Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8820. 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 15-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\exo_TS_TS _B3blah.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.36137 0.00023 0.35905 C 0.6283 -0.70058 -0.99615 C 0.6281 0.70027 -0.99627 H 3.40329 0.00022 0.01201 H 0.36823 -1.41679 -1.75221 H 0.36776 1.41618 -1.75257 H 2.21853 0.00042 1.44728 O 1.69727 1.1651 -0.199 O 1.69736 -1.16495 -0.19848 C -2.02357 0.70308 -0.70248 C -2.02338 -0.70324 -0.70255 C -1.09405 -1.35483 0.10103 C -0.70299 -0.77045 1.43442 C -0.70325 0.77052 1.43445 C -1.09415 1.3548 0.10096 H -2.61846 1.24816 -1.42841 H -2.61805 -1.2484 -1.4286 H -0.93443 -2.42864 0.00809 H -1.42154 -1.1423 2.19455 H -1.42225 1.14209 2.19431 H -0.93498 2.42869 0.00805 H 0.28797 1.16057 1.74154 H 0.28848 -1.16021 1.74111 Add virtual bond connecting atoms C12 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H7 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H7 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.1444 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.1444 calculate D2E/DX2 analytically ! ! R12 R(7,22) 2.2715 calculate D2E/DX2 analytically ! ! R13 R(7,23) 2.2712 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4063 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3907 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5074 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.541 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5074 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.1101 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.9001 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.2045 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.2063 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.7424 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.7384 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6727 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8456 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2051 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 107.7605 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.2111 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 87.8342 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 102.6314 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8378 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2053 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 107.776 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.2114 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 87.8307 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 102.6316 calculate D2E/DX2 analytically ! ! A19 A(1,7,22) 103.8363 calculate D2E/DX2 analytically ! ! A20 A(1,7,23) 103.8144 calculate D2E/DX2 analytically ! ! A21 A(22,7,23) 61.4451 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4015 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4023 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.9408 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 120.1493 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 121.1555 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 117.9441 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 120.1487 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 121.1545 calculate D2E/DX2 analytically ! ! A30 A(2,12,11) 95.6317 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 97.2346 calculate D2E/DX2 analytically ! ! A32 A(2,12,18) 98.0118 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.1882 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 120.6889 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 114.8031 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.8081 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 107.9326 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 109.9028 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 109.5624 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 110.5928 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.7648 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.8065 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 109.5623 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 110.5915 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 107.9271 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 109.9087 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.7675 calculate D2E/DX2 analytically ! ! A48 A(3,15,10) 95.6301 calculate D2E/DX2 analytically ! ! A49 A(3,15,14) 97.2419 calculate D2E/DX2 analytically ! ! A50 A(3,15,21) 98.0409 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.1795 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 120.6798 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 114.8067 calculate D2E/DX2 analytically ! ! A54 A(7,22,14) 122.98 calculate D2E/DX2 analytically ! ! A55 A(7,23,13) 122.9937 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,22) 148.2626 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,23) -148.2496 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,22) 26.1559 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,23) 89.6438 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,22) -89.6313 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,23) -26.1435 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 119.501 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -113.8327 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 3.2802 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -119.49 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 113.8451 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -3.2704 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0025 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -145.6991 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,15) 103.5162 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 145.718 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0164 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,15) -110.7683 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,6) -103.5052 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,8) 110.7932 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,15) 0.0085 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 2.0572 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 155.3056 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,1) -112.0905 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,11) 58.2562 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,13) -63.2005 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,18) -179.6176 calculate D2E/DX2 analytically ! ! D28 D(5,2,12,11) -75.2869 calculate D2E/DX2 analytically ! ! D29 D(5,2,12,13) 163.2565 calculate D2E/DX2 analytically ! ! D30 D(5,2,12,18) 46.8393 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,11) 173.4551 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,13) 51.9984 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,18) -64.4187 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -2.0834 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -155.3179 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) 112.082 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) -58.2675 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) 63.1813 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) 179.61 calculate D2E/DX2 analytically ! ! D40 D(6,3,15,10) 75.2695 calculate D2E/DX2 analytically ! ! D41 D(6,3,15,14) -163.2816 calculate D2E/DX2 analytically ! ! D42 D(6,3,15,21) -46.8529 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) -173.4729 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) -52.024 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) 64.4046 calculate D2E/DX2 analytically ! ! D46 D(1,7,22,14) 69.2542 calculate D2E/DX2 analytically ! ! D47 D(23,7,22,14) -29.1372 calculate D2E/DX2 analytically ! ! D48 D(1,7,23,13) -69.3025 calculate D2E/DX2 analytically ! ! D49 D(22,7,23,13) 29.1253 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) 0.0163 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) -170.1614 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) 170.1829 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0052 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,3) 66.4452 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) -35.3176 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) 169.267 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,3) -103.6175 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) 154.6197 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) -0.7956 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,2) -66.472 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) 35.2851 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) -169.2625 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,2) 103.602 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) -154.6409 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) 0.8115 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,14) 67.2407 calculate D2E/DX2 analytically ! ! D67 D(2,12,13,19) -171.5696 calculate D2E/DX2 analytically ! ! D68 D(2,12,13,23) -56.6801 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -33.6123 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 87.5774 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -157.5332 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 169.5646 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -69.2457 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 45.6437 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) -0.016 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 120.2348 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -123.5613 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -120.2749 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) -0.0241 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.1798 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 123.5236 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.2255 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) -0.0217 calculate D2E/DX2 analytically ! ! D84 D(12,13,23,7) 98.6601 calculate D2E/DX2 analytically ! ! D85 D(14,13,23,7) -26.5407 calculate D2E/DX2 analytically ! ! D86 D(19,13,23,7) -145.0787 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,3) -67.2086 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) 33.6449 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) -169.5697 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,3) 171.6066 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -87.5399 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 69.2455 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,3) 56.7139 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 157.5674 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -45.6472 calculate D2E/DX2 analytically ! ! D96 D(13,14,22,7) 26.5687 calculate D2E/DX2 analytically ! ! D97 D(15,14,22,7) -98.6334 calculate D2E/DX2 analytically ! ! D98 D(20,14,22,7) 145.1074 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 2.361371 0.000232 0.359049 2 6 0 0.628300 -0.700575 -0.996145 3 6 0 0.628103 0.700266 -0.996274 4 1 0 3.403286 0.000218 0.012007 5 1 0 0.368228 -1.416788 -1.752211 6 1 0 0.367759 1.416175 -1.752571 7 1 0 2.218525 0.000424 1.447278 8 8 0 1.697274 1.165102 -0.198996 9 8 0 1.697360 -1.164953 -0.198484 10 6 0 -2.023574 0.703083 -0.702478 11 6 0 -2.023375 -0.703239 -0.702553 12 6 0 -1.094049 -1.354833 0.101027 13 6 0 -0.702987 -0.770451 1.434415 14 6 0 -0.703249 0.770518 1.434454 15 6 0 -1.094146 1.354803 0.100957 16 1 0 -2.618460 1.248156 -1.428409 17 1 0 -2.618047 -1.248395 -1.428603 18 1 0 -0.934426 -2.428640 0.008087 19 1 0 -1.421537 -1.142301 2.194547 20 1 0 -1.422249 1.142085 2.194306 21 1 0 -0.934976 2.428692 0.008053 22 1 0 0.287967 1.160569 1.741537 23 1 0 0.288482 -1.160209 1.741105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308943 0.000000 3 C 2.308932 1.400841 0.000000 4 H 1.098192 3.034473 3.034524 0.000000 5 H 3.230787 1.073422 2.262939 3.785756 0.000000 6 H 3.230839 2.262895 1.073448 3.785907 2.832963 7 H 1.097564 2.998421 2.998361 1.861091 3.958386 8 O 1.452364 2.293230 1.412392 2.076524 3.293174 9 O 1.452381 1.412374 2.293212 2.076563 2.060117 10 C 4.566025 3.014786 2.667905 5.518634 3.364002 11 C 4.565947 2.667880 3.014371 5.518523 2.707526 12 C 3.720578 2.144371 2.897121 4.697884 2.361479 13 C 3.337762 2.772153 3.137365 4.413463 3.423425 14 C 3.337923 3.137666 2.772341 4.413655 4.010886 15 C 3.720493 2.897418 2.144406 4.697841 3.640671 16 H 5.436087 3.811280 3.320707 6.316136 4.015854 17 H 5.435933 3.320526 3.810732 6.315920 3.008474 18 H 4.109121 2.537086 3.638721 4.971430 2.412343 19 H 4.357158 3.818045 4.216327 5.417356 4.342292 20 H 4.357497 4.216530 3.818239 5.417756 5.032756 21 H 4.109321 3.639307 2.537586 4.971722 4.425448 22 H 2.748938 3.327850 2.796995 3.747386 4.342290 23 H 2.748376 2.796297 3.327154 3.746782 3.503634 6 7 8 9 10 6 H 0.000000 7 H 3.958373 0.000000 8 O 2.060156 2.082882 0.000000 9 O 3.293212 2.082846 2.330055 0.000000 10 C 2.707336 4.807347 3.783076 4.193914 0.000000 11 C 3.363328 4.807352 4.193745 3.783006 1.406322 12 C 3.640219 3.823906 3.772475 2.813845 2.396801 13 C 4.010575 3.021530 3.489362 2.929788 2.912313 14 C 3.423603 3.021584 2.930250 3.489335 2.512824 15 C 2.361461 3.823704 2.813891 3.772445 1.390713 16 H 3.008457 5.763925 4.488197 5.095303 1.085343 17 H 4.014963 5.763911 5.094987 4.488083 2.165392 18 H 4.424727 4.232342 4.459115 2.926751 3.390993 19 H 5.032606 3.887709 4.558524 3.931238 3.487212 20 H 4.342475 3.888017 3.931901 4.558490 2.990932 21 H 2.412904 4.232307 2.927161 4.459387 2.160469 22 H 3.504353 2.271471 2.398298 3.340378 3.394956 23 H 4.341637 2.271226 3.340024 2.397283 3.845589 11 12 13 14 15 11 C 0.000000 12 C 1.390670 0.000000 13 C 2.512882 1.507433 0.000000 14 C 2.912300 2.539265 1.540969 0.000000 15 C 2.396796 2.709636 2.539256 1.507449 0.000000 16 H 2.165395 3.382093 3.992439 3.477378 2.161913 17 H 1.085347 2.161867 3.477464 3.992437 3.382080 18 H 2.160516 1.089577 2.199447 3.510353 3.787951 19 H 2.991350 2.129611 1.110129 2.180036 3.275032 20 H 3.486885 3.274772 2.180038 1.110134 2.129556 21 H 3.390953 3.788009 3.510391 2.199513 1.089589 22 H 3.845732 3.305826 2.192066 1.108580 2.153942 23 H 3.394844 2.153863 1.108594 2.192093 3.305606 16 17 18 19 20 16 H 0.000000 17 H 2.496551 0.000000 18 H 4.291657 2.508313 0.000000 19 H 4.502524 3.817081 2.583128 0.000000 20 H 3.816574 4.502199 4.215163 2.284386 0.000000 21 H 2.508228 4.291582 4.857332 4.215387 2.583117 22 H 4.301575 4.929281 4.169114 2.903590 1.769232 23 H 4.929133 4.301481 2.471391 1.769208 2.903885 21 22 23 21 H 0.000000 22 H 2.471577 0.000000 23 H 4.168996 2.320778 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361371 -0.000232 0.359049 2 6 0 -0.628300 0.700575 -0.996145 3 6 0 -0.628103 -0.700266 -0.996274 4 1 0 -3.403286 -0.000218 0.012007 5 1 0 -0.368228 1.416788 -1.752211 6 1 0 -0.367759 -1.416175 -1.752571 7 1 0 -2.218525 -0.000424 1.447278 8 8 0 -1.697274 -1.165102 -0.198996 9 8 0 -1.697360 1.164953 -0.198484 10 6 0 2.023574 -0.703083 -0.702478 11 6 0 2.023375 0.703239 -0.702553 12 6 0 1.094049 1.354833 0.101027 13 6 0 0.702987 0.770451 1.434415 14 6 0 0.703249 -0.770518 1.434454 15 6 0 1.094146 -1.354803 0.100957 16 1 0 2.618460 -1.248156 -1.428409 17 1 0 2.618047 1.248395 -1.428603 18 1 0 0.934426 2.428640 0.008087 19 1 0 1.421537 1.142301 2.194547 20 1 0 1.422249 -1.142085 2.194306 21 1 0 0.934976 -2.428692 0.008053 22 1 0 -0.287967 -1.160569 1.741537 23 1 0 -0.288482 1.160209 1.741105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000620 1.0978160 1.0231887 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.462344764699 -0.000438212692 0.678504324377 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 -4.462344764699 -0.000438212692 0.678504324377 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 -4.462344764699 -0.000438212692 0.678504324377 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.462344764699 -0.000438212692 0.678504324377 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.187315159057 1.323894973592 -1.882441192552 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.187315159057 1.323894973592 -1.882441192552 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.187315159057 1.323894973592 -1.882441192552 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.187315159057 1.323894973592 -1.882441192552 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.186942976549 -1.323310872139 -1.882684967224 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.186942976549 -1.323310872139 -1.882684967224 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.186942976549 -1.323310872139 -1.882684967224 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.186942976549 -1.323310872139 -1.882684967224 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.431278768444 -0.000411686953 0.022689987768 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -6.431278768444 -0.000411686953 0.022689987768 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.695850256400 2.677341379038 -3.311198870939 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.695850256400 2.677341379038 -3.311198870939 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.694964164014 -2.676182835591 -3.311879172347 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 -0.694964164014 -2.676182835591 -3.311879172347 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.192404945534 -0.000801049648 2.734959104241 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.192404945534 -0.000801049648 2.734959104241 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.207383386812 -2.201723537452 -0.376047895449 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 O8 Shell 22 SP 3 bf 55 - 58 -3.207383386812 -2.201723537452 -0.376047895449 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 O8 Shell 23 SP 1 bf 59 - 62 -3.207383386812 -2.201723537452 -0.376047895449 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.207383386812 -2.201723537452 -0.376047895449 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.207545747671 2.201442287115 -0.375080355669 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 O9 Shell 26 SP 3 bf 70 - 73 -3.207545747671 2.201442287115 -0.375080355669 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 O9 Shell 27 SP 1 bf 74 - 77 -3.207545747671 2.201442287115 -0.375080355669 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.207545747671 2.201442287115 -0.375080355669 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.824000346135 -1.328634407720 -1.327490988286 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 3.824000346135 -1.328634407720 -1.327490988286 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 3.824000346135 -1.328634407720 -1.327490988286 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.824000346135 -1.328634407720 -1.327490988286 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.823624384541 1.328929026945 -1.327632717746 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 C11 Shell 34 SP 3 bf 100 - 103 3.823624384541 1.328929026945 -1.327632717746 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 C11 Shell 35 SP 1 bf 104 - 107 3.823624384541 1.328929026945 -1.327632717746 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.823624384541 1.328929026945 -1.327632717746 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.067452799880 2.560263298832 0.190913408118 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 C12 Shell 38 SP 3 bf 115 - 118 2.067452799880 2.560263298832 0.190913408118 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 C12 Shell 39 SP 1 bf 119 - 122 2.067452799880 2.560263298832 0.190913408118 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.067452799880 2.560263298832 0.190913408118 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 1.328452679880 1.455941387957 2.710651556994 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 1.328452679880 1.455941387957 2.710651556994 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 1.328452679880 1.455941387957 2.710651556994 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 1.328452679880 1.455941387957 2.710651556994 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.328947685229 -1.456068001327 2.710725256313 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 1.328947685229 -1.456068001327 2.710725256313 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 1.328947685229 -1.456068001327 2.710725256313 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.328947685229 -1.456068001327 2.710725256313 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 2.067635922381 -2.560206660982 0.190781127289 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 50 SP 3 bf 160 - 163 2.067635922381 -2.560206660982 0.190781127289 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 51 SP 1 bf 164 - 167 2.067635922381 -2.560206660982 0.190781127289 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 2.067635922381 -2.560206660982 0.190781127289 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 4.948171930025 -2.358673139874 -2.699301769658 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 4.948171930025 -2.358673139874 -2.699301769658 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 4.947391639839 2.359124526936 -2.699668376528 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 4.947391639839 2.359124526936 -2.699668376528 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.765809117074 4.589464459066 0.015282261328 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.765809117074 4.589464459066 0.015282261328 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 2.686315417495 2.158636002490 4.147092861837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 2.686315417495 2.158636002490 4.147092861837 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 2.687660749963 -2.158227919356 4.146637437839 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 2.687660749963 -2.158227919356 4.146637437839 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 1.766848142101 -4.589562757472 0.015218010639 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 1.766848142101 -4.589562757472 0.015218010639 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.544179119350 -2.193157502997 3.291028026378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.544179119350 -2.193157502997 3.291028026378 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.545152173340 2.192477332263 3.290211664689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.545152173340 2.192477332263 3.290211664689 0.1612777588D+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 660.4931747432 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) = -500.481869643 A.U. after 15 cycles NFock= 15 Conv=0.34D-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= 1.56D-01 2.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-02 4.27D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.30D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 383 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 -- -19.17044 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61237 -0.59942 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40647 -0.39956 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20259 Alpha occ. eigenvalues -- -0.18389 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12598 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16839 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22876 0.23537 0.24293 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31383 0.32790 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72265 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85165 0.85699 0.88175 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94191 0.95260 1.00794 1.01480 1.02674 Alpha virt. eigenvalues -- 1.03800 1.09770 1.09868 1.12961 1.18743 Alpha virt. eigenvalues -- 1.18868 1.22328 1.23676 1.28181 1.29232 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42828 1.44454 1.45103 Alpha virt. eigenvalues -- 1.48258 1.50286 1.51874 1.53107 1.62215 Alpha virt. eigenvalues -- 1.64711 1.66557 1.71387 1.73663 1.77201 Alpha virt. eigenvalues -- 1.77556 1.79562 1.85593 1.86275 1.89940 Alpha virt. eigenvalues -- 1.91562 1.93143 1.96922 1.98780 1.99395 Alpha virt. eigenvalues -- 2.00538 2.02755 2.03242 2.05750 2.10418 Alpha virt. eigenvalues -- 2.12864 2.15878 2.16382 2.21804 2.24011 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30435 2.31427 2.32074 Alpha virt. eigenvalues -- 2.38541 2.40981 2.41150 2.44514 2.45769 Alpha virt. eigenvalues -- 2.48411 2.52545 2.54765 2.59563 2.62917 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69855 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83403 2.84918 2.85995 2.94537 Alpha virt. eigenvalues -- 3.11853 3.14236 4.01455 4.14538 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37384 4.41238 4.46799 Alpha virt. eigenvalues -- 4.51210 4.67792 4.94103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 2 2S 0.00015 0.00022 0.04855 -0.00060 0.00000 3 2PX 0.00009 0.00014 0.00076 0.00006 0.00000 4 2PY 0.00032 -0.00021 0.00000 0.00000 0.00013 5 2PZ -0.00009 -0.00014 -0.00052 -0.00005 0.00000 6 3S -0.00153 -0.00232 -0.01409 0.00255 0.00000 7 3PX -0.00028 -0.00042 -0.00091 0.00117 0.00000 8 3PY -0.00087 0.00058 0.00000 0.00000 0.00010 9 3PZ 0.00026 0.00039 0.00027 -0.00089 0.00000 10 4XX 0.00007 0.00011 -0.00870 0.00008 0.00000 11 4YY 0.00024 0.00036 -0.00878 -0.00001 0.00000 12 4ZZ 0.00006 0.00009 -0.00871 -0.00004 0.00000 13 4XY 0.00015 -0.00010 0.00000 0.00000 0.00000 14 4XZ -0.00006 -0.00010 0.00003 -0.00022 0.00000 15 4YZ -0.00015 0.00010 0.00000 0.00000 0.00002 16 2 C 1S 0.00001 0.00000 -0.00014 0.70295 -0.70159 17 2S 0.00024 0.00013 -0.00042 0.03475 -0.03588 18 2PX -0.00026 -0.00001 -0.00001 -0.00033 0.00027 19 2PY 0.00014 0.00004 0.00013 0.00018 0.00017 20 2PZ 0.00019 0.00002 0.00001 0.00059 -0.00072 21 3S -0.00214 -0.00028 0.00097 -0.00798 0.02200 22 3PX 0.00104 -0.00017 -0.00065 -0.00011 -0.00052 23 3PY -0.00070 -0.00015 -0.00051 -0.00065 -0.00572 24 3PZ -0.00089 0.00019 0.00075 -0.00113 0.00434 25 4XX 0.00014 0.00000 0.00006 -0.00637 0.00606 26 4YY 0.00011 -0.00008 -0.00004 -0.00639 0.00571 27 4ZZ 0.00007 -0.00001 -0.00005 -0.00632 0.00595 28 4XY -0.00008 -0.00004 0.00004 -0.00008 -0.00006 29 4XZ -0.00009 0.00000 -0.00016 -0.00016 0.00012 30 4YZ 0.00007 0.00004 0.00000 -0.00011 0.00002 31 3 C 1S 0.00000 0.00001 -0.00014 0.70121 0.70333 32 2S 0.00002 0.00027 -0.00042 0.03466 0.03597 33 2PX 0.00009 -0.00024 -0.00001 -0.00033 -0.00027 34 2PY 0.00001 -0.00015 -0.00013 -0.00018 0.00017 35 2PZ -0.00006 0.00018 0.00001 0.00059 0.00072 36 3S 0.00058 -0.00208 0.00097 -0.00792 -0.02202 37 3PX -0.00057 0.00089 -0.00065 -0.00011 0.00052 38 3PY -0.00013 0.00070 0.00051 0.00067 -0.00572 39 3PZ 0.00052 -0.00074 0.00076 -0.00112 -0.00434 40 4XX -0.00006 0.00013 0.00006 -0.00635 -0.00607 41 4YY -0.00011 0.00008 -0.00004 -0.00637 -0.00572 42 4ZZ -0.00004 0.00006 -0.00005 -0.00630 -0.00597 43 4XY 0.00000 0.00009 -0.00004 0.00008 -0.00006 44 4XZ 0.00004 -0.00008 -0.00016 -0.00016 -0.00012 45 4YZ -0.00001 -0.00008 0.00000 0.00011 0.00002 46 4 H 1S 0.00010 0.00014 -0.00018 -0.00010 0.00000 47 2S 0.00006 0.00009 0.00246 0.00002 0.00000 48 5 H 1S 0.00011 0.00007 0.00006 -0.00022 0.00016 49 2S 0.00005 0.00010 0.00033 0.00145 -0.00017 50 6 H 1S 0.00003 0.00013 0.00006 -0.00022 -0.00016 51 2S 0.00007 0.00009 0.00033 0.00145 0.00018 52 7 H 1S 0.00006 0.00010 -0.00008 -0.00011 0.00000 53 2S 0.00012 0.00019 0.00274 0.00000 0.00000 54 8 O 1S -0.19849 0.97267 -0.00008 -0.00005 -0.00016 55 2S -0.00507 0.02521 -0.00007 -0.00002 -0.00050 56 2PX -0.00004 0.00019 0.00008 -0.00008 -0.00004 57 2PY -0.00018 0.00084 0.00000 0.00003 -0.00003 58 2PZ 0.00004 -0.00013 -0.00006 0.00006 0.00002 59 3S -0.00278 0.01276 0.00167 0.00069 0.00466 60 3PX -0.00018 0.00037 -0.00058 0.00050 0.00092 61 3PY 0.00001 0.00037 -0.00011 -0.00052 0.00056 62 3PZ 0.00004 -0.00013 0.00044 -0.00018 -0.00017 63 4XX 0.00167 -0.00804 -0.00017 -0.00020 -0.00038 64 4YY 0.00163 -0.00813 -0.00050 -0.00007 -0.00044 65 4ZZ 0.00167 -0.00804 -0.00007 -0.00015 -0.00042 66 4XY -0.00001 0.00001 0.00018 -0.00006 -0.00013 67 4XZ 0.00001 0.00005 0.00018 0.00029 0.00034 68 4YZ 0.00000 -0.00001 -0.00016 0.00007 0.00012 69 9 O 1S 0.97266 0.19851 -0.00008 -0.00005 0.00016 70 2S 0.02518 0.00521 -0.00007 -0.00002 0.00050 71 2PX 0.00020 0.00004 0.00008 -0.00008 0.00004 72 2PY -0.00085 -0.00016 0.00000 -0.00003 -0.00003 73 2PZ -0.00014 -0.00001 -0.00006 0.00006 -0.00002 74 3S 0.01283 0.00244 0.00167 0.00070 -0.00466 75 3PX 0.00041 -0.00002 -0.00058 0.00050 -0.00092 76 3PY -0.00034 -0.00016 0.00011 0.00052 0.00056 77 3PZ -0.00014 -0.00002 0.00044 -0.00018 0.00017 78 4XX -0.00805 -0.00161 -0.00017 -0.00020 0.00037 79 4YY -0.00812 -0.00169 -0.00050 -0.00007 0.00044 80 4ZZ -0.00805 -0.00161 -0.00007 -0.00015 0.00042 81 4XY -0.00002 0.00001 -0.00018 0.00006 -0.00013 82 4XZ 0.00004 0.00003 0.00018 0.00029 -0.00034 83 4YZ 0.00001 0.00000 0.00016 -0.00007 0.00012 84 10 C 1S -0.00001 0.00002 -0.00002 -0.00010 -0.00004 85 2S -0.00005 0.00012 -0.00008 -0.00017 -0.00011 86 2PX 0.00000 0.00001 0.00001 0.00007 0.00004 87 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 88 2PZ 0.00000 -0.00003 0.00001 0.00001 -0.00003 89 3S 0.00072 -0.00124 0.00029 0.00046 -0.00133 90 3PX -0.00034 0.00049 -0.00030 -0.00004 0.00070 91 3PY 0.00024 0.00000 0.00026 -0.00012 -0.00044 92 3PZ 0.00025 -0.00028 0.00022 -0.00007 -0.00075 93 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 94 4YY 0.00000 0.00002 -0.00003 -0.00007 -0.00007 95 4ZZ -0.00001 0.00003 -0.00003 -0.00011 -0.00005 96 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 97 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 98 4YZ -0.00001 0.00001 0.00000 -0.00006 -0.00007 99 11 C 1S 0.00002 0.00000 -0.00002 -0.00010 0.00004 100 2S 0.00013 0.00000 -0.00008 -0.00018 0.00011 101 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 102 2PY -0.00001 -0.00002 0.00005 0.00002 0.00001 103 2PZ -0.00002 -0.00001 0.00001 0.00001 0.00003 104 3S -0.00142 0.00017 0.00029 0.00047 0.00133 105 3PX 0.00058 -0.00012 -0.00030 -0.00004 -0.00070 106 3PY 0.00009 -0.00022 -0.00026 0.00012 -0.00044 107 3PZ -0.00036 0.00012 0.00022 -0.00007 0.00075 108 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 109 4YY 0.00002 0.00000 -0.00003 -0.00007 0.00007 110 4ZZ 0.00004 0.00000 -0.00003 -0.00011 0.00005 111 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 112 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 113 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00007 114 12 C 1S -0.00002 0.00000 0.00006 -0.00006 0.00021 115 2S -0.00015 0.00001 0.00018 -0.00046 0.00109 116 2PX -0.00005 -0.00002 -0.00003 0.00004 0.00002 117 2PY 0.00000 0.00001 -0.00006 0.00007 -0.00013 118 2PZ 0.00001 0.00001 0.00002 -0.00005 0.00017 119 3S 0.00139 -0.00023 -0.00118 0.00188 -0.00514 120 3PX 0.00022 0.00014 0.00025 -0.00103 0.00110 121 3PY -0.00064 0.00012 0.00082 -0.00045 0.00183 122 3PZ -0.00027 -0.00022 -0.00040 -0.00009 0.00005 123 4XX 0.00004 0.00000 0.00005 -0.00003 0.00008 124 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 125 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 126 4XY -0.00002 -0.00001 -0.00003 0.00008 -0.00014 127 4XZ -0.00002 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147 2PY -0.00001 0.00000 -0.00007 -0.00005 0.00002 148 2PZ 0.00002 -0.00005 0.00002 0.00021 0.00029 149 3S 0.00075 -0.00007 0.00078 -0.00016 0.00023 150 3PX -0.00011 -0.00006 -0.00010 -0.00061 -0.00159 151 3PY 0.00024 -0.00031 0.00001 0.00020 0.00098 152 3PZ -0.00043 0.00042 -0.00057 -0.00026 -0.00039 153 4XX -0.00003 0.00003 -0.00006 -0.00007 -0.00012 154 4YY -0.00002 0.00001 -0.00005 -0.00011 -0.00012 155 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 -0.00017 156 4XY -0.00001 0.00000 0.00003 0.00001 -0.00006 157 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 158 4YZ -0.00001 0.00000 0.00002 0.00004 -0.00004 159 15 C 1S 0.00001 -0.00002 0.00006 -0.00006 -0.00021 160 2S 0.00007 -0.00014 0.00018 -0.00046 -0.00109 161 2PX 0.00000 -0.00005 -0.00003 0.00004 -0.00002 162 2PY -0.00001 -0.00001 0.00006 -0.00007 -0.00013 163 2PZ 0.00000 0.00002 0.00002 -0.00005 -0.00017 164 3S -0.00076 0.00118 -0.00117 0.00187 0.00515 165 3PX 0.00004 0.00025 0.00025 -0.00102 -0.00111 166 3PY -0.00036 0.00054 -0.00082 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0.60324 165 3PX 0.30462 166 3PY 0.25719 167 3PZ 0.25875 168 4XX -0.01400 169 4YY 0.01101 170 4ZZ -0.00501 171 4XY 0.00445 172 4XZ 0.00748 173 4YZ 0.00652 174 16 H 1S 0.53332 175 2S 0.35120 176 17 H 1S 0.53332 177 2S 0.35120 178 18 H 1S 0.53364 179 2S 0.33919 180 19 H 1S 0.52593 181 2S 0.33048 182 20 H 1S 0.52593 183 2S 0.33048 184 21 H 1S 0.53364 185 2S 0.33921 186 22 H 1S 0.52756 187 2S 0.32790 188 23 H 1S 0.52755 189 2S 0.32788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680546 -0.052127 -0.052124 0.364827 0.005571 0.005571 2 C -0.052127 4.956524 0.452932 0.003051 0.382451 -0.039916 3 C -0.052124 0.452932 4.956451 0.003056 -0.039912 0.382433 4 H 0.364827 0.003051 0.003056 0.610372 0.000111 0.000111 5 H 0.005571 0.382451 -0.039912 0.000111 0.551267 -0.001044 6 H 0.005571 -0.039916 0.382433 0.000111 -0.001044 0.551284 7 H 0.357230 0.005200 0.005193 -0.062044 -0.000368 -0.000368 8 O 0.246446 -0.032241 0.209170 -0.037530 0.002414 -0.037948 9 O 0.246424 0.209156 -0.032240 -0.037519 -0.037956 0.002416 10 C -0.000148 -0.032987 -0.034465 0.000013 0.002519 -0.006340 11 C -0.000148 -0.034443 -0.033005 0.000013 -0.006347 0.002523 12 C 0.000316 0.159158 -0.011960 -0.000132 -0.031333 0.001797 13 C -0.000419 -0.009656 -0.018641 0.000098 0.001368 0.000292 14 C -0.000419 -0.018639 -0.009661 0.000098 0.000292 0.001369 15 C 0.000314 -0.011946 0.159209 -0.000132 0.001796 -0.031345 16 H 0.000000 -0.000002 0.001181 0.000000 0.000003 0.000553 17 H 0.000000 0.001184 -0.000001 0.000000 0.000552 0.000003 18 H -0.000094 -0.014290 0.001871 0.000001 -0.001373 -0.000049 19 H -0.000022 0.002675 0.000377 -0.000002 -0.000098 0.000006 20 H -0.000022 0.000377 0.002675 -0.000002 0.000006 -0.000098 21 H -0.000094 0.001869 -0.014278 0.000001 -0.000049 -0.001369 22 H -0.000777 0.001400 -0.012441 0.000316 -0.000069 0.000686 23 H -0.000782 -0.012464 0.001401 0.000316 0.000687 -0.000069 7 8 9 10 11 12 1 C 0.357230 0.246446 0.246424 -0.000148 -0.000148 0.000316 2 C 0.005200 -0.032241 0.209156 -0.032987 -0.034443 0.159158 3 C 0.005193 0.209170 -0.032240 -0.034465 -0.033005 -0.011960 4 H -0.062044 -0.037530 -0.037519 0.000013 0.000013 -0.000132 5 H -0.000368 0.002414 -0.037956 0.002519 -0.006347 -0.031333 6 H -0.000368 -0.037948 0.002416 -0.006340 0.002523 0.001797 7 H 0.641482 -0.047727 -0.047736 -0.000070 -0.000070 0.000908 8 O -0.047727 8.238484 -0.040237 0.001072 0.000993 -0.000630 9 O -0.047736 -0.040237 8.238511 0.000993 0.001072 -0.021080 10 C -0.000070 0.001072 0.000993 4.926770 0.551201 -0.044488 11 C -0.000070 0.000993 0.001072 0.551201 4.926663 0.511359 12 C 0.000908 -0.000630 -0.021080 -0.044488 0.511359 5.029726 13 C 0.000557 0.001086 -0.007183 -0.030719 -0.021560 0.375302 14 C 0.000553 -0.007152 0.001089 -0.021561 -0.030719 -0.035372 15 C 0.000909 -0.021086 -0.000633 0.511278 -0.044497 -0.023855 16 H 0.000000 -0.000032 0.000002 0.368701 -0.050668 0.006254 17 H 0.000000 0.000002 -0.000032 -0.050675 0.368703 -0.053714 18 H 0.000011 -0.000023 0.001401 0.007152 -0.041428 0.363142 19 H 0.000046 -0.000035 0.000097 0.002114 -0.006110 -0.038344 20 H 0.000046 0.000097 -0.000035 -0.006119 0.002116 0.002047 21 H 0.000011 0.001399 -0.000023 -0.041430 0.007152 0.000207 22 H -0.001630 0.016339 -0.000047 0.003920 0.000942 0.001754 23 H -0.001633 -0.000047 0.016371 0.000943 0.003918 -0.034009 13 14 15 16 17 18 1 C -0.000419 -0.000419 0.000314 0.000000 0.000000 -0.000094 2 C -0.009656 -0.018639 -0.011946 -0.000002 0.001184 -0.014290 3 C -0.018641 -0.009661 0.159209 0.001181 -0.000001 0.001871 4 H 0.000098 0.000098 -0.000132 0.000000 0.000000 0.000001 5 H 0.001368 0.000292 0.001796 0.000003 0.000552 -0.001373 6 H 0.000292 0.001369 -0.031345 0.000553 0.000003 -0.000049 7 H 0.000557 0.000553 0.000909 0.000000 0.000000 0.000011 8 O 0.001086 -0.007152 -0.021086 -0.000032 0.000002 -0.000023 9 O -0.007183 0.001089 -0.000633 0.000002 -0.000032 0.001401 10 C -0.030719 -0.021561 0.511278 0.368701 -0.050675 0.007152 11 C -0.021560 -0.030719 -0.044497 -0.050668 0.368703 -0.041428 12 C 0.375302 -0.035372 -0.023855 0.006254 -0.053714 0.363142 13 C 5.061543 0.339177 -0.035368 -0.000187 0.005455 -0.050000 14 C 0.339177 5.061459 0.375282 0.005455 -0.000188 0.005445 15 C -0.035368 0.375282 5.029817 -0.053710 0.006255 0.000206 16 H -0.000187 0.005455 -0.053710 0.622232 -0.007451 -0.000136 17 H 0.005455 -0.000188 0.006255 -0.007451 0.622240 -0.007465 18 H -0.050000 0.005445 0.000206 -0.000136 -0.007465 0.610279 19 H 0.372522 -0.032926 0.002050 0.000006 -0.000043 -0.000811 20 H -0.032926 0.372529 -0.038353 -0.000043 0.000006 -0.000125 21 H 0.005444 -0.049990 0.363140 -0.007464 -0.000136 -0.000004 22 H -0.030480 0.352031 -0.034002 -0.000192 0.000016 -0.000175 23 H 0.352017 -0.030477 0.001751 0.000016 -0.000192 -0.000701 19 20 21 22 23 1 C -0.000022 -0.000022 -0.000094 -0.000777 -0.000782 2 C 0.002675 0.000377 0.001869 0.001400 -0.012464 3 C 0.000377 0.002675 -0.014278 -0.012441 0.001401 4 H -0.000002 -0.000002 0.000001 0.000316 0.000316 5 H -0.000098 0.000006 -0.000049 -0.000069 0.000687 6 H 0.000006 -0.000098 -0.001369 0.000686 -0.000069 7 H 0.000046 0.000046 0.000011 -0.001630 -0.001633 8 O -0.000035 0.000097 0.001399 0.016339 -0.000047 9 O 0.000097 -0.000035 -0.000023 -0.000047 0.016371 10 C 0.002114 -0.006119 -0.041430 0.003920 0.000943 11 C -0.006110 0.002116 0.007152 0.000942 0.003918 12 C -0.038344 0.002047 0.000207 0.001754 -0.034009 13 C 0.372522 -0.032926 0.005444 -0.030480 0.352017 14 C -0.032926 0.372529 -0.049990 0.352031 -0.030477 15 C 0.002050 -0.038353 0.363140 -0.034002 0.001751 16 H 0.000006 -0.000043 -0.007464 -0.000192 0.000016 17 H -0.000043 0.000006 -0.000136 0.000016 -0.000192 18 H -0.000811 -0.000125 -0.000004 -0.000175 -0.000701 19 H 0.604328 -0.013182 -0.000125 0.004662 -0.040772 20 H -0.013182 0.604340 -0.000810 -0.040774 0.004663 21 H -0.000125 -0.000810 0.610283 -0.000704 -0.000175 22 H 0.004662 -0.040774 -0.000704 0.608709 -0.014021 23 H -0.040772 0.004663 -0.000175 -0.014021 0.608686 Mulliken charges: 1 1 C 0.199928 2 C 0.082735 3 C 0.082781 4 H 0.154981 5 H 0.169510 6 H 0.169503 7 H 0.149499 8 O -0.492815 9 O -0.492812 10 C -0.107672 11 C -0.107661 12 C -0.157053 13 C -0.277721 14 C -0.277673 15 C -0.157081 16 H 0.115482 17 H 0.115480 18 H 0.127165 19 H 0.143585 20 H 0.143586 21 H 0.127146 22 H 0.144536 23 H 0.144572 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504408 2 C 0.252244 3 C 0.252284 8 O -0.492815 9 O -0.492812 10 C 0.007810 11 C 0.007819 12 C -0.029888 13 C 0.010436 14 C 0.010450 15 C -0.029936 APT charges: 1 1 C -0.539862 2 C -0.365170 3 C -0.365241 4 H 0.630587 5 H 0.518004 6 H 0.517937 7 H 0.319969 8 O -0.345490 9 O -0.345482 10 C -0.484311 11 C -0.484422 12 C -0.592823 13 C -0.861223 14 C -0.861261 15 C -0.593008 16 H 0.584625 17 H 0.584563 18 H 0.460151 19 H 0.546140 20 H 0.546122 21 H 0.460286 22 H 0.334987 23 H 0.334921 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410693 2 C 0.152834 3 C 0.152696 8 O -0.345490 9 O -0.345482 10 C 0.100314 11 C 0.100141 12 C -0.132671 13 C 0.019838 14 C 0.019849 15 C -0.132722 Electronic spatial extent (au): = 1390.8410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 0.0004 Z= -0.2099 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8570 YY= -66.1593 ZZ= -61.7285 XY= -0.0008 XZ= -2.6009 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2754 YY= -1.5777 ZZ= 2.8531 XY= -0.0008 XZ= -2.6009 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8762 YYY= 0.0035 ZZZ= -2.9509 XYY= 5.2693 XXY= -0.0051 XXZ= 1.4957 XZZ= -3.9445 YZZ= 0.0007 YYZ= -5.0905 XYZ= 0.0033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5869 YYYY= -454.7196 ZZZZ= -407.1429 XXXY= 0.0006 XXXZ= -19.5301 YYYX= -0.0083 YYYZ= -0.0048 ZZZX= 0.3732 ZZZY= 0.0034 XXYY= -253.5483 XXZZ= -216.4313 YYZZ= -137.9516 XXYZ= -0.0047 YYXZ= -3.5052 ZZXY= 0.0007 N-N= 6.604931747432D+02 E-N=-2.486040257410D+03 KE= 4.958093668027D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170436 29.026862 2 O -19.170427 29.026936 3 O -10.293254 15.889667 4 O -10.241240 15.882509 5 O -10.240713 15.893947 6 O -10.188202 15.891585 7 O -10.188177 15.884905 8 O -10.180508 15.882657 9 O -10.180311 15.889291 10 O -10.166795 15.876190 11 O -10.166283 15.886107 12 O -1.088071 2.283549 13 O -0.999381 2.767635 14 O -0.835081 1.394693 15 O -0.760562 1.677543 16 O -0.734133 1.497476 17 O -0.732309 1.513660 18 O -0.641320 1.900738 19 O -0.612371 1.610856 20 O -0.599423 1.542388 21 O -0.587123 1.401537 22 O -0.527541 1.247138 23 O -0.511449 1.103907 24 O -0.493557 1.049579 25 O -0.470954 1.359561 26 O -0.443158 1.028069 27 O -0.442927 1.608229 28 O -0.434994 1.690082 29 O -0.406468 1.392561 30 O -0.399565 1.219041 31 O -0.388387 1.812002 32 O -0.385878 1.223098 33 O -0.372174 1.422851 34 O -0.355790 1.385039 35 O -0.347155 2.473941 36 O -0.324458 1.482181 37 O -0.317523 1.405744 38 O -0.313655 1.774086 39 O -0.279430 1.502743 40 O -0.202594 1.352141 41 O -0.183888 1.751960 42 V 0.000740 1.510830 43 V 0.017744 1.637652 44 V 0.080535 0.954745 45 V 0.107050 1.041258 46 V 0.113918 1.991249 47 V 0.120980 0.961786 48 V 0.125977 1.514056 49 V 0.132783 1.334179 50 V 0.144522 1.274188 51 V 0.146386 1.254310 52 V 0.164466 1.925121 53 V 0.168395 1.646578 54 V 0.175851 1.299200 55 V 0.191580 1.262869 56 V 0.192286 1.997678 57 V 0.203079 1.233112 58 V 0.228762 1.228888 59 V 0.235369 1.167200 60 V 0.242931 1.427085 61 V 0.252972 1.464735 62 V 0.309589 1.689266 63 V 0.313834 1.508067 64 V 0.327895 1.919430 65 V 0.358489 2.544996 66 V 0.437465 1.981493 67 V 0.471553 1.808793 68 V 0.475885 1.813628 69 V 0.493245 1.677302 70 V 0.513320 2.067385 71 V 0.522676 1.954772 72 V 0.542358 2.476084 73 V 0.544416 1.920794 74 V 0.552833 1.951733 75 V 0.561827 2.277085 76 V 0.574667 2.142404 77 V 0.605505 2.269606 78 V 0.618991 1.980453 79 V 0.636765 1.989889 80 V 0.646220 2.490680 81 V 0.677818 2.473518 82 V 0.688268 2.500652 83 V 0.708613 2.479214 84 V 0.722645 2.481063 85 V 0.745060 2.569265 86 V 0.771358 2.526285 87 V 0.778568 2.228762 88 V 0.801060 2.668594 89 V 0.807663 2.458890 90 V 0.816147 2.575293 91 V 0.834042 2.514477 92 V 0.850864 2.703618 93 V 0.851645 2.260964 94 V 0.856990 2.778700 95 V 0.881754 2.806216 96 V 0.882722 2.627038 97 V 0.888650 2.727486 98 V 0.893910 2.460797 99 V 0.896008 2.577796 100 V 0.913999 2.683339 101 V 0.924720 2.583995 102 V 0.941912 2.582435 103 V 0.952604 2.695537 104 V 1.007943 2.239658 105 V 1.014804 2.431988 106 V 1.026740 2.835767 107 V 1.038002 2.336765 108 V 1.097700 3.176009 109 V 1.098677 2.941692 110 V 1.129608 2.461271 111 V 1.187434 2.701603 112 V 1.188676 3.037017 113 V 1.223282 2.411504 114 V 1.236762 2.496440 115 V 1.281812 2.619802 116 V 1.292322 2.575810 117 V 1.378413 2.658432 118 V 1.379649 2.833367 119 V 1.428281 2.612446 120 V 1.444537 2.590175 121 V 1.451030 2.633063 122 V 1.482581 2.611920 123 V 1.502856 2.854450 124 V 1.518736 2.814927 125 V 1.531068 2.760496 126 V 1.622146 2.793525 127 V 1.647115 2.765039 128 V 1.665565 2.877757 129 V 1.713871 2.911228 130 V 1.736629 2.905584 131 V 1.772009 2.929530 132 V 1.775563 3.074869 133 V 1.795620 3.099260 134 V 1.855930 3.224006 135 V 1.862748 3.107638 136 V 1.899400 3.317283 137 V 1.915623 3.229739 138 V 1.931431 3.860308 139 V 1.969216 3.391538 140 V 1.987804 3.402608 141 V 1.993952 3.617312 142 V 2.005375 3.415572 143 V 2.027546 3.666038 144 V 2.032415 3.533172 145 V 2.057501 3.452156 146 V 2.104184 3.470938 147 V 2.128636 3.540898 148 V 2.158777 3.709545 149 V 2.163818 3.695897 150 V 2.218038 3.479215 151 V 2.240107 3.497981 152 V 2.258266 3.596296 153 V 2.270196 3.522978 154 V 2.304350 3.965331 155 V 2.314273 3.629747 156 V 2.320739 3.612405 157 V 2.385414 3.744534 158 V 2.409815 3.825867 159 V 2.411500 3.714500 160 V 2.445140 3.898511 161 V 2.457687 3.856371 162 V 2.484106 3.901058 163 V 2.525446 3.951415 164 V 2.547653 4.030149 165 V 2.595625 4.300160 166 V 2.629172 4.422869 167 V 2.673310 4.227645 168 V 2.691276 4.250876 169 V 2.698549 4.367701 170 V 2.704143 4.335479 171 V 2.737008 4.261350 172 V 2.756533 4.301592 173 V 2.834028 4.415793 174 V 2.849177 4.641357 175 V 2.859955 4.635436 176 V 2.945372 4.770528 177 V 3.118532 4.888105 178 V 3.142356 4.867462 179 V 4.014550 10.856295 180 V 4.145384 10.684720 181 V 4.149622 10.153381 182 V 4.251760 10.325613 183 V 4.276320 10.302845 184 V 4.373838 10.564956 185 V 4.412380 10.414701 186 V 4.467991 10.422239 187 V 4.512096 10.458732 188 V 4.677917 10.784297 189 V 4.941031 11.865186 Total kinetic energy from orbitals= 4.958093668027D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.525 -0.012 175.140 -1.188 -0.001 128.422 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 -0.021049748 -0.000004461 -0.021555808 2 6 0.001320004 -0.021249000 0.022387909 3 6 0.001332838 0.021298564 0.022349077 4 1 0.000674740 0.000000091 0.008316995 5 1 0.003595043 0.005357930 -0.009565183 6 1 0.003606235 -0.005369791 -0.009548902 7 1 0.007451830 0.000001805 -0.001845818 8 8 0.007532621 -0.017451224 -0.001520786 9 8 0.007544756 0.017448545 -0.001539576 10 6 -0.018732553 -0.018687757 0.000434044 11 6 -0.018786753 0.018685079 0.000433741 12 6 0.019845858 0.001095103 -0.007038997 13 6 0.000884360 -0.008986993 0.012545444 14 6 0.000875209 0.008984418 0.012533100 15 6 0.019790709 -0.001114347 -0.007044045 16 1 0.000355908 0.000822745 -0.002248830 17 1 0.000351100 -0.000822670 -0.002241857 18 1 -0.004483599 -0.000261305 0.000210293 19 1 0.004648717 0.001708320 -0.004548188 20 1 0.004657832 -0.001707121 -0.004543729 21 1 -0.004457258 0.000249668 0.000207595 22 1 -0.008472919 -0.000240431 -0.003090005 23 1 -0.008484929 0.000242834 -0.003086473 ------------------------------------------------------------------- Cartesian Forces: Max 0.022387909 RMS 0.010080628 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015327084 RMS 0.003644844 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04194 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05787 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15494 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28274 0.29851 0.30385 Eigenvalues --- 0.31019 0.32082 0.33256 0.33973 0.35162 Eigenvalues --- 0.35182 0.36042 0.36146 0.38800 0.38924 Eigenvalues --- 0.40712 0.40996 0.43343 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D16 D23 1 -0.55216 -0.55196 0.18643 -0.18640 -0.13883 D35 R5 D15 D19 D64 1 0.13883 0.13838 0.11767 -0.11767 0.11478 RFO step: Lambda0=4.442616175D-03 Lambda=-1.42194002D-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)= 0.03190413 RMS(Int)= 0.00050411 Iteration 2 RMS(Cart)= 0.00052599 RMS(Int)= 0.00021439 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R2 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07268 R3 2.74457 -0.01321 0.00000 -0.03747 -0.03751 2.70706 R4 2.74460 -0.01321 0.00000 -0.03748 -0.03753 2.70708 R5 2.64721 0.00409 0.00000 -0.01753 -0.01698 2.63022 R6 2.02847 0.00229 0.00000 0.00379 0.00379 2.03226 R7 2.66900 -0.00857 0.00000 -0.02610 -0.02630 2.64270 R8 4.05227 0.00079 0.00000 0.17518 0.17535 4.22762 R9 2.02852 0.00227 0.00000 0.00375 0.00375 2.03228 R10 2.66903 -0.00857 0.00000 -0.02612 -0.02632 2.64272 R11 4.05234 0.00077 0.00000 0.17512 0.17529 4.22763 R12 4.29246 0.00202 0.00000 0.05755 0.05761 4.35007 R13 4.29200 0.00203 0.00000 0.05764 0.05770 4.34970 R14 2.65756 -0.01366 0.00000 -0.00167 -0.00219 2.65538 R15 2.62807 0.01531 0.00000 -0.00363 -0.00388 2.62419 R16 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R17 2.62798 0.01533 0.00000 -0.00358 -0.00383 2.62415 R18 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R19 2.84864 0.00304 0.00000 0.00833 0.00846 2.85709 R20 2.05900 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R21 2.91201 0.00339 0.00000 0.02076 0.02069 2.93270 R22 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R23 2.09494 -0.00749 0.00000 -0.01618 -0.01602 2.07892 R24 2.84867 0.00304 0.00000 0.00832 0.00845 2.85712 R25 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R26 2.09491 -0.00748 0.00000 -0.01616 -0.01600 2.07891 R27 2.05902 -0.00042 0.00000 -0.00087 -0.00087 2.05816 A1 2.02284 -0.00537 0.00000 -0.05675 -0.05655 1.96629 A2 1.88852 0.00115 0.00000 0.01769 0.01733 1.90585 A3 1.88856 0.00115 0.00000 0.01767 0.01731 1.90587 A4 1.89791 -0.00031 0.00000 0.00780 0.00756 1.90547 A5 1.89784 -0.00031 0.00000 0.00783 0.00760 1.90544 A6 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A7 2.30114 -0.00510 0.00000 -0.03757 -0.03737 2.26377 A8 1.90599 -0.00243 0.00000 -0.00155 -0.00171 1.90428 A9 1.88078 -0.00063 0.00000 -0.00864 -0.00859 1.87219 A10 1.94100 0.00390 0.00000 0.03386 0.03376 1.97476 A11 1.53300 0.00303 0.00000 0.00493 0.00427 1.53726 A12 1.79126 0.00538 0.00000 0.01994 0.01979 1.81104 A13 2.30100 -0.00510 0.00000 -0.03752 -0.03731 2.26369 A14 1.90599 -0.00243 0.00000 -0.00155 -0.00170 1.90429 A15 1.88105 -0.00064 0.00000 -0.00875 -0.00869 1.87235 A16 1.94101 0.00390 0.00000 0.03386 0.03376 1.97477 A17 1.53293 0.00304 0.00000 0.00497 0.00430 1.53724 A18 1.79126 0.00538 0.00000 0.01992 0.01976 1.81102 A19 1.81228 -0.00011 0.00000 -0.00104 -0.00106 1.81123 A20 1.81190 -0.00010 0.00000 -0.00099 -0.00101 1.81090 A21 1.07242 -0.00008 0.00000 -0.00572 -0.00591 1.06651 A22 1.87451 0.00012 0.00000 -0.00451 -0.00451 1.87000 A23 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87001 A24 2.05846 -0.00021 0.00000 0.00590 0.00567 2.06412 A25 2.09700 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A26 2.11456 -0.00009 0.00000 -0.00849 -0.00857 2.10599 A27 2.05851 -0.00023 0.00000 0.00587 0.00564 2.06415 A28 2.09699 -0.00005 0.00000 -0.00221 -0.00236 2.09463 A29 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A30 1.66909 0.00668 0.00000 0.03126 0.03104 1.70013 A31 1.69706 -0.00309 0.00000 -0.03397 -0.03404 1.66302 A32 1.71063 0.00005 0.00000 0.00510 0.00561 1.71624 A33 2.09768 -0.00051 0.00000 0.00063 0.00114 2.09882 A34 2.10642 -0.00134 0.00000 -0.01240 -0.01282 2.09360 A35 2.00369 0.00024 0.00000 0.01005 0.01000 2.01370 A36 1.96887 -0.00116 0.00000 -0.00096 -0.00132 1.96755 A37 1.88378 0.00038 0.00000 -0.00509 -0.00513 1.87865 A38 1.91817 -0.00015 0.00000 0.00339 0.00378 1.92195 A39 1.91222 0.00040 0.00000 -0.00328 -0.00300 1.90923 A40 1.93021 0.00093 0.00000 0.00722 0.00704 1.93725 A41 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A42 1.96884 -0.00115 0.00000 -0.00092 -0.00129 1.96756 A43 1.91222 0.00039 0.00000 -0.00329 -0.00301 1.90922 A44 1.93019 0.00093 0.00000 0.00723 0.00705 1.93723 A45 1.88368 0.00038 0.00000 -0.00508 -0.00512 1.87856 A46 1.91827 -0.00015 0.00000 0.00337 0.00376 1.92203 A47 1.84599 -0.00035 0.00000 -0.00173 -0.00185 1.84414 A48 1.66906 0.00668 0.00000 0.03126 0.03104 1.70010 A49 1.69719 -0.00308 0.00000 -0.03396 -0.03403 1.66316 A50 1.71114 0.00003 0.00000 0.00492 0.00543 1.71656 A51 2.09753 -0.00051 0.00000 0.00067 0.00117 2.09870 A52 2.10626 -0.00134 0.00000 -0.01232 -0.01273 2.09353 A53 2.00376 0.00023 0.00000 0.01001 0.00996 2.01371 A54 2.14641 -0.00067 0.00000 0.00476 0.00490 2.15130 A55 2.14665 -0.00067 0.00000 0.00473 0.00487 2.15151 D1 2.58767 0.00006 0.00000 0.00311 0.00321 2.59088 D2 -2.58744 -0.00006 0.00000 -0.00315 -0.00325 -2.59069 D3 0.45651 0.00258 0.00000 0.01371 0.01386 0.47037 D4 1.56458 0.00246 0.00000 0.00745 0.00740 1.57198 D5 -1.56436 -0.00246 0.00000 -0.00748 -0.00743 -1.57179 D6 -0.45629 -0.00257 0.00000 -0.01374 -0.01389 -0.47018 D7 2.08569 0.00575 0.00000 0.05527 0.05559 2.14127 D8 -1.98676 -0.00038 0.00000 0.00151 0.00160 -1.98516 D9 0.05725 0.00152 0.00000 0.02041 0.02045 0.07770 D10 -2.08549 -0.00575 0.00000 -0.05534 -0.05566 -2.14115 D11 1.98697 0.00038 0.00000 -0.00159 -0.00168 1.98529 D12 -0.05708 -0.00152 0.00000 -0.02047 -0.02051 -0.07759 D13 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D14 -2.54293 0.00576 0.00000 -0.00391 -0.00385 -2.54678 D15 1.80670 0.00098 0.00000 -0.02197 -0.02166 1.78504 D16 2.54326 -0.00577 0.00000 0.00381 0.00375 2.54701 D17 0.00029 -0.00001 0.00000 -0.00010 -0.00010 0.00018 D18 -1.93327 -0.00479 0.00000 -0.01816 -0.01791 -1.95118 D19 -1.80651 -0.00098 0.00000 0.02195 0.02164 -1.78487 D20 1.93371 0.00478 0.00000 0.01803 0.01778 1.95149 D21 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00012 D22 0.03591 0.00083 0.00000 0.01271 0.01263 0.04853 D23 2.71059 -0.00651 0.00000 -0.00806 -0.00831 2.70229 D24 -1.95635 -0.00009 0.00000 0.01351 0.01348 -1.94287 D25 1.01676 -0.00249 0.00000 -0.01740 -0.01715 0.99961 D26 -1.10306 -0.00276 0.00000 -0.01802 -0.01763 -1.12069 D27 -3.13492 -0.00233 0.00000 -0.02200 -0.02168 3.12658 D28 -1.31400 0.00195 0.00000 0.02336 0.02342 -1.29058 D29 2.84936 0.00168 0.00000 0.02273 0.02294 2.87230 D30 0.81750 0.00210 0.00000 0.01876 0.01888 0.83638 D31 3.02736 -0.00299 0.00000 -0.01342 -0.01348 3.01388 D32 0.90754 -0.00326 0.00000 -0.01405 -0.01396 0.89359 D33 -1.12432 -0.00284 0.00000 -0.01802 -0.01801 -1.14233 D34 -0.03636 -0.00082 0.00000 -0.01255 -0.01246 -0.04883 D35 -2.71081 0.00651 0.00000 0.00812 0.00837 -2.70244 D36 1.95620 0.00008 0.00000 -0.01347 -0.01344 1.94276 D37 -1.01696 0.00249 0.00000 0.01741 0.01716 -0.99980 D38 1.10272 0.00276 0.00000 0.01808 0.01768 1.12040 D39 3.13479 0.00233 0.00000 0.02194 0.02163 -3.12677 D40 1.31370 -0.00195 0.00000 -0.02330 -0.02337 1.29034 D41 -2.84980 -0.00167 0.00000 -0.02264 -0.02285 -2.87265 D42 -0.81774 -0.00211 0.00000 -0.01877 -0.01889 -0.83663 D43 -3.02767 0.00299 0.00000 0.01348 0.01353 -3.01414 D44 -0.90799 0.00327 0.00000 0.01414 0.01405 -0.89394 D45 1.12407 0.00283 0.00000 0.01801 0.01801 1.14208 D46 1.20871 0.00071 0.00000 0.02215 0.02225 1.23096 D47 -0.50854 0.00079 0.00000 0.02372 0.02385 -0.48469 D48 -1.20956 -0.00071 0.00000 -0.02207 -0.02216 -1.23172 D49 0.50833 -0.00079 0.00000 -0.02371 -0.02385 0.48448 D50 0.00028 -0.00001 0.00000 -0.00012 -0.00012 0.00016 D51 -2.96988 0.00233 0.00000 0.03186 0.03213 -2.93775 D52 2.97025 -0.00234 0.00000 -0.03200 -0.03227 2.93798 D53 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D54 1.15969 -0.00332 0.00000 -0.01104 -0.01135 1.14834 D55 -0.61641 -0.00369 0.00000 0.00960 0.00942 -0.60699 D56 2.95427 0.00061 0.00000 0.01162 0.01133 2.96559 D57 -1.80847 -0.00097 0.00000 0.02051 0.02036 -1.78810 D58 2.69862 -0.00133 0.00000 0.04115 0.04113 2.73975 D59 -0.01389 0.00297 0.00000 0.04317 0.04304 0.02915 D60 -1.16015 0.00334 0.00000 0.01126 0.01157 -1.14859 D61 0.61584 0.00370 0.00000 -0.00940 -0.00922 0.60663 D62 -2.95419 -0.00061 0.00000 -0.01160 -0.01130 -2.96549 D63 1.80820 0.00098 0.00000 -0.02039 -0.02025 1.78794 D64 -2.69899 0.00134 0.00000 -0.04105 -0.04104 -2.74003 D65 0.01416 -0.00297 0.00000 -0.04325 -0.04312 -0.02896 D66 1.17357 0.00264 0.00000 0.02736 0.02694 1.20051 D67 -2.99445 0.00267 0.00000 0.01914 0.01886 -2.97559 D68 -0.98926 0.00238 0.00000 0.01610 0.01585 -0.97341 D69 -0.58665 -0.00322 0.00000 0.01122 0.01103 -0.57561 D70 1.52851 -0.00320 0.00000 0.00299 0.00295 1.53147 D71 -2.74947 -0.00349 0.00000 -0.00004 -0.00006 -2.74953 D72 2.95946 0.00121 0.00000 0.01842 0.01827 2.97773 D73 -1.20857 0.00123 0.00000 0.01019 0.01019 -1.19837 D74 0.79663 0.00094 0.00000 0.00716 0.00718 0.80381 D75 -0.00028 0.00000 0.00000 0.00002 0.00002 -0.00026 D76 2.09849 0.00000 0.00000 -0.00931 -0.00936 2.08913 D77 -2.15655 0.00034 0.00000 -0.00916 -0.00931 -2.16587 D78 -2.09919 0.00000 0.00000 0.00938 0.00943 -2.08976 D79 -0.00042 0.00000 0.00000 0.00005 0.00005 -0.00037 D80 2.02772 0.00035 0.00000 0.00020 0.00009 2.02781 D81 2.15589 -0.00034 0.00000 0.00920 0.00936 2.16525 D82 -2.02852 -0.00035 0.00000 -0.00013 -0.00003 -2.02854 D83 -0.00038 0.00000 0.00000 0.00002 0.00002 -0.00036 D84 1.72194 -0.00041 0.00000 0.02537 0.02539 1.74734 D85 -0.46322 0.00052 0.00000 0.01906 0.01931 -0.44391 D86 -2.53210 -0.00023 0.00000 0.02016 0.02025 -2.51185 D87 -1.17301 -0.00265 0.00000 -0.02747 -0.02704 -1.20006 D88 0.58721 0.00322 0.00000 -0.01130 -0.01112 0.57609 D89 -2.95955 -0.00120 0.00000 -0.01831 -0.01816 -2.97771 D90 2.99510 -0.00268 0.00000 -0.01926 -0.01898 2.97612 D91 -1.52786 0.00320 0.00000 -0.00310 -0.00306 -1.53092 D92 1.20856 -0.00122 0.00000 -0.01010 -0.01010 1.19846 D93 0.98984 -0.00239 0.00000 -0.01620 -0.01594 0.97390 D94 2.75007 0.00349 0.00000 -0.00003 -0.00002 2.75005 D95 -0.79669 -0.00093 0.00000 -0.00704 -0.00706 -0.80376 D96 0.46371 -0.00052 0.00000 -0.01907 -0.01932 0.44439 D97 -1.72148 0.00041 0.00000 -0.02542 -0.02544 -1.74691 D98 2.53260 0.00023 0.00000 -0.02019 -0.02028 2.51232 Item Value Threshold Converged? Maximum Force 0.015327 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121870 0.001800 NO RMS Displacement 0.031907 0.001200 NO Predicted change in Energy=-4.912762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384151 0.000244 0.350306 2 6 0 0.689518 -0.696035 -1.003297 3 6 0 0.689353 0.695819 -1.003434 4 1 0 3.445355 0.000260 0.066906 5 1 0 0.419301 -1.383159 -1.785208 6 1 0 0.418914 1.382661 -1.785527 7 1 0 2.237043 0.000414 1.437212 8 8 0 1.746689 1.153804 -0.210970 9 8 0 1.746812 -1.153602 -0.210552 10 6 0 -2.072600 0.702479 -0.677855 11 6 0 -2.072470 -0.702686 -0.677867 12 6 0 -1.135089 -1.360246 0.107792 13 6 0 -0.709831 -0.775941 1.435803 14 6 0 -0.710081 0.775975 1.435812 15 6 0 -1.135186 1.360168 0.107690 16 1 0 -2.656970 1.246275 -1.416029 17 1 0 -2.656687 -1.246576 -1.416096 18 1 0 -0.998917 -2.436031 0.006124 19 1 0 -1.412582 -1.142071 2.202240 20 1 0 -1.413239 1.141859 2.201995 21 1 0 -0.999325 2.436000 0.006053 22 1 0 0.275471 1.170289 1.724683 23 1 0 0.275948 -1.169960 1.724316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277900 0.000000 3 C 2.277889 1.391855 0.000000 4 H 1.098394 3.037236 3.037265 0.000000 5 H 3.214787 1.075425 2.237464 3.808041 0.000000 6 H 3.214813 2.237429 1.075434 3.808135 2.765820 7 H 1.096816 2.972535 2.972488 1.826952 3.949993 8 O 1.432512 2.273169 1.398466 2.072039 3.267470 9 O 1.432523 1.398458 2.273157 2.072059 2.072323 10 C 4.627405 3.113045 2.781084 5.612095 3.433029 11 C 4.627389 2.781102 3.112793 5.612060 2.810369 12 C 3.780846 2.237160 2.964931 4.778401 2.449511 13 C 3.369495 2.813143 3.173905 4.443191 3.466780 14 C 3.369622 3.174105 2.813318 4.443342 4.038853 15 C 3.780740 2.965098 2.237163 4.778323 3.677680 16 H 5.485020 3.891260 3.416301 6.402346 4.063701 17 H 5.484960 3.416224 3.890909 6.402251 3.101065 18 H 4.183186 2.626277 3.698371 5.068606 2.515701 19 H 4.376040 3.859177 4.251155 5.428087 4.394731 20 H 4.376324 4.251275 3.859355 5.428425 5.062776 21 H 4.183220 3.698733 2.626581 5.068700 4.450515 22 H 2.775689 3.331138 2.799830 3.763689 4.342824 23 H 2.775212 2.799200 3.330564 3.763185 3.518915 6 7 8 9 10 6 H 0.000000 7 H 3.949968 0.000000 8 O 2.072339 2.070570 0.000000 9 O 3.267490 2.070557 2.307406 0.000000 10 C 2.810200 4.851745 3.874099 4.272156 0.000000 11 C 3.432576 4.851785 4.272063 3.874097 1.405165 12 C 3.677380 3.871696 3.837538 2.906785 2.398125 13 C 4.038638 3.047425 3.531327 2.981310 2.917261 14 C 3.466946 3.047464 2.981671 3.531304 2.515839 15 C 2.449490 3.871497 2.906774 3.837477 1.388661 16 H 3.100998 5.800390 4.566501 5.158090 1.087246 17 H 4.063089 5.800427 5.157894 4.566485 2.164480 18 H 4.450019 4.296012 4.524643 3.038190 3.386867 19 H 5.062700 3.900040 4.590819 3.975358 3.483236 20 H 4.394895 3.900302 3.975889 4.590801 2.986862 21 H 2.516084 4.295856 3.038375 4.524758 2.150522 22 H 3.519553 2.301959 2.431360 3.363102 3.391824 23 H 4.342271 2.301760 3.362780 2.430519 3.846054 11 12 13 14 15 11 C 0.000000 12 C 1.388643 0.000000 13 C 2.515900 1.511909 0.000000 14 C 2.917222 2.551021 1.551917 0.000000 15 C 2.398117 2.720414 2.551034 1.511921 0.000000 16 H 2.164480 3.381140 4.001707 3.484904 2.156506 17 H 1.087248 2.156483 3.484978 4.001671 3.381124 18 H 2.150546 1.089125 2.209853 3.527665 3.800001 19 H 2.987227 2.123986 1.102423 2.181702 3.274949 20 H 3.482892 3.274688 2.181695 1.102424 2.123932 21 H 3.386848 3.800035 3.527685 2.209877 1.089130 22 H 3.846182 3.317774 2.200474 1.100110 2.154223 23 H 3.391740 2.154155 1.100115 2.200489 3.317579 16 17 18 19 20 16 H 0.000000 17 H 2.492851 0.000000 18 H 4.281477 2.487110 0.000000 19 H 4.510495 3.827672 2.582320 0.000000 20 H 3.827253 4.510140 4.218389 2.283930 0.000000 21 H 2.487076 4.281439 4.872031 4.218603 2.582303 22 H 4.297565 4.929836 4.193216 2.902515 1.755101 23 H 4.929703 4.297489 2.486041 1.755086 2.902764 21 22 23 21 H 0.000000 22 H 2.486126 0.000000 23 H 4.193054 2.340249 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373391 -0.000139 0.384000 2 6 0 -0.698411 0.695999 -0.993921 3 6 0 -0.698294 -0.695856 -0.993973 4 1 0 -3.438568 -0.000137 0.115918 5 1 0 -0.439465 1.383064 -1.779686 6 1 0 -0.439173 -1.382756 -1.779837 7 1 0 -2.210640 -0.000246 1.468673 8 8 0 -1.744119 -1.153755 -0.186330 9 8 0 -1.744160 1.153651 -0.186055 10 6 0 2.068062 -0.702589 -0.708217 11 6 0 2.067979 0.702576 -0.708316 12 6 0 1.142035 1.360217 0.090725 13 6 0 0.735934 0.776010 1.424761 14 6 0 0.736133 -0.775907 1.424864 15 6 0 1.142041 -1.360197 0.090792 16 1 0 2.641720 -1.246451 -1.454699 17 1 0 2.641518 1.246400 -1.454919 18 1 0 1.004448 2.436000 -0.009038 19 1 0 1.449667 1.142163 2.180971 20 1 0 1.450245 -1.141767 2.180860 21 1 0 1.004695 -2.436031 -0.008809 22 1 0 -0.245168 -1.170170 1.727929 23 1 0 -0.245573 1.170080 1.727422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063483 1.0592305 0.9899753 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 656.3020795956 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\exo_TS_TS_B3blah.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000034 -0.006238 0.000013 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) = -500.486814825 A.U. after 13 cycles NFock= 13 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 -0.007254486 -0.000001042 -0.007838714 2 6 -0.000828979 -0.009562294 0.009132422 3 6 -0.000823558 0.009583689 0.009114252 4 1 0.000424872 -0.000000016 0.003742255 5 1 0.001635881 0.002788869 -0.004255782 6 1 0.001641972 -0.002791940 -0.004249986 7 1 0.003956502 0.000000571 0.000137695 8 8 0.004060383 -0.005750080 -0.001395248 9 8 0.004067329 0.005748446 -0.001404985 10 6 -0.008250107 -0.006053770 0.001194738 11 6 -0.008272668 0.006051610 0.001200816 12 6 0.008670132 0.000586527 -0.003679668 13 6 -0.000211265 -0.002879715 0.004861708 14 6 -0.000212560 0.002877769 0.004856504 15 6 0.008641162 -0.000595327 -0.003675267 16 1 0.000584445 0.000240305 -0.001149932 17 1 0.000580807 -0.000240628 -0.001145735 18 1 -0.002398357 -0.000228418 0.000487395 19 1 0.001507602 0.000580904 -0.001409922 20 1 0.001512353 -0.000580007 -0.001406931 21 1 -0.002384208 0.000223681 0.000483849 22 1 -0.003320836 0.000539042 -0.001801597 23 1 -0.003326415 -0.000538175 -0.001797870 ------------------------------------------------------------------- Cartesian Forces: Max 0.009583689 RMS 0.004105732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005758836 RMS 0.001409387 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15492 0.16236 Eigenvalues --- 0.16922 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26074 0.27577 0.28270 0.29837 0.30385 Eigenvalues --- 0.31001 0.32081 0.33289 0.33984 0.35162 Eigenvalues --- 0.35183 0.36042 0.36147 0.38800 0.38923 Eigenvalues --- 0.40708 0.40995 0.43287 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D16 D23 1 -0.55586 -0.55571 0.18265 -0.18262 -0.14312 D35 R5 D15 D19 D64 1 0.14311 0.13454 0.11440 -0.11439 0.11015 RFO step: Lambda0=7.695946898D-04 Lambda=-3.69013997D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753117 RMS(Int)= 0.00035374 Iteration 2 RMS(Cart)= 0.00034758 RMS(Int)= 0.00016667 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07566 -0.00056 0.00000 0.00032 0.00032 2.07598 R2 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R3 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69198 R4 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69199 R5 2.63022 0.00242 0.00000 -0.00818 -0.00776 2.62247 R6 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R7 2.64270 -0.00220 0.00000 -0.01145 -0.01144 2.63126 R8 4.22762 0.00083 0.00000 0.12841 0.12855 4.35617 R9 2.03228 0.00089 0.00000 0.00289 0.00289 2.03517 R10 2.64272 -0.00220 0.00000 -0.01147 -0.01147 2.63125 R11 4.22763 0.00082 0.00000 0.12848 0.12861 4.35624 R12 4.35007 0.00153 0.00000 0.07372 0.07372 4.42379 R13 4.34970 0.00153 0.00000 0.07383 0.07383 4.42352 R14 2.65538 -0.00454 0.00000 0.00384 0.00356 2.65894 R15 2.62419 0.00575 0.00000 -0.00479 -0.00492 2.61927 R16 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R17 2.62415 0.00576 0.00000 -0.00475 -0.00488 2.61928 R18 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R19 2.85709 0.00125 0.00000 0.00509 0.00513 2.86223 R20 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R21 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R22 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R23 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R24 2.85712 0.00125 0.00000 0.00508 0.00512 2.86224 R25 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R26 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07046 R27 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 A1 1.96629 -0.00221 0.00000 -0.04333 -0.04330 1.92299 A2 1.90585 0.00048 0.00000 0.01020 0.01012 1.91597 A3 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A4 1.90547 -0.00011 0.00000 0.01087 0.01092 1.91640 A5 1.90544 -0.00011 0.00000 0.01091 0.01096 1.91640 A6 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A7 2.26377 -0.00235 0.00000 -0.03653 -0.03635 2.22743 A8 1.90428 -0.00096 0.00000 -0.00064 -0.00088 1.90340 A9 1.87219 -0.00033 0.00000 -0.00647 -0.00645 1.86574 A10 1.97476 0.00161 0.00000 0.02146 0.02097 1.99574 A11 1.53726 0.00144 0.00000 0.00830 0.00781 1.54507 A12 1.81104 0.00234 0.00000 0.03137 0.03129 1.84233 A13 2.26369 -0.00235 0.00000 -0.03645 -0.03627 2.22742 A14 1.90429 -0.00096 0.00000 -0.00063 -0.00087 1.90342 A15 1.87235 -0.00033 0.00000 -0.00660 -0.00658 1.86577 A16 1.97477 0.00161 0.00000 0.02146 0.02098 1.99574 A17 1.53724 0.00144 0.00000 0.00831 0.00781 1.54505 A18 1.81102 0.00234 0.00000 0.03134 0.03127 1.84229 A19 1.81123 -0.00015 0.00000 -0.00284 -0.00283 1.80840 A20 1.81090 -0.00015 0.00000 -0.00272 -0.00271 1.80819 A21 1.06651 -0.00019 0.00000 -0.00782 -0.00790 1.05861 A22 1.87000 0.00008 0.00000 -0.00300 -0.00316 1.86684 A23 1.87001 0.00008 0.00000 -0.00301 -0.00316 1.86684 A24 2.06412 -0.00014 0.00000 0.00348 0.00335 2.06747 A25 2.09463 0.00001 0.00000 -0.00355 -0.00382 2.09080 A26 2.10599 -0.00008 0.00000 -0.00660 -0.00682 2.09917 A27 2.06415 -0.00015 0.00000 0.00345 0.00333 2.06748 A28 2.09463 0.00001 0.00000 -0.00354 -0.00382 2.09080 A29 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09916 A30 1.70013 0.00292 0.00000 0.02260 0.02247 1.72259 A31 1.66302 -0.00130 0.00000 -0.02533 -0.02529 1.63774 A32 1.71624 0.00019 0.00000 0.01648 0.01670 1.73294 A33 2.09882 -0.00030 0.00000 0.00093 0.00116 2.09998 A34 2.09360 -0.00069 0.00000 -0.01172 -0.01215 2.08145 A35 2.01370 0.00020 0.00000 0.00482 0.00492 2.01861 A36 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A37 1.87865 0.00009 0.00000 -0.00033 -0.00037 1.87828 A38 1.92195 -0.00001 0.00000 -0.00740 -0.00715 1.91479 A39 1.90923 0.00015 0.00000 -0.00230 -0.00213 1.90710 A40 1.93725 0.00030 0.00000 0.01023 0.01009 1.94734 A41 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A42 1.96756 -0.00039 0.00000 -0.00011 -0.00030 1.96726 A43 1.90922 0.00015 0.00000 -0.00230 -0.00213 1.90708 A44 1.93723 0.00030 0.00000 0.01023 0.01010 1.94733 A45 1.87856 0.00009 0.00000 -0.00030 -0.00034 1.87823 A46 1.92203 -0.00001 0.00000 -0.00743 -0.00718 1.91485 A47 1.84414 -0.00013 0.00000 -0.00041 -0.00047 1.84367 A48 1.70010 0.00292 0.00000 0.02257 0.02245 1.72254 A49 1.66316 -0.00129 0.00000 -0.02538 -0.02534 1.63782 A50 1.71656 0.00018 0.00000 0.01625 0.01647 1.73303 A51 2.09870 -0.00030 0.00000 0.00099 0.00123 2.09992 A52 2.09353 -0.00069 0.00000 -0.01164 -0.01206 2.08146 A53 2.01371 0.00020 0.00000 0.00479 0.00489 2.01860 A54 2.15130 0.00000 0.00000 0.00519 0.00501 2.15631 A55 2.15151 0.00000 0.00000 0.00512 0.00495 2.15646 D1 2.59088 0.00012 0.00000 0.00444 0.00448 2.59536 D2 -2.59069 -0.00012 0.00000 -0.00453 -0.00457 -2.59526 D3 0.47037 0.00106 0.00000 0.01260 0.01264 0.48301 D4 1.57198 0.00082 0.00000 0.00362 0.00360 1.57557 D5 -1.57179 -0.00082 0.00000 -0.00371 -0.00368 -1.57547 D6 -0.47018 -0.00106 0.00000 -0.01268 -0.01272 -0.48290 D7 2.14127 0.00278 0.00000 0.06247 0.06253 2.20380 D8 -1.98516 0.00027 0.00000 0.02233 0.02235 -1.96281 D9 0.07770 0.00102 0.00000 0.04300 0.04317 0.12087 D10 -2.14115 -0.00278 0.00000 -0.06256 -0.06262 -2.20377 D11 1.98529 -0.00028 0.00000 -0.02243 -0.02246 1.96283 D12 -0.07759 -0.00102 0.00000 -0.04309 -0.04326 -0.12084 D13 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D14 -2.54678 0.00262 0.00000 0.02011 0.01997 -2.52681 D15 1.78504 0.00053 0.00000 -0.01265 -0.01261 1.77243 D16 2.54701 -0.00262 0.00000 -0.02022 -0.02008 2.52693 D17 0.00018 0.00000 0.00000 -0.00014 -0.00014 0.00004 D18 -1.95118 -0.00209 0.00000 -0.03290 -0.03272 -1.98390 D19 -1.78487 -0.00053 0.00000 0.01262 0.01258 -1.77229 D20 1.95149 0.00209 0.00000 0.03270 0.03252 1.98401 D21 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D22 0.04853 0.00057 0.00000 0.02695 0.02696 0.07550 D23 2.70229 -0.00289 0.00000 -0.00991 -0.01042 2.69186 D24 -1.94287 0.00021 0.00000 0.01925 0.01918 -1.92369 D25 0.99961 -0.00104 0.00000 -0.01172 -0.01158 0.98804 D26 -1.12069 -0.00101 0.00000 -0.01162 -0.01138 -1.13207 D27 3.12658 -0.00097 0.00000 -0.01415 -0.01382 3.11276 D28 -1.29058 0.00100 0.00000 0.02571 0.02576 -1.26482 D29 2.87230 0.00103 0.00000 0.02581 0.02595 2.89825 D30 0.83638 0.00107 0.00000 0.02328 0.02352 0.85990 D31 3.01388 -0.00118 0.00000 -0.00070 -0.00078 3.01310 D32 0.89359 -0.00115 0.00000 -0.00060 -0.00059 0.89299 D33 -1.14233 -0.00111 0.00000 -0.00314 -0.00303 -1.14536 D34 -0.04883 -0.00057 0.00000 -0.02672 -0.02674 -0.07557 D35 -2.70244 0.00289 0.00000 0.00997 0.01048 -2.69195 D36 1.94276 -0.00021 0.00000 -0.01918 -0.01911 1.92365 D37 -0.99980 0.00104 0.00000 0.01178 0.01163 -0.98816 D38 1.12040 0.00101 0.00000 0.01174 0.01150 1.13190 D39 -3.12677 0.00097 0.00000 0.01418 0.01385 -3.11291 D40 1.29034 -0.00100 0.00000 -0.02560 -0.02565 1.26468 D41 -2.87265 -0.00103 0.00000 -0.02564 -0.02579 -2.89844 D42 -0.83663 -0.00107 0.00000 -0.02320 -0.02343 -0.86006 D43 -3.01414 0.00119 0.00000 0.00081 0.00089 -3.01325 D44 -0.89394 0.00116 0.00000 0.00077 0.00076 -0.89318 D45 1.14208 0.00111 0.00000 0.00322 0.00311 1.14519 D46 1.23096 0.00048 0.00000 0.02862 0.02862 1.25958 D47 -0.48469 0.00060 0.00000 0.03158 0.03157 -0.45312 D48 -1.23172 -0.00047 0.00000 -0.02835 -0.02834 -1.26007 D49 0.48448 -0.00060 0.00000 -0.03151 -0.03150 0.45299 D50 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D51 -2.93775 0.00118 0.00000 0.03708 0.03724 -2.90051 D52 2.93798 -0.00119 0.00000 -0.03729 -0.03745 2.90053 D53 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D54 1.14834 -0.00143 0.00000 -0.00801 -0.00813 1.14021 D55 -0.60699 -0.00163 0.00000 0.00782 0.00770 -0.59929 D56 2.96559 0.00042 0.00000 0.02218 0.02190 2.98749 D57 -1.78810 -0.00025 0.00000 0.02898 0.02897 -1.75913 D58 2.73975 -0.00045 0.00000 0.04482 0.04480 2.78455 D59 0.02915 0.00160 0.00000 0.05918 0.05900 0.08815 D60 -1.14859 0.00144 0.00000 0.00825 0.00836 -1.14023 D61 0.60663 0.00163 0.00000 -0.00753 -0.00741 0.59922 D62 -2.96549 -0.00042 0.00000 -0.02222 -0.02193 -2.98742 D63 1.78794 0.00026 0.00000 -0.02886 -0.02885 1.75909 D64 -2.74003 0.00045 0.00000 -0.04464 -0.04462 -2.78465 D65 -0.02896 -0.00160 0.00000 -0.05933 -0.05915 -0.08811 D66 1.20051 0.00110 0.00000 0.01954 0.01932 1.21983 D67 -2.97559 0.00110 0.00000 0.01636 0.01622 -2.95938 D68 -0.97341 0.00100 0.00000 0.01188 0.01180 -0.96160 D69 -0.57561 -0.00147 0.00000 0.00831 0.00819 -0.56743 D70 1.53147 -0.00147 0.00000 0.00513 0.00508 1.53655 D71 -2.74953 -0.00157 0.00000 0.00065 0.00067 -2.74886 D72 2.97773 0.00069 0.00000 0.02622 0.02621 3.00394 D73 -1.19837 0.00070 0.00000 0.02305 0.02311 -1.17526 D74 0.80381 0.00059 0.00000 0.01857 0.01869 0.82251 D75 -0.00026 0.00000 0.00000 0.00010 0.00010 -0.00016 D76 2.08913 -0.00003 0.00000 -0.00193 -0.00198 2.08716 D77 -2.16587 0.00007 0.00000 0.00213 0.00204 -2.16382 D78 -2.08976 0.00004 0.00000 0.00217 0.00222 -2.08755 D79 -0.00037 0.00000 0.00000 0.00014 0.00014 -0.00023 D80 2.02781 0.00011 0.00000 0.00421 0.00416 2.03198 D81 2.16525 -0.00007 0.00000 -0.00192 -0.00183 2.16342 D82 -2.02854 -0.00011 0.00000 -0.00395 -0.00390 -2.03245 D83 -0.00036 0.00000 0.00000 0.00012 0.00012 -0.00024 D84 1.74734 0.00017 0.00000 0.02728 0.02731 1.77465 D85 -0.44391 0.00046 0.00000 0.02547 0.02570 -0.41822 D86 -2.51185 0.00020 0.00000 0.02305 0.02316 -2.48869 D87 -1.20006 -0.00110 0.00000 -0.01972 -0.01950 -1.21956 D88 0.57609 0.00147 0.00000 -0.00853 -0.00841 0.56768 D89 -2.97771 -0.00069 0.00000 -0.02611 -0.02610 -3.00382 D90 2.97612 -0.00111 0.00000 -0.01658 -0.01643 2.95969 D91 -1.53092 0.00146 0.00000 -0.00538 -0.00534 -1.53626 D92 1.19846 -0.00070 0.00000 -0.02297 -0.02303 1.17543 D93 0.97390 -0.00100 0.00000 -0.01207 -0.01198 0.96192 D94 2.75005 0.00157 0.00000 -0.00087 -0.00089 2.74916 D95 -0.80376 -0.00059 0.00000 -0.01846 -0.01858 -0.82234 D96 0.44439 -0.00046 0.00000 -0.02562 -0.02585 0.41854 D97 -1.74691 -0.00017 0.00000 -0.02744 -0.02747 -1.77439 D98 2.51232 -0.00020 0.00000 -0.02322 -0.02333 2.48899 Item Value Threshold Converged? Maximum Force 0.005759 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117975 0.001800 NO RMS Displacement 0.027490 0.001200 NO Predicted change in Energy=-1.623261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415300 0.000237 0.341961 2 6 0 0.731447 -0.693923 -1.002747 3 6 0 0.731332 0.693827 -1.002873 4 1 0 3.488933 0.000291 0.109261 5 1 0 0.455189 -1.351456 -1.809709 6 1 0 0.454901 1.351159 -1.809940 7 1 0 2.263468 0.000356 1.429190 8 8 0 1.797709 1.148640 -0.231672 9 8 0 1.797877 -1.148395 -0.231408 10 6 0 -2.111650 0.703379 -0.658517 11 6 0 -2.111566 -0.703672 -0.658458 12 6 0 -1.169928 -1.364058 0.115091 13 6 0 -0.721080 -0.779118 1.438146 14 6 0 -0.721297 0.779137 1.438119 15 6 0 -1.170092 1.363935 0.114979 16 1 0 -2.677209 1.244056 -1.414902 17 1 0 -2.677043 -1.244478 -1.414811 18 1 0 -1.061346 -2.443060 0.015474 19 1 0 -1.410516 -1.141817 2.213132 20 1 0 -1.411015 1.141659 2.212939 21 1 0 -1.061668 2.442950 0.015326 22 1 0 0.261723 1.182139 1.705857 23 1 0 0.262111 -1.181849 1.705658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263947 0.000000 3 C 2.263934 1.387750 0.000000 4 H 1.098561 3.053231 3.053227 0.000000 5 H 3.209173 1.076966 2.215947 3.835787 0.000000 6 H 3.209179 2.215941 1.076965 3.835821 2.702614 7 H 1.097780 2.956929 2.956903 1.801104 3.948130 8 O 1.424536 2.264180 1.392396 2.072481 3.247005 9 O 1.424542 1.392402 2.264169 2.072488 2.082085 10 C 4.689205 3.186557 2.863777 5.696520 3.483712 11 C 4.689226 2.863800 3.186486 5.696538 2.886734 12 C 3.842738 2.305184 3.016542 4.854531 2.519131 13 C 3.412608 2.841663 3.199632 4.483037 3.501391 14 C 3.412695 3.199718 2.841804 4.483134 4.058562 15 C 3.842685 3.016610 2.305222 4.854489 3.703958 16 H 5.528771 3.942660 3.477164 6.472351 4.087110 17 H 5.528790 3.477170 3.942555 6.472365 3.158839 18 H 4.261850 2.703768 3.753770 5.165636 2.612043 19 H 4.409358 3.889794 4.277826 5.453007 4.439375 20 H 4.409545 4.277866 3.889942 5.453225 5.087241 21 H 4.261789 3.753892 2.703888 5.165595 4.475391 22 H 2.809804 3.328180 2.792168 3.789560 4.337711 23 H 2.809487 2.791739 3.327833 3.789237 3.524748 6 7 8 9 10 6 H 0.000000 7 H 3.948106 0.000000 8 O 2.082085 2.072185 0.000000 9 O 3.247017 2.072194 2.297036 0.000000 10 C 2.886621 4.898410 3.957719 4.346941 0.000000 11 C 3.483532 4.898454 4.346911 3.957764 1.407051 12 C 3.703811 3.921312 3.903943 2.995737 2.399918 13 C 4.058457 3.084669 3.584528 3.044490 2.920185 14 C 3.501505 3.084704 3.044688 3.584541 2.516884 15 C 2.519142 3.921202 2.995724 3.903924 1.386060 16 H 3.158740 5.834890 4.629690 5.210651 1.088259 17 H 4.086873 5.834947 5.210589 4.629750 2.164670 18 H 4.475180 4.361566 4.597346 3.148375 3.384890 19 H 5.087221 3.926485 4.638531 4.033560 3.484639 20 H 4.439491 3.926660 4.033866 4.638552 2.988015 21 H 2.612200 4.361399 3.148378 4.597351 2.140708 22 H 3.525154 2.340969 2.472730 3.397669 3.384136 23 H 4.337364 2.340826 3.397424 2.472230 3.844237 11 12 13 14 15 11 C 0.000000 12 C 1.386062 0.000000 13 C 2.516921 1.514626 0.000000 14 C 2.920138 2.558311 1.558255 0.000000 15 C 2.399912 2.727993 2.558331 1.514630 0.000000 16 H 2.164672 3.378614 4.007438 3.490197 2.150886 17 H 1.088258 2.150883 3.490232 4.007390 3.378606 18 H 2.140704 1.089017 2.215509 3.538659 3.809847 19 H 2.988222 2.123452 1.098852 2.183056 3.277017 20 H 3.484384 3.276843 2.183048 1.098853 2.123414 21 H 3.384893 3.809853 3.538663 2.215506 1.089018 22 H 3.844316 3.326151 2.210001 1.095638 2.148031 23 H 3.384087 2.147986 1.095637 2.210008 3.326031 16 17 18 19 20 16 H 0.000000 17 H 2.488534 0.000000 18 H 4.272214 2.468358 0.000000 19 H 4.523222 3.844035 2.577762 0.000000 20 H 3.843821 4.522946 4.219162 2.283476 0.000000 21 H 2.468374 4.272218 4.886010 4.219312 2.577770 22 H 4.287225 4.925788 4.213072 2.907660 1.748377 23 H 4.925700 4.287177 2.489763 1.748375 2.907812 21 22 23 21 H 0.000000 22 H 2.489759 0.000000 23 H 4.212930 2.363988 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394218 -0.000058 0.407599 2 6 0 -0.747784 0.693892 -0.982776 3 6 0 -0.747754 -0.693858 -0.982794 4 1 0 -3.473821 -0.000066 0.204391 5 1 0 -0.493691 1.351345 -1.797054 6 1 0 -0.493569 -1.351269 -1.797076 7 1 0 -2.212666 -0.000101 1.490262 8 8 0 -1.792637 -1.148545 -0.182640 9 8 0 -1.792662 1.148491 -0.182556 10 6 0 2.103592 -0.703556 -0.716428 11 6 0 2.103593 0.703495 -0.716480 12 6 0 1.183533 1.363999 0.082515 13 6 0 0.771053 0.779191 1.417413 14 6 0 0.771177 -0.779064 1.417505 15 6 0 1.183532 -1.363993 0.082617 16 1 0 2.648192 -1.244327 -1.487976 17 1 0 2.648175 1.244207 -1.488080 18 1 0 1.072327 2.443000 -0.014178 19 1 0 1.481477 1.141909 2.173198 20 1 0 1.481836 -1.141567 2.173174 21 1 0 1.072357 -2.443009 -0.013942 22 1 0 -0.204165 -1.181985 1.712098 23 1 0 -0.204419 1.182003 1.711720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097753 1.0247958 0.9593790 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 652.1173040111 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\exo_TS_TS_B3blah.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000012 -0.005306 0.000009 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) = -500.488546723 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 0.000132326 0.000000044 -0.000640631 2 6 -0.000534900 -0.001378572 0.001109106 3 6 -0.000537310 0.001384252 0.001107847 4 1 0.000049604 -0.000000280 0.000215592 5 1 0.000290244 0.000356995 -0.000552829 6 1 0.000291701 -0.000356871 -0.000552701 7 1 0.000254200 -0.000000915 0.000345712 8 8 0.001351931 -0.000041351 -0.000356005 9 8 0.001352283 0.000041469 -0.000357303 10 6 -0.001320735 -0.000252170 -0.000003549 11 6 -0.001320682 0.000251148 -0.000001229 12 6 0.000994519 -0.000059628 -0.000514752 13 6 -0.000471401 0.000035671 0.000448177 14 6 -0.000471357 -0.000036565 0.000449378 15 6 0.000992185 0.000057313 -0.000511298 16 1 -0.000001355 -0.000009199 -0.000054003 17 1 -0.000002597 0.000008832 -0.000053031 18 1 -0.000298309 -0.000082312 0.000330638 19 1 0.000004282 0.000012582 0.000041297 20 1 0.000005986 -0.000012388 0.000042824 21 1 -0.000295820 0.000081661 0.000327554 22 1 -0.000231750 0.000223069 -0.000412356 23 1 -0.000233046 -0.000222785 -0.000408438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384252 RMS 0.000543629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013977 RMS 0.000248973 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02903 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16226 Eigenvalues --- 0.16912 0.18889 0.23044 0.23906 0.25521 Eigenvalues --- 0.26043 0.27575 0.28250 0.29814 0.30384 Eigenvalues --- 0.30983 0.32069 0.33290 0.33977 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38800 0.38922 Eigenvalues --- 0.40700 0.40978 0.43198 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D16 D23 1 -0.55812 -0.55806 0.17998 -0.17996 -0.14544 D35 R5 D15 D19 D61 1 0.14542 0.13253 0.11202 -0.11201 0.10535 RFO step: Lambda0=3.160899041D-06 Lambda=-2.23869248D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857956 RMS(Int)= 0.00007699 Iteration 2 RMS(Cart)= 0.00006895 RMS(Int)= 0.00004372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R2 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R3 2.69198 -0.00013 0.00000 0.00080 0.00077 2.69275 R4 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R5 2.62247 0.00089 0.00000 0.00196 0.00204 2.62451 R6 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R7 2.63126 0.00053 0.00000 0.00104 0.00110 2.63236 R8 4.35617 0.00064 0.00000 0.02343 0.02346 4.37962 R9 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R10 2.63125 0.00053 0.00000 0.00103 0.00109 2.63234 R11 4.35624 0.00064 0.00000 0.02348 0.02351 4.37975 R12 4.42379 0.00052 0.00000 -0.00045 -0.00047 4.42332 R13 4.42352 0.00052 0.00000 -0.00022 -0.00024 4.42328 R14 2.65894 -0.00009 0.00000 0.00190 0.00189 2.66083 R15 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R16 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R17 2.61928 0.00101 0.00000 0.00046 0.00046 2.61974 R18 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R19 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R20 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R21 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R23 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R24 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R25 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R26 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07021 R27 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 A1 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91989 A2 1.91597 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A3 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A4 1.91640 -0.00023 0.00000 0.00260 0.00271 1.91911 A5 1.91640 -0.00023 0.00000 0.00259 0.00271 1.91911 A6 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87363 A7 2.22743 -0.00024 0.00000 -0.00795 -0.00795 2.21948 A8 1.90340 -0.00017 0.00000 -0.00080 -0.00091 1.90249 A9 1.86574 -0.00010 0.00000 -0.00142 -0.00143 1.86431 A10 1.99574 0.00010 0.00000 -0.00079 -0.00086 1.99488 A11 1.54507 0.00016 0.00000 -0.00002 -0.00006 1.54501 A12 1.84233 0.00054 0.00000 0.01947 0.01951 1.86184 A13 2.22742 -0.00024 0.00000 -0.00793 -0.00793 2.21949 A14 1.90342 -0.00017 0.00000 -0.00081 -0.00092 1.90250 A15 1.86577 -0.00010 0.00000 -0.00147 -0.00147 1.86430 A16 1.99574 0.00010 0.00000 -0.00079 -0.00086 1.99488 A17 1.54505 0.00016 0.00000 -0.00003 -0.00007 1.54498 A18 1.84229 0.00054 0.00000 0.01950 0.01954 1.86183 A19 1.80840 0.00013 0.00000 0.01429 0.01425 1.82264 A20 1.80819 0.00013 0.00000 0.01444 0.01440 1.82259 A21 1.05861 -0.00018 0.00000 0.00269 0.00268 1.06129 A22 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A23 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A24 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A25 2.09080 0.00001 0.00000 -0.00065 -0.00064 2.09016 A26 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A27 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A28 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A29 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A30 1.72259 0.00058 0.00000 0.00437 0.00439 1.72698 A31 1.63774 -0.00025 0.00000 -0.00357 -0.00359 1.63415 A32 1.73294 0.00002 0.00000 0.00634 0.00634 1.73928 A33 2.09998 -0.00011 0.00000 -0.00064 -0.00064 2.09934 A34 2.08145 -0.00005 0.00000 -0.00066 -0.00069 2.08076 A35 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01679 A36 1.96724 0.00007 0.00000 0.00051 0.00051 1.96775 A37 1.87828 -0.00003 0.00000 0.00156 0.00158 1.87986 A38 1.91479 0.00000 0.00000 -0.00491 -0.00493 1.90986 A39 1.90710 0.00000 0.00000 0.00004 0.00003 1.90712 A40 1.94734 -0.00006 0.00000 0.00252 0.00252 1.94986 A41 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A42 1.96726 0.00007 0.00000 0.00049 0.00050 1.96775 A43 1.90708 0.00000 0.00000 0.00005 0.00004 1.90712 A44 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A45 1.87823 -0.00003 0.00000 0.00162 0.00164 1.87986 A46 1.91485 0.00000 0.00000 -0.00495 -0.00498 1.90987 A47 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A48 1.72254 0.00058 0.00000 0.00438 0.00440 1.72694 A49 1.63782 -0.00025 0.00000 -0.00366 -0.00367 1.63415 A50 1.73303 0.00002 0.00000 0.00626 0.00626 1.73929 A51 2.09992 -0.00011 0.00000 -0.00058 -0.00058 2.09934 A52 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A53 2.01860 0.00000 0.00000 -0.00182 -0.00181 2.01679 A54 2.15631 0.00021 0.00000 -0.00153 -0.00156 2.15476 A55 2.15646 0.00021 0.00000 -0.00166 -0.00169 2.15478 D1 2.59536 0.00007 0.00000 -0.00355 -0.00362 2.59174 D2 -2.59526 -0.00007 0.00000 0.00348 0.00354 -2.59172 D3 0.48301 0.00017 0.00000 -0.00301 -0.00315 0.47986 D4 1.57557 0.00002 0.00000 0.00402 0.00401 1.57959 D5 -1.57547 -0.00002 0.00000 -0.00409 -0.00409 -1.57955 D6 -0.48290 -0.00017 0.00000 0.00294 0.00307 -0.47983 D7 2.20380 0.00038 0.00000 0.03716 0.03711 2.24091 D8 -1.96281 0.00043 0.00000 0.03492 0.03488 -1.92793 D9 0.12087 0.00025 0.00000 0.03852 0.03855 0.15942 D10 -2.20377 -0.00038 0.00000 -0.03718 -0.03713 -2.24090 D11 1.96283 -0.00043 0.00000 -0.03494 -0.03490 1.92793 D12 -0.12084 -0.00025 0.00000 -0.03855 -0.03857 -0.15941 D13 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D14 -2.52681 0.00050 0.00000 0.01654 0.01654 -2.51027 D15 1.77243 0.00001 0.00000 -0.00500 -0.00502 1.76742 D16 2.52693 -0.00050 0.00000 -0.01659 -0.01659 2.51034 D17 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D18 -1.98390 -0.00049 0.00000 -0.02158 -0.02159 -2.00549 D19 -1.77229 -0.00001 0.00000 0.00494 0.00496 -1.76733 D20 1.98401 0.00049 0.00000 0.02149 0.02151 2.00552 D21 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D22 0.07550 0.00013 0.00000 0.02411 0.02412 0.09961 D23 2.69186 -0.00041 0.00000 0.00716 0.00712 2.69898 D24 -1.92369 0.00006 0.00000 0.01625 0.01620 -1.90750 D25 0.98804 -0.00011 0.00000 -0.00173 -0.00173 0.98630 D26 -1.13207 -0.00004 0.00000 -0.00104 -0.00103 -1.13311 D27 3.11276 0.00001 0.00000 0.00061 0.00063 3.11339 D28 -1.26482 0.00010 0.00000 0.00706 0.00707 -1.25776 D29 2.89825 0.00017 0.00000 0.00775 0.00777 2.90602 D30 0.85990 0.00022 0.00000 0.00941 0.00943 0.86933 D31 3.01310 -0.00010 0.00000 0.00593 0.00592 3.01902 D32 0.89299 -0.00003 0.00000 0.00662 0.00662 0.89961 D33 -1.14536 0.00002 0.00000 0.00828 0.00828 -1.13708 D34 -0.07557 -0.00013 0.00000 -0.02405 -0.02405 -0.09962 D35 -2.69195 0.00041 0.00000 -0.00713 -0.00709 -2.69905 D36 1.92365 -0.00006 0.00000 -0.01623 -0.01618 1.90747 D37 -0.98816 0.00011 0.00000 0.00182 0.00182 -0.98634 D38 1.13190 0.00004 0.00000 0.00117 0.00116 1.13306 D39 -3.11291 -0.00001 0.00000 -0.00050 -0.00052 -3.11343 D40 1.26468 -0.00010 0.00000 -0.00696 -0.00697 1.25772 D41 -2.89844 -0.00017 0.00000 -0.00761 -0.00762 -2.90606 D42 -0.86006 -0.00022 0.00000 -0.00928 -0.00931 -0.86937 D43 -3.01325 0.00010 0.00000 -0.00583 -0.00582 -3.01906 D44 -0.89318 0.00003 0.00000 -0.00648 -0.00648 -0.89966 D45 1.14519 -0.00002 0.00000 -0.00815 -0.00816 1.13704 D46 1.25958 0.00019 0.00000 0.01642 0.01643 1.27601 D47 -0.45312 0.00014 0.00000 0.00686 0.00683 -0.44629 D48 -1.26007 -0.00019 0.00000 -0.01604 -0.01605 -1.27612 D49 0.45299 -0.00014 0.00000 -0.00674 -0.00671 0.44627 D50 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D51 -2.90051 0.00009 0.00000 0.00127 0.00127 -2.89924 D52 2.90053 -0.00009 0.00000 -0.00133 -0.00133 2.89920 D53 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D54 1.14021 -0.00022 0.00000 -0.00127 -0.00127 1.13894 D55 -0.59929 -0.00025 0.00000 0.00051 0.00051 -0.59878 D56 2.98749 0.00015 0.00000 0.00872 0.00871 2.99620 D57 -1.75913 -0.00012 0.00000 0.00014 0.00014 -1.75899 D58 2.78455 -0.00015 0.00000 0.00192 0.00193 2.78647 D59 0.08815 0.00025 0.00000 0.01013 0.01012 0.09827 D60 -1.14023 0.00022 0.00000 0.00129 0.00130 -1.13893 D61 0.59922 0.00025 0.00000 -0.00040 -0.00041 0.59881 D62 -2.98742 -0.00015 0.00000 -0.00878 -0.00878 -2.99620 D63 1.75909 0.00012 0.00000 -0.00012 -0.00011 1.75898 D64 -2.78465 0.00015 0.00000 -0.00181 -0.00182 -2.78646 D65 -0.08811 -0.00025 0.00000 -0.01019 -0.01019 -0.09829 D66 1.21983 0.00022 0.00000 0.00308 0.00309 1.22292 D67 -2.95938 0.00023 0.00000 0.00450 0.00451 -2.95486 D68 -0.96160 0.00025 0.00000 0.00316 0.00317 -0.95843 D69 -0.56743 -0.00029 0.00000 0.00026 0.00026 -0.56716 D70 1.53655 -0.00027 0.00000 0.00168 0.00168 1.53823 D71 -2.74886 -0.00025 0.00000 0.00034 0.00034 -2.74852 D72 3.00394 0.00011 0.00000 0.00808 0.00808 3.01202 D73 -1.17526 0.00013 0.00000 0.00950 0.00950 -1.16577 D74 0.82251 0.00014 0.00000 0.00815 0.00816 0.83067 D75 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00002 D76 2.08716 0.00000 0.00000 0.00253 0.00255 2.08970 D77 -2.16382 0.00000 0.00000 0.00438 0.00441 -2.15942 D78 -2.08755 0.00000 0.00000 -0.00218 -0.00219 -2.08974 D79 -0.00023 0.00000 0.00000 0.00021 0.00021 -0.00002 D80 2.03198 0.00000 0.00000 0.00206 0.00207 2.03405 D81 2.16342 0.00000 0.00000 -0.00402 -0.00405 2.15937 D82 -2.03245 0.00000 0.00000 -0.00163 -0.00165 -2.03409 D83 -0.00024 0.00000 0.00000 0.00021 0.00021 -0.00003 D84 1.77465 0.00015 0.00000 0.00481 0.00478 1.77942 D85 -0.41822 0.00011 0.00000 0.00598 0.00595 -0.41227 D86 -2.48869 0.00013 0.00000 0.00441 0.00439 -2.48430 D87 -1.21956 -0.00022 0.00000 -0.00329 -0.00330 -1.22286 D88 0.56768 0.00029 0.00000 -0.00050 -0.00050 0.56718 D89 -3.00382 -0.00011 0.00000 -0.00816 -0.00816 -3.01197 D90 2.95969 -0.00023 0.00000 -0.00475 -0.00476 2.95493 D91 -1.53626 0.00027 0.00000 -0.00196 -0.00196 -1.53821 D92 1.17543 -0.00012 0.00000 -0.00962 -0.00961 1.16582 D93 0.96192 -0.00025 0.00000 -0.00340 -0.00342 0.95850 D94 2.74916 0.00025 0.00000 -0.00061 -0.00062 2.74854 D95 -0.82234 -0.00014 0.00000 -0.00827 -0.00828 -0.83061 D96 0.41854 -0.00011 0.00000 -0.00626 -0.00623 0.41230 D97 -1.77439 -0.00016 0.00000 -0.00504 -0.00501 -1.77939 D98 2.48899 -0.00013 0.00000 -0.00468 -0.00466 2.48433 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043378 0.001800 NO RMS Displacement 0.008566 0.001200 NO Predicted change in Energy=-1.122266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426963 0.000220 0.338972 2 6 0 0.739940 -0.694420 -1.000888 3 6 0 0.739840 0.694412 -1.000980 4 1 0 3.504546 0.000290 0.127724 5 1 0 0.460792 -1.345311 -1.812633 6 1 0 0.460550 1.345168 -1.812784 7 1 0 2.256784 0.000285 1.424439 8 8 0 1.820658 1.148175 -0.248443 9 8 0 1.820832 -1.147912 -0.248277 10 6 0 -2.119124 0.703842 -0.656105 11 6 0 -2.119015 -0.704211 -0.656040 12 6 0 -1.176533 -1.365006 0.116563 13 6 0 -0.726302 -0.779198 1.439194 14 6 0 -0.726450 0.779228 1.439139 15 6 0 -1.176770 1.364857 0.116460 16 1 0 -2.684708 1.243923 -1.412975 17 1 0 -2.684521 -1.244448 -1.412857 18 1 0 -1.074481 -2.445166 0.022138 19 1 0 -1.413188 -1.141900 2.216533 20 1 0 -1.413421 1.141853 2.216440 21 1 0 -1.074881 2.445024 0.021939 22 1 0 0.256919 1.184724 1.701242 23 1 0 0.257151 -1.184490 1.701297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263580 0.000000 3 C 2.263572 1.388832 0.000000 4 H 1.098094 3.065849 3.065840 0.000000 5 H 3.210248 1.077272 2.212944 3.852281 0.000000 6 H 3.210253 2.212951 1.077271 3.852295 2.690480 7 H 1.098726 2.943746 2.943737 1.799550 3.938890 8 O 1.424943 2.264791 1.392975 2.072346 3.242438 9 O 1.424943 1.392984 2.264788 2.072351 2.082279 10 C 4.706609 3.201290 2.879705 5.721454 3.491783 11 C 4.706611 2.879694 3.201278 5.721455 2.898986 12 C 3.859856 2.317596 3.026977 4.876131 2.530419 13 C 3.429440 2.847991 3.205549 4.497514 3.507714 14 C 3.429465 3.205568 2.848049 4.497542 4.061679 15 C 3.859875 3.027022 2.317663 4.876155 3.707833 16 H 5.544844 3.956666 3.492740 6.498249 4.093657 17 H 5.544850 3.492732 3.956649 6.498254 3.172221 18 H 4.282570 2.720996 3.767689 5.192195 2.633083 19 H 4.424526 3.897178 4.284853 5.463683 4.448298 20 H 4.424563 4.284864 3.897246 5.463726 5.092356 21 H 4.282580 3.767739 2.721069 5.192212 4.482252 22 H 2.822750 3.326559 2.788480 3.798147 4.334739 23 H 2.822685 2.788379 3.326494 3.798080 3.523498 6 7 8 9 10 6 H 0.000000 7 H 3.938881 0.000000 8 O 2.082274 2.075184 0.000000 9 O 3.242453 2.075185 2.296087 0.000000 10 C 2.898951 4.896144 3.985662 4.372479 0.000000 11 C 3.491728 4.896154 4.372470 3.985667 1.408053 12 C 3.707757 3.919468 3.928417 3.027282 2.401172 13 C 4.061639 3.083280 3.612463 3.077564 2.920555 14 C 3.507743 3.083286 3.077631 3.612463 2.516997 15 C 2.530451 3.919459 3.027322 3.928442 1.386301 16 H 3.172183 5.832315 4.654420 5.232331 1.088313 17 H 4.093595 5.832332 5.232317 4.654435 2.165221 18 H 4.482175 4.363944 4.622461 3.184153 3.386376 19 H 5.092327 3.924372 4.666724 4.066228 3.486712 20 H 4.448342 3.924391 4.066320 4.666717 2.990215 21 H 2.633142 4.363914 3.184191 4.622484 2.140538 22 H 3.523576 2.340721 2.499577 3.418719 3.381408 23 H 4.334663 2.340700 3.418679 2.499456 3.843153 11 12 13 14 15 11 C 0.000000 12 C 1.386304 0.000000 13 C 2.516998 1.515003 0.000000 14 C 2.920548 2.559203 1.558425 0.000000 15 C 2.401172 2.729864 2.559203 1.515001 0.000000 16 H 2.165221 3.379437 4.007897 3.490741 2.151203 17 H 1.088313 2.151206 3.490741 4.007890 3.379438 18 H 2.140538 1.089071 2.214662 3.539171 3.812563 19 H 2.990225 2.125008 1.098918 2.183273 3.278725 20 H 3.486683 3.278711 2.183273 1.098919 2.125006 21 H 3.386377 3.812561 3.539170 2.214664 1.089071 22 H 3.843165 3.326728 2.211873 1.095510 2.144632 23 H 3.381401 2.144625 1.095508 2.211873 3.326711 16 17 18 19 20 16 H 0.000000 17 H 2.488371 0.000000 18 H 4.273378 2.468433 0.000000 19 H 4.525732 3.846983 2.574606 0.000000 20 H 3.846978 4.525696 4.218596 2.283753 0.000000 21 H 2.468433 4.273381 4.890190 4.218616 2.574626 22 H 4.284277 4.924486 4.215225 2.909977 1.748515 23 H 4.924471 4.284271 2.486388 1.748517 2.909992 21 22 23 21 H 0.000000 22 H 2.486385 0.000000 23 H 4.215201 2.369214 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400328 -0.000026 0.420167 2 6 0 -0.758168 0.694432 -0.974407 3 6 0 -0.758169 -0.694400 -0.974437 4 1 0 -3.484267 -0.000029 0.244421 5 1 0 -0.505783 1.345268 -1.794912 6 1 0 -0.505736 -1.345212 -1.794945 7 1 0 -2.194593 -0.000056 1.499459 8 8 0 -1.813722 -1.148051 -0.186789 9 8 0 -1.813729 1.148036 -0.186726 10 6 0 2.110578 -0.704020 -0.723639 11 6 0 2.110570 0.704033 -0.723637 12 6 0 1.194016 1.364931 0.079471 13 6 0 0.787423 0.779214 1.416202 14 6 0 0.787460 -0.779212 1.416215 15 6 0 1.194057 -1.364933 0.079488 16 1 0 2.650962 -1.244175 -1.498650 17 1 0 2.650954 1.244196 -1.498643 18 1 0 1.088994 2.445094 -0.011603 19 1 0 1.499493 1.141902 2.170547 20 1 0 1.499562 -1.141852 2.170553 21 1 0 1.089044 -2.445096 -0.011585 22 1 0 -0.186800 -1.184626 1.710491 23 1 0 -0.186862 1.184588 1.710442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093571 1.0139463 0.9497360 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 650.6374781087 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\exo_TS_TS_B3blah.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000014 -0.002112 0.000003 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) = -500.488665584 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090791 -0.000000419 -0.000600003 2 6 0.000283214 0.000243045 0.000052912 3 6 0.000280978 -0.000242232 0.000052839 4 1 -0.000070509 -0.000000316 -0.000028812 5 1 -0.000051286 -0.000006530 0.000046087 6 1 -0.000051112 0.000006312 0.000045707 7 1 -0.000195509 -0.000000062 -0.000111638 8 8 0.000164197 -0.000156790 0.000211640 9 8 0.000162912 0.000157830 0.000209901 10 6 0.000039839 0.000063236 0.000007342 11 6 0.000040893 -0.000064031 0.000005920 12 6 -0.000353142 0.000046240 -0.000025726 13 6 0.000000178 0.000014052 0.000015755 14 6 0.000000856 -0.000014485 0.000015757 15 6 -0.000351797 -0.000045775 -0.000026808 16 1 -0.000016086 0.000007292 0.000024850 17 1 -0.000015868 -0.000007285 0.000024716 18 1 0.000034480 0.000006033 0.000011462 19 1 -0.000023659 0.000003272 -0.000048343 20 1 -0.000023773 -0.000003203 -0.000048447 21 1 0.000034555 -0.000006061 0.000011241 22 1 0.000009910 -0.000089503 0.000076235 23 1 0.000009934 0.000089380 0.000077413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600003 RMS 0.000132613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322255 RMS 0.000061831 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 --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 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 --- 0.04103 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16219 Eigenvalues --- 0.16905 0.18875 0.22983 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28223 0.29810 0.30384 Eigenvalues --- 0.30982 0.32066 0.33283 0.33972 0.35162 Eigenvalues --- 0.35182 0.36041 0.36145 0.38800 0.38922 Eigenvalues --- 0.40698 0.40970 0.43199 Eigenvectors required to have negative eigenvalues: R11 R8 D14 D16 D23 1 0.56337 0.56331 -0.17304 0.17299 0.14702 D35 R5 D15 D19 D55 1 -0.14698 -0.13290 -0.11389 0.11386 0.10520 RFO step: Lambda0=2.369191657D-06 Lambda=-7.93712973D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185661 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R2 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R3 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R4 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R5 2.62451 -0.00015 0.00000 0.00068 0.00068 2.62519 R6 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R7 2.63236 -0.00001 0.00000 -0.00018 -0.00018 2.63218 R8 4.37962 0.00024 0.00000 -0.00233 -0.00233 4.37729 R9 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R10 2.63234 -0.00001 0.00000 -0.00016 -0.00016 2.63218 R11 4.37975 0.00023 0.00000 -0.00242 -0.00242 4.37733 R12 4.42332 0.00003 0.00000 0.01162 0.01162 4.43494 R13 4.42328 0.00003 0.00000 0.01170 0.01170 4.43498 R14 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R15 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R16 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R17 2.61974 -0.00006 0.00000 0.00042 0.00042 2.62016 R18 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R19 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R20 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R21 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R22 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R23 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R24 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R25 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R26 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R27 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 A1 1.91989 0.00011 0.00000 0.00079 0.00079 1.92069 A2 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A3 1.91579 -0.00001 0.00000 0.00037 0.00038 1.91617 A4 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91799 A5 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91799 A6 1.87363 0.00017 0.00000 0.00068 0.00068 1.87431 A7 2.21948 0.00003 0.00000 -0.00101 -0.00101 2.21847 A8 1.90249 -0.00002 0.00000 -0.00025 -0.00025 1.90224 A9 1.86431 -0.00002 0.00000 -0.00005 -0.00005 1.86426 A10 1.99488 -0.00001 0.00000 -0.00015 -0.00015 1.99473 A11 1.54501 -0.00007 0.00000 -0.00033 -0.00033 1.54468 A12 1.86184 0.00011 0.00000 0.00298 0.00298 1.86482 A13 2.21949 0.00003 0.00000 -0.00102 -0.00102 2.21847 A14 1.90250 -0.00002 0.00000 -0.00027 -0.00027 1.90224 A15 1.86430 -0.00002 0.00000 -0.00004 -0.00004 1.86425 A16 1.99488 -0.00001 0.00000 -0.00015 -0.00016 1.99473 A17 1.54498 -0.00007 0.00000 -0.00030 -0.00030 1.54468 A18 1.86183 0.00011 0.00000 0.00300 0.00300 1.86482 A19 1.82264 0.00011 0.00000 0.00105 0.00104 1.82369 A20 1.82259 0.00011 0.00000 0.00111 0.00110 1.82369 A21 1.06129 -0.00005 0.00000 -0.00403 -0.00402 1.05727 A22 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A23 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A24 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A25 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A26 2.09926 0.00001 0.00000 0.00009 0.00009 2.09934 A27 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A28 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A29 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A30 1.72698 0.00007 0.00000 0.00044 0.00044 1.72742 A31 1.63415 -0.00006 0.00000 0.00084 0.00085 1.63499 A32 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A33 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09901 A34 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A35 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A36 1.96775 0.00000 0.00000 -0.00017 -0.00016 1.96759 A37 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A38 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A39 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A40 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A41 1.84396 0.00003 0.00000 0.00037 0.00037 1.84432 A42 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A43 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A44 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A45 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A46 1.90987 0.00000 0.00000 0.00060 0.00060 1.91047 A47 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A48 1.72694 0.00007 0.00000 0.00047 0.00047 1.72741 A49 1.63415 -0.00006 0.00000 0.00083 0.00083 1.63498 A50 1.73929 -0.00002 0.00000 0.00047 0.00047 1.73976 A51 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09902 A52 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A53 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01639 A54 2.15476 0.00002 0.00000 0.00108 0.00107 2.15583 A55 2.15478 0.00002 0.00000 0.00104 0.00103 2.15581 D1 2.59174 0.00001 0.00000 0.00192 0.00192 2.59366 D2 -2.59172 -0.00001 0.00000 -0.00194 -0.00194 -2.59366 D3 0.47986 0.00003 0.00000 0.00166 0.00166 0.48152 D4 1.57959 0.00002 0.00000 -0.00221 -0.00220 1.57738 D5 -1.57955 -0.00002 0.00000 0.00218 0.00218 -1.57738 D6 -0.47983 -0.00003 0.00000 -0.00169 -0.00169 -0.48151 D7 2.24091 0.00002 0.00000 0.00037 0.00037 2.24128 D8 -1.92793 0.00007 0.00000 0.00088 0.00088 -1.92705 D9 0.15942 -0.00006 0.00000 -0.00069 -0.00069 0.15873 D10 -2.24090 -0.00002 0.00000 -0.00038 -0.00038 -2.24128 D11 1.92793 -0.00007 0.00000 -0.00088 -0.00088 1.92705 D12 -0.15941 0.00006 0.00000 0.00069 0.00069 -0.15872 D13 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D14 -2.51027 0.00001 0.00000 0.00237 0.00237 -2.50790 D15 1.76742 -0.00010 0.00000 -0.00097 -0.00097 1.76645 D16 2.51034 -0.00001 0.00000 -0.00244 -0.00244 2.50790 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.00549 -0.00011 0.00000 -0.00335 -0.00334 -2.00884 D19 -1.76733 0.00010 0.00000 0.00089 0.00089 -1.76645 D20 2.00552 0.00011 0.00000 0.00333 0.00333 2.00884 D21 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D22 0.09961 -0.00005 0.00000 -0.00048 -0.00048 0.09913 D23 2.69898 -0.00004 0.00000 -0.00286 -0.00286 2.69612 D24 -1.90750 -0.00008 0.00000 -0.00184 -0.00185 -1.90934 D25 0.98630 0.00000 0.00000 0.00007 0.00007 0.98637 D26 -1.13311 -0.00002 0.00000 0.00014 0.00014 -1.13297 D27 3.11339 0.00001 0.00000 0.00029 0.00029 3.11368 D28 -1.25776 0.00000 0.00000 0.00128 0.00128 -1.25648 D29 2.90602 -0.00002 0.00000 0.00134 0.00135 2.90737 D30 0.86933 0.00001 0.00000 0.00150 0.00150 0.87083 D31 3.01902 0.00002 0.00000 0.00120 0.00121 3.02022 D32 0.89961 0.00000 0.00000 0.00127 0.00127 0.90089 D33 -1.13708 0.00003 0.00000 0.00143 0.00143 -1.13565 D34 -0.09962 0.00005 0.00000 0.00048 0.00048 -0.09914 D35 -2.69905 0.00005 0.00000 0.00292 0.00292 -2.69613 D36 1.90747 0.00008 0.00000 0.00186 0.00186 1.90934 D37 -0.98634 0.00000 0.00000 -0.00003 -0.00003 -0.98638 D38 1.13306 0.00002 0.00000 -0.00010 -0.00010 1.13296 D39 -3.11343 -0.00001 0.00000 -0.00026 -0.00026 -3.11369 D40 1.25772 0.00000 0.00000 -0.00124 -0.00124 1.25648 D41 -2.90606 0.00002 0.00000 -0.00130 -0.00130 -2.90736 D42 -0.86937 -0.00001 0.00000 -0.00146 -0.00146 -0.87083 D43 -3.01906 -0.00002 0.00000 -0.00117 -0.00117 -3.02023 D44 -0.89966 0.00000 0.00000 -0.00123 -0.00123 -0.90089 D45 1.13704 -0.00003 0.00000 -0.00139 -0.00139 1.13565 D46 1.27601 0.00002 0.00000 -0.00505 -0.00505 1.27096 D47 -0.44629 -0.00004 0.00000 -0.00508 -0.00507 -0.45136 D48 -1.27612 -0.00002 0.00000 0.00517 0.00518 -1.27094 D49 0.44627 0.00004 0.00000 0.00510 0.00510 0.45137 D50 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 D51 -2.89924 -0.00001 0.00000 -0.00074 -0.00074 -2.89998 D52 2.89920 0.00001 0.00000 0.00077 0.00077 2.89997 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 1.13894 -0.00002 0.00000 -0.00016 -0.00016 1.13878 D55 -0.59878 0.00001 0.00000 -0.00135 -0.00135 -0.60014 D56 2.99620 0.00000 0.00000 0.00068 0.00068 2.99688 D57 -1.75899 -0.00003 0.00000 -0.00094 -0.00094 -1.75993 D58 2.78647 0.00000 0.00000 -0.00213 -0.00213 2.78434 D59 0.09827 -0.00001 0.00000 -0.00010 -0.00010 0.09817 D60 -1.13893 0.00002 0.00000 0.00015 0.00015 -1.13878 D61 0.59881 -0.00001 0.00000 0.00134 0.00134 0.60015 D62 -2.99620 0.00000 0.00000 -0.00067 -0.00067 -2.99687 D63 1.75898 0.00003 0.00000 0.00094 0.00094 1.75992 D64 -2.78646 0.00000 0.00000 0.00213 0.00213 -2.78433 D65 -0.09829 0.00001 0.00000 0.00012 0.00012 -0.09817 D66 1.22292 0.00005 0.00000 -0.00034 -0.00034 1.22258 D67 -2.95486 0.00003 0.00000 -0.00025 -0.00025 -2.95512 D68 -0.95843 0.00006 0.00000 0.00038 0.00038 -0.95805 D69 -0.56716 0.00000 0.00000 -0.00131 -0.00131 -0.56847 D70 1.53823 -0.00002 0.00000 -0.00122 -0.00122 1.53701 D71 -2.74852 0.00001 0.00000 -0.00059 -0.00059 -2.74910 D72 3.01202 -0.00001 0.00000 0.00054 0.00054 3.01256 D73 -1.16577 -0.00002 0.00000 0.00063 0.00063 -1.16514 D74 0.83067 0.00001 0.00000 0.00126 0.00126 0.83193 D75 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D76 2.08970 -0.00001 0.00000 -0.00015 -0.00015 2.08956 D77 -2.15942 0.00001 0.00000 -0.00001 -0.00001 -2.15942 D78 -2.08974 0.00001 0.00000 0.00022 0.00022 -2.08952 D79 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D80 2.03405 0.00002 0.00000 0.00018 0.00018 2.03423 D81 2.15937 -0.00001 0.00000 0.00010 0.00010 2.15946 D82 -2.03409 -0.00002 0.00000 -0.00008 -0.00008 -2.03418 D83 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D84 1.77942 -0.00005 0.00000 -0.00540 -0.00541 1.77402 D85 -0.41227 -0.00004 0.00000 -0.00506 -0.00506 -0.41733 D86 -2.48430 -0.00004 0.00000 -0.00516 -0.00516 -2.48946 D87 -1.22286 -0.00005 0.00000 0.00027 0.00027 -1.22260 D88 0.56718 0.00000 0.00000 0.00126 0.00127 0.56845 D89 -3.01197 0.00001 0.00000 -0.00061 -0.00061 -3.01258 D90 2.95493 -0.00003 0.00000 0.00017 0.00017 2.95510 D91 -1.53821 0.00002 0.00000 0.00117 0.00117 -1.53704 D92 1.16582 0.00002 0.00000 -0.00070 -0.00070 1.16512 D93 0.95850 -0.00006 0.00000 -0.00046 -0.00047 0.95803 D94 2.74854 -0.00001 0.00000 0.00053 0.00053 2.74907 D95 -0.83061 -0.00001 0.00000 -0.00134 -0.00134 -0.83195 D96 0.41230 0.00004 0.00000 0.00499 0.00499 0.41729 D97 -1.77939 0.00005 0.00000 0.00535 0.00535 -1.77404 D98 2.48433 0.00004 0.00000 0.00510 0.00510 2.48943 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009818 0.001800 NO RMS Displacement 0.001856 0.001200 NO Predicted change in Energy=-2.783888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.430285 0.000216 0.336043 2 6 0 0.740066 -0.694580 -0.998749 3 6 0 0.739955 0.694611 -0.998818 4 1 0 3.507331 0.000291 0.122528 5 1 0 0.460638 -1.344601 -1.811111 6 1 0 0.460423 1.344509 -1.811244 7 1 0 2.261559 0.000258 1.421660 8 8 0 1.822651 1.147990 -0.248910 9 8 0 1.822832 -1.147712 -0.248792 10 6 0 -2.118888 0.703697 -0.656867 11 6 0 -2.118769 -0.704092 -0.656804 12 6 0 -1.176381 -1.364722 0.116454 13 6 0 -0.728409 -0.779083 1.440090 14 6 0 -0.728529 0.779112 1.440018 15 6 0 -1.176614 1.364557 0.116335 16 1 0 -2.684602 1.244049 -1.413430 17 1 0 -2.684393 -1.244606 -1.413319 18 1 0 -1.074565 -2.444964 0.022653 19 1 0 -1.416736 -1.142026 2.215985 20 1 0 -1.416892 1.142022 2.215897 21 1 0 -1.074983 2.444808 0.022436 22 1 0 0.254714 1.183763 1.703954 23 1 0 0.254890 -1.183557 1.704089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263018 0.000000 3 C 2.263018 1.389191 0.000000 4 H 1.098006 3.065593 3.065594 0.000000 5 H 3.209098 1.077284 2.212741 3.850978 0.000000 6 H 3.209099 2.212743 1.077284 3.850980 2.689110 7 H 1.098651 2.942129 2.942128 1.799914 3.937356 8 O 1.424350 2.264798 1.392891 2.072034 3.241691 9 O 1.424349 1.392891 2.264799 2.072034 2.082109 10 C 4.709111 3.200887 2.879235 5.723336 3.490238 11 C 4.709107 2.879229 3.200882 5.723331 2.897588 12 C 3.862553 2.316363 3.026058 4.878571 2.528981 13 C 3.435633 2.848069 3.205642 4.503874 3.507699 14 C 3.435629 3.205639 2.848071 4.503871 4.061295 15 C 3.862565 3.026073 2.316383 4.878585 3.706100 16 H 5.547057 3.957094 3.493047 6.499703 4.092896 17 H 5.547051 3.493039 3.957087 6.499696 3.171665 18 H 4.284984 2.720293 3.767336 5.194518 2.632553 19 H 4.431531 3.896988 4.284800 5.471187 4.447816 20 H 4.431517 4.284801 3.896994 5.471171 5.091680 21 H 4.285006 3.767357 2.720322 5.194543 4.481032 22 H 2.829324 3.326912 2.789213 3.805395 4.334826 23 H 2.829348 2.789234 3.326937 3.805417 3.524897 6 7 8 9 10 6 H 0.000000 7 H 3.937356 0.000000 8 O 2.082108 2.073820 0.000000 9 O 3.241694 2.073819 2.295701 0.000000 10 C 2.897597 4.899328 3.987424 4.373945 0.000000 11 C 3.490234 4.899326 4.373943 3.987417 1.407790 12 C 3.706087 3.922520 3.929555 3.029154 2.400980 13 C 4.061297 3.089923 3.615831 3.081727 2.920496 14 C 3.507704 3.089916 3.081731 3.615823 2.517084 15 C 2.529002 3.922526 3.029173 3.929565 1.386527 16 H 3.171677 5.835175 4.656250 5.233915 1.088302 17 H 4.092888 5.835172 5.233909 4.656242 2.165156 18 H 4.481013 4.366469 4.623518 3.186135 3.386212 19 H 5.091675 3.932636 4.670493 4.070622 3.486114 20 H 4.447828 3.932612 4.070620 4.670480 2.989599 21 H 2.632587 4.366481 3.186165 4.623537 2.140714 22 H 3.524880 2.346870 2.504672 3.421694 3.382000 23 H 4.334850 2.346892 3.421723 2.504690 3.843262 11 12 13 14 15 11 C 0.000000 12 C 1.386527 0.000000 13 C 2.517079 1.515144 0.000000 14 C 2.920501 2.558987 1.558194 0.000000 15 C 2.400981 2.729279 2.558985 1.515144 0.000000 16 H 2.165157 3.379492 4.007784 3.490638 2.151449 17 H 1.088302 2.151450 3.490634 4.007788 3.379493 18 H 2.140715 1.089077 2.214523 3.538832 3.812039 19 H 2.989574 2.124945 1.098879 2.183237 3.278589 20 H 3.486141 3.278608 2.183238 1.098879 2.124950 21 H 3.386212 3.812039 3.538831 2.214523 1.089077 22 H 3.843254 3.326103 2.211090 1.095524 2.145208 23 H 3.382006 2.145214 1.095524 2.211089 3.326116 16 17 18 19 20 16 H 0.000000 17 H 2.488655 0.000000 18 H 4.273567 2.468689 0.000000 19 H 4.524764 3.845689 2.573991 0.000000 20 H 3.845714 4.524794 4.218291 2.284049 0.000000 21 H 2.468686 4.273566 4.889772 4.218273 2.573989 22 H 4.285009 4.924705 4.214429 2.909504 1.748741 23 H 4.924715 4.285014 2.487132 1.748742 2.909488 21 22 23 21 H 0.000000 22 H 2.487133 0.000000 23 H 4.214445 2.367320 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403125 -0.000005 0.418878 2 6 0 -0.758492 0.694601 -0.971789 3 6 0 -0.758491 -0.694589 -0.971800 4 1 0 -3.486716 -0.000004 0.241546 5 1 0 -0.506370 1.344567 -1.793080 6 1 0 -0.506369 -1.344543 -1.793101 7 1 0 -2.198145 -0.000015 1.498237 8 8 0 -1.815506 -1.147851 -0.186040 9 8 0 -1.815505 1.147850 -0.186019 10 6 0 2.110197 -0.703888 -0.725761 11 6 0 2.110190 0.703902 -0.725757 12 6 0 1.194272 1.364639 0.078592 13 6 0 0.790825 0.779090 1.416511 14 6 0 0.790821 -0.779105 1.416504 15 6 0 1.194289 -1.364640 0.078586 16 1 0 2.650221 -1.244315 -1.500818 17 1 0 2.650209 1.244339 -1.500810 18 1 0 1.089456 2.444885 -0.011795 19 1 0 1.504773 1.142011 2.168907 20 1 0 1.504748 -1.142037 2.168916 21 1 0 1.089487 -2.444887 -0.011809 22 1 0 -0.183065 -1.183667 1.713232 23 1 0 -0.183053 1.183653 1.713267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100637 1.0129589 0.9488555 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 650.5605106790 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\exo_TS_TS_B3blah.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000344 0.000003 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668685 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000095611 0.000000185 -0.000003147 2 6 0.000053407 0.000130722 -0.000034147 3 6 0.000054578 -0.000130628 -0.000034454 4 1 -0.000003140 -0.000000024 -0.000014758 5 1 -0.000022951 -0.000017828 0.000031537 6 1 -0.000023407 0.000017683 0.000031843 7 1 -0.000016540 0.000000021 0.000010583 8 8 -0.000012154 0.000069983 -0.000020094 9 8 -0.000012140 -0.000069965 -0.000020646 10 6 0.000033164 0.000052633 0.000005307 11 6 0.000032721 -0.000052677 0.000004189 12 6 -0.000103449 0.000010238 0.000023454 13 6 0.000006269 -0.000002366 -0.000035348 14 6 0.000006618 0.000002206 -0.000036196 15 6 -0.000104144 -0.000010166 0.000022825 16 1 -0.000004989 0.000004440 0.000008164 17 1 -0.000004865 -0.000004411 0.000008108 18 1 0.000028082 0.000005775 -0.000013999 19 1 -0.000011923 -0.000000288 -0.000006283 20 1 -0.000012249 0.000000312 -0.000006492 21 1 0.000028486 -0.000005861 -0.000014138 22 1 -0.000003381 -0.000010347 0.000047065 23 1 -0.000003602 0.000010363 0.000046628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130722 RMS 0.000039427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049707 RMS 0.000012892 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 --- -0.04019 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29802 0.30384 Eigenvalues --- 0.30981 0.32064 0.33287 0.33982 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38800 0.38921 Eigenvalues --- 0.40698 0.40977 0.43193 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56674 -0.56659 0.16940 -0.16913 -0.14602 D35 R5 D15 D19 D61 1 0.14580 0.13201 0.11801 -0.11770 0.10462 RFO step: Lambda0=2.262108283D-07 Lambda=-9.87801471D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116117 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R2 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R3 2.69163 0.00003 0.00000 0.00034 0.00034 2.69197 R4 2.69163 0.00003 0.00000 0.00033 0.00033 2.69196 R5 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R6 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R7 2.63218 0.00002 0.00000 0.00006 0.00006 2.63224 R8 4.37729 0.00004 0.00000 -0.00174 -0.00174 4.37555 R9 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03575 R10 2.63218 0.00002 0.00000 0.00004 0.00004 2.63223 R11 4.37733 0.00004 0.00000 -0.00161 -0.00161 4.37572 R12 4.43494 0.00001 0.00000 0.00859 0.00859 4.44353 R13 4.43498 0.00002 0.00000 0.00858 0.00858 4.44356 R14 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R15 2.62016 -0.00004 0.00000 0.00017 0.00017 2.62033 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62016 -0.00004 0.00000 0.00018 0.00018 2.62034 R18 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R19 2.86321 -0.00001 0.00000 -0.00006 -0.00006 2.86315 R20 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R21 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R22 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R23 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R24 2.86321 -0.00001 0.00000 -0.00006 -0.00006 2.86315 R25 2.07658 0.00000 0.00000 0.00002 0.00002 2.07661 R26 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R27 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 A1 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A2 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A3 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A4 1.91799 -0.00001 0.00000 -0.00009 -0.00009 1.91790 A5 1.91799 -0.00001 0.00000 -0.00009 -0.00009 1.91790 A6 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A7 2.21847 0.00001 0.00000 -0.00003 -0.00003 2.21844 A8 1.90224 0.00002 0.00000 0.00008 0.00008 1.90232 A9 1.86426 0.00000 0.00000 0.00008 0.00008 1.86433 A10 1.99473 -0.00002 0.00000 -0.00021 -0.00021 1.99452 A11 1.54468 -0.00002 0.00000 -0.00048 -0.00048 1.54419 A12 1.86482 0.00000 0.00000 0.00074 0.00074 1.86556 A13 2.21847 0.00001 0.00000 -0.00001 -0.00001 2.21846 A14 1.90224 0.00002 0.00000 0.00010 0.00010 1.90234 A15 1.86425 0.00000 0.00000 0.00004 0.00004 1.86429 A16 1.99473 -0.00002 0.00000 -0.00020 -0.00020 1.99453 A17 1.54468 -0.00002 0.00000 -0.00054 -0.00054 1.54414 A18 1.86482 0.00000 0.00000 0.00073 0.00073 1.86555 A19 1.82369 0.00001 0.00000 -0.00015 -0.00016 1.82353 A20 1.82369 0.00001 0.00000 -0.00014 -0.00014 1.82355 A21 1.05727 -0.00001 0.00000 -0.00242 -0.00241 1.05485 A22 1.86545 -0.00001 0.00000 0.00000 0.00000 1.86546 A23 1.86545 -0.00001 0.00000 0.00001 0.00001 1.86546 A24 2.06752 0.00000 0.00000 -0.00011 -0.00011 2.06741 A25 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A26 2.09934 0.00000 0.00000 0.00004 0.00004 2.09938 A27 2.06752 0.00000 0.00000 -0.00012 -0.00012 2.06740 A28 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A29 2.09935 0.00000 0.00000 0.00005 0.00005 2.09939 A30 1.72742 0.00000 0.00000 -0.00004 -0.00004 1.72738 A31 1.63499 0.00000 0.00000 0.00093 0.00093 1.63592 A32 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73925 A33 2.09901 0.00000 0.00000 -0.00034 -0.00034 2.09867 A34 2.08072 0.00000 0.00000 0.00014 0.00014 2.08086 A35 2.01639 0.00000 0.00000 0.00003 0.00003 2.01641 A36 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A37 1.87965 -0.00001 0.00000 -0.00025 -0.00025 1.87940 A38 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A39 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A40 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A41 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84425 A42 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A43 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A44 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A45 1.87966 -0.00001 0.00000 -0.00025 -0.00025 1.87941 A46 1.91047 0.00001 0.00000 0.00063 0.00063 1.91111 A47 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84425 A48 1.72741 0.00000 0.00000 -0.00006 -0.00006 1.72735 A49 1.63498 0.00000 0.00000 0.00090 0.00090 1.63588 A50 1.73976 -0.00001 0.00000 -0.00050 -0.00050 1.73926 A51 2.09902 0.00000 0.00000 -0.00033 -0.00033 2.09869 A52 2.08071 0.00000 0.00000 0.00015 0.00015 2.08086 A53 2.01639 0.00000 0.00000 0.00003 0.00003 2.01642 A54 2.15583 0.00001 0.00000 0.00003 0.00003 2.15585 A55 2.15581 0.00001 0.00000 0.00003 0.00002 2.15583 D1 2.59366 0.00000 0.00000 0.00128 0.00128 2.59494 D2 -2.59366 0.00000 0.00000 -0.00129 -0.00129 -2.59495 D3 0.48152 -0.00001 0.00000 0.00123 0.00122 0.48274 D4 1.57738 -0.00001 0.00000 -0.00134 -0.00134 1.57604 D5 -1.57738 0.00001 0.00000 0.00133 0.00133 -1.57604 D6 -0.48151 0.00001 0.00000 -0.00123 -0.00123 -0.48275 D7 2.24128 0.00000 0.00000 -0.00109 -0.00109 2.24020 D8 -1.92705 0.00002 0.00000 -0.00089 -0.00089 -1.92794 D9 0.15873 0.00000 0.00000 -0.00105 -0.00105 0.15768 D10 -2.24128 0.00000 0.00000 0.00107 0.00107 -2.24021 D11 1.92705 -0.00002 0.00000 0.00087 0.00087 1.92792 D12 -0.15872 0.00000 0.00000 0.00103 0.00103 -0.15769 D13 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D14 -2.50790 -0.00001 0.00000 0.00032 0.00032 -2.50758 D15 1.76645 -0.00002 0.00000 -0.00061 -0.00061 1.76584 D16 2.50790 0.00001 0.00000 -0.00026 -0.00026 2.50764 D17 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D18 -2.00884 -0.00001 0.00000 -0.00095 -0.00095 -2.00979 D19 -1.76645 0.00002 0.00000 0.00068 0.00068 -1.76577 D20 2.00884 0.00001 0.00000 0.00092 0.00092 2.00976 D21 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 0.09913 0.00000 0.00000 -0.00062 -0.00062 0.09851 D23 2.69612 0.00002 0.00000 -0.00086 -0.00086 2.69526 D24 -1.90934 -0.00001 0.00000 -0.00114 -0.00114 -1.91048 D25 0.98637 0.00000 0.00000 0.00014 0.00014 0.98651 D26 -1.13297 0.00000 0.00000 0.00029 0.00029 -1.13268 D27 3.11368 0.00000 0.00000 0.00013 0.00013 3.11382 D28 -1.25648 0.00000 0.00000 0.00034 0.00034 -1.25614 D29 2.90737 -0.00001 0.00000 0.00049 0.00049 2.90785 D30 0.87083 -0.00001 0.00000 0.00033 0.00033 0.87116 D31 3.02022 0.00002 0.00000 0.00064 0.00064 3.02086 D32 0.90089 0.00002 0.00000 0.00079 0.00079 0.90167 D33 -1.13565 0.00002 0.00000 0.00063 0.00063 -1.13502 D34 -0.09914 0.00000 0.00000 0.00066 0.00066 -0.09847 D35 -2.69613 -0.00002 0.00000 0.00081 0.00081 -2.69532 D36 1.90934 0.00001 0.00000 0.00114 0.00114 1.91048 D37 -0.98638 0.00000 0.00000 -0.00012 -0.00012 -0.98650 D38 1.13296 0.00000 0.00000 -0.00027 -0.00027 1.13269 D39 -3.11369 0.00000 0.00000 -0.00011 -0.00011 -3.11380 D40 1.25648 0.00000 0.00000 -0.00032 -0.00032 1.25616 D41 -2.90736 0.00001 0.00000 -0.00047 -0.00047 -2.90783 D42 -0.87083 0.00001 0.00000 -0.00031 -0.00031 -0.87114 D43 -3.02023 -0.00002 0.00000 -0.00061 -0.00061 -3.02084 D44 -0.90089 -0.00002 0.00000 -0.00076 -0.00076 -0.90165 D45 1.13565 -0.00002 0.00000 -0.00061 -0.00061 1.13504 D46 1.27096 -0.00001 0.00000 -0.00412 -0.00412 1.26684 D47 -0.45136 -0.00001 0.00000 -0.00362 -0.00362 -0.45498 D48 -1.27094 0.00001 0.00000 0.00417 0.00417 -1.26677 D49 0.45137 0.00001 0.00000 0.00364 0.00364 0.45502 D50 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D51 -2.89998 0.00000 0.00000 -0.00007 -0.00007 -2.90005 D52 2.89997 0.00000 0.00000 0.00006 0.00006 2.90003 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.13878 0.00000 0.00000 0.00001 0.00001 1.13878 D55 -0.60014 0.00000 0.00000 -0.00093 -0.00093 -0.60107 D56 2.99688 -0.00001 0.00000 -0.00058 -0.00058 2.99630 D57 -1.75993 0.00000 0.00000 -0.00007 -0.00007 -1.76000 D58 2.78434 0.00000 0.00000 -0.00101 -0.00101 2.78333 D59 0.09817 -0.00001 0.00000 -0.00066 -0.00066 0.09751 D60 -1.13878 0.00000 0.00000 -0.00002 -0.00002 -1.13880 D61 0.60015 0.00000 0.00000 0.00097 0.00097 0.60112 D62 -2.99687 0.00001 0.00000 0.00055 0.00055 -2.99633 D63 1.75992 0.00000 0.00000 0.00005 0.00004 1.75997 D64 -2.78433 0.00000 0.00000 0.00103 0.00103 -2.78330 D65 -0.09817 0.00001 0.00000 0.00061 0.00061 -0.09756 D66 1.22258 0.00000 0.00000 -0.00049 -0.00049 1.22210 D67 -2.95512 0.00000 0.00000 -0.00084 -0.00084 -2.95595 D68 -0.95805 0.00000 0.00000 -0.00074 -0.00073 -0.95878 D69 -0.56847 0.00000 0.00000 -0.00094 -0.00094 -0.56942 D70 1.53701 0.00000 0.00000 -0.00129 -0.00129 1.53572 D71 -2.74910 0.00000 0.00000 -0.00119 -0.00119 -2.75029 D72 3.01256 -0.00001 0.00000 -0.00057 -0.00057 3.01199 D73 -1.16514 -0.00001 0.00000 -0.00091 -0.00091 -1.16606 D74 0.83193 -0.00001 0.00000 -0.00081 -0.00081 0.83112 D75 0.00002 0.00000 0.00000 0.00004 0.00004 0.00005 D76 2.08956 -0.00001 0.00000 -0.00040 -0.00040 2.08916 D77 -2.15942 -0.00001 0.00000 -0.00064 -0.00064 -2.16007 D78 -2.08952 0.00001 0.00000 0.00047 0.00047 -2.08905 D79 0.00003 0.00000 0.00000 0.00004 0.00004 0.00006 D80 2.03423 0.00000 0.00000 -0.00021 -0.00021 2.03402 D81 2.15946 0.00001 0.00000 0.00071 0.00071 2.16018 D82 -2.03418 0.00000 0.00000 0.00028 0.00028 -2.03390 D83 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D84 1.77402 -0.00001 0.00000 -0.00335 -0.00335 1.77067 D85 -0.41733 -0.00001 0.00000 -0.00364 -0.00364 -0.42096 D86 -2.48946 -0.00001 0.00000 -0.00338 -0.00338 -2.49284 D87 -1.22260 0.00000 0.00000 0.00047 0.00047 -1.22213 D88 0.56845 0.00000 0.00000 0.00088 0.00088 0.56933 D89 -3.01258 0.00001 0.00000 0.00057 0.00057 -3.01201 D90 2.95510 0.00000 0.00000 0.00082 0.00082 2.95592 D91 -1.53704 0.00000 0.00000 0.00123 0.00123 -1.53581 D92 1.16512 0.00001 0.00000 0.00092 0.00092 1.16604 D93 0.95803 0.00000 0.00000 0.00072 0.00072 0.95875 D94 2.74907 0.00000 0.00000 0.00113 0.00113 2.75020 D95 -0.83195 0.00001 0.00000 0.00082 0.00082 -0.83114 D96 0.41729 0.00001 0.00000 0.00358 0.00358 0.42088 D97 -1.77404 0.00001 0.00000 0.00330 0.00330 -1.77075 D98 2.48943 0.00001 0.00000 0.00333 0.00333 2.49276 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006482 0.001800 NO RMS Displacement 0.001161 0.001200 YES Predicted change in Energy=-3.807928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431844 0.000203 0.334691 2 6 0 0.739817 -0.694596 -0.998100 3 6 0 0.739729 0.694621 -0.998176 4 1 0 3.508471 0.000277 0.119098 5 1 0 0.459959 -1.344583 -1.810326 6 1 0 0.459730 1.344504 -1.810434 7 1 0 2.264976 0.000245 1.420605 8 8 0 1.823034 1.148125 -0.249180 9 8 0 1.823209 -1.147863 -0.249071 10 6 0 -2.118454 0.703677 -0.657108 11 6 0 -2.118324 -0.704079 -0.657051 12 6 0 -1.175932 -1.364602 0.116469 13 6 0 -0.729502 -0.779057 1.440634 14 6 0 -0.729621 0.779101 1.440561 15 6 0 -1.176207 1.364449 0.116366 16 1 0 -2.684062 1.244106 -1.413692 17 1 0 -2.683829 -1.244676 -1.413591 18 1 0 -1.073525 -2.444765 0.022496 19 1 0 -1.419106 -1.141888 2.215465 20 1 0 -1.419232 1.141900 2.215401 21 1 0 -1.073986 2.444620 0.022282 22 1 0 0.253214 1.183611 1.706296 23 1 0 0.253378 -1.183390 1.706465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263191 0.000000 3 C 2.263185 1.389217 0.000000 4 H 1.098001 3.065358 3.065346 0.000000 5 H 3.209031 1.077272 2.212738 3.850292 0.000000 6 H 3.209041 2.212751 1.077270 3.850307 2.689087 7 H 1.098659 2.942625 2.942624 1.800055 3.937710 8 O 1.424528 2.264919 1.392914 2.072169 3.241719 9 O 1.424525 1.392922 2.264914 2.072169 2.081986 10 C 4.709963 3.200181 2.878476 5.723596 3.489054 11 C 4.709947 2.878433 3.200187 5.723578 2.896176 12 C 3.863465 2.315441 3.025325 4.879194 2.527663 13 C 3.438672 2.848413 3.205957 4.507132 3.507618 14 C 3.438675 3.205947 2.848432 4.507133 4.061207 15 C 3.863530 3.025368 2.315532 4.879260 3.705137 16 H 5.547669 3.956543 3.492411 6.499540 4.091882 17 H 5.547642 3.492360 3.956538 6.499510 3.170297 18 H 4.285201 2.718992 3.766352 5.194444 2.630820 19 H 4.435256 3.897181 4.284953 5.475428 4.447355 20 H 4.435237 4.284950 3.897211 5.475404 5.091212 21 H 4.285280 3.766397 2.719080 5.194526 4.479900 22 H 2.833405 3.328394 2.791054 3.810010 4.336028 23 H 2.833438 2.791095 3.328445 3.810043 3.526539 6 7 8 9 10 6 H 0.000000 7 H 3.937710 0.000000 8 O 2.081989 2.073915 0.000000 9 O 3.241732 2.073916 2.295988 0.000000 10 C 2.896179 4.901650 3.987388 4.373945 0.000000 11 C 3.489033 4.901637 4.373936 3.987364 1.407756 12 C 3.705078 3.924719 3.929541 3.029099 2.400947 13 C 4.061186 3.094287 3.617312 3.083416 2.920309 14 C 3.507592 3.094289 3.083415 3.617317 2.516895 15 C 2.527696 3.924772 3.029169 3.929600 1.386619 16 H 3.170317 5.837243 4.656094 5.233865 1.088299 17 H 4.091858 5.837222 5.233848 4.656057 2.165178 18 H 4.479851 4.367880 4.623064 3.185400 3.386211 19 H 5.091172 3.938112 4.672270 4.072662 3.485237 20 H 4.447347 3.938079 4.072651 4.672265 2.988689 21 H 2.630854 4.367945 3.185485 4.623128 2.140881 22 H 3.526461 2.351417 2.507884 3.424050 3.382429 23 H 4.336059 2.351432 3.424081 2.507938 3.843577 11 12 13 14 15 11 C 0.000000 12 C 1.386624 0.000000 13 C 2.516889 1.515115 0.000000 14 C 2.920325 2.558882 1.558158 0.000000 15 C 2.400952 2.729051 2.558876 1.515111 0.000000 16 H 2.165177 3.379527 4.007576 3.490391 2.151555 17 H 1.088299 2.151562 3.490386 4.007591 3.379531 18 H 2.140882 1.089069 2.214509 3.538714 3.811754 19 H 2.988634 2.124740 1.098892 2.183132 3.278253 20 H 3.485305 3.278301 2.183132 1.098892 2.124744 21 H 3.386214 3.811750 3.538712 2.214510 1.089069 22 H 3.843563 3.326168 2.210966 1.095540 2.145653 23 H 3.382442 2.145659 1.095539 2.210964 3.326201 16 17 18 19 20 16 H 0.000000 17 H 2.488782 0.000000 18 H 4.273668 2.468935 0.000000 19 H 4.523700 3.844494 2.574107 0.000000 20 H 3.844549 4.523774 4.218117 2.283788 0.000000 21 H 2.468927 4.273668 4.889386 4.218080 2.574110 22 H 4.285508 4.925089 4.214325 2.909270 1.748715 23 H 4.925106 4.285521 2.487467 1.748716 2.909229 21 22 23 21 H 0.000000 22 H 2.487471 0.000000 23 H 4.214359 2.367000 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404460 -0.000025 0.418534 2 6 0 -0.758506 0.694642 -0.970820 3 6 0 -0.758518 -0.694576 -0.970882 4 1 0 -3.487773 -0.000025 0.239537 5 1 0 -0.506277 1.344600 -1.792069 6 1 0 -0.506240 -1.344486 -1.792151 7 1 0 -2.200902 -0.000067 1.498171 8 8 0 -1.815859 -1.147996 -0.185612 9 8 0 -1.815869 1.147993 -0.185526 10 6 0 2.109579 -0.703829 -0.726833 11 6 0 2.109549 0.703927 -0.726789 12 6 0 1.193948 1.364523 0.078203 13 6 0 0.792591 0.779023 1.416738 14 6 0 0.792598 -0.779135 1.416681 15 6 0 1.194028 -1.364528 0.078125 16 1 0 2.649194 -1.244306 -1.502136 17 1 0 2.649139 1.244476 -1.502058 18 1 0 1.088493 2.444693 -0.012260 19 1 0 1.508073 1.141813 2.167760 20 1 0 1.508037 -1.141975 2.167719 21 1 0 1.088603 -2.444693 -0.012429 22 1 0 -0.180699 -1.183572 1.715563 23 1 0 -0.180691 1.183428 1.715708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100529 1.0126946 0.9486288 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 650.5227556017 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\exo_TS_TS_B3blah.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000191 -0.000003 Ang= -0.02 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) = -500.488668969 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 -0.000045567 -0.000000288 -0.000040011 2 6 -0.000001291 -0.000030836 0.000014433 3 6 -0.000004503 0.000031049 0.000015705 4 1 -0.000001110 -0.000000067 -0.000003381 5 1 0.000002411 -0.000001916 -0.000001459 6 1 0.000003148 0.000002010 -0.000002084 7 1 -0.000010256 0.000000045 -0.000004138 8 8 0.000014672 -0.000052693 0.000017038 9 8 0.000014245 0.000052578 0.000017630 10 6 -0.000002809 -0.000011824 -0.000004110 11 6 -0.000001028 0.000011659 -0.000003446 12 6 0.000011576 0.000009332 -0.000001993 13 6 -0.000006919 -0.000005979 0.000011777 14 6 -0.000007024 0.000005931 0.000012426 15 6 0.000013862 -0.000008939 -0.000002480 16 1 0.000000083 -0.000000911 -0.000000955 17 1 0.000000119 0.000000846 -0.000001011 18 1 -0.000002357 -0.000000318 -0.000004043 19 1 0.000003495 0.000001319 0.000001246 20 1 0.000003528 -0.000001375 0.000001135 21 1 -0.000002934 0.000000425 -0.000003708 22 1 0.000009135 0.000005253 -0.000009230 23 1 0.000009524 -0.000005300 -0.000009339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052693 RMS 0.000014523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044509 RMS 0.000006158 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 --- -0.03933 0.00052 0.00117 0.00208 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03726 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06154 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11184 Eigenvalues --- 0.11771 0.12150 0.12714 0.15478 0.16202 Eigenvalues --- 0.16906 0.18893 0.23008 0.23904 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29804 0.30384 Eigenvalues --- 0.30980 0.32066 0.33288 0.33982 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38800 0.38921 Eigenvalues --- 0.40698 0.40976 0.43194 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56517 0.56494 -0.17176 0.17147 0.14854 D35 R5 D15 D19 D61 1 -0.14829 -0.13153 -0.11574 0.11541 -0.10592 RFO step: Lambda0=1.164396977D-08 Lambda=-6.40793868D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022985 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R2 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R3 2.69197 -0.00004 0.00000 -0.00020 -0.00020 2.69177 R4 2.69196 -0.00004 0.00000 -0.00018 -0.00018 2.69178 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R7 2.63224 -0.00002 0.00000 -0.00007 -0.00007 2.63217 R8 4.37555 -0.00001 0.00000 0.00052 0.00052 4.37607 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R10 2.63223 -0.00002 0.00000 -0.00001 -0.00001 2.63221 R11 4.37572 -0.00001 0.00000 0.00000 0.00000 4.37572 R12 4.44353 0.00000 0.00000 -0.00197 -0.00197 4.44157 R13 4.44356 0.00000 0.00000 -0.00201 -0.00201 4.44155 R14 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R15 2.62033 0.00001 0.00000 -0.00002 -0.00002 2.62031 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62034 0.00001 0.00000 -0.00005 -0.00005 2.62029 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86315 0.00000 0.00000 0.00000 0.00000 2.86316 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R22 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R23 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R24 2.86315 0.00000 0.00000 0.00003 0.00003 2.86317 R25 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R26 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 A1 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A2 1.91615 0.00000 0.00000 0.00001 0.00001 1.91616 A3 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A4 1.91790 0.00000 0.00000 0.00000 0.00000 1.91789 A5 1.91790 0.00000 0.00000 -0.00002 -0.00002 1.91788 A6 1.87431 0.00001 0.00000 0.00001 0.00001 1.87433 A7 2.21844 0.00000 0.00000 0.00012 0.00012 2.21856 A8 1.90232 -0.00001 0.00000 -0.00002 -0.00002 1.90230 A9 1.86433 0.00000 0.00000 -0.00008 -0.00008 1.86426 A10 1.99452 0.00000 0.00000 0.00003 0.00003 1.99455 A11 1.54419 0.00000 0.00000 -0.00009 -0.00009 1.54410 A12 1.86556 0.00001 0.00000 -0.00003 -0.00003 1.86553 A13 2.21846 0.00000 0.00000 0.00004 0.00004 2.21850 A14 1.90234 -0.00001 0.00000 -0.00008 -0.00008 1.90226 A15 1.86429 0.00000 0.00000 0.00004 0.00004 1.86433 A16 1.99453 0.00000 0.00000 -0.00003 -0.00003 1.99451 A17 1.54414 0.00000 0.00000 0.00007 0.00007 1.54422 A18 1.86555 0.00001 0.00000 0.00000 0.00000 1.86555 A19 1.82353 0.00000 0.00000 0.00031 0.00031 1.82384 A20 1.82355 0.00000 0.00000 0.00027 0.00027 1.82382 A21 1.05485 0.00001 0.00000 0.00056 0.00056 1.05541 A22 1.86546 0.00001 0.00000 0.00000 0.00000 1.86546 A23 1.86546 0.00001 0.00000 -0.00001 -0.00001 1.86545 A24 2.06741 0.00000 0.00000 -0.00001 -0.00001 2.06740 A25 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A26 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A27 2.06740 0.00000 0.00000 0.00003 0.00003 2.06742 A28 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A29 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A30 1.72738 0.00000 0.00000 -0.00007 -0.00007 1.72731 A31 1.63592 0.00000 0.00000 -0.00019 -0.00019 1.63573 A32 1.73925 0.00000 0.00000 0.00000 0.00000 1.73926 A33 2.09867 0.00000 0.00000 0.00012 0.00012 2.09879 A34 2.08086 0.00000 0.00000 -0.00003 -0.00003 2.08082 A35 2.01641 0.00000 0.00000 0.00002 0.00002 2.01644 A36 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A37 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A38 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A39 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A40 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A41 1.84425 0.00000 0.00000 0.00001 0.00001 1.84427 A42 1.96753 0.00000 0.00000 0.00000 0.00000 1.96752 A43 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A44 1.94889 0.00000 0.00000 0.00002 0.00002 1.94892 A45 1.87941 0.00000 0.00000 0.00005 0.00005 1.87946 A46 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A47 1.84425 0.00000 0.00000 0.00003 0.00003 1.84427 A48 1.72735 0.00000 0.00000 0.00003 0.00003 1.72738 A49 1.63588 0.00000 0.00000 -0.00007 -0.00007 1.63581 A50 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A51 2.09869 0.00000 0.00000 0.00007 0.00007 2.09875 A52 2.08086 0.00000 0.00000 -0.00005 -0.00005 2.08081 A53 2.01642 0.00000 0.00000 0.00000 0.00000 2.01642 A54 2.15585 -0.00001 0.00000 -0.00012 -0.00012 2.15573 A55 2.15583 -0.00001 0.00000 -0.00008 -0.00008 2.15576 D1 2.59494 0.00000 0.00000 -0.00032 -0.00033 2.59461 D2 -2.59495 0.00000 0.00000 0.00035 0.00035 -2.59460 D3 0.48274 0.00000 0.00000 -0.00034 -0.00034 0.48241 D4 1.57604 0.00001 0.00000 0.00034 0.00034 1.57638 D5 -1.57604 -0.00001 0.00000 -0.00034 -0.00034 -1.57638 D6 -0.48275 0.00000 0.00000 0.00033 0.00033 -0.48241 D7 2.24020 0.00000 0.00000 0.00052 0.00052 2.24072 D8 -1.92794 0.00000 0.00000 0.00053 0.00053 -1.92741 D9 0.15768 0.00000 0.00000 0.00051 0.00051 0.15819 D10 -2.24021 0.00000 0.00000 -0.00049 -0.00049 -2.24069 D11 1.92792 0.00000 0.00000 -0.00047 -0.00047 1.92745 D12 -0.15769 0.00000 0.00000 -0.00046 -0.00046 -0.15816 D13 0.00008 0.00000 0.00000 -0.00027 -0.00027 -0.00019 D14 -2.50758 0.00000 0.00000 -0.00014 -0.00014 -2.50772 D15 1.76584 0.00000 0.00000 -0.00012 -0.00012 1.76572 D16 2.50764 0.00000 0.00000 -0.00006 -0.00006 2.50758 D17 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D18 -2.00979 -0.00001 0.00000 0.00009 0.00009 -2.00970 D19 -1.76577 0.00000 0.00000 -0.00014 -0.00014 -1.76591 D20 2.00976 0.00001 0.00000 -0.00001 -0.00001 2.00975 D21 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D22 0.09851 0.00000 0.00000 0.00024 0.00024 0.09875 D23 2.69526 -0.00001 0.00000 0.00047 0.00047 2.69573 D24 -1.91048 0.00000 0.00000 0.00036 0.00036 -1.91012 D25 0.98651 0.00000 0.00000 -0.00001 -0.00001 0.98650 D26 -1.13268 0.00000 0.00000 -0.00008 -0.00008 -1.13276 D27 3.11382 0.00000 0.00000 -0.00006 -0.00006 3.11375 D28 -1.25614 0.00000 0.00000 -0.00009 -0.00009 -1.25624 D29 2.90785 0.00000 0.00000 -0.00016 -0.00016 2.90769 D30 0.87116 0.00000 0.00000 -0.00014 -0.00014 0.87101 D31 3.02086 -0.00001 0.00000 -0.00009 -0.00009 3.02077 D32 0.90167 -0.00001 0.00000 -0.00016 -0.00016 0.90151 D33 -1.13502 -0.00001 0.00000 -0.00014 -0.00014 -1.13516 D34 -0.09847 0.00000 0.00000 -0.00036 -0.00036 -0.09883 D35 -2.69532 0.00001 0.00000 -0.00027 -0.00027 -2.69559 D36 1.91048 0.00000 0.00000 -0.00035 -0.00035 1.91013 D37 -0.98650 0.00000 0.00000 -0.00002 -0.00002 -0.98652 D38 1.13269 0.00000 0.00000 0.00004 0.00004 1.13273 D39 -3.11380 0.00000 0.00000 0.00002 0.00002 -3.11378 D40 1.25616 0.00000 0.00000 0.00006 0.00006 1.25622 D41 -2.90783 0.00000 0.00000 0.00011 0.00011 -2.90772 D42 -0.87114 0.00000 0.00000 0.00010 0.00010 -0.87104 D43 -3.02084 0.00001 0.00000 0.00005 0.00005 -3.02079 D44 -0.90165 0.00001 0.00000 0.00011 0.00011 -0.90154 D45 1.13504 0.00001 0.00000 0.00010 0.00010 1.13514 D46 1.26684 0.00000 0.00000 0.00076 0.00076 1.26760 D47 -0.45498 0.00000 0.00000 0.00051 0.00051 -0.45447 D48 -1.26677 0.00000 0.00000 -0.00092 -0.00092 -1.26768 D49 0.45502 0.00000 0.00000 -0.00061 -0.00061 0.45441 D50 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D51 -2.90005 0.00000 0.00000 0.00002 0.00002 -2.90003 D52 2.90003 0.00000 0.00000 0.00005 0.00005 2.90008 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.13878 0.00000 0.00000 0.00005 0.00005 1.13883 D55 -0.60107 0.00000 0.00000 0.00009 0.00009 -0.60098 D56 2.99630 0.00000 0.00000 0.00005 0.00005 2.99635 D57 -1.76000 0.00000 0.00000 0.00006 0.00006 -1.75994 D58 2.78333 0.00000 0.00000 0.00011 0.00011 2.78344 D59 0.09751 0.00000 0.00000 0.00007 0.00007 0.09759 D60 -1.13880 0.00000 0.00000 -0.00001 -0.00001 -1.13881 D61 0.60112 0.00000 0.00000 -0.00025 -0.00025 0.60087 D62 -2.99633 0.00000 0.00000 0.00004 0.00004 -2.99629 D63 1.75997 0.00000 0.00000 0.00004 0.00004 1.76000 D64 -2.78330 0.00000 0.00000 -0.00020 -0.00020 -2.78350 D65 -0.09756 0.00000 0.00000 0.00009 0.00009 -0.09747 D66 1.22210 0.00000 0.00000 0.00011 0.00011 1.22221 D67 -2.95595 0.00000 0.00000 0.00016 0.00016 -2.95579 D68 -0.95878 0.00000 0.00000 0.00017 0.00017 -0.95862 D69 -0.56942 0.00000 0.00000 0.00029 0.00029 -0.56913 D70 1.53572 0.00000 0.00000 0.00034 0.00034 1.53606 D71 -2.75029 0.00000 0.00000 0.00034 0.00034 -2.74995 D72 3.01199 0.00000 0.00000 0.00002 0.00002 3.01202 D73 -1.16606 0.00000 0.00000 0.00008 0.00008 -1.16598 D74 0.83112 0.00000 0.00000 0.00008 0.00008 0.83119 D75 0.00005 0.00000 0.00000 -0.00013 -0.00013 -0.00008 D76 2.08916 0.00000 0.00000 -0.00007 -0.00007 2.08909 D77 -2.16007 0.00001 0.00000 -0.00001 -0.00001 -2.16008 D78 -2.08905 0.00000 0.00000 -0.00022 -0.00022 -2.08927 D79 0.00006 0.00000 0.00000 -0.00016 -0.00016 -0.00009 D80 2.03402 0.00000 0.00000 -0.00010 -0.00010 2.03392 D81 2.16018 -0.00001 0.00000 -0.00026 -0.00026 2.15992 D82 -2.03390 0.00000 0.00000 -0.00019 -0.00019 -2.03409 D83 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D84 1.77067 0.00000 0.00000 0.00061 0.00061 1.77128 D85 -0.42096 0.00000 0.00000 0.00069 0.00069 -0.42028 D86 -2.49284 0.00000 0.00000 0.00065 0.00065 -2.49219 D87 -1.22213 0.00000 0.00000 -0.00005 -0.00005 -1.22218 D88 0.56933 0.00000 0.00000 -0.00004 -0.00004 0.56928 D89 -3.01201 0.00000 0.00000 -0.00002 -0.00002 -3.01203 D90 2.95592 0.00000 0.00000 -0.00010 -0.00010 2.95582 D91 -1.53581 0.00000 0.00000 -0.00009 -0.00009 -1.53590 D92 1.16604 0.00000 0.00000 -0.00007 -0.00007 1.16597 D93 0.95875 0.00000 0.00000 -0.00010 -0.00010 0.95864 D94 2.75020 0.00000 0.00000 -0.00009 -0.00009 2.75011 D95 -0.83114 0.00000 0.00000 -0.00007 -0.00007 -0.83121 D96 0.42088 0.00000 0.00000 -0.00048 -0.00048 0.42040 D97 -1.77075 0.00000 0.00000 -0.00041 -0.00041 -1.77116 D98 2.49276 0.00000 0.00000 -0.00044 -0.00044 2.49232 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001709 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-2.621755D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4245 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4245 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,12) 2.3154 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3155 -DE/DX = 0.0 ! ! R12 R(7,22) 2.3514 -DE/DX = 0.0 ! ! R13 R(7,23) 2.3514 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4078 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0883 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0891 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5582 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0989 -DE/DX = 0.0 ! ! R23 R(13,23) 1.0955 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5151 -DE/DX = 0.0 ! ! R25 R(14,20) 1.0989 -DE/DX = 0.0 ! ! R26 R(14,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0597 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7871 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7872 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8874 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8877 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3902 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.107 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.995 -DE/DX = 0.0 ! ! A9 A(3,2,12) 106.8183 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2773 -DE/DX = 0.0 ! ! A11 A(5,2,12) 88.4758 -DE/DX = 0.0 ! ! A12 A(9,2,12) 106.8887 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1085 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9959 -DE/DX = 0.0 ! ! A15 A(2,3,15) 106.8162 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2783 -DE/DX = 0.0 ! ! A17 A(6,3,15) 88.4729 -DE/DX = 0.0 ! ! A18 A(8,3,15) 106.8883 -DE/DX = 0.0 ! ! A19 A(1,7,22) 104.4806 -DE/DX = 0.0 ! ! A20 A(1,7,23) 104.4818 -DE/DX = 0.0 ! ! A21 A(22,7,23) 60.4387 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8829 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8831 -DE/DX = 0.0 ! ! A24 A(11,10,15) 118.4538 -DE/DX = 0.0 ! ! A25 A(11,10,16) 119.7791 -DE/DX = 0.0 ! ! A26 A(15,10,16) 120.2859 -DE/DX = 0.0 ! ! A27 A(10,11,12) 118.4531 -DE/DX = 0.0 ! ! A28 A(10,11,17) 119.7792 -DE/DX = 0.0 ! ! A29 A(12,11,17) 120.2862 -DE/DX = 0.0 ! ! A30 A(2,12,11) 98.9717 -DE/DX = 0.0 ! ! A31 A(2,12,13) 93.7314 -DE/DX = 0.0 ! ! A32 A(2,12,18) 99.6519 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.2449 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.2243 -DE/DX = 0.0 ! ! A35 A(13,12,18) 115.532 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.731 -DE/DX = 0.0 ! ! A37 A(12,13,19) 107.6817 -DE/DX = 0.0 ! ! A38 A(12,13,23) 109.4986 -DE/DX = 0.0 ! ! A39 A(14,13,19) 109.2788 -DE/DX = 0.0 ! ! A40 A(14,13,23) 111.6633 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.6678 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7309 -DE/DX = 0.0 ! ! A43 A(13,14,20) 109.2787 -DE/DX = 0.0 ! ! A44 A(13,14,22) 111.6634 -DE/DX = 0.0 ! ! A45 A(15,14,20) 107.6822 -DE/DX = 0.0 ! ! A46 A(15,14,22) 109.4983 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.6676 -DE/DX = 0.0 ! ! A48 A(3,15,10) 98.97 -DE/DX = 0.0 ! ! A49 A(3,15,14) 93.7288 -DE/DX = 0.0 ! ! A50 A(3,15,21) 99.6522 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.246 -DE/DX = 0.0 ! ! A52 A(10,15,21) 119.2246 -DE/DX = 0.0 ! ! A53 A(14,15,21) 115.5324 -DE/DX = 0.0 ! ! A54 A(7,22,14) 123.5213 -DE/DX = 0.0 ! ! A55 A(7,23,13) 123.52 -DE/DX = 0.0 ! ! D1 D(4,1,7,22) 148.6791 -DE/DX = 0.0 ! ! D2 D(4,1,7,23) -148.6796 -DE/DX = 0.0 ! ! D3 D(8,1,7,22) 27.6592 -DE/DX = 0.0 ! ! D4 D(8,1,7,23) 90.3005 -DE/DX = 0.0 ! ! D5 D(9,1,7,22) -90.3006 -DE/DX = 0.0 ! ! D6 D(9,1,7,23) -27.6593 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 128.3537 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -110.4625 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) 9.0343 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -128.3544 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 110.4615 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) -9.0351 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0046 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) -143.6737 -DE/DX = 0.0 ! ! D15 D(5,2,3,15) 101.1753 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) 143.677 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) -0.0013 -DE/DX = 0.0 ! ! D18 D(9,2,3,15) -115.1523 -DE/DX = 0.0 ! ! D19 D(12,2,3,6) -101.171 -DE/DX = 0.0 ! ! D20 D(12,2,3,8) 115.1507 -DE/DX = 0.0 ! ! D21 D(12,2,3,15) -0.0003 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) 5.6441 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) 154.4272 -DE/DX = 0.0 ! ! D24 D(12,2,9,1) -109.4625 -DE/DX = 0.0 ! ! D25 D(3,2,12,11) 56.523 -DE/DX = 0.0 ! ! D26 D(3,2,12,13) -64.8975 -DE/DX = 0.0 ! ! D27 D(3,2,12,18) 178.4086 -DE/DX = 0.0 ! ! D28 D(5,2,12,11) -71.9718 -DE/DX = 0.0 ! ! D29 D(5,2,12,13) 166.6077 -DE/DX = 0.0 ! ! D30 D(5,2,12,18) 49.9138 -DE/DX = 0.0 ! ! D31 D(9,2,12,11) 173.0825 -DE/DX = 0.0 ! ! D32 D(9,2,12,13) 51.662 -DE/DX = 0.0 ! ! D33 D(9,2,12,18) -65.0319 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) -5.642 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) -154.4303 -DE/DX = 0.0 ! ! D36 D(15,3,8,1) 109.4624 -DE/DX = 0.0 ! ! D37 D(2,3,15,10) -56.5222 -DE/DX = 0.0 ! ! D38 D(2,3,15,14) 64.8986 -DE/DX = 0.0 ! ! D39 D(2,3,15,21) -178.4076 -DE/DX = 0.0 ! ! D40 D(6,3,15,10) 71.9728 -DE/DX = 0.0 ! ! D41 D(6,3,15,14) -166.6065 -DE/DX = 0.0 ! ! D42 D(6,3,15,21) -49.9127 -DE/DX = 0.0 ! ! D43 D(8,3,15,10) -173.0815 -DE/DX = 0.0 ! ! D44 D(8,3,15,14) -51.6607 -DE/DX = 0.0 ! ! D45 D(8,3,15,21) 65.0331 -DE/DX = 0.0 ! ! D46 D(1,7,22,14) 72.5845 -DE/DX = 0.0 ! ! D47 D(23,7,22,14) -26.0685 -DE/DX = 0.0 ! ! D48 D(1,7,23,13) -72.5803 -DE/DX = 0.0 ! ! D49 D(22,7,23,13) 26.0706 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.001 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) -166.1605 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) 166.1597 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) 0.0002 -DE/DX = 0.0 ! ! D54 D(11,10,15,3) 65.2475 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) -34.4388 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) 171.6753 -DE/DX = 0.0 ! ! D57 D(16,10,15,3) -100.8408 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) 159.473 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) 5.5871 -DE/DX = 0.0 ! ! D60 D(10,11,12,2) -65.2485 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) 34.4417 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) -171.677 -DE/DX = 0.0 ! ! D63 D(17,11,12,2) 100.8386 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) -159.4712 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) -5.5899 -DE/DX = 0.0 ! ! D66 D(2,12,13,14) 70.0209 -DE/DX = 0.0 ! ! D67 D(2,12,13,19) -169.3637 -DE/DX = 0.0 ! ! D68 D(2,12,13,23) -54.9341 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) -32.6252 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 87.9901 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -157.5802 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) 172.5746 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -66.81 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 47.6196 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.003 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 119.7001 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -123.7627 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -119.6936 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0035 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.5407 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 123.769 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.5339 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) 0.0033 -DE/DX = 0.0 ! ! D84 D(12,13,23,7) 101.4518 -DE/DX = 0.0 ! ! D85 D(14,13,23,7) -24.1194 -DE/DX = 0.0 ! ! D86 D(19,13,23,7) -142.8293 -DE/DX = 0.0 ! ! D87 D(13,14,15,3) -70.0227 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) 32.62 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) -172.5754 -DE/DX = 0.0 ! ! D90 D(20,14,15,3) 169.3618 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -87.9956 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 66.809 -DE/DX = 0.0 ! ! D93 D(22,14,15,3) 54.9322 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 157.5749 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -47.6206 -DE/DX = 0.0 ! ! D96 D(13,14,22,7) 24.1146 -DE/DX = 0.0 ! ! D97 D(15,14,22,7) -101.4563 -DE/DX = 0.0 ! ! D98 D(20,14,22,7) 142.8244 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431844 0.000203 0.334691 2 6 0 0.739817 -0.694596 -0.998100 3 6 0 0.739729 0.694621 -0.998176 4 1 0 3.508471 0.000277 0.119098 5 1 0 0.459959 -1.344583 -1.810326 6 1 0 0.459730 1.344504 -1.810434 7 1 0 2.264976 0.000245 1.420605 8 8 0 1.823034 1.148125 -0.249180 9 8 0 1.823209 -1.147863 -0.249071 10 6 0 -2.118454 0.703677 -0.657108 11 6 0 -2.118324 -0.704079 -0.657051 12 6 0 -1.175932 -1.364602 0.116469 13 6 0 -0.729502 -0.779057 1.440634 14 6 0 -0.729621 0.779101 1.440561 15 6 0 -1.176207 1.364449 0.116366 16 1 0 -2.684062 1.244106 -1.413692 17 1 0 -2.683829 -1.244676 -1.413591 18 1 0 -1.073525 -2.444765 0.022496 19 1 0 -1.419106 -1.141888 2.215465 20 1 0 -1.419232 1.141900 2.215401 21 1 0 -1.073986 2.444620 0.022282 22 1 0 0.253214 1.183611 1.706296 23 1 0 0.253378 -1.183390 1.706465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263191 0.000000 3 C 2.263185 1.389217 0.000000 4 H 1.098001 3.065358 3.065346 0.000000 5 H 3.209031 1.077272 2.212738 3.850292 0.000000 6 H 3.209041 2.212751 1.077270 3.850307 2.689087 7 H 1.098659 2.942625 2.942624 1.800055 3.937710 8 O 1.424528 2.264919 1.392914 2.072169 3.241719 9 O 1.424525 1.392922 2.264914 2.072169 2.081986 10 C 4.709963 3.200181 2.878476 5.723596 3.489054 11 C 4.709947 2.878433 3.200187 5.723578 2.896176 12 C 3.863465 2.315441 3.025325 4.879194 2.527663 13 C 3.438672 2.848413 3.205957 4.507132 3.507618 14 C 3.438675 3.205947 2.848432 4.507133 4.061207 15 C 3.863530 3.025368 2.315532 4.879260 3.705137 16 H 5.547669 3.956543 3.492411 6.499540 4.091882 17 H 5.547642 3.492360 3.956538 6.499510 3.170297 18 H 4.285201 2.718992 3.766352 5.194444 2.630820 19 H 4.435256 3.897181 4.284953 5.475428 4.447355 20 H 4.435237 4.284950 3.897211 5.475404 5.091212 21 H 4.285280 3.766397 2.719080 5.194526 4.479900 22 H 2.833405 3.328394 2.791054 3.810010 4.336028 23 H 2.833438 2.791095 3.328445 3.810043 3.526539 6 7 8 9 10 6 H 0.000000 7 H 3.937710 0.000000 8 O 2.081989 2.073915 0.000000 9 O 3.241732 2.073916 2.295988 0.000000 10 C 2.896179 4.901650 3.987388 4.373945 0.000000 11 C 3.489033 4.901637 4.373936 3.987364 1.407756 12 C 3.705078 3.924719 3.929541 3.029099 2.400947 13 C 4.061186 3.094287 3.617312 3.083416 2.920309 14 C 3.507592 3.094289 3.083415 3.617317 2.516895 15 C 2.527696 3.924772 3.029169 3.929600 1.386619 16 H 3.170317 5.837243 4.656094 5.233865 1.088299 17 H 4.091858 5.837222 5.233848 4.656057 2.165178 18 H 4.479851 4.367880 4.623064 3.185400 3.386211 19 H 5.091172 3.938112 4.672270 4.072662 3.485237 20 H 4.447347 3.938079 4.072651 4.672265 2.988689 21 H 2.630854 4.367945 3.185485 4.623128 2.140881 22 H 3.526461 2.351417 2.507884 3.424050 3.382429 23 H 4.336059 2.351432 3.424081 2.507938 3.843577 11 12 13 14 15 11 C 0.000000 12 C 1.386624 0.000000 13 C 2.516889 1.515115 0.000000 14 C 2.920325 2.558882 1.558158 0.000000 15 C 2.400952 2.729051 2.558876 1.515111 0.000000 16 H 2.165177 3.379527 4.007576 3.490391 2.151555 17 H 1.088299 2.151562 3.490386 4.007591 3.379531 18 H 2.140882 1.089069 2.214509 3.538714 3.811754 19 H 2.988634 2.124740 1.098892 2.183132 3.278253 20 H 3.485305 3.278301 2.183132 1.098892 2.124744 21 H 3.386214 3.811750 3.538712 2.214510 1.089069 22 H 3.843563 3.326168 2.210966 1.095540 2.145653 23 H 3.382442 2.145659 1.095539 2.210964 3.326201 16 17 18 19 20 16 H 0.000000 17 H 2.488782 0.000000 18 H 4.273668 2.468935 0.000000 19 H 4.523700 3.844494 2.574107 0.000000 20 H 3.844549 4.523774 4.218117 2.283788 0.000000 21 H 2.468927 4.273668 4.889386 4.218080 2.574110 22 H 4.285508 4.925089 4.214325 2.909270 1.748715 23 H 4.925106 4.285521 2.487467 1.748716 2.909229 21 22 23 21 H 0.000000 22 H 2.487471 0.000000 23 H 4.214359 2.367000 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404460 -0.000025 0.418534 2 6 0 -0.758506 0.694642 -0.970820 3 6 0 -0.758518 -0.694576 -0.970882 4 1 0 -3.487773 -0.000025 0.239537 5 1 0 -0.506277 1.344600 -1.792069 6 1 0 -0.506240 -1.344486 -1.792151 7 1 0 -2.200902 -0.000067 1.498171 8 8 0 -1.815859 -1.147996 -0.185612 9 8 0 -1.815869 1.147993 -0.185526 10 6 0 2.109579 -0.703829 -0.726833 11 6 0 2.109549 0.703927 -0.726789 12 6 0 1.193948 1.364523 0.078203 13 6 0 0.792591 0.779023 1.416738 14 6 0 0.792598 -0.779135 1.416681 15 6 0 1.194028 -1.364528 0.078125 16 1 0 2.649194 -1.244306 -1.502136 17 1 0 2.649139 1.244476 -1.502058 18 1 0 1.088493 2.444693 -0.012260 19 1 0 1.508073 1.141813 2.167760 20 1 0 1.508037 -1.141975 2.167719 21 1 0 1.088603 -2.444693 -0.012429 22 1 0 -0.180699 -1.183572 1.715563 23 1 0 -0.180691 1.183428 1.715708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100529 1.0126946 0.9486288 ********************************************************************** 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 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37022 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00012 0.00033 0.04864 -0.00058 0.00000 3 2PX 0.00005 0.00015 0.00077 0.00008 0.00000 4 2PY -0.00040 0.00014 0.00000 0.00000 -0.00008 5 2PZ -0.00007 -0.00019 -0.00066 -0.00010 0.00000 6 3S -0.00096 -0.00269 -0.01350 0.00274 0.00000 7 3PX -0.00014 -0.00040 -0.00060 0.00136 0.00000 8 3PY 0.00107 -0.00038 0.00000 0.00000 -0.00025 9 3PZ 0.00020 0.00055 -0.00001 -0.00099 0.00000 10 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00013 0.00037 -0.00875 0.00003 0.00000 12 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00012 0.00004 0.00000 0.00000 0.00002 14 4XZ -0.00003 -0.00009 -0.00006 -0.00025 0.00000 15 4YZ 0.00016 -0.00006 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.70188 0.70252 17 2S -0.00008 0.00030 -0.00038 0.03459 0.03561 18 2PX 0.00015 -0.00022 -0.00006 -0.00041 -0.00036 19 2PY -0.00005 0.00014 0.00014 0.00024 -0.00010 20 2PZ -0.00012 0.00017 0.00002 0.00060 0.00067 21 3S 0.00121 -0.00191 0.00089 -0.00716 -0.01899 22 3PX -0.00080 0.00077 -0.00066 -0.00005 0.00024 23 3PY 0.00022 -0.00060 -0.00057 -0.00047 0.00480 24 3PZ 0.00076 -0.00060 0.00080 -0.00080 -0.00264 25 4XX -0.00008 0.00009 0.00007 -0.00639 -0.00611 26 4YY -0.00014 0.00005 -0.00003 -0.00645 -0.00590 27 4ZZ -0.00006 0.00003 -0.00003 -0.00635 -0.00605 28 4XY 0.00001 -0.00008 0.00004 -0.00009 0.00002 29 4XZ 0.00004 -0.00006 -0.00018 -0.00019 -0.00019 30 4YZ -0.00001 0.00007 0.00000 -0.00007 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70218 -0.70222 32 2S 0.00025 0.00018 -0.00038 0.03461 -0.03560 33 2PX -0.00025 -0.00007 -0.00006 -0.00041 0.00036 34 2PY -0.00013 -0.00008 -0.00014 -0.00024 -0.00010 35 2PZ 0.00020 0.00006 0.00002 0.00060 -0.00067 36 3S -0.00214 -0.00071 0.00089 -0.00716 0.01899 37 3PX 0.00110 0.00009 -0.00066 -0.00005 -0.00024 38 3PY 0.00056 0.00032 0.00057 0.00047 0.00480 39 3PZ -0.00097 0.00001 0.00080 -0.00080 0.00264 40 4XX 0.00012 0.00002 0.00007 -0.00639 0.00611 41 4YY 0.00014 -0.00005 -0.00003 -0.00645 0.00589 42 4ZZ 0.00006 -0.00001 -0.00003 -0.00635 0.00604 43 4XY 0.00006 0.00005 -0.00004 0.00009 0.00002 44 4XZ -0.00007 -0.00002 -0.00018 -0.00019 0.00019 45 4YZ -0.00005 -0.00005 0.00000 0.00007 -0.00001 46 4 H 1S 0.00006 0.00017 -0.00018 -0.00007 0.00000 47 2S 0.00004 0.00012 0.00240 0.00015 0.00000 48 5 H 1S 0.00000 0.00012 0.00006 -0.00026 -0.00012 49 2S 0.00009 0.00008 0.00039 0.00139 0.00070 50 6 H 1S 0.00007 0.00009 0.00006 -0.00026 0.00012 51 2S -0.00002 0.00012 0.00039 0.00139 -0.00070 52 7 H 1S 0.00004 0.00011 -0.00007 -0.00013 0.00000 53 2S 0.00006 0.00016 0.00276 -0.00005 0.00000 54 8 O 1S 0.89733 0.42457 -0.00007 -0.00003 0.00014 55 2S 0.02323 0.01106 0.00001 0.00009 0.00035 56 2PX 0.00024 0.00011 0.00009 -0.00008 0.00006 57 2PY 0.00081 0.00036 0.00000 0.00004 0.00003 58 2PZ -0.00009 -0.00002 -0.00006 0.00006 -0.00002 59 3S 0.01201 0.00547 0.00114 0.00000 -0.00351 60 3PX 0.00037 0.00006 -0.00053 0.00028 -0.00045 61 3PY 0.00030 0.00025 -0.00039 -0.00072 -0.00031 62 3PZ -0.00014 -0.00006 0.00039 -0.00014 -0.00008 63 4XX -0.00744 -0.00349 -0.00010 -0.00015 0.00038 64 4YY -0.00749 -0.00359 -0.00050 -0.00004 0.00038 65 4ZZ -0.00744 -0.00350 -0.00002 -0.00008 0.00034 66 4XY 0.00001 0.00000 0.00016 -0.00009 0.00017 67 4XZ 0.00003 0.00004 0.00020 0.00032 -0.00037 68 4YZ -0.00002 -0.00001 -0.00020 0.00004 -0.00013 69 9 O 1S -0.42456 0.89734 -0.00007 -0.00003 -0.00014 70 2S -0.01095 0.02329 0.00001 0.00009 -0.00035 71 2PX -0.00011 0.00024 0.00009 -0.00008 -0.00006 72 2PY 0.00040 -0.00079 0.00000 -0.00004 0.00003 73 2PZ 0.00006 -0.00008 -0.00006 0.00006 0.00002 74 3S -0.00582 0.01185 0.00114 0.00000 0.00351 75 3PX -0.00025 0.00028 -0.00053 0.00028 0.00045 76 3PY 0.00008 -0.00038 0.00039 0.00072 -0.00031 77 3PZ 0.00007 -0.00013 0.00039 -0.00014 0.00008 78 4XX 0.00354 -0.00742 -0.00010 -0.00015 -0.00038 79 4YY 0.00351 -0.00752 -0.00050 -0.00004 -0.00038 80 4ZZ 0.00354 -0.00743 -0.00002 -0.00008 -0.00034 81 4XY 0.00001 -0.00001 -0.00016 0.00009 0.00017 82 4XZ 0.00000 0.00005 0.00020 0.00032 0.00037 83 4YZ -0.00001 0.00002 0.00020 -0.00004 -0.00013 84 10 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 85 2S 0.00011 0.00003 -0.00007 -0.00010 0.00006 86 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 87 2PY 0.00000 0.00001 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0.03098 185 2S 0.00001 -0.00001 0.00010 -0.00121 0.01238 186 22 H 1S 0.00195 0.00105 0.00021 0.00000 -0.00015 187 2S 0.00042 0.00029 0.00003 0.00020 -0.00288 188 23 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 189 2S 0.00028 -0.00001 0.00002 0.00000 0.00009 161 162 163 164 165 161 2PX 0.35438 162 2PY 0.00000 0.41151 163 2PZ 0.00000 0.00000 0.38400 164 3S 0.00000 0.00000 0.00000 0.30063 165 3PX 0.11189 0.00000 0.00000 0.00000 0.12488 166 3PY 0.00000 0.07408 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.09697 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00711 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00243 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00427 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00035 0.00000 -0.00037 -0.00410 -0.00228 175 2S -0.00577 0.00001 -0.00550 -0.01508 -0.01064 176 17 H 1S 0.00000 0.00000 0.00000 0.00011 0.00012 177 2S 0.00023 0.00019 0.00011 0.00169 0.00167 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00006 0.00000 0.00020 0.00003 180 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 181 2S 0.00001 0.00010 0.00023 0.00004 0.00006 182 20 H 1S 0.00001 -0.00001 -0.00045 -0.00122 -0.00012 183 2S -0.00013 -0.00012 -0.00666 -0.00380 -0.00091 184 21 H 1S 0.00105 0.09692 0.00070 0.04240 0.00025 185 2S 0.00024 0.06456 0.00049 0.02340 -0.00063 186 22 H 1S -0.00026 0.00000 -0.00029 -0.00230 -0.00206 187 2S -0.00584 -0.00011 -0.00246 -0.01153 -0.01242 188 23 H 1S 0.00000 0.00000 0.00000 0.00004 0.00005 189 2S 0.00011 0.00015 0.00006 0.00041 0.00088 166 167 168 169 170 166 3PY 0.05321 167 3PZ 0.00000 0.09657 168 4XX 0.00000 0.00000 0.00149 169 4YY 0.00000 0.00000 -0.00017 0.00186 170 4ZZ 0.00000 0.00000 0.00002 -0.00024 0.00145 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00011 -0.00102 0.00002 -0.00001 0.00006 175 2S -0.00027 -0.00394 0.00015 -0.00035 0.00070 176 17 H 1S 0.00006 0.00007 0.00000 0.00000 0.00000 177 2S 0.00108 0.00063 0.00000 -0.00002 0.00000 178 18 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 179 2S -0.00016 0.00001 0.00000 0.00000 0.00000 180 19 H 1S -0.00011 0.00024 0.00000 0.00000 0.00000 181 2S -0.00014 0.00192 0.00001 -0.00002 0.00000 182 20 H 1S 0.00015 -0.00578 0.00000 0.00000 0.00014 183 2S 0.00030 -0.01806 -0.00007 -0.00012 0.00070 184 21 H 1S 0.04296 0.00017 -0.00103 0.00754 -0.00119 185 2S 0.04178 -0.00010 -0.00176 0.00684 -0.00308 186 22 H 1S 0.00009 0.00032 0.00003 0.00000 0.00001 187 2S -0.00013 0.00542 0.00057 -0.00014 -0.00023 188 23 H 1S -0.00005 0.00002 0.00000 0.00000 0.00000 189 2S -0.00025 -0.00009 0.00000 -0.00001 0.00001 171 172 173 174 175 171 4XY 0.00042 172 4XZ 0.00000 0.00069 173 4YZ 0.00000 0.00000 0.00065 174 16 H 1S 0.00000 0.00005 0.00000 0.21693 175 2S -0.00002 0.00009 -0.00002 0.11783 0.17164 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00093 177 2S 0.00000 0.00000 0.00000 -0.00093 -0.00553 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 183 2S 0.00000 0.00008 -0.00003 0.00000 -0.00005 184 21 H 1S 0.00009 0.00001 0.00008 -0.00001 -0.00104 185 2S 0.00002 0.00000 0.00001 -0.00105 -0.00589 186 22 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000 187 2S -0.00001 0.00030 -0.00002 0.00000 -0.00019 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00002 176 177 178 179 180 176 17 H 1S 0.21693 177 2S 0.11783 0.17163 178 18 H 1S -0.00001 -0.00104 0.21714 179 2S -0.00105 -0.00589 0.11577 0.16496 180 19 H 1S 0.00000 0.00000 0.00000 -0.00015 0.21529 181 2S 0.00000 -0.00005 -0.00017 -0.00034 0.11394 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 183 2S 0.00000 0.00000 0.00000 -0.00011 -0.00202 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00000 -0.00015 0.00041 188 23 H 1S 0.00000 0.00000 -0.00001 -0.00027 -0.00052 189 2S 0.00000 -0.00019 -0.00039 -0.00001 -0.00841 181 182 183 184 185 181 2S 0.15894 182 20 H 1S -0.00202 0.21529 183 2S -0.00836 0.11394 0.15894 184 21 H 1S 0.00000 0.00000 -0.00017 0.21713 185 2S -0.00011 -0.00015 -0.00034 0.11577 0.16496 186 22 H 1S 0.00039 -0.00052 -0.00818 -0.00001 -0.00027 187 2S 0.00361 -0.00841 -0.02546 -0.00039 -0.00001 188 23 H 1S -0.00818 0.00000 0.00039 0.00000 0.00000 189 2S -0.02546 0.00041 0.00361 0.00000 -0.00015 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11187 0.16628 188 23 H 1S -0.00003 -0.00165 0.21593 189 2S -0.00165 -0.00907 0.11187 0.16628 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.70993 3 2PX 0.72993 4 2PY 0.53053 5 2PZ 0.72498 6 3S 0.45538 7 3PX 0.24757 8 3PY 0.09851 9 3PZ 0.23709 10 4XX 0.01406 11 4YY 0.00334 12 4ZZ 0.01373 13 4XY 0.01769 14 4XZ 0.00681 15 4YZ 0.01935 16 2 C 1S 1.99219 17 2S 0.70394 18 2PX 0.59316 19 2PY 0.75709 20 2PZ 0.65429 21 3S 0.49499 22 3PX 0.25387 23 3PY 0.17399 24 3PZ 0.26760 25 4XX -0.00743 26 4YY 0.00526 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59317 34 2PY 0.75708 35 2PZ 0.65430 36 3S 0.49498 37 3PX 0.25387 38 3PY 0.17399 39 3PZ 0.26760 40 4XX -0.00743 41 4YY 0.00526 42 4ZZ -0.00002 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.54013 47 2S 0.30934 48 5 H 1S 0.52971 49 2S 0.30213 50 6 H 1S 0.52971 51 2S 0.30213 52 7 H 1S 0.54160 53 2S 0.31780 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93692 57 2PY 0.96353 58 2PZ 1.01240 59 3S 1.00629 60 3PX 0.52120 61 3PY 0.55962 62 3PZ 0.56884 63 4XX 0.00128 64 4YY -0.00122 65 4ZZ -0.00485 66 4XY 0.00766 67 4XZ 0.00371 68 4YZ 0.00695 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93692 72 2PY 0.96352 73 2PZ 1.01241 74 3S 1.00629 75 3PX 0.52120 76 3PY 0.55961 77 3PZ 0.56886 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00485 81 4XY 0.00766 82 4XZ 0.00371 83 4YZ 0.00695 84 10 C 1S 1.99191 85 2S 0.70501 86 2PX 0.64893 87 2PY 0.74795 88 2PZ 0.68316 89 3S 0.50003 90 3PX 0.32199 91 3PY 0.20203 92 3PZ 0.30108 93 4XX -0.01176 94 4YY 0.00155 95 4ZZ -0.00527 96 4XY 0.00869 97 4XZ 0.00540 98 4YZ 0.00997 99 11 C 1S 1.99191 100 2S 0.70501 101 2PX 0.64894 102 2PY 0.74795 103 2PZ 0.68316 104 3S 0.50003 105 3PX 0.32198 106 3PY 0.20204 107 3PZ 0.30108 108 4XX -0.01176 109 4YY 0.00155 110 4ZZ -0.00527 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99262 115 2S 0.70383 116 2PX 0.61234 117 2PY 0.72535 118 2PZ 0.68246 119 3S 0.59622 120 3PX 0.32769 121 3PY 0.24311 122 3PZ 0.25792 123 4XX -0.01515 124 4YY 0.01157 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99220 130 2S 0.68132 131 2PX 0.72499 132 2PY 0.68461 133 2PZ 0.69614 134 3S 0.58932 135 3PX 0.33283 136 3PY 0.27010 137 3PZ 0.28726 138 4XX 0.00505 139 4YY -0.00217 140 4ZZ -0.00062 141 4XY 0.00716 142 4XZ 0.00969 143 4YZ 0.00762 144 14 C 1S 1.99220 145 2S 0.68132 146 2PX 0.72499 147 2PY 0.68461 148 2PZ 0.69614 149 3S 0.58933 150 3PX 0.33283 151 3PY 0.27010 152 3PZ 0.28726 153 4XX 0.00505 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00716 157 4XZ 0.00969 158 4YZ 0.00762 159 15 C 1S 1.99262 160 2S 0.70383 161 2PX 0.61234 162 2PY 0.72535 163 2PZ 0.68247 164 3S 0.59621 165 3PX 0.32770 166 3PY 0.24311 167 3PZ 0.25793 168 4XX -0.01515 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00662 173 4YZ 0.00631 174 16 H 1S 0.53307 175 2S 0.35110 176 17 H 1S 0.53307 177 2S 0.35110 178 18 H 1S 0.53359 179 2S 0.34361 180 19 H 1S 0.52953 181 2S 0.32409 182 20 H 1S 0.52953 183 2S 0.32409 184 21 H 1S 0.53359 185 2S 0.34361 186 22 H 1S 0.53199 187 2S 0.32148 188 23 H 1S 0.53199 189 2S 0.32149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669088 -0.058171 -0.058170 0.366200 0.005648 0.005648 2 C -0.058171 4.923715 0.490185 0.003981 0.381023 -0.042181 3 C -0.058170 0.490185 4.923708 0.003980 -0.042181 0.381023 4 H 0.366200 0.003981 0.003980 0.618341 0.000082 0.000082 5 H 0.005648 0.381023 -0.042181 0.000082 0.540726 -0.000192 6 H 0.005648 -0.042181 0.381023 0.000082 -0.000192 0.540720 7 H 0.360629 0.004884 0.004885 -0.072749 -0.000394 -0.000394 8 O 0.255632 -0.039161 0.230631 -0.035478 0.002500 -0.036733 9 O 0.255636 0.230627 -0.039161 -0.035478 -0.036734 0.002500 10 C -0.000126 -0.022837 -0.016897 0.000006 0.002108 -0.004215 11 C -0.000126 -0.016906 -0.022840 0.000006 -0.004215 0.002108 12 C 0.000261 0.109706 -0.006325 -0.000074 -0.018643 0.001041 13 C -0.000444 -0.004125 -0.014420 0.000065 0.000462 0.000286 14 C -0.000445 -0.014419 -0.004122 0.000065 0.000286 0.000462 15 C 0.000261 -0.006324 0.109696 -0.000074 0.001042 -0.018638 16 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 17 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 18 H -0.000038 -0.008908 0.001100 0.000000 -0.000380 -0.000034 19 H -0.000014 0.002065 0.000341 -0.000002 -0.000059 0.000003 20 H -0.000014 0.000341 0.002064 -0.000002 0.000003 -0.000059 21 H -0.000038 0.001100 -0.008906 0.000000 -0.000034 -0.000380 22 H -0.000290 0.000554 -0.010502 0.000258 -0.000050 0.000522 23 H -0.000290 -0.010500 0.000554 0.000258 0.000522 -0.000050 7 8 9 10 11 12 1 C 0.360629 0.255632 0.255636 -0.000126 -0.000126 0.000261 2 C 0.004884 -0.039161 0.230627 -0.022837 -0.016906 0.109706 3 C 0.004885 0.230631 -0.039161 -0.016897 -0.022840 -0.006325 4 H -0.072749 -0.035478 -0.035478 0.000006 0.000006 -0.000074 5 H -0.000394 0.002500 -0.036734 0.002108 -0.004215 -0.018643 6 H -0.000394 -0.036733 0.002500 -0.004215 0.002108 0.001041 7 H 0.665396 -0.050903 -0.050903 -0.000061 -0.000061 0.000713 8 O -0.050903 8.190593 -0.042474 0.000580 0.000474 -0.000388 9 O -0.050903 -0.042474 8.190601 0.000474 0.000580 -0.010801 10 C -0.000061 0.000580 0.000474 4.906260 0.509960 -0.043949 11 C -0.000061 0.000474 0.000580 0.509960 4.906288 0.553363 12 C 0.000713 -0.000388 -0.010801 -0.043949 0.553363 4.999298 13 C 0.000522 0.000320 -0.004491 -0.031229 -0.023523 0.374482 14 C 0.000522 -0.004493 0.000320 -0.023525 -0.031229 -0.033026 15 C 0.000713 -0.010800 -0.000388 0.553378 -0.043951 -0.022705 16 H 0.000000 -0.000014 0.000001 0.367131 -0.051750 0.006076 17 H 0.000000 0.000001 -0.000014 -0.051749 0.367132 -0.052127 18 H 0.000009 -0.000011 0.000524 0.007379 -0.042416 0.361915 19 H 0.000088 -0.000028 0.000029 0.001689 -0.005867 -0.039440 20 H 0.000088 0.000029 -0.000028 -0.005866 0.001688 0.002384 21 H 0.000009 0.000524 -0.000011 -0.042416 0.007379 0.000137 22 H -0.001799 0.013072 0.000123 0.003494 0.001073 0.001388 23 H -0.001798 0.000123 0.013070 0.001073 0.003494 -0.033808 13 14 15 16 17 18 1 C -0.000444 -0.000445 0.000261 0.000000 0.000000 -0.000038 2 C -0.004125 -0.014419 -0.006324 -0.000074 0.000631 -0.008908 3 C -0.014420 -0.004122 0.109696 0.000631 -0.000074 0.001100 4 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 5 H 0.000462 0.000286 0.001042 0.000020 0.000298 -0.000380 6 H 0.000286 0.000462 -0.018638 0.000298 0.000020 -0.000034 7 H 0.000522 0.000522 0.000713 0.000000 0.000000 0.000009 8 O 0.000320 -0.004493 -0.010800 -0.000014 0.000001 -0.000011 9 O -0.004491 0.000320 -0.000388 0.000001 -0.000014 0.000524 10 C -0.031229 -0.023525 0.553378 0.367131 -0.051749 0.007379 11 C -0.023523 -0.031229 -0.043951 -0.051750 0.367132 -0.042416 12 C 0.374482 -0.033026 -0.022705 0.006076 -0.052127 0.361915 13 C 5.060548 0.333676 -0.033027 -0.000156 0.005698 -0.051197 14 C 0.333676 5.060548 0.374484 0.005698 -0.000156 0.005215 15 C -0.033027 0.374484 4.999285 -0.052127 0.006076 0.000137 16 H -0.000156 0.005698 -0.052127 0.624217 -0.007408 -0.000145 17 H 0.005698 -0.000156 0.006076 -0.007408 0.624216 -0.007993 18 H -0.051197 0.005215 0.000137 -0.000145 -0.007993 0.613630 19 H 0.375827 -0.034063 0.002384 -0.000001 -0.000050 -0.000656 20 H -0.034063 0.375828 -0.039440 -0.000050 -0.000001 -0.000112 21 H 0.005215 -0.051198 0.361915 -0.007994 -0.000145 -0.000004 22 H -0.027673 0.352750 -0.033808 -0.000199 0.000017 -0.000156 23 H 0.352752 -0.027674 0.001389 0.000017 -0.000199 -0.000666 19 20 21 22 23 1 C -0.000014 -0.000014 -0.000038 -0.000290 -0.000290 2 C 0.002065 0.000341 0.001100 0.000554 -0.010500 3 C 0.000341 0.002064 -0.008906 -0.010502 0.000554 4 H -0.000002 -0.000002 0.000000 0.000258 0.000258 5 H -0.000059 0.000003 -0.000034 -0.000050 0.000522 6 H 0.000003 -0.000059 -0.000380 0.000522 -0.000050 7 H 0.000088 0.000088 0.000009 -0.001799 -0.001798 8 O -0.000028 0.000029 0.000524 0.013072 0.000123 9 O 0.000029 -0.000028 -0.000011 0.000123 0.013070 10 C 0.001689 -0.005866 -0.042416 0.003494 0.001073 11 C -0.005867 0.001688 0.007379 0.001073 0.003494 12 C -0.039440 0.002384 0.000137 0.001388 -0.033808 13 C 0.375827 -0.034063 0.005215 -0.027673 0.352752 14 C -0.034063 0.375828 -0.051198 0.352750 -0.027674 15 C 0.002384 -0.039440 0.361915 -0.033808 0.001389 16 H -0.000001 -0.000050 -0.007994 -0.000199 0.000017 17 H -0.000050 -0.000001 -0.000145 0.000017 -0.000199 18 H -0.000656 -0.000112 -0.000004 -0.000156 -0.000666 19 H 0.602106 -0.012450 -0.000112 0.004406 -0.042572 20 H -0.012450 0.602107 -0.000656 -0.042573 0.004405 21 H -0.000112 -0.000656 0.613630 -0.000666 -0.000156 22 H 0.004406 -0.042573 -0.000666 0.605944 -0.012410 23 H -0.042572 0.004405 -0.000156 -0.012410 0.605942 Mulliken charges: 1 1 C 0.199161 2 C 0.074794 3 C 0.074800 4 H 0.150533 5 H 0.168162 6 H 0.168163 7 H 0.140604 8 O -0.473996 9 O -0.474001 10 C -0.110661 11 C -0.110661 12 C -0.149479 13 C -0.285502 14 C -0.285507 15 C -0.149477 16 H 0.115826 17 H 0.115826 18 H 0.122807 19 H 0.146377 20 H 0.146376 21 H 0.122806 22 H 0.146525 23 H 0.146523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490298 2 C 0.242956 3 C 0.242963 8 O -0.473996 9 O -0.474001 10 C 0.005165 11 C 0.005165 12 C -0.026671 13 C 0.007398 14 C 0.007394 15 C -0.026671 Electronic spatial extent (au): = 1462.9367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0000 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0001 XZ= -2.5914 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0001 XZ= -2.5914 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3443 YYY= 0.0004 ZZZ= -4.5867 XYY= 4.5874 XXY= -0.0006 XXZ= 2.3255 XZZ= -4.2953 YZZ= -0.0002 YYZ= -4.6289 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3994 YYYY= -454.0307 ZZZZ= -400.8078 XXXY= 0.0012 XXXZ= -25.2343 YYYX= -0.0002 YYYZ= -0.0002 ZZZX= 1.4105 ZZZY= 0.0009 XXYY= -270.3239 XXZZ= -230.4653 YYZZ= -137.0200 XXYZ= -0.0009 YYXZ= -2.4751 ZZXY= -0.0002 N-N= 6.505227556017D+02 E-N=-2.466014078843D+03 KE= 4.958562910175D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026220 2 O -19.176831 29.026289 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186434 15.890008 7 O -10.186413 15.884509 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107125 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895179 19 O -0.614510 1.756403 20 O -0.603977 1.457280 21 O -0.584675 1.408520 22 O -0.532357 1.336067 23 O -0.511507 1.178769 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573937 27 O -0.443555 1.142234 28 O -0.441062 1.574477 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719078 32 O -0.384144 1.292315 33 O -0.373262 1.574627 34 O -0.355250 2.367358 35 O -0.348812 1.413687 36 O -0.328576 1.796843 37 O -0.319424 1.469873 38 O -0.317079 1.391342 39 O -0.286252 1.368570 40 O -0.198000 1.279608 41 O -0.185602 1.798686 42 V -0.006976 1.479622 43 V 0.010181 1.673665 44 V 0.083769 0.939872 45 V 0.112318 0.984335 46 V 0.119120 1.771735 47 V 0.122465 1.841693 48 V 0.123158 1.000066 49 V 0.135169 1.073540 50 V 0.144246 1.535752 51 V 0.145263 1.041253 52 V 0.163925 1.653020 53 V 0.171448 1.388953 54 V 0.177644 1.367547 55 V 0.192704 1.270969 56 V 0.197720 2.353041 57 V 0.203004 1.219676 58 V 0.228814 1.314939 59 V 0.236115 1.143405 60 V 0.242695 1.411917 61 V 0.249130 1.439856 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752517 65 V 0.370111 2.525415 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477943 1.842596 69 V 0.491399 1.615899 70 V 0.508272 2.036059 71 V 0.523157 2.095908 72 V 0.546506 2.522759 73 V 0.547872 1.755642 74 V 0.548669 2.108020 75 V 0.568897 2.371416 76 V 0.579354 2.171802 77 V 0.607446 2.323651 78 V 0.613359 1.951015 79 V 0.618222 1.942364 80 V 0.636317 2.359068 81 V 0.663101 2.521632 82 V 0.678638 2.532029 83 V 0.712839 2.399733 84 V 0.722949 2.418595 85 V 0.740950 2.512554 86 V 0.751916 2.579597 87 V 0.775339 2.173995 88 V 0.795756 2.393430 89 V 0.798762 2.614823 90 V 0.810662 2.533624 91 V 0.828479 2.500892 92 V 0.841994 2.285387 93 V 0.854436 2.766168 94 V 0.864518 2.706301 95 V 0.880619 2.597231 96 V 0.884471 2.488859 97 V 0.885196 2.711265 98 V 0.887090 2.867989 99 V 0.898057 2.577372 100 V 0.913802 2.700588 101 V 0.937174 2.656080 102 V 0.940278 2.589280 103 V 0.951221 2.714828 104 V 1.007968 2.256234 105 V 1.014398 2.335466 106 V 1.022972 2.836241 107 V 1.027192 2.465813 108 V 1.092046 3.076257 109 V 1.099176 2.655354 110 V 1.114142 2.822306 111 V 1.149189 2.615959 112 V 1.151810 2.999929 113 V 1.189379 2.470829 114 V 1.204062 2.547917 115 V 1.251298 2.394836 116 V 1.264443 2.522740 117 V 1.367271 2.620179 118 V 1.370432 2.851948 119 V 1.398344 2.557562 120 V 1.427155 2.655777 121 V 1.432168 2.569784 122 V 1.438607 2.643352 123 V 1.475733 2.604469 124 V 1.492054 2.727513 125 V 1.526436 2.731791 126 V 1.585307 2.729159 127 V 1.639972 2.848224 128 V 1.661074 2.867753 129 V 1.720401 2.847913 130 V 1.723417 2.955698 131 V 1.758448 2.889986 132 V 1.770896 3.084122 133 V 1.794201 3.089679 134 V 1.859996 3.080300 135 V 1.877739 3.223167 136 V 1.885291 3.368957 137 V 1.908434 3.243745 138 V 1.935589 3.247648 139 V 1.958243 3.420395 140 V 1.976491 3.549540 141 V 1.978280 3.713292 142 V 1.981006 3.536580 143 V 2.000548 3.502646 144 V 2.019344 3.666136 145 V 2.041528 3.521297 146 V 2.088855 3.490860 147 V 2.120259 3.689688 148 V 2.140781 3.517673 149 V 2.160263 3.640895 150 V 2.230029 3.505800 151 V 2.254890 3.549560 152 V 2.262094 3.557702 153 V 2.279789 3.600079 154 V 2.291936 3.680200 155 V 2.309524 3.817470 156 V 2.318515 3.601861 157 V 2.371179 3.779063 158 V 2.401492 3.844873 159 V 2.434363 3.875187 160 V 2.448045 3.771081 161 V 2.451423 3.854445 162 V 2.484060 3.927442 163 V 2.522272 3.909364 164 V 2.545401 4.007244 165 V 2.598869 4.362493 166 V 2.627360 4.427674 167 V 2.645162 4.262089 168 V 2.675715 4.223321 169 V 2.692961 4.304410 170 V 2.694418 4.369138 171 V 2.736161 4.291609 172 V 2.765833 4.302919 173 V 2.803848 4.577472 174 V 2.866822 4.485871 175 V 2.879869 4.651798 176 V 2.944551 4.768069 177 V 3.105787 4.916534 178 V 3.131139 4.838644 179 V 4.006178 10.862382 180 V 4.105673 10.794414 181 V 4.127679 10.147676 182 V 4.252013 10.394784 183 V 4.268109 10.249959 184 V 4.362041 10.479332 185 V 4.370215 10.258817 186 V 4.448551 10.340455 187 V 4.489379 10.367803 188 V 4.649642 10.705346 189 V 4.874503 11.552502 Total kinetic energy from orbitals= 4.958562910175D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RB3LYP|6-31G(d)|C9H12O2|AR3015|15-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,2.4318441084,0.0002033339,0.3346913496|C,0.7398174412,-0.694596351 8,-0.9980999249|C,0.7397293549,0.6946210212,-0.9981763106|H,3.50847096 79,0.0002766413,0.119098301|H,0.459959306,-1.3445828391,-1.8103264963| H,0.4597296459,1.3445040875,-1.8104343119|H,2.2649760408,0.0002448284, 1.4206046207|O,1.8230336653,1.1481250898,-0.2491804094|O,1.8232086114, -1.1478631306,-0.2490713804|C,-2.1184542298,0.7036765195,-0.6571083338 |C,-2.1183239739,-0.7040794299,-0.657051016|C,-1.1759318356,-1.3646019 031,0.1164691995|C,-0.7295024566,-0.7790569339,1.4406337388|C,-0.72962 06577,0.7791013544,1.4405606529|C,-1.1762070999,1.3644492488,0.1163661 764|H,-2.6840623391,1.2441056735,-1.4136918796|H,-2.6838290942,-1.2446 7645,-1.4135909077|H,-1.0735251801,-2.4447653503,0.022495995|H,-1.4191 058745,-1.1418878368,2.2154650191|H,-1.4192322116,1.1419000432,2.21540 07079|H,-1.0739863874,2.4446204257,0.0222821874|H,0.2532140001,1.18361 0705,1.7062963497|H,0.2533781983,-1.1833897469,1.7064646727||Version=E M64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=6.663e-009|RMSF=1.452e-0 05|Dipole=0.1114278,0.0000165,-0.1023566|Quadrupole=-1.0451782,-1.3285 496,2.3737278,0.0001212,2.0470694,0.0003107|PG=C01 [X(C9H12O2)]||@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 17 minutes 27.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 15:00:36 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\exo_TS_TS_B3blah.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4318441084,0.0002033339,0.3346913496 C,0,0.7398174412,-0.6945963518,-0.9980999249 C,0,0.7397293549,0.6946210212,-0.9981763106 H,0,3.5084709679,0.0002766413,0.119098301 H,0,0.459959306,-1.3445828391,-1.8103264963 H,0,0.4597296459,1.3445040875,-1.8104343119 H,0,2.2649760408,0.0002448284,1.4206046207 O,0,1.8230336653,1.1481250898,-0.2491804094 O,0,1.8232086114,-1.1478631306,-0.2490713804 C,0,-2.1184542298,0.7036765195,-0.6571083338 C,0,-2.1183239739,-0.7040794299,-0.657051016 C,0,-1.1759318356,-1.3646019031,0.1164691995 C,0,-0.7295024566,-0.7790569339,1.4406337388 C,0,-0.7296206577,0.7791013544,1.4405606529 C,0,-1.1762070999,1.3644492488,0.1163661764 H,0,-2.6840623391,1.2441056735,-1.4136918796 H,0,-2.6838290942,-1.24467645,-1.4135909077 H,0,-1.0735251801,-2.4447653503,0.022495995 H,0,-1.4191058745,-1.1418878368,2.2154650191 H,0,-1.4192322116,1.1419000432,2.2154007079 H,0,-1.0739863874,2.4446204257,0.0222821874 H,0,0.2532140001,1.183610705,1.7062963497 H,0,0.2533781983,-1.1833897469,1.7064646727 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4245 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4245 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.3154 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3155 calculate D2E/DX2 analytically ! ! R12 R(7,22) 2.3514 calculate D2E/DX2 analytically ! ! R13 R(7,23) 2.3514 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4078 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3866 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5151 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0891 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5151 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0597 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7871 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7872 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8874 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.8877 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3902 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.107 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.995 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 106.8183 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2773 calculate D2E/DX2 analytically ! ! A11 A(5,2,12) 88.4758 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 106.8887 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1085 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9959 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 106.8162 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2783 calculate D2E/DX2 analytically ! ! A17 A(6,3,15) 88.4729 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 106.8883 calculate D2E/DX2 analytically ! ! A19 A(1,7,22) 104.4806 calculate D2E/DX2 analytically ! ! A20 A(1,7,23) 104.4818 calculate D2E/DX2 analytically ! ! A21 A(22,7,23) 60.4387 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8829 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8831 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 118.4538 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 119.7791 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 120.2859 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 118.4531 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 119.7792 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 120.2862 calculate D2E/DX2 analytically ! ! A30 A(2,12,11) 98.9717 calculate D2E/DX2 analytically ! ! A31 A(2,12,13) 93.7314 calculate D2E/DX2 analytically ! ! A32 A(2,12,18) 99.6519 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.2449 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.2243 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 115.532 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.731 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 107.6817 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 109.4986 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 109.2788 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 111.6633 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.6678 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.7309 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 109.2787 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 111.6634 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 107.6822 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 109.4983 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.6676 calculate D2E/DX2 analytically ! ! A48 A(3,15,10) 98.97 calculate D2E/DX2 analytically ! ! A49 A(3,15,14) 93.7288 calculate D2E/DX2 analytically ! ! A50 A(3,15,21) 99.6522 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.246 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 119.2246 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 115.5324 calculate D2E/DX2 analytically ! ! A54 A(7,22,14) 123.5213 calculate D2E/DX2 analytically ! ! A55 A(7,23,13) 123.52 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,22) 148.6791 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,23) -148.6796 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,22) 27.6592 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,23) 90.3005 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,22) -90.3006 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,23) -27.6593 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 128.3537 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -110.4625 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) 9.0343 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -128.3544 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 110.4615 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) -9.0351 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0046 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) -143.6737 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,15) 101.1753 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) 143.677 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) -0.0013 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,15) -115.1523 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,6) -101.171 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,8) 115.1507 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,15) -0.0003 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) 5.6441 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) 154.4272 calculate D2E/DX2 analytically ! ! D24 D(12,2,9,1) -109.4625 calculate D2E/DX2 analytically ! ! D25 D(3,2,12,11) 56.523 calculate D2E/DX2 analytically ! ! D26 D(3,2,12,13) -64.8975 calculate D2E/DX2 analytically ! ! D27 D(3,2,12,18) 178.4086 calculate D2E/DX2 analytically ! ! D28 D(5,2,12,11) -71.9718 calculate D2E/DX2 analytically ! ! D29 D(5,2,12,13) 166.6077 calculate D2E/DX2 analytically ! ! D30 D(5,2,12,18) 49.9138 calculate D2E/DX2 analytically ! ! D31 D(9,2,12,11) 173.0825 calculate D2E/DX2 analytically ! ! D32 D(9,2,12,13) 51.662 calculate D2E/DX2 analytically ! ! D33 D(9,2,12,18) -65.0319 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) -5.642 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) -154.4303 calculate D2E/DX2 analytically ! ! D36 D(15,3,8,1) 109.4624 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,10) -56.5222 calculate D2E/DX2 analytically ! ! D38 D(2,3,15,14) 64.8986 calculate D2E/DX2 analytically ! ! D39 D(2,3,15,21) -178.4076 calculate D2E/DX2 analytically ! ! D40 D(6,3,15,10) 71.9728 calculate D2E/DX2 analytically ! ! D41 D(6,3,15,14) -166.6065 calculate D2E/DX2 analytically ! ! D42 D(6,3,15,21) -49.9127 calculate D2E/DX2 analytically ! ! D43 D(8,3,15,10) -173.0815 calculate D2E/DX2 analytically ! ! D44 D(8,3,15,14) -51.6607 calculate D2E/DX2 analytically ! ! D45 D(8,3,15,21) 65.0331 calculate D2E/DX2 analytically ! ! D46 D(1,7,22,14) 72.5845 calculate D2E/DX2 analytically ! ! D47 D(23,7,22,14) -26.0685 calculate D2E/DX2 analytically ! ! D48 D(1,7,23,13) -72.5803 calculate D2E/DX2 analytically ! ! D49 D(22,7,23,13) 26.0706 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.001 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) -166.1605 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) 166.1597 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) 0.0002 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,3) 65.2475 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) -34.4388 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) 171.6753 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,3) -100.8408 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) 159.473 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) 5.5871 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,2) -65.2485 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) 34.4417 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) -171.677 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,2) 100.8386 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) -159.4712 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) -5.5899 calculate D2E/DX2 analytically ! ! D66 D(2,12,13,14) 70.0209 calculate D2E/DX2 analytically ! ! D67 D(2,12,13,19) -169.3637 calculate D2E/DX2 analytically ! ! D68 D(2,12,13,23) -54.9341 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -32.6252 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 87.9901 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -157.5802 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) 172.5746 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -66.81 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 47.6196 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.003 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 119.7001 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -123.7627 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -119.6936 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0035 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.5407 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 123.769 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.5339 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) 0.0033 calculate D2E/DX2 analytically ! ! D84 D(12,13,23,7) 101.4518 calculate D2E/DX2 analytically ! ! D85 D(14,13,23,7) -24.1194 calculate D2E/DX2 analytically ! ! D86 D(19,13,23,7) -142.8293 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,3) -70.0227 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) 32.62 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) -172.5754 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,3) 169.3618 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -87.9956 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 66.809 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,3) 54.9322 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 157.5749 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -47.6206 calculate D2E/DX2 analytically ! ! D96 D(13,14,22,7) 24.1146 calculate D2E/DX2 analytically ! ! D97 D(15,14,22,7) -101.4563 calculate D2E/DX2 analytically ! ! D98 D(20,14,22,7) 142.8244 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 2.431844 0.000203 0.334691 2 6 0 0.739817 -0.694596 -0.998100 3 6 0 0.739729 0.694621 -0.998176 4 1 0 3.508471 0.000277 0.119098 5 1 0 0.459959 -1.344583 -1.810326 6 1 0 0.459730 1.344504 -1.810434 7 1 0 2.264976 0.000245 1.420605 8 8 0 1.823034 1.148125 -0.249180 9 8 0 1.823209 -1.147863 -0.249071 10 6 0 -2.118454 0.703677 -0.657108 11 6 0 -2.118324 -0.704079 -0.657051 12 6 0 -1.175932 -1.364602 0.116469 13 6 0 -0.729502 -0.779057 1.440634 14 6 0 -0.729621 0.779101 1.440561 15 6 0 -1.176207 1.364449 0.116366 16 1 0 -2.684062 1.244106 -1.413692 17 1 0 -2.683829 -1.244676 -1.413591 18 1 0 -1.073525 -2.444765 0.022496 19 1 0 -1.419106 -1.141888 2.215465 20 1 0 -1.419232 1.141900 2.215401 21 1 0 -1.073986 2.444620 0.022282 22 1 0 0.253214 1.183611 1.706296 23 1 0 0.253378 -1.183390 1.706465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263191 0.000000 3 C 2.263185 1.389217 0.000000 4 H 1.098001 3.065358 3.065346 0.000000 5 H 3.209031 1.077272 2.212738 3.850292 0.000000 6 H 3.209041 2.212751 1.077270 3.850307 2.689087 7 H 1.098659 2.942625 2.942624 1.800055 3.937710 8 O 1.424528 2.264919 1.392914 2.072169 3.241719 9 O 1.424525 1.392922 2.264914 2.072169 2.081986 10 C 4.709963 3.200181 2.878476 5.723596 3.489054 11 C 4.709947 2.878433 3.200187 5.723578 2.896176 12 C 3.863465 2.315441 3.025325 4.879194 2.527663 13 C 3.438672 2.848413 3.205957 4.507132 3.507618 14 C 3.438675 3.205947 2.848432 4.507133 4.061207 15 C 3.863530 3.025368 2.315532 4.879260 3.705137 16 H 5.547669 3.956543 3.492411 6.499540 4.091882 17 H 5.547642 3.492360 3.956538 6.499510 3.170297 18 H 4.285201 2.718992 3.766352 5.194444 2.630820 19 H 4.435256 3.897181 4.284953 5.475428 4.447355 20 H 4.435237 4.284950 3.897211 5.475404 5.091212 21 H 4.285280 3.766397 2.719080 5.194526 4.479900 22 H 2.833405 3.328394 2.791054 3.810010 4.336028 23 H 2.833438 2.791095 3.328445 3.810043 3.526539 6 7 8 9 10 6 H 0.000000 7 H 3.937710 0.000000 8 O 2.081989 2.073915 0.000000 9 O 3.241732 2.073916 2.295988 0.000000 10 C 2.896179 4.901650 3.987388 4.373945 0.000000 11 C 3.489033 4.901637 4.373936 3.987364 1.407756 12 C 3.705078 3.924719 3.929541 3.029099 2.400947 13 C 4.061186 3.094287 3.617312 3.083416 2.920309 14 C 3.507592 3.094289 3.083415 3.617317 2.516895 15 C 2.527696 3.924772 3.029169 3.929600 1.386619 16 H 3.170317 5.837243 4.656094 5.233865 1.088299 17 H 4.091858 5.837222 5.233848 4.656057 2.165178 18 H 4.479851 4.367880 4.623064 3.185400 3.386211 19 H 5.091172 3.938112 4.672270 4.072662 3.485237 20 H 4.447347 3.938079 4.072651 4.672265 2.988689 21 H 2.630854 4.367945 3.185485 4.623128 2.140881 22 H 3.526461 2.351417 2.507884 3.424050 3.382429 23 H 4.336059 2.351432 3.424081 2.507938 3.843577 11 12 13 14 15 11 C 0.000000 12 C 1.386624 0.000000 13 C 2.516889 1.515115 0.000000 14 C 2.920325 2.558882 1.558158 0.000000 15 C 2.400952 2.729051 2.558876 1.515111 0.000000 16 H 2.165177 3.379527 4.007576 3.490391 2.151555 17 H 1.088299 2.151562 3.490386 4.007591 3.379531 18 H 2.140882 1.089069 2.214509 3.538714 3.811754 19 H 2.988634 2.124740 1.098892 2.183132 3.278253 20 H 3.485305 3.278301 2.183132 1.098892 2.124744 21 H 3.386214 3.811750 3.538712 2.214510 1.089069 22 H 3.843563 3.326168 2.210966 1.095540 2.145653 23 H 3.382442 2.145659 1.095539 2.210964 3.326201 16 17 18 19 20 16 H 0.000000 17 H 2.488782 0.000000 18 H 4.273668 2.468935 0.000000 19 H 4.523700 3.844494 2.574107 0.000000 20 H 3.844549 4.523774 4.218117 2.283788 0.000000 21 H 2.468927 4.273668 4.889386 4.218080 2.574110 22 H 4.285508 4.925089 4.214325 2.909270 1.748715 23 H 4.925106 4.285521 2.487467 1.748716 2.909229 21 22 23 21 H 0.000000 22 H 2.487471 0.000000 23 H 4.214359 2.367000 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404460 -0.000025 0.418534 2 6 0 -0.758506 0.694642 -0.970820 3 6 0 -0.758518 -0.694576 -0.970882 4 1 0 -3.487773 -0.000025 0.239537 5 1 0 -0.506277 1.344600 -1.792069 6 1 0 -0.506240 -1.344486 -1.792151 7 1 0 -2.200902 -0.000067 1.498171 8 8 0 -1.815859 -1.147996 -0.185612 9 8 0 -1.815869 1.147993 -0.185526 10 6 0 2.109579 -0.703829 -0.726833 11 6 0 2.109549 0.703927 -0.726789 12 6 0 1.193948 1.364523 0.078203 13 6 0 0.792591 0.779023 1.416738 14 6 0 0.792598 -0.779135 1.416681 15 6 0 1.194028 -1.364528 0.078125 16 1 0 2.649194 -1.244306 -1.502136 17 1 0 2.649139 1.244476 -1.502058 18 1 0 1.088493 2.444693 -0.012260 19 1 0 1.508073 1.141813 2.167760 20 1 0 1.508037 -1.141975 2.167719 21 1 0 1.088603 -2.444693 -0.012429 22 1 0 -0.180699 -1.183572 1.715563 23 1 0 -0.180691 1.183428 1.715708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100529 1.0126946 0.9486288 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.543771250433 -0.000047492714 0.790915142266 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 -4.543771250433 -0.000047492714 0.790915142266 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 -4.543771250433 -0.000047492714 0.790915142266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.543771250433 -0.000047492714 0.790915142266 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.433367781398 1.312682863637 -1.834583446956 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.433367781398 1.312682863637 -1.834583446956 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.433367781398 1.312682863637 -1.834583446956 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.433367781398 1.312682863637 -1.834583446956 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.433390444252 -1.312557517043 -1.834700750044 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.433390444252 -1.312557517043 -1.834700750044 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.433390444252 -1.312557517043 -1.834700750044 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.433390444252 -1.312557517043 -1.834700750044 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -6.590934914491 -0.000046634794 0.452658873831 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -6.590934914491 -0.000046634794 0.452658873831 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.956725711072 2.540926613206 -3.386519014858 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.956725711072 2.540926613206 -3.386519014858 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.956655297074 -2.540711245222 -3.386674236429 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 -0.956655297074 -2.540711245222 -3.386674236429 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.159101101761 -0.000127550927 2.831133743708 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.159101101761 -0.000127550927 2.831133743708 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.431476064042 -2.169397433661 -0.350756178036 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 O8 Shell 22 SP 3 bf 55 - 58 -3.431476064042 -2.169397433661 -0.350756178036 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 O8 Shell 23 SP 1 bf 59 - 62 -3.431476064042 -2.169397433661 -0.350756178036 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.431476064042 -2.169397433661 -0.350756178036 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.431495169138 2.169391521478 -0.350592942560 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 O9 Shell 26 SP 3 bf 70 - 73 -3.431495169138 2.169391521478 -0.350592942560 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 O9 Shell 27 SP 1 bf 74 - 77 -3.431495169138 2.169391521478 -0.350592942560 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.431495169138 2.169391521478 -0.350592942560 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.986526436697 -1.330044358520 -1.373515850762 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 3.986526436697 -1.330044358520 -1.373515850762 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 3.986526436697 -1.330044358520 -1.373515850762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.986526436697 -1.330044358520 -1.373515850762 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.986470692827 1.330228859521 -1.373432295557 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 C11 Shell 34 SP 3 bf 100 - 103 3.986470692827 1.330228859521 -1.373432295557 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 C11 Shell 35 SP 1 bf 104 - 107 3.986470692827 1.330228859521 -1.373432295557 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.986470692827 1.330228859521 -1.373432295557 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 2.256235267603 2.578575692543 0.147783089767 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 C12 Shell 38 SP 3 bf 115 - 118 2.256235267603 2.578575692543 0.147783089767 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 C12 Shell 39 SP 1 bf 119 - 122 2.256235267603 2.578575692543 0.147783089767 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 2.256235267603 2.578575692543 0.147783089767 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 1.497780769584 1.472140669726 2.677247724965 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 1.497780769584 1.472140669726 2.677247724965 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 1.497780769584 1.472140669726 2.677247724965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 1.497780769584 1.472140669726 2.677247724965 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.497792801560 -1.472351776565 2.677138690808 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 1.497792801560 -1.472351776565 2.677138690808 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 1.497792801560 -1.472351776565 2.677138690808 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.497792801560 -1.472351776565 2.677138690808 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 2.256386821212 -2.578583612803 0.147634937995 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 50 SP 3 bf 160 - 163 2.256386821212 -2.578583612803 0.147634937995 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 51 SP 1 bf 164 - 167 2.256386821212 -2.578583612803 0.147634937995 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 2.256386821212 -2.578583612803 0.147634937995 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 5.006252046581 -2.351397174872 -2.838626422244 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 5.006252046581 -2.351397174872 -2.838626422244 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 5.006147874327 2.351719464020 -2.838479196026 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 5.006147874327 2.351719464020 -2.838479196026 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 2.056953158713 4.619800646641 -0.023168254489 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 2.056953158713 4.619800646641 -0.023168254489 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 2.849844365020 2.157714500301 4.096471844805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 2.849844365020 2.157714500301 4.096471844805 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 2.849776145002 -2.158019145712 4.096395890568 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 2.849776145002 -2.158019145712 4.096395890568 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.057162454588 -4.619799470214 -0.023486844827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.057162454588 -4.619799470214 -0.023486844827 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.341471718458 -2.236627647899 3.241945129832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.341471718458 -2.236627647899 3.241945129832 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -0.341457316340 2.236354976259 3.242217996008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -0.341457316340 2.236354976259 3.242217996008 0.1612777588D+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 650.5227556017 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 2\exo_TS_TS_B3blah.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) = -500.488668969 A.U. after 1 cycles NFock= 1 Conv=0.31D-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 8.75D+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 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.31D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.07D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44356 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44804 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37022 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00011 0.00033 0.04864 -0.00058 0.00000 3 2PX 0.00005 0.00015 0.00077 0.00008 0.00000 4 2PY -0.00040 0.00013 0.00000 0.00000 -0.00008 5 2PZ -0.00007 -0.00020 -0.00066 -0.00010 0.00000 6 3S -0.00091 -0.00271 -0.01350 0.00274 0.00000 7 3PX -0.00014 -0.00040 -0.00060 0.00136 0.00000 8 3PY 0.00108 -0.00036 0.00000 0.00000 -0.00025 9 3PZ 0.00018 0.00055 -0.00001 -0.00099 0.00000 10 4XX 0.00003 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00012 0.00037 -0.00875 0.00003 0.00000 12 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00013 0.00004 0.00000 0.00000 0.00002 14 4XZ -0.00003 -0.00009 -0.00006 -0.00025 0.00000 15 4YZ 0.00016 -0.00005 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.70203 0.70237 17 2S -0.00008 0.00030 -0.00038 0.03460 0.03560 18 2PX 0.00015 -0.00022 -0.00006 -0.00041 -0.00036 19 2PY -0.00005 0.00014 0.00014 0.00024 -0.00010 20 2PZ -0.00012 0.00017 0.00002 0.00060 0.00067 21 3S 0.00124 -0.00188 0.00089 -0.00716 -0.01899 22 3PX -0.00081 0.00075 -0.00066 -0.00005 0.00024 23 3PY 0.00024 -0.00060 -0.00057 -0.00047 0.00480 24 3PZ 0.00077 -0.00059 0.00080 -0.00080 -0.00264 25 4XX -0.00008 0.00009 0.00007 -0.00639 -0.00611 26 4YY -0.00014 0.00004 -0.00003 -0.00645 -0.00589 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2S 0.00004 0.00013 0.00240 0.00015 0.00000 48 5 H 1S 0.00000 0.00012 0.00006 -0.00026 -0.00012 49 2S 0.00009 0.00008 0.00039 0.00139 0.00070 50 6 H 1S 0.00007 0.00009 0.00006 -0.00026 0.00012 51 2S -0.00002 0.00012 0.00039 0.00139 -0.00070 52 7 H 1S 0.00004 0.00011 -0.00007 -0.00013 0.00000 53 2S 0.00005 0.00016 0.00276 -0.00005 0.00000 54 8 O 1S 0.88866 0.44242 -0.00007 -0.00003 0.00014 55 2S 0.02301 0.01153 0.00001 0.00009 0.00035 56 2PX 0.00023 0.00012 0.00009 -0.00008 0.00006 57 2PY 0.00080 0.00037 0.00000 0.00004 0.00003 58 2PZ -0.00009 -0.00003 -0.00006 0.00006 -0.00002 59 3S 0.01190 0.00571 0.00114 0.00000 -0.00351 60 3PX 0.00037 0.00006 -0.00053 0.00028 -0.00045 61 3PY 0.00030 0.00025 -0.00039 -0.00072 -0.00031 62 3PZ -0.00014 -0.00006 0.00039 -0.00014 -0.00008 63 4XX -0.00737 -0.00364 -0.00010 -0.00015 0.00038 64 4YY -0.00741 -0.00374 -0.00050 -0.00004 0.00038 65 4ZZ -0.00737 -0.00365 -0.00002 -0.00008 0.00034 66 4XY 0.00001 0.00000 0.00016 -0.00009 0.00017 67 4XZ 0.00003 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7 3PX 0.24757 8 3PY 0.09851 9 3PZ 0.23709 10 4XX 0.01406 11 4YY 0.00334 12 4ZZ 0.01373 13 4XY 0.01769 14 4XZ 0.00681 15 4YZ 0.01935 16 2 C 1S 1.99219 17 2S 0.70394 18 2PX 0.59316 19 2PY 0.75709 20 2PZ 0.65429 21 3S 0.49499 22 3PX 0.25387 23 3PY 0.17399 24 3PZ 0.26760 25 4XX -0.00743 26 4YY 0.00526 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59317 34 2PY 0.75708 35 2PZ 0.65430 36 3S 0.49498 37 3PX 0.25387 38 3PY 0.17399 39 3PZ 0.26760 40 4XX -0.00743 41 4YY 0.00526 42 4ZZ -0.00002 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.54013 47 2S 0.30934 48 5 H 1S 0.52971 49 2S 0.30213 50 6 H 1S 0.52971 51 2S 0.30213 52 7 H 1S 0.54160 53 2S 0.31780 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93692 57 2PY 0.96353 58 2PZ 1.01239 59 3S 1.00629 60 3PX 0.52120 61 3PY 0.55962 62 3PZ 0.56884 63 4XX 0.00128 64 4YY -0.00122 65 4ZZ -0.00485 66 4XY 0.00766 67 4XZ 0.00371 68 4YZ 0.00695 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93692 72 2PY 0.96352 73 2PZ 1.01241 74 3S 1.00629 75 3PX 0.52120 76 3PY 0.55961 77 3PZ 0.56886 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00485 81 4XY 0.00766 82 4XZ 0.00371 83 4YZ 0.00695 84 10 C 1S 1.99191 85 2S 0.70501 86 2PX 0.64893 87 2PY 0.74795 88 2PZ 0.68316 89 3S 0.50003 90 3PX 0.32199 91 3PY 0.20203 92 3PZ 0.30108 93 4XX -0.01176 94 4YY 0.00155 95 4ZZ -0.00527 96 4XY 0.00869 97 4XZ 0.00540 98 4YZ 0.00997 99 11 C 1S 1.99191 100 2S 0.70501 101 2PX 0.64894 102 2PY 0.74795 103 2PZ 0.68316 104 3S 0.50003 105 3PX 0.32198 106 3PY 0.20204 107 3PZ 0.30108 108 4XX -0.01176 109 4YY 0.00155 110 4ZZ -0.00527 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99262 115 2S 0.70383 116 2PX 0.61234 117 2PY 0.72535 118 2PZ 0.68246 119 3S 0.59622 120 3PX 0.32769 121 3PY 0.24311 122 3PZ 0.25792 123 4XX -0.01515 124 4YY 0.01157 125 4ZZ -0.00535 126 4XY 0.00395 127 4XZ 0.00662 128 4YZ 0.00631 129 13 C 1S 1.99220 130 2S 0.68132 131 2PX 0.72499 132 2PY 0.68461 133 2PZ 0.69614 134 3S 0.58932 135 3PX 0.33283 136 3PY 0.27010 137 3PZ 0.28726 138 4XX 0.00505 139 4YY -0.00217 140 4ZZ -0.00062 141 4XY 0.00716 142 4XZ 0.00969 143 4YZ 0.00762 144 14 C 1S 1.99220 145 2S 0.68132 146 2PX 0.72499 147 2PY 0.68461 148 2PZ 0.69614 149 3S 0.58933 150 3PX 0.33283 151 3PY 0.27010 152 3PZ 0.28726 153 4XX 0.00505 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00716 157 4XZ 0.00969 158 4YZ 0.00762 159 15 C 1S 1.99262 160 2S 0.70383 161 2PX 0.61234 162 2PY 0.72535 163 2PZ 0.68247 164 3S 0.59621 165 3PX 0.32770 166 3PY 0.24311 167 3PZ 0.25793 168 4XX -0.01515 169 4YY 0.01157 170 4ZZ -0.00535 171 4XY 0.00395 172 4XZ 0.00662 173 4YZ 0.00631 174 16 H 1S 0.53307 175 2S 0.35110 176 17 H 1S 0.53307 177 2S 0.35110 178 18 H 1S 0.53359 179 2S 0.34361 180 19 H 1S 0.52953 181 2S 0.32409 182 20 H 1S 0.52953 183 2S 0.32409 184 21 H 1S 0.53359 185 2S 0.34361 186 22 H 1S 0.53199 187 2S 0.32148 188 23 H 1S 0.53199 189 2S 0.32149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669088 -0.058171 -0.058170 0.366200 0.005648 0.005648 2 C -0.058171 4.923716 0.490185 0.003981 0.381023 -0.042181 3 C -0.058170 0.490185 4.923707 0.003980 -0.042181 0.381023 4 H 0.366200 0.003981 0.003980 0.618341 0.000082 0.000082 5 H 0.005648 0.381023 -0.042181 0.000082 0.540726 -0.000192 6 H 0.005648 -0.042181 0.381023 0.000082 -0.000192 0.540720 7 H 0.360629 0.004884 0.004885 -0.072749 -0.000394 -0.000394 8 O 0.255632 -0.039161 0.230631 -0.035478 0.002500 -0.036733 9 O 0.255636 0.230627 -0.039161 -0.035478 -0.036734 0.002500 10 C -0.000126 -0.022837 -0.016897 0.000006 0.002108 -0.004215 11 C -0.000126 -0.016906 -0.022840 0.000006 -0.004215 0.002108 12 C 0.000261 0.109706 -0.006325 -0.000074 -0.018643 0.001041 13 C -0.000444 -0.004125 -0.014420 0.000065 0.000462 0.000286 14 C -0.000445 -0.014419 -0.004122 0.000065 0.000286 0.000462 15 C 0.000261 -0.006324 0.109696 -0.000074 0.001042 -0.018638 16 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 17 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 18 H -0.000038 -0.008908 0.001100 0.000000 -0.000380 -0.000034 19 H -0.000014 0.002065 0.000341 -0.000002 -0.000059 0.000003 20 H -0.000014 0.000341 0.002064 -0.000002 0.000003 -0.000059 21 H -0.000038 0.001100 -0.008906 0.000000 -0.000034 -0.000380 22 H -0.000290 0.000554 -0.010502 0.000258 -0.000050 0.000522 23 H -0.000290 -0.010500 0.000554 0.000258 0.000522 -0.000050 7 8 9 10 11 12 1 C 0.360629 0.255632 0.255636 -0.000126 -0.000126 0.000261 2 C 0.004884 -0.039161 0.230627 -0.022837 -0.016906 0.109706 3 C 0.004885 0.230631 -0.039161 -0.016897 -0.022840 -0.006325 4 H -0.072749 -0.035478 -0.035478 0.000006 0.000006 -0.000074 5 H -0.000394 0.002500 -0.036734 0.002108 -0.004215 -0.018643 6 H -0.000394 -0.036733 0.002500 -0.004215 0.002108 0.001041 7 H 0.665396 -0.050903 -0.050903 -0.000061 -0.000061 0.000713 8 O -0.050903 8.190593 -0.042474 0.000580 0.000474 -0.000388 9 O -0.050903 -0.042474 8.190601 0.000474 0.000580 -0.010801 10 C -0.000061 0.000580 0.000474 4.906260 0.509960 -0.043949 11 C -0.000061 0.000474 0.000580 0.509960 4.906288 0.553363 12 C 0.000713 -0.000388 -0.010801 -0.043949 0.553363 4.999299 13 C 0.000522 0.000320 -0.004491 -0.031229 -0.023523 0.374482 14 C 0.000522 -0.004493 0.000320 -0.023525 -0.031229 -0.033026 15 C 0.000713 -0.010800 -0.000388 0.553378 -0.043951 -0.022705 16 H 0.000000 -0.000014 0.000001 0.367131 -0.051750 0.006076 17 H 0.000000 0.000001 -0.000014 -0.051749 0.367132 -0.052127 18 H 0.000009 -0.000011 0.000524 0.007379 -0.042416 0.361915 19 H 0.000088 -0.000028 0.000029 0.001689 -0.005867 -0.039440 20 H 0.000088 0.000029 -0.000028 -0.005866 0.001688 0.002384 21 H 0.000009 0.000524 -0.000011 -0.042416 0.007379 0.000137 22 H -0.001799 0.013072 0.000123 0.003494 0.001073 0.001388 23 H -0.001798 0.000123 0.013070 0.001073 0.003494 -0.033808 13 14 15 16 17 18 1 C -0.000444 -0.000445 0.000261 0.000000 0.000000 -0.000038 2 C -0.004125 -0.014419 -0.006324 -0.000074 0.000631 -0.008908 3 C -0.014420 -0.004122 0.109696 0.000631 -0.000074 0.001100 4 H 0.000065 0.000065 -0.000074 0.000000 0.000000 0.000000 5 H 0.000462 0.000286 0.001042 0.000020 0.000298 -0.000380 6 H 0.000286 0.000462 -0.018638 0.000298 0.000020 -0.000034 7 H 0.000522 0.000522 0.000713 0.000000 0.000000 0.000009 8 O 0.000320 -0.004493 -0.010800 -0.000014 0.000001 -0.000011 9 O -0.004491 0.000320 -0.000388 0.000001 -0.000014 0.000524 10 C -0.031229 -0.023525 0.553378 0.367131 -0.051749 0.007379 11 C -0.023523 -0.031229 -0.043951 -0.051750 0.367132 -0.042416 12 C 0.374482 -0.033026 -0.022705 0.006076 -0.052127 0.361915 13 C 5.060548 0.333676 -0.033027 -0.000156 0.005698 -0.051197 14 C 0.333676 5.060548 0.374484 0.005698 -0.000156 0.005215 15 C -0.033027 0.374484 4.999285 -0.052127 0.006076 0.000137 16 H -0.000156 0.005698 -0.052127 0.624217 -0.007408 -0.000145 17 H 0.005698 -0.000156 0.006076 -0.007408 0.624216 -0.007993 18 H -0.051197 0.005215 0.000137 -0.000145 -0.007993 0.613630 19 H 0.375827 -0.034063 0.002384 -0.000001 -0.000050 -0.000656 20 H -0.034063 0.375828 -0.039440 -0.000050 -0.000001 -0.000112 21 H 0.005215 -0.051198 0.361915 -0.007994 -0.000145 -0.000004 22 H -0.027673 0.352750 -0.033808 -0.000199 0.000017 -0.000156 23 H 0.352752 -0.027674 0.001389 0.000017 -0.000199 -0.000666 19 20 21 22 23 1 C -0.000014 -0.000014 -0.000038 -0.000290 -0.000290 2 C 0.002065 0.000341 0.001100 0.000554 -0.010500 3 C 0.000341 0.002064 -0.008906 -0.010502 0.000554 4 H -0.000002 -0.000002 0.000000 0.000258 0.000258 5 H -0.000059 0.000003 -0.000034 -0.000050 0.000522 6 H 0.000003 -0.000059 -0.000380 0.000522 -0.000050 7 H 0.000088 0.000088 0.000009 -0.001799 -0.001798 8 O -0.000028 0.000029 0.000524 0.013072 0.000123 9 O 0.000029 -0.000028 -0.000011 0.000123 0.013070 10 C 0.001689 -0.005866 -0.042416 0.003494 0.001073 11 C -0.005867 0.001688 0.007379 0.001073 0.003494 12 C -0.039440 0.002384 0.000137 0.001388 -0.033808 13 C 0.375827 -0.034063 0.005215 -0.027673 0.352752 14 C -0.034063 0.375828 -0.051198 0.352750 -0.027674 15 C 0.002384 -0.039440 0.361915 -0.033808 0.001389 16 H -0.000001 -0.000050 -0.007994 -0.000199 0.000017 17 H -0.000050 -0.000001 -0.000145 0.000017 -0.000199 18 H -0.000656 -0.000112 -0.000004 -0.000156 -0.000666 19 H 0.602106 -0.012450 -0.000112 0.004406 -0.042572 20 H -0.012450 0.602107 -0.000656 -0.042573 0.004405 21 H -0.000112 -0.000656 0.613630 -0.000666 -0.000156 22 H 0.004406 -0.042573 -0.000666 0.605944 -0.012410 23 H -0.042572 0.004405 -0.000156 -0.012410 0.605942 Mulliken charges: 1 1 C 0.199161 2 C 0.074794 3 C 0.074800 4 H 0.150533 5 H 0.168162 6 H 0.168163 7 H 0.140604 8 O -0.473996 9 O -0.474002 10 C -0.110661 11 C -0.110661 12 C -0.149479 13 C -0.285501 14 C -0.285506 15 C -0.149476 16 H 0.115826 17 H 0.115826 18 H 0.122807 19 H 0.146377 20 H 0.146376 21 H 0.122806 22 H 0.146524 23 H 0.146523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490298 2 C 0.242956 3 C 0.242963 8 O -0.473996 9 O -0.474002 10 C 0.005165 11 C 0.005165 12 C -0.026672 13 C 0.007398 14 C 0.007394 15 C -0.026671 APT charges: 1 1 C 0.788442 2 C 0.345768 3 C 0.345791 4 H -0.078392 5 H 0.008121 6 H 0.008126 7 H -0.070682 8 O -0.678493 9 O -0.678468 10 C -0.099170 11 C -0.099213 12 C 0.123534 13 C 0.068952 14 C 0.068951 15 C 0.123508 16 H 0.001911 17 H 0.001913 18 H -0.027096 19 H -0.041901 20 H -0.041902 21 H -0.027097 22 H -0.021301 23 H -0.021302 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639368 2 C 0.353889 3 C 0.353917 8 O -0.678493 9 O -0.678468 10 C -0.097259 11 C -0.097300 12 C 0.096438 13 C 0.005749 14 C 0.005748 15 C 0.096411 Electronic spatial extent (au): = 1462.9367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0000 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0001 XZ= -2.5914 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0001 XZ= -2.5914 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3443 YYY= 0.0004 ZZZ= -4.5867 XYY= 4.5873 XXY= -0.0006 XXZ= 2.3255 XZZ= -4.2953 YZZ= -0.0002 YYZ= -4.6289 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3994 YYYY= -454.0308 ZZZZ= -400.8078 XXXY= 0.0012 XXXZ= -25.2342 YYYX= -0.0002 YYYZ= -0.0002 ZZZX= 1.4105 ZZZY= 0.0009 XXYY= -270.3239 XXZZ= -230.4654 YYZZ= -137.0200 XXYZ= -0.0009 YYXZ= -2.4751 ZZXY= -0.0002 N-N= 6.505227556017D+02 E-N=-2.466014076274D+03 KE= 4.958562902802D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176831 29.026290 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.890006 7 O -10.186413 15.884511 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107125 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895179 19 O -0.614510 1.756403 20 O -0.603977 1.457280 21 O -0.584675 1.408520 22 O -0.532357 1.336067 23 O -0.511507 1.178770 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573937 27 O -0.443555 1.142234 28 O -0.441062 1.574476 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719078 32 O -0.384144 1.292314 33 O -0.373262 1.574627 34 O -0.355250 2.367358 35 O -0.348812 1.413687 36 O -0.328576 1.796843 37 O -0.319424 1.469873 38 O -0.317079 1.391342 39 O -0.286252 1.368570 40 O -0.198000 1.279608 41 O -0.185602 1.798686 42 V -0.006976 1.479622 43 V 0.010181 1.673665 44 V 0.083769 0.939872 45 V 0.112318 0.984335 46 V 0.119120 1.771735 47 V 0.122465 1.841693 48 V 0.123158 1.000066 49 V 0.135169 1.073540 50 V 0.144246 1.535752 51 V 0.145263 1.041253 52 V 0.163925 1.653020 53 V 0.171448 1.388953 54 V 0.177644 1.367547 55 V 0.192704 1.270969 56 V 0.197720 2.353040 57 V 0.203004 1.219676 58 V 0.228814 1.314939 59 V 0.236115 1.143405 60 V 0.242695 1.411917 61 V 0.249130 1.439856 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752517 65 V 0.370111 2.525415 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477943 1.842596 69 V 0.491399 1.615899 70 V 0.508272 2.036059 71 V 0.523157 2.095908 72 V 0.546506 2.522759 73 V 0.547872 1.755642 74 V 0.548669 2.108020 75 V 0.568897 2.371416 76 V 0.579354 2.171802 77 V 0.607446 2.323651 78 V 0.613359 1.951015 79 V 0.618222 1.942364 80 V 0.636317 2.359069 81 V 0.663101 2.521632 82 V 0.678638 2.532029 83 V 0.712839 2.399733 84 V 0.722949 2.418595 85 V 0.740950 2.512554 86 V 0.751916 2.579597 87 V 0.775339 2.173995 88 V 0.795756 2.393430 89 V 0.798762 2.614823 90 V 0.810662 2.533624 91 V 0.828479 2.500892 92 V 0.841994 2.285387 93 V 0.854436 2.766168 94 V 0.864518 2.706301 95 V 0.880619 2.597231 96 V 0.884471 2.488859 97 V 0.885196 2.711265 98 V 0.887090 2.867989 99 V 0.898057 2.577372 100 V 0.913802 2.700588 101 V 0.937174 2.656080 102 V 0.940278 2.589280 103 V 0.951221 2.714828 104 V 1.007968 2.256234 105 V 1.014398 2.335466 106 V 1.022972 2.836241 107 V 1.027192 2.465813 108 V 1.092046 3.076257 109 V 1.099176 2.655354 110 V 1.114142 2.822306 111 V 1.149189 2.615959 112 V 1.151810 2.999929 113 V 1.189379 2.470829 114 V 1.204062 2.547917 115 V 1.251298 2.394836 116 V 1.264443 2.522740 117 V 1.367271 2.620179 118 V 1.370432 2.851948 119 V 1.398344 2.557562 120 V 1.427155 2.655777 121 V 1.432168 2.569784 122 V 1.438607 2.643352 123 V 1.475733 2.604469 124 V 1.492054 2.727513 125 V 1.526436 2.731791 126 V 1.585307 2.729159 127 V 1.639972 2.848224 128 V 1.661074 2.867753 129 V 1.720401 2.847913 130 V 1.723417 2.955698 131 V 1.758448 2.889986 132 V 1.770896 3.084122 133 V 1.794201 3.089679 134 V 1.859996 3.080300 135 V 1.877739 3.223167 136 V 1.885291 3.368957 137 V 1.908434 3.243745 138 V 1.935589 3.247648 139 V 1.958243 3.420395 140 V 1.976491 3.549540 141 V 1.978280 3.713293 142 V 1.981006 3.536579 143 V 2.000548 3.502646 144 V 2.019344 3.666136 145 V 2.041528 3.521297 146 V 2.088855 3.490860 147 V 2.120259 3.689688 148 V 2.140781 3.517673 149 V 2.160263 3.640895 150 V 2.230029 3.505800 151 V 2.254890 3.549560 152 V 2.262094 3.557702 153 V 2.279789 3.600079 154 V 2.291936 3.680200 155 V 2.309524 3.817470 156 V 2.318515 3.601861 157 V 2.371179 3.779063 158 V 2.401492 3.844873 159 V 2.434363 3.875187 160 V 2.448045 3.771081 161 V 2.451423 3.854446 162 V 2.484060 3.927442 163 V 2.522272 3.909364 164 V 2.545401 4.007244 165 V 2.598869 4.362493 166 V 2.627360 4.427674 167 V 2.645162 4.262089 168 V 2.675715 4.223321 169 V 2.692961 4.304410 170 V 2.694418 4.369138 171 V 2.736161 4.291609 172 V 2.765833 4.302919 173 V 2.803848 4.577472 174 V 2.866822 4.485871 175 V 2.879869 4.651798 176 V 2.944551 4.768069 177 V 3.105787 4.916534 178 V 3.131139 4.838644 179 V 4.006178 10.862382 180 V 4.105673 10.794414 181 V 4.127679 10.147676 182 V 4.252013 10.394784 183 V 4.268109 10.249959 184 V 4.362041 10.479332 185 V 4.370215 10.258817 186 V 4.448551 10.340455 187 V 4.489379 10.367803 188 V 4.649642 10.705346 189 V 4.874503 11.552502 Total kinetic energy from orbitals= 4.958562902802D+02 Exact polarizability: 121.195 0.000 96.577 -6.400 0.000 86.091 Approx polarizability: 204.024 0.002 180.115 -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 --- -528.9569 -6.1562 -0.0010 -0.0008 -0.0004 2.3610 Low frequencies --- 12.7561 98.5143 123.2502 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5915146 5.1139875 9.0106754 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 -- -528.9568 98.5087 123.2459 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0879 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.15 2 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 0.63 5 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 6 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 7 1 0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 0.06 8 8 0.03 0.02 -0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 9 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 10 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 11 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 12 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 14 6 0.00 0.00 0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 15 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 16 1 0.16 -0.01 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 17 1 0.16 0.01 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 18 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 19 1 0.11 0.02 -0.10 -0.07 -0.10 -0.02 0.06 -0.01 0.02 20 1 0.11 -0.02 -0.10 0.07 -0.10 0.02 0.06 0.01 0.02 21 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 22 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 23 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 4 5 6 A A A Frequencies -- 135.1221 172.9567 199.8742 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0264 0.4461 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.19 0.00 0.15 0.00 0.00 0.00 2 6 -0.06 -0.07 -0.09 -0.02 0.00 -0.09 0.01 0.02 0.00 3 6 0.06 -0.07 0.09 -0.02 0.00 -0.09 -0.01 0.02 0.00 4 1 0.00 -0.06 0.00 0.17 0.00 0.27 0.00 0.05 0.00 5 1 0.09 -0.09 -0.06 -0.09 0.01 -0.10 0.00 0.03 0.01 6 1 -0.09 -0.09 0.06 -0.09 -0.01 -0.10 0.00 0.03 -0.01 7 1 0.00 0.21 0.00 0.30 0.00 0.13 0.00 -0.05 0.00 8 8 0.08 -0.02 0.18 0.12 0.00 0.09 -0.04 0.01 -0.05 9 8 -0.08 -0.02 -0.18 0.12 0.00 0.09 0.04 0.01 0.05 10 6 -0.08 0.02 -0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 11 6 0.08 0.02 0.08 0.05 0.00 0.06 0.02 -0.03 0.02 12 6 0.21 0.07 0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 13 6 -0.03 -0.01 0.05 -0.21 0.00 -0.11 -0.16 0.01 -0.05 14 6 0.03 -0.01 -0.05 -0.21 0.00 -0.11 0.16 0.01 0.05 15 6 -0.21 0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 0.01 16 1 -0.16 0.05 -0.15 0.15 0.00 0.13 -0.06 -0.02 -0.06 17 1 0.16 0.05 0.15 0.15 0.00 0.13 0.06 -0.02 0.06 18 1 0.28 0.08 0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 19 1 -0.20 -0.04 0.23 -0.30 -0.01 -0.02 -0.42 0.21 0.10 20 1 0.20 -0.04 -0.23 -0.30 0.01 -0.02 0.42 0.21 -0.10 21 1 -0.28 0.08 -0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 22 1 0.10 -0.05 0.13 -0.24 -0.02 -0.23 0.31 -0.16 0.31 23 1 -0.10 -0.05 -0.13 -0.24 0.02 -0.23 -0.31 -0.16 -0.31 7 8 9 A A A Frequencies -- 244.3129 278.3909 369.6464 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2448 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.13 0.00 -0.05 0.00 0.00 -0.01 2 6 -0.12 0.25 0.00 0.05 -0.01 -0.12 -0.12 0.00 -0.16 3 6 0.12 0.25 0.00 0.05 0.01 -0.12 -0.12 0.00 -0.16 4 1 0.00 -0.35 0.00 0.14 0.00 -0.13 0.01 0.00 -0.07 5 1 -0.22 0.31 0.01 0.08 0.03 -0.07 -0.18 0.01 -0.17 6 1 0.22 0.31 -0.01 0.08 -0.03 -0.07 -0.18 -0.01 -0.17 7 1 0.00 0.08 0.00 0.04 0.00 -0.04 -0.05 0.00 0.00 8 8 0.31 0.06 0.10 0.17 -0.01 0.01 0.03 -0.01 0.03 9 8 -0.31 0.06 -0.10 0.17 0.01 0.01 0.03 0.01 0.03 10 6 0.02 -0.12 0.03 -0.25 0.00 -0.08 0.04 0.00 0.12 11 6 -0.02 -0.12 -0.03 -0.25 0.00 -0.08 0.04 0.00 0.12 12 6 -0.06 -0.10 -0.08 -0.05 0.01 0.10 -0.12 -0.01 -0.04 13 6 -0.04 -0.08 -0.05 0.00 0.00 0.11 0.13 0.00 0.04 14 6 0.04 -0.08 0.05 0.00 0.00 0.11 0.13 0.00 0.04 15 6 0.06 -0.10 0.08 -0.05 -0.01 0.10 -0.12 0.01 -0.04 16 1 0.02 -0.14 0.05 -0.46 0.00 -0.23 0.15 0.02 0.18 17 1 -0.02 -0.14 -0.05 -0.46 0.00 -0.23 0.15 -0.02 0.18 18 1 0.00 -0.09 -0.06 -0.08 0.01 0.12 -0.20 -0.03 -0.08 19 1 -0.05 -0.01 -0.07 0.02 0.01 0.09 0.32 0.00 -0.15 20 1 0.05 -0.01 0.07 0.02 -0.01 0.09 0.32 0.00 -0.15 21 1 0.00 -0.09 0.06 -0.08 -0.01 0.12 -0.20 0.03 -0.08 22 1 0.05 -0.10 0.06 0.01 0.00 0.14 0.19 0.01 0.28 23 1 -0.05 -0.10 -0.06 0.01 0.00 0.14 0.19 -0.01 0.28 10 11 12 A A A Frequencies -- 507.8303 539.4907 592.9270 Red. masses -- 4.7183 4.0273 3.8953 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8417 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 0.18 3 6 0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 4 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 1 -0.13 0.03 -0.12 0.10 0.05 0.11 0.24 0.04 0.23 6 1 0.13 0.03 0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 7 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 8 -0.06 0.03 -0.06 0.01 0.01 0.01 0.05 -0.03 0.06 9 8 0.06 0.03 0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 10 6 0.14 0.04 0.20 0.21 -0.14 0.00 0.04 0.06 0.16 11 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 -0.16 12 6 0.11 0.05 0.02 -0.02 -0.03 0.14 0.10 0.03 -0.01 13 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 0.01 -0.06 -0.04 14 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 -0.01 -0.06 0.04 15 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 -0.10 0.04 0.01 16 1 0.31 -0.03 0.37 0.45 -0.05 0.11 0.18 -0.04 0.33 17 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 -0.18 -0.04 -0.33 18 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 -0.05 0.02 0.02 19 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 -0.17 -0.03 0.11 20 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 0.17 -0.03 -0.11 21 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 0.05 0.02 -0.02 22 1 0.02 -0.10 0.17 0.08 0.09 -0.12 0.05 -0.08 0.25 23 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 -0.05 -0.08 -0.25 13 14 15 A A A Frequencies -- 595.6485 707.4191 745.6965 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6181 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.13 0.00 0.13 2 6 0.05 -0.02 0.07 -0.01 -0.02 0.03 0.09 -0.02 -0.09 3 6 0.05 0.02 0.07 -0.01 0.02 0.03 0.09 0.02 -0.09 4 1 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.15 0.00 0.10 5 1 0.20 0.00 0.14 0.26 0.06 0.19 -0.14 0.22 0.04 6 1 0.20 0.00 0.14 0.26 -0.06 0.19 -0.14 -0.22 0.04 7 1 0.02 0.00 -0.01 0.03 0.00 -0.02 -0.26 0.00 0.18 8 8 0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 0.36 0.00 9 8 0.01 0.00 -0.01 0.01 0.04 0.00 0.00 -0.36 0.00 10 6 -0.14 -0.03 0.17 0.04 -0.02 0.04 0.03 -0.01 0.04 11 6 -0.14 0.03 0.17 0.04 0.02 0.04 0.03 0.01 0.04 12 6 -0.02 0.31 -0.02 -0.01 -0.05 -0.01 0.01 0.01 0.01 13 6 0.05 0.05 -0.20 0.00 0.00 -0.02 0.02 0.01 0.00 14 6 0.05 -0.05 -0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 15 6 -0.02 -0.31 -0.02 -0.01 0.05 -0.01 0.01 -0.01 0.01 16 1 -0.03 0.21 0.08 -0.31 0.03 -0.24 -0.27 0.07 -0.22 17 1 -0.03 -0.21 0.08 -0.31 -0.03 -0.24 -0.27 -0.07 -0.22 18 1 -0.04 0.30 -0.09 -0.39 -0.11 -0.24 -0.20 -0.02 -0.13 19 1 0.14 -0.11 -0.20 0.01 -0.01 -0.02 -0.05 0.04 0.05 20 1 0.14 0.11 -0.20 0.01 0.01 -0.02 -0.05 -0.04 0.05 21 1 -0.04 -0.30 -0.09 -0.39 0.11 -0.24 -0.20 0.02 -0.13 22 1 0.09 0.04 0.04 0.00 -0.02 -0.02 -0.03 0.04 -0.07 23 1 0.09 -0.04 0.04 0.00 0.02 -0.02 -0.03 -0.04 -0.07 16 17 18 A A A Frequencies -- 782.9363 811.9936 834.9593 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7148 0.0035 19.2609 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 -0.02 0.00 0.08 0.07 -0.02 0.08 0.06 -0.05 3 6 -0.01 0.02 0.00 -0.08 0.07 0.02 -0.08 0.06 0.05 4 1 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.08 0.00 5 1 0.36 0.21 0.32 -0.18 -0.05 -0.21 -0.36 -0.21 -0.42 6 1 0.37 -0.21 0.32 0.18 -0.05 0.21 0.36 -0.21 0.42 7 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 8 8 0.01 0.03 0.00 -0.04 -0.05 0.03 0.00 -0.01 -0.01 9 8 0.01 -0.03 0.00 0.04 -0.05 -0.03 0.00 -0.01 0.01 10 6 -0.03 0.00 -0.03 0.10 -0.04 0.02 -0.06 0.01 0.00 11 6 -0.03 0.00 -0.03 -0.10 -0.04 -0.02 0.06 0.01 0.00 12 6 -0.02 -0.05 0.00 -0.02 0.06 -0.01 0.02 -0.02 0.01 13 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.03 0.02 0.01 0.06 14 6 -0.03 0.03 -0.02 0.03 -0.02 0.03 -0.02 0.01 -0.06 15 6 -0.02 0.05 0.00 0.02 0.06 0.01 -0.02 -0.02 -0.01 16 1 0.22 -0.09 0.21 -0.15 0.00 -0.17 0.14 -0.04 0.18 17 1 0.22 0.09 0.21 0.15 0.00 0.17 -0.14 -0.04 -0.18 18 1 0.06 -0.03 0.08 0.47 0.14 0.25 -0.17 -0.05 -0.10 19 1 0.15 -0.12 -0.15 0.06 -0.03 -0.11 -0.07 -0.02 0.15 20 1 0.15 0.12 -0.15 -0.06 -0.03 0.11 0.07 -0.02 -0.15 21 1 0.06 0.03 0.08 -0.47 0.14 -0.25 0.17 -0.05 0.10 22 1 0.07 -0.09 0.16 0.00 -0.04 -0.10 0.03 -0.01 0.05 23 1 0.07 0.09 0.16 0.00 -0.04 0.10 -0.03 -0.01 -0.05 19 20 21 A A A Frequencies -- 840.1824 855.6425 875.7952 Red. masses -- 2.2423 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 3 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 4 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 5 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 6 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 10 6 0.05 -0.01 -0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 11 6 0.05 0.01 -0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 12 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 13 6 -0.11 0.14 0.10 0.04 0.06 0.08 0.02 0.01 -0.01 14 6 -0.11 -0.14 0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 15 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 16 1 0.03 0.02 -0.09 0.26 0.01 0.14 0.13 0.01 0.10 17 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 18 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 19 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 20 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 21 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 22 1 0.08 -0.41 0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 23 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 22 23 24 A A A Frequencies -- 924.8138 948.4770 961.8780 Red. masses -- 2.2220 3.1704 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6385 48.5524 1.5838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 0.01 0.00 -0.01 2 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 -0.03 0.03 3 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 0.03 0.03 4 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 5 1 0.01 0.11 0.11 -0.39 0.20 0.06 -0.12 -0.20 -0.15 6 1 -0.01 0.11 -0.11 0.39 0.20 -0.06 -0.12 0.20 -0.15 7 1 0.00 0.05 0.00 0.00 0.19 0.00 0.02 0.00 -0.01 8 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 0.01 0.02 -0.01 9 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 0.01 -0.02 -0.01 10 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 -0.03 -0.03 -0.04 11 6 0.04 -0.04 -0.04 0.02 0.01 0.04 -0.03 0.03 -0.04 12 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 0.05 0.01 0.06 13 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 -0.04 -0.02 14 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 0.04 -0.02 15 6 0.02 0.12 0.09 0.00 -0.03 -0.02 0.05 -0.01 0.06 16 1 -0.22 -0.24 0.07 0.22 0.04 0.11 0.24 -0.10 0.20 17 1 0.22 -0.24 -0.07 -0.22 0.04 -0.11 0.24 0.10 0.20 18 1 -0.05 0.11 -0.25 0.05 -0.02 0.08 -0.50 -0.07 -0.15 19 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 0.02 -0.15 0.02 20 1 0.05 -0.20 -0.21 0.00 0.05 0.05 0.02 0.15 0.02 21 1 0.05 0.11 0.25 -0.05 -0.02 -0.08 -0.50 0.07 -0.15 22 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 0.03 -0.01 0.01 23 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 0.03 0.01 0.01 25 26 27 A A A Frequencies -- 962.4820 1006.9262 1012.1110 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0624 IR Inten -- 12.8709 19.5940 7.3855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 2 6 0.01 -0.01 0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 3 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 4 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 5 1 0.07 -0.04 0.01 0.15 0.24 -0.08 0.08 0.01 0.05 6 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 7 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 8 8 0.00 0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 9 8 0.00 0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 10 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 11 6 0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 12 6 -0.01 0.10 -0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 13 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 14 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 15 6 0.01 0.10 0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 16 1 0.51 -0.13 0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 17 1 -0.51 -0.13 -0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 18 1 0.13 0.11 -0.01 -0.23 -0.01 -0.02 0.49 0.00 0.33 19 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 20 1 -0.06 -0.08 0.12 0.04 0.12 0.00 0.01 0.05 -0.06 21 1 -0.13 0.11 0.01 -0.23 0.01 -0.03 -0.49 0.00 -0.33 22 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 23 1 0.02 -0.06 0.09 0.02 0.04 0.00 -0.04 0.01 0.05 28 29 30 A A A Frequencies -- 1022.2489 1053.6151 1071.0825 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1593 5.9490 97.2729 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 2 6 -0.01 0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 3 6 -0.01 -0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 4 1 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.11 5 1 0.01 0.13 0.09 -0.06 0.00 0.03 -0.29 0.50 0.16 6 1 0.01 -0.13 0.09 0.06 0.00 -0.03 -0.29 -0.50 0.16 7 1 0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 -0.11 8 8 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.08 0.00 0.06 9 8 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 10 6 0.11 -0.11 -0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 11 6 0.11 0.11 -0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 12 6 -0.05 0.13 -0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 13 6 -0.03 -0.15 0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 14 6 -0.03 0.15 0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 15 6 -0.05 -0.13 -0.02 0.07 0.04 0.05 0.03 0.00 0.04 16 1 -0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 17 1 -0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 18 1 -0.15 0.17 0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 19 1 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 20 1 -0.03 0.17 0.06 0.25 0.05 -0.38 0.00 0.12 0.05 21 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 22 1 -0.05 0.32 0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 23 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 31 32 33 A A A Frequencies -- 1095.2417 1111.4627 1158.0970 Red. masses -- 3.1509 1.7231 1.4830 Frc consts -- 2.2269 1.2541 1.1719 IR Inten -- 0.6333 0.6261 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 2 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 3 6 0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 4 1 0.00 0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 5 1 -0.58 -0.12 -0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 6 1 0.58 -0.12 0.04 0.03 0.03 0.00 0.02 0.01 -0.01 7 1 0.00 0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 8 8 -0.10 0.04 0.10 0.01 0.00 0.00 0.02 0.01 0.05 9 8 0.10 0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 0.05 10 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 11 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 12 6 0.02 -0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 13 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 14 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 15 6 -0.02 -0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 16 1 0.01 0.01 0.02 0.13 0.47 -0.10 -0.01 -0.02 0.01 17 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 18 1 -0.04 -0.03 -0.01 0.10 -0.03 -0.31 0.02 0.00 -0.02 19 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 0.01 0.03 -0.02 20 1 -0.05 -0.01 0.08 -0.03 0.24 0.11 0.01 -0.03 -0.02 21 1 0.04 -0.03 0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 22 1 -0.01 0.05 -0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 23 1 0.01 0.05 0.09 -0.01 -0.16 0.12 -0.01 -0.03 0.02 34 35 36 A A A Frequencies -- 1184.5129 1184.7502 1206.1411 Red. masses -- 1.1412 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5766 IR Inten -- 47.1683 0.0048 208.1135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 2 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 3 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 4 1 -0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 -0.09 5 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 -0.31 -0.18 6 1 0.00 -0.03 0.05 0.00 0.00 0.01 0.31 0.31 -0.18 7 1 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.03 8 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 9 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 10 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 0.01 0.00 11 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 -0.01 0.00 12 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 0.01 -0.01 0.00 13 6 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.01 14 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 15 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 0.01 0.01 0.00 16 1 0.17 0.37 -0.15 0.17 0.36 -0.15 0.10 0.23 -0.09 17 1 0.17 -0.38 -0.16 -0.16 0.36 0.14 0.10 -0.23 -0.09 18 1 -0.19 0.02 0.37 0.29 -0.05 -0.45 -0.10 0.00 0.18 19 1 -0.02 -0.02 0.05 -0.01 -0.10 0.05 0.07 0.27 -0.20 20 1 -0.02 0.03 0.05 0.01 -0.10 -0.05 0.07 -0.27 -0.20 21 1 -0.18 -0.02 0.36 -0.30 -0.05 0.46 -0.10 0.00 0.18 22 1 0.06 -0.28 -0.19 0.01 -0.06 -0.04 -0.02 0.01 0.02 23 1 0.06 0.29 -0.19 -0.01 -0.06 0.04 -0.02 -0.01 0.02 37 38 39 A A A Frequencies -- 1207.9836 1236.3025 1298.8934 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0852 IR Inten -- 0.0160 22.1246 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 3 6 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 4 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 5 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 6 1 -0.02 -0.03 0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 7 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 8 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 9 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 13 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 14 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 15 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 16 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 17 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 18 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 19 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 20 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 21 1 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 22 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 23 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 40 41 42 A A A Frequencies -- 1307.2530 1318.6894 1371.3460 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0283 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 3 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 4 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 5 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 6 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 7 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 8 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.04 0.02 11 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 12 6 0.00 0.00 0.00 -0.05 -0.02 0.10 0.02 -0.01 -0.03 13 6 0.00 0.00 0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 14 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 15 6 0.00 0.00 0.00 -0.05 0.02 0.10 -0.02 -0.01 0.03 16 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 17 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 18 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 19 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 -0.08 -0.24 0.18 20 1 -0.01 0.05 0.03 -0.07 0.23 0.17 0.08 -0.24 -0.19 21 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 22 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 23 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 43 44 45 A A A Frequencies -- 1403.4338 1453.8151 1464.4739 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0209 4.2182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 4 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 5 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 6 1 0.01 0.00 0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 7 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 8 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 9 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 10 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 11 6 -0.01 0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 12 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 13 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 14 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 15 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 16 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 17 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 18 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 0.00 19 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 20 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 21 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 22 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 23 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 46 47 48 A A A Frequencies -- 1482.7936 1521.1309 1540.2697 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0696 1.3317 6.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 3 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 4 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.08 5 1 -0.11 0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 -0.05 6 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 -0.05 7 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.02 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 -0.02 -0.06 0.02 11 6 0.02 0.11 -0.03 -0.02 0.01 0.02 -0.02 0.06 0.02 12 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 0.02 -0.02 -0.02 13 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 -0.01 0.04 0.05 14 6 0.01 0.03 -0.01 0.01 0.04 -0.04 -0.01 -0.04 0.05 15 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 0.02 0.02 -0.02 16 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 0.03 0.05 -0.02 17 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 0.03 -0.05 -0.02 18 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 -0.02 0.03 19 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 0.35 -0.26 -0.18 20 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 0.35 0.26 -0.18 21 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 0.02 0.03 22 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 -0.23 0.26 -0.34 23 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 -0.23 -0.26 -0.34 49 50 51 A A A Frequencies -- 1559.5597 1583.0274 1601.6582 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0918 7.1360 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 2 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 0.04 0.09 0.00 -0.68 0.00 0.00 0.00 5 1 -0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 6 1 -0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 7 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.16 0.12 -0.16 11 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 0.16 12 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 13 6 -0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 14 6 -0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 15 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 16 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 17 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 18 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 19 1 0.28 -0.09 -0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 20 1 0.28 0.09 -0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 21 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 22 1 -0.14 0.07 -0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 23 1 -0.14 -0.07 -0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 52 53 54 A A A Frequencies -- 3017.3642 3020.9972 3036.2973 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5677 106.8192 72.4647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 14 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 19 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 20 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 23 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 55 56 57 A A A Frequencies -- 3061.2328 3069.1606 3087.4348 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3334 7.6704 35.9461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.83 0.00 0.15 0.00 0.00 0.00 0.05 0.00 0.01 5 1 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 1 0.09 0.00 0.50 0.00 0.00 0.00 0.02 0.00 0.09 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.06 0.02 0.01 0.06 -0.02 0.00 14 6 0.00 0.00 0.00 0.06 0.02 -0.01 0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 19 1 0.00 0.00 0.00 0.07 0.04 0.08 -0.12 -0.07 -0.14 20 1 0.00 0.00 0.00 -0.07 0.04 -0.08 -0.12 0.07 -0.14 21 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 22 1 0.06 0.02 -0.02 -0.62 -0.25 0.18 -0.60 -0.24 0.18 23 1 0.06 -0.02 -0.02 0.62 -0.25 -0.18 -0.60 0.24 0.18 58 59 60 A A A Frequencies -- 3153.4979 3159.2629 3171.8908 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9096 5.8047 49.5667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.02 -0.03 0.01 -0.01 -0.02 -0.02 0.02 0.03 11 6 -0.02 -0.02 0.03 0.01 0.01 -0.02 0.02 0.02 -0.03 12 6 -0.01 0.04 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.04 0.00 0.01 0.05 0.00 0.01 0.04 0.00 16 1 -0.25 0.25 0.35 -0.15 0.15 0.21 0.25 -0.25 -0.36 17 1 0.25 0.25 -0.35 -0.15 -0.15 0.21 -0.25 -0.25 0.36 18 1 0.05 -0.50 0.04 -0.07 0.63 -0.06 0.05 -0.49 0.04 19 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 21 1 -0.05 -0.50 -0.04 -0.07 -0.63 -0.06 -0.05 -0.49 -0.04 22 1 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 23 1 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8106 3290.8779 3307.6183 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7641 0.0867 1.5908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 3 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 6 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864521782.117971902.47355 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 -0.00001 Z 0.01598 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): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.5 (Joules/Mol) 121.69729 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.85 287.57 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.43 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 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 0.431415D-73 -73.365105 -168.929397 Total V=0 0.691072D+16 15.839523 36.471851 Vib (Bot) 0.913392D-87 -87.039343 -200.415494 Vib (Bot) 1 0.208394D+01 0.318886 0.734262 Vib (Bot) 2 0.165687D+01 0.219287 0.504928 Vib (Bot) 3 0.150678D+01 0.178049 0.409973 Vib (Bot) 4 0.116405D+01 0.065971 0.151904 Vib (Bot) 5 0.997652D+00 -0.001021 -0.002351 Vib (Bot) 6 0.800992D+00 -0.096372 -0.221905 Vib (Bot) 7 0.691203D+00 -0.160394 -0.369322 Vib (Bot) 8 0.492641D+00 -0.307469 -0.707975 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135125 Vib (Bot) 10 0.293816D+00 -0.531924 -1.224800 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379098 Vib (V=0) 0.146314D+03 2.165285 4.985754 Vib (V=0) 1 0.264309D+01 0.422111 0.971947 Vib (V=0) 2 0.223067D+01 0.348434 0.802300 Vib (V=0) 3 0.208757D+01 0.319641 0.736000 Vib (V=0) 4 0.176689D+01 0.247209 0.569221 Vib (V=0) 5 0.161593D+01 0.208424 0.479913 Vib (V=0) 6 0.144424D+01 0.159639 0.367583 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640706D+06 5.806659 13.370326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045556 -0.000000226 -0.000040021 2 6 -0.000001358 -0.000030776 0.000014409 3 6 -0.000004479 0.000031115 0.000015686 4 1 -0.000001114 -0.000000078 -0.000003376 5 1 0.000002414 -0.000001933 -0.000001471 6 1 0.000003162 0.000001968 -0.000002043 7 1 -0.000010261 0.000000028 -0.000004127 8 8 0.000014621 -0.000052738 0.000017013 9 8 0.000014315 0.000052541 0.000017662 10 6 -0.000002750 -0.000011802 -0.000004086 11 6 -0.000001091 0.000011714 -0.000003478 12 6 0.000011611 0.000009342 -0.000001978 13 6 -0.000006943 -0.000005917 0.000011803 14 6 -0.000007038 0.000005930 0.000012378 15 6 0.000013849 -0.000008970 -0.000002488 16 1 0.000000086 -0.000000927 -0.000000946 17 1 0.000000118 0.000000834 -0.000001012 18 1 -0.000002355 -0.000000360 -0.000004047 19 1 0.000003491 0.000001306 0.000001252 20 1 0.000003532 -0.000001380 0.000001138 21 1 -0.000002939 0.000000401 -0.000003707 22 1 0.000009139 0.000005249 -0.000009224 23 1 0.000009546 -0.000005320 -0.000009338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052738 RMS 0.000014524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044507 RMS 0.000006157 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41327 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56541 0.56536 -0.16958 0.16958 0.14496 D35 D15 D19 R5 D61 1 -0.14495 -0.11838 0.11838 -0.11437 -0.11052 Angle between quadratic step and forces= 82.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026694 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R2 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R3 2.69197 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R4 2.69196 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R5 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63224 -0.00002 0.00000 -0.00004 -0.00004 2.63220 R8 4.37555 -0.00001 0.00000 0.00034 0.00034 4.37589 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63223 -0.00002 0.00000 -0.00002 -0.00002 2.63220 R11 4.37572 -0.00001 0.00000 0.00018 0.00018 4.37590 R12 4.44353 0.00000 0.00000 -0.00238 -0.00238 4.44116 R13 4.44356 0.00000 0.00000 -0.00241 -0.00241 4.44116 R14 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R15 2.62033 0.00001 0.00000 -0.00004 -0.00004 2.62029 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62034 0.00001 0.00000 -0.00005 -0.00005 2.62029 R18 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R19 2.86315 0.00000 0.00000 0.00001 0.00001 2.86316 R20 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R21 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R22 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R23 2.07027 0.00000 0.00000 0.00002 0.00002 2.07028 R24 2.86315 0.00000 0.00000 0.00002 0.00002 2.86316 R25 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R26 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A3 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A4 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A5 1.91790 0.00000 0.00000 -0.00002 -0.00002 1.91789 A6 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A7 2.21844 0.00000 0.00000 0.00010 0.00010 2.21853 A8 1.90232 -0.00001 0.00000 -0.00004 -0.00004 1.90228 A9 1.86433 0.00000 0.00000 -0.00004 -0.00004 1.86429 A10 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A11 1.54419 0.00000 0.00000 -0.00006 -0.00006 1.54414 A12 1.86556 0.00001 0.00000 0.00001 0.00001 1.86557 A13 2.21846 0.00000 0.00000 0.00007 0.00007 2.21853 A14 1.90234 -0.00001 0.00000 -0.00006 -0.00006 1.90228 A15 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54414 0.00000 0.00000 -0.00001 -0.00001 1.54413 A18 1.86555 0.00001 0.00000 0.00002 0.00002 1.86557 A19 1.82353 0.00000 0.00000 0.00045 0.00045 1.82398 A20 1.82355 0.00000 0.00000 0.00043 0.00043 1.82398 A21 1.05485 0.00001 0.00000 0.00068 0.00068 1.05553 A22 1.86546 0.00001 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00001 0.00000 -0.00002 -0.00002 1.86544 A24 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A25 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A26 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A27 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A28 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A29 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A30 1.72738 0.00000 0.00000 -0.00005 -0.00005 1.72734 A31 1.63592 0.00000 0.00000 -0.00014 -0.00014 1.63578 A32 1.73925 0.00000 0.00000 -0.00002 -0.00002 1.73924 A33 2.09867 0.00000 0.00000 0.00011 0.00011 2.09878 A34 2.08086 0.00000 0.00000 -0.00004 -0.00004 2.08081 A35 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A36 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A37 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A38 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A39 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A40 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A41 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A42 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A43 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A44 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A45 1.87941 0.00000 0.00000 0.00006 0.00006 1.87947 A46 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A47 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A48 1.72735 0.00000 0.00000 -0.00002 -0.00002 1.72734 A49 1.63588 0.00000 0.00000 -0.00009 -0.00009 1.63578 A50 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A51 2.09869 0.00000 0.00000 0.00009 0.00009 2.09878 A52 2.08086 0.00000 0.00000 -0.00005 -0.00005 2.08081 A53 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A54 2.15585 -0.00001 0.00000 -0.00017 -0.00017 2.15568 A55 2.15583 -0.00001 0.00000 -0.00015 -0.00015 2.15568 D1 2.59494 0.00000 0.00000 -0.00042 -0.00042 2.59452 D2 -2.59495 0.00000 0.00000 0.00043 0.00043 -2.59452 D3 0.48274 0.00000 0.00000 -0.00043 -0.00043 0.48232 D4 1.57604 0.00001 0.00000 0.00042 0.00042 1.57646 D5 -1.57604 -0.00001 0.00000 -0.00042 -0.00042 -1.57646 D6 -0.48275 0.00000 0.00000 0.00043 0.00043 -0.48232 D7 2.24020 0.00000 0.00000 0.00072 0.00072 2.24092 D8 -1.92794 0.00000 0.00000 0.00074 0.00074 -1.92720 D9 0.15768 0.00000 0.00000 0.00071 0.00071 0.15839 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1.26777 D47 -0.45498 0.00000 0.00000 0.00055 0.00055 -0.45443 D48 -1.26677 0.00000 0.00000 -0.00100 -0.00100 -1.26777 D49 0.45502 0.00000 0.00000 -0.00059 -0.00059 0.45443 D50 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D51 -2.90005 0.00000 0.00000 0.00002 0.00002 -2.90002 D52 2.90003 0.00000 0.00000 -0.00001 -0.00001 2.90002 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.13878 0.00000 0.00000 0.00005 0.00005 1.13883 D55 -0.60107 0.00000 0.00000 0.00015 0.00015 -0.60093 D56 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D57 -1.76000 0.00000 0.00000 0.00008 0.00008 -1.75993 D58 2.78333 0.00000 0.00000 0.00017 0.00017 2.78350 D59 0.09751 0.00000 0.00000 0.00002 0.00002 0.09754 D60 -1.13880 0.00000 0.00000 -0.00003 -0.00003 -1.13883 D61 0.60112 0.00000 0.00000 -0.00019 -0.00019 0.60093 D62 -2.99633 0.00000 0.00000 0.00003 0.00003 -2.99630 D63 1.75997 0.00000 0.00000 -0.00004 -0.00004 1.75993 D64 -2.78330 0.00000 0.00000 -0.00020 -0.00020 -2.78350 D65 -0.09756 0.00000 0.00000 0.00003 0.00003 -0.09754 D66 1.22210 0.00000 0.00000 0.00009 0.00009 1.22219 D67 -2.95595 0.00000 0.00000 0.00014 0.00014 -2.95582 D68 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D69 -0.56942 0.00000 0.00000 0.00021 0.00021 -0.56921 D70 1.53572 0.00000 0.00000 0.00026 0.00026 1.53597 D71 -2.75029 0.00000 0.00000 0.00026 0.00026 -2.75004 D72 3.01199 0.00000 0.00000 0.00001 0.00001 3.01200 D73 -1.16606 0.00000 0.00000 0.00005 0.00005 -1.16600 D74 0.83112 0.00000 0.00000 0.00006 0.00006 0.83118 D75 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D76 2.08916 0.00000 0.00000 0.00002 0.00002 2.08918 D77 -2.16007 0.00001 0.00000 0.00008 0.00008 -2.15999 D78 -2.08905 0.00000 0.00000 -0.00013 -0.00013 -2.08918 D79 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D80 2.03402 0.00000 0.00000 -0.00001 -0.00001 2.03401 D81 2.16018 -0.00001 0.00000 -0.00018 -0.00018 2.15999 D82 -2.03390 0.00000 0.00000 -0.00011 -0.00011 -2.03401 D83 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 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Job cpu time: 0 days 0 hours 9 minutes 58.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 15:10:34 2017.