 10.394672 183 V 4.268091 10.250151 184 V 4.362064 10.479358 185 V 4.370178 10.258841 186 V 4.448574 10.340554 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874519 11.552604 Total kinetic energy from orbitals= 4.958567185312D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RB3LYP|6-31G(d)|C9H12O2|JJB215|28-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,-1.1757704865,-1.3647560189,0.1176029199|H,-1.073208451,-2.4449838 596,0.0245256688|C,-2.1182050404,-0.7050568428,-0.6565334738|H,-2.6835 99494,-1.2464089052,-1.4126165595|C,-2.118584535,0.7026971239,-0.65781 17253|H,-2.6842587627,1.2423705669,-1.4148850718|C,-1.1765100642,1.364 2997061,0.1151353978|H,-1.0745326679,2.4444138682,0.0201190863|C,-0.72 97104687,0.7801751544,1.4398087033|C,-0.7292099598,-0.7780012046,1.441 1928907|H,0.253066418,1.1851712155,1.7050454469|H,-1.4184827513,-1.140 3581275,2.2165329096|H,-1.4193196959,1.1434629609,2.2144139421|H,0.253 8593395,-1.1819008534,1.7070136412|C,2.4314822405,0.0010744462,0.33509 87814|C,0.7396594014,0.6939657496,-0.9987842919|C,0.7400863157,-0.6952 528956,-0.9975417039|H,2.2639821453,0.0019983056,1.4209225871|H,0.4596 125142,1.3431467813,-1.8115880115|H,0.4604227009,-1.346071516,-1.80916 71752|H,3.5082328874,0.0012122039,0.120127509|O,1.8227837005,1.1482865 022,-0.2500527696|O,1.8234867142,-1.1475623611,-0.2479917015||Version= EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=9.732e-009|RMSF=1.244e- 006|Dipole=0.1111826,-0.0000546,-0.1023522|Quadrupole=-1.0472302,-1.32 72277,2.374458,0.0020112,2.0472566,0.0039292|PG=C01 [X(C9H12O2)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 18 minutes 11.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 19:34:24 2017. 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\b3lyp noeigen TS\Exo_Cyclohexadiene_dioxole_TS_freeze_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1757704865,-1.3647560189,0.1176029199 H,0,-1.073208451,-2.4449838596,0.0245256688 C,0,-2.1182050404,-0.7050568428,-0.6565334738 H,0,-2.683599494,-1.2464089052,-1.4126165595 C,0,-2.118584535,0.7026971239,-0.6578117253 H,0,-2.6842587627,1.2423705669,-1.4148850718 C,0,-1.1765100642,1.3642997061,0.1151353978 H,0,-1.0745326679,2.4444138682,0.0201190863 C,0,-0.7297104687,0.7801751544,1.4398087033 C,0,-0.7292099598,-0.7780012046,1.4411928907 H,0,0.253066418,1.1851712155,1.7050454469 H,0,-1.4184827513,-1.1403581275,2.2165329096 H,0,-1.4193196959,1.1434629609,2.2144139421 H,0,0.2538593395,-1.1819008534,1.7070136412 C,0,2.4314822405,0.0010744462,0.3350987814 C,0,0.7396594014,0.6939657496,-0.9987842919 C,0,0.7400863157,-0.6952528956,-0.9975417039 H,0,2.2639821453,0.0019983056,1.4209225871 H,0,0.4596125142,1.3431467813,-1.8115880115 H,0,0.4604227009,-1.346071516,-1.8091671752 H,0,3.5082328874,0.0012122039,0.120127509 O,0,1.8227837005,1.1482865022,-0.2500527696 O,0,1.8234867142,-1.1475623611,-0.2479917015 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5151 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3157 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4078 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0883 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(7,16) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.5582 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(9,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0955 calculate D2E/DX2 analytically ! ! R17 R(11,18) 2.3504 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.3503 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.222 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.5327 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 99.6542 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 120.2515 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 98.9698 calculate D2E/DX2 analytically ! ! A6 A(10,1,17) 93.7197 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.2858 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.4542 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 119.7792 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 119.7792 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.4538 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.2861 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.2223 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.2499 calculate D2E/DX2 analytically ! ! A15 A(5,7,16) 98.9711 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.5327 calculate D2E/DX2 analytically ! ! A17 A(8,7,16) 99.6514 calculate D2E/DX2 analytically ! ! A18 A(9,7,16) 93.7241 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 112.7308 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 109.4929 calculate D2E/DX2 analytically ! ! A21 A(7,9,13) 107.6847 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 111.6645 calculate D2E/DX2 analytically ! ! A23 A(10,9,13) 109.2792 calculate D2E/DX2 analytically ! ! A24 A(11,9,13) 105.6692 calculate D2E/DX2 analytically ! ! A25 A(1,10,9) 112.7304 calculate D2E/DX2 analytically ! ! A26 A(1,10,12) 107.6862 calculate D2E/DX2 analytically ! ! A27 A(1,10,14) 109.4915 calculate D2E/DX2 analytically ! ! A28 A(9,10,12) 109.2794 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 111.6649 calculate D2E/DX2 analytically ! ! A30 A(12,10,14) 105.6691 calculate D2E/DX2 analytically ! ! A31 A(9,11,18) 123.5137 calculate D2E/DX2 analytically ! ! A32 A(10,14,18) 123.5183 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0599 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8871 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8871 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7872 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7873 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3908 calculate D2E/DX2 analytically ! ! A39 A(7,16,17) 106.8169 calculate D2E/DX2 analytically ! ! A40 A(7,16,19) 88.475 calculate D2E/DX2 analytically ! ! A41 A(7,16,22) 106.8862 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1117 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9928 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.2779 calculate D2E/DX2 analytically ! ! A45 A(1,17,16) 106.8158 calculate D2E/DX2 analytically ! ! A46 A(1,17,20) 88.4738 calculate D2E/DX2 analytically ! ! A47 A(1,17,23) 106.8871 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1125 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9926 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 114.2783 calculate D2E/DX2 analytically ! ! A51 A(11,18,14) 60.4708 calculate D2E/DX2 analytically ! ! A52 A(11,18,15) 104.497 calculate D2E/DX2 analytically ! ! A53 A(14,18,15) 104.4933 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 106.883 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.883 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -5.5868 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -171.6766 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -159.4808 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 34.4294 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 100.8424 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -65.2474 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,9) 172.5797 calculate D2E/DX2 analytically ! ! D8 D(2,1,10,12) -66.8015 calculate D2E/DX2 analytically ! ! D9 D(2,1,10,14) 47.6284 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,9) -32.6086 calculate D2E/DX2 analytically ! ! D11 D(3,1,10,12) 88.0102 calculate D2E/DX2 analytically ! ! D12 D(3,1,10,14) -157.5599 calculate D2E/DX2 analytically ! ! D13 D(17,1,10,9) 70.0294 calculate D2E/DX2 analytically ! ! D14 D(17,1,10,12) -169.3519 calculate D2E/DX2 analytically ! ! D15 D(17,1,10,14) -54.922 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) 178.4048 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,20) 49.9053 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,23) -65.0406 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,16) 56.5215 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,20) -71.978 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,23) 173.0762 calculate D2E/DX2 analytically ! ! D22 D(10,1,17,16) -64.9028 calculate D2E/DX2 analytically ! ! D23 D(10,1,17,20) 166.5977 calculate D2E/DX2 analytically ! ! D24 D(10,1,17,23) 51.6518 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 166.1613 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) -0.0005 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0009 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -166.1626 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 171.6777 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -34.4316 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,16) 65.2509 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 5.5883 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 159.479 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,16) -100.8385 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 32.6179 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) 157.57 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,13) -88.0 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -172.5736 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) -47.6214 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,13) 66.8086 calculate D2E/DX2 analytically ! ! D41 D(16,7,9,10) -70.0241 calculate D2E/DX2 analytically ! ! D42 D(16,7,9,11) 54.9281 calculate D2E/DX2 analytically ! ! D43 D(16,7,9,13) 169.3581 calculate D2E/DX2 analytically ! ! D44 D(5,7,16,17) -56.5235 calculate D2E/DX2 analytically ! ! D45 D(5,7,16,19) 71.9757 calculate D2E/DX2 analytically ! ! D46 D(5,7,16,22) -173.0786 calculate D2E/DX2 analytically ! ! D47 D(8,7,16,17) -178.4067 calculate D2E/DX2 analytically ! ! D48 D(8,7,16,19) -49.9074 calculate D2E/DX2 analytically ! ! D49 D(8,7,16,22) 65.0383 calculate D2E/DX2 analytically ! ! D50 D(9,7,16,17) 64.9004 calculate D2E/DX2 analytically ! ! D51 D(9,7,16,19) -166.6003 calculate D2E/DX2 analytically ! ! D52 D(9,7,16,22) -51.6546 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,1) -0.0059 calculate D2E/DX2 analytically ! ! D54 D(7,9,10,12) -119.7082 calculate D2E/DX2 analytically ! ! D55 D(7,9,10,14) 123.7515 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,1) -123.7652 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,12) 116.5325 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) -0.0078 calculate D2E/DX2 analytically ! ! D59 D(13,9,10,1) 119.6947 calculate D2E/DX2 analytically ! ! D60 D(13,9,10,12) -0.0076 calculate D2E/DX2 analytically ! ! D61 D(13,9,10,14) -116.5478 calculate D2E/DX2 analytically ! ! D62 D(7,9,11,18) -101.481 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,18) 24.0865 calculate D2E/DX2 analytically ! ! D64 D(13,9,11,18) 142.7984 calculate D2E/DX2 analytically ! ! D65 D(1,10,14,18) 101.4902 calculate D2E/DX2 analytically ! ! D66 D(9,10,14,18) -24.0761 calculate D2E/DX2 analytically ! ! D67 D(12,10,14,18) -142.7884 calculate D2E/DX2 analytically ! ! D68 D(9,11,18,14) -26.0371 calculate D2E/DX2 analytically ! ! D69 D(9,11,18,15) 72.6261 calculate D2E/DX2 analytically ! ! D70 D(10,14,18,11) 26.0326 calculate D2E/DX2 analytically ! ! D71 D(10,14,18,15) -72.6369 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,11) 148.6607 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,14) -148.6601 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,11) 27.6407 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,14) 90.3199 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,11) -90.3192 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,14) -27.6401 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -110.4357 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 128.3805 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) 9.0605 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 110.4359 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -128.3802 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) -9.0603 calculate D2E/DX2 analytically ! ! D84 D(7,16,17,1) 0.0007 calculate D2E/DX2 analytically ! ! D85 D(7,16,17,20) 101.1741 calculate D2E/DX2 analytically ! ! D86 D(7,16,17,23) -115.147 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,1) -101.1748 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0014 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) 143.6775 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,1) 115.148 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) -143.6785 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) 0.0003 calculate D2E/DX2 analytically ! ! D93 D(7,16,22,15) 109.4434 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) -5.6592 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) -154.4482 calculate D2E/DX2 analytically ! ! D96 D(1,17,23,15) -109.443 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) 5.6586 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) 154.4493 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 -1.175770 -1.364756 0.117603 2 1 0 -1.073208 -2.444984 0.024526 3 6 0 -2.118205 -0.705057 -0.656533 4 1 0 -2.683599 -1.246409 -1.412617 5 6 0 -2.118585 0.702697 -0.657812 6 1 0 -2.684259 1.242371 -1.414885 7 6 0 -1.176510 1.364300 0.115135 8 1 0 -1.074533 2.444414 0.020119 9 6 0 -0.729710 0.780175 1.439809 10 6 0 -0.729210 -0.778001 1.441193 11 1 0 0.253066 1.185171 1.705045 12 1 0 -1.418483 -1.140358 2.216533 13 1 0 -1.419320 1.143463 2.214414 14 1 0 0.253859 -1.181901 1.707014 15 6 0 2.431482 0.001074 0.335099 16 6 0 0.739659 0.693966 -0.998784 17 6 0 0.740086 -0.695253 -0.997542 18 1 0 2.263982 0.001998 1.420923 19 1 0 0.459613 1.343147 -1.811588 20 1 0 0.460423 -1.346072 -1.809167 21 1 0 3.508233 0.001212 0.120128 22 8 0 1.822784 1.148287 -0.250053 23 8 0 1.823487 -1.147562 -0.247992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089070 0.000000 3 C 1.386605 2.140842 0.000000 4 H 2.151540 2.468870 1.088299 0.000000 5 C 2.400943 3.386191 1.407755 2.165176 0.000000 6 H 3.379521 4.273637 2.165176 2.488781 1.088299 7 C 2.729057 3.811761 2.400937 3.379518 1.386604 8 H 3.811762 4.889400 3.386189 4.273640 2.140844 9 C 2.558892 3.538738 2.920356 4.007625 2.516940 10 C 1.515120 2.214523 2.516959 3.490454 2.920385 11 H 3.326211 4.214401 3.843559 4.925079 3.382396 12 H 2.124799 2.574133 2.988914 3.844801 3.485520 13 H 3.278276 4.218098 3.485370 4.523852 2.988800 14 H 2.145578 2.487419 3.382370 4.285431 3.843514 15 C 3.863298 4.285150 4.709736 5.547503 4.709698 16 C 3.025480 3.766518 3.200280 3.956642 2.878523 17 C 2.315662 2.719231 2.878578 3.492518 3.200262 18 H 3.924100 4.367435 4.900950 5.836611 4.900919 19 H 3.705266 4.480043 3.489188 4.092036 2.896287 20 H 2.527829 2.630981 2.896340 3.170498 3.489176 21 H 4.879115 5.194480 5.723532 6.499589 5.723491 22 O 3.929616 4.623176 4.373957 5.233891 3.987380 23 O 3.029253 3.185657 3.987437 4.656173 4.373939 6 7 8 9 10 6 H 0.000000 7 C 2.151543 0.000000 8 H 2.468879 1.089070 0.000000 9 C 3.490438 1.515121 2.214523 0.000000 10 C 4.007655 2.558898 3.538737 1.558177 0.000000 11 H 4.285454 2.145598 2.487406 1.095547 2.211002 12 H 4.524023 3.278374 4.218190 2.183153 1.098887 13 H 3.844693 2.124781 2.574156 1.098887 2.183151 14 H 4.925026 3.326134 4.214309 2.211007 1.095546 15 C 5.547438 3.863208 4.285004 3.438098 3.438078 16 C 3.492435 2.315571 2.719104 2.848371 3.205893 17 C 3.956602 3.025417 3.766428 3.205911 2.848351 18 H 5.836559 3.924020 4.367302 3.093236 3.093220 19 H 3.170403 2.527767 2.630882 3.507564 4.061176 20 H 4.092006 3.705213 4.479973 4.061180 3.507531 21 H 6.499515 4.879021 5.194322 4.506496 4.506474 22 O 4.656084 3.029156 3.185495 3.083239 3.617121 23 O 5.233850 3.929541 4.623061 3.617134 3.083209 11 12 13 14 15 11 H 0.000000 12 H 2.909258 0.000000 13 H 1.748734 2.283822 0.000000 14 H 2.367073 1.748732 2.909347 0.000000 15 C 2.832726 4.434512 4.434586 2.832600 0.000000 16 C 2.790833 4.284925 3.897163 3.328096 2.263097 17 C 3.328237 3.897155 4.284923 2.790674 2.263100 18 H 2.350405 3.936816 3.936913 2.350332 1.098668 19 H 3.526234 5.091247 4.447353 4.335753 3.209002 20 H 4.335882 4.447344 5.091210 3.526067 3.209011 21 H 3.809177 5.474543 5.474628 3.809056 1.098000 22 O 2.507545 4.672017 4.072451 3.423654 1.424434 23 O 3.423773 4.072383 4.672048 2.507380 1.424437 16 17 18 19 20 16 C 0.000000 17 C 1.389219 0.000000 18 H 2.942339 2.942344 0.000000 19 H 1.077271 2.212783 3.937455 0.000000 20 H 2.212791 1.077271 3.937461 2.689220 0.000000 21 H 3.065431 3.065434 1.800063 3.850506 3.850519 22 O 1.392898 2.264864 2.073835 2.081970 3.241711 23 O 2.264861 1.392898 2.073837 3.241700 2.081975 21 22 23 21 H 0.000000 22 O 2.072089 0.000000 23 O 2.072092 2.295850 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 1.194092 1.364532 0.078176 2 1 0 1.088748 2.444703 -0.012420 3 6 0 2.109672 0.703806 -0.726702 4 1 0 2.649370 1.244265 -1.501960 5 6 0 2.109615 -0.703949 -0.726645 6 1 0 2.649258 -1.244515 -1.501866 7 6 0 1.193987 -1.364525 0.078299 8 1 0 1.088559 -2.444697 -0.012187 9 6 0 0.792325 -0.779007 1.416740 10 6 0 0.792306 0.779170 1.416648 11 1 0 -0.181051 -1.183445 1.715391 12 1 0 1.507461 1.142048 2.167930 13 1 0 1.507589 -1.141775 2.167971 14 1 0 -0.181117 1.183628 1.715118 15 6 0 -2.404143 0.000030 0.418632 16 6 0 -0.758508 -0.694651 -0.970940 17 6 0 -0.758505 0.694568 -0.971015 18 1 0 -2.200082 0.000083 1.498183 19 1 0 -0.506241 -1.344689 -1.792113 20 1 0 -0.506219 1.344530 -1.792241 21 1 0 -3.487537 0.000024 0.240133 22 8 0 -1.815865 -1.147925 -0.185636 23 8 0 -1.815858 1.147925 -0.185751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100696 1.0127414 0.9486795 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.256507657225 2.578591010735 0.147731069215 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 2.256507657225 2.578591010735 0.147731069215 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 2.256507657225 2.578591010735 0.147731069215 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.256507657225 2.578591010735 0.147731069215 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.057435555868 4.619818375484 -0.023471235640 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.057435555868 4.619818375484 -0.023471235640 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.986701664265 1.330000247830 -1.373268587714 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 8 SP 3 bf 19 - 22 3.986701664265 1.330000247830 -1.373268587714 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 9 SP 1 bf 23 - 26 3.986701664265 1.330000247830 -1.373268587714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.986701664265 1.330000247830 -1.373268587714 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 5.006584164988 2.351320288996 -2.838292446323 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 5.006584164988 2.351320288996 -2.838292446323 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 3.986594725574 -1.330270400641 -1.373159150593 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 14 SP 3 bf 36 - 39 3.986594725574 -1.330270400641 -1.373159150593 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 15 SP 1 bf 40 - 43 3.986594725574 -1.330270400641 -1.373159150593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 3.986594725574 -1.330270400641 -1.373159150593 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 5.006372564340 -2.351793429068 -2.838114624649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 5.006372564340 -2.351793429068 -2.838114624649 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.256308370055 -2.578579199229 0.147962770546 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 C7 Shell 20 SP 3 bf 53 - 56 2.256308370055 -2.578579199229 0.147962770546 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 C7 Shell 21 SP 1 bf 57 - 60 2.256308370055 -2.578579199229 0.147962770546 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.256308370055 -2.578579199229 0.147962770546 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.057077878701 -4.619808358662 -0.023029153408 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.057077878701 -4.619808358662 -0.023029153408 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.497276590315 -1.472109104968 2.677250831325 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 C9 Shell 26 SP 3 bf 70 - 73 1.497276590315 -1.472109104968 2.677250831325 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 C9 Shell 27 SP 1 bf 74 - 77 1.497276590315 -1.472109104968 2.677250831325 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.497276590315 -1.472109104968 2.677250831325 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.497241031622 1.472418788778 2.677076949089 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 C10 Shell 30 SP 3 bf 85 - 88 1.497241031622 1.472418788778 2.677076949089 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 C10 Shell 31 SP 1 bf 89 - 92 1.497241031622 1.472418788778 2.677076949089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.497241031622 1.472418788778 2.677076949089 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.342136573521 -2.236387481279 3.241618667596 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 -0.342136573521 -2.236387481279 3.241618667596 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.848689377442 2.158157170964 4.096793665963 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 2.848689377442 2.158157170964 4.096793665963 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.848930932148 -2.157641362558 4.096871647810 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.848930932148 -2.157641362558 4.096871647810 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.342260715382 2.236732231554 3.241102448539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -0.342260715382 2.236732231554 3.241102448539 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.543171133619 0.000057255182 0.791099828945 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 42 SP 3 bf 108 - 111 -4.543171133619 0.000057255182 0.791099828945 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 43 SP 1 bf 112 - 115 -4.543171133619 0.000057255182 0.791099828945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.543171133619 0.000057255182 0.791099828945 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.433372426450 -1.312700637233 -1.834811296894 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 C16 Shell 46 SP 3 bf 123 - 126 -1.433372426450 -1.312700637233 -1.834811296894 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 C16 Shell 47 SP 1 bf 127 - 130 -1.433372426450 -1.312700637233 -1.834811296894 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.433372426450 -1.312700637233 -1.834811296894 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.433367093440 1.312543311319 -1.834951518719 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 C17 Shell 50 SP 3 bf 138 - 141 -1.433367093440 1.312543311319 -1.834951518719 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 C17 Shell 51 SP 1 bf 142 - 145 -1.433367093440 1.312543311319 -1.834951518719 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.433367093440 1.312543311319 -1.834951518719 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.157552347800 0.000157657089 2.831154996327 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 -4.157552347800 0.000157657089 2.831154996327 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.956657418185 -2.541094789392 -3.386602129874 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 -0.956657418185 -2.541094789392 -3.386602129874 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.956615465877 2.540793587807 -3.386845400385 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 -0.956615465877 2.540793587807 -3.386845400385 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.590489298847 0.000045007758 0.453785985687 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 -6.590489298847 0.000045007758 0.453785985687 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431487955772 -2.169264178289 -0.350801039169 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 -3.431487955772 -2.169264178289 -0.350801039169 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 -3.431487955772 -2.169264178289 -0.350801039169 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431487955772 -2.169264178289 -0.350801039169 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431473915123 2.169263362122 -0.351018684937 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 -3.431473915123 2.169263362122 -0.351018684937 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 -3.431473915123 2.169263362122 -0.351018684937 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431473915123 2.169263362122 -0.351018684937 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 650.5333141299 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Excerise 2\Exo\b3lyp noeigen TS\Exo_Cyclohexadiene_dioxole_TS_freeze_b3lyp.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 2 cycles NFock= 2 Conv=0.74D-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. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.76D-13 9.66D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.45D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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 -1.01319 -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 -0.47020 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 0.14424 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 0.37013 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 1.09209 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39834 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 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 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 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 0.00004 -0.00011 -0.00022 2 2S -0.00014 -0.00005 0.00012 -0.00041 -0.00085 3 2PX 0.00000 -0.00002 -0.00003 0.00010 0.00008 4 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 5 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 6 3S 0.00112 0.00027 -0.00079 0.00148 0.00369 7 3PX 0.00001 0.00013 0.00019 -0.00090 -0.00076 8 3PY -0.00049 -0.00006 0.00067 -0.00036 -0.00137 9 3PZ -0.00003 -0.00023 -0.00037 0.00000 -0.00002 10 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 11 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 12 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 13 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 14 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 15 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 16 2 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 17 2S 0.00010 0.00001 -0.00025 -0.00007 0.00001 18 3 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 19 2S 0.00010 0.00004 -0.00007 -0.00010 -0.00006 20 2PX -0.00001 0.00000 0.00002 0.00007 0.00005 21 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 22 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 23 3S -0.00113 -0.00030 0.00019 0.00041 -0.00110 24 3PX 0.00045 0.00010 -0.00024 0.00002 0.00054 25 3PY 0.00022 -0.00015 -0.00025 0.00017 0.00035 26 3PZ -0.00028 -0.00001 0.00019 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0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00039 0.00000 -0.00113 0.00000 0.00661 181 3PX 0.00000 0.00005 0.00000 0.00000 0.00000 182 3PY -0.00063 0.00000 -0.00629 0.00000 -0.00516 183 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 185 4YY 0.00000 0.00000 0.00001 0.00000 -0.00029 186 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 3PX 0.26577 167 3PY 0.00000 0.26979 168 3PZ 0.00000 0.00000 0.30852 169 4XX 0.00000 0.00000 0.00000 0.00104 170 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 171 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 172 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 175 23 O 1S 0.00000 0.00002 0.00000 0.00000 0.00000 176 2S 0.00000 -0.00063 0.00000 0.00000 0.00000 177 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00629 0.00000 0.00000 0.00001 179 2PZ 0.00000 0.00000 0.00014 0.00000 0.00000 180 3S 0.00000 -0.00516 0.00000 -0.00002 -0.00029 181 3PX 0.00052 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02518 0.00000 -0.00006 0.00002 183 3PZ 0.00000 0.00000 0.00163 0.00000 0.00000 184 4XX 0.00000 -0.00006 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00002 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00005 0.00000 0.00000 0.00000 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00079 172 4XY 0.00000 0.00161 173 4XZ 0.00000 0.00000 0.00045 174 4YZ 0.00000 0.00000 0.00000 0.00151 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07557 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04159 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04102 181 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 182 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00051 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00047 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.50359 177 2PX 0.00000 0.64790 178 2PY 0.00000 0.00000 0.66561 179 2PZ 0.00000 0.00000 0.00000 0.71652 180 3S 0.45246 0.00000 0.00000 0.00000 0.75617 181 3PX 0.00000 0.20361 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21181 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.23211 0.00000 184 4XX -0.00156 0.00000 0.00000 0.00000 -0.00294 185 4YY -0.00456 0.00000 0.00000 0.00000 -0.01283 186 4ZZ -0.00299 0.00000 0.00000 0.00000 -0.00451 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.26577 182 3PY 0.00000 0.26980 183 3PZ 0.00000 0.00000 0.30851 184 4XX 0.00000 0.00000 0.00000 0.00104 185 4YY 0.00000 0.00000 0.00000 -0.00011 0.00294 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70383 3 2PX 0.61235 4 2PY 0.72535 5 2PZ 0.68244 6 3S 0.59619 7 3PX 0.32768 8 3PY 0.24310 9 3PZ 0.25795 10 4XX -0.01515 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00662 15 4YZ 0.00631 16 2 H 1S 0.53359 17 2S 0.34361 18 3 C 1S 1.99191 19 2S 0.70501 20 2PX 0.64895 21 2PY 0.74796 22 2PZ 0.68315 23 3S 0.50002 24 3PX 0.32197 25 3PY 0.20203 26 3PZ 0.30110 27 4XX -0.01176 28 4YY 0.00155 29 4ZZ -0.00528 30 4XY 0.00869 31 4XZ 0.00540 32 4YZ 0.00997 33 4 H 1S 0.53307 34 2S 0.35110 35 5 C 1S 1.99191 36 2S 0.70501 37 2PX 0.64895 38 2PY 0.74795 39 2PZ 0.68315 40 3S 0.50002 41 3PX 0.32196 42 3PY 0.20203 43 3PZ 0.30110 44 4XX -0.01176 45 4YY 0.00155 46 4ZZ -0.00528 47 4XY 0.00869 48 4XZ 0.00540 49 4YZ 0.00997 50 6 H 1S 0.53307 51 2S 0.35110 52 7 C 1S 1.99262 53 2S 0.70383 54 2PX 0.61236 55 2PY 0.72535 56 2PZ 0.68244 57 3S 0.59620 58 3PX 0.32767 59 3PY 0.24311 60 3PZ 0.25795 61 4XX -0.01515 62 4YY 0.01157 63 4ZZ -0.00535 64 4XY 0.00395 65 4XZ 0.00662 66 4YZ 0.00631 67 8 H 1S 0.53359 68 2S 0.34361 69 9 C 1S 1.99220 70 2S 0.68132 71 2PX 0.72499 72 2PY 0.68460 73 2PZ 0.69614 74 3S 0.58934 75 3PX 0.33283 76 3PY 0.27009 77 3PZ 0.28728 78 4XX 0.00505 79 4YY -0.00217 80 4ZZ -0.00062 81 4XY 0.00716 82 4XZ 0.00969 83 4YZ 0.00762 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72499 87 2PY 0.68460 88 2PZ 0.69614 89 3S 0.58935 90 3PX 0.33284 91 3PY 0.27010 92 3PZ 0.28727 93 4XX 0.00505 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00716 97 4XZ 0.00968 98 4YZ 0.00762 99 11 H 1S 0.53199 100 2S 0.32147 101 12 H 1S 0.52953 102 2S 0.32409 103 13 H 1S 0.52953 104 2S 0.32409 105 14 H 1S 0.53199 106 2S 0.32147 107 15 C 1S 1.99193 108 2S 0.70992 109 2PX 0.73000 110 2PY 0.53059 111 2PZ 0.72494 112 3S 0.45533 113 3PX 0.24764 114 3PY 0.09849 115 3PZ 0.23702 116 4XX 0.01406 117 4YY 0.00335 118 4ZZ 0.01373 119 4XY 0.01768 120 4XZ 0.00681 121 4YZ 0.01937 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59317 125 2PY 0.75710 126 2PZ 0.65429 127 3S 0.49498 128 3PX 0.25386 129 3PY 0.17399 130 3PZ 0.26762 131 4XX -0.00743 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99219 138 2S 0.70394 139 2PX 0.59317 140 2PY 0.75708 141 2PZ 0.65430 142 3S 0.49498 143 3PX 0.25387 144 3PY 0.17399 145 3PZ 0.26762 146 4XX -0.00743 147 4YY 0.00527 148 4ZZ -0.00003 149 4XY 0.01112 150 4XZ 0.01091 151 4YZ 0.01425 152 18 H 1S 0.54160 153 2S 0.31784 154 19 H 1S 0.52970 155 2S 0.30213 156 20 H 1S 0.52970 157 2S 0.30213 158 21 H 1S 0.54013 159 2S 0.30934 160 22 O 1S 1.99234 161 2S 0.89932 162 2PX 0.93697 163 2PY 0.96356 164 2PZ 1.01237 165 3S 1.00625 166 3PX 0.52122 167 3PY 0.55960 168 3PZ 0.56880 169 4XX 0.00128 170 4YY -0.00122 171 4ZZ -0.00484 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93697 178 2PY 0.96357 179 2PZ 1.01236 180 3S 1.00625 181 3PX 0.52122 182 3PY 0.55961 183 3PZ 0.56879 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00484 187 4XY 0.00766 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999259 0.361913 0.553426 -0.052127 -0.043944 0.006077 2 H 0.361913 0.613634 -0.042416 -0.007995 0.007379 -0.000145 3 C 0.553426 -0.042416 4.906217 0.367130 0.509928 -0.051750 4 H -0.052127 -0.007995 0.367130 0.624220 -0.051751 -0.007408 5 C -0.043944 0.007379 0.509928 -0.051751 4.906245 0.367131 6 H 0.006077 -0.000145 -0.051750 -0.007408 0.367131 0.624219 7 C -0.022710 0.000137 -0.043944 0.006077 0.553412 -0.052127 8 H 0.000137 -0.000004 0.007379 -0.000145 -0.042416 -0.007995 9 C -0.033025 0.005215 -0.031230 -0.000156 -0.023518 0.005698 10 C 0.374478 -0.051200 -0.023519 0.005698 -0.031231 -0.000156 11 H 0.001389 -0.000156 0.001073 0.000017 0.003493 -0.000199 12 H -0.039433 -0.000657 -0.005862 -0.000050 0.001687 -0.000001 13 H 0.002384 -0.000112 0.001688 -0.000001 -0.005864 -0.000050 14 H -0.033818 -0.000665 0.003492 -0.000199 0.001074 0.000017 15 C 0.000261 -0.000038 -0.000126 0.000000 -0.000126 0.000000 16 C -0.006324 0.001099 -0.022833 -0.000074 -0.016899 0.000631 17 C 0.109654 -0.008901 -0.016891 0.000631 -0.022836 -0.000074 18 H 0.000714 0.000009 -0.000062 0.000000 -0.000062 0.000000 19 H 0.001041 -0.000034 0.002106 0.000020 -0.004215 0.000298 20 H -0.018625 -0.000380 -0.004214 0.000298 0.002106 0.000020 21 H -0.000074 0.000000 0.000006 0.000000 0.000006 0.000000 22 O -0.000388 -0.000011 0.000474 0.000001 0.000580 -0.000014 23 O -0.010795 0.000523 0.000580 -0.000014 0.000474 0.000001 7 8 9 10 11 12 1 C -0.022710 0.000137 -0.033025 0.374478 0.001389 -0.039433 2 H 0.000137 -0.000004 0.005215 -0.051200 -0.000156 -0.000657 3 C -0.043944 0.007379 -0.031230 -0.023519 0.001073 -0.005862 4 H 0.006077 -0.000145 -0.000156 0.005698 0.000017 -0.000050 5 C 0.553412 -0.042416 -0.023518 -0.031231 0.003493 0.001687 6 H -0.052127 -0.007995 0.005698 -0.000156 -0.000199 -0.000001 7 C 4.999277 0.361914 0.374476 -0.033022 -0.033814 0.002384 8 H 0.361914 0.613633 -0.051200 0.005215 -0.000666 -0.000112 9 C 0.374476 -0.051200 5.060581 0.333679 0.352748 -0.034061 10 C -0.033022 0.005215 0.333679 5.060589 -0.027675 0.375819 11 H -0.033814 -0.000666 0.352748 -0.027675 0.605942 0.004405 12 H 0.002384 -0.000112 -0.034061 0.375819 0.004405 0.602096 13 H -0.039436 -0.000656 0.375820 -0.034060 -0.042568 -0.012447 14 H 0.001388 -0.000156 -0.027674 0.352745 -0.012411 -0.042569 15 C 0.000261 -0.000038 -0.000448 -0.000448 -0.000292 -0.000014 16 C 0.109661 -0.008903 -0.004122 -0.014420 -0.010505 0.000341 17 C -0.006324 0.001100 -0.014422 -0.004118 0.000553 0.002064 18 H 0.000714 0.000009 0.000522 0.000523 -0.001803 0.000088 19 H -0.018629 -0.000380 0.000461 0.000286 0.000522 0.000003 20 H 0.001041 -0.000034 0.000286 0.000461 -0.000050 -0.000059 21 H -0.000074 0.000000 0.000065 0.000065 0.000259 -0.000002 22 O -0.010798 0.000524 -0.004496 0.000320 0.013077 -0.000028 23 O -0.000389 -0.000011 0.000321 -0.004500 0.000124 0.000029 13 14 15 16 17 18 1 C 0.002384 -0.033818 0.000261 -0.006324 0.109654 0.000714 2 H -0.000112 -0.000665 -0.000038 0.001099 -0.008901 0.000009 3 C 0.001688 0.003492 -0.000126 -0.022833 -0.016891 -0.000062 4 H -0.000001 -0.000199 0.000000 -0.000074 0.000631 0.000000 5 C -0.005864 0.001074 -0.000126 -0.016899 -0.022836 -0.000062 6 H -0.000050 0.000017 0.000000 0.000631 -0.000074 0.000000 7 C -0.039436 0.001388 0.000261 0.109661 -0.006324 0.000714 8 H -0.000656 -0.000156 -0.000038 -0.008903 0.001100 0.000009 9 C 0.375820 -0.027674 -0.000448 -0.004122 -0.014422 0.000522 10 C -0.034060 0.352745 -0.000448 -0.014420 -0.004118 0.000523 11 H -0.042568 -0.012411 -0.000292 -0.010505 0.000553 -0.001803 12 H -0.012447 -0.042569 -0.000014 0.000341 0.002064 0.000088 13 H 0.602094 0.004405 -0.000014 0.002064 0.000341 0.000088 14 H 0.004405 0.605946 -0.000292 0.000553 -0.010511 -0.001804 15 C -0.000014 -0.000292 4.669061 -0.058175 -0.058175 0.360624 16 C 0.002064 0.000553 -0.058175 4.923716 0.490224 0.004887 17 C 0.000341 -0.010511 -0.058175 0.490224 4.923718 0.004887 18 H 0.000088 -0.001804 0.360624 0.004887 0.004887 0.665523 19 H -0.000059 -0.000050 0.005649 0.381031 -0.042178 -0.000394 20 H 0.000003 0.000522 0.005649 -0.042178 0.381029 -0.000394 21 H -0.000002 0.000259 0.366222 0.003982 0.003982 -0.072754 22 O 0.000029 0.000124 0.255655 0.230645 -0.039175 -0.050939 23 O -0.000028 0.013083 0.255653 -0.039175 0.230647 -0.050939 19 20 21 22 23 1 C 0.001041 -0.018625 -0.000074 -0.000388 -0.010795 2 H -0.000034 -0.000380 0.000000 -0.000011 0.000523 3 C 0.002106 -0.004214 0.000006 0.000474 0.000580 4 H 0.000020 0.000298 0.000000 0.000001 -0.000014 5 C -0.004215 0.002106 0.000006 0.000580 0.000474 6 H 0.000298 0.000020 0.000000 -0.000014 0.000001 7 C -0.018629 0.001041 -0.000074 -0.010798 -0.000389 8 H -0.000380 -0.000034 0.000000 0.000524 -0.000011 9 C 0.000461 0.000286 0.000065 -0.004496 0.000321 10 C 0.000286 0.000461 0.000065 0.000320 -0.004500 11 H 0.000522 -0.000050 0.000259 0.013077 0.000124 12 H 0.000003 -0.000059 -0.000002 -0.000028 0.000029 13 H -0.000059 0.000003 -0.000002 0.000029 -0.000028 14 H -0.000050 0.000522 0.000259 0.000124 0.013083 15 C 0.005649 0.005649 0.366222 0.255655 0.255653 16 C 0.381031 -0.042178 0.003982 0.230645 -0.039175 17 C -0.042178 0.381029 0.003982 -0.039175 0.230647 18 H -0.000394 -0.000394 -0.072754 -0.050939 -0.050939 19 H 0.540701 -0.000192 0.000081 -0.036733 0.002500 20 H -0.000192 0.540696 0.000081 0.002500 -0.036732 21 H 0.000081 0.000081 0.618314 -0.035474 -0.035474 22 O -0.036733 0.002500 -0.035474 8.190570 -0.042485 23 O 0.002500 -0.036732 -0.035474 -0.042485 8.190564 Mulliken charges: 1 1 C -0.149469 2 H 0.122803 3 C -0.110654 4 H 0.115827 5 C -0.110653 6 H 0.115826 7 C -0.149474 8 H 0.122806 9 C -0.285521 10 C -0.285528 11 H 0.146536 12 H 0.146376 13 H 0.146379 14 H 0.146542 15 C 0.199152 16 C 0.074774 17 C 0.074774 18 H 0.140560 19 H 0.168164 20 H 0.168163 21 H 0.150530 22 O -0.473958 23 O -0.473956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026666 3 C 0.005173 5 C 0.005173 7 C -0.026668 9 C 0.007395 10 C 0.007390 15 C 0.490241 16 C 0.242938 17 C 0.242938 22 O -0.473958 23 O -0.473956 APT charges: 1 1 C 0.123504 2 H -0.027093 3 C -0.099170 4 H 0.001911 5 C -0.099207 6 H 0.001912 7 C 0.123523 8 H -0.027089 9 C 0.068944 10 C 0.068939 11 H -0.021297 12 H -0.041895 13 H -0.041895 14 H -0.021292 15 C 0.788448 16 C 0.345735 17 C 0.345739 18 H -0.070691 19 H 0.008164 20 H 0.008166 21 H -0.078362 22 O -0.678487 23 O -0.678509 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096411 3 C -0.097258 5 C -0.097295 7 C 0.096434 9 C 0.005752 10 C 0.005753 15 C 0.639395 16 C 0.353899 17 C 0.353906 22 O -0.678487 23 O -0.678509 Electronic spatial extent (au): = 1462.8783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0614 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5921 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= -2.5921 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3328 YYY= -0.0007 ZZZ= -4.5894 XYY= 4.5858 XXY= 0.0007 XXZ= 2.3229 XZZ= -4.2930 YZZ= 0.0001 YYZ= -4.6297 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3515 YYYY= -454.0212 ZZZZ= -400.8068 XXXY= -0.0007 XXXZ= -25.2440 YYYX= 0.0009 YYYZ= 0.0006 ZZZX= 1.4211 ZZZY= -0.0010 XXYY= -270.3070 XXZZ= -230.4598 YYZZ= -137.0169 XXYZ= 0.0011 YYXZ= -2.4752 ZZXY= 0.0003 N-N= 6.505333141299D+02 E-N=-2.466035171042D+03 KE= 4.958567169707D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026210 2 O -19.176831 29.026292 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890010 7 O -10.186413 15.884504 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 2.296510 13 O -1.013195 2.785727 14 O -0.829083 1.400528 15 O -0.765909 1.721687 16 O -0.733695 1.473752 17 O -0.728677 1.513929 18 O -0.643758 1.895231 19 O -0.614529 1.756556 20 O -0.603988 1.457188 21 O -0.584675 1.408521 22 O -0.532373 1.336091 23 O -0.511537 1.178828 24 O -0.494177 0.996021 25 O -0.470195 1.352494 26 O -0.446713 1.573910 27 O -0.443552 1.142824 28 O -0.441049 1.573944 29 O -0.405579 1.357444 30 O -0.397902 1.212977 31 O -0.389634 1.719172 32 O -0.384146 1.292281 33 O -0.373287 1.574968 34 O -0.355257 2.366832 35 O -0.348816 1.413648 36 O -0.328580 1.796867 37 O -0.319424 1.470120 38 O -0.317078 1.391308 39 O -0.286258 1.368467 40 O -0.198005 1.279522 41 O -0.185597 1.798742 42 V -0.006986 1.479531 43 V 0.010187 1.673707 44 V 0.083785 0.940041 45 V 0.112324 0.984468 46 V 0.119132 1.770432 47 V 0.122471 1.842655 48 V 0.123159 1.000001 49 V 0.135170 1.073443 50 V 0.144245 1.535428 51 V 0.145258 1.041207 52 V 0.163940 1.653327 53 V 0.171443 1.388439 54 V 0.177647 1.367766 55 V 0.192699 1.270979 56 V 0.197768 2.353278 57 V 0.203002 1.219672 58 V 0.228873 1.314566 59 V 0.236119 1.143560 60 V 0.242718 1.412541 61 V 0.249117 1.439818 62 V 0.304390 1.683469 63 V 0.313626 1.479595 64 V 0.326618 1.752251 65 V 0.370134 2.525682 66 V 0.432160 1.929593 67 V 0.473980 1.814286 68 V 0.477972 1.842653 69 V 0.491399 1.616009 70 V 0.508302 2.036349 71 V 0.523168 2.095552 72 V 0.546530 2.522634 73 V 0.547873 1.755770 74 V 0.548669 2.108134 75 V 0.568905 2.371523 76 V 0.579347 2.171893 77 V 0.607436 2.323832 78 V 0.613355 1.950982 79 V 0.618227 1.942446 80 V 0.636306 2.358900 81 V 0.663090 2.521669 82 V 0.678634 2.532035 83 V 0.712831 2.399506 84 V 0.722928 2.418494 85 V 0.740943 2.512541 86 V 0.751901 2.579590 87 V 0.775360 2.174457 88 V 0.795751 2.393719 89 V 0.798774 2.614827 90 V 0.810699 2.533144 91 V 0.828475 2.500810 92 V 0.842093 2.285718 93 V 0.854433 2.766062 94 V 0.864506 2.706417 95 V 0.880608 2.597115 96 V 0.884453 2.489123 97 V 0.885198 2.710986 98 V 0.887090 2.868328 99 V 0.898055 2.577256 100 V 0.913842 2.700576 101 V 0.937168 2.656016 102 V 0.940300 2.589389 103 V 0.951232 2.714956 104 V 1.007937 2.256273 105 V 1.014393 2.336153 106 V 1.022958 2.836232 107 V 1.027241 2.465088 108 V 1.092085 3.076113 109 V 1.099202 2.654247 110 V 1.114146 2.823448 111 V 1.149210 2.616001 112 V 1.151858 2.999954 113 V 1.189450 2.470874 114 V 1.204051 2.548122 115 V 1.251270 2.394753 116 V 1.264397 2.522643 117 V 1.367269 2.620170 118 V 1.370446 2.851784 119 V 1.398335 2.557570 120 V 1.427072 2.655296 121 V 1.432161 2.569736 122 V 1.438594 2.643727 123 V 1.475739 2.604530 124 V 1.492044 2.727387 125 V 1.526425 2.731797 126 V 1.585287 2.729114 127 V 1.639984 2.848151 128 V 1.661087 2.867823 129 V 1.720438 2.847480 130 V 1.723417 2.956292 131 V 1.758455 2.890046 132 V 1.770893 3.084048 133 V 1.794191 3.089685 134 V 1.860011 3.080348 135 V 1.877776 3.223075 136 V 1.885339 3.369060 137 V 1.908419 3.243905 138 V 1.935614 3.247700 139 V 1.958247 3.419526 140 V 1.976517 3.549595 141 V 1.978374 3.699634 142 V 1.981020 3.551343 143 V 2.000539 3.502500 144 V 2.019370 3.666344 145 V 2.041586 3.521347 146 V 2.088895 3.490917 147 V 2.120237 3.689745 148 V 2.140820 3.517870 149 V 2.160219 3.640667 150 V 2.230110 3.505953 151 V 2.254877 3.549626 152 V 2.262030 3.557643 153 V 2.279886 3.600173 154 V 2.291939 3.680089 155 V 2.309601 3.817613 156 V 2.318544 3.601897 157 V 2.371179 3.779162 158 V 2.401509 3.844971 159 V 2.434365 3.875121 160 V 2.448090 3.771398 161 V 2.451439 3.854180 162 V 2.484077 3.927508 163 V 2.522265 3.909287 164 V 2.545384 4.007309 165 V 2.598901 4.362546 166 V 2.627403 4.427861 167 V 2.645180 4.262195 168 V 2.675689 4.223219 169 V 2.692960 4.304454 170 V 2.694418 4.369070 171 V 2.736158 4.291619 172 V 2.765929 4.303058 173 V 2.803891 4.577634 174 V 2.866863 4.485892 175 V 2.879940 4.651903 176 V 2.944566 4.768116 177 V 3.105770 4.916563 178 V 3.131191 4.838740 179 V 4.006235 10.862510 180 V 4.105769 10.794562 181 V 4.127666 10.147709 182 V 4.252018 10.394672 183 V 4.268091 10.250151 184 V 4.362064 10.479358 185 V 4.370178 10.258841 186 V 4.448574 10.340554 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874519 11.552604 Total kinetic energy from orbitals= 4.958567169707D+02 Exact polarizability: 121.188 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.011 -0.002 180.117 -8.212 -0.001 127.239 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 --- -528.8225 -6.5997 -0.0008 0.0004 0.0009 1.2780 Low frequencies --- 12.4823 98.5222 123.2633 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6054162 5.1133836 9.0115250 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 -- -528.8224 98.5174 123.2597 Red. masses -- 6.9480 4.2689 2.4721 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.1018 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.08 0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 2 1 0.16 0.06 0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 3 6 0.01 0.06 0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 4 1 -0.16 -0.01 -0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 5 6 0.01 -0.06 0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 6 1 -0.16 0.01 -0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 7 6 0.33 -0.08 0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 8 1 0.16 -0.06 0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 9 6 0.00 0.00 -0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 10 6 0.00 0.00 -0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 11 1 -0.03 -0.01 -0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 12 1 -0.11 -0.02 0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 13 1 -0.11 0.02 0.10 0.07 -0.10 0.02 0.06 0.01 0.02 14 1 -0.03 0.01 -0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 15 6 -0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 0.15 16 6 -0.28 0.10 -0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 17 6 -0.28 -0.10 -0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 0.06 19 1 0.23 -0.15 0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 20 1 0.23 0.15 0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 21 1 -0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 0.63 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 -- 135.1353 173.0515 200.0834 Red. masses -- 4.5139 4.0373 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4440 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 2 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 3 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 4 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 5 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 6 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 7 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 8 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 9 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 10 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 11 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 12 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 13 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 14 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 15 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 16 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 17 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 18 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 19 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 20 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 21 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 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 -- 244.2551 278.3681 369.6568 Red. masses -- 6.9581 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2554 0.6300 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 2 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 3 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 4 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 5 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 6 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 7 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 8 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 9 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 10 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 11 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 12 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 13 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 14 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 18 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 19 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 20 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 21 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 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 -- 507.8293 539.4783 592.9178 Red. masses -- 4.7174 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5674 0.8391 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.02 0.02 0.03 -0.14 -0.10 -0.04 0.01 2 1 -0.03 0.03 0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 3 6 -0.14 0.04 -0.20 0.21 0.14 0.00 0.04 -0.06 0.16 4 1 -0.31 -0.03 -0.37 0.45 0.05 0.11 0.18 0.04 0.33 5 6 0.14 0.04 0.20 -0.21 0.14 0.00 -0.04 -0.06 -0.16 6 1 0.31 -0.03 0.37 -0.45 0.05 -0.11 -0.18 0.04 -0.33 7 6 -0.11 0.05 -0.02 -0.02 0.03 0.14 0.11 -0.03 -0.01 8 1 0.03 0.03 -0.06 0.01 0.05 -0.10 -0.05 -0.02 0.02 9 6 -0.02 -0.11 0.05 -0.03 -0.15 0.16 0.01 0.06 -0.04 10 6 0.02 -0.11 -0.05 0.03 -0.15 -0.16 -0.01 0.06 0.04 11 1 0.02 -0.10 0.17 -0.08 -0.09 0.12 -0.05 0.08 -0.25 12 1 -0.10 -0.10 0.06 0.09 -0.09 -0.25 0.17 0.03 -0.11 13 1 0.10 -0.10 -0.06 -0.09 -0.09 0.25 -0.17 0.03 0.11 14 1 -0.02 -0.10 -0.17 0.08 -0.09 -0.12 0.05 0.08 0.25 15 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 17 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 18 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 19 1 0.13 0.03 0.12 0.10 -0.05 0.11 0.24 -0.04 0.23 20 1 -0.13 0.03 -0.12 -0.10 -0.05 -0.11 -0.24 -0.04 -0.23 21 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 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 -- 595.6406 707.3942 745.7552 Red. masses -- 5.4318 1.2350 5.6446 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.5998 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.31 -0.02 0.01 0.05 0.01 0.01 0.01 0.01 2 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 3 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 4 1 -0.03 -0.21 0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 5 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 6 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 7 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 8 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 9 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 10 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 11 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 12 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 13 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 14 1 0.09 -0.04 0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 15 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 16 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 17 6 0.05 -0.02 0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 18 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 19 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 20 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 21 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 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 -- 782.8950 811.9929 834.9204 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7264 0.0033 19.2697 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 2 1 -0.06 0.03 -0.08 0.47 0.14 0.25 -0.17 -0.05 -0.10 3 6 0.03 0.00 0.03 -0.10 -0.04 -0.02 0.06 0.01 0.00 4 1 -0.22 -0.09 -0.21 0.15 0.00 0.17 -0.14 -0.04 -0.18 5 6 0.03 0.00 0.03 0.10 -0.04 0.02 -0.06 0.01 0.00 6 1 -0.22 0.09 -0.21 -0.15 0.00 -0.17 0.14 -0.04 0.18 7 6 0.02 -0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 8 1 -0.06 -0.03 -0.08 -0.47 0.14 -0.25 0.17 -0.05 0.10 9 6 0.03 -0.03 0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 10 6 0.03 0.03 0.02 -0.03 -0.02 -0.03 0.02 0.01 0.06 11 1 -0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 -0.01 0.05 12 1 -0.15 0.12 0.15 0.06 -0.03 -0.11 -0.07 -0.02 0.15 13 1 -0.15 -0.12 0.15 -0.06 -0.03 0.11 0.07 -0.02 -0.15 14 1 -0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 -0.01 -0.05 15 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 16 6 0.01 -0.02 0.00 -0.08 0.07 0.02 -0.08 0.06 0.05 17 6 0.01 0.02 0.00 0.08 0.07 -0.02 0.08 0.06 -0.05 18 1 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 19 1 -0.36 0.21 -0.32 0.18 -0.05 0.21 0.36 -0.21 0.42 20 1 -0.37 -0.21 -0.32 -0.18 -0.05 -0.21 -0.36 -0.21 -0.42 21 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 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 -- 840.1785 855.6454 875.8237 Red. masses -- 2.2463 1.4310 3.2617 Frc consts -- 0.9343 0.6173 1.4741 IR Inten -- 0.0201 0.2015 20.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 2 1 -0.01 -0.07 0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 3 6 -0.05 -0.01 0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 4 1 -0.03 0.02 0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 5 6 -0.05 0.01 0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 6 1 -0.03 -0.02 0.09 0.26 0.01 0.14 0.13 0.01 0.10 7 6 -0.03 0.08 0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 8 1 -0.01 0.07 0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 9 6 0.11 0.14 -0.10 0.05 -0.06 0.08 -0.02 0.01 0.01 10 6 0.11 -0.14 -0.10 0.05 0.06 0.08 0.02 0.01 -0.01 11 1 -0.08 0.41 -0.35 -0.13 0.18 -0.17 -0.01 0.04 0.05 12 1 -0.21 0.15 0.06 -0.22 0.31 0.21 0.00 0.03 0.00 13 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 14 1 -0.08 -0.41 -0.35 -0.13 -0.18 -0.17 0.01 0.04 -0.05 15 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 17 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 1 0.04 -0.04 0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 20 1 0.04 0.04 0.03 0.18 0.12 0.16 0.35 0.38 0.20 21 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 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 -- 924.8034 948.6812 961.8722 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6118 48.4195 1.5861 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 2 1 0.05 -0.11 0.25 0.06 -0.02 0.08 0.50 0.07 0.15 3 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 4 1 -0.22 0.24 0.07 -0.22 0.03 -0.11 -0.24 -0.10 -0.20 5 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 6 1 0.22 0.24 -0.07 0.22 0.03 0.11 -0.24 0.10 -0.20 7 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 8 1 -0.05 -0.11 -0.26 -0.06 -0.02 -0.08 0.50 -0.07 0.15 9 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 10 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 11 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 12 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 13 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 14 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 16 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 17 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 18 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 19 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 20 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 21 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 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 -- 962.4940 1007.0705 1012.0955 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9712 19.6653 7.3888 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.02 -0.02 -0.03 -0.04 0.05 0.09 0.04 2 1 -0.13 -0.11 0.01 0.23 0.00 0.02 -0.49 0.00 -0.34 3 6 -0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 -0.06 0.05 4 1 0.51 0.13 0.33 -0.09 -0.01 -0.04 0.15 0.02 0.27 5 6 0.03 0.04 0.12 0.00 0.01 0.03 0.08 -0.06 -0.05 6 1 -0.51 0.13 -0.33 -0.09 0.01 -0.04 -0.15 0.02 -0.27 7 6 -0.01 -0.10 -0.02 -0.02 0.03 -0.04 -0.05 0.09 -0.04 8 1 0.13 -0.11 -0.01 0.23 0.00 0.02 0.49 0.00 0.33 9 6 -0.02 0.04 -0.06 0.01 -0.02 0.01 -0.02 -0.03 0.08 10 6 0.02 0.04 0.06 0.01 0.02 0.01 0.02 -0.03 -0.08 11 1 0.02 0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 0.05 12 1 -0.06 0.08 0.12 -0.04 0.12 0.00 0.01 -0.05 -0.06 13 1 0.06 0.08 -0.12 -0.04 -0.12 0.00 -0.01 -0.05 0.06 14 1 -0.02 0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 -0.05 15 6 0.00 0.03 0.00 0.27 0.00 -0.27 0.00 0.02 0.00 16 6 0.01 0.01 0.01 -0.21 0.06 0.18 -0.02 0.02 -0.01 17 6 -0.01 0.01 -0.01 -0.21 -0.06 0.18 0.02 0.02 0.01 18 1 0.00 0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 19 1 0.07 0.04 0.01 -0.15 0.24 0.08 0.08 -0.01 0.05 20 1 -0.07 0.04 -0.01 -0.15 -0.24 0.08 -0.08 -0.01 -0.05 21 1 0.00 0.06 0.00 0.27 0.00 -0.26 0.00 0.02 0.00 22 8 0.00 -0.02 0.00 0.05 0.17 -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 -- 1022.2372 1053.6318 1071.1432 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1888 5.9468 96.9602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 2 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 3 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 4 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 5 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 6 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 7 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 8 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 9 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 10 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 11 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 12 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 13 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 14 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 15 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 16 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 17 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 18 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 19 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 20 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 21 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 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 -- 1095.3059 1111.4549 1158.1910 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6398 0.6255 6.9894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 2 1 0.04 0.03 0.01 -0.10 0.03 0.31 -0.02 0.00 0.02 3 6 -0.02 -0.01 0.01 0.04 0.10 -0.03 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 -0.13 0.47 0.10 0.01 -0.02 -0.01 5 6 0.02 -0.01 -0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.02 -0.13 -0.47 0.10 0.01 0.02 -0.01 7 6 0.02 0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 8 1 -0.04 0.03 -0.01 -0.10 -0.03 0.31 -0.02 0.00 0.02 9 6 -0.04 0.00 -0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 10 6 0.04 0.00 0.01 0.02 0.11 -0.05 0.00 0.00 0.00 11 1 0.01 -0.05 0.09 0.01 -0.16 -0.12 0.01 -0.03 -0.02 12 1 -0.05 0.01 0.08 0.03 0.24 -0.11 -0.01 -0.03 0.02 13 1 0.05 0.01 -0.08 0.03 -0.24 -0.11 -0.01 0.03 0.02 14 1 -0.01 -0.05 -0.09 0.01 0.16 -0.12 0.01 0.03 -0.02 15 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.12 0.00 0.14 16 6 -0.13 0.00 0.21 0.01 -0.01 0.00 -0.02 -0.01 0.01 17 6 0.13 0.00 -0.21 0.01 0.01 0.00 -0.02 0.01 0.01 18 1 0.00 -0.19 0.00 0.01 0.00 -0.01 -0.61 0.00 0.29 19 1 -0.58 0.12 -0.04 -0.03 -0.03 0.00 -0.02 -0.01 0.01 20 1 0.58 0.12 0.04 -0.03 0.03 0.00 -0.02 0.01 0.01 21 1 0.00 -0.16 0.00 0.01 0.00 -0.01 0.27 0.00 -0.65 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 -- 1184.5440 1184.7830 1206.1958 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0141 0.0017 208.2488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.04 0.04 0.05 0.01 -0.01 0.00 2 1 -0.18 0.02 0.37 -0.29 0.05 0.46 -0.10 0.00 0.18 3 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 -0.01 0.00 4 1 0.17 -0.38 -0.15 0.16 -0.36 -0.15 0.10 -0.23 -0.09 5 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 0.01 0.00 6 1 0.17 0.38 -0.15 -0.16 -0.36 0.15 0.10 0.23 -0.09 7 6 -0.02 0.00 0.01 0.04 0.04 -0.05 0.01 0.01 0.00 8 1 -0.18 -0.02 0.37 0.29 0.05 -0.46 -0.10 0.00 0.18 9 6 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 10 6 0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 11 1 0.06 -0.28 -0.19 -0.01 0.06 0.04 -0.02 0.01 0.02 12 1 -0.02 -0.03 0.05 0.01 0.10 -0.05 0.07 0.27 -0.20 13 1 -0.02 0.03 0.05 -0.01 0.10 0.05 0.07 -0.27 -0.20 14 1 0.06 0.28 -0.19 0.01 0.06 -0.04 -0.02 -0.01 0.02 15 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 16 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 17 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 18 1 0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 19 1 0.00 -0.03 0.05 0.00 0.00 -0.01 0.31 0.31 -0.18 20 1 0.00 0.03 0.05 0.00 0.00 0.01 0.31 -0.31 -0.18 21 1 -0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 -0.09 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 -- 1208.1144 1236.3029 1298.8963 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2964 3.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 2 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 1 0.00 0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 6 1 0.00 0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 7 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 8 1 -0.01 0.00 0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 9 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 10 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 11 1 0.00 0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 12 1 0.00 -0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 13 1 0.00 -0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 14 1 0.00 0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 15 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 17 6 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 18 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 19 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 20 1 -0.02 0.03 0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 21 1 0.00 -0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 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 -- 1307.2809 1318.7106 1371.3559 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 2 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 3 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 4 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 5 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 6 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 7 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 8 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 9 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 10 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 11 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 12 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 13 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 14 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 17 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 19 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 20 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 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 -- 1403.4391 1453.8221 1464.5504 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0513 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 2 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 3 6 -0.01 0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 4 1 0.20 -0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 5 6 0.01 0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 6 1 -0.20 -0.39 0.16 0.05 0.07 0.00 0.00 -0.01 0.01 7 6 0.04 -0.04 -0.09 0.02 0.05 -0.08 0.00 0.00 0.00 8 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 9 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 10 6 0.03 0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 11 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 12 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 13 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 14 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 15 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 17 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 18 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 19 1 0.01 0.00 0.01 -0.39 -0.15 0.17 0.10 0.14 -0.05 20 1 -0.01 0.00 -0.01 -0.39 0.15 0.17 -0.10 0.14 0.05 21 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.64 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 -- 1482.8115 1521.1443 1540.2817 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0296 1.3327 6.2115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 2 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 3 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 4 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 5 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 6 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 7 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 8 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 9 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 10 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 11 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 12 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 13 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 14 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 15 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 16 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 17 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 18 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 19 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 20 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 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 -- 1559.5850 1583.0519 1601.7097 Red. masses -- 2.9911 1.0960 3.6474 Frc consts -- 4.2864 1.6183 5.5132 IR Inten -- 8.0783 7.1272 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 0.08 0.17 2 1 0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 0.10 -0.25 3 6 -0.07 0.22 0.05 0.00 0.00 0.00 0.16 -0.12 -0.16 4 1 0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 0.45 0.04 5 6 -0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 6 1 0.15 0.21 -0.10 0.00 0.00 0.00 0.09 0.45 -0.04 7 6 0.05 0.08 -0.06 0.00 0.00 0.00 0.14 0.08 -0.17 8 1 0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 0.10 0.25 9 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 10 6 0.01 0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 11 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 0.04 -0.01 0.23 12 1 -0.28 0.08 0.22 0.04 -0.03 -0.03 0.11 -0.07 -0.09 13 1 -0.28 -0.08 0.22 0.04 0.03 -0.03 -0.11 -0.06 0.09 14 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 -0.04 -0.01 -0.23 15 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 19 1 0.09 0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 20 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 0.01 21 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 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 -- 3017.4193 3020.9109 3036.3423 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5765 106.7041 72.4720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 10 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 11 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 12 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 13 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 14 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 15 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 0.19 0.00 0.82 0.01 0.00 0.05 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 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 55 56 57 A A A Frequencies -- 3061.1910 3069.1173 3087.3867 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4812 7.6577 35.9232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 10 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 11 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 12 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 13 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 14 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 15 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 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 58 59 60 A A A Frequencies -- 3153.4884 3159.2493 3171.8830 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9212 5.7967 49.5595 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 2 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 3 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 4 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 5 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 6 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 7 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 8 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 12 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 13 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 14 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 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 61 62 63 A A A Frequencies -- 3185.8075 3290.9011 3307.6400 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7696 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -0.01 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 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 20 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 -- 944.856271782.035651902.37195 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00001 Z 0.01599 -0.00001 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 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.7 (Joules/Mol) 121.69901 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.34 194.43 248.98 287.88 (Kelvin) 351.43 400.51 531.85 730.65 776.19 853.08 856.99 1017.78 1072.97 1126.41 1168.28 1201.26 1208.83 1231.08 1260.11 1330.58 1364.94 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 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 4346.41 4368.61 4404.37 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= 0.159505 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= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.078 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 23.560 Vibration 1 0.604 1.950 3.483 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 0.429691D-73 -73.366844 -168.933401 Total V=0 0.690308D+16 15.839043 36.470745 Vib (Bot) 0.909791D-87 -87.041058 -200.419444 Vib (Bot) 1 0.208375D+01 0.318847 0.734171 Vib (Bot) 2 0.165668D+01 0.219237 0.504813 Vib (Bot) 3 0.150662D+01 0.178005 0.409871 Vib (Bot) 4 0.116337D+01 0.065720 0.151325 Vib (Bot) 5 0.996529D+00 -0.001510 -0.003477 Vib (Bot) 6 0.801203D+00 -0.096258 -0.221641 Vib (Bot) 7 0.691268D+00 -0.160354 -0.369228 Vib (Bot) 8 0.492624D+00 -0.307485 -0.708010 Vib (Bot) 9 0.321383D+00 -0.492977 -1.135122 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253672D+00 -0.595728 -1.371715 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146160D+03 2.164829 4.984702 Vib (V=0) 1 0.264290D+01 0.422081 0.971878 Vib (V=0) 2 0.223048D+01 0.348399 0.802218 Vib (V=0) 3 0.208742D+01 0.319611 0.735931 Vib (V=0) 4 0.176627D+01 0.247057 0.568870 Vib (V=0) 5 0.161493D+01 0.208154 0.479292 Vib (V=0) 6 0.144442D+01 0.159693 0.367707 Vib (V=0) 7 0.135314D+01 0.131343 0.302429 Vib (V=0) 8 0.120191D+01 0.079872 0.183912 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 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 0.640671D+06 5.806635 13.370272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001172 0.000003093 -0.000000457 2 1 0.000000572 0.000000198 -0.000001796 3 6 0.000001619 -0.000001316 0.000002839 4 1 0.000000855 0.000000166 -0.000000683 5 6 -0.000001228 0.000000324 0.000001231 6 1 0.000000683 -0.000000244 -0.000000456 7 6 0.000001175 -0.000000907 -0.000000196 8 1 -0.000000368 -0.000000011 -0.000001456 9 6 -0.000000017 -0.000000025 0.000002241 10 6 -0.000000121 -0.000000677 0.000000502 11 1 0.000000559 0.000001088 -0.000001128 12 1 -0.000000294 -0.000000440 0.000000412 13 1 0.000000348 0.000000391 0.000000823 14 1 0.000000791 -0.000001029 0.000000734 15 6 0.000002128 -0.000000110 -0.000000438 16 6 -0.000004521 0.000001913 -0.000000553 17 6 -0.000000893 -0.000002137 -0.000001157 18 1 -0.000001413 -0.000000166 -0.000001609 19 1 -0.000000824 0.000000300 -0.000000025 20 1 -0.000001082 -0.000000027 0.000000674 21 1 -0.000000399 -0.000000280 -0.000000187 22 8 0.000002392 0.000001986 0.000000308 23 8 0.000001209 -0.000002090 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004521 RMS 0.000001250 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002883 RMS 0.000000606 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 0.04650 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 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 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: R11 R4 D89 D91 D95 1 -0.56539 -0.56536 -0.16959 0.16959 0.14496 D98 D87 D85 R23 D30 1 -0.14495 -0.11838 0.11837 0.11436 -0.11054 Angle between quadratic step and forces= 75.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006639 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R2 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R4 4.37597 0.00000 0.00000 -0.00007 -0.00007 4.37590 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R7 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R8 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 4.37580 0.00000 0.00000 0.00010 0.00010 4.37589 R12 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R16 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R17 4.44162 0.00000 0.00000 -0.00047 -0.00047 4.44116 R18 4.44148 0.00000 0.00000 -0.00033 -0.00033 4.44116 R19 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R22 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 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 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 A1 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A2 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A3 1.73929 0.00000 0.00000 -0.00006 -0.00006 1.73924 A4 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09878 A5 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A6 1.63572 0.00000 0.00000 0.00007 0.00007 1.63578 A7 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A8 2.06742 0.00000 0.00000 0.00000 0.00000 2.06741 A9 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A10 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A11 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A12 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A13 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A14 2.09876 0.00000 0.00000 0.00002 0.00002 2.09878 A15 1.72737 0.00000 0.00000 -0.00004 -0.00004 1.72734 A16 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A17 1.73924 0.00000 0.00000 -0.00001 -0.00001 1.73924 A18 1.63579 0.00000 0.00000 -0.00001 -0.00001 1.63579 A19 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.91101 0.00000 0.00000 -0.00002 -0.00002 1.91100 A21 1.87945 0.00000 0.00000 0.00001 0.00001 1.87947 A22 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A23 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A24 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A25 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A26 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87947 A27 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A28 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A29 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A30 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A31 2.15572 0.00000 0.00000 -0.00004 -0.00004 2.15568 A32 2.15580 0.00000 0.00000 -0.00012 -0.00012 2.15568 A33 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A35 1.91789 0.00000 0.00000 -0.00001 0.00000 1.91789 A36 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A37 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A38 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A39 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86429 A40 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A41 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A42 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A43 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.86429 0.00000 0.00000 0.00001 0.00001 1.86429 A46 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54413 A47 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A48 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A49 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A50 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A51 1.05541 0.00000 0.00000 0.00012 0.00012 1.05553 A52 1.82382 0.00000 0.00000 0.00017 0.00017 1.82398 A53 1.82375 0.00000 0.00000 0.00023 0.00023 1.82398 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 -0.09751 0.00000 0.00000 -0.00003 -0.00003 -0.09754 D2 -2.99632 0.00000 0.00000 0.00003 0.00003 -2.99630 D3 -2.78347 0.00000 0.00000 -0.00003 -0.00003 -2.78350 D4 0.60091 0.00000 0.00000 0.00002 0.00002 0.60092 D5 1.76003 0.00000 0.00000 -0.00010 -0.00010 1.75993 D6 -1.13878 0.00000 0.00000 -0.00005 -0.00005 -1.13883 D7 3.01208 0.00000 0.00000 -0.00008 -0.00008 3.01200 D8 -1.16591 0.00000 0.00000 -0.00009 -0.00009 -1.16600 D9 0.83127 0.00000 0.00000 -0.00010 -0.00010 0.83118 D10 -0.56913 0.00000 0.00000 -0.00008 -0.00008 -0.56921 D11 1.53607 0.00000 0.00000 -0.00009 -0.00009 1.53598 D12 -2.74994 0.00000 0.00000 -0.00009 -0.00009 -2.75003 D13 1.22224 0.00000 0.00000 -0.00006 -0.00006 1.22219 D14 -2.95575 0.00000 0.00000 -0.00007 -0.00007 -2.95582 D15 -0.95857 0.00000 0.00000 -0.00007 -0.00007 -0.95864 D16 3.11375 0.00000 0.00000 0.00001 0.00001 3.11376 D17 0.87101 0.00000 0.00000 0.00001 0.00001 0.87103 D18 -1.13517 0.00000 0.00000 0.00003 0.00003 -1.13514 D19 0.98649 0.00000 0.00000 0.00003 0.00003 0.98652 D20 -1.25625 0.00000 0.00000 0.00004 0.00004 -1.25622 D21 3.02075 0.00000 0.00000 0.00005 0.00005 3.02080 D22 -1.13277 0.00000 0.00000 0.00003 0.00003 -1.13274 D23 2.90768 0.00000 0.00000 0.00003 0.00003 2.90771 D24 0.90149 0.00000 0.00000 0.00005 0.00005 0.90154 D25 2.90006 0.00000 0.00000 -0.00004 -0.00004 2.90002 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D27 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D28 -2.90009 0.00000 0.00000 0.00006 0.00006 -2.90002 D29 2.99634 0.00000 0.00000 -0.00004 -0.00004 2.99630 D30 -0.60094 0.00000 0.00000 0.00002 0.00002 -0.60093 D31 1.13884 0.00000 0.00000 -0.00001 -0.00001 1.13883 D32 0.09753 0.00000 0.00000 0.00000 0.00000 0.09754 D33 2.78343 0.00000 0.00000 0.00007 0.00007 2.78350 D34 -1.75996 0.00000 0.00000 0.00004 0.00004 -1.75993 D35 0.56929 0.00000 0.00000 -0.00008 -0.00008 0.56921 D36 2.75012 0.00000 0.00000 -0.00008 -0.00008 2.75004 D37 -1.53589 0.00000 0.00000 -0.00008 -0.00008 -1.53597 D38 -3.01198 0.00000 0.00000 -0.00002 -0.00002 -3.01200 D39 -0.83115 0.00000 0.00000 -0.00002 -0.00002 -0.83118 D40 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16600 D41 -1.22215 0.00000 0.00000 -0.00004 -0.00004 -1.22219 D42 0.95868 0.00000 0.00000 -0.00004 -0.00004 0.95864 D43 2.95586 0.00000 0.00000 -0.00004 -0.00004 2.95582 D44 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D45 1.25621 0.00000 0.00000 0.00000 0.00000 1.25621 D46 -3.02079 0.00000 0.00000 -0.00001 -0.00001 -3.02080 D47 -3.11378 0.00000 0.00000 0.00003 0.00003 -3.11376 D48 -0.87105 0.00000 0.00000 0.00002 0.00002 -0.87103 D49 1.13513 0.00000 0.00000 0.00001 0.00001 1.13514 D50 1.13273 0.00000 0.00000 0.00001 0.00001 1.13274 D51 -2.90772 0.00000 0.00000 0.00001 0.00001 -2.90771 D52 -0.90154 0.00000 0.00000 0.00000 0.00000 -0.90154 D53 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D54 -2.08930 0.00000 0.00000 0.00012 0.00012 -2.08918 D55 2.15987 0.00000 0.00000 0.00012 0.00012 2.15999 D56 -2.16011 0.00000 0.00000 0.00012 0.00012 -2.15999 D57 2.03388 0.00000 0.00000 0.00013 0.00013 2.03401 D58 -0.00014 0.00000 0.00000 0.00013 0.00013 0.00000 D59 2.08907 0.00000 0.00000 0.00011 0.00011 2.08918 D60 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D61 -2.03414 0.00000 0.00000 0.00013 0.00013 -2.03401 D62 -1.77118 0.00000 0.00000 -0.00006 -0.00006 -1.77124 D63 0.42039 0.00000 0.00000 -0.00007 -0.00007 0.42032 D64 2.49230 0.00000 0.00000 -0.00007 -0.00007 2.49224 D65 1.77134 0.00000 0.00000 -0.00010 -0.00010 1.77124 D66 -0.42021 0.00000 0.00000 -0.00011 -0.00011 -0.42031 D67 -2.49213 0.00000 0.00000 -0.00011 -0.00011 -2.49223 D68 -0.45443 0.00000 0.00000 0.00000 0.00000 -0.45443 D69 1.26756 0.00000 0.00000 0.00020 0.00020 1.26777 D70 0.45436 0.00000 0.00000 0.00007 0.00007 0.45443 D71 -1.26775 0.00000 0.00000 -0.00002 -0.00002 -1.26777 D72 2.59462 0.00000 0.00000 -0.00010 -0.00010 2.59452 D73 -2.59461 0.00000 0.00000 0.00009 0.00009 -2.59452 D74 0.48242 0.00000 0.00000 -0.00010 -0.00010 0.48232 D75 1.57638 0.00000 0.00000 0.00008 0.00008 1.57646 D76 -1.57637 0.00000 0.00000 -0.00009 -0.00009 -1.57646 D77 -0.48241 0.00000 0.00000 0.00009 0.00009 -0.48232 D78 -1.92747 0.00000 0.00000 0.00027 0.00027 -1.92720 D79 2.24066 0.00000 0.00000 0.00026 0.00026 2.24092 D80 0.15814 0.00000 0.00000 0.00026 0.00026 0.15839 D81 1.92747 0.00000 0.00000 -0.00027 -0.00027 1.92720 D82 -2.24066 0.00000 0.00000 -0.00026 -0.00026 -2.24092 D83 -0.15813 0.00000 0.00000 -0.00026 -0.00026 -0.15839 D84 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D85 1.76582 0.00000 0.00000 -0.00004 -0.00004 1.76578 D86 -2.00969 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D87 -1.76583 0.00000 0.00000 0.00005 0.00005 -1.76578 D88 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D89 2.50765 0.00000 0.00000 0.00000 0.00000 2.50764 D90 2.00971 0.00000 0.00000 0.00005 0.00005 2.00976 D91 -2.50766 0.00000 0.00000 0.00002 0.00002 -2.50765 D92 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D93 1.91015 0.00000 0.00000 -0.00014 -0.00014 1.91001 D94 -0.09877 0.00000 0.00000 -0.00016 -0.00016 -0.09893 D95 -2.69563 0.00000 0.00000 -0.00017 -0.00017 -2.69580 D96 -1.91014 0.00000 0.00000 0.00014 0.00014 -1.91000 D97 0.09876 0.00000 0.00000 0.00016 0.00016 0.09893 D98 2.69565 0.00000 0.00000 0.00015 0.00015 2.69580 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000474 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.202194D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3157 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4078 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0883 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3866 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(7,16) 2.3156 -DE/DX = 0.0 ! ! R12 R(9,10) 1.5582 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(9,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0989 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0955 -DE/DX = 0.0 ! ! R17 R(11,18) 2.3504 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3503 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4244 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.222 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.5327 -DE/DX = 0.0 ! ! A3 A(2,1,17) 99.6542 -DE/DX = 0.0 ! ! A4 A(3,1,10) 120.2515 -DE/DX = 0.0 ! ! A5 A(3,1,17) 98.9698 -DE/DX = 0.0 ! ! A6 A(10,1,17) 93.7197 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.2858 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.4542 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7792 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.7792 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.4538 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.2861 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.2223 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.2499 -DE/DX = 0.0 ! ! A15 A(5,7,16) 98.9711 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.5327 -DE/DX = 0.0 ! ! A17 A(8,7,16) 99.6514 -DE/DX = 0.0 ! ! A18 A(9,7,16) 93.7241 -DE/DX = 0.0 ! ! A19 A(7,9,10) 112.7308 -DE/DX = 0.0 ! ! A20 A(7,9,11) 109.4929 -DE/DX = 0.0 ! ! A21 A(7,9,13) 107.6847 -DE/DX = 0.0 ! ! A22 A(10,9,11) 111.6645 -DE/DX = 0.0 ! ! A23 A(10,9,13) 109.2792 -DE/DX = 0.0 ! ! A24 A(11,9,13) 105.6692 -DE/DX = 0.0 ! ! A25 A(1,10,9) 112.7304 -DE/DX = 0.0 ! ! A26 A(1,10,12) 107.6862 -DE/DX = 0.0 ! ! A27 A(1,10,14) 109.4915 -DE/DX = 0.0 ! ! A28 A(9,10,12) 109.2794 -DE/DX = 0.0 ! ! A29 A(9,10,14) 111.6649 -DE/DX = 0.0 ! ! A30 A(12,10,14) 105.6691 -DE/DX = 0.0 ! ! A31 A(9,11,18) 123.5137 -DE/DX = 0.0 ! ! A32 A(10,14,18) 123.5183 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0599 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8871 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8871 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7872 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7873 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3908 -DE/DX = 0.0 ! ! A39 A(7,16,17) 106.8169 -DE/DX = 0.0 ! ! A40 A(7,16,19) 88.475 -DE/DX = 0.0 ! ! A41 A(7,16,22) 106.8862 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1117 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9928 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2779 -DE/DX = 0.0 ! ! A45 A(1,17,16) 106.8158 -DE/DX = 0.0 ! ! A46 A(1,17,20) 88.4738 -DE/DX = 0.0 ! ! A47 A(1,17,23) 106.8871 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1125 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9926 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.2783 -DE/DX = 0.0 ! ! A51 A(11,18,14) 60.4708 -DE/DX = 0.0 ! ! A52 A(11,18,15) 104.497 -DE/DX = 0.0 ! ! A53 A(14,18,15) 104.4933 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.883 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.883 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -5.5868 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -171.6766 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -159.4808 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 34.4294 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 100.8424 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -65.2474 -DE/DX = 0.0 ! ! D7 D(2,1,10,9) 172.5797 -DE/DX = 0.0 ! ! D8 D(2,1,10,12) -66.8015 -DE/DX = 0.0 ! ! D9 D(2,1,10,14) 47.6284 -DE/DX = 0.0 ! ! D10 D(3,1,10,9) -32.6086 -DE/DX = 0.0 ! ! D11 D(3,1,10,12) 88.0102 -DE/DX = 0.0 ! ! D12 D(3,1,10,14) -157.5599 -DE/DX = 0.0 ! ! D13 D(17,1,10,9) 70.0294 -DE/DX = 0.0 ! ! D14 D(17,1,10,12) -169.3519 -DE/DX = 0.0 ! ! D15 D(17,1,10,14) -54.922 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) 178.4048 -DE/DX = 0.0 ! ! D17 D(2,1,17,20) 49.9053 -DE/DX = 0.0 ! ! D18 D(2,1,17,23) -65.0406 -DE/DX = 0.0 ! ! D19 D(3,1,17,16) 56.5215 -DE/DX = 0.0 ! ! D20 D(3,1,17,20) -71.978 -DE/DX = 0.0 ! ! D21 D(3,1,17,23) 173.0762 -DE/DX = 0.0 ! ! D22 D(10,1,17,16) -64.9028 -DE/DX = 0.0 ! ! D23 D(10,1,17,20) 166.5977 -DE/DX = 0.0 ! ! D24 D(10,1,17,23) 51.6518 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 166.1613 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) -0.0005 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0009 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -166.1626 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 171.6777 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -34.4316 -DE/DX = 0.0 ! ! D31 D(3,5,7,16) 65.2509 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 5.5883 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 159.479 -DE/DX = 0.0 ! ! D34 D(6,5,7,16) -100.8385 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 32.6179 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) 157.57 -DE/DX = 0.0 ! ! D37 D(5,7,9,13) -88.0 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -172.5736 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) -47.6214 -DE/DX = 0.0 ! ! D40 D(8,7,9,13) 66.8086 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) -70.0241 -DE/DX = 0.0 ! ! D42 D(16,7,9,11) 54.9281 -DE/DX = 0.0 ! ! D43 D(16,7,9,13) 169.3581 -DE/DX = 0.0 ! ! D44 D(5,7,16,17) -56.5235 -DE/DX = 0.0 ! ! D45 D(5,7,16,19) 71.9757 -DE/DX = 0.0 ! ! D46 D(5,7,16,22) -173.0786 -DE/DX = 0.0 ! ! D47 D(8,7,16,17) -178.4067 -DE/DX = 0.0 ! ! D48 D(8,7,16,19) -49.9074 -DE/DX = 0.0 ! ! D49 D(8,7,16,22) 65.0383 -DE/DX = 0.0 ! ! D50 D(9,7,16,17) 64.9004 -DE/DX = 0.0 ! ! D51 D(9,7,16,19) -166.6003 -DE/DX = 0.0 ! ! D52 D(9,7,16,22) -51.6546 -DE/DX = 0.0 ! ! D53 D(7,9,10,1) -0.0059 -DE/DX = 0.0 ! ! D54 D(7,9,10,12) -119.7082 -DE/DX = 0.0 ! ! D55 D(7,9,10,14) 123.7515 -DE/DX = 0.0 ! ! D56 D(11,9,10,1) -123.7652 -DE/DX = 0.0 ! ! D57 D(11,9,10,12) 116.5325 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) -0.0078 -DE/DX = 0.0 ! ! D59 D(13,9,10,1) 119.6947 -DE/DX = 0.0 ! ! D60 D(13,9,10,12) -0.0076 -DE/DX = 0.0 ! ! D61 D(13,9,10,14) -116.5478 -DE/DX = 0.0 ! ! D62 D(7,9,11,18) -101.481 -DE/DX = 0.0 ! ! D63 D(10,9,11,18) 24.0865 -DE/DX = 0.0 ! ! D64 D(13,9,11,18) 142.7984 -DE/DX = 0.0 ! ! D65 D(1,10,14,18) 101.4902 -DE/DX = 0.0 ! ! D66 D(9,10,14,18) -24.0761 -DE/DX = 0.0 ! ! D67 D(12,10,14,18) -142.7884 -DE/DX = 0.0 ! ! D68 D(9,11,18,14) -26.0371 -DE/DX = 0.0 ! ! D69 D(9,11,18,15) 72.6261 -DE/DX = 0.0 ! ! D70 D(10,14,18,11) 26.0326 -DE/DX = 0.0 ! ! D71 D(10,14,18,15) -72.6369 -DE/DX = 0.0 ! ! D72 D(21,15,18,11) 148.6607 -DE/DX = 0.0 ! ! D73 D(21,15,18,14) -148.6601 -DE/DX = 0.0 ! ! D74 D(22,15,18,11) 27.6407 -DE/DX = 0.0 ! ! D75 D(22,15,18,14) 90.3199 -DE/DX = 0.0 ! ! D76 D(23,15,18,11) -90.3192 -DE/DX = 0.0 ! ! D77 D(23,15,18,14) -27.6401 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -110.4357 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 128.3805 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) 9.0605 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 110.4359 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -128.3802 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) -9.0603 -DE/DX = 0.0 ! ! D84 D(7,16,17,1) 0.0007 -DE/DX = 0.0 ! ! D85 D(7,16,17,20) 101.1741 -DE/DX = 0.0 ! ! D86 D(7,16,17,23) -115.147 -DE/DX = 0.0 ! ! D87 D(19,16,17,1) -101.1748 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0014 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) 143.6775 -DE/DX = 0.0 ! ! D90 D(22,16,17,1) 115.148 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) -143.6785 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) 0.0003 -DE/DX = 0.0 ! ! D93 D(7,16,22,15) 109.4434 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) -5.6592 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) -154.4482 -DE/DX = 0.0 ! ! D96 D(1,17,23,15) -109.443 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) 5.6586 -DE/DX = 0.0 ! ! D98 D(20,17,23,15) 154.4493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d)|C9H12O2|JJB215|28- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.1757704865,-1.3647560189,0.1 176029199|H,-1.073208451,-2.4449838596,0.0245256688|C,-2.1182050404,-0 .7050568428,-0.6565334738|H,-2.683599494,-1.2464089052,-1.4126165595|C ,-2.118584535,0.7026971239,-0.6578117253|H,-2.6842587627,1.2423705669, -1.4148850718|C,-1.1765100642,1.3642997061,0.1151353978|H,-1.074532667 9,2.4444138682,0.0201190863|C,-0.7297104687,0.7801751544,1.4398087033| C,-0.7292099598,-0.7780012046,1.4411928907|H,0.253066418,1.1851712155, 1.7050454469|H,-1.4184827513,-1.1403581275,2.2165329096|H,-1.419319695 9,1.1434629609,2.2144139421|H,0.2538593395,-1.1819008534,1.7070136412| 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209,-0.00000038|||@ 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 10 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 19:44:50 2017.