Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9884. 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 11-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\Endo\endo_b3l yp_TS1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -2.02337 0.70336 -0.70246 H -2.61797 1.24862 -1.42849 C -1.09396 1.35481 0.10115 H -0.93448 2.42866 0.00843 C -2.0235 -0.70297 -0.70263 H -2.61819 -1.24792 -1.42882 C -1.09428 -1.35481 0.10085 H -0.93492 -2.42864 0.00779 C 0.62826 0.70056 -0.99615 C 0.62824 -0.7003 -0.99637 C -0.70311 0.77028 1.43454 C -0.70323 -0.77069 1.43434 H 0.36817 1.41679 -1.75221 H 0.368 -1.41634 -1.75254 H 0.28826 1.16005 1.74154 H -1.42187 1.14199 2.19454 H 0.28811 -1.16068 1.74116 H -1.42198 -1.14248 2.19431 O 1.6974 1.165 -0.1986 O 1.69729 -1.16505 -0.19892 C 2.36127 -0.00013 0.35919 H 3.40327 -0.00013 0.01242 H 2.21811 -0.00027 1.44737 Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C10 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H15 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0853 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4063 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(3,9) 2.1443 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0853 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3907 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,10) 2.1446 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.5074 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4009 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(9,19) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(10,20) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.541 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.1086 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.1101 calculate D2E/DX2 analytically ! ! R22 R(15,23) 2.2709 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.2711 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1545 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1486 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 117.9421 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.6855 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 95.6312 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 120.184 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 98.0247 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 114.8021 calculate D2E/DX2 analytically ! ! A9 A(9,3,11) 97.2433 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 120.1479 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 117.943 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.1544 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.6866 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 95.626 calculate D2E/DX2 analytically ! ! A15 A(5,7,12) 120.1864 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 98.0255 calculate D2E/DX2 analytically ! ! A17 A(8,7,12) 114.8033 calculate D2E/DX2 analytically ! ! A18 A(10,7,12) 97.2364 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 107.769 calculate D2E/DX2 analytically ! ! A20 A(3,9,13) 87.8363 calculate D2E/DX2 analytically ! ! A21 A(3,9,19) 102.631 calculate D2E/DX2 analytically ! ! A22 A(10,9,13) 131.8453 calculate D2E/DX2 analytically ! ! A23 A(10,9,19) 109.2039 calculate D2E/DX2 analytically ! ! A24 A(13,9,19) 111.2063 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 107.7652 calculate D2E/DX2 analytically ! ! A26 A(7,10,14) 87.828 calculate D2E/DX2 analytically ! ! A27 A(7,10,20) 102.6302 calculate D2E/DX2 analytically ! ! A28 A(9,10,14) 131.8494 calculate D2E/DX2 analytically ! ! A29 A(9,10,20) 109.2056 calculate D2E/DX2 analytically ! ! A30 A(14,10,20) 111.208 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 112.807 calculate D2E/DX2 analytically ! ! A32 A(3,11,15) 109.9069 calculate D2E/DX2 analytically ! ! A33 A(3,11,16) 107.9297 calculate D2E/DX2 analytically ! ! A34 A(12,11,15) 110.5907 calculate D2E/DX2 analytically ! ! A35 A(12,11,16) 109.5645 calculate D2E/DX2 analytically ! ! A36 A(15,11,16) 105.7647 calculate D2E/DX2 analytically ! ! A37 A(7,12,11) 112.8071 calculate D2E/DX2 analytically ! ! A38 A(7,12,17) 109.9069 calculate D2E/DX2 analytically ! ! A39 A(7,12,18) 107.9298 calculate D2E/DX2 analytically ! ! A40 A(11,12,17) 110.5903 calculate D2E/DX2 analytically ! ! A41 A(11,12,18) 109.5645 calculate D2E/DX2 analytically ! ! A42 A(17,12,18) 105.7647 calculate D2E/DX2 analytically ! ! A43 A(11,15,23) 122.9856 calculate D2E/DX2 analytically ! ! A44 A(12,17,23) 122.9825 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 107.4021 calculate D2E/DX2 analytically ! ! A46 A(10,20,21) 107.4021 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6725 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2063 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7394 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.206 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7388 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.9013 calculate D2E/DX2 analytically ! ! A53 A(15,23,17) 61.4539 calculate D2E/DX2 analytically ! ! A54 A(15,23,21) 103.8394 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 103.8375 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.7918 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) -103.5964 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 154.6375 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 169.2684 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,9) 66.4638 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,11) -35.3023 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 0.0018 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) 170.1667 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -170.1623 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) 0.0026 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,10) -58.2647 calculate D2E/DX2 analytically ! ! D12 D(1,3,9,13) 75.281 calculate D2E/DX2 analytically ! ! D13 D(1,3,9,19) -173.4654 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,10) 179.6101 calculate D2E/DX2 analytically ! ! D15 D(4,3,9,13) -46.8442 calculate D2E/DX2 analytically ! ! D16 D(4,3,9,19) 64.4093 calculate D2E/DX2 analytically ! ! D17 D(11,3,9,10) 63.1893 calculate D2E/DX2 analytically ! ! D18 D(11,3,9,13) -163.265 calculate D2E/DX2 analytically ! ! D19 D(11,3,9,19) -52.0114 calculate D2E/DX2 analytically ! ! D20 D(1,3,11,12) 33.6307 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,15) 157.5513 calculate D2E/DX2 analytically ! ! D22 D(1,3,11,16) -87.5589 calculate D2E/DX2 analytically ! ! D23 D(4,3,11,12) -169.5685 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,15) -45.648 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,16) 69.2419 calculate D2E/DX2 analytically ! ! D26 D(9,3,11,12) -67.226 calculate D2E/DX2 analytically ! ! D27 D(9,3,11,15) 56.6945 calculate D2E/DX2 analytically ! ! D28 D(9,3,11,16) 171.5844 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) -169.2616 calculate D2E/DX2 analytically ! ! D30 D(1,5,7,10) -66.459 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,12) 35.2963 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 0.7994 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,10) 103.6019 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,12) -154.6427 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,9) 58.2617 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,14) -75.2841 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,20) 173.4625 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) -179.613 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,14) 46.8412 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,20) -64.4122 calculate D2E/DX2 analytically ! ! D41 D(12,7,10,9) -63.1923 calculate D2E/DX2 analytically ! ! D42 D(12,7,10,14) 163.2618 calculate D2E/DX2 analytically ! ! D43 D(12,7,10,20) 52.0084 calculate D2E/DX2 analytically ! ! D44 D(5,7,12,11) -33.6225 calculate D2E/DX2 analytically ! ! D45 D(5,7,12,17) -157.5426 calculate D2E/DX2 analytically ! ! D46 D(5,7,12,18) 87.5674 calculate D2E/DX2 analytically ! ! D47 D(8,7,12,11) 169.5647 calculate D2E/DX2 analytically ! ! D48 D(8,7,12,17) 45.6445 calculate D2E/DX2 analytically ! ! D49 D(8,7,12,18) -69.2454 calculate D2E/DX2 analytically ! ! D50 D(10,7,12,11) 67.2245 calculate D2E/DX2 analytically ! ! D51 D(10,7,12,17) -56.6957 calculate D2E/DX2 analytically ! ! D52 D(10,7,12,18) -171.5856 calculate D2E/DX2 analytically ! ! D53 D(3,9,10,7) 0.0016 calculate D2E/DX2 analytically ! ! D54 D(3,9,10,14) 103.507 calculate D2E/DX2 analytically ! ! D55 D(3,9,10,20) -110.7763 calculate D2E/DX2 analytically ! ! D56 D(13,9,10,7) -103.5174 calculate D2E/DX2 analytically ! ! D57 D(13,9,10,14) -0.012 calculate D2E/DX2 analytically ! ! D58 D(13,9,10,20) 145.7047 calculate D2E/DX2 analytically ! ! D59 D(19,9,10,7) 110.7815 calculate D2E/DX2 analytically ! ! D60 D(19,9,10,14) -145.7131 calculate D2E/DX2 analytically ! ! D61 D(19,9,10,20) 0.0036 calculate D2E/DX2 analytically ! ! D62 D(3,9,19,21) 112.0757 calculate D2E/DX2 analytically ! ! D63 D(10,9,19,21) -2.0809 calculate D2E/DX2 analytically ! ! D64 D(13,9,19,21) -155.3194 calculate D2E/DX2 analytically ! ! D65 D(7,10,20,21) -112.0775 calculate D2E/DX2 analytically ! ! D66 D(9,10,20,21) 2.0752 calculate D2E/DX2 analytically ! ! D67 D(14,10,20,21) 155.3268 calculate D2E/DX2 analytically ! ! D68 D(3,11,12,7) -0.0046 calculate D2E/DX2 analytically ! ! D69 D(3,11,12,17) 123.538 calculate D2E/DX2 analytically ! ! D70 D(3,11,12,18) -120.2609 calculate D2E/DX2 analytically ! ! D71 D(15,11,12,7) -123.5474 calculate D2E/DX2 analytically ! ! D72 D(15,11,12,17) -0.0048 calculate D2E/DX2 analytically ! ! D73 D(15,11,12,18) 116.1963 calculate D2E/DX2 analytically ! ! D74 D(16,11,12,7) 120.2513 calculate D2E/DX2 analytically ! ! D75 D(16,11,12,17) -116.2061 calculate D2E/DX2 analytically ! ! D76 D(16,11,12,18) -0.005 calculate D2E/DX2 analytically ! ! D77 D(3,11,15,23) -98.6423 calculate D2E/DX2 analytically ! ! D78 D(12,11,15,23) 26.5586 calculate D2E/DX2 analytically ! ! D79 D(16,11,15,23) 145.0979 calculate D2E/DX2 analytically ! ! D80 D(7,12,17,23) 98.6526 calculate D2E/DX2 analytically ! ! D81 D(11,12,17,23) -26.5482 calculate D2E/DX2 analytically ! ! D82 D(18,12,17,23) -145.0874 calculate D2E/DX2 analytically ! ! D83 D(11,15,23,17) -29.134 calculate D2E/DX2 analytically ! ! D84 D(11,15,23,21) 69.284 calculate D2E/DX2 analytically ! ! D85 D(12,17,23,15) 29.1293 calculate D2E/DX2 analytically ! ! D86 D(12,17,23,21) -69.2918 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 3.2886 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 119.5098 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -113.8231 calculate D2E/DX2 analytically ! ! D90 D(10,20,21,19) -3.2864 calculate D2E/DX2 analytically ! ! D91 D(10,20,21,22) -119.5079 calculate D2E/DX2 analytically ! ! D92 D(10,20,21,23) 113.8256 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,15) 26.1437 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) 89.6446 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,15) -89.6419 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) -26.1409 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,15) 148.2513 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.2477 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 -2.023365 0.703361 -0.702458 2 1 0 -2.617967 1.248616 -1.428489 3 6 0 -1.093964 1.354811 0.101153 4 1 0 -0.934482 2.428662 0.008431 5 6 0 -2.023500 -0.702971 -0.702631 6 1 0 -2.618189 -1.247924 -1.428822 7 6 0 -1.094281 -1.354809 0.100845 8 1 0 -0.934923 -2.428643 0.007793 9 6 0 0.628258 0.700557 -0.996153 10 6 0 0.628243 -0.700300 -0.996372 11 6 0 -0.703105 0.770284 1.434541 12 6 0 -0.703226 -0.770687 1.434342 13 1 0 0.368168 1.416787 -1.752210 14 1 0 0.367999 -1.416338 -1.752541 15 1 0 0.288263 1.160047 1.741542 16 1 0 -1.421869 1.141989 2.194544 17 1 0 0.288111 -1.160679 1.741161 18 1 0 -1.421983 -1.142477 2.194312 19 8 0 1.697399 1.165001 -0.198604 20 8 0 1.697293 -1.165047 -0.198924 21 6 0 2.361266 -0.000125 0.359186 22 1 0 3.403270 -0.000127 0.012421 23 1 0 2.218108 -0.000274 1.447373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085346 0.000000 3 C 1.390670 2.161867 0.000000 4 H 2.160484 2.508260 1.089582 0.000000 5 C 1.406332 2.165399 2.396784 3.390973 0.000000 6 H 2.165395 2.496540 3.382058 4.291602 1.085349 7 C 2.396780 3.382056 2.709620 3.787972 1.390653 8 H 3.390960 4.291594 3.787946 4.857305 2.160474 9 C 2.667840 3.320431 2.144336 2.537261 3.014609 10 C 3.014577 3.810889 2.897247 3.638975 2.667964 11 C 2.512833 3.477418 1.507437 2.199441 2.912289 12 C 2.912301 3.992445 2.539254 3.510347 2.512840 13 H 2.707469 3.008335 2.361488 2.412601 3.363787 14 H 3.363691 4.015343 3.640437 4.425099 2.707484 15 H 3.394896 4.301525 2.153917 2.471470 3.845655 16 H 2.991122 3.816856 2.129578 2.583053 3.487042 17 H 3.845626 4.929166 3.305669 4.168987 3.394873 18 H 3.487127 4.502487 3.274959 4.215301 2.991198 19 O 3.782997 4.487983 2.813821 2.926858 4.193859 20 O 4.193780 5.095004 3.772379 4.459146 3.783059 21 C 4.565848 5.435798 3.720356 4.109013 4.565919 22 H 5.518543 6.315922 4.697749 4.971431 5.518616 23 H 4.806971 5.763500 3.823400 4.231915 4.807030 6 7 8 9 10 6 H 0.000000 7 C 2.161851 0.000000 8 H 2.508255 1.089575 0.000000 9 C 3.810931 2.897426 3.639139 0.000000 10 C 3.320576 2.144611 2.537519 1.400857 0.000000 11 C 3.992438 2.539249 3.510339 2.772303 3.137586 12 C 3.477434 1.507427 2.199442 3.137629 2.772388 13 H 4.015419 3.640648 4.425267 1.073431 2.262960 14 H 3.008401 2.361586 2.412704 2.262985 1.073419 15 H 4.929198 3.305725 4.169025 2.796731 3.327559 16 H 4.502405 3.274888 4.215259 3.818171 4.216507 17 H 4.301509 2.153911 2.471459 3.327580 2.796735 18 H 3.816953 2.129572 2.583083 4.216554 3.818300 19 O 5.095090 3.772610 4.459372 1.412393 2.293224 20 O 4.488085 2.814029 2.927109 2.293227 1.412367 21 C 5.435894 3.720580 4.109263 2.308943 2.308929 22 H 6.316023 4.697973 4.971683 3.034612 3.034581 23 H 5.763584 3.823588 4.232136 2.998267 2.998266 11 12 13 14 15 11 C 0.000000 12 C 1.540971 0.000000 13 H 3.423591 4.010865 0.000000 14 H 4.010744 3.423538 2.833125 0.000000 15 H 1.108592 2.192067 3.504084 4.341973 0.000000 16 H 1.110131 2.180065 4.342420 5.032707 1.769206 17 H 2.192064 1.108594 4.342048 3.503955 2.320726 18 H 2.180067 1.110132 5.032843 4.342428 2.903715 19 O 2.930083 3.489470 2.060083 3.293226 2.397886 20 O 3.489359 2.930114 3.293196 2.060072 3.340185 21 C 3.337707 3.337789 3.230801 3.230815 2.748499 22 H 4.413420 4.413494 3.785949 3.785976 3.746883 23 H 3.021160 3.021241 3.958241 3.958231 2.270943 16 17 18 19 20 16 H 0.000000 17 H 2.903768 0.000000 18 H 2.284466 1.769208 0.000000 19 O 3.931605 3.340295 4.558623 0.000000 20 O 4.558539 2.397862 3.931663 2.330048 0.000000 21 C 4.357186 2.748584 4.357250 1.452366 1.452374 22 H 5.417385 3.746951 5.417442 2.076548 2.076551 23 H 3.887475 2.271066 3.887520 2.082845 2.082844 21 22 23 21 C 0.000000 22 H 1.098189 0.000000 23 H 1.097563 1.861101 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 -2.023365 0.703361 -0.702458 2 1 0 -2.617967 1.248616 -1.428489 3 6 0 -1.093964 1.354811 0.101153 4 1 0 -0.934482 2.428662 0.008431 5 6 0 -2.023500 -0.702971 -0.702631 6 1 0 -2.618189 -1.247924 -1.428822 7 6 0 -1.094281 -1.354809 0.100845 8 1 0 -0.934923 -2.428643 0.007793 9 6 0 0.628258 0.700557 -0.996153 10 6 0 0.628243 -0.700300 -0.996372 11 6 0 -0.703105 0.770284 1.434541 12 6 0 -0.703226 -0.770687 1.434342 13 1 0 0.368168 1.416787 -1.752210 14 1 0 0.367999 -1.416338 -1.752541 15 1 0 0.288263 1.160047 1.741542 16 1 0 -1.421869 1.141989 2.194544 17 1 0 0.288111 -1.160679 1.741161 18 1 0 -1.421983 -1.142477 2.194312 19 8 0 1.697399 1.165001 -0.198604 20 8 0 1.697293 -1.165047 -0.198924 21 6 0 2.361266 -0.000125 0.359186 22 1 0 3.403270 -0.000126 0.012421 23 1 0 2.218108 -0.000274 1.447373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000134 1.0978142 1.0232010 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.823605877077 1.329159138219 -1.327453447264 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.823605877077 1.329159138219 -1.327453447264 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.823605877077 1.329159138219 -1.327453447264 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.823605877077 1.329159138219 -1.327453447264 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -4.947240975071 2.359541586403 -2.699453201249 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -4.947240975071 2.359541586403 -2.699453201249 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -2.067292710523 2.560221500088 0.191151260111 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -2.067292710523 2.560221500088 0.191151260111 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -2.067292710523 2.560221500088 0.191151260111 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -2.067292710523 2.560221500088 0.191151260111 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -1.765915722368 4.589505844391 0.015932073617 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -1.765915722368 4.589505844391 0.015932073617 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -3.823860577616 -1.328423193734 -1.327780369885 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -3.823860577616 -1.328423193734 -1.327780369885 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -3.823860577616 -1.328423193734 -1.327780369885 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -3.823860577616 -1.328423193734 -1.327780369885 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -4.947659762016 -2.358235293456 -2.700082480051 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -4.947659762016 -2.358235293456 -2.700082480051 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -2.067890958952 -2.560218224194 0.190569224462 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -2.067890958952 -2.560218224194 0.190569224462 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -2.067890958952 -2.560218224194 0.190569224462 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -2.067890958952 -2.560218224194 0.190569224462 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.766747666903 -4.589470349634 0.014726428345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.766747666903 -4.589470349634 0.014726428345 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.187235401406 1.323861123886 -1.882456563861 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.187235401406 1.323861123886 -1.882456563861 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.187235401406 1.323861123886 -1.882456563861 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.187235401406 1.323861123886 -1.882456563861 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.187207466397 -1.323374957454 -1.882870413885 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.187207466397 -1.323374957454 -1.882870413885 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.187207466397 -1.323374957454 -1.882870413885 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.187207466397 -1.323374957454 -1.882870413885 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.328676072503 1.455625667453 2.710889408987 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 -1.328676072503 1.455625667453 2.710889408987 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 -1.328676072503 1.455625667453 2.710889408987 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.328676072503 1.455625667453 2.710889408987 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.328904277385 -1.456387501301 2.710513353486 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 -1.328904277385 -1.456387501301 2.710513353486 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 -1.328904277385 -1.456387501301 2.710513353486 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.328904277385 -1.456387501301 2.710513353486 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 0.695736321427 2.677339595756 -3.311197234713 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 0.695736321427 2.677339595756 -3.311197234713 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 0.695417788691 -2.676490754525 -3.311822734063 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 0.695417788691 -2.676490754525 -3.311822734063 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.544737830083 2.192171284962 3.291037221509 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.544737830083 2.192171284962 3.291037221509 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -2.686943295704 2.158046108858 4.147086939158 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -2.686943295704 2.158046108858 4.147086939158 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.544451272400 -2.193365284550 3.290317235852 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.544451272400 -2.193365284550 3.290317235852 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.687158054430 -2.158968991064 4.146648522696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.687158054430 -2.158968991064 4.146648522696 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.207618952620 2.201533401536 -0.375307376305 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 O19 Shell 54 SP 3 bf 142 - 145 3.207618952620 2.201533401536 -0.375307376305 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 O19 Shell 55 SP 1 bf 146 - 149 3.207618952620 2.201533401536 -0.375307376305 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.207618952620 2.201533401536 -0.375307376305 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.207419325073 -2.201619194973 -0.375912088667 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 O20 Shell 58 SP 3 bf 157 - 160 3.207419325073 -2.201619194973 -0.375912088667 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 O20 Shell 59 SP 1 bf 161 - 164 3.207419325073 -2.201619194973 -0.375912088667 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.207419325073 -2.201619194973 -0.375912088667 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.462146113022 -0.000235454051 0.678762963358 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 C21 Shell 62 SP 3 bf 172 - 175 4.462146113022 -0.000235454051 0.678762963358 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 C21 Shell 63 SP 1 bf 176 - 179 4.462146113022 -0.000235454051 0.678762963358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.462146113022 -0.000235454051 0.678762963358 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.431248302394 -0.000238927875 0.023472080888 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 6.431248302394 -0.000238927875 0.023472080888 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.191616699334 -0.000517065234 2.735138374724 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 4.191616699334 -0.000517065234 2.735138374724 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 660.4922235081 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) = -500.481861511 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 5.87D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.76D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17043 -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 -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22878 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47590 0.49325 0.51332 0.52267 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 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81616 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89602 0.91401 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01480 1.02673 Alpha virt. eigenvalues -- 1.03802 1.09770 1.09868 1.12962 1.18740 Alpha virt. eigenvalues -- 1.18867 1.22329 1.23678 1.28179 1.29235 Alpha virt. eigenvalues -- 1.37840 1.37967 1.42827 1.44450 1.45098 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51873 1.53106 1.62213 Alpha virt. eigenvalues -- 1.64712 1.66555 1.71391 1.73665 1.77196 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85593 1.86276 1.89939 Alpha virt. eigenvalues -- 1.91561 1.93144 1.96922 1.98780 1.99395 Alpha virt. eigenvalues -- 2.00540 2.02754 2.03240 2.05747 2.10419 Alpha virt. eigenvalues -- 2.12865 2.15876 2.16379 2.21806 2.24014 Alpha virt. eigenvalues -- 2.25827 2.27021 2.30434 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38541 2.40982 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48409 2.52542 2.54764 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11852 3.14237 4.01455 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27633 4.37384 4.41238 4.46801 Alpha virt. eigenvalues -- 4.51208 4.67790 4.94102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00006 0.00012 -0.00008 -0.00018 0.00011 3 2PX 0.00000 -0.00001 -0.00001 -0.00007 0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00075 -0.00122 0.00029 0.00046 0.00133 7 3PX 0.00036 -0.00048 0.00030 0.00004 0.00070 8 3PY -0.00024 -0.00001 -0.00026 0.00012 -0.00044 9 3PZ 0.00026 -0.00028 0.00022 -0.00007 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 13 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00007 16 2 H 1S 0.00001 0.00002 0.00003 0.00002 0.00003 17 2S 0.00011 -0.00007 0.00014 -0.00020 0.00037 18 3 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 19 2S 0.00007 -0.00014 0.00018 -0.00047 0.00108 20 2PX 0.00000 0.00005 0.00003 -0.00004 -0.00002 21 2PY 0.00001 0.00001 -0.00006 0.00007 -0.00013 22 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 23 3S -0.00079 0.00116 -0.00118 0.00189 -0.00514 24 3PX -0.00004 -0.00026 -0.00025 0.00103 -0.00110 25 3PY 0.00038 -0.00053 0.00082 -0.00045 0.00183 26 3PZ -0.00009 -0.00034 -0.00040 -0.00009 0.00005 27 4XX -0.00002 0.00004 0.00005 -0.00003 0.00008 28 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 29 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 30 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 31 4XZ -0.00002 0.00001 -0.00004 -0.00010 0.00015 32 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 33 4 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 34 2S -0.00007 0.00011 -0.00027 -0.00006 -0.00003 35 5 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 36 2S 0.00013 0.00000 -0.00008 -0.00017 -0.00011 37 2PX -0.00001 -0.00001 -0.00001 -0.00007 -0.00004 38 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 39 2PZ -0.00002 -0.00001 0.00001 0.00001 -0.00003 40 3S -0.00143 0.00013 0.00029 0.00047 -0.00133 41 3PX -0.00059 0.00010 0.00030 0.00004 -0.00070 42 3PY -0.00010 0.00022 0.00026 -0.00012 -0.00044 43 3PZ -0.00036 0.00011 0.00022 -0.00007 -0.00075 44 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 45 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 46 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 47 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00001 48 4XZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 49 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 50 6 H 1S 0.00001 0.00002 0.00003 0.00002 -0.00003 51 2S -0.00011 0.00007 0.00014 -0.00020 -0.00037 52 7 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 53 2S -0.00015 0.00000 0.00018 -0.00046 -0.00109 54 2PX 0.00005 0.00003 0.00003 -0.00004 0.00002 55 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 56 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 57 3S 0.00139 -0.00019 -0.00117 0.00186 0.00515 58 3PX -0.00021 -0.00015 -0.00025 0.00102 0.00111 59 3PY 0.00064 -0.00010 -0.00082 0.00044 0.00184 60 3PZ -0.00026 -0.00023 -0.00040 -0.00009 -0.00005 61 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 62 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 63 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 64 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 65 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 66 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 67 8 H 1S 0.00002 0.00001 -0.00001 -0.00009 -0.00010 68 2S 0.00013 -0.00002 -0.00027 -0.00006 0.00002 69 9 C 1S 0.00000 0.00001 -0.00014 0.70421 -0.70032 70 2S 0.00001 0.00027 -0.00042 0.03481 -0.03582 71 2PX -0.00010 0.00024 0.00001 0.00033 -0.00027 72 2PY -0.00002 0.00015 0.00013 0.00018 0.00017 73 2PZ -0.00006 0.00018 0.00001 0.00059 -0.00072 74 3S 0.00065 -0.00206 0.00097 -0.00802 0.02199 75 3PX 0.00059 -0.00087 0.00065 0.00011 0.00052 76 3PY 0.00016 -0.00070 -0.00051 -0.00064 -0.00572 77 3PZ 0.00054 -0.00072 0.00076 -0.00114 0.00434 78 4XX -0.00006 0.00013 0.00006 -0.00638 0.00605 79 4YY -0.00012 0.00007 -0.00004 -0.00640 0.00570 80 4ZZ -0.00004 0.00006 -0.00005 -0.00633 0.00594 81 4XY 0.00000 0.00009 -0.00004 0.00008 0.00006 82 4XZ -0.00004 0.00008 0.00016 0.00016 -0.00012 83 4YZ 0.00001 0.00008 0.00000 -0.00011 0.00002 84 10 C 1S 0.00001 0.00000 -0.00014 0.69994 0.70459 85 2S 0.00023 0.00013 -0.00042 0.03459 0.03603 86 2PX 0.00026 0.00002 0.00001 0.00033 0.00027 87 2PY -0.00014 -0.00005 -0.00013 -0.00018 0.00017 88 2PZ 0.00019 0.00003 0.00001 0.00059 0.00072 89 3S -0.00213 -0.00034 0.00097 -0.00788 -0.02204 90 3PX -0.00104 0.00014 0.00065 0.00011 -0.00052 91 3PY 0.00069 0.00017 0.00051 0.00068 -0.00572 92 3PZ -0.00089 0.00016 0.00076 -0.00111 -0.00434 93 4XX 0.00014 0.00000 0.00006 -0.00634 -0.00609 94 4YY 0.00012 -0.00007 -0.00004 -0.00636 -0.00573 95 4ZZ 0.00007 -0.00001 -0.00005 -0.00629 -0.00598 96 4XY -0.00008 -0.00004 0.00004 -0.00008 0.00006 97 4XZ 0.00009 0.00000 0.00016 0.00016 0.00012 98 4YZ -0.00007 -0.00004 0.00000 0.00011 0.00002 99 11 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 100 2S -0.00009 0.00000 -0.00010 -0.00016 0.00035 101 2PX -0.00004 0.00003 -0.00009 -0.00013 0.00014 102 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 103 2PZ 0.00002 -0.00005 0.00002 0.00021 -0.00029 104 3S 0.00075 -0.00004 0.00078 -0.00016 -0.00023 105 3PX 0.00010 0.00007 0.00010 0.00062 -0.00159 106 3PY -0.00025 0.00030 -0.00001 -0.00020 0.00098 107 3PZ -0.00044 0.00041 -0.00057 -0.00026 0.00039 108 4XX -0.00004 0.00003 -0.00006 -0.00007 0.00011 109 4YY -0.00002 0.00001 -0.00005 -0.00011 0.00012 110 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 111 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 112 4XZ 0.00002 -0.00003 0.00003 -0.00001 0.00000 113 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 114 12 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 115 2S 0.00004 -0.00008 -0.00010 -0.00016 -0.00035 116 2PX 0.00005 -0.00002 -0.00009 -0.00013 -0.00014 117 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 118 2PZ -0.00006 -0.00001 0.00002 0.00021 0.00029 119 3S -0.00037 0.00065 0.00078 -0.00016 0.00023 120 3PX 0.00001 0.00012 0.00010 0.00061 0.00159 121 3PY -0.00038 0.00009 0.00001 0.00020 0.00098 122 3PZ 0.00056 -0.00021 -0.00057 -0.00026 -0.00039 123 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 124 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 125 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 126 4XY 0.00000 0.00001 -0.00003 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-0.00318 0.01267 0.00167 0.00071 -0.00466 147 3PX 0.00019 -0.00036 0.00058 -0.00050 0.00092 148 3PY 0.00000 -0.00037 0.00011 0.00052 0.00056 149 3PZ 0.00004 -0.00013 0.00044 -0.00018 0.00017 150 4XX 0.00192 -0.00798 -0.00017 -0.00020 0.00037 151 4YY 0.00189 -0.00808 -0.00050 -0.00007 0.00044 152 4ZZ 0.00193 -0.00798 -0.00007 -0.00015 0.00042 153 4XY -0.00001 0.00001 0.00018 -0.00006 0.00013 154 4XZ -0.00001 -0.00005 -0.00018 -0.00029 0.00034 155 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 156 20 O 1S 0.96596 0.22889 -0.00008 -0.00005 -0.00016 157 2S 0.02500 0.00599 -0.00007 -0.00002 -0.00050 158 2PX -0.00019 -0.00004 -0.00008 0.00008 0.00004 159 2PY 0.00084 0.00019 0.00000 0.00003 -0.00003 160 2PZ -0.00014 -0.00002 -0.00006 0.00006 0.00002 161 3S 0.01275 0.00284 0.00167 0.00068 0.00466 162 3PX -0.00041 0.00001 0.00058 -0.00050 -0.00093 163 3PY 0.00033 0.00017 -0.00011 -0.00053 0.00056 164 3PZ -0.00014 -0.00002 0.00044 -0.00018 -0.00017 165 4XX -0.00800 -0.00187 -0.00017 -0.00020 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22 H 1S 0.53862 187 2S 0.30639 188 23 H 1S 0.53904 189 2S 0.31147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926765 0.368705 0.511338 -0.041429 0.551164 -0.050675 2 H 0.368705 0.622236 -0.053713 -0.007465 -0.050671 -0.007451 3 C 0.511338 -0.053713 5.029750 0.363141 -0.044488 0.006254 4 H -0.041429 -0.007465 0.363141 0.610284 0.007152 -0.000136 5 C 0.551164 -0.050671 -0.044488 0.007152 4.926663 0.368704 6 H -0.050675 -0.007451 0.006254 -0.000136 0.368704 0.622240 7 C -0.044498 0.006254 -0.023854 0.000206 0.511384 -0.053713 8 H 0.007152 -0.000136 0.000206 -0.000004 -0.041431 -0.007466 9 C -0.034469 0.001182 0.159161 -0.014286 -0.032995 -0.000001 10 C -0.033007 -0.000002 -0.011953 0.001870 -0.034432 0.001183 11 C -0.021557 0.005456 0.375289 -0.049999 -0.030722 -0.000188 12 C -0.030722 -0.000187 -0.035368 0.005445 -0.021562 0.005456 13 H -0.006345 0.000553 -0.031336 -0.001372 0.002519 0.000003 14 H 0.002521 0.000003 0.001796 -0.000049 -0.006344 0.000552 15 H 0.003919 -0.000192 -0.034005 -0.000703 0.000943 0.000016 16 H -0.006115 -0.000043 -0.038346 -0.000811 0.002114 0.000006 17 H 0.000943 0.000016 0.001752 -0.000175 0.003918 -0.000192 18 H 0.002114 0.000006 0.002049 -0.000125 -0.006114 -0.000043 19 O 0.001073 -0.000032 -0.021081 0.001401 0.000993 0.000002 20 O 0.000993 0.000002 -0.000632 -0.000023 0.001071 -0.000032 21 C -0.000148 0.000000 0.000314 -0.000094 -0.000148 0.000000 22 H 0.000013 0.000000 -0.000132 0.000001 0.000013 0.000000 23 H -0.000070 0.000000 0.000909 0.000011 -0.000070 0.000000 7 8 9 10 11 12 1 C -0.044498 0.007152 -0.034469 -0.033007 -0.021557 -0.030722 2 H 0.006254 -0.000136 0.001182 -0.000002 0.005456 -0.000187 3 C -0.023854 0.000206 0.159161 -0.011953 0.375289 -0.035368 4 H 0.000206 -0.000004 -0.014286 0.001870 -0.049999 0.005445 5 C 0.511384 -0.041431 -0.032995 -0.034432 -0.030722 -0.021562 6 H -0.053713 -0.007466 -0.000001 0.001183 -0.000188 0.005456 7 C 5.029715 0.363143 -0.011949 0.159125 -0.035371 0.375300 8 H 0.363143 0.610284 0.001869 -0.014277 0.005445 -0.050001 9 C -0.011949 0.001869 4.956492 0.452965 -0.009660 -0.018632 10 C 0.159125 -0.014277 0.452965 4.956465 -0.018639 -0.009648 11 C -0.035371 0.005445 -0.009660 -0.018639 5.061521 0.339170 12 C 0.375300 -0.050001 -0.018632 -0.009648 0.339170 5.061506 13 H 0.001796 -0.000049 0.382446 -0.039909 0.001369 0.000292 14 H -0.031319 -0.001370 -0.039911 0.382445 0.000292 0.001367 15 H 0.001753 -0.000175 -0.012447 0.001400 0.352023 -0.030482 16 H 0.002048 -0.000125 0.002675 0.000377 0.372523 -0.032922 17 H -0.034003 -0.000703 0.001400 -0.012451 -0.030480 0.352021 18 H -0.038350 -0.000810 0.000377 0.002674 -0.032925 0.372526 19 O -0.000631 -0.000023 0.209161 -0.032244 -0.007164 0.001087 20 O -0.021074 0.001400 -0.032248 0.209177 0.001088 -0.007164 21 C 0.000315 -0.000094 -0.052126 -0.052126 -0.000420 -0.000421 22 H -0.000132 0.000001 0.003054 0.003053 0.000098 0.000098 23 H 0.000909 0.000011 0.005197 0.005199 0.000554 0.000555 13 14 15 16 17 18 1 C -0.006345 0.002521 0.003919 -0.006115 0.000943 0.002114 2 H 0.000553 0.000003 -0.000192 -0.000043 0.000016 0.000006 3 C -0.031336 0.001796 -0.034005 -0.038346 0.001752 0.002049 4 H -0.001372 -0.000049 -0.000703 -0.000811 -0.000175 -0.000125 5 C 0.002519 -0.006344 0.000943 0.002114 0.003918 -0.006114 6 H 0.000003 0.000552 0.000016 0.000006 -0.000192 -0.000043 7 C 0.001796 -0.031319 0.001753 0.002048 -0.034003 -0.038350 8 H -0.000049 -0.001370 -0.000175 -0.000125 -0.000703 -0.000810 9 C 0.382446 -0.039911 -0.012447 0.002675 0.001400 0.000377 10 C -0.039909 0.382445 0.001400 0.000377 -0.012451 0.002674 11 C 0.001369 0.000292 0.352023 0.372523 -0.030480 -0.032925 12 C 0.000292 0.001367 -0.030482 -0.032922 0.352021 0.372526 13 H 0.551272 -0.001043 0.000686 -0.000098 -0.000069 0.000006 14 H -0.001043 0.551250 -0.000069 0.000006 0.000686 -0.000098 15 H 0.000686 -0.000069 0.608709 -0.040773 -0.014024 0.004663 16 H -0.000098 0.000006 -0.040773 0.604322 0.004663 -0.013180 17 H -0.000069 0.000686 -0.014024 0.004663 0.608710 -0.040775 18 H 0.000006 -0.000098 0.004663 -0.013180 -0.040775 0.604329 19 O -0.037956 0.002415 0.016350 0.000097 -0.000047 -0.000035 20 O 0.002415 -0.037955 -0.000047 -0.000035 0.016353 0.000097 21 C 0.005572 0.005572 -0.000780 -0.000022 -0.000779 -0.000022 22 H 0.000111 0.000111 0.000316 -0.000002 0.000316 -0.000002 23 H -0.000368 -0.000368 -0.001632 0.000047 -0.001633 0.000046 19 20 21 22 23 1 C 0.001073 0.000993 -0.000148 0.000013 -0.000070 2 H -0.000032 0.000002 0.000000 0.000000 0.000000 3 C -0.021081 -0.000632 0.000314 -0.000132 0.000909 4 H 0.001401 -0.000023 -0.000094 0.000001 0.000011 5 C 0.000993 0.001071 -0.000148 0.000013 -0.000070 6 H 0.000002 -0.000032 0.000000 0.000000 0.000000 7 C -0.000631 -0.021074 0.000315 -0.000132 0.000909 8 H -0.000023 0.001400 -0.000094 0.000001 0.000011 9 C 0.209161 -0.032248 -0.052126 0.003054 0.005197 10 C -0.032244 0.209177 -0.052126 0.003053 0.005199 11 C -0.007164 0.001088 -0.000420 0.000098 0.000554 12 C 0.001087 -0.007164 -0.000421 0.000098 0.000555 13 H -0.037956 0.002415 0.005572 0.000111 -0.000368 14 H 0.002415 -0.037955 0.005572 0.000111 -0.000368 15 H 0.016350 -0.000047 -0.000780 0.000316 -0.001632 16 H 0.000097 -0.000035 -0.000022 -0.000002 0.000047 17 H -0.000047 0.016353 -0.000779 0.000316 -0.001633 18 H -0.000035 0.000097 -0.000022 -0.000002 0.000046 19 O 8.238508 -0.040236 0.246442 -0.037520 -0.047745 20 O -0.040236 8.238478 0.246435 -0.037519 -0.047744 21 C 0.246442 0.246435 4.680549 0.364832 0.357223 22 H -0.037520 -0.037519 0.364832 0.610349 -0.062044 23 H -0.047745 -0.047744 0.357223 -0.062044 0.641526 Mulliken charges: 1 1 C -0.107667 2 H 0.115478 3 C -0.157053 4 H 0.127158 5 C -0.107662 6 H 0.115480 7 C -0.157054 8 H 0.127153 9 C 0.082744 10 C 0.082758 11 C -0.277702 12 C -0.277710 13 H 0.169505 14 H 0.169508 15 H 0.144549 16 H 0.143592 17 H 0.144552 18 H 0.143590 19 O -0.492817 20 O -0.492802 21 C 0.199925 22 H 0.154986 23 H 0.149487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007812 3 C -0.029896 5 C 0.007818 7 C -0.029900 9 C 0.252249 10 C 0.252266 11 C 0.010439 12 C 0.010432 19 O -0.492817 20 O -0.492802 21 C 0.504399 APT charges: 1 1 C -0.484334 2 H 0.584561 3 C -0.592958 4 H 0.460207 5 C -0.484284 6 H 0.584566 7 C -0.592938 8 H 0.460210 9 C -0.365233 10 C -0.365234 11 C -0.861230 12 C -0.861245 13 H 0.518002 14 H 0.517991 15 H 0.334956 16 H 0.546142 17 H 0.334947 18 H 0.546148 19 O -0.345500 20 O -0.345468 21 C -0.539811 22 H 0.630640 23 H 0.319862 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100226 3 C -0.132751 5 C 0.100282 7 C -0.132727 9 C 0.152769 10 C 0.152757 11 C 0.019869 12 C 0.019850 19 O -0.345500 20 O -0.345468 21 C 0.410692 Electronic spatial extent (au): = 1390.8395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3100 Y= 0.0000 Z= -0.2096 Tot= 0.3743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8588 YY= -66.1588 ZZ= -61.7278 XY= -0.0004 XZ= 2.6011 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2770 YY= -1.5770 ZZ= 2.8540 XY= -0.0004 XZ= 2.6011 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8770 YYY= 0.0022 ZZZ= -2.9517 XYY= -5.2684 XXY= -0.0028 XXZ= 1.4973 XZZ= 3.9427 YZZ= -0.0010 YYZ= -5.0908 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5784 YYYY= -454.7181 ZZZZ= -407.1594 XXXY= -0.0054 XXXZ= 19.5301 YYYX= 0.0007 YYYZ= -0.0008 ZZZX= -0.3731 ZZZY= 0.0042 XXYY= -253.5471 XXZZ= -216.4316 YYZZ= -137.9517 XXYZ= -0.0031 YYXZ= 3.5032 ZZXY= 0.0008 N-N= 6.604922235081D+02 E-N=-2.486038394768D+03 KE= 4.958094805826D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170434 29.026858 2 O -19.170426 29.026941 3 O -10.293251 15.889667 4 O -10.241240 15.882510 5 O -10.240712 15.893946 6 O -10.188200 15.891541 7 O -10.188175 15.884945 8 O -10.180511 15.882656 9 O -10.180314 15.889292 10 O -10.166794 15.876190 11 O -10.166282 15.886106 12 O -1.088070 2.283552 13 O -0.999380 2.767632 14 O -0.835085 1.394708 15 O -0.760560 1.677521 16 O -0.734136 1.497496 17 O -0.732314 1.513685 18 O -0.641313 1.900757 19 O -0.612376 1.610825 20 O -0.599429 1.542423 21 O -0.587122 1.401535 22 O -0.527544 1.247112 23 O -0.511453 1.103868 24 O -0.493560 1.049585 25 O -0.470954 1.359531 26 O -0.443153 1.027620 27 O -0.442925 1.608630 28 O -0.434988 1.690203 29 O -0.406475 1.392589 30 O -0.399569 1.219039 31 O -0.388389 1.811914 32 O -0.385879 1.223166 33 O -0.372174 1.422902 34 O -0.355793 1.385083 35 O -0.347154 2.473841 36 O -0.324462 1.482163 37 O -0.317521 1.405715 38 O -0.313659 1.774160 39 O -0.279436 1.502709 40 O -0.202596 1.352109 41 O -0.183879 1.752017 42 V 0.000733 1.510767 43 V 0.017749 1.637700 44 V 0.080533 0.954787 45 V 0.107049 1.041302 46 V 0.113915 1.991171 47 V 0.120980 0.961743 48 V 0.125969 1.514214 49 V 0.132782 1.334342 50 V 0.144513 1.273994 51 V 0.146384 1.254152 52 V 0.164477 1.925124 53 V 0.168396 1.646620 54 V 0.175844 1.299209 55 V 0.191583 1.262877 56 V 0.192288 1.997641 57 V 0.203075 1.233074 58 V 0.228784 1.228746 59 V 0.235366 1.167248 60 V 0.242938 1.427201 61 V 0.252968 1.464747 62 V 0.309583 1.689239 63 V 0.313847 1.508006 64 V 0.327892 1.919326 65 V 0.358490 2.545175 66 V 0.437467 1.981453 67 V 0.471548 1.808812 68 V 0.475901 1.813589 69 V 0.493251 1.677287 70 V 0.513316 2.067399 71 V 0.522673 1.954838 72 V 0.542358 2.475970 73 V 0.544416 1.920607 74 V 0.552830 1.951864 75 V 0.561828 2.277112 76 V 0.574670 2.142388 77 V 0.605499 2.269642 78 V 0.618990 1.980523 79 V 0.636769 1.989859 80 V 0.646217 2.490622 81 V 0.677815 2.473498 82 V 0.688266 2.500687 83 V 0.708619 2.479228 84 V 0.722644 2.481033 85 V 0.745058 2.569234 86 V 0.771362 2.526842 87 V 0.778574 2.228455 88 V 0.801054 2.668584 89 V 0.807651 2.458822 90 V 0.816156 2.575094 91 V 0.834038 2.514451 92 V 0.850862 2.703752 93 V 0.851675 2.261102 94 V 0.856988 2.778641 95 V 0.881759 2.806184 96 V 0.882717 2.627014 97 V 0.888649 2.727559 98 V 0.893899 2.460851 99 V 0.896018 2.577737 100 V 0.914015 2.683279 101 V 0.924714 2.584070 102 V 0.941920 2.582455 103 V 0.952606 2.695511 104 V 1.007920 2.239692 105 V 1.014804 2.432093 106 V 1.026732 2.835711 107 V 1.038018 2.336685 108 V 1.097704 3.176165 109 V 1.098680 2.941620 110 V 1.129616 2.461230 111 V 1.187399 2.701353 112 V 1.188671 3.037274 113 V 1.223289 2.411651 114 V 1.236782 2.496538 115 V 1.281790 2.619750 116 V 1.292350 2.575703 117 V 1.378402 2.658475 118 V 1.379670 2.833270 119 V 1.428269 2.612300 120 V 1.444499 2.590177 121 V 1.450979 2.632998 122 V 1.482588 2.611945 123 V 1.502796 2.854269 124 V 1.518734 2.815071 125 V 1.531064 2.760468 126 V 1.622130 2.793479 127 V 1.647119 2.765036 128 V 1.665550 2.877737 129 V 1.713908 2.911210 130 V 1.736645 2.905684 131 V 1.771959 2.929434 132 V 1.775583 3.074880 133 V 1.795627 3.099257 134 V 1.855934 3.224041 135 V 1.862756 3.107610 136 V 1.899393 3.317318 137 V 1.915606 3.229697 138 V 1.931439 3.860344 139 V 1.969222 3.391434 140 V 1.987796 3.402578 141 V 1.993951 3.617200 142 V 2.005403 3.415531 143 V 2.027542 3.666186 144 V 2.032402 3.533170 145 V 2.057475 3.452228 146 V 2.104189 3.470960 147 V 2.128652 3.540983 148 V 2.158763 3.709499 149 V 2.163789 3.695820 150 V 2.218059 3.479254 151 V 2.240143 3.498045 152 V 2.258267 3.596312 153 V 2.270207 3.522972 154 V 2.304342 3.965381 155 V 2.314280 3.629669 156 V 2.320763 3.612422 157 V 2.385408 3.744539 158 V 2.409818 3.825964 159 V 2.411496 3.714467 160 V 2.445121 3.898492 161 V 2.457695 3.856395 162 V 2.484087 3.900979 163 V 2.525423 3.951400 164 V 2.547644 4.030150 165 V 2.595619 4.300122 166 V 2.629200 4.422988 167 V 2.673307 4.227660 168 V 2.691280 4.250900 169 V 2.698570 4.367732 170 V 2.704139 4.335435 171 V 2.737010 4.261350 172 V 2.756528 4.301601 173 V 2.834007 4.415738 174 V 2.849195 4.641414 175 V 2.859959 4.635453 176 V 2.945389 4.770588 177 V 3.118521 4.888259 178 V 3.142367 4.867288 179 V 4.014547 10.856253 180 V 4.145362 10.684722 181 V 4.149619 10.153383 182 V 4.251746 10.325539 183 V 4.276325 10.302934 184 V 4.373838 10.564951 185 V 4.412382 10.414676 186 V 4.468011 10.422303 187 V 4.512076 10.458697 188 V 4.677899 10.784205 189 V 4.941024 11.865148 Total kinetic energy from orbitals= 4.958094805826D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.526 -0.003 175.144 1.190 0.002 128.426 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 -0.018767756 -0.018680620 0.000423172 2 1 0.000351943 0.000822266 -0.002243096 3 6 0.019811421 -0.001091106 -0.007030815 4 1 -0.004470746 0.000257140 0.000204630 5 6 -0.018761697 0.018689010 0.000421445 6 1 0.000352130 -0.000821648 -0.002241689 7 6 0.019817513 0.001090951 -0.007027026 8 1 -0.004470551 -0.000260646 0.000204437 9 6 0.001342055 0.021236382 0.022373380 10 6 0.001341177 -0.021240305 0.022369963 11 6 0.000887092 0.008979076 0.012542755 12 6 0.000887960 -0.008982566 0.012541023 13 1 0.003591495 -0.005364099 -0.009561189 14 1 0.003589564 0.005362912 -0.009564331 15 1 -0.008481828 -0.000238858 -0.003091209 16 1 0.004650622 -0.001710371 -0.004546917 17 1 -0.008482548 0.000240523 -0.003091147 18 1 0.004651215 0.001711206 -0.004545400 19 8 0.007538025 -0.017450237 -0.001531390 20 8 0.007543217 0.017448540 -0.001525271 21 6 -0.021050527 0.000004150 -0.021556132 22 1 0.000672150 -0.000001317 0.008316500 23 1 0.007458076 -0.000000383 -0.001841694 ------------------------------------------------------------------- Cartesian Forces: Max 0.022373380 RMS 0.010078574 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015328845 RMS 0.003645214 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18886 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32083 0.33255 0.33974 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40717 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R5 R10 D58 D60 D64 1 -0.55211 -0.55203 -0.18643 0.18642 0.13882 D67 R12 D56 D54 D3 1 -0.13880 0.13839 -0.11766 0.11765 -0.11477 RFO step: Lambda0=4.435777147D-03 Lambda=-1.42242654D-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)= 0.03190889 RMS(Int)= 0.00050421 Iteration 2 RMS(Cart)= 0.00052617 RMS(Int)= 0.00021437 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R2 2.62799 0.01532 0.00000 -0.00358 -0.00383 2.62415 R3 2.65758 -0.01366 0.00000 -0.00167 -0.00219 2.65539 R4 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R5 4.05221 0.00079 0.00000 0.17515 0.17531 4.22752 R6 2.84864 0.00305 0.00000 0.00834 0.00846 2.85711 R7 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R8 2.62795 0.01533 0.00000 -0.00357 -0.00382 2.62414 R9 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R10 4.05273 0.00079 0.00000 0.17507 0.17523 4.22796 R11 2.84862 0.00305 0.00000 0.00834 0.00847 2.85709 R12 2.64724 0.00406 0.00000 -0.01756 -0.01701 2.63022 R13 2.02849 0.00229 0.00000 0.00378 0.00378 2.03227 R14 2.66904 -0.00857 0.00000 -0.02611 -0.02631 2.64272 R15 2.02847 0.00229 0.00000 0.00379 0.00379 2.03226 R16 2.66899 -0.00857 0.00000 -0.02610 -0.02629 2.64269 R17 2.91201 0.00339 0.00000 0.02076 0.02069 2.93270 R18 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R19 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R20 2.09494 -0.00749 0.00000 -0.01618 -0.01602 2.07892 R21 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R22 4.29146 0.00202 0.00000 0.05764 0.05771 4.34917 R23 4.29169 0.00202 0.00000 0.05762 0.05768 4.34938 R24 2.74457 -0.01321 0.00000 -0.03747 -0.03752 2.70706 R25 2.74459 -0.01321 0.00000 -0.03747 -0.03752 2.70707 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07409 -0.00233 0.00000 -0.00114 -0.00141 2.07268 A1 2.11455 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A2 2.09699 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A3 2.05848 -0.00022 0.00000 0.00588 0.00565 2.06413 A4 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A5 1.66908 0.00668 0.00000 0.03127 0.03105 1.70012 A6 2.09761 -0.00051 0.00000 0.00064 0.00114 2.09875 A7 1.71085 0.00004 0.00000 0.00502 0.00552 1.71638 A8 2.00367 0.00024 0.00000 0.01006 0.01001 2.01368 A9 1.69722 -0.00309 0.00000 -0.03399 -0.03405 1.66316 A10 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A11 2.05849 -0.00022 0.00000 0.00589 0.00565 2.06415 A12 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A13 2.10638 -0.00134 0.00000 -0.01238 -0.01279 2.09358 A14 1.66899 0.00668 0.00000 0.03128 0.03106 1.70004 A15 2.09765 -0.00051 0.00000 0.00063 0.00113 2.09878 A16 1.71087 0.00004 0.00000 0.00503 0.00553 1.71640 A17 2.00370 0.00024 0.00000 0.01005 0.01000 2.01370 A18 1.69710 -0.00309 0.00000 -0.03397 -0.03403 1.66306 A19 1.88092 -0.00063 0.00000 -0.00868 -0.00863 1.87229 A20 1.53303 0.00303 0.00000 0.00494 0.00428 1.53731 A21 1.79125 0.00538 0.00000 0.01994 0.01978 1.81103 A22 2.30113 -0.00510 0.00000 -0.03759 -0.03738 2.26375 A23 1.90597 -0.00242 0.00000 -0.00154 -0.00170 1.90427 A24 1.94092 0.00391 0.00000 0.03389 0.03379 1.97471 A25 1.88086 -0.00063 0.00000 -0.00868 -0.00862 1.87223 A26 1.53289 0.00303 0.00000 0.00496 0.00430 1.53719 A27 1.79124 0.00538 0.00000 0.01994 0.01979 1.81103 A28 2.30121 -0.00511 0.00000 -0.03761 -0.03740 2.26381 A29 1.90600 -0.00242 0.00000 -0.00155 -0.00170 1.90430 A30 1.94095 0.00391 0.00000 0.03389 0.03380 1.97474 A31 1.96885 -0.00115 0.00000 -0.00093 -0.00130 1.96755 A32 1.91824 -0.00015 0.00000 0.00338 0.00377 1.92201 A33 1.88373 0.00038 0.00000 -0.00509 -0.00513 1.87860 A34 1.93017 0.00093 0.00000 0.00723 0.00705 1.93722 A35 1.91226 0.00039 0.00000 -0.00330 -0.00302 1.90924 A36 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A37 1.96886 -0.00116 0.00000 -0.00094 -0.00130 1.96755 A38 1.91824 -0.00015 0.00000 0.00337 0.00376 1.92200 A39 1.88373 0.00038 0.00000 -0.00508 -0.00512 1.87861 A40 1.93017 0.00093 0.00000 0.00724 0.00706 1.93722 A41 1.91226 0.00039 0.00000 -0.00331 -0.00302 1.90924 A42 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84411 A43 2.14650 -0.00067 0.00000 0.00474 0.00488 2.15138 A44 2.14645 -0.00067 0.00000 0.00474 0.00488 2.15133 A45 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A46 1.87452 0.00011 0.00000 -0.00453 -0.00453 1.86999 A47 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A48 1.88856 0.00115 0.00000 0.01768 0.01731 1.90587 A49 1.89786 -0.00030 0.00000 0.00783 0.00759 1.90545 A50 1.88855 0.00114 0.00000 0.01768 0.01731 1.90587 A51 1.89785 -0.00030 0.00000 0.00783 0.00759 1.90544 A52 2.02286 -0.00537 0.00000 -0.05676 -0.05656 1.96630 A53 1.07257 -0.00008 0.00000 -0.00573 -0.00591 1.06666 A54 1.81234 -0.00011 0.00000 -0.00103 -0.00105 1.81129 A55 1.81231 -0.00011 0.00000 -0.00103 -0.00105 1.81125 D1 -0.01382 0.00297 0.00000 0.04314 0.04301 0.02919 D2 -1.80810 -0.00098 0.00000 0.02037 0.02023 -1.78787 D3 2.69893 -0.00133 0.00000 0.04104 0.04103 2.73996 D4 2.95429 0.00061 0.00000 0.01158 0.01129 2.96558 D5 1.16001 -0.00334 0.00000 -0.01119 -0.01149 1.14852 D6 -0.61614 -0.00369 0.00000 0.00949 0.00931 -0.60684 D7 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D8 2.96997 -0.00234 0.00000 -0.03189 -0.03216 2.93781 D9 -2.96989 0.00234 0.00000 0.03187 0.03214 -2.93775 D10 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D11 -1.01691 0.00249 0.00000 0.01741 0.01716 -0.99975 D12 1.31390 -0.00196 0.00000 -0.02337 -0.02343 1.29047 D13 -3.02754 0.00299 0.00000 0.01344 0.01350 -3.01404 D14 3.13479 0.00233 0.00000 0.02199 0.02168 -3.12672 D15 -0.81759 -0.00211 0.00000 -0.01879 -0.01892 -0.83650 D16 1.12416 0.00284 0.00000 0.01802 0.01801 1.14217 D17 1.10286 0.00276 0.00000 0.01805 0.01765 1.12051 D18 -2.84951 -0.00168 0.00000 -0.02274 -0.02295 -2.87246 D19 -0.90777 0.00326 0.00000 0.01407 0.01399 -0.89379 D20 0.58697 0.00322 0.00000 -0.01125 -0.01107 0.57590 D21 2.74979 0.00349 0.00000 0.00003 0.00004 2.74983 D22 -1.52819 0.00320 0.00000 -0.00301 -0.00298 -1.53117 D23 -2.95953 -0.00120 0.00000 -0.01836 -0.01821 -2.97773 D24 -0.79671 -0.00094 0.00000 -0.00708 -0.00710 -0.80381 D25 1.20850 -0.00123 0.00000 -0.01012 -0.01012 1.19838 D26 -1.17332 -0.00265 0.00000 -0.02740 -0.02697 -1.20029 D27 0.98951 -0.00238 0.00000 -0.01613 -0.01587 0.97363 D28 2.99471 -0.00267 0.00000 -0.01916 -0.01889 2.97583 D29 -2.95417 -0.00061 0.00000 -0.01162 -0.01133 -2.96550 D30 -1.15993 0.00333 0.00000 0.01117 0.01147 -1.14846 D31 0.61604 0.00369 0.00000 -0.00948 -0.00930 0.60674 D32 0.01395 -0.00297 0.00000 -0.04317 -0.04304 -0.02909 D33 1.80819 0.00098 0.00000 -0.02038 -0.02024 1.78796 D34 -2.69902 0.00134 0.00000 -0.04102 -0.04100 -2.74003 D35 1.01686 -0.00249 0.00000 -0.01742 -0.01717 0.99969 D36 -1.31396 0.00196 0.00000 0.02337 0.02343 -1.29052 D37 3.02749 -0.00299 0.00000 -0.01345 -0.01350 3.01399 D38 -3.13484 -0.00234 0.00000 -0.02199 -0.02168 3.12666 D39 0.81753 0.00211 0.00000 0.01879 0.01892 0.83645 D40 -1.12421 -0.00284 0.00000 -0.01802 -0.01802 -1.14222 D41 -1.10291 -0.00276 0.00000 -0.01805 -0.01765 -1.12057 D42 2.84946 0.00168 0.00000 0.02274 0.02295 2.87240 D43 0.90772 -0.00326 0.00000 -0.01408 -0.01399 0.89373 D44 -0.58682 -0.00322 0.00000 0.01124 0.01106 -0.57577 D45 -2.74964 -0.00349 0.00000 -0.00004 -0.00005 -2.74969 D46 1.52834 -0.00320 0.00000 0.00300 0.00297 1.53131 D47 2.95946 0.00120 0.00000 0.01839 0.01824 2.97770 D48 0.79665 0.00094 0.00000 0.00711 0.00713 0.80378 D49 -1.20856 0.00123 0.00000 0.01015 0.01015 -1.19841 D50 1.17329 0.00265 0.00000 0.02741 0.02699 1.20028 D51 -0.98953 0.00238 0.00000 0.01613 0.01588 -0.97365 D52 -2.99473 0.00267 0.00000 0.01918 0.01890 -2.97584 D53 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D54 1.80654 0.00098 0.00000 -0.02196 -0.02164 1.78489 D55 -1.93341 -0.00478 0.00000 -0.01813 -0.01788 -1.95129 D56 -1.80672 -0.00098 0.00000 0.02199 0.02167 -1.78504 D57 -0.00021 0.00000 0.00000 0.00004 0.00004 -0.00017 D58 2.54303 -0.00576 0.00000 0.00386 0.00380 2.54683 D59 1.93350 0.00478 0.00000 0.01811 0.01786 1.95136 D60 -2.54317 0.00576 0.00000 -0.00384 -0.00378 -2.54695 D61 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D62 1.95609 0.00009 0.00000 -0.01347 -0.01344 1.94265 D63 -0.03632 -0.00082 0.00000 -0.01263 -0.01255 -0.04887 D64 -2.71084 0.00651 0.00000 0.00811 0.00836 -2.70248 D65 -1.95612 -0.00009 0.00000 0.01349 0.01346 -1.94266 D66 0.03622 0.00082 0.00000 0.01265 0.01257 0.04879 D67 2.71096 -0.00651 0.00000 -0.00812 -0.00837 2.70259 D68 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D69 2.15614 -0.00034 0.00000 0.00919 0.00934 2.16548 D70 -2.09895 0.00000 0.00000 0.00936 0.00941 -2.08954 D71 -2.15631 0.00034 0.00000 -0.00918 -0.00933 -2.16564 D72 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D73 2.02801 0.00035 0.00000 0.00018 0.00007 2.02808 D74 2.09878 0.00000 0.00000 -0.00935 -0.00940 2.08938 D75 -2.02818 -0.00035 0.00000 -0.00017 -0.00007 -2.02825 D76 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D77 -1.72163 0.00041 0.00000 -0.02541 -0.02543 -1.74707 D78 0.46354 -0.00052 0.00000 -0.01907 -0.01933 0.44421 D79 2.53244 0.00023 0.00000 -0.02019 -0.02028 2.51215 D80 1.72181 -0.00041 0.00000 0.02540 0.02542 1.74723 D81 -0.46335 0.00052 0.00000 0.01906 0.01932 -0.44404 D82 -2.53225 -0.00023 0.00000 0.02018 0.02027 -2.51198 D83 -0.50848 0.00079 0.00000 0.02373 0.02386 -0.48462 D84 1.20923 0.00071 0.00000 0.02210 0.02220 1.23143 D85 0.50840 -0.00079 0.00000 -0.02373 -0.02386 0.48454 D86 -1.20937 -0.00071 0.00000 -0.02211 -0.02220 -1.23157 D87 0.05740 0.00152 0.00000 0.02046 0.02050 0.07789 D88 2.08584 0.00575 0.00000 0.05531 0.05563 2.14147 D89 -1.98659 -0.00038 0.00000 0.00154 0.00163 -1.98495 D90 -0.05736 -0.00152 0.00000 -0.02047 -0.02050 -0.07786 D91 -2.08581 -0.00575 0.00000 -0.05532 -0.05564 -2.14144 D92 1.98663 0.00038 0.00000 -0.00155 -0.00164 1.98499 D93 0.45629 0.00258 0.00000 0.01374 0.01388 0.47018 D94 1.56459 0.00246 0.00000 0.00746 0.00741 1.57200 D95 -1.56455 -0.00246 0.00000 -0.00747 -0.00742 -1.57196 D96 -0.45624 -0.00258 0.00000 -0.01374 -0.01389 -0.47014 D97 2.58747 0.00006 0.00000 0.00313 0.00323 2.59070 D98 -2.58741 -0.00006 0.00000 -0.00314 -0.00324 -2.59065 Item Value Threshold Converged? Maximum Force 0.015329 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121733 0.001800 NO RMS Displacement 0.031912 0.001200 NO Predicted change in Energy=-4.918977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072434 0.702787 -0.677810 2 1 0 -2.656595 1.246769 -1.416015 3 6 0 -1.134999 1.360215 0.107895 4 1 0 -0.998901 2.436030 0.006420 5 6 0 -2.072559 -0.702386 -0.677989 6 1 0 -2.656808 -1.246070 -1.416346 7 6 0 -1.135290 -1.360198 0.107575 8 1 0 -0.999331 -2.435997 0.005777 9 6 0 0.689502 0.696045 -1.003289 10 6 0 0.689482 -0.695808 -1.003500 11 6 0 -0.709938 0.775761 1.435910 12 6 0 -0.710050 -0.776158 1.435707 13 1 0 0.419272 1.383166 -1.785202 14 1 0 0.419109 -1.382728 -1.785533 15 1 0 0.275745 1.169799 1.724722 16 1 0 -1.412901 1.141738 2.202225 17 1 0 0.275600 -1.170417 1.724336 18 1 0 -1.413003 -1.142233 2.201986 19 8 0 1.746842 1.153668 -0.210616 20 8 0 1.746747 -1.153729 -0.210928 21 6 0 2.384054 -0.000129 0.350457 22 1 0 3.445329 -0.000137 0.067337 23 1 0 2.236648 -0.000274 1.437323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087247 0.000000 3 C 1.388643 2.156485 0.000000 4 H 2.150529 2.487090 1.089127 0.000000 5 C 1.405173 2.164483 2.398115 3.386859 0.000000 6 H 2.164480 2.492839 3.381115 4.281446 1.087249 7 C 2.398120 3.381120 2.720413 3.800024 1.388633 8 H 3.386859 4.281447 3.800008 4.872027 2.150526 9 C 2.781056 3.416139 2.237109 2.626359 3.112942 10 C 3.112928 3.891016 2.964989 3.698511 2.781163 11 C 2.515857 3.484939 1.511915 2.209850 2.917229 12 C 2.917246 4.001698 2.551030 3.527668 2.515866 13 H 2.810308 3.100945 2.449510 2.515879 3.432881 14 H 3.432814 4.063343 3.677507 4.450254 2.810326 15 H 3.391785 4.297531 2.154202 2.486086 3.846119 16 H 2.987017 3.827463 2.123954 2.582276 3.483041 17 H 3.846097 4.929743 3.317645 4.193095 3.391765 18 H 3.483128 4.510409 3.274866 4.218525 2.987095 19 O 3.874072 4.566389 2.906736 3.038200 4.272142 20 O 4.272093 5.157911 3.837450 4.524621 3.874139 21 C 4.627279 5.484827 3.780623 4.183015 4.627339 22 H 5.612045 6.402233 4.778243 5.068510 5.612108 23 H 4.851419 5.800042 3.871216 4.295560 4.851471 6 7 8 9 10 6 H 0.000000 7 C 2.156473 0.000000 8 H 2.487084 1.089124 0.000000 9 C 3.891043 2.965134 3.698656 0.000000 10 C 3.416267 2.237340 2.626592 1.391854 0.000000 11 C 4.001683 2.551023 3.527665 2.813268 3.174053 12 C 3.484952 1.511908 2.209853 3.174087 2.813339 13 H 4.063398 3.677678 4.450399 1.075429 2.237455 14 H 3.101006 2.449596 2.515976 2.237480 1.075423 15 H 4.929767 3.317690 4.193132 2.799586 3.330895 16 H 4.510320 3.274799 4.218485 3.859283 4.251266 17 H 4.297513 2.154192 2.486079 3.330906 2.799579 18 H 3.827553 2.123957 2.582303 4.251304 3.859388 19 O 5.157971 3.837636 4.524819 1.398470 2.273156 20 O 4.566493 2.906924 3.038440 2.273163 1.398453 21 C 5.484912 3.780815 4.183247 2.277893 2.277882 22 H 6.402323 4.778436 5.068748 3.037349 3.037325 23 H 5.800116 3.871381 4.295769 2.972391 2.972391 11 12 13 14 15 11 C 0.000000 12 C 1.551918 0.000000 13 H 3.466932 4.038849 0.000000 14 H 4.038752 3.466888 2.765894 0.000000 15 H 1.100113 2.200470 3.519331 4.342561 0.000000 16 H 1.102423 2.181713 4.394852 5.062747 1.755085 17 H 2.200473 1.100115 4.342613 3.519212 2.340216 18 H 2.181713 1.102424 5.062859 4.394859 2.902610 19 O 2.981548 3.531419 2.072302 3.267498 2.431032 20 O 3.531332 2.981580 3.267471 2.072303 3.362941 21 C 3.369421 3.369491 3.214797 3.214816 2.775302 22 H 4.443113 4.443177 3.808208 3.808240 3.763235 23 H 3.047064 3.047134 3.949865 3.949864 2.301480 16 17 18 19 20 16 H 0.000000 17 H 2.902666 0.000000 18 H 2.283970 1.755085 0.000000 19 O 3.975666 3.363029 4.590907 0.000000 20 O 4.590845 2.431008 3.975715 2.307398 0.000000 21 C 4.376045 2.775373 4.376094 1.432512 1.432518 22 H 5.428077 3.763294 5.428121 2.072048 2.072049 23 H 3.899804 2.301591 3.899837 2.070554 2.070554 21 22 23 21 C 0.000000 22 H 1.098390 0.000000 23 H 1.096816 1.826957 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 -2.067942 0.702754 -0.708207 2 1 0 -2.641422 1.246716 -1.454755 3 6 0 -1.141922 1.360206 0.090900 4 1 0 -1.004389 2.436020 -0.008624 5 6 0 -2.068050 -0.702420 -0.708362 6 1 0 -2.641604 -1.246124 -1.455044 7 6 0 -1.142179 -1.360208 0.090624 8 1 0 -1.004758 -2.436007 -0.009187 9 6 0 0.698393 0.696036 -0.993892 10 6 0 0.698390 -0.695818 -0.994079 11 6 0 -0.736016 0.775779 1.424907 12 6 0 -0.736109 -0.776139 1.424730 13 1 0 0.439439 1.383140 -1.779627 14 1 0 0.439311 -1.382755 -1.779910 15 1 0 0.245403 1.169833 1.727871 16 1 0 -1.449942 1.141762 2.181017 17 1 0 0.245288 -1.170383 1.727525 18 1 0 -1.450016 -1.142208 2.180817 19 8 0 1.744207 1.153684 -0.186088 20 8 0 1.744141 -1.153713 -0.186361 21 6 0 2.373289 -0.000096 0.384120 22 1 0 3.438529 -0.000097 0.116307 23 1 0 2.210252 -0.000223 1.468751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063093 1.0592278 0.9899834 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 656.3011513898 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\Endo\endo_b3lyp_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000009 0.006234 -0.000005 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) = -500.486813003 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.008262268 -0.006050156 0.001193356 2 1 0.000581442 0.000240446 -0.001146255 3 6 0.008648516 -0.000584796 -0.003671777 4 1 -0.002390747 0.000226449 0.000483539 5 6 -0.008259796 0.006052725 0.001192650 6 1 0.000581315 -0.000240258 -0.001145578 7 6 0.008652296 0.000585979 -0.003671730 8 1 -0.002391275 -0.000227652 0.000483680 9 6 -0.000816612 0.009560139 0.009123620 10 6 -0.000819221 -0.009562724 0.009123376 11 6 -0.000208459 0.002875543 0.004859389 12 6 -0.000208437 -0.002877135 0.004858749 13 1 0.001633650 -0.002791027 -0.004253813 14 1 0.001634032 0.002790975 -0.004254911 15 1 -0.003324818 0.000540848 -0.001801136 16 1 0.001508448 -0.000581837 -0.001408628 17 1 -0.003324876 -0.000539521 -0.001801073 18 1 0.001508688 0.000581942 -0.001408125 19 8 0.004063621 -0.005748309 -0.001400466 20 8 0.004065224 0.005748064 -0.001398860 21 6 -0.007254527 0.000001448 -0.007837954 22 1 0.000423870 -0.000000536 0.003742009 23 1 0.003959934 -0.000000610 0.000139936 ------------------------------------------------------------------- Cartesian Forces: Max 0.009562724 RMS 0.004104251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005758390 RMS 0.001409400 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16921 0.18899 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30385 Eigenvalues --- 0.31001 0.32082 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40714 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R5 R10 D58 D60 D64 1 -0.55583 -0.55575 -0.18264 0.18264 0.14311 D67 R12 D56 D54 D3 1 -0.14309 0.13455 -0.11439 0.11438 -0.11014 RFO step: Lambda0=7.678013320D-04 Lambda=-3.69134069D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753141 RMS(Int)= 0.00035372 Iteration 2 RMS(Cart)= 0.00034757 RMS(Int)= 0.00016674 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R2 2.62415 0.00576 0.00000 -0.00475 -0.00488 2.61927 R3 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R4 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R5 4.22752 0.00083 0.00000 0.12849 0.12863 4.35615 R6 2.85711 0.00125 0.00000 0.00508 0.00513 2.86224 R7 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R8 2.62414 0.00576 0.00000 -0.00474 -0.00487 2.61927 R9 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R10 4.22796 0.00083 0.00000 0.12826 0.12840 4.35636 R11 2.85709 0.00125 0.00000 0.00509 0.00514 2.86223 R12 2.63022 0.00241 0.00000 -0.00818 -0.00776 2.62246 R13 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R14 2.64272 -0.00220 0.00000 -0.01147 -0.01147 2.63126 R15 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R16 2.64269 -0.00220 0.00000 -0.01145 -0.01144 2.63125 R17 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R18 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R19 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R20 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R21 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R22 4.34917 0.00153 0.00000 0.07395 0.07395 4.42311 R23 4.34938 0.00153 0.00000 0.07386 0.07386 4.42323 R24 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R25 2.70707 -0.00402 0.00000 -0.01496 -0.01508 2.69199 R26 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07597 R27 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 A1 2.10598 -0.00008 0.00000 -0.00659 -0.00681 2.09917 A2 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A3 2.06413 -0.00015 0.00000 0.00347 0.00334 2.06747 A4 2.09357 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A5 1.70012 0.00292 0.00000 0.02258 0.02245 1.72257 A6 2.09875 -0.00030 0.00000 0.00096 0.00119 2.09994 A7 1.71638 0.00018 0.00000 0.01636 0.01659 1.73296 A8 2.01368 0.00020 0.00000 0.00482 0.00493 2.01861 A9 1.66316 -0.00130 0.00000 -0.02539 -0.02535 1.63782 A10 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A11 2.06415 -0.00015 0.00000 0.00346 0.00333 2.06748 A12 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A13 2.09358 -0.00069 0.00000 -0.01170 -0.01212 2.08146 A14 1.70004 0.00292 0.00000 0.02262 0.02249 1.72254 A15 2.09878 -0.00030 0.00000 0.00094 0.00118 2.09996 A16 1.71640 0.00018 0.00000 0.01637 0.01660 1.73300 A17 2.01370 0.00020 0.00000 0.00481 0.00492 2.01861 A18 1.66306 -0.00130 0.00000 -0.02534 -0.02530 1.63776 A19 1.87229 -0.00033 0.00000 -0.00655 -0.00653 1.86577 A20 1.53731 0.00144 0.00000 0.00827 0.00777 1.54508 A21 1.81103 0.00234 0.00000 0.03136 0.03129 1.84232 A22 2.26375 -0.00235 0.00000 -0.03651 -0.03633 2.22742 A23 1.90427 -0.00096 0.00000 -0.00062 -0.00086 1.90341 A24 1.97471 0.00161 0.00000 0.02150 0.02101 1.99572 A25 1.87223 -0.00033 0.00000 -0.00651 -0.00649 1.86574 A26 1.53719 0.00144 0.00000 0.00834 0.00785 1.54503 A27 1.81103 0.00234 0.00000 0.03138 0.03131 1.84233 A28 2.26381 -0.00235 0.00000 -0.03655 -0.03637 2.22744 A29 1.90430 -0.00096 0.00000 -0.00064 -0.00088 1.90341 A30 1.97474 0.00161 0.00000 0.02148 0.02100 1.99574 A31 1.96755 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A32 1.92201 -0.00001 0.00000 -0.00743 -0.00718 1.91483 A33 1.87860 0.00009 0.00000 -0.00032 -0.00035 1.87825 A34 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A35 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A36 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A37 1.96755 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A38 1.92200 -0.00001 0.00000 -0.00743 -0.00718 1.91482 A39 1.87861 0.00009 0.00000 -0.00032 -0.00035 1.87826 A40 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A41 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A42 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A43 2.15138 0.00000 0.00000 0.00514 0.00497 2.15635 A44 2.15133 0.00000 0.00000 0.00516 0.00499 2.15631 A45 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86683 A46 1.86999 0.00008 0.00000 -0.00301 -0.00317 1.86683 A47 1.87259 0.00166 0.00000 0.00328 0.00294 1.87552 A48 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A49 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A50 1.90587 0.00048 0.00000 0.01019 0.01011 1.91597 A51 1.90544 -0.00011 0.00000 0.01091 0.01096 1.91640 A52 1.96630 -0.00221 0.00000 -0.04334 -0.04331 1.92300 A53 1.06666 -0.00019 0.00000 -0.00784 -0.00793 1.05873 A54 1.81129 -0.00015 0.00000 -0.00282 -0.00282 1.80847 A55 1.81125 -0.00015 0.00000 -0.00282 -0.00281 1.80844 D1 0.02919 0.00160 0.00000 0.05913 0.05895 0.08815 D2 -1.78787 -0.00026 0.00000 0.02881 0.02880 -1.75907 D3 2.73996 -0.00045 0.00000 0.04466 0.04464 2.78460 D4 2.96558 0.00042 0.00000 0.02216 0.02188 2.98746 D5 1.14852 -0.00144 0.00000 -0.00816 -0.00827 1.14025 D6 -0.60684 -0.00163 0.00000 0.00769 0.00757 -0.59927 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.93781 -0.00118 0.00000 -0.03713 -0.03729 2.90052 D9 -2.93775 0.00118 0.00000 0.03708 0.03724 -2.90051 D10 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D11 -0.99975 0.00104 0.00000 0.01176 0.01162 -0.98813 D12 1.29047 -0.00100 0.00000 -0.02569 -0.02574 1.26473 D13 -3.01404 0.00118 0.00000 0.00076 0.00084 -3.01321 D14 -3.12672 0.00097 0.00000 0.01419 0.01386 -3.11286 D15 -0.83650 -0.00107 0.00000 -0.02326 -0.02350 -0.86000 D16 1.14217 0.00111 0.00000 0.00318 0.00308 1.14525 D17 1.12051 0.00101 0.00000 0.01168 0.01144 1.13196 D18 -2.87246 -0.00103 0.00000 -0.02577 -0.02591 -2.89837 D19 -0.89379 0.00115 0.00000 0.00068 0.00067 -0.89312 D20 0.57590 0.00147 0.00000 -0.00843 -0.00831 0.56759 D21 2.74983 0.00157 0.00000 -0.00076 -0.00078 2.74905 D22 -1.53117 0.00147 0.00000 -0.00525 -0.00520 -1.53637 D23 -2.97773 -0.00069 0.00000 -0.02614 -0.02613 -3.00386 D24 -0.80381 -0.00059 0.00000 -0.01847 -0.01860 -0.82241 D25 1.19838 -0.00070 0.00000 -0.02296 -0.02302 1.17536 D26 -1.20029 -0.00110 0.00000 -0.01962 -0.01940 -1.21969 D27 0.97363 -0.00100 0.00000 -0.01194 -0.01186 0.96177 D28 2.97583 -0.00111 0.00000 -0.01643 -0.01629 2.95954 D29 -2.96550 -0.00042 0.00000 -0.02223 -0.02194 -2.98745 D30 -1.14846 0.00144 0.00000 0.00813 0.00825 -1.14021 D31 0.60674 0.00163 0.00000 -0.00763 -0.00751 0.59923 D32 -0.02909 -0.00160 0.00000 -0.05920 -0.05902 -0.08811 D33 1.78796 0.00026 0.00000 -0.02884 -0.02883 1.75913 D34 -2.74003 0.00045 0.00000 -0.04461 -0.04459 -2.78462 D35 0.99969 -0.00104 0.00000 -0.01175 -0.01161 0.98808 D36 -1.29052 0.00100 0.00000 0.02570 0.02575 -1.26478 D37 3.01399 -0.00118 0.00000 -0.00075 -0.00083 3.01316 D38 3.12666 -0.00097 0.00000 -0.01418 -0.01385 3.11282 D39 0.83645 0.00107 0.00000 0.02327 0.02351 0.85996 D40 -1.14222 -0.00111 0.00000 -0.00318 -0.00307 -1.14529 D41 -1.12057 -0.00101 0.00000 -0.01168 -0.01144 -1.13200 D42 2.87240 0.00103 0.00000 0.02577 0.02592 2.89832 D43 0.89373 -0.00115 0.00000 -0.00067 -0.00066 0.89307 D44 -0.57577 -0.00147 0.00000 0.00838 0.00826 -0.56751 D45 -2.74969 -0.00157 0.00000 0.00071 0.00073 -2.74896 D46 1.53131 -0.00147 0.00000 0.00520 0.00515 1.53645 D47 2.97770 0.00069 0.00000 0.02620 0.02619 3.00389 D48 0.80378 0.00059 0.00000 0.01853 0.01865 0.82243 D49 -1.19841 0.00070 0.00000 0.02302 0.02308 -1.17534 D50 1.20028 0.00110 0.00000 0.01964 0.01942 1.21970 D51 -0.97365 0.00100 0.00000 0.01197 0.01189 -0.96176 D52 -2.97584 0.00111 0.00000 0.01646 0.01631 -2.95953 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D54 1.78489 0.00053 0.00000 -0.01259 -0.01255 1.77234 D55 -1.95129 -0.00209 0.00000 -0.03285 -0.03267 -1.98395 D56 -1.78504 -0.00053 0.00000 0.01271 0.01267 -1.77237 D57 -0.00017 0.00000 0.00000 0.00012 0.00012 -0.00005 D58 2.54683 -0.00262 0.00000 -0.02013 -0.01999 2.52684 D59 1.95136 0.00209 0.00000 0.03281 0.03263 1.98399 D60 -2.54695 0.00262 0.00000 0.02022 0.02008 -2.52688 D61 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D62 1.94265 -0.00021 0.00000 -0.01918 -0.01911 1.92354 D63 -0.04887 -0.00057 0.00000 -0.02680 -0.02681 -0.07568 D64 -2.70248 0.00289 0.00000 0.00994 0.01045 -2.69202 D65 -1.94266 0.00021 0.00000 0.01920 0.01912 -1.92354 D66 0.04879 0.00057 0.00000 0.02685 0.02687 0.07566 D67 2.70259 -0.00289 0.00000 -0.01001 -0.01053 2.69206 D68 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00005 D69 2.16548 -0.00007 0.00000 -0.00200 -0.00191 2.16357 D70 -2.08954 0.00004 0.00000 0.00209 0.00213 -2.08741 D71 -2.16564 0.00007 0.00000 0.00205 0.00196 -2.16367 D72 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D73 2.02808 0.00011 0.00000 0.00411 0.00407 2.03215 D74 2.08938 -0.00004 0.00000 -0.00204 -0.00208 2.08730 D75 -2.02825 -0.00011 0.00000 -0.00406 -0.00402 -2.03227 D76 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00006 D77 -1.74707 -0.00017 0.00000 -0.02740 -0.02743 -1.77450 D78 0.44421 -0.00046 0.00000 -0.02557 -0.02580 0.41841 D79 2.51215 -0.00020 0.00000 -0.02317 -0.02328 2.48887 D80 1.74723 0.00017 0.00000 0.02733 0.02737 1.77460 D81 -0.44404 0.00046 0.00000 0.02552 0.02575 -0.41829 D82 -2.51198 0.00020 0.00000 0.02311 0.02322 -2.48876 D83 -0.48462 0.00060 0.00000 0.03157 0.03155 -0.45307 D84 1.23143 0.00048 0.00000 0.02847 0.02847 1.25990 D85 0.48454 -0.00060 0.00000 -0.03154 -0.03153 0.45301 D86 -1.23157 -0.00048 0.00000 -0.02844 -0.02844 -1.26002 D87 0.07789 0.00102 0.00000 0.04302 0.04319 0.12108 D88 2.14147 0.00278 0.00000 0.06248 0.06254 2.20401 D89 -1.98495 0.00028 0.00000 0.02234 0.02236 -1.96260 D90 -0.07786 -0.00102 0.00000 -0.04304 -0.04321 -0.12107 D91 -2.14144 -0.00278 0.00000 -0.06250 -0.06256 -2.20400 D92 1.98499 -0.00028 0.00000 -0.02236 -0.02238 1.96260 D93 0.47018 0.00106 0.00000 0.01265 0.01270 0.48287 D94 1.57200 0.00082 0.00000 0.00364 0.00361 1.57562 D95 -1.57196 -0.00082 0.00000 -0.00366 -0.00363 -1.57559 D96 -0.47014 -0.00106 0.00000 -0.01267 -0.01271 -0.48285 D97 2.59070 0.00012 0.00000 0.00449 0.00453 2.59523 D98 -2.59065 -0.00012 0.00000 -0.00452 -0.00455 -2.59521 Item Value Threshold Converged? Maximum Force 0.005758 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117921 0.001800 NO RMS Displacement 0.027490 0.001200 NO Predicted change in Energy=-1.624840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111511 0.703732 -0.658453 2 1 0 -2.676956 1.244615 -1.414777 3 6 0 -1.169889 1.364024 0.115188 4 1 0 -1.061301 2.443038 0.015709 5 6 0 -2.111619 -0.703322 -0.658641 6 1 0 -2.677149 -1.243916 -1.415106 7 6 0 -1.170113 -1.363974 0.114834 8 1 0 -1.061684 -2.442976 0.015051 9 6 0 0.731473 0.693974 -1.002707 10 6 0 0.731424 -0.693774 -1.002899 11 6 0 -0.721177 0.778941 1.438230 12 6 0 -0.721270 -0.779314 1.438016 13 1 0 0.455187 1.351526 -1.809643 14 1 0 0.455053 -1.351099 -1.809990 15 1 0 0.261937 1.181708 1.705974 16 1 0 -1.410780 1.141487 2.213140 17 1 0 0.261809 -1.182278 1.705593 18 1 0 -1.410872 -1.141989 2.212867 19 8 0 1.797895 1.148468 -0.231370 20 8 0 1.797799 -1.148562 -0.231677 21 6 0 2.415225 -0.000147 0.342121 22 1 0 3.488907 -0.000162 0.109666 23 1 0 2.263138 -0.000286 1.429316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088259 0.000000 3 C 1.386059 2.150885 0.000000 4 H 2.140706 2.468370 1.089017 0.000000 5 C 1.407055 2.164673 2.399915 3.384893 0.000000 6 H 2.164672 2.488531 3.378608 4.272216 1.088259 7 C 2.399919 3.378612 2.727998 3.809857 1.386058 8 H 3.384896 4.272217 3.809854 4.886014 2.140705 9 C 2.863768 3.477124 2.305176 2.703782 3.186533 10 C 3.186526 3.942594 3.016562 3.753801 2.863826 11 C 2.516896 3.490211 1.514630 2.215507 2.920154 12 C 2.920168 4.007421 2.558326 3.538663 2.516905 13 H 2.886661 3.158744 2.519127 2.612096 3.483633 14 H 3.483622 4.086979 3.703869 4.475264 2.886698 15 H 3.384115 4.287206 2.148014 2.489762 3.844283 16 H 2.988093 3.843907 2.123429 2.577766 3.484483 17 H 3.844268 4.925734 3.326078 4.212986 3.384103 18 H 3.484547 4.523124 3.276955 4.219257 2.988148 19 O 3.957733 4.629685 2.995715 3.148327 4.346951 20 O 4.346934 5.210609 3.903918 4.597308 3.957787 21 C 4.689130 5.528691 3.842591 4.261683 4.689168 22 H 5.696504 6.472345 4.854422 5.165506 5.696544 23 H 4.898161 5.834653 3.920963 4.361195 4.898196 6 7 8 9 10 6 H 0.000000 7 C 2.150881 0.000000 8 H 2.468364 1.089017 0.000000 9 C 3.942613 3.016634 3.753891 0.000000 10 C 3.477204 2.305285 2.703917 1.387748 0.000000 11 C 4.007407 2.558320 3.538662 2.841757 3.199695 12 C 3.490218 1.514627 2.215509 3.199714 2.841778 13 H 4.086993 3.703938 4.475338 1.076965 2.215941 14 H 3.158815 2.519183 2.612176 2.215951 1.076965 15 H 4.925752 3.326108 4.213019 2.792007 3.328039 16 H 4.523053 3.276910 4.219222 3.889883 4.277865 17 H 4.287194 2.148005 2.489764 3.328032 2.791971 18 H 3.843961 2.123437 2.577769 4.277888 3.889921 19 O 5.210639 3.904010 4.597432 1.392401 2.264172 20 O 4.629769 2.995826 3.148496 2.264172 1.392397 21 C 5.528751 3.842699 4.261840 2.263932 2.263931 22 H 6.472411 4.854531 5.165672 3.053300 3.053295 23 H 5.834706 3.921062 4.361345 2.956811 2.956814 11 12 13 14 15 11 C 0.000000 12 C 1.558255 0.000000 13 H 3.501480 4.058549 0.000000 14 H 4.058512 3.501460 2.702625 0.000000 15 H 1.095637 2.210002 3.525018 4.337558 0.000000 16 H 1.098853 2.183052 4.439452 5.087228 1.748375 17 H 2.210005 1.095638 4.337562 3.524935 2.363986 18 H 2.183052 1.098853 5.087277 4.439458 2.907714 19 O 3.044640 3.584604 2.082077 3.247014 2.472564 20 O 3.584563 3.044655 3.247002 2.082081 3.397576 21 C 3.412543 3.412578 3.209184 3.209194 2.809542 22 H 4.482955 4.482988 3.835918 3.835933 3.789241 23 H 3.084381 3.084421 3.948030 3.948034 2.340610 16 17 18 19 20 16 H 0.000000 17 H 2.907755 0.000000 18 H 2.283476 1.748374 0.000000 19 O 4.033766 3.397611 4.638607 0.000000 20 O 4.638580 2.472532 4.033783 2.297030 0.000000 21 C 4.409348 2.809571 4.409366 1.424537 1.424540 22 H 5.452970 3.789266 5.452986 2.072481 2.072482 23 H 3.926283 2.340674 3.926295 2.072189 2.072191 21 22 23 21 C 0.000000 22 H 1.098557 0.000000 23 H 1.097781 1.801106 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 -2.103549 0.703623 -0.716419 2 1 0 -2.648104 1.244434 -1.487969 3 6 0 -1.183466 1.363999 0.082650 4 1 0 -1.072229 2.443009 -0.013899 5 6 0 -2.103611 -0.703432 -0.716508 6 1 0 -2.648216 -1.244097 -1.488125 7 6 0 -1.183601 -1.363999 0.082486 8 1 0 -1.072451 -2.443005 -0.014216 9 6 0 0.747790 0.693928 -0.982756 10 6 0 0.747787 -0.693820 -0.982850 11 6 0 -0.771104 0.779023 1.417515 12 6 0 -0.771147 -0.779232 1.417410 13 1 0 0.493666 1.351414 -1.796997 14 1 0 0.493621 -1.351211 -1.797154 15 1 0 0.204304 1.181840 1.712029 16 1 0 -1.481662 1.141603 2.173241 17 1 0 0.204255 -1.182146 1.711814 18 1 0 -1.481680 -1.141873 2.173130 19 8 0 1.792695 1.148510 -0.182562 20 8 0 1.792674 -1.148520 -0.182707 21 6 0 2.394136 -0.000046 0.407687 22 1 0 3.473776 -0.000044 0.204696 23 1 0 2.212360 -0.000111 1.490314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097520 1.0247945 0.9593836 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 652.1167450561 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\Endo\endo_b3lyp_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000027 0.005301 -0.000008 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) = -500.488546695 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.001321103 -0.000251470 -0.000002492 2 1 -0.000001829 -0.000008947 -0.000053415 3 6 0.000991027 0.000059535 -0.000512565 4 1 -0.000297166 0.000081948 0.000329103 5 6 -0.001319504 0.000251146 -0.000001380 6 1 -0.000001770 0.000008931 -0.000053464 7 6 0.000990507 -0.000058155 -0.000513364 8 1 -0.000296735 -0.000081903 0.000328925 9 6 -0.000534197 0.001379360 0.001108527 10 6 -0.000533694 -0.001380127 0.001107967 11 6 -0.000470705 -0.000036399 0.000448546 12 6 -0.000470816 0.000035974 0.000447789 13 1 0.000290022 -0.000356861 -0.000552687 14 1 0.000290288 0.000357053 -0.000552247 15 1 -0.000232901 0.000223665 -0.000410597 16 1 0.000005148 -0.000012633 0.000041971 17 1 -0.000232470 -0.000223033 -0.000410127 18 1 0.000004874 0.000012499 0.000041843 19 8 0.001352345 -0.000041378 -0.000356504 20 8 0.001351653 0.000041361 -0.000356227 21 6 0.000131881 -0.000000029 -0.000640927 22 1 0.000049618 -0.000000101 0.000215453 23 1 0.000255526 -0.000000436 0.000345873 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380127 RMS 0.000543212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013164 RMS 0.000248967 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29813 0.30384 Eigenvalues --- 0.30982 0.32070 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40978 0.43201 Eigenvectors required to have negative eigenvalues: R5 R10 D60 D58 D67 1 0.55812 0.55807 -0.17997 0.17996 0.14543 D64 R12 D54 D56 D31 1 -0.14542 -0.13255 -0.11201 0.11200 -0.10534 RFO step: Lambda0=3.124301109D-06 Lambda=-2.23873179D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855731 RMS(Int)= 0.00007592 Iteration 2 RMS(Cart)= 0.00006790 RMS(Int)= 0.00004307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R2 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R3 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R4 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R5 4.35615 0.00064 0.00000 0.02354 0.02356 4.37971 R6 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R7 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R8 2.61927 0.00101 0.00000 0.00047 0.00046 2.61973 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 4.35636 0.00064 0.00000 0.02328 0.02331 4.37967 R11 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R12 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R13 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R14 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R15 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R16 2.63125 0.00053 0.00000 0.00104 0.00111 2.63236 R17 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R18 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R19 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R20 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R21 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R22 4.42311 0.00052 0.00000 0.00026 0.00025 4.42336 R23 4.42323 0.00052 0.00000 0.00017 0.00016 4.42339 R24 2.69199 -0.00013 0.00000 0.00080 0.00076 2.69275 R25 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R26 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 R27 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 A1 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.06747 -0.00010 0.00000 0.00027 0.00027 2.06774 A4 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A5 1.72257 0.00058 0.00000 0.00436 0.00438 1.72695 A6 2.09994 -0.00011 0.00000 -0.00060 -0.00060 2.09934 A7 1.73296 0.00002 0.00000 0.00632 0.00631 1.73928 A8 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01680 A9 1.63782 -0.00025 0.00000 -0.00366 -0.00367 1.63415 A10 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A11 2.06748 -0.00010 0.00000 0.00026 0.00025 2.06774 A12 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A13 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A14 1.72254 0.00058 0.00000 0.00441 0.00443 1.72697 A15 2.09996 -0.00011 0.00000 -0.00062 -0.00062 2.09934 A16 1.73300 0.00002 0.00000 0.00630 0.00629 1.73930 A17 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A18 1.63776 -0.00025 0.00000 -0.00359 -0.00361 1.63415 A19 1.86577 -0.00010 0.00000 -0.00146 -0.00147 1.86429 A20 1.54508 0.00016 0.00000 -0.00006 -0.00009 1.54498 A21 1.84232 0.00054 0.00000 0.01946 0.01950 1.86182 A22 2.22742 -0.00024 0.00000 -0.00793 -0.00793 2.21949 A23 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90250 A24 1.99572 0.00010 0.00000 -0.00077 -0.00083 1.99489 A25 1.86574 -0.00010 0.00000 -0.00142 -0.00143 1.86431 A26 1.54503 0.00016 0.00000 0.00002 -0.00002 1.54501 A27 1.84233 0.00054 0.00000 0.01946 0.01950 1.86184 A28 2.22744 -0.00024 0.00000 -0.00797 -0.00797 2.21947 A29 1.90341 -0.00017 0.00000 -0.00081 -0.00092 1.90249 A30 1.99574 0.00010 0.00000 -0.00079 -0.00086 1.99488 A31 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A32 1.91483 0.00000 0.00000 -0.00494 -0.00496 1.90987 A33 1.87825 -0.00003 0.00000 0.00160 0.00161 1.87986 A34 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A35 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A36 1.84367 0.00003 0.00000 0.00028 0.00029 1.84395 A37 1.96725 0.00007 0.00000 0.00050 0.00051 1.96775 A38 1.91482 0.00000 0.00000 -0.00493 -0.00495 1.90987 A39 1.87826 -0.00003 0.00000 0.00158 0.00160 1.87986 A40 1.94733 -0.00006 0.00000 0.00252 0.00252 1.94986 A41 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A42 1.84366 0.00003 0.00000 0.00028 0.00029 1.84396 A43 2.15635 0.00021 0.00000 -0.00154 -0.00156 2.15478 A44 2.15631 0.00021 0.00000 -0.00152 -0.00154 2.15477 A45 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A46 1.86683 -0.00004 0.00000 -0.00115 -0.00136 1.86546 A47 1.87552 0.00038 0.00000 -0.00165 -0.00188 1.87364 A48 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A49 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A50 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A51 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A52 1.92300 0.00018 0.00000 -0.00303 -0.00309 1.91990 A53 1.05873 -0.00018 0.00000 0.00254 0.00253 1.06126 A54 1.80847 0.00013 0.00000 0.01417 0.01413 1.82260 A55 1.80844 0.00013 0.00000 0.01420 0.01416 1.82260 D1 0.08815 0.00025 0.00000 0.01012 0.01012 0.09827 D2 -1.75907 -0.00012 0.00000 0.00009 0.00008 -1.75899 D3 2.78460 -0.00015 0.00000 0.00187 0.00188 2.78648 D4 2.98746 0.00015 0.00000 0.00873 0.00873 2.99619 D5 1.14025 -0.00022 0.00000 -0.00130 -0.00131 1.13894 D6 -0.59927 -0.00025 0.00000 0.00048 0.00049 -0.59878 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90052 -0.00009 0.00000 -0.00131 -0.00131 2.89922 D9 -2.90051 0.00009 0.00000 0.00128 0.00128 -2.89923 D10 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 -0.98813 0.00011 0.00000 0.00180 0.00180 -0.98633 D12 1.26473 -0.00010 0.00000 -0.00700 -0.00700 1.25773 D13 -3.01321 0.00010 0.00000 -0.00585 -0.00584 -3.01904 D14 -3.11286 -0.00001 0.00000 -0.00053 -0.00055 -3.11341 D15 -0.86000 -0.00022 0.00000 -0.00933 -0.00935 -0.86935 D16 1.14525 -0.00002 0.00000 -0.00818 -0.00819 1.13706 D17 1.13196 0.00004 0.00000 0.00113 0.00112 1.13308 D18 -2.89837 -0.00017 0.00000 -0.00766 -0.00768 -2.90604 D19 -0.89312 0.00003 0.00000 -0.00652 -0.00651 -0.89963 D20 0.56759 0.00029 0.00000 -0.00043 -0.00043 0.56716 D21 2.74905 0.00025 0.00000 -0.00053 -0.00054 2.74851 D22 -1.53637 0.00027 0.00000 -0.00187 -0.00187 -1.53824 D23 -3.00386 -0.00011 0.00000 -0.00813 -0.00812 -3.01199 D24 -0.82241 -0.00014 0.00000 -0.00822 -0.00823 -0.83064 D25 1.17536 -0.00012 0.00000 -0.00956 -0.00956 1.16580 D26 -1.21969 -0.00022 0.00000 -0.00320 -0.00321 -1.22290 D27 0.96177 -0.00025 0.00000 -0.00330 -0.00331 0.95846 D28 2.95954 -0.00023 0.00000 -0.00464 -0.00465 2.95489 D29 -2.98745 -0.00015 0.00000 -0.00877 -0.00877 -2.99621 D30 -1.14021 0.00022 0.00000 0.00127 0.00128 -1.13893 D31 0.59923 0.00025 0.00000 -0.00041 -0.00042 0.59881 D32 -0.08811 -0.00025 0.00000 -0.01019 -0.01019 -0.09830 D33 1.75913 0.00012 0.00000 -0.00015 -0.00014 1.75899 D34 -2.78462 0.00015 0.00000 -0.00183 -0.00184 -2.78646 D35 0.98808 -0.00011 0.00000 -0.00176 -0.00176 0.98632 D36 -1.26478 0.00010 0.00000 0.00703 0.00704 -1.25774 D37 3.01316 -0.00010 0.00000 0.00589 0.00587 3.01903 D38 3.11282 0.00001 0.00000 0.00057 0.00059 3.11341 D39 0.85996 0.00022 0.00000 0.00937 0.00939 0.86935 D40 -1.14529 0.00002 0.00000 0.00822 0.00823 -1.13706 D41 -1.13200 -0.00004 0.00000 -0.00109 -0.00108 -1.13309 D42 2.89832 0.00017 0.00000 0.00770 0.00772 2.90604 D43 0.89307 -0.00003 0.00000 0.00656 0.00655 0.89963 D44 -0.56751 -0.00029 0.00000 0.00033 0.00033 -0.56718 D45 -2.74896 -0.00025 0.00000 0.00042 0.00043 -2.74853 D46 1.53645 -0.00027 0.00000 0.00176 0.00176 1.53822 D47 3.00389 0.00011 0.00000 0.00812 0.00812 3.01201 D48 0.82243 0.00014 0.00000 0.00822 0.00823 0.83066 D49 -1.17534 0.00012 0.00000 0.00956 0.00956 -1.16578 D50 1.21970 0.00022 0.00000 0.00319 0.00320 1.22289 D51 -0.96176 0.00025 0.00000 0.00328 0.00330 -0.95846 D52 -2.95953 0.00023 0.00000 0.00462 0.00463 -2.95490 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 1.77234 0.00001 0.00000 -0.00492 -0.00493 1.76741 D55 -1.98395 -0.00049 0.00000 -0.02154 -0.02155 -2.00550 D56 -1.77237 -0.00001 0.00000 0.00501 0.00502 -1.76735 D57 -0.00005 0.00000 0.00000 0.00011 0.00011 0.00005 D58 2.52684 -0.00050 0.00000 -0.01651 -0.01651 2.51033 D59 1.98399 0.00049 0.00000 0.02149 0.02150 2.00549 D60 -2.52688 0.00050 0.00000 0.01659 0.01659 -2.51029 D61 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D62 1.92354 -0.00006 0.00000 -0.01608 -0.01602 1.90752 D63 -0.07568 -0.00013 0.00000 -0.02388 -0.02389 -0.09957 D64 -2.69202 0.00041 0.00000 -0.00702 -0.00698 -2.69900 D65 -1.92354 0.00006 0.00000 0.01608 0.01603 -1.90751 D66 0.07566 0.00013 0.00000 0.02393 0.02394 0.09960 D67 2.69206 -0.00041 0.00000 0.00694 0.00691 2.69897 D68 -0.00005 0.00000 0.00000 0.00005 0.00006 0.00001 D69 2.16357 0.00000 0.00000 -0.00414 -0.00417 2.15940 D70 -2.08741 0.00000 0.00000 -0.00229 -0.00231 -2.08971 D71 -2.16367 0.00000 0.00000 0.00426 0.00429 -2.15938 D72 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D73 2.03215 0.00000 0.00000 0.00192 0.00193 2.03408 D74 2.08730 0.00000 0.00000 0.00242 0.00243 2.08973 D75 -2.03227 0.00000 0.00000 -0.00178 -0.00180 -2.03406 D76 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D77 -1.77450 -0.00016 0.00000 -0.00494 -0.00490 -1.77940 D78 0.41841 -0.00011 0.00000 -0.00614 -0.00611 0.41229 D79 2.48887 -0.00013 0.00000 -0.00456 -0.00454 2.48433 D80 1.77460 0.00015 0.00000 0.00482 0.00479 1.77939 D81 -0.41829 0.00011 0.00000 0.00601 0.00599 -0.41230 D82 -2.48876 0.00013 0.00000 0.00444 0.00442 -2.48434 D83 -0.45307 0.00014 0.00000 0.00680 0.00678 -0.44629 D84 1.25990 0.00019 0.00000 0.01612 0.01613 1.27604 D85 0.45301 -0.00014 0.00000 -0.00675 -0.00672 0.44629 D86 -1.26002 -0.00019 0.00000 -0.01601 -0.01602 -1.27604 D87 0.12108 0.00025 0.00000 0.03826 0.03828 0.15936 D88 2.20401 0.00038 0.00000 0.03691 0.03685 2.24086 D89 -1.96260 0.00043 0.00000 0.03466 0.03462 -1.92797 D90 -0.12107 -0.00025 0.00000 -0.03828 -0.03830 -0.15937 D91 -2.20400 -0.00038 0.00000 -0.03692 -0.03687 -2.24087 D92 1.96260 -0.00043 0.00000 -0.03468 -0.03464 1.92796 D93 0.48287 0.00017 0.00000 -0.00288 -0.00301 0.47986 D94 1.57562 0.00002 0.00000 0.00394 0.00394 1.57955 D95 -1.57559 -0.00002 0.00000 -0.00396 -0.00396 -1.57955 D96 -0.48285 -0.00017 0.00000 0.00286 0.00299 -0.47986 D97 2.59523 0.00007 0.00000 -0.00343 -0.00349 2.59174 D98 -2.59521 -0.00007 0.00000 0.00339 0.00346 -2.59175 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043307 0.001800 NO RMS Displacement 0.008544 0.001200 NO Predicted change in Energy=-1.122262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118993 0.704226 -0.656060 2 1 0 -2.684467 1.244523 -1.412858 3 6 0 -1.176589 1.364973 0.116673 4 1 0 -1.074549 2.445143 0.022349 5 6 0 -2.119073 -0.703825 -0.656256 6 1 0 -2.684611 -1.243848 -1.413202 7 6 0 -1.176727 -1.364889 0.116283 8 1 0 -1.074822 -2.445047 0.021670 9 6 0 0.739986 0.694507 -1.000778 10 6 0 0.739903 -0.694326 -1.000961 11 6 0 -0.726409 0.779044 1.439268 12 6 0 -0.726495 -0.779381 1.439049 13 1 0 0.460828 1.345460 -1.812470 14 1 0 0.460708 -1.345018 -1.812852 15 1 0 0.257015 1.184344 1.701474 16 1 0 -1.413354 1.141639 2.216606 17 1 0 0.256881 -1.184862 1.701150 18 1 0 -1.413488 -1.142119 2.216276 19 8 0 1.820812 1.147978 -0.248073 20 8 0 1.820697 -1.148111 -0.248388 21 6 0 2.426963 -0.000178 0.339103 22 1 0 3.504550 -0.000202 0.127873 23 1 0 2.256756 -0.000317 1.424563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088313 0.000000 3 C 1.386300 2.151202 0.000000 4 H 2.140536 2.468429 1.089071 0.000000 5 C 1.408051 2.165221 2.401171 3.386375 0.000000 6 H 2.165221 2.488372 3.379437 4.273378 1.088313 7 C 2.401170 3.379436 2.729863 3.812559 1.386304 8 H 3.386374 4.273378 3.812563 4.890190 2.140536 9 C 2.879702 3.492736 2.317645 2.721038 3.201288 10 C 3.201280 3.956653 3.027005 3.767714 2.879698 11 C 2.517000 3.490743 1.515002 2.214666 2.920554 12 C 2.920551 4.007894 2.559202 3.539171 2.516999 13 H 2.898955 3.172185 2.530436 2.633106 3.491746 14 H 3.491765 4.093635 3.707811 4.482220 2.898985 15 H 3.381404 4.284274 2.144631 2.486390 3.843159 16 H 2.990228 3.846989 2.125006 2.574621 3.486705 17 H 3.843159 4.924478 3.326719 4.215212 3.381408 18 H 3.486695 4.525712 3.278714 4.218607 2.990216 19 O 3.985653 4.654415 3.027299 3.184161 4.372469 20 O 4.372472 5.232322 3.928433 4.622470 3.985667 21 C 4.706618 5.544850 3.859884 4.282583 4.706624 22 H 5.721451 6.498240 4.876155 5.192205 5.721458 23 H 4.896178 5.832347 3.919497 4.363952 4.896184 6 7 8 9 10 6 H 0.000000 7 C 2.151206 0.000000 8 H 2.468432 1.089071 0.000000 9 C 3.956662 3.027000 3.767721 0.000000 10 C 3.492737 2.317620 2.721034 1.388833 0.000000 11 C 4.007896 2.559204 3.539172 2.848031 3.205559 12 C 3.490742 1.515005 2.214664 3.205567 2.848018 13 H 4.093619 3.707785 4.482213 1.077271 2.212952 14 H 3.172221 2.530445 2.633133 2.212944 1.077272 15 H 4.924478 3.326716 4.215212 2.788435 3.326521 16 H 4.525720 3.278724 4.218609 3.897224 4.284859 17 H 4.284278 2.144632 2.486394 3.326534 2.788430 18 H 3.846974 2.125007 2.574609 4.284866 3.897208 19 O 5.232322 3.928422 4.622477 1.392977 2.264793 20 O 4.654434 3.027298 3.184181 2.264789 1.392983 21 C 5.544860 3.859880 4.282598 2.263573 2.263578 22 H 6.498252 4.876153 5.192225 3.065826 3.065835 23 H 5.832357 3.919498 4.363969 2.943748 2.943749 11 12 13 14 15 11 C 0.000000 12 C 1.558425 0.000000 13 H 3.507728 4.061656 0.000000 14 H 4.061670 3.507742 2.690477 0.000000 15 H 1.095510 2.211871 3.523535 4.334703 0.000000 16 H 1.098919 2.183274 4.448320 5.092357 1.748518 17 H 2.211870 1.095509 4.334702 3.523550 2.369206 18 H 2.183275 1.098918 5.092337 4.448331 2.909988 19 O 3.077591 3.612459 2.082281 3.242444 2.499504 20 O 3.612459 3.077595 3.242451 2.082280 3.418686 21 C 3.429476 3.429480 3.210248 3.210243 2.822734 22 H 4.497554 4.497559 3.852269 3.852261 3.798138 23 H 3.083325 3.083332 3.938890 3.938891 2.340741 16 17 18 19 20 16 H 0.000000 17 H 2.909980 0.000000 18 H 2.283758 1.748518 0.000000 19 O 4.066265 3.418697 4.666718 0.000000 20 O 4.666716 2.499514 4.066271 2.296090 0.000000 21 C 4.424567 2.822747 4.424576 1.424942 1.424940 22 H 5.463733 3.798153 5.463744 2.072348 2.072348 23 H 3.924424 2.340758 3.924438 2.075172 2.075173 21 22 23 21 C 0.000000 22 H 1.098094 0.000000 23 H 1.098724 1.799553 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 -2.110569 0.704026 -0.723645 2 1 0 -2.650949 1.244186 -1.498656 3 6 0 -1.194043 1.364932 0.079481 4 1 0 -1.089017 2.445094 -0.011601 5 6 0 -2.110575 -0.704025 -0.723642 6 1 0 -2.650961 -1.244185 -1.498648 7 6 0 -1.194036 -1.364930 0.079477 8 1 0 -1.089031 -2.445096 -0.011589 9 6 0 0.758176 0.694410 -0.974426 10 6 0 0.758167 -0.694423 -0.974414 11 6 0 -0.787446 0.779214 1.416210 12 6 0 -0.787449 -0.779211 1.416211 13 1 0 0.505753 1.345233 -1.794929 14 1 0 0.505777 -1.345244 -1.794930 15 1 0 0.186831 1.184603 1.710465 16 1 0 -1.499529 1.141882 2.170552 17 1 0 0.186823 -1.184603 1.710475 18 1 0 -1.499541 -1.141876 2.170545 19 8 0 1.813717 1.148045 -0.186750 20 8 0 1.813724 -1.148044 -0.186740 21 6 0 2.400344 0.000004 0.420151 22 1 0 3.484277 0.000008 0.244370 23 1 0 2.194635 0.000009 1.499446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093574 1.0139446 0.9497343 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 650.6372484667 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\Endo\endo_b3lyp_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000036 0.002107 -0.000009 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) = -500.488665608 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038947 0.000064202 0.000006774 2 1 -0.000015959 0.000007257 0.000024742 3 6 -0.000351228 -0.000045179 -0.000026321 4 1 0.000034244 -0.000006012 0.000011831 5 6 0.000041162 -0.000064603 0.000006893 6 1 -0.000015859 -0.000007358 0.000024642 7 6 -0.000353238 0.000046131 -0.000025464 8 1 0.000035095 0.000006142 0.000011173 9 6 0.000280653 -0.000244298 0.000053957 10 6 0.000284033 0.000244302 0.000052309 11 6 0.000000705 -0.000014133 0.000015285 12 6 0.000000605 0.000014024 0.000014545 13 1 -0.000050710 0.000006555 0.000045687 14 1 -0.000051682 -0.000006643 0.000046504 15 1 0.000009260 -0.000089280 0.000076539 16 1 -0.000023533 -0.000003260 -0.000048318 17 1 0.000009710 0.000089127 0.000076765 18 1 -0.000023608 0.000003329 -0.000048232 19 8 0.000163208 -0.000156840 0.000207974 20 8 0.000162107 0.000156727 0.000208497 21 6 0.000089973 -0.000000059 -0.000597106 22 1 -0.000069901 -0.000000144 -0.000028636 23 1 -0.000193982 0.000000014 -0.000110039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597106 RMS 0.000132272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320804 RMS 0.000061649 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18874 0.22982 0.23903 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29809 0.30384 Eigenvalues --- 0.30981 0.32066 0.33283 0.33972 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40703 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R5 R10 D58 D60 D64 1 -0.56345 -0.56331 -0.17297 0.17296 0.14698 D67 R12 D56 D54 D6 1 -0.14697 0.13292 -0.11389 0.11388 -0.10520 RFO step: Lambda0=2.374632177D-06 Lambda=-7.91248984D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185922 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R2 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62016 R3 2.66083 0.00001 0.00000 -0.00050 -0.00049 2.66034 R4 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R5 4.37971 0.00024 0.00000 -0.00252 -0.00252 4.37720 R6 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R7 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R8 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62015 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 4.37967 0.00024 0.00000 -0.00224 -0.00224 4.37743 R11 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R12 2.62451 -0.00016 0.00000 0.00067 0.00068 2.62519 R13 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03577 R14 2.63235 -0.00001 0.00000 -0.00015 -0.00015 2.63219 R15 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R16 2.63236 -0.00001 0.00000 -0.00019 -0.00019 2.63217 R17 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R18 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R19 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R20 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R21 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R22 4.42336 0.00003 0.00000 0.01172 0.01172 4.43508 R23 4.42339 0.00003 0.00000 0.01169 0.01169 4.43508 R24 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R25 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A2 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A3 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06751 A4 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A5 1.72695 0.00007 0.00000 0.00049 0.00049 1.72744 A6 2.09934 0.00002 0.00000 -0.00034 -0.00034 2.09900 A7 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A8 2.01680 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A9 1.63415 -0.00006 0.00000 0.00087 0.00087 1.63501 A10 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A11 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06753 A12 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A13 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A14 1.72697 0.00007 0.00000 0.00043 0.00043 1.72740 A15 2.09934 0.00002 0.00000 -0.00031 -0.00031 2.09903 A16 1.73930 -0.00002 0.00000 0.00046 0.00046 1.73975 A17 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A18 1.63415 -0.00006 0.00000 0.00081 0.00081 1.63496 A19 1.86429 -0.00002 0.00000 -0.00001 -0.00001 1.86428 A20 1.54498 -0.00007 0.00000 -0.00027 -0.00027 1.54472 A21 1.86182 0.00011 0.00000 0.00301 0.00301 1.86483 A22 2.21949 0.00003 0.00000 -0.00104 -0.00104 2.21845 A23 1.90250 -0.00002 0.00000 -0.00028 -0.00028 1.90223 A24 1.99489 -0.00001 0.00000 -0.00017 -0.00017 1.99472 A25 1.86431 -0.00002 0.00000 -0.00008 -0.00008 1.86423 A26 1.54501 -0.00007 0.00000 -0.00037 -0.00037 1.54465 A27 1.86184 0.00011 0.00000 0.00298 0.00298 1.86482 A28 2.21947 0.00003 0.00000 -0.00099 -0.00099 2.21849 A29 1.90249 -0.00002 0.00000 -0.00024 -0.00024 1.90225 A30 1.99488 -0.00001 0.00000 -0.00014 -0.00014 1.99474 A31 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A32 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A33 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A34 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A35 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A36 1.84395 0.00003 0.00000 0.00037 0.00037 1.84433 A37 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A38 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A39 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A40 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A41 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A42 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A43 2.15478 0.00002 0.00000 0.00105 0.00104 2.15583 A44 2.15477 0.00002 0.00000 0.00107 0.00107 2.15584 A45 1.86546 -0.00006 0.00000 -0.00001 0.00000 1.86546 A46 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A47 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A48 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A49 1.91910 -0.00013 0.00000 -0.00110 -0.00110 1.91799 A50 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91617 A51 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A52 1.91990 0.00011 0.00000 0.00078 0.00078 1.92068 A53 1.06126 -0.00005 0.00000 -0.00404 -0.00403 1.05724 A54 1.82260 0.00011 0.00000 0.00106 0.00106 1.82366 A55 1.82260 0.00011 0.00000 0.00106 0.00105 1.82365 D1 0.09827 -0.00001 0.00000 -0.00006 -0.00007 0.09820 D2 -1.75899 -0.00003 0.00000 -0.00092 -0.00092 -1.75991 D3 2.78648 0.00000 0.00000 -0.00216 -0.00216 2.78431 D4 2.99619 0.00000 0.00000 0.00070 0.00070 2.99689 D5 1.13894 -0.00002 0.00000 -0.00015 -0.00015 1.13879 D6 -0.59878 0.00001 0.00000 -0.00140 -0.00140 -0.60018 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89922 0.00001 0.00000 0.00078 0.00078 2.89999 D9 -2.89923 -0.00001 0.00000 -0.00073 -0.00073 -2.89997 D10 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D11 -0.98633 0.00000 0.00000 -0.00005 -0.00005 -0.98638 D12 1.25773 0.00000 0.00000 -0.00126 -0.00126 1.25647 D13 -3.01904 -0.00002 0.00000 -0.00119 -0.00119 -3.02023 D14 -3.11341 -0.00001 0.00000 -0.00028 -0.00028 -3.11369 D15 -0.86935 -0.00001 0.00000 -0.00149 -0.00149 -0.87084 D16 1.13706 -0.00003 0.00000 -0.00142 -0.00142 1.13564 D17 1.13308 0.00002 0.00000 -0.00012 -0.00012 1.13296 D18 -2.90604 0.00002 0.00000 -0.00133 -0.00133 -2.90738 D19 -0.89963 0.00000 0.00000 -0.00126 -0.00126 -0.90090 D20 0.56716 0.00000 0.00000 0.00135 0.00135 0.56851 D21 2.74851 -0.00001 0.00000 0.00063 0.00062 2.74913 D22 -1.53824 0.00002 0.00000 0.00126 0.00126 -1.53698 D23 -3.01199 0.00001 0.00000 -0.00058 -0.00058 -3.01257 D24 -0.83064 -0.00001 0.00000 -0.00131 -0.00131 -0.83195 D25 1.16580 0.00002 0.00000 -0.00067 -0.00067 1.16513 D26 -1.22290 -0.00005 0.00000 0.00031 0.00031 -1.22258 D27 0.95846 -0.00006 0.00000 -0.00041 -0.00041 0.95804 D28 2.95489 -0.00003 0.00000 0.00023 0.00022 2.95512 D29 -2.99621 0.00000 0.00000 -0.00065 -0.00065 -2.99686 D30 -1.13893 0.00002 0.00000 0.00016 0.00016 -1.13877 D31 0.59881 -0.00001 0.00000 0.00130 0.00130 0.60011 D32 -0.09830 0.00001 0.00000 0.00016 0.00016 -0.09813 D33 1.75899 0.00003 0.00000 0.00096 0.00096 1.75995 D34 -2.78646 0.00000 0.00000 0.00211 0.00211 -2.78435 D35 0.98632 0.00000 0.00000 0.00005 0.00005 0.98637 D36 -1.25774 0.00000 0.00000 0.00126 0.00126 -1.25649 D37 3.01903 0.00002 0.00000 0.00118 0.00119 3.02022 D38 3.11341 0.00001 0.00000 0.00027 0.00027 3.11368 D39 0.86935 0.00001 0.00000 0.00148 0.00148 0.87082 D40 -1.13706 0.00003 0.00000 0.00140 0.00141 -1.13566 D41 -1.13309 -0.00002 0.00000 0.00011 0.00011 -1.13297 D42 2.90604 -0.00002 0.00000 0.00132 0.00132 2.90736 D43 0.89963 0.00000 0.00000 0.00125 0.00125 0.90088 D44 -0.56718 0.00000 0.00000 -0.00123 -0.00123 -0.56841 D45 -2.74853 0.00001 0.00000 -0.00051 -0.00051 -2.74904 D46 1.53822 -0.00002 0.00000 -0.00114 -0.00114 1.53707 D47 3.01201 -0.00001 0.00000 0.00056 0.00056 3.01257 D48 0.83066 0.00001 0.00000 0.00128 0.00128 0.83194 D49 -1.16578 -0.00002 0.00000 0.00065 0.00065 -1.16513 D50 1.22289 0.00005 0.00000 -0.00030 -0.00030 1.22260 D51 -0.95846 0.00006 0.00000 0.00043 0.00043 -0.95803 D52 -2.95490 0.00003 0.00000 -0.00021 -0.00021 -2.95510 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.76741 -0.00010 0.00000 -0.00102 -0.00102 1.76639 D55 -2.00550 -0.00011 0.00000 -0.00332 -0.00332 -2.00882 D56 -1.76735 0.00010 0.00000 0.00084 0.00084 -1.76650 D57 0.00005 0.00000 0.00000 -0.00017 -0.00017 -0.00012 D58 2.51033 -0.00001 0.00000 -0.00248 -0.00247 2.50785 D59 2.00549 0.00011 0.00000 0.00336 0.00336 2.00885 D60 -2.51029 0.00001 0.00000 0.00235 0.00235 -2.50794 D61 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D62 1.90752 0.00008 0.00000 0.00185 0.00185 1.90937 D63 -0.09957 0.00005 0.00000 0.00044 0.00044 -0.09913 D64 -2.69900 0.00004 0.00000 0.00295 0.00295 -2.69606 D65 -1.90751 -0.00008 0.00000 -0.00185 -0.00185 -1.90936 D66 0.09960 -0.00005 0.00000 -0.00051 -0.00051 0.09908 D67 2.69897 -0.00004 0.00000 -0.00283 -0.00283 2.69614 D68 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D69 2.15940 -0.00001 0.00000 -0.00001 -0.00001 2.15939 D70 -2.08971 0.00001 0.00000 0.00012 0.00012 -2.08959 D71 -2.15938 0.00001 0.00000 -0.00011 -0.00011 -2.15949 D72 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D73 2.03408 0.00002 0.00000 0.00007 0.00007 2.03415 D74 2.08973 -0.00001 0.00000 -0.00025 -0.00025 2.08948 D75 -2.03406 -0.00002 0.00000 -0.00020 -0.00019 -2.03426 D76 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D77 -1.77940 0.00005 0.00000 0.00542 0.00542 -1.77398 D78 0.41229 0.00004 0.00000 0.00507 0.00507 0.41737 D79 2.48433 0.00004 0.00000 0.00518 0.00517 2.48950 D80 1.77939 -0.00005 0.00000 -0.00533 -0.00534 1.77405 D81 -0.41230 -0.00004 0.00000 -0.00498 -0.00499 -0.41729 D82 -2.48434 -0.00004 0.00000 -0.00508 -0.00508 -2.48942 D83 -0.44629 -0.00004 0.00000 -0.00511 -0.00511 -0.45140 D84 1.27604 0.00002 0.00000 -0.00515 -0.00515 1.27089 D85 0.44629 0.00004 0.00000 0.00507 0.00507 0.45136 D86 -1.27604 -0.00002 0.00000 0.00510 0.00510 -1.27094 D87 0.15936 -0.00006 0.00000 -0.00067 -0.00067 0.15869 D88 2.24086 0.00002 0.00000 0.00039 0.00039 2.24125 D89 -1.92797 0.00007 0.00000 0.00089 0.00089 -1.92708 D90 -0.15937 0.00006 0.00000 0.00069 0.00069 -0.15867 D91 -2.24087 -0.00002 0.00000 -0.00036 -0.00036 -2.24123 D92 1.92796 -0.00007 0.00000 -0.00086 -0.00086 1.92710 D93 0.47986 0.00003 0.00000 0.00168 0.00168 0.48153 D94 1.57955 0.00001 0.00000 -0.00220 -0.00220 1.57736 D95 -1.57955 -0.00001 0.00000 0.00219 0.00219 -1.57736 D96 -0.47986 -0.00003 0.00000 -0.00169 -0.00169 -0.48154 D97 2.59174 0.00001 0.00000 0.00194 0.00194 2.59368 D98 -2.59175 -0.00001 0.00000 -0.00194 -0.00193 -2.59368 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009826 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-2.768848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118748 0.704096 -0.656827 2 1 0 -2.684344 1.244668 -1.413321 3 6 0 -1.176397 1.364668 0.116533 4 1 0 -1.074608 2.444923 0.022846 5 6 0 -2.118841 -0.703693 -0.657014 6 1 0 -2.684509 -1.243988 -1.413653 7 6 0 -1.176610 -1.364610 0.116186 8 1 0 -1.074943 -2.444849 0.022186 9 6 0 0.740084 0.694700 -0.998610 10 6 0 0.740044 -0.694490 -0.998822 11 6 0 -0.728506 0.778919 1.440150 12 6 0 -0.728590 -0.779275 1.439937 13 1 0 0.460708 1.344776 -1.810949 14 1 0 0.460545 -1.344331 -1.811303 15 1 0 0.254766 1.183389 1.704251 16 1 0 -1.416895 1.141778 2.216028 17 1 0 0.254653 -1.183926 1.703879 18 1 0 -1.416975 -1.142271 2.215756 19 8 0 1.822806 1.147798 -0.248559 20 8 0 1.822701 -1.147905 -0.248891 21 6 0 2.430290 -0.000164 0.336174 22 1 0 3.507340 -0.000185 0.122673 23 1 0 2.261552 -0.000318 1.421789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088301 0.000000 3 C 1.386531 2.151455 0.000000 4 H 2.140715 2.468692 1.089077 0.000000 5 C 1.407790 2.165157 2.400978 3.386210 0.000000 6 H 2.165156 2.488656 3.379491 4.273567 1.088302 7 C 2.400983 3.379495 2.729278 3.812041 1.386524 8 H 3.386214 4.273568 3.812035 4.889772 2.140714 9 C 2.879206 3.493016 2.316312 2.720250 3.200881 10 C 3.200890 3.957092 3.026037 3.767318 2.879260 11 C 2.517079 3.490634 1.515147 2.214522 2.920490 12 C 2.920505 4.007793 2.558988 3.538831 2.517084 13 H 2.897596 3.171669 2.528972 2.632551 3.490253 14 H 3.490218 4.092876 3.706050 4.480987 2.897590 15 H 3.382009 4.285019 2.145213 2.487132 3.843262 16 H 2.989558 3.845671 2.124946 2.573984 3.486095 17 H 3.843253 4.924704 3.326094 4.214422 3.381998 18 H 3.486157 4.524810 3.278621 4.218297 2.989611 19 O 3.987406 4.656228 3.029116 3.186095 4.373949 20 O 4.373940 5.233905 3.929523 4.623490 3.987435 21 C 4.709117 5.547055 3.862538 4.284966 4.709136 22 H 5.723329 6.499683 4.878550 5.194493 5.723350 23 H 4.899375 5.835215 3.922547 4.366487 4.899388 6 7 8 9 10 6 H 0.000000 7 C 2.151445 0.000000 8 H 2.468684 1.089077 0.000000 9 C 3.957096 3.026094 3.767375 0.000000 10 C 3.493078 2.316434 2.720366 1.389190 0.000000 11 C 4.007778 2.558983 3.538830 2.848051 3.205644 12 C 3.490638 1.515142 2.214524 3.205638 2.848090 13 H 4.092912 3.706135 4.481056 1.077285 2.212732 14 H 3.171680 2.529012 2.632592 2.212749 1.077283 15 H 4.924716 3.326122 4.214449 2.789231 3.326940 16 H 4.524744 3.278575 4.218266 3.896965 4.284802 17 H 4.285007 2.145211 2.487136 3.326910 2.789220 18 H 3.845725 2.124948 2.573995 4.284801 3.897019 19 O 5.233925 3.929597 4.623566 1.392897 2.264794 20 O 4.656269 3.029210 3.186203 2.264803 1.392885 21 C 5.547086 3.862621 4.285059 2.263025 2.263015 22 H 6.499718 4.878635 5.194592 3.065591 3.065573 23 H 5.835235 3.922608 4.366557 2.942150 2.942146 11 12 13 14 15 11 C 0.000000 12 C 1.558194 0.000000 13 H 3.507715 4.061315 0.000000 14 H 4.061277 3.507690 2.689107 0.000000 15 H 1.095523 2.211086 3.524924 4.334840 0.000000 16 H 1.098879 2.183238 4.447825 5.091651 1.748742 17 H 2.211088 1.095524 4.334836 3.524858 2.367315 18 H 2.183237 1.098880 5.091704 4.447821 2.909476 19 O 3.081720 3.615833 2.082108 3.241702 2.504692 20 O 3.615822 3.081739 3.241683 2.082110 3.421713 21 C 3.435654 3.435670 3.209089 3.209103 2.829370 22 H 4.503902 4.503916 3.850945 3.850967 3.805452 23 H 3.089983 3.089992 3.937374 3.937370 2.346942 16 17 18 19 20 16 H 0.000000 17 H 2.909513 0.000000 18 H 2.284049 1.748741 0.000000 19 O 4.070613 3.421703 4.670487 0.000000 20 O 4.670488 2.504673 4.070629 2.295703 0.000000 21 C 4.431559 2.829365 4.431556 1.424348 1.424351 22 H 5.471225 3.805447 5.471219 2.072035 2.072035 23 H 3.932705 2.346944 3.932684 2.073820 2.073818 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098650 1.799913 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 -2.110176 0.703954 -0.725737 2 1 0 -2.650184 1.244431 -1.500770 3 6 0 -1.194231 1.364637 0.078632 4 1 0 -1.089405 2.444887 -0.011704 5 6 0 -2.110212 -0.703835 -0.725790 6 1 0 -2.650248 -1.244224 -1.500866 7 6 0 -1.194335 -1.364642 0.078543 8 1 0 -1.089543 -2.444885 -0.011901 9 6 0 0.758485 0.694636 -0.971750 10 6 0 0.758501 -0.694554 -0.971828 11 6 0 -0.790821 0.779031 1.416539 12 6 0 -0.790842 -0.779162 1.416475 13 1 0 0.506401 1.344624 -1.793038 14 1 0 0.506345 -1.344484 -1.793136 15 1 0 0.183058 1.183565 1.713328 16 1 0 -1.504778 1.141939 2.168934 17 1 0 0.183041 -1.183749 1.713182 18 1 0 -1.504768 -1.142110 2.168882 19 8 0 1.815509 1.147848 -0.185964 20 8 0 1.815498 -1.147855 -0.186077 21 6 0 2.403146 -0.000034 0.418864 22 1 0 3.486731 -0.000034 0.241491 23 1 0 2.198207 -0.000091 1.498231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100664 1.0129557 0.9488519 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 650.5601079323 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\Endo\endo_b3lyp_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000344 0.000006 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) = -500.488668690 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 0.000034223 0.000052826 0.000005381 2 1 -0.000004779 0.000004466 0.000007975 3 6 -0.000105519 -0.000010540 0.000023458 4 1 0.000028698 -0.000005876 -0.000014309 5 6 0.000031698 -0.000052542 0.000004493 6 1 -0.000004859 -0.000004347 0.000008095 7 6 -0.000102028 0.000009852 0.000022706 8 1 0.000027802 0.000005769 -0.000013857 9 6 0.000056347 -0.000130968 -0.000035234 10 6 0.000051506 0.000130424 -0.000033535 11 6 0.000006420 0.000002414 -0.000036428 12 6 0.000006338 -0.000002255 -0.000035290 13 1 -0.000023758 0.000017814 0.000032233 14 1 -0.000022652 -0.000017821 0.000031261 15 1 -0.000002965 -0.000010129 0.000046966 16 1 -0.000012108 0.000000373 -0.000006317 17 1 -0.000003488 0.000010188 0.000046560 18 1 -0.000011968 -0.000000271 -0.000006371 19 8 -0.000012521 0.000070041 -0.000020256 20 8 -0.000011954 -0.000069849 -0.000020756 21 6 0.000095330 0.000000172 -0.000002699 22 1 -0.000003053 0.000000192 -0.000014778 23 1 -0.000016711 0.000000068 0.000010699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130968 RMS 0.000039422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049749 RMS 0.000012882 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 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01440 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09330 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18891 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30384 Eigenvalues --- 0.30980 0.32064 0.33287 0.33983 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R10 R5 D60 D58 D67 1 -0.56711 -0.56629 0.16941 -0.16899 -0.14609 D64 R12 D54 D56 D31 1 0.14570 0.13202 0.11813 -0.11756 0.10477 RFO step: Lambda0=2.256746128D-07 Lambda=-9.77037701D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115207 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.62016 -0.00004 0.00000 0.00014 0.00014 2.62030 R3 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R4 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R5 4.37720 0.00004 0.00000 -0.00104 -0.00104 4.37615 R6 2.86321 -0.00001 0.00000 -0.00009 -0.00009 2.86313 R7 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R8 2.62015 -0.00004 0.00000 0.00022 0.00022 2.62037 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 4.37743 0.00004 0.00000 -0.00230 -0.00230 4.37513 R11 2.86320 -0.00001 0.00000 -0.00003 -0.00003 2.86317 R12 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R13 2.03577 -0.00001 0.00000 -0.00004 -0.00004 2.03573 R14 2.63219 0.00002 0.00000 -0.00002 -0.00002 2.63218 R15 2.03577 -0.00001 0.00000 -0.00001 -0.00001 2.03576 R16 2.63217 0.00002 0.00000 0.00012 0.00012 2.63229 R17 2.94456 -0.00001 0.00000 -0.00006 -0.00007 2.94449 R18 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R19 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R20 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R21 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R22 4.43508 0.00001 0.00000 0.00844 0.00844 4.44352 R23 4.43508 0.00001 0.00000 0.00848 0.00848 4.44357 R24 2.69163 0.00003 0.00000 0.00035 0.00035 2.69198 R25 2.69163 0.00003 0.00000 0.00031 0.00031 2.69194 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 A1 2.09935 0.00000 0.00000 0.00002 0.00002 2.09937 A2 2.09046 0.00000 0.00000 0.00008 0.00008 2.09054 A3 2.06751 0.00000 0.00000 -0.00007 -0.00007 2.06744 A4 2.08071 0.00000 0.00000 0.00017 0.00017 2.08088 A5 1.72744 0.00000 0.00000 -0.00017 -0.00017 1.72727 A6 2.09900 0.00000 0.00000 -0.00027 -0.00027 2.09874 A7 1.73975 -0.00001 0.00000 -0.00049 -0.00050 1.73925 A8 2.01638 0.00000 0.00000 0.00006 0.00006 2.01644 A9 1.63501 0.00000 0.00000 0.00077 0.00077 1.63578 A10 2.09045 0.00001 0.00000 0.00009 0.00009 2.09055 A11 2.06753 0.00000 0.00000 -0.00016 -0.00016 2.06736 A12 2.09934 0.00000 0.00000 0.00006 0.00006 2.09940 A13 2.08072 0.00000 0.00000 0.00012 0.00012 2.08084 A14 1.72740 0.00000 0.00000 0.00007 0.00008 1.72747 A15 2.09903 0.00000 0.00000 -0.00040 -0.00040 2.09863 A16 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A17 2.01639 0.00000 0.00000 0.00000 0.00000 2.01639 A18 1.63496 0.00000 0.00000 0.00105 0.00105 1.63601 A19 1.86428 0.00000 0.00000 -0.00008 -0.00008 1.86420 A20 1.54472 -0.00002 0.00000 -0.00072 -0.00072 1.54400 A21 1.86483 0.00000 0.00000 0.00070 0.00070 1.86553 A22 2.21845 0.00001 0.00000 0.00009 0.00009 2.21854 A23 1.90223 0.00002 0.00000 0.00016 0.00016 1.90238 A24 1.99472 -0.00002 0.00000 -0.00014 -0.00014 1.99458 A25 1.86423 0.00000 0.00000 0.00020 0.00020 1.86443 A26 1.54465 -0.00002 0.00000 -0.00031 -0.00031 1.54434 A27 1.86482 0.00000 0.00000 0.00077 0.00076 1.86558 A28 2.21849 0.00001 0.00000 -0.00012 -0.00012 2.21836 A29 1.90225 0.00002 0.00000 0.00002 0.00002 1.90227 A30 1.99474 -0.00002 0.00000 -0.00027 -0.00027 1.99447 A31 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A32 1.91048 0.00001 0.00000 0.00062 0.00063 1.91110 A33 1.87965 -0.00001 0.00000 -0.00023 -0.00023 1.87943 A34 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A35 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A36 1.84433 0.00000 0.00000 -0.00009 -0.00009 1.84424 A37 1.96759 0.00000 0.00000 -0.00005 -0.00005 1.96753 A38 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A39 1.87966 -0.00001 0.00000 -0.00027 -0.00027 1.87938 A40 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A41 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A42 1.84432 0.00000 0.00000 -0.00006 -0.00006 1.84426 A43 2.15583 0.00001 0.00000 0.00006 0.00005 2.15588 A44 2.15584 0.00001 0.00000 -0.00002 -0.00003 2.15581 A45 1.86546 -0.00001 0.00000 -0.00001 -0.00001 1.86545 A46 1.86545 -0.00001 0.00000 0.00002 0.00002 1.86547 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91617 0.00000 0.00000 -0.00004 -0.00004 1.91613 A49 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91788 A50 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91616 A51 1.91799 -0.00001 0.00000 -0.00007 -0.00007 1.91792 A52 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05724 -0.00001 0.00000 -0.00238 -0.00238 1.05486 A54 1.82366 0.00001 0.00000 -0.00016 -0.00016 1.82351 A55 1.82365 0.00001 0.00000 -0.00009 -0.00009 1.82356 D1 0.09820 -0.00001 0.00000 -0.00082 -0.00082 0.09738 D2 -1.75991 0.00000 0.00000 -0.00017 -0.00017 -1.76008 D3 2.78431 0.00000 0.00000 -0.00091 -0.00091 2.78341 D4 2.99689 -0.00001 0.00000 -0.00067 -0.00067 2.99623 D5 1.13879 0.00000 0.00000 -0.00002 -0.00002 1.13877 D6 -0.60018 0.00000 0.00000 -0.00076 -0.00076 -0.60093 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89999 0.00000 0.00000 -0.00002 -0.00002 2.89997 D9 -2.89997 0.00000 0.00000 -0.00014 -0.00014 -2.90011 D10 0.00003 0.00000 0.00000 -0.00017 -0.00017 -0.00014 D11 -0.98638 0.00000 0.00000 -0.00010 -0.00010 -0.98648 D12 1.25647 0.00000 0.00000 -0.00029 -0.00029 1.25618 D13 -3.02023 -0.00002 0.00000 -0.00058 -0.00058 -3.02082 D14 -3.11369 0.00000 0.00000 -0.00008 -0.00008 -3.11377 D15 -0.87084 0.00001 0.00000 -0.00026 -0.00026 -0.87111 D16 1.13564 -0.00002 0.00000 -0.00056 -0.00056 1.13508 D17 1.13296 0.00000 0.00000 -0.00023 -0.00023 1.13272 D18 -2.90738 0.00001 0.00000 -0.00042 -0.00042 -2.90780 D19 -0.90090 -0.00002 0.00000 -0.00072 -0.00072 -0.90161 D20 0.56851 0.00000 0.00000 0.00064 0.00064 0.56914 D21 2.74913 0.00000 0.00000 0.00088 0.00088 2.75002 D22 -1.53698 0.00000 0.00000 0.00098 0.00098 -1.53600 D23 -3.01257 0.00001 0.00000 0.00058 0.00058 -3.01199 D24 -0.83195 0.00001 0.00000 0.00083 0.00083 -0.83112 D25 1.16513 0.00001 0.00000 0.00092 0.00092 1.16605 D26 -1.22258 0.00000 0.00000 0.00042 0.00043 -1.22216 D27 0.95804 0.00000 0.00000 0.00067 0.00067 0.95872 D28 2.95512 0.00000 0.00000 0.00077 0.00077 2.95588 D29 -2.99686 0.00001 0.00000 0.00045 0.00045 -2.99641 D30 -1.13877 0.00000 0.00000 -0.00005 -0.00005 -1.13882 D31 0.60011 0.00000 0.00000 0.00114 0.00114 0.60125 D32 -0.09813 0.00001 0.00000 0.00044 0.00044 -0.09770 D33 1.75995 0.00000 0.00000 -0.00006 -0.00006 1.75989 D34 -2.78435 0.00000 0.00000 0.00112 0.00112 -2.78323 D35 0.98637 0.00000 0.00000 0.00016 0.00016 0.98653 D36 -1.25649 0.00000 0.00000 0.00036 0.00036 -1.25612 D37 3.02022 0.00002 0.00000 0.00066 0.00066 3.02088 D38 3.11368 0.00000 0.00000 0.00017 0.00017 3.11384 D39 0.87082 -0.00001 0.00000 0.00037 0.00037 0.87119 D40 -1.13566 0.00002 0.00000 0.00066 0.00067 -1.13499 D41 -1.13297 0.00000 0.00000 0.00032 0.00032 -1.13265 D42 2.90736 -0.00001 0.00000 0.00052 0.00052 2.90788 D43 0.90088 0.00002 0.00000 0.00082 0.00082 0.90170 D44 -0.56841 0.00000 0.00000 -0.00118 -0.00118 -0.56959 D45 -2.74904 0.00000 0.00000 -0.00143 -0.00143 -2.75047 D46 1.53707 0.00000 0.00000 -0.00153 -0.00153 1.53554 D47 3.01257 -0.00001 0.00000 -0.00055 -0.00055 3.01202 D48 0.83194 -0.00001 0.00000 -0.00080 -0.00080 0.83114 D49 -1.16513 -0.00001 0.00000 -0.00090 -0.00090 -1.16603 D50 1.22260 0.00000 0.00000 -0.00053 -0.00053 1.22207 D51 -0.95803 0.00000 0.00000 -0.00078 -0.00078 -0.95881 D52 -2.95510 0.00000 0.00000 -0.00088 -0.00088 -2.95598 D53 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D54 1.76639 -0.00002 0.00000 -0.00032 -0.00031 1.76608 D55 -2.00882 -0.00001 0.00000 -0.00102 -0.00102 -2.00985 D56 -1.76650 0.00002 0.00000 0.00097 0.00097 -1.76554 D57 -0.00012 0.00000 0.00000 0.00067 0.00067 0.00055 D58 2.50785 0.00001 0.00000 -0.00004 -0.00004 2.50781 D59 2.00885 0.00001 0.00000 0.00084 0.00084 2.00969 D60 -2.50794 -0.00001 0.00000 0.00054 0.00054 -2.50740 D61 0.00003 0.00000 0.00000 -0.00017 -0.00017 -0.00014 D62 1.90937 0.00001 0.00000 0.00110 0.00110 1.91047 D63 -0.09913 0.00000 0.00000 0.00076 0.00076 -0.09837 D64 -2.69606 -0.00002 0.00000 0.00057 0.00057 -2.69549 D65 -1.90936 -0.00001 0.00000 -0.00113 -0.00113 -1.91049 D66 0.09908 0.00000 0.00000 -0.00048 -0.00048 0.09860 D67 2.69614 0.00002 0.00000 -0.00105 -0.00105 2.69509 D68 -0.00005 0.00000 0.00000 0.00029 0.00029 0.00024 D69 2.15939 0.00001 0.00000 0.00097 0.00097 2.16037 D70 -2.08959 0.00001 0.00000 0.00075 0.00075 -2.08884 D71 -2.15949 -0.00001 0.00000 -0.00038 -0.00038 -2.15987 D72 -0.00005 0.00000 0.00000 0.00030 0.00030 0.00025 D73 2.03415 0.00000 0.00000 0.00008 0.00008 2.03423 D74 2.08948 -0.00001 0.00000 -0.00012 -0.00012 2.08937 D75 -2.03426 0.00000 0.00000 0.00056 0.00056 -2.03369 D76 -0.00006 0.00000 0.00000 0.00034 0.00034 0.00028 D77 -1.77398 0.00001 0.00000 0.00308 0.00308 -1.77090 D78 0.41737 0.00001 0.00000 0.00335 0.00335 0.42072 D79 2.48950 0.00001 0.00000 0.00309 0.00309 2.49259 D80 1.77405 -0.00001 0.00000 -0.00352 -0.00352 1.77053 D81 -0.41729 -0.00001 0.00000 -0.00381 -0.00381 -0.42110 D82 -2.48942 -0.00001 0.00000 -0.00357 -0.00357 -2.49299 D83 -0.45140 -0.00001 0.00000 -0.00351 -0.00351 -0.45490 D84 1.27089 -0.00001 0.00000 -0.00395 -0.00395 1.26694 D85 0.45136 0.00001 0.00000 0.00371 0.00371 0.45507 D86 -1.27094 0.00001 0.00000 0.00426 0.00426 -1.26668 D87 0.15869 0.00000 0.00000 -0.00105 -0.00105 0.15764 D88 2.24125 0.00000 0.00000 -0.00108 -0.00108 2.24016 D89 -1.92708 0.00002 0.00000 -0.00091 -0.00091 -1.92799 D90 -0.15867 0.00000 0.00000 0.00095 0.00095 -0.15772 D91 -2.24123 0.00000 0.00000 0.00100 0.00100 -2.24023 D92 1.92710 -0.00002 0.00000 0.00078 0.00078 1.92788 D93 0.48153 -0.00001 0.00000 0.00122 0.00122 0.48275 D94 1.57736 -0.00001 0.00000 -0.00131 -0.00131 1.57605 D95 -1.57736 0.00001 0.00000 0.00133 0.00132 -1.57604 D96 -0.48154 0.00001 0.00000 -0.00120 -0.00120 -0.48274 D97 2.59368 0.00000 0.00000 0.00124 0.00124 2.59492 D98 -2.59368 0.00000 0.00000 -0.00129 -0.00129 -2.59497 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006387 0.001800 NO RMS Displacement 0.001152 0.001200 YES Predicted change in Energy=-3.756784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118353 0.704065 -0.657043 2 1 0 -2.683873 1.244702 -1.413546 3 6 0 -1.176153 1.364618 0.116650 4 1 0 -1.073785 2.444789 0.022742 5 6 0 -2.118360 -0.703691 -0.657278 6 1 0 -2.683880 -1.244080 -1.413953 7 6 0 -1.175997 -1.364434 0.116115 8 1 0 -1.073733 -2.444597 0.021978 9 6 0 0.739938 0.694657 -0.998023 10 6 0 0.739715 -0.694560 -0.998135 11 6 0 -0.729581 0.778959 1.440700 12 6 0 -0.729673 -0.779200 1.440464 13 1 0 0.459951 1.344773 -1.810092 14 1 0 0.459928 -1.344315 -1.810579 15 1 0 0.253324 1.183287 1.706464 16 1 0 -1.419094 1.141695 2.215660 17 1 0 0.253115 -1.183714 1.706351 18 1 0 -1.419442 -1.142094 2.215115 19 8 0 1.823223 1.147870 -0.248870 20 8 0 1.823046 -1.148116 -0.249149 21 6 0 2.431829 -0.000253 0.334836 22 1 0 3.508467 -0.000295 0.119293 23 1 0 2.264911 -0.000353 1.420741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088300 0.000000 3 C 1.386605 2.151534 0.000000 4 H 2.140877 2.468910 1.089068 0.000000 5 C 1.407756 2.165175 2.400962 3.386221 0.000000 6 H 2.165179 2.488782 3.379540 4.273670 1.088297 7 C 2.400936 3.379518 2.729052 3.811738 1.386638 8 H 3.386204 4.273665 3.811768 4.889387 2.140885 9 C 2.878573 3.492519 2.315761 2.719286 3.200211 10 C 3.200164 3.956546 3.025477 3.766495 2.878343 11 C 2.516908 3.490400 1.515101 2.214515 2.920354 12 C 2.920281 4.007549 2.558863 3.538708 2.516878 13 H 2.896149 3.170314 2.527758 2.630905 3.488964 14 H 3.489131 4.091959 3.705305 4.480028 2.896216 15 H 3.382406 4.285482 2.145645 2.487474 3.843546 16 H 2.988797 3.844660 2.124749 2.574138 3.485426 17 H 3.843592 4.925126 3.326252 4.214409 3.382463 18 H 3.485122 4.523579 3.278163 4.218023 2.988532 19 O 3.987429 4.656153 3.029330 3.185659 4.373917 20 O 4.373967 5.233901 3.929737 4.623259 3.987325 21 C 4.709994 5.547717 3.863678 4.285436 4.709919 22 H 5.723628 6.499591 4.879411 5.194688 5.723548 23 H 4.901673 5.837277 3.924884 4.368067 4.901623 6 7 8 9 10 6 H 0.000000 7 C 2.151582 0.000000 8 H 2.468950 1.089070 0.000000 9 C 3.956542 3.025222 3.766261 0.000000 10 C 3.492260 2.315218 2.718797 1.389217 0.000000 11 C 4.007620 2.558895 3.538718 2.848502 3.205933 12 C 3.490378 1.515125 2.214504 3.205968 2.848338 13 H 4.091791 3.704916 4.479732 1.077265 2.212786 14 H 3.170313 2.527609 2.630780 2.212704 1.077278 15 H 4.925066 3.326116 4.214275 2.791021 3.328324 16 H 4.523903 3.278394 4.218176 3.897309 4.284946 17 H 4.285544 2.145664 2.487462 3.328500 2.791110 18 H 3.844391 2.124736 2.574078 4.284954 3.897079 19 O 5.233815 3.929403 4.622936 1.392888 2.264937 20 O 4.656003 3.028939 3.185233 2.264895 1.392947 21 C 5.547598 3.863320 4.285052 2.263163 2.263211 22 H 6.499462 4.879046 5.194289 3.065307 3.065394 23 H 5.837198 3.924616 4.367770 2.942618 2.942636 11 12 13 14 15 11 C 0.000000 12 C 1.558158 0.000000 13 H 3.507532 4.061105 0.000000 14 H 4.061285 3.507675 2.689088 0.000000 15 H 1.095542 2.210971 3.526320 4.336017 0.000000 16 H 1.098894 2.183132 4.447328 5.091323 1.748711 17 H 2.210960 1.095536 4.336058 3.526665 2.367001 18 H 2.183133 1.098890 5.091062 4.447374 2.909341 19 O 3.083432 3.617281 2.081993 3.241681 2.507821 20 O 3.617335 3.083386 3.241769 2.081982 3.424017 21 C 3.438695 3.438643 3.209067 3.209003 2.833375 22 H 4.507150 4.507106 3.850348 3.850245 3.809977 23 H 3.094302 3.094272 3.937705 3.937719 2.351408 16 17 18 19 20 16 H 0.000000 17 H 2.909159 0.000000 18 H 2.283789 1.748720 0.000000 19 O 4.072661 3.424093 4.672262 0.000000 20 O 4.672258 2.507974 4.072636 2.295986 0.000000 21 C 4.435217 2.833449 4.435261 1.424535 1.424516 22 H 5.475376 3.810058 5.475441 2.072166 2.072169 23 H 3.938027 2.351433 3.938154 2.073911 2.073919 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800055 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 -2.109640 0.703616 -0.726930 2 1 0 -2.649303 1.243933 -1.502313 3 6 0 -1.194217 1.364537 0.077965 4 1 0 -1.088842 2.444688 -0.012796 5 6 0 -2.109495 -0.704140 -0.726685 6 1 0 -2.649041 -1.244849 -1.501872 7 6 0 -1.193764 -1.364515 0.078366 8 1 0 -1.088264 -2.444698 -0.011889 9 6 0 0.758550 0.694418 -0.971030 10 6 0 0.758473 -0.694799 -0.970675 11 6 0 -0.792627 0.779376 1.416562 12 6 0 -0.792551 -0.778783 1.416855 13 1 0 0.506125 1.344228 -1.792326 14 1 0 0.506394 -1.344860 -1.791897 15 1 0 0.180685 1.183905 1.715283 16 1 0 -1.507995 1.142295 2.167632 17 1 0 0.180722 -1.183095 1.715971 18 1 0 -1.508091 -1.141494 2.167855 19 8 0 1.815828 1.148008 -0.185818 20 8 0 1.815897 -1.147979 -0.185320 21 6 0 2.404460 0.000151 0.418531 22 1 0 3.487772 0.000159 0.239530 23 1 0 2.200906 0.000399 1.498170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100545 1.0126948 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 650.5228667681 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\Endo\endo_b3lyp_TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 0.000190 -0.000029 Ang= 0.03 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) = -500.488668966 A.U. after 8 cycles NFock= 8 Conv=0.92D-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 -0.000008676 -0.000012435 -0.000005330 2 1 -0.000000215 -0.000001092 -0.000000655 3 6 0.000020795 -0.000006883 -0.000004313 4 1 -0.000004879 0.000000794 -0.000002503 5 6 0.000005203 0.000010336 -0.000002089 6 1 0.000000376 0.000000628 -0.000001302 7 6 0.000003890 0.000011255 0.000000203 8 1 -0.000000210 0.000000088 -0.000005367 9 6 -0.000015150 0.000031148 0.000018836 10 6 0.000009609 -0.000029294 0.000010537 11 6 -0.000007032 0.000005283 0.000014646 12 6 -0.000006648 -0.000006519 0.000009215 13 1 0.000005705 0.000001959 -0.000004291 14 1 -0.000000343 -0.000001992 0.000001011 15 1 0.000007982 0.000005037 -0.000009886 16 1 0.000003578 -0.000001485 0.000000908 17 1 0.000010456 -0.000005418 -0.000008334 18 1 0.000003283 0.000001143 0.000001473 19 8 0.000016805 -0.000052164 0.000016184 20 8 0.000011562 0.000051336 0.000018020 21 6 -0.000044663 -0.000000836 -0.000039546 22 1 -0.000001139 -0.000000918 -0.000003334 23 1 -0.000010288 0.000000027 -0.000004082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052164 RMS 0.000014605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044425 RMS 0.000006119 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 --- -0.03931 0.00053 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01474 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 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16201 Eigenvalues --- 0.16906 0.18892 0.23007 0.23904 0.25516 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32066 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R10 R5 D60 D58 D67 1 -0.56609 -0.56406 0.17198 -0.17119 -0.14873 D64 R12 D54 D56 D31 1 0.14798 0.13151 0.11603 -0.11509 0.10618 RFO step: Lambda0=1.112294449D-08 Lambda=-8.09634280D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030938 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R2 2.62030 0.00001 0.00000 0.00006 0.00006 2.62037 R3 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R4 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R5 4.37615 -0.00001 0.00000 -0.00141 -0.00141 4.37474 R6 2.86313 0.00000 0.00000 0.00009 0.00009 2.86321 R7 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R8 2.62037 0.00000 0.00000 -0.00014 -0.00014 2.62023 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 4.37513 -0.00001 0.00000 0.00190 0.00190 4.37703 R11 2.86317 0.00000 0.00000 -0.00006 -0.00006 2.86311 R12 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R13 2.03573 0.00000 0.00000 0.00004 0.00004 2.03577 R14 2.63218 -0.00001 0.00000 0.00014 0.00014 2.63232 R15 2.03576 0.00000 0.00000 -0.00004 -0.00004 2.03572 R16 2.63229 -0.00002 0.00000 -0.00022 -0.00022 2.63207 R17 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R18 2.07028 0.00000 0.00000 0.00000 0.00000 2.07027 R19 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R20 2.07026 0.00000 0.00000 0.00004 0.00004 2.07030 R21 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R22 4.44352 0.00000 0.00000 -0.00160 -0.00160 4.44192 R23 4.44357 -0.00001 0.00000 -0.00178 -0.00178 4.44178 R24 2.69198 -0.00004 0.00000 -0.00024 -0.00024 2.69174 R25 2.69194 -0.00004 0.00000 -0.00012 -0.00012 2.69182 R26 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 A1 2.09937 0.00000 0.00000 0.00005 0.00005 2.09942 A2 2.09054 0.00000 0.00000 0.00002 0.00002 2.09055 A3 2.06744 0.00000 0.00000 -0.00011 -0.00011 2.06733 A4 2.08088 0.00000 0.00000 -0.00010 -0.00010 2.08078 A5 1.72727 0.00000 0.00000 0.00031 0.00031 1.72758 A6 2.09874 0.00000 0.00000 -0.00009 -0.00009 2.09865 A7 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A8 2.01644 0.00000 0.00000 -0.00007 -0.00007 2.01637 A9 1.63578 0.00000 0.00000 0.00025 0.00025 1.63603 A10 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A11 2.06736 0.00000 0.00000 0.00013 0.00013 2.06750 A12 2.09940 0.00000 0.00000 -0.00006 -0.00006 2.09935 A13 2.08084 0.00000 0.00000 0.00002 0.00002 2.08086 A14 1.72747 0.00000 0.00000 -0.00035 -0.00035 1.72712 A15 2.09863 0.00000 0.00000 0.00027 0.00027 2.09889 A16 1.73926 0.00000 0.00000 -0.00001 -0.00001 1.73925 A17 2.01639 0.00000 0.00000 0.00009 0.00009 2.01648 A18 1.63601 0.00000 0.00000 -0.00049 -0.00049 1.63552 A19 1.86420 0.00000 0.00000 0.00035 0.00035 1.86455 A20 1.54400 0.00000 0.00000 0.00053 0.00053 1.54453 A21 1.86553 0.00001 0.00000 0.00008 0.00008 1.86560 A22 2.21854 0.00000 0.00000 -0.00020 -0.00020 2.21834 A23 1.90238 -0.00001 0.00000 -0.00022 -0.00022 1.90216 A24 1.99458 0.00000 0.00000 -0.00017 -0.00017 1.99441 A25 1.86443 0.00000 0.00000 -0.00039 -0.00039 1.86404 A26 1.54434 0.00000 0.00000 -0.00056 -0.00056 1.54378 A27 1.86558 0.00001 0.00000 -0.00010 -0.00010 1.86548 A28 2.21836 0.00000 0.00000 0.00036 0.00036 2.21872 A29 1.90227 -0.00001 0.00000 0.00013 0.00013 1.90240 A30 1.99447 0.00000 0.00000 0.00018 0.00018 1.99465 A31 1.96752 0.00000 0.00000 0.00001 0.00001 1.96753 A32 1.91110 -0.00001 0.00000 -0.00008 -0.00008 1.91102 A33 1.87943 0.00000 0.00000 -0.00001 -0.00001 1.87941 A34 1.94890 0.00000 0.00000 0.00001 0.00001 1.94891 A35 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A36 1.84424 0.00000 0.00000 0.00006 0.00006 1.84430 A37 1.96753 0.00000 0.00000 -0.00003 -0.00003 1.96750 A38 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A39 1.87938 0.00000 0.00000 0.00012 0.00012 1.87951 A40 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A41 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A42 1.84426 0.00000 0.00000 -0.00002 -0.00002 1.84424 A43 2.15588 -0.00001 0.00000 -0.00020 -0.00020 2.15568 A44 2.15581 -0.00001 0.00000 0.00004 0.00004 2.15585 A45 1.86545 0.00001 0.00000 0.00003 0.00003 1.86548 A46 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A48 1.91613 0.00000 0.00000 0.00005 0.00005 1.91618 A49 1.91788 0.00000 0.00000 0.00004 0.00004 1.91792 A50 1.91616 0.00000 0.00000 -0.00004 -0.00004 1.91612 A51 1.91792 0.00000 0.00000 -0.00007 -0.00007 1.91785 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A53 1.05486 0.00001 0.00000 0.00048 0.00048 1.05534 A54 1.82351 0.00000 0.00000 0.00033 0.00033 1.82384 A55 1.82356 0.00000 0.00000 0.00014 0.00014 1.82371 D1 0.09738 0.00000 0.00000 0.00050 0.00050 0.09788 D2 -1.76008 0.00000 0.00000 0.00033 0.00033 -1.75975 D3 2.78341 0.00000 0.00000 -0.00014 -0.00014 2.78326 D4 2.99623 0.00000 0.00000 0.00029 0.00029 2.99651 D5 1.13877 0.00000 0.00000 0.00011 0.00011 1.13888 D6 -0.60093 0.00000 0.00000 -0.00036 -0.00036 -0.60129 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89997 0.00000 0.00000 0.00023 0.00023 2.90021 D9 -2.90011 0.00000 0.00000 0.00021 0.00021 -2.89990 D10 -0.00014 0.00000 0.00000 0.00044 0.00044 0.00031 D11 -0.98648 0.00000 0.00000 -0.00008 -0.00008 -0.98656 D12 1.25618 0.00000 0.00000 -0.00003 -0.00003 1.25616 D13 -3.02082 0.00001 0.00000 -0.00003 -0.00003 -3.02085 D14 -3.11377 0.00000 0.00000 -0.00007 -0.00007 -3.11385 D15 -0.87111 0.00000 0.00000 -0.00002 -0.00002 -0.87113 D16 1.13508 0.00001 0.00000 -0.00002 -0.00002 1.13505 D17 1.13272 0.00000 0.00000 -0.00006 -0.00006 1.13266 D18 -2.90780 0.00000 0.00000 -0.00001 -0.00001 -2.90781 D19 -0.90161 0.00001 0.00000 -0.00001 -0.00001 -0.90163 D20 0.56914 0.00000 0.00000 0.00058 0.00058 0.56972 D21 2.75002 0.00000 0.00000 0.00054 0.00054 2.75055 D22 -1.53600 0.00000 0.00000 0.00056 0.00056 -1.53544 D23 -3.01199 0.00000 0.00000 -0.00005 -0.00005 -3.01204 D24 -0.83112 0.00000 0.00000 -0.00009 -0.00009 -0.83121 D25 1.16605 0.00000 0.00000 -0.00007 -0.00007 1.16598 D26 -1.22216 0.00000 0.00000 0.00007 0.00007 -1.22208 D27 0.95872 0.00000 0.00000 0.00003 0.00003 0.95875 D28 2.95588 0.00000 0.00000 0.00005 0.00005 2.95594 D29 -2.99641 0.00000 0.00000 0.00029 0.00029 -2.99612 D30 -1.13882 0.00000 0.00000 0.00005 0.00005 -1.13876 D31 0.60125 0.00000 0.00000 -0.00068 -0.00068 0.60058 D32 -0.09770 0.00000 0.00000 0.00053 0.00053 -0.09717 D33 1.75989 0.00000 0.00000 0.00029 0.00029 1.76018 D34 -2.78323 0.00000 0.00000 -0.00044 -0.00044 -2.78366 D35 0.98653 0.00000 0.00000 -0.00007 -0.00007 0.98646 D36 -1.25612 0.00000 0.00000 -0.00016 -0.00016 -1.25629 D37 3.02088 0.00000 0.00000 -0.00016 -0.00016 3.02072 D38 3.11384 0.00000 0.00000 -0.00016 -0.00016 3.11369 D39 0.87119 0.00000 0.00000 -0.00025 -0.00025 0.87094 D40 -1.13499 -0.00001 0.00000 -0.00025 -0.00025 -1.13524 D41 -1.13265 0.00000 0.00000 -0.00017 -0.00017 -1.13282 D42 2.90788 0.00000 0.00000 -0.00027 -0.00027 2.90761 D43 0.90170 -0.00001 0.00000 -0.00026 -0.00026 0.90144 D44 -0.56959 0.00000 0.00000 0.00089 0.00089 -0.56871 D45 -2.75047 0.00000 0.00000 0.00094 0.00094 -2.74953 D46 1.53554 0.00000 0.00000 0.00095 0.00095 1.53649 D47 3.01202 0.00000 0.00000 -0.00002 -0.00002 3.01200 D48 0.83114 0.00000 0.00000 0.00003 0.00003 0.83117 D49 -1.16603 0.00000 0.00000 0.00004 0.00004 -1.16599 D50 1.22207 0.00000 0.00000 0.00023 0.00023 1.22229 D51 -0.95881 0.00000 0.00000 0.00028 0.00028 -0.95853 D52 -2.95598 0.00000 0.00000 0.00029 0.00029 -2.95570 D53 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00002 D54 1.76608 0.00000 0.00000 -0.00087 -0.00087 1.76521 D55 -2.00985 0.00000 0.00000 0.00029 0.00029 -2.00955 D56 -1.76554 0.00000 0.00000 -0.00087 -0.00087 -1.76641 D57 0.00055 0.00000 0.00000 -0.00178 -0.00178 -0.00123 D58 2.50781 -0.00001 0.00000 -0.00062 -0.00062 2.50720 D59 2.00969 0.00001 0.00000 0.00020 0.00020 2.00989 D60 -2.50740 0.00000 0.00000 -0.00071 -0.00071 -2.50811 D61 -0.00014 0.00000 0.00000 0.00045 0.00045 0.00031 D62 1.91047 0.00000 0.00000 -0.00027 -0.00027 1.91021 D63 -0.09837 0.00000 0.00000 -0.00061 -0.00061 -0.09898 D64 -2.69549 0.00001 0.00000 0.00032 0.00032 -2.69517 D65 -1.91049 0.00000 0.00000 0.00032 0.00032 -1.91017 D66 0.09860 0.00000 0.00000 -0.00012 -0.00012 0.09848 D67 2.69509 0.00000 0.00000 0.00096 0.00096 2.69605 D68 0.00024 0.00000 0.00000 -0.00079 -0.00079 -0.00055 D69 2.16037 -0.00001 0.00000 -0.00092 -0.00092 2.15945 D70 -2.08884 0.00000 0.00000 -0.00093 -0.00093 -2.08977 D71 -2.15987 0.00001 0.00000 -0.00070 -0.00070 -2.16057 D72 0.00025 0.00000 0.00000 -0.00082 -0.00082 -0.00057 D73 2.03423 0.00000 0.00000 -0.00083 -0.00083 2.03339 D74 2.08937 0.00000 0.00000 -0.00079 -0.00079 2.08858 D75 -2.03369 0.00000 0.00000 -0.00091 -0.00091 -2.03461 D76 0.00028 0.00000 0.00000 -0.00092 -0.00092 -0.00064 D77 -1.77090 0.00000 0.00000 0.00015 0.00015 -1.77075 D78 0.42072 0.00000 0.00000 0.00011 0.00011 0.42083 D79 2.49259 0.00000 0.00000 0.00017 0.00017 2.49276 D80 1.77053 0.00000 0.00000 0.00104 0.00104 1.77157 D81 -0.42110 0.00000 0.00000 0.00113 0.00113 -0.41997 D82 -2.49299 0.00000 0.00000 0.00112 0.00112 -2.49186 D83 -0.45490 0.00000 0.00000 0.00022 0.00022 -0.45469 D84 1.26694 0.00000 0.00000 0.00029 0.00029 1.26723 D85 0.45507 0.00000 0.00000 -0.00077 -0.00077 0.45431 D86 -1.26668 0.00000 0.00000 -0.00116 -0.00116 -1.26783 D87 0.15764 0.00000 0.00000 0.00054 0.00054 0.15818 D88 2.24016 0.00000 0.00000 0.00053 0.00053 2.24069 D89 -1.92799 0.00000 0.00000 0.00059 0.00059 -1.92740 D90 -0.15772 0.00000 0.00000 -0.00026 -0.00026 -0.15799 D91 -2.24023 0.00000 0.00000 -0.00031 -0.00031 -2.24054 D92 1.92788 0.00000 0.00000 -0.00024 -0.00024 1.92764 D93 0.48275 0.00000 0.00000 -0.00030 -0.00030 0.48245 D94 1.57605 0.00001 0.00000 0.00027 0.00027 1.57632 D95 -1.57604 -0.00001 0.00000 -0.00031 -0.00031 -1.57635 D96 -0.48274 0.00000 0.00000 0.00027 0.00027 -0.48247 D97 2.59492 0.00000 0.00000 -0.00021 -0.00021 2.59471 D98 -2.59497 0.00000 0.00000 0.00036 0.00036 -2.59461 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001449 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-3.492012D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4078 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,9) 2.3158 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5151 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0883 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3866 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,10) 2.3152 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5151 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R13 R(9,13) 1.0773 -DE/DX = 0.0 ! ! R14 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(10,14) 1.0773 -DE/DX = 0.0 ! ! R16 R(10,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5582 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0955 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0989 -DE/DX = 0.0 ! ! R20 R(12,17) 1.0955 -DE/DX = 0.0 ! ! R21 R(12,18) 1.0989 -DE/DX = 0.0 ! ! R22 R(15,23) 2.3514 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3514 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2851 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7789 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.4556 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.2254 -DE/DX = 0.0 ! ! A5 A(1,3,9) 98.965 -DE/DX = 0.0 ! ! A6 A(1,3,11) 120.2487 -DE/DX = 0.0 ! ! A7 A(4,3,9) 99.652 -DE/DX = 0.0 ! ! A8 A(4,3,11) 115.5336 -DE/DX = 0.0 ! ! A9 A(9,3,11) 93.7233 -DE/DX = 0.0 ! ! A10 A(1,5,6) 119.7795 -DE/DX = 0.0 ! ! A11 A(1,5,7) 118.4513 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.287 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.2233 -DE/DX = 0.0 ! ! A14 A(5,7,10) 98.9768 -DE/DX = 0.0 ! ! A15 A(5,7,12) 120.2424 -DE/DX = 0.0 ! ! A16 A(8,7,10) 99.6525 -DE/DX = 0.0 ! ! A17 A(8,7,12) 115.5307 -DE/DX = 0.0 ! ! A18 A(10,7,12) 93.7364 -DE/DX = 0.0 ! ! A19 A(3,9,10) 106.8107 -DE/DX = 0.0 ! ! A20 A(3,9,13) 88.4646 -DE/DX = 0.0 ! ! A21 A(3,9,19) 106.8868 -DE/DX = 0.0 ! ! A22 A(10,9,13) 127.1127 -DE/DX = 0.0 ! ! A23 A(10,9,19) 108.9986 -DE/DX = 0.0 ! ! A24 A(13,9,19) 114.281 -DE/DX = 0.0 ! ! A25 A(7,10,9) 106.8238 -DE/DX = 0.0 ! ! A26 A(7,10,14) 88.4841 -DE/DX = 0.0 ! ! A27 A(7,10,20) 106.89 -DE/DX = 0.0 ! ! A28 A(9,10,14) 127.1028 -DE/DX = 0.0 ! ! A29 A(9,10,20) 108.9923 -DE/DX = 0.0 ! ! A30 A(14,10,20) 114.2747 -DE/DX = 0.0 ! ! A31 A(3,11,12) 112.7306 -DE/DX = 0.0 ! ! A32 A(3,11,15) 109.4982 -DE/DX = 0.0 ! ! A33 A(3,11,16) 107.6832 -DE/DX = 0.0 ! ! A34 A(12,11,15) 111.6636 -DE/DX = 0.0 ! ! A35 A(12,11,16) 109.2786 -DE/DX = 0.0 ! ! A36 A(15,11,16) 105.667 -DE/DX = 0.0 ! ! A37 A(7,12,11) 112.7314 -DE/DX = 0.0 ! ! A38 A(7,12,17) 109.4984 -DE/DX = 0.0 ! ! A39 A(7,12,18) 107.6808 -DE/DX = 0.0 ! ! A40 A(11,12,17) 111.6631 -DE/DX = 0.0 ! ! A41 A(11,12,18) 109.2789 -DE/DX = 0.0 ! ! A42 A(17,12,18) 105.6685 -DE/DX = 0.0 ! ! A43 A(11,15,23) 123.5229 -DE/DX = 0.0 ! ! A44 A(12,17,23) 123.5189 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8824 -DE/DX = 0.0 ! ! A46 A(10,20,21) 106.8836 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3902 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7864 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8866 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7879 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8886 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0597 -DE/DX = 0.0 ! ! A53 A(15,23,17) 60.4388 -DE/DX = 0.0 ! ! A54 A(15,23,21) 104.4791 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.4824 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 5.5795 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) -100.8452 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 159.4774 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 171.6712 -DE/DX = 0.0 ! ! D5 D(5,1,3,9) 65.2465 -DE/DX = 0.0 ! ! D6 D(5,1,3,11) -34.4309 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,5,7) 166.1561 -DE/DX = 0.0 ! ! D9 D(3,1,5,6) -166.1641 -DE/DX = 0.0 ! ! D10 D(3,1,5,7) -0.0079 -DE/DX = 0.0 ! ! D11 D(1,3,9,10) -56.5212 -DE/DX = 0.0 ! ! D12 D(1,3,9,13) 71.9741 -DE/DX = 0.0 ! ! D13 D(1,3,9,19) -173.0802 -DE/DX = 0.0 ! ! D14 D(4,3,9,10) -178.406 -DE/DX = 0.0 ! ! D15 D(4,3,9,13) -49.9107 -DE/DX = 0.0 ! ! D16 D(4,3,9,19) 65.0351 -DE/DX = 0.0 ! ! D17 D(11,3,9,10) 64.9002 -DE/DX = 0.0 ! ! D18 D(11,3,9,13) -166.6045 -DE/DX = 0.0 ! ! D19 D(11,3,9,19) -51.6587 -DE/DX = 0.0 ! ! D20 D(1,3,11,12) 32.6096 -DE/DX = 0.0 ! ! D21 D(1,3,11,15) 157.5644 -DE/DX = 0.0 ! ! D22 D(1,3,11,16) -88.0063 -DE/DX = 0.0 ! ! D23 D(4,3,11,12) -172.5744 -DE/DX = 0.0 ! ! D24 D(4,3,11,15) -47.6196 -DE/DX = 0.0 ! ! D25 D(4,3,11,16) 66.8097 -DE/DX = 0.0 ! ! D26 D(9,3,11,12) -70.0245 -DE/DX = 0.0 ! ! D27 D(9,3,11,15) 54.9303 -DE/DX = 0.0 ! ! D28 D(9,3,11,16) 169.3596 -DE/DX = 0.0 ! ! D29 D(1,5,7,8) -171.6814 -DE/DX = 0.0 ! ! D30 D(1,5,7,10) -65.2494 -DE/DX = 0.0 ! ! D31 D(1,5,7,12) 34.4492 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -5.5977 -DE/DX = 0.0 ! ! D33 D(6,5,7,10) 100.8343 -DE/DX = 0.0 ! ! D34 D(6,5,7,12) -159.4672 -DE/DX = 0.0 ! ! D35 D(5,7,10,9) 56.5239 -DE/DX = 0.0 ! ! D36 D(5,7,10,14) -71.9706 -DE/DX = 0.0 ! ! D37 D(5,7,10,20) 173.0835 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) 178.4101 -DE/DX = 0.0 ! ! D39 D(8,7,10,14) 49.9156 -DE/DX = 0.0 ! ! D40 D(8,7,10,20) -65.0303 -DE/DX = 0.0 ! ! D41 D(12,7,10,9) -64.896 -DE/DX = 0.0 ! ! D42 D(12,7,10,14) 166.6094 -DE/DX = 0.0 ! ! D43 D(12,7,10,20) 51.6636 -DE/DX = 0.0 ! ! D44 D(5,7,12,11) -32.6353 -DE/DX = 0.0 ! ! D45 D(5,7,12,17) -157.5902 -DE/DX = 0.0 ! ! D46 D(5,7,12,18) 87.9799 -DE/DX = 0.0 ! ! D47 D(8,7,12,11) 172.5759 -DE/DX = 0.0 ! ! D48 D(8,7,12,17) 47.621 -DE/DX = 0.0 ! ! D49 D(8,7,12,18) -66.8089 -DE/DX = 0.0 ! ! D50 D(10,7,12,11) 70.0193 -DE/DX = 0.0 ! ! D51 D(10,7,12,17) -54.9356 -DE/DX = 0.0 ! ! D52 D(10,7,12,18) -169.3654 -DE/DX = 0.0 ! ! D53 D(3,9,10,7) -0.0007 -DE/DX = 0.0 ! ! D54 D(3,9,10,14) 101.1887 -DE/DX = 0.0 ! ! D55 D(3,9,10,20) -115.1558 -DE/DX = 0.0 ! ! D56 D(13,9,10,7) -101.1577 -DE/DX = 0.0 ! ! D57 D(13,9,10,14) 0.0317 -DE/DX = 0.0 ! ! D58 D(13,9,10,20) 143.6872 -DE/DX = 0.0 ! ! D59 D(19,9,10,7) 115.147 -DE/DX = 0.0 ! ! D60 D(19,9,10,14) -143.6636 -DE/DX = 0.0 ! ! D61 D(19,9,10,20) -0.0081 -DE/DX = 0.0 ! ! D62 D(3,9,19,21) 109.4621 -DE/DX = 0.0 ! ! D63 D(10,9,19,21) -5.6364 -DE/DX = 0.0 ! ! D64 D(13,9,19,21) -154.4399 -DE/DX = 0.0 ! ! D65 D(7,10,20,21) -109.463 -DE/DX = 0.0 ! ! D66 D(9,10,20,21) 5.6494 -DE/DX = 0.0 ! ! D67 D(14,10,20,21) 154.4173 -DE/DX = 0.0 ! ! D68 D(3,11,12,7) 0.0139 -DE/DX = 0.0 ! ! D69 D(3,11,12,17) 123.7798 -DE/DX = 0.0 ! ! D70 D(3,11,12,18) -119.682 -DE/DX = 0.0 ! ! D71 D(15,11,12,7) -123.7516 -DE/DX = 0.0 ! ! D72 D(15,11,12,17) 0.0144 -DE/DX = 0.0 ! ! D73 D(15,11,12,18) 116.5526 -DE/DX = 0.0 ! ! D74 D(16,11,12,7) 119.712 -DE/DX = 0.0 ! ! D75 D(16,11,12,17) -116.5221 -DE/DX = 0.0 ! ! D76 D(16,11,12,18) 0.0161 -DE/DX = 0.0 ! ! D77 D(3,11,15,23) -101.4651 -DE/DX = 0.0 ! ! D78 D(12,11,15,23) 24.1055 -DE/DX = 0.0 ! ! D79 D(16,11,15,23) 142.8149 -DE/DX = 0.0 ! ! D80 D(7,12,17,23) 101.4442 -DE/DX = 0.0 ! ! D81 D(11,12,17,23) -24.1272 -DE/DX = 0.0 ! ! D82 D(18,12,17,23) -142.8377 -DE/DX = 0.0 ! ! D83 D(11,15,23,17) -26.0641 -DE/DX = 0.0 ! ! D84 D(11,15,23,21) 72.5904 -DE/DX = 0.0 ! ! D85 D(12,17,23,15) 26.0737 -DE/DX = 0.0 ! ! D86 D(12,17,23,21) -72.5753 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0319 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 128.3518 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -110.4655 -DE/DX = 0.0 ! ! D90 D(10,20,21,19) -9.0369 -DE/DX = 0.0 ! ! D91 D(10,20,21,22) -128.3558 -DE/DX = 0.0 ! ! D92 D(10,20,21,23) 110.4593 -DE/DX = 0.0 ! ! D93 D(19,21,23,15) 27.6595 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) 90.3008 -DE/DX = 0.0 ! ! D95 D(20,21,23,15) -90.3003 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) -27.659 -DE/DX = 0.0 ! ! D97 D(22,21,23,15) 148.678 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.6807 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118353 0.704065 -0.657043 2 1 0 -2.683873 1.244702 -1.413546 3 6 0 -1.176153 1.364618 0.116650 4 1 0 -1.073785 2.444789 0.022742 5 6 0 -2.118360 -0.703691 -0.657278 6 1 0 -2.683880 -1.244080 -1.413953 7 6 0 -1.175997 -1.364434 0.116115 8 1 0 -1.073733 -2.444597 0.021978 9 6 0 0.739938 0.694657 -0.998023 10 6 0 0.739715 -0.694560 -0.998135 11 6 0 -0.729581 0.778959 1.440700 12 6 0 -0.729673 -0.779200 1.440464 13 1 0 0.459951 1.344773 -1.810092 14 1 0 0.459928 -1.344315 -1.810579 15 1 0 0.253324 1.183287 1.706464 16 1 0 -1.419094 1.141695 2.215660 17 1 0 0.253115 -1.183714 1.706351 18 1 0 -1.419442 -1.142094 2.215115 19 8 0 1.823223 1.147870 -0.248870 20 8 0 1.823046 -1.148116 -0.249149 21 6 0 2.431829 -0.000253 0.334836 22 1 0 3.508467 -0.000295 0.119293 23 1 0 2.264911 -0.000353 1.420741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088300 0.000000 3 C 1.386605 2.151534 0.000000 4 H 2.140877 2.468910 1.089068 0.000000 5 C 1.407756 2.165175 2.400962 3.386221 0.000000 6 H 2.165179 2.488782 3.379540 4.273670 1.088297 7 C 2.400936 3.379518 2.729052 3.811738 1.386638 8 H 3.386204 4.273665 3.811768 4.889387 2.140885 9 C 2.878573 3.492519 2.315761 2.719286 3.200211 10 C 3.200164 3.956546 3.025477 3.766495 2.878343 11 C 2.516908 3.490400 1.515101 2.214515 2.920354 12 C 2.920281 4.007549 2.558863 3.538708 2.516878 13 H 2.896149 3.170314 2.527758 2.630905 3.488964 14 H 3.489131 4.091959 3.705305 4.480028 2.896216 15 H 3.382406 4.285482 2.145645 2.487474 3.843546 16 H 2.988797 3.844660 2.124749 2.574138 3.485426 17 H 3.843592 4.925126 3.326252 4.214409 3.382463 18 H 3.485122 4.523579 3.278163 4.218023 2.988532 19 O 3.987429 4.656153 3.029330 3.185659 4.373917 20 O 4.373967 5.233901 3.929737 4.623259 3.987325 21 C 4.709994 5.547717 3.863678 4.285436 4.709919 22 H 5.723628 6.499591 4.879411 5.194688 5.723548 23 H 4.901673 5.837277 3.924884 4.368067 4.901623 6 7 8 9 10 6 H 0.000000 7 C 2.151582 0.000000 8 H 2.468950 1.089070 0.000000 9 C 3.956542 3.025222 3.766261 0.000000 10 C 3.492260 2.315218 2.718797 1.389217 0.000000 11 C 4.007620 2.558895 3.538718 2.848502 3.205933 12 C 3.490378 1.515125 2.214504 3.205968 2.848338 13 H 4.091791 3.704916 4.479732 1.077265 2.212786 14 H 3.170313 2.527609 2.630780 2.212704 1.077278 15 H 4.925066 3.326116 4.214275 2.791021 3.328324 16 H 4.523903 3.278394 4.218176 3.897309 4.284946 17 H 4.285544 2.145664 2.487462 3.328500 2.791110 18 H 3.844391 2.124736 2.574078 4.284954 3.897079 19 O 5.233815 3.929403 4.622936 1.392888 2.264937 20 O 4.656003 3.028939 3.185233 2.264895 1.392947 21 C 5.547598 3.863320 4.285052 2.263163 2.263211 22 H 6.499462 4.879046 5.194289 3.065307 3.065394 23 H 5.837198 3.924616 4.367770 2.942618 2.942636 11 12 13 14 15 11 C 0.000000 12 C 1.558158 0.000000 13 H 3.507532 4.061105 0.000000 14 H 4.061285 3.507675 2.689088 0.000000 15 H 1.095542 2.210971 3.526320 4.336017 0.000000 16 H 1.098894 2.183132 4.447328 5.091323 1.748711 17 H 2.210960 1.095536 4.336058 3.526665 2.367001 18 H 2.183133 1.098890 5.091062 4.447374 2.909341 19 O 3.083432 3.617281 2.081993 3.241681 2.507821 20 O 3.617335 3.083386 3.241769 2.081982 3.424017 21 C 3.438695 3.438643 3.209067 3.209003 2.833375 22 H 4.507150 4.507106 3.850348 3.850245 3.809977 23 H 3.094302 3.094272 3.937705 3.937719 2.351408 16 17 18 19 20 16 H 0.000000 17 H 2.909159 0.000000 18 H 2.283789 1.748720 0.000000 19 O 4.072661 3.424093 4.672262 0.000000 20 O 4.672258 2.507974 4.072636 2.295986 0.000000 21 C 4.435217 2.833449 4.435261 1.424535 1.424516 22 H 5.475376 3.810058 5.475441 2.072166 2.072169 23 H 3.938027 2.351433 3.938154 2.073911 2.073919 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800055 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 -2.109640 0.703616 -0.726930 2 1 0 -2.649303 1.243933 -1.502313 3 6 0 -1.194217 1.364537 0.077965 4 1 0 -1.088842 2.444688 -0.012796 5 6 0 -2.109495 -0.704140 -0.726685 6 1 0 -2.649041 -1.244849 -1.501872 7 6 0 -1.193764 -1.364515 0.078366 8 1 0 -1.088264 -2.444698 -0.011889 9 6 0 0.758550 0.694418 -0.971030 10 6 0 0.758473 -0.694799 -0.970675 11 6 0 -0.792627 0.779376 1.416562 12 6 0 -0.792551 -0.778783 1.416855 13 1 0 0.506125 1.344228 -1.792326 14 1 0 0.506394 -1.344860 -1.791897 15 1 0 0.180685 1.183905 1.715283 16 1 0 -1.507995 1.142295 2.167632 17 1 0 0.180722 -1.183095 1.715971 18 1 0 -1.508091 -1.141494 2.167855 19 8 0 1.815828 1.148008 -0.185818 20 8 0 1.815897 -1.147979 -0.185320 21 6 0 2.404460 0.000151 0.418531 22 1 0 3.487772 0.000159 0.239530 23 1 0 2.200906 0.000399 1.498170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100545 1.0126948 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 -19.17682 -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 -0.44355 -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 0.43216 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 2.01935 2.04153 2.08886 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 2.44805 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 -- 2.76584 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 4.37021 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 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00001 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00113 0.00029 0.00019 0.00040 0.00110 7 3PX -0.00044 0.00013 0.00024 -0.00002 0.00054 8 3PY 0.00012 -0.00024 -0.00025 0.00017 -0.00035 9 3PZ -0.00025 0.00013 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 16 2 H 1S 0.00001 0.00001 0.00003 0.00001 0.00002 17 2S -0.00007 0.00007 0.00012 -0.00020 0.00028 18 3 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 19 2S -0.00015 0.00002 0.00012 -0.00041 0.00085 20 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 21 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 22 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 23 3S 0.00111 -0.00030 -0.00079 0.00149 -0.00368 24 3PX -0.00007 -0.00011 -0.00019 0.00090 -0.00076 25 3PY -0.00045 0.00018 0.00067 -0.00037 0.00137 26 3PZ -0.00014 -0.00019 -0.00037 0.00000 0.00002 27 4XX 0.00003 0.00001 0.00004 -0.00005 0.00013 28 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 29 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 30 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 31 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00012 32 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 33 4 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 34 2S 0.00009 -0.00004 -0.00025 -0.00007 -0.00001 35 5 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 36 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 37 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 38 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 39 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 40 3S 0.00050 -0.00106 0.00019 0.00041 -0.00110 41 3PX 0.00021 -0.00041 0.00024 -0.00002 -0.00054 42 3PY 0.00026 -0.00007 0.00025 -0.00017 -0.00035 43 3PZ 0.00017 -0.00022 0.00019 -0.00007 -0.00056 44 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 45 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 46 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 47 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 48 4XZ 0.00000 -0.00002 0.00002 0.00000 0.00001 49 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 50 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 51 2S 0.00008 -0.00005 0.00012 -0.00020 -0.00028 52 7 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 53 2S 0.00005 -0.00014 0.00012 -0.00041 -0.00085 54 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 55 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 56 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 57 3S -0.00051 0.00103 -0.00079 0.00147 0.00369 58 3PX -0.00009 -0.00009 -0.00019 0.00090 0.00076 59 3PY -0.00027 0.00041 -0.00067 0.00036 0.00137 60 3PZ -0.00016 -0.00017 -0.00037 0.00000 -0.00002 61 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 62 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 63 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 64 4XY 0.00000 -0.00002 -0.00002 0.00007 0.00010 65 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 66 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 67 8 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 68 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 69 9 C 1S 0.00001 -0.00001 -0.00012 0.70384 -0.70056 70 2S 0.00030 0.00009 -0.00038 0.03469 -0.03552 71 2PX 0.00026 -0.00002 0.00006 0.00041 -0.00036 72 2PY 0.00015 0.00003 0.00014 0.00024 0.00010 73 2PZ 0.00021 -0.00001 0.00002 0.00061 -0.00067 74 3S -0.00226 0.00006 0.00089 -0.00721 0.01897 75 3PX -0.00107 0.00029 0.00066 0.00005 0.00024 76 3PY -0.00063 -0.00012 -0.00057 -0.00046 -0.00480 77 3PZ -0.00090 0.00034 0.00080 -0.00081 0.00264 78 4XX 0.00012 -0.00002 0.00007 -0.00641 0.00610 79 4YY 0.00011 -0.00010 -0.00003 -0.00646 0.00588 80 4ZZ 0.00006 -0.00003 -0.00003 -0.00636 0.00603 81 4XY 0.00007 0.00003 -0.00004 0.00009 0.00002 82 4XZ 0.00007 -0.00001 0.00018 0.00019 -0.00019 83 4YZ 0.00007 0.00003 0.00000 -0.00007 0.00001 84 10 C 1S -0.00001 0.00001 -0.00012 0.70022 0.70418 85 2S 0.00003 0.00031 -0.00038 0.03451 0.03569 86 2PX -0.00007 0.00026 0.00006 0.00041 0.00036 87 2PY -0.00001 -0.00015 -0.00014 -0.00024 0.00010 88 2PZ -0.00005 0.00020 0.00002 0.00060 0.00067 89 3S 0.00049 -0.00221 0.00089 -0.00711 -0.01901 90 3PX 0.00049 -0.00099 0.00066 0.00005 -0.00024 91 3PY -0.00001 0.00064 0.00057 0.00049 -0.00480 92 3PZ 0.00051 -0.00082 0.00080 -0.00080 -0.00264 93 4XX -0.00005 0.00011 0.00007 -0.00637 -0.00613 94 4YY -0.00012 0.00009 -0.00003 -0.00643 -0.00591 95 4ZZ -0.00004 0.00005 -0.00003 -0.00633 -0.00606 96 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 97 4XZ -0.00002 0.00007 0.00018 0.00019 0.00019 98 4YZ -0.00002 -0.00007 0.00000 0.00007 0.00001 99 11 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 100 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 101 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 102 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 103 2PZ -0.00003 0.00000 0.00000 0.00020 -0.00027 104 3S -0.00007 0.00049 0.00051 -0.00023 -0.00029 105 3PX 0.00010 0.00006 0.00001 0.00054 -0.00141 106 3PY 0.00019 -0.00005 0.00001 -0.00019 0.00084 107 3PZ 0.00040 -0.00022 -0.00041 -0.00027 0.00056 108 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 109 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 110 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 111 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 112 4XZ -0.00003 0.00001 0.00003 0.00001 -0.00003 113 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 114 12 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 115 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 116 2PX -0.00002 0.00002 -0.00006 -0.00013 -0.00015 117 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 118 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 119 3S 0.00049 0.00002 0.00051 -0.00023 0.00028 120 3PX 0.00004 0.00011 0.00002 0.00054 0.00141 121 3PY 0.00009 -0.00018 -0.00001 0.00019 0.00084 122 3PZ -0.00030 0.00035 -0.00041 -0.00026 -0.00056 123 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 124 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 125 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 126 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 127 4XZ 0.00001 -0.00003 0.00003 0.00001 0.00003 128 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 129 13 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 130 2S 0.00002 0.00012 0.00039 0.00140 -0.00070 131 14 H 1S 0.00004 0.00011 0.00006 -0.00026 -0.00012 132 2S 0.00011 0.00005 0.00039 0.00139 0.00071 133 15 H 1S 0.00010 -0.00003 -0.00007 -0.00005 0.00018 134 2S -0.00044 -0.00005 0.00010 -0.00027 0.00023 135 16 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 136 2S -0.00011 0.00005 0.00012 0.00049 -0.00082 137 17 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 138 2S 0.00003 -0.00044 0.00010 -0.00027 -0.00023 139 18 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 140 2S 0.00007 -0.00010 0.00012 0.00049 0.00083 141 19 O 1S 0.98818 0.09465 -0.00007 -0.00003 0.00014 142 2S 0.02561 0.00252 0.00001 0.00009 0.00035 143 2PX -0.00026 -0.00002 -0.00009 0.00008 -0.00006 144 2PY -0.00088 -0.00006 0.00000 -0.00004 -0.00003 145 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 146 3S 0.01315 0.00107 0.00114 0.00001 -0.00351 147 3PX -0.00036 0.00007 0.00053 -0.00028 0.00045 148 3PY -0.00037 -0.00013 0.00039 0.00072 0.00031 149 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 150 4XX -0.00819 -0.00076 -0.00010 -0.00015 0.00038 151 4YY -0.00826 -0.00083 -0.00050 -0.00004 0.00038 152 4ZZ -0.00819 -0.00076 -0.00002 -0.00008 0.00034 153 4XY 0.00001 0.00000 0.00016 -0.00009 0.00017 154 4XZ -0.00004 -0.00003 -0.00020 -0.00032 0.00037 155 4YZ 0.00002 0.00000 0.00020 -0.00004 0.00013 156 20 O 1S -0.09463 0.98818 -0.00007 -0.00003 -0.00014 157 2S -0.00239 0.02562 0.00001 0.00009 -0.00035 158 2PX 0.00003 -0.00026 -0.00009 0.00008 0.00006 159 2PY -0.00011 0.00088 0.00000 0.00004 -0.00003 160 2PZ 0.00003 -0.00009 -0.00006 0.00006 0.00002 161 3S -0.00145 0.01312 0.00114 0.00000 0.00352 162 3PX 0.00014 -0.00034 0.00053 -0.00028 -0.00045 163 3PY 0.00006 0.00039 -0.00039 -0.00072 0.00031 164 3PZ 0.00002 -0.00015 0.00039 -0.00014 0.00008 165 4XX 0.00081 -0.00818 -0.00010 -0.00015 -0.00038 166 4YY 0.00075 -0.00827 -0.00050 -0.00004 -0.00038 167 4ZZ 0.00080 -0.00819 -0.00002 -0.00008 -0.00034 168 4XY 0.00001 -0.00001 -0.00016 0.00009 0.00017 169 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 170 4YZ 0.00000 -0.00002 -0.00020 0.00004 0.00013 171 21 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 172 2S 0.00022 0.00027 0.04864 -0.00058 0.00000 173 2PX -0.00010 -0.00012 -0.00077 -0.00008 0.00000 174 2PY 0.00033 -0.00027 0.00000 0.00000 0.00008 175 2PZ -0.00013 -0.00016 -0.00066 -0.00010 0.00000 176 3S -0.00182 -0.00220 -0.01350 0.00274 0.00001 177 3PX 0.00027 0.00033 0.00060 -0.00136 0.00000 178 3PY -0.00088 0.00072 0.00000 0.00000 0.00025 179 3PZ 0.00037 0.00045 -0.00001 -0.00099 0.00000 180 4XX 0.00005 0.00006 -0.00875 0.00007 0.00000 181 4YY 0.00025 0.00030 -0.00875 0.00003 0.00000 182 4ZZ 0.00006 0.00008 -0.00878 0.00002 0.00000 183 4XY -0.00010 0.00008 0.00000 0.00000 0.00002 184 4XZ 0.00006 0.00007 0.00006 0.00025 0.00000 185 4YZ -0.00013 0.00011 0.00000 0.00000 0.00003 186 22 H 1S 0.00011 0.00014 -0.00018 -0.00007 0.00000 187 2S 0.00008 0.00010 0.00240 0.00015 0.00000 188 23 H 1S 0.00007 0.00009 -0.00007 -0.00013 0.00000 189 2S 0.00011 0.00013 0.00276 -0.00005 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 1 1 C 1S -0.00907 0.01424 -0.00068 0.00056 0.70766 2 2S -0.00005 0.00021 -0.00022 0.00022 0.03515 3 2PX -0.00003 -0.00012 -0.00005 0.00008 0.00024 4 2PY 0.00013 -0.00009 0.00007 0.00004 0.00013 5 2PZ 0.00009 -0.00018 -0.00011 0.00007 -0.00002 6 3S -0.00985 0.00536 0.00052 -0.00042 -0.00777 7 3PX -0.00369 0.00197 0.00034 -0.00050 -0.00094 8 3PY 0.00114 0.00020 0.00003 -0.00006 -0.00064 9 3PZ -0.00400 0.00195 0.00032 -0.00030 -0.00043 10 4XX 0.00017 -0.00027 -0.00007 0.00004 -0.00677 11 4YY 0.00025 -0.00027 -0.00002 0.00003 -0.00682 12 4ZZ 0.00019 -0.00031 -0.00004 0.00003 -0.00670 13 4XY 0.00007 -0.00014 0.00007 -0.00002 0.00001 14 4XZ 0.00003 -0.00004 0.00005 -0.00004 0.00011 15 4YZ 0.00007 -0.00010 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0.002109 0.000020 14 H 0.002107 0.000020 0.001042 -0.000034 -0.004216 0.000298 15 H 0.003493 -0.000199 -0.033807 -0.000666 0.001074 0.000017 16 H -0.005864 -0.000050 -0.039441 -0.000656 0.001688 -0.000001 17 H 0.001073 0.000017 0.001389 -0.000156 0.003495 -0.000199 18 H 0.001690 -0.000001 0.002383 -0.000112 -0.005869 -0.000050 19 O 0.000579 -0.000014 -0.010798 0.000524 0.000474 0.000001 20 O 0.000474 0.000001 -0.000388 -0.000011 0.000581 -0.000014 21 C -0.000126 0.000000 0.000261 -0.000038 -0.000126 0.000000 22 H 0.000006 0.000000 -0.000074 0.000000 0.000006 0.000000 23 H -0.000061 0.000000 0.000713 0.000009 -0.000061 0.000000 7 8 9 10 11 12 1 C -0.043943 0.007379 -0.016875 -0.022832 -0.023527 -0.031230 2 H 0.006076 -0.000145 0.000632 -0.000074 0.005698 -0.000156 3 C -0.022705 0.000137 0.109668 -0.006322 0.374492 -0.033028 4 H 0.000137 -0.000004 -0.008903 0.001099 -0.051199 0.005215 5 C 0.553328 -0.042416 -0.022845 -0.016928 -0.031229 -0.023520 6 H -0.052127 -0.007993 -0.000074 0.000631 -0.000155 0.005698 7 C 4.999325 0.361914 -0.006326 0.109731 -0.033025 0.374474 8 H 0.361914 0.613631 0.001101 -0.008911 0.005215 -0.051196 9 C -0.006326 0.001101 4.923681 0.490186 -0.004113 -0.014425 10 C 0.109731 -0.008911 0.490186 4.923741 -0.014414 -0.004134 11 C -0.033025 0.005215 -0.004113 -0.014414 5.060542 0.333676 12 C 0.374474 -0.051196 -0.014425 -0.004134 0.333676 5.060555 13 H 0.001041 -0.000034 0.381022 -0.042182 0.000460 0.000286 14 H -0.018653 -0.000381 -0.042180 0.381024 0.000286 0.000463 15 H 0.001387 -0.000156 -0.010506 0.000554 0.352747 -0.027672 16 H 0.002385 -0.000112 0.002064 0.000341 0.375830 -0.034065 17 H -0.033809 -0.000666 0.000554 -0.010496 -0.027675 0.352754 18 H -0.039439 -0.000656 0.000341 0.002065 -0.034061 0.375825 19 O -0.000389 -0.000011 0.230645 -0.039162 -0.004494 0.000321 20 O -0.010803 0.000524 -0.039161 0.230614 0.000320 -0.004491 21 C 0.000261 -0.000038 -0.058168 -0.058172 -0.000445 -0.000444 22 H -0.000074 0.000000 0.003980 0.003981 0.000065 0.000065 23 H 0.000713 0.000009 0.004886 0.004883 0.000523 0.000521 13 14 15 16 17 18 1 C -0.004214 0.002107 0.003493 -0.005864 0.001073 0.001690 2 H 0.000298 0.000020 -0.000199 -0.000050 0.000017 -0.000001 3 C -0.018628 0.001042 -0.033807 -0.039441 0.001389 0.002383 4 H -0.000379 -0.000034 -0.000666 -0.000656 -0.000156 -0.000112 5 C 0.002109 -0.004216 0.001074 0.001688 0.003495 -0.005869 6 H 0.000020 0.000298 0.000017 -0.000001 -0.000199 -0.000050 7 C 0.001041 -0.018653 0.001387 0.002385 -0.033809 -0.039439 8 H -0.000034 -0.000381 -0.000156 -0.000112 -0.000666 -0.000656 9 C 0.381022 -0.042180 -0.010506 0.002064 0.000554 0.000341 10 C -0.042182 0.381024 0.000554 0.000341 -0.010496 0.002065 11 C 0.000460 0.000286 0.352747 0.375830 -0.027675 -0.034061 12 C 0.000286 0.000463 -0.027672 -0.034065 0.352754 0.375825 13 H 0.540703 -0.000192 0.000522 -0.000059 -0.000050 0.000003 14 H -0.000192 0.540743 -0.000050 0.000003 0.000522 -0.000059 15 H 0.000522 -0.000050 0.605948 -0.042576 -0.012410 0.004406 16 H -0.000059 0.000003 -0.042576 0.602110 0.004405 -0.012450 17 H -0.000050 0.000522 -0.012410 0.004405 0.605938 -0.042570 18 H 0.000003 -0.000059 0.004406 -0.012450 -0.042570 0.602103 19 O -0.036732 0.002500 0.013075 0.000029 0.000123 -0.000028 20 O 0.002500 -0.036735 0.000123 -0.000028 0.013068 0.000029 21 C 0.005649 0.005648 -0.000290 -0.000014 -0.000290 -0.000014 22 H 0.000082 0.000082 0.000259 -0.000002 0.000258 -0.000002 23 H -0.000393 -0.000394 -0.001800 0.000088 -0.001798 0.000088 19 20 21 22 23 1 C 0.000579 0.000474 -0.000126 0.000006 -0.000061 2 H -0.000014 0.000001 0.000000 0.000000 0.000000 3 C -0.010798 -0.000388 0.000261 -0.000074 0.000713 4 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 5 C 0.000474 0.000581 -0.000126 0.000006 -0.000061 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C -0.000389 -0.010803 0.000261 -0.000074 0.000713 8 H -0.000011 0.000524 -0.000038 0.000000 0.000009 9 C 0.230645 -0.039161 -0.058168 0.003980 0.004886 10 C -0.039162 0.230614 -0.058172 0.003981 0.004883 11 C -0.004494 0.000320 -0.000445 0.000065 0.000523 12 C 0.000321 -0.004491 -0.000444 0.000065 0.000521 13 H -0.036732 0.002500 0.005649 0.000082 -0.000393 14 H 0.002500 -0.036735 0.005648 0.000082 -0.000394 15 H 0.013075 0.000123 -0.000290 0.000259 -0.001800 16 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 17 H 0.000123 0.013068 -0.000290 0.000258 -0.001798 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190571 -0.042474 0.255621 -0.035477 -0.050903 20 O -0.042474 8.190622 0.255648 -0.035480 -0.050904 21 C 0.255621 0.255648 4.669087 0.366200 0.360630 22 H -0.035477 -0.035480 0.366200 0.618342 -0.072749 23 H -0.050903 -0.050904 0.360630 -0.072749 0.665396 Mulliken charges: 1 1 C -0.110660 2 H 0.115827 3 C -0.149474 4 H 0.122803 5 C -0.110663 6 H 0.115825 7 C -0.149480 8 H 0.122809 9 C 0.074817 10 C 0.074777 11 C -0.285518 12 C -0.285491 13 H 0.168168 14 H 0.168156 15 H 0.146527 16 H 0.146375 17 H 0.146521 18 H 0.146378 19 O -0.473982 20 O -0.474015 21 C 0.199162 22 H 0.150532 23 H 0.140604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005168 3 C -0.026671 5 C 0.005162 7 C -0.026671 9 C 0.242985 10 C 0.242934 11 C 0.007385 12 C 0.007408 19 O -0.473982 20 O -0.474015 21 C 0.490298 Electronic spatial extent (au): = 1462.9364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0002 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0007 XZ= 2.5914 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0007 XZ= 2.5914 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3442 YYY= -0.0022 ZZZ= -4.5867 XYY= -4.5873 XXY= 0.0034 XXZ= 2.3254 XZZ= 4.2953 YZZ= 0.0012 YYZ= -4.6289 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4002 YYYY= -454.0307 ZZZZ= -400.8071 XXXY= 0.0081 XXXZ= 25.2343 YYYX= -0.0005 YYYZ= 0.0007 ZZZX= -1.4106 ZZZY= -0.0050 XXYY= -270.3238 XXZZ= -230.4654 YYZZ= -137.0199 XXYZ= 0.0050 YYXZ= 2.4751 ZZXY= -0.0013 N-N= 6.505228667681D+02 E-N=-2.466014297756D+03 KE= 4.958562961254D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176844 29.026246 2 O -19.176823 29.026263 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186435 15.889788 7 O -10.186412 15.884729 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876089 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756407 20 O -0.603977 1.457277 21 O -0.584675 1.408520 22 O -0.532357 1.336069 23 O -0.511507 1.178770 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142237 28 O -0.441062 1.574474 29 O -0.405576 1.357473 30 O -0.397902 1.212948 31 O -0.389630 1.719081 32 O -0.384144 1.292314 33 O -0.373262 1.574617 34 O -0.355250 2.367371 35 O -0.348812 1.413686 36 O -0.328576 1.796837 37 O -0.319424 1.469878 38 O -0.317079 1.391341 39 O -0.286252 1.368568 40 O -0.198000 1.279608 41 O -0.185601 1.798685 42 V -0.006977 1.479621 43 V 0.010181 1.673665 44 V 0.083769 0.939873 45 V 0.112319 0.984335 46 V 0.119120 1.771719 47 V 0.122466 1.841674 48 V 0.123158 1.000098 49 V 0.135169 1.073538 50 V 0.144246 1.535748 51 V 0.145263 1.041253 52 V 0.163925 1.653020 53 V 0.171448 1.388948 54 V 0.177644 1.367548 55 V 0.192704 1.270969 56 V 0.197721 2.353036 57 V 0.203004 1.219677 58 V 0.228815 1.314946 59 V 0.236115 1.143407 60 V 0.242696 1.411922 61 V 0.249130 1.439855 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752508 65 V 0.370111 2.525422 66 V 0.432155 1.929602 67 V 0.473978 1.814194 68 V 0.477944 1.842597 69 V 0.491399 1.615900 70 V 0.508273 2.036064 71 V 0.523157 2.095902 72 V 0.546507 2.522733 73 V 0.547872 1.755673 74 V 0.548669 2.108023 75 V 0.568897 2.371414 76 V 0.579354 2.171805 77 V 0.607446 2.323653 78 V 0.613359 1.951016 79 V 0.618222 1.942365 80 V 0.636317 2.359063 81 V 0.663101 2.521634 82 V 0.678638 2.532030 83 V 0.712839 2.399728 84 V 0.722948 2.418593 85 V 0.740950 2.512551 86 V 0.751916 2.579598 87 V 0.775339 2.173991 88 V 0.795756 2.393439 89 V 0.798762 2.614822 90 V 0.810662 2.533625 91 V 0.828479 2.500891 92 V 0.841995 2.285387 93 V 0.854436 2.766165 94 V 0.864518 2.706304 95 V 0.880619 2.597233 96 V 0.884471 2.488915 97 V 0.885196 2.711197 98 V 0.887090 2.868001 99 V 0.898057 2.577371 100 V 0.913802 2.700588 101 V 0.937174 2.656077 102 V 0.940278 2.589280 103 V 0.951221 2.714834 104 V 1.007967 2.256235 105 V 1.014398 2.335464 106 V 1.022973 2.836242 107 V 1.027192 2.465816 108 V 1.092046 3.076250 109 V 1.099176 2.655328 110 V 1.114143 2.822329 111 V 1.149190 2.615963 112 V 1.151810 2.999930 113 V 1.189379 2.470831 114 V 1.204062 2.547919 115 V 1.251297 2.394833 116 V 1.264443 2.522737 117 V 1.367271 2.620181 118 V 1.370432 2.851946 119 V 1.398344 2.557564 120 V 1.427156 2.655785 121 V 1.432168 2.569783 122 V 1.438606 2.643344 123 V 1.475733 2.604471 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585305 2.729157 127 V 1.639972 2.848224 128 V 1.661074 2.867753 129 V 1.720401 2.847916 130 V 1.723417 2.955697 131 V 1.758449 2.889989 132 V 1.770896 3.084120 133 V 1.794202 3.089680 134 V 1.859997 3.080302 135 V 1.877740 3.223167 136 V 1.885291 3.368957 137 V 1.908433 3.243745 138 V 1.935589 3.247649 139 V 1.958243 3.420386 140 V 1.976491 3.549541 141 V 1.978281 3.713072 142 V 1.981006 3.536813 143 V 2.000548 3.502650 144 V 2.019345 3.666128 145 V 2.041528 3.521301 146 V 2.088855 3.490862 147 V 2.120258 3.689689 148 V 2.140781 3.517672 149 V 2.160264 3.640899 150 V 2.230030 3.505799 151 V 2.254890 3.549560 152 V 2.262093 3.557703 153 V 2.279789 3.600080 154 V 2.291937 3.680184 155 V 2.309524 3.817482 156 V 2.318515 3.601864 157 V 2.371180 3.779067 158 V 2.401492 3.844875 159 V 2.434364 3.875187 160 V 2.448046 3.771087 161 V 2.451423 3.854441 162 V 2.484060 3.927443 163 V 2.522273 3.909366 164 V 2.545401 4.007242 165 V 2.598869 4.362494 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223319 169 V 2.692961 4.304416 170 V 2.694418 4.369132 171 V 2.736161 4.291609 172 V 2.765836 4.302923 173 V 2.803848 4.577471 174 V 2.866822 4.485872 175 V 2.879869 4.651798 176 V 2.944552 4.768070 177 V 3.105787 4.916534 178 V 3.131140 4.838647 179 V 4.006180 10.862388 180 V 4.105674 10.794416 181 V 4.127679 10.147677 182 V 4.252013 10.394787 183 V 4.268109 10.249955 184 V 4.362041 10.479333 185 V 4.370214 10.258818 186 V 4.448551 10.340454 187 V 4.489378 10.367801 188 V 4.649642 10.705346 189 V 4.874503 11.552503 Total kinetic energy from orbitals= 4.958562961254D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RB3LYP|6-31G(d)|C9H12O2|JD2615|11-M ar-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.1 183531863,0.7040649751,-0.6570430978|H,-2.683872931,1.2447022924,-1.41 35459199|C,-1.1761526448,1.3646177871,0.1166499791|H,-1.0737845452,2.4 447894968,0.0227415367|C,-2.1183596733,-0.7036910082,-0.6572779761|H,- 2.6838798691,-1.244079675,-1.4139534879|C,-1.1759971906,-1.3644338175, 0.1161149986|H,-1.0737333091,-2.4445974177,0.0219782402|C,0.7399380124 ,0.6946568956,-0.9980231138|C,0.739714799,-0.6945603611,-0.9981350261| C,-0.7295808753,0.7789587248,1.4407001684|C,-0.7296727031,-0.779199622 6,1.4404640819|H,0.4599509197,1.3447728631,-1.8100916512|H,0.459927753 6,-1.3443148351,-1.8105792435|H,0.2533239985,1.1832867317,1.7064636245 |H,-1.4190935905,1.1416948475,2.2156600391|H,0.2531151357,-1.183713966 2,1.7063510585|H,-1.4194418874,-1.1420938888,2.2151152603|O,1.82322291 45,1.1478700955,-0.2488703555|O,1.8230463861,-1.1481162189,-0.24914919 73|C,2.4318291945,-0.0002526021,0.3348355616|H,3.5084665391,-0.0002947 36,0.1192934447|H,2.2649107528,-0.0003525605,1.4207410757||Version=EM6 4W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=9.197e-009|RMSF=1.461e-005 |Dipole=0.1114359,0.0001049,-0.1023561|Quadrupole=-1.0453935,-1.328539 6,2.373933,-0.0001828,2.0468859,-0.0007832|PG=C01 [X(C9H12O2)]||@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 19 minutes 45.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 15:27:36 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\Endo\endo_b3lyp_TS1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1183531863,0.7040649751,-0.6570430978 H,0,-2.683872931,1.2447022924,-1.4135459199 C,0,-1.1761526448,1.3646177871,0.1166499791 H,0,-1.0737845452,2.4447894968,0.0227415367 C,0,-2.1183596733,-0.7036910082,-0.6572779761 H,0,-2.6838798691,-1.244079675,-1.4139534879 C,0,-1.1759971906,-1.3644338175,0.1161149986 H,0,-1.0737333091,-2.4445974177,0.0219782402 C,0,0.7399380124,0.6946568956,-0.9980231138 C,0,0.739714799,-0.6945603611,-0.9981350261 C,0,-0.7295808753,0.7789587248,1.4407001684 C,0,-0.7296727031,-0.7791996226,1.4404640819 H,0,0.4599509197,1.3447728631,-1.8100916512 H,0,0.4599277536,-1.3443148351,-1.8105792435 H,0,0.2533239985,1.1832867317,1.7064636245 H,0,-1.4190935905,1.1416948475,2.2156600391 H,0,0.2531151357,-1.1837139662,1.7063510585 H,0,-1.4194418874,-1.1420938888,2.2151152603 O,0,1.8232229145,1.1478700955,-0.2488703555 O,0,1.8230463861,-1.1481162189,-0.2491491973 C,0,2.4318291945,-0.0002526021,0.3348355616 H,0,3.5084665391,-0.000294736,0.1192934447 H,0,2.2649107528,-0.0003525605,1.4207410757 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4078 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(3,9) 2.3158 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0883 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(7,10) 2.3152 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.5151 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.0773 calculate D2E/DX2 analytically ! ! R14 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(10,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5582 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(12,17) 1.0955 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(15,23) 2.3514 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.3514 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.2851 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7789 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.4556 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.2254 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 98.965 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 120.2487 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 99.652 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 115.5336 calculate D2E/DX2 analytically ! ! A9 A(9,3,11) 93.7233 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 119.7795 calculate D2E/DX2 analytically ! ! A11 A(1,5,7) 118.4513 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.287 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.2233 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 98.9768 calculate D2E/DX2 analytically ! ! A15 A(5,7,12) 120.2424 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 99.6525 calculate D2E/DX2 analytically ! ! A17 A(8,7,12) 115.5307 calculate D2E/DX2 analytically ! ! A18 A(10,7,12) 93.7364 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 106.8107 calculate D2E/DX2 analytically ! ! A20 A(3,9,13) 88.4646 calculate D2E/DX2 analytically ! ! A21 A(3,9,19) 106.8868 calculate D2E/DX2 analytically ! ! A22 A(10,9,13) 127.1127 calculate D2E/DX2 analytically ! ! A23 A(10,9,19) 108.9986 calculate D2E/DX2 analytically ! ! A24 A(13,9,19) 114.281 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 106.8238 calculate D2E/DX2 analytically ! ! A26 A(7,10,14) 88.4841 calculate D2E/DX2 analytically ! ! A27 A(7,10,20) 106.89 calculate D2E/DX2 analytically ! ! A28 A(9,10,14) 127.1028 calculate D2E/DX2 analytically ! ! A29 A(9,10,20) 108.9923 calculate D2E/DX2 analytically ! ! A30 A(14,10,20) 114.2747 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 112.7306 calculate D2E/DX2 analytically ! ! A32 A(3,11,15) 109.4982 calculate D2E/DX2 analytically ! ! A33 A(3,11,16) 107.6832 calculate D2E/DX2 analytically ! ! A34 A(12,11,15) 111.6636 calculate D2E/DX2 analytically ! ! A35 A(12,11,16) 109.2786 calculate D2E/DX2 analytically ! ! A36 A(15,11,16) 105.667 calculate D2E/DX2 analytically ! ! A37 A(7,12,11) 112.7314 calculate D2E/DX2 analytically ! ! A38 A(7,12,17) 109.4984 calculate D2E/DX2 analytically ! ! A39 A(7,12,18) 107.6808 calculate D2E/DX2 analytically ! ! A40 A(11,12,17) 111.6631 calculate D2E/DX2 analytically ! ! A41 A(11,12,18) 109.2789 calculate D2E/DX2 analytically ! ! A42 A(17,12,18) 105.6685 calculate D2E/DX2 analytically ! ! A43 A(11,15,23) 123.5229 calculate D2E/DX2 analytically ! ! A44 A(12,17,23) 123.5189 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8824 calculate D2E/DX2 analytically ! ! A46 A(10,20,21) 106.8836 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7864 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8866 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7879 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8886 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(15,23,17) 60.4388 calculate D2E/DX2 analytically ! ! A54 A(15,23,21) 104.4791 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 104.4824 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 5.5795 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) -100.8452 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 159.4774 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 171.6712 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,9) 65.2465 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,11) -34.4309 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,7) 166.1561 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,6) -166.1641 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,7) -0.0079 calculate D2E/DX2 analytically ! ! D11 D(1,3,9,10) -56.5212 calculate D2E/DX2 analytically ! ! D12 D(1,3,9,13) 71.9741 calculate D2E/DX2 analytically ! ! D13 D(1,3,9,19) -173.0802 calculate D2E/DX2 analytically ! ! D14 D(4,3,9,10) -178.406 calculate D2E/DX2 analytically ! ! D15 D(4,3,9,13) -49.9107 calculate D2E/DX2 analytically ! ! D16 D(4,3,9,19) 65.0351 calculate D2E/DX2 analytically ! ! D17 D(11,3,9,10) 64.9002 calculate D2E/DX2 analytically ! ! D18 D(11,3,9,13) -166.6045 calculate D2E/DX2 analytically ! ! D19 D(11,3,9,19) -51.6587 calculate D2E/DX2 analytically ! ! D20 D(1,3,11,12) 32.6096 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,15) 157.5644 calculate D2E/DX2 analytically ! ! D22 D(1,3,11,16) -88.0063 calculate D2E/DX2 analytically ! ! D23 D(4,3,11,12) -172.5744 calculate D2E/DX2 analytically ! ! D24 D(4,3,11,15) -47.6196 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,16) 66.8097 calculate D2E/DX2 analytically ! ! D26 D(9,3,11,12) -70.0245 calculate D2E/DX2 analytically ! ! D27 D(9,3,11,15) 54.9303 calculate D2E/DX2 analytically ! ! D28 D(9,3,11,16) 169.3596 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) -171.6814 calculate D2E/DX2 analytically ! ! D30 D(1,5,7,10) -65.2494 calculate D2E/DX2 analytically ! ! D31 D(1,5,7,12) 34.4492 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -5.5977 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,10) 100.8343 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,12) -159.4672 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,9) 56.5239 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,14) -71.9706 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,20) 173.0835 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) 178.4101 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,14) 49.9156 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,20) -65.0303 calculate D2E/DX2 analytically ! ! D41 D(12,7,10,9) -64.896 calculate D2E/DX2 analytically ! ! D42 D(12,7,10,14) 166.6094 calculate D2E/DX2 analytically ! ! D43 D(12,7,10,20) 51.6636 calculate D2E/DX2 analytically ! ! D44 D(5,7,12,11) -32.6353 calculate D2E/DX2 analytically ! ! D45 D(5,7,12,17) -157.5902 calculate D2E/DX2 analytically ! ! D46 D(5,7,12,18) 87.9799 calculate D2E/DX2 analytically ! ! D47 D(8,7,12,11) 172.5759 calculate D2E/DX2 analytically ! ! D48 D(8,7,12,17) 47.621 calculate D2E/DX2 analytically ! ! D49 D(8,7,12,18) -66.8089 calculate D2E/DX2 analytically ! ! D50 D(10,7,12,11) 70.0193 calculate D2E/DX2 analytically ! ! D51 D(10,7,12,17) -54.9356 calculate D2E/DX2 analytically ! ! D52 D(10,7,12,18) -169.3654 calculate D2E/DX2 analytically ! ! D53 D(3,9,10,7) -0.0007 calculate D2E/DX2 analytically ! ! D54 D(3,9,10,14) 101.1887 calculate D2E/DX2 analytically ! ! D55 D(3,9,10,20) -115.1558 calculate D2E/DX2 analytically ! ! D56 D(13,9,10,7) -101.1577 calculate D2E/DX2 analytically ! ! D57 D(13,9,10,14) 0.0317 calculate D2E/DX2 analytically ! ! D58 D(13,9,10,20) 143.6872 calculate D2E/DX2 analytically ! ! D59 D(19,9,10,7) 115.147 calculate D2E/DX2 analytically ! ! D60 D(19,9,10,14) -143.6636 calculate D2E/DX2 analytically ! ! D61 D(19,9,10,20) -0.0081 calculate D2E/DX2 analytically ! ! D62 D(3,9,19,21) 109.4621 calculate D2E/DX2 analytically ! ! D63 D(10,9,19,21) -5.6364 calculate D2E/DX2 analytically ! ! D64 D(13,9,19,21) -154.4399 calculate D2E/DX2 analytically ! ! D65 D(7,10,20,21) -109.463 calculate D2E/DX2 analytically ! ! D66 D(9,10,20,21) 5.6494 calculate D2E/DX2 analytically ! ! D67 D(14,10,20,21) 154.4173 calculate D2E/DX2 analytically ! ! D68 D(3,11,12,7) 0.0139 calculate D2E/DX2 analytically ! ! D69 D(3,11,12,17) 123.7798 calculate D2E/DX2 analytically ! ! D70 D(3,11,12,18) -119.682 calculate D2E/DX2 analytically ! ! D71 D(15,11,12,7) -123.7516 calculate D2E/DX2 analytically ! ! D72 D(15,11,12,17) 0.0144 calculate D2E/DX2 analytically ! ! D73 D(15,11,12,18) 116.5526 calculate D2E/DX2 analytically ! ! D74 D(16,11,12,7) 119.712 calculate D2E/DX2 analytically ! ! D75 D(16,11,12,17) -116.5221 calculate D2E/DX2 analytically ! ! D76 D(16,11,12,18) 0.0161 calculate D2E/DX2 analytically ! ! D77 D(3,11,15,23) -101.4651 calculate D2E/DX2 analytically ! ! D78 D(12,11,15,23) 24.1055 calculate D2E/DX2 analytically ! ! D79 D(16,11,15,23) 142.8149 calculate D2E/DX2 analytically ! ! D80 D(7,12,17,23) 101.4442 calculate D2E/DX2 analytically ! ! D81 D(11,12,17,23) -24.1272 calculate D2E/DX2 analytically ! ! D82 D(18,12,17,23) -142.8377 calculate D2E/DX2 analytically ! ! D83 D(11,15,23,17) -26.0641 calculate D2E/DX2 analytically ! ! D84 D(11,15,23,21) 72.5904 calculate D2E/DX2 analytically ! ! D85 D(12,17,23,15) 26.0737 calculate D2E/DX2 analytically ! ! D86 D(12,17,23,21) -72.5753 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0319 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 128.3518 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -110.4655 calculate D2E/DX2 analytically ! ! D90 D(10,20,21,19) -9.0369 calculate D2E/DX2 analytically ! ! D91 D(10,20,21,22) -128.3558 calculate D2E/DX2 analytically ! ! D92 D(10,20,21,23) 110.4593 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,15) 27.6595 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) 90.3008 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,15) -90.3003 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) -27.659 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,15) 148.678 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.6807 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 -2.118353 0.704065 -0.657043 2 1 0 -2.683873 1.244702 -1.413546 3 6 0 -1.176153 1.364618 0.116650 4 1 0 -1.073785 2.444789 0.022742 5 6 0 -2.118360 -0.703691 -0.657278 6 1 0 -2.683880 -1.244080 -1.413953 7 6 0 -1.175997 -1.364434 0.116115 8 1 0 -1.073733 -2.444597 0.021978 9 6 0 0.739938 0.694657 -0.998023 10 6 0 0.739715 -0.694560 -0.998135 11 6 0 -0.729581 0.778959 1.440700 12 6 0 -0.729673 -0.779200 1.440464 13 1 0 0.459951 1.344773 -1.810092 14 1 0 0.459928 -1.344315 -1.810579 15 1 0 0.253324 1.183287 1.706464 16 1 0 -1.419094 1.141695 2.215660 17 1 0 0.253115 -1.183714 1.706351 18 1 0 -1.419442 -1.142094 2.215115 19 8 0 1.823223 1.147870 -0.248870 20 8 0 1.823046 -1.148116 -0.249149 21 6 0 2.431829 -0.000253 0.334836 22 1 0 3.508467 -0.000295 0.119293 23 1 0 2.264911 -0.000353 1.420741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088300 0.000000 3 C 1.386605 2.151534 0.000000 4 H 2.140877 2.468910 1.089068 0.000000 5 C 1.407756 2.165175 2.400962 3.386221 0.000000 6 H 2.165179 2.488782 3.379540 4.273670 1.088297 7 C 2.400936 3.379518 2.729052 3.811738 1.386638 8 H 3.386204 4.273665 3.811768 4.889387 2.140885 9 C 2.878573 3.492519 2.315761 2.719286 3.200211 10 C 3.200164 3.956546 3.025477 3.766495 2.878343 11 C 2.516908 3.490400 1.515101 2.214515 2.920354 12 C 2.920281 4.007549 2.558863 3.538708 2.516878 13 H 2.896149 3.170314 2.527758 2.630905 3.488964 14 H 3.489131 4.091959 3.705305 4.480028 2.896216 15 H 3.382406 4.285482 2.145645 2.487474 3.843546 16 H 2.988797 3.844660 2.124749 2.574138 3.485426 17 H 3.843592 4.925126 3.326252 4.214409 3.382463 18 H 3.485122 4.523579 3.278163 4.218023 2.988532 19 O 3.987429 4.656153 3.029330 3.185659 4.373917 20 O 4.373967 5.233901 3.929737 4.623259 3.987325 21 C 4.709994 5.547717 3.863678 4.285436 4.709919 22 H 5.723628 6.499591 4.879411 5.194688 5.723548 23 H 4.901673 5.837277 3.924884 4.368067 4.901623 6 7 8 9 10 6 H 0.000000 7 C 2.151582 0.000000 8 H 2.468950 1.089070 0.000000 9 C 3.956542 3.025222 3.766261 0.000000 10 C 3.492260 2.315218 2.718797 1.389217 0.000000 11 C 4.007620 2.558895 3.538718 2.848502 3.205933 12 C 3.490378 1.515125 2.214504 3.205968 2.848338 13 H 4.091791 3.704916 4.479732 1.077265 2.212786 14 H 3.170313 2.527609 2.630780 2.212704 1.077278 15 H 4.925066 3.326116 4.214275 2.791021 3.328324 16 H 4.523903 3.278394 4.218176 3.897309 4.284946 17 H 4.285544 2.145664 2.487462 3.328500 2.791110 18 H 3.844391 2.124736 2.574078 4.284954 3.897079 19 O 5.233815 3.929403 4.622936 1.392888 2.264937 20 O 4.656003 3.028939 3.185233 2.264895 1.392947 21 C 5.547598 3.863320 4.285052 2.263163 2.263211 22 H 6.499462 4.879046 5.194289 3.065307 3.065394 23 H 5.837198 3.924616 4.367770 2.942618 2.942636 11 12 13 14 15 11 C 0.000000 12 C 1.558158 0.000000 13 H 3.507532 4.061105 0.000000 14 H 4.061285 3.507675 2.689088 0.000000 15 H 1.095542 2.210971 3.526320 4.336017 0.000000 16 H 1.098894 2.183132 4.447328 5.091323 1.748711 17 H 2.210960 1.095536 4.336058 3.526665 2.367001 18 H 2.183133 1.098890 5.091062 4.447374 2.909341 19 O 3.083432 3.617281 2.081993 3.241681 2.507821 20 O 3.617335 3.083386 3.241769 2.081982 3.424017 21 C 3.438695 3.438643 3.209067 3.209003 2.833375 22 H 4.507150 4.507106 3.850348 3.850245 3.809977 23 H 3.094302 3.094272 3.937705 3.937719 2.351408 16 17 18 19 20 16 H 0.000000 17 H 2.909159 0.000000 18 H 2.283789 1.748720 0.000000 19 O 4.072661 3.424093 4.672262 0.000000 20 O 4.672258 2.507974 4.072636 2.295986 0.000000 21 C 4.435217 2.833449 4.435261 1.424535 1.424516 22 H 5.475376 3.810058 5.475441 2.072166 2.072169 23 H 3.938027 2.351433 3.938154 2.073911 2.073919 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098659 1.800055 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 -2.109640 0.703616 -0.726930 2 1 0 -2.649303 1.243933 -1.502313 3 6 0 -1.194217 1.364537 0.077965 4 1 0 -1.088842 2.444688 -0.012796 5 6 0 -2.109495 -0.704140 -0.726685 6 1 0 -2.649041 -1.244849 -1.501872 7 6 0 -1.193764 -1.364515 0.078366 8 1 0 -1.088264 -2.444698 -0.011889 9 6 0 0.758550 0.694418 -0.971030 10 6 0 0.758473 -0.694799 -0.970675 11 6 0 -0.792627 0.779376 1.416562 12 6 0 -0.792551 -0.778783 1.416855 13 1 0 0.506125 1.344228 -1.792326 14 1 0 0.506394 -1.344860 -1.791897 15 1 0 0.180685 1.183905 1.715283 16 1 0 -1.507995 1.142295 2.167632 17 1 0 0.180722 -1.183095 1.715971 18 1 0 -1.508091 -1.141494 2.167855 19 8 0 1.815828 1.148008 -0.185818 20 8 0 1.815897 -1.147979 -0.185320 21 6 0 2.404460 0.000151 0.418531 22 1 0 3.487772 0.000159 0.239530 23 1 0 2.200906 0.000399 1.498170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100545 1.0126948 0.9486288 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986642486605 1.329640629476 -1.373699160055 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986642486605 1.329640629476 -1.373699160055 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986642486605 1.329640629476 -1.373699160055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986642486605 1.329640629476 -1.373699160055 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.006457199513 2.350692720946 -2.838960903093 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.006457199513 2.350692720946 -2.838960903093 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -2.256742946765 2.578600844991 0.147331881015 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -2.256742946765 2.578600844991 0.147331881015 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -2.256742946765 2.578600844991 0.147331881015 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -2.256742946765 2.578600844991 0.147331881015 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -2.057612465966 4.619791565225 -0.024180876483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -2.057612465966 4.619791565225 -0.024180876483 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -3.986367149293 -1.330632623157 -1.373235488614 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -3.986367149293 -1.330632623157 -1.373235488614 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -3.986367149293 -1.330632623157 -1.373235488614 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -3.986367149293 -1.330632623157 -1.373235488614 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -5.005962363215 -2.352423564964 -2.838126389928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -5.005962363215 -2.352423564964 -2.838126389928 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 -2.255886743036 -2.578559270814 0.148091057500 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 -2.255886743036 -2.578559270814 0.148091057500 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 -2.255886743036 -2.578559270814 0.148091057500 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 -2.255886743036 -2.578559270814 0.148091057500 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.056520206309 -4.619810550540 -0.022466636301 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.056520206309 -4.619810550540 -0.022466636301 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 1.433451557854 1.312259895573 -1.834980619394 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 1.433451557854 1.312259895573 -1.834980619394 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 1.433451557854 1.312259895573 -1.834980619394 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 1.433451557854 1.312259895573 -1.834980619394 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.433306126279 -1.312980211643 -1.834310515299 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.433306126279 -1.312980211643 -1.834310515299 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.433306126279 -1.312980211643 -1.834310515299 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.433306126279 -1.312980211643 -1.834310515299 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.497847770177 1.472806393352 2.676914777936 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 -1.497847770177 1.472806393352 2.676914777936 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 -1.497847770177 1.472806393352 2.676914777936 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.497847770177 1.472806393352 2.676914777936 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.497704412715 -1.471686138505 2.677467688430 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 -1.497704412715 -1.471686138505 2.677467688430 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 -1.497704412715 -1.471686138505 2.677467688430 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.497704412715 -1.471686138505 2.677467688430 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 41 S 3 bf 129 - 129 0.956437169235 2.540222678771 -3.387005537354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 42 S 1 bf 130 - 130 0.956437169235 2.540222678771 -3.387005537354 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 43 S 3 bf 131 - 131 0.956945255814 -2.541416611640 -3.386194046655 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 44 S 1 bf 132 - 132 0.956945255814 -2.541416611640 -3.386194046655 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 0.341444405595 2.237256706915 3.241414290224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 0.341444405595 2.237256706915 3.241414290224 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -2.849698226930 2.158624126729 4.096230920763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -2.849698226930 2.158624126729 4.096230920763 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.341515441386 -2.235726201323 3.242714528507 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.341515441386 -2.235726201323 3.242714528507 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.849879017389 -2.157111278793 4.096652296985 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.849879017389 -2.157111278793 4.096652296985 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431418105434 2.169419777808 -0.351145690968 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 O19 Shell 54 SP 3 bf 142 - 145 3.431418105434 2.169419777808 -0.351145690968 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 O19 Shell 55 SP 1 bf 146 - 149 3.431418105434 2.169419777808 -0.351145690968 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431418105434 2.169419777808 -0.351145690968 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431547087648 -2.169365501667 -0.350203210264 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 O20 Shell 58 SP 3 bf 157 - 160 3.431547087648 -2.169365501667 -0.350203210264 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 O20 Shell 59 SP 1 bf 161 - 164 3.431547087648 -2.169365501667 -0.350203210264 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431547087648 -2.169365501667 -0.350203210264 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543770826622 0.000285818492 0.790909892696 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 C21 Shell 62 SP 3 bf 172 - 175 4.543770826622 0.000285818492 0.790909892696 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 C21 Shell 63 SP 1 bf 176 - 179 4.543770826622 0.000285818492 0.790909892696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543770826622 0.000285818492 0.790909892696 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590933822248 0.000300536320 0.452646332260 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 6.590933822248 0.000300536320 0.452646332260 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.159109827393 0.000753636633 2.831130145647 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 4.159109827393 0.000753636633 2.831130145647 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 650.5228667681 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 2\Attempt 2\Endo\endo_b3lyp_TS1.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) = -500.488668966 A.U. after 2 cycles NFock= 2 Conv=0.82D-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. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.94D-13 9.80D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.75D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 406 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 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -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 -0.44355 -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 0.43216 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 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0.000065 0.000065 23 H 0.000713 0.000009 0.004886 0.004883 0.000523 0.000521 13 14 15 16 17 18 1 C -0.004214 0.002107 0.003493 -0.005864 0.001073 0.001690 2 H 0.000298 0.000020 -0.000199 -0.000050 0.000017 -0.000001 3 C -0.018628 0.001042 -0.033807 -0.039441 0.001389 0.002383 4 H -0.000379 -0.000034 -0.000666 -0.000656 -0.000156 -0.000112 5 C 0.002109 -0.004216 0.001074 0.001688 0.003495 -0.005869 6 H 0.000020 0.000298 0.000017 -0.000001 -0.000199 -0.000050 7 C 0.001041 -0.018653 0.001387 0.002385 -0.033809 -0.039439 8 H -0.000034 -0.000381 -0.000156 -0.000112 -0.000666 -0.000656 9 C 0.381022 -0.042180 -0.010506 0.002064 0.000554 0.000341 10 C -0.042182 0.381024 0.000554 0.000341 -0.010496 0.002065 11 C 0.000460 0.000286 0.352747 0.375830 -0.027675 -0.034061 12 C 0.000286 0.000463 -0.027672 -0.034065 0.352754 0.375825 13 H 0.540703 -0.000192 0.000522 -0.000059 -0.000050 0.000003 14 H -0.000192 0.540743 -0.000050 0.000003 0.000522 -0.000059 15 H 0.000522 -0.000050 0.605948 -0.042576 -0.012410 0.004406 16 H -0.000059 0.000003 -0.042576 0.602110 0.004405 -0.012450 17 H -0.000050 0.000522 -0.012410 0.004405 0.605938 -0.042570 18 H 0.000003 -0.000059 0.004406 -0.012450 -0.042570 0.602103 19 O -0.036732 0.002500 0.013075 0.000029 0.000123 -0.000028 20 O 0.002500 -0.036735 0.000123 -0.000028 0.013068 0.000029 21 C 0.005649 0.005648 -0.000290 -0.000014 -0.000290 -0.000014 22 H 0.000082 0.000082 0.000259 -0.000002 0.000258 -0.000002 23 H -0.000393 -0.000394 -0.001800 0.000088 -0.001798 0.000088 19 20 21 22 23 1 C 0.000579 0.000474 -0.000126 0.000006 -0.000061 2 H -0.000014 0.000001 0.000000 0.000000 0.000000 3 C -0.010798 -0.000388 0.000261 -0.000074 0.000713 4 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 5 C 0.000474 0.000581 -0.000126 0.000006 -0.000061 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C -0.000389 -0.010803 0.000261 -0.000074 0.000713 8 H -0.000011 0.000524 -0.000038 0.000000 0.000009 9 C 0.230645 -0.039161 -0.058168 0.003980 0.004886 10 C -0.039162 0.230613 -0.058172 0.003981 0.004883 11 C -0.004494 0.000320 -0.000445 0.000065 0.000523 12 C 0.000321 -0.004491 -0.000444 0.000065 0.000521 13 H -0.036732 0.002500 0.005649 0.000082 -0.000393 14 H 0.002500 -0.036735 0.005648 0.000082 -0.000394 15 H 0.013075 0.000123 -0.000290 0.000259 -0.001800 16 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 17 H 0.000123 0.013068 -0.000290 0.000258 -0.001798 18 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 19 O 8.190571 -0.042474 0.255621 -0.035477 -0.050903 20 O -0.042474 8.190622 0.255647 -0.035480 -0.050904 21 C 0.255621 0.255647 4.669087 0.366200 0.360630 22 H -0.035477 -0.035480 0.366200 0.618342 -0.072749 23 H -0.050903 -0.050904 0.360630 -0.072749 0.665396 Mulliken charges: 1 1 C -0.110659 2 H 0.115827 3 C -0.149474 4 H 0.122803 5 C -0.110663 6 H 0.115825 7 C -0.149481 8 H 0.122810 9 C 0.074817 10 C 0.074776 11 C -0.285518 12 C -0.285491 13 H 0.168168 14 H 0.168157 15 H 0.146527 16 H 0.146375 17 H 0.146521 18 H 0.146378 19 O -0.473982 20 O -0.474015 21 C 0.199162 22 H 0.150532 23 H 0.140604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005168 3 C -0.026671 5 C 0.005162 7 C -0.026671 9 C 0.242985 10 C 0.242933 11 C 0.007385 12 C 0.007408 19 O -0.473982 20 O -0.474015 21 C 0.490298 APT charges: 1 1 C -0.099057 2 H 0.001906 3 C 0.123433 4 H -0.027098 5 C -0.099325 6 H 0.001918 7 C 0.123608 8 H -0.027094 9 C 0.345861 10 C 0.345696 11 C 0.068950 12 C 0.068952 13 H 0.008140 14 H 0.008108 15 H -0.021299 16 H -0.041904 17 H -0.021303 18 H -0.041899 19 O -0.678560 20 O -0.678401 21 C 0.788444 22 H -0.078394 23 H -0.070682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097151 3 C 0.096335 5 C -0.097407 7 C 0.096513 9 C 0.354000 10 C 0.353805 11 C 0.005747 12 C 0.005751 19 O -0.678560 20 O -0.678401 21 C 0.639368 Electronic spatial extent (au): = 1462.9364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0002 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0007 XZ= 2.5914 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0007 XZ= 2.5914 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3442 YYY= -0.0022 ZZZ= -4.5867 XYY= -4.5873 XXY= 0.0034 XXZ= 2.3254 XZZ= 4.2953 YZZ= 0.0012 YYZ= -4.6289 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4000 YYYY= -454.0306 ZZZZ= -400.8071 XXXY= 0.0081 XXXZ= 25.2343 YYYX= -0.0005 YYYZ= 0.0007 ZZZX= -1.4106 ZZZY= -0.0050 XXYY= -270.3238 XXZZ= -230.4654 YYZZ= -137.0199 XXYZ= 0.0050 YYXZ= 2.4751 ZZXY= -0.0013 N-N= 6.505228667681D+02 E-N=-2.466014303265D+03 KE= 4.958562970264D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176844 29.026246 2 O -19.176823 29.026263 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186435 15.889777 7 O -10.186412 15.884739 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876089 11 O -10.168859 15.885790 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756408 20 O -0.603977 1.457276 21 O -0.584675 1.408520 22 O -0.532358 1.336069 23 O -0.511507 1.178771 24 O -0.494175 0.996073 25 O -0.470196 1.352484 26 O -0.446704 1.573936 27 O -0.443555 1.142240 28 O -0.441062 1.574471 29 O -0.405576 1.357473 30 O -0.397902 1.212948 31 O -0.389630 1.719084 32 O -0.384144 1.292312 33 O -0.373263 1.574618 34 O -0.355250 2.367371 35 O -0.348812 1.413686 36 O -0.328576 1.796837 37 O -0.319424 1.469877 38 O -0.317079 1.391341 39 O -0.286252 1.368568 40 O -0.198000 1.279608 41 O -0.185601 1.798685 42 V -0.006977 1.479621 43 V 0.010181 1.673665 44 V 0.083769 0.939873 45 V 0.112319 0.984336 46 V 0.119120 1.771720 47 V 0.122466 1.841674 48 V 0.123158 1.000098 49 V 0.135169 1.073538 50 V 0.144246 1.535748 51 V 0.145263 1.041253 52 V 0.163925 1.653019 53 V 0.171448 1.388948 54 V 0.177644 1.367548 55 V 0.192704 1.270969 56 V 0.197721 2.353037 57 V 0.203004 1.219677 58 V 0.228815 1.314946 59 V 0.236115 1.143407 60 V 0.242696 1.411922 61 V 0.249130 1.439855 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752509 65 V 0.370111 2.525422 66 V 0.432155 1.929602 67 V 0.473978 1.814194 68 V 0.477944 1.842597 69 V 0.491399 1.615900 70 V 0.508273 2.036064 71 V 0.523157 2.095902 72 V 0.546507 2.522733 73 V 0.547872 1.755673 74 V 0.548669 2.108023 75 V 0.568897 2.371414 76 V 0.579354 2.171804 77 V 0.607446 2.323652 78 V 0.613359 1.951016 79 V 0.618222 1.942365 80 V 0.636317 2.359063 81 V 0.663101 2.521634 82 V 0.678638 2.532030 83 V 0.712839 2.399728 84 V 0.722948 2.418593 85 V 0.740950 2.512551 86 V 0.751916 2.579598 87 V 0.775339 2.173991 88 V 0.795756 2.393439 89 V 0.798762 2.614822 90 V 0.810662 2.533625 91 V 0.828479 2.500891 92 V 0.841995 2.285387 93 V 0.854436 2.766165 94 V 0.864518 2.706304 95 V 0.880619 2.597233 96 V 0.884470 2.488915 97 V 0.885196 2.711196 98 V 0.887090 2.868002 99 V 0.898057 2.577371 100 V 0.913802 2.700588 101 V 0.937174 2.656076 102 V 0.940278 2.589280 103 V 0.951221 2.714834 104 V 1.007967 2.256235 105 V 1.014398 2.335464 106 V 1.022973 2.836242 107 V 1.027192 2.465816 108 V 1.092046 3.076250 109 V 1.099176 2.655328 110 V 1.114143 2.822328 111 V 1.149190 2.615963 112 V 1.151810 2.999931 113 V 1.189379 2.470831 114 V 1.204062 2.547919 115 V 1.251297 2.394833 116 V 1.264443 2.522738 117 V 1.367271 2.620181 118 V 1.370432 2.851946 119 V 1.398344 2.557564 120 V 1.427156 2.655785 121 V 1.432168 2.569783 122 V 1.438606 2.643344 123 V 1.475733 2.604471 124 V 1.492054 2.727511 125 V 1.526436 2.731791 126 V 1.585305 2.729157 127 V 1.639972 2.848224 128 V 1.661074 2.867753 129 V 1.720401 2.847916 130 V 1.723417 2.955697 131 V 1.758449 2.889989 132 V 1.770896 3.084120 133 V 1.794202 3.089679 134 V 1.859997 3.080302 135 V 1.877740 3.223167 136 V 1.885291 3.368957 137 V 1.908433 3.243745 138 V 1.935589 3.247649 139 V 1.958243 3.420386 140 V 1.976491 3.549542 141 V 1.978281 3.713075 142 V 1.981006 3.536810 143 V 2.000548 3.502650 144 V 2.019345 3.666128 145 V 2.041528 3.521301 146 V 2.088855 3.490862 147 V 2.120258 3.689689 148 V 2.140781 3.517672 149 V 2.160264 3.640899 150 V 2.230030 3.505799 151 V 2.254890 3.549559 152 V 2.262093 3.557703 153 V 2.279789 3.600080 154 V 2.291937 3.680184 155 V 2.309524 3.817482 156 V 2.318515 3.601864 157 V 2.371180 3.779067 158 V 2.401492 3.844875 159 V 2.434364 3.875187 160 V 2.448046 3.771087 161 V 2.451423 3.854441 162 V 2.484060 3.927443 163 V 2.522273 3.909365 164 V 2.545401 4.007242 165 V 2.598869 4.362494 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223319 169 V 2.692961 4.304416 170 V 2.694418 4.369132 171 V 2.736160 4.291609 172 V 2.765835 4.302923 173 V 2.803848 4.577471 174 V 2.866822 4.485872 175 V 2.879869 4.651798 176 V 2.944552 4.768070 177 V 3.105787 4.916534 178 V 3.131140 4.838647 179 V 4.006180 10.862388 180 V 4.105674 10.794416 181 V 4.127679 10.147677 182 V 4.252013 10.394786 183 V 4.268109 10.249955 184 V 4.362041 10.479333 185 V 4.370214 10.258818 186 V 4.448550 10.340454 187 V 4.489378 10.367801 188 V 4.649642 10.705346 189 V 4.874503 11.552503 Total kinetic energy from orbitals= 4.958562970264D+02 Exact polarizability: 121.195 0.003 96.577 6.400 0.001 86.091 Approx polarizability: 204.024 0.014 180.116 8.212 -0.003 127.239 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 --- -528.9539 -6.1614 -0.0011 -0.0006 -0.0005 2.3530 Low frequencies --- 12.7517 98.5140 123.2458 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5921858 5.1139900 9.0110709 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 -- -528.9538 98.5084 123.2415 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0877 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 2 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 5 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 6 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 7 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 8 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 11 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 12 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 13 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 14 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 15 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 16 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 17 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 18 1 -0.11 -0.02 -0.11 0.07 0.10 -0.02 -0.05 0.01 0.02 19 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 20 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 23 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1218 172.9584 199.8780 Red. masses -- 4.5112 4.0382 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4462 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 2 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 3 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 5 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 6 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 7 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 8 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 9 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 10 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 11 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 12 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 13 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 14 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 15 1 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 16 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 17 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 18 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 19 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 20 8 0.08 0.02 -0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 21 6 0.00 -0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 22 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 23 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.3115 278.3900 369.6464 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 5 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 6 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 7 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 8 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 10 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 11 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 12 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 13 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 14 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 15 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 16 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 17 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 18 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 19 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 20 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8309 539.4904 592.9268 Red. masses -- 4.7182 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8417 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 -0.20 0.21 -0.14 0.00 -0.04 -0.07 0.16 2 1 0.31 -0.03 -0.37 0.45 -0.05 -0.11 -0.18 0.04 0.33 3 6 -0.11 0.05 0.02 0.02 -0.03 0.14 0.10 -0.04 0.01 4 1 0.03 0.03 0.06 -0.01 -0.05 -0.10 -0.05 -0.02 -0.02 5 6 -0.14 0.04 0.20 -0.21 -0.14 0.00 0.03 -0.06 -0.16 6 1 -0.31 -0.03 0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 7 6 0.11 0.05 -0.02 -0.02 -0.03 -0.14 -0.11 -0.03 -0.01 8 1 -0.03 0.03 -0.06 0.01 -0.05 0.10 0.05 -0.02 0.02 9 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 10 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 11 6 -0.02 -0.11 -0.05 0.03 0.15 0.16 0.01 0.06 0.05 12 6 0.02 -0.11 0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.04 13 1 0.13 0.03 -0.12 -0.10 0.05 0.11 0.24 -0.04 -0.23 14 1 -0.13 0.03 0.12 0.10 0.05 -0.11 -0.23 -0.04 0.23 15 1 0.02 -0.10 -0.17 0.08 0.09 0.12 -0.05 0.08 0.25 16 1 0.10 -0.10 0.06 0.09 0.09 0.25 -0.17 0.03 -0.11 17 1 -0.02 -0.10 0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 18 1 -0.10 -0.10 -0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 19 8 -0.06 0.03 0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 20 8 0.06 0.03 -0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 21 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 595.6485 707.4182 745.6976 Red. masses -- 5.4320 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6180 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 2 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 3 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 4 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 5 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 6 1 0.03 0.21 0.07 0.31 0.03 -0.24 -0.27 -0.07 0.22 7 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 8 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 9 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 0.09 0.02 0.09 10 6 -0.05 0.02 0.08 0.01 0.02 0.03 0.09 -0.02 0.09 11 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 12 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 0.02 0.01 0.00 13 1 -0.20 0.00 0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 14 1 -0.20 0.00 0.15 -0.26 -0.06 0.19 -0.14 0.22 -0.04 15 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 16 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 17 1 -0.09 0.04 0.03 0.00 -0.02 -0.02 -0.03 -0.04 0.07 18 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 19 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 22 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 23 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 16 17 18 A A A Frequencies -- 782.9348 811.9936 834.9579 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7150 0.0035 19.2612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 0.06 -0.01 0.00 2 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 -0.14 0.04 0.18 3 6 -0.02 0.05 0.00 0.02 0.06 -0.01 0.02 0.02 -0.01 4 1 0.06 0.03 -0.08 -0.47 0.14 0.25 -0.17 0.05 0.10 5 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 -0.06 -0.01 0.00 6 1 0.22 0.09 -0.21 0.15 0.00 -0.17 0.14 0.04 -0.18 7 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 -0.02 0.02 0.01 8 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 0.17 0.05 -0.10 9 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 0.08 -0.06 0.05 10 6 -0.01 -0.02 0.00 0.08 0.07 0.02 -0.08 -0.06 -0.05 11 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.06 12 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 -0.02 -0.01 0.06 13 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 -0.36 0.21 0.42 14 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 0.36 0.21 -0.42 15 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 0.01 0.05 16 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 -0.07 0.02 -0.15 17 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 0.02 -0.05 18 1 0.15 -0.12 0.15 0.06 -0.03 0.11 0.07 0.01 0.15 19 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 0.01 -0.01 20 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 0.01 0.01 21 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 19 20 21 A A A Frequencies -- 840.1825 855.6424 875.7956 Red. masses -- 2.2424 1.4325 3.2584 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 2 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 5 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 6 1 -0.03 0.02 -0.09 -0.26 0.01 0.15 -0.13 0.01 0.10 7 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 8 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 9 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 10 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 11 6 0.11 0.14 0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 12 6 0.11 -0.14 0.10 -0.04 -0.06 0.08 0.02 0.01 0.01 13 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 14 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 15 1 -0.08 0.41 0.35 0.13 -0.17 -0.17 -0.01 0.04 -0.05 16 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 17 1 -0.08 -0.41 0.35 0.13 0.17 -0.17 0.01 0.04 0.05 18 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8136 948.4806 961.8780 Red. masses -- 2.2220 3.1703 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6380 48.5501 1.5852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.02 -0.01 -0.04 0.03 0.03 -0.04 2 1 -0.22 -0.24 -0.07 -0.22 -0.04 0.11 -0.24 0.09 0.19 3 6 0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.01 0.06 4 1 0.05 0.11 -0.25 0.05 0.02 -0.08 0.50 -0.07 -0.15 5 6 0.04 -0.04 0.04 -0.02 -0.01 0.04 0.03 -0.03 -0.04 6 1 0.22 -0.24 0.07 0.22 -0.04 -0.11 -0.25 -0.10 0.20 7 6 -0.02 0.12 0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 8 1 -0.05 0.11 0.25 -0.06 0.02 0.08 0.50 0.07 -0.15 9 6 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 10 6 -0.03 0.00 -0.01 0.04 -0.01 0.03 0.00 0.03 0.03 11 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 12 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 13 1 -0.01 0.11 0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 14 1 0.01 0.11 -0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 15 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 16 1 0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 -0.15 0.02 17 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 18 1 -0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.01 0.15 0.02 19 8 -0.01 -0.04 -0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 20 8 0.01 -0.04 0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.13 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 962.4824 1006.9281 1012.1108 Red. masses -- 1.7850 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0624 IR Inten -- 12.8714 19.5944 7.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.12 0.00 0.00 0.03 -0.08 0.06 -0.05 2 1 0.52 -0.13 -0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 3 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 1 -0.14 0.12 0.00 -0.23 0.01 0.03 -0.48 0.00 0.33 5 6 0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 0.06 0.05 6 1 -0.51 -0.13 0.32 0.09 0.01 -0.04 -0.15 -0.02 0.27 7 6 -0.01 0.10 0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 8 1 0.13 0.11 0.01 -0.23 -0.01 0.02 0.49 0.00 -0.33 9 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 10 6 0.01 -0.02 -0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 11 6 0.02 -0.04 -0.06 -0.01 0.02 0.01 0.02 0.03 0.08 12 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 13 1 -0.07 -0.04 0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 14 1 0.07 -0.04 -0.01 0.15 0.24 0.08 0.08 0.01 -0.05 15 1 -0.02 -0.06 0.09 0.02 -0.04 0.00 0.04 0.01 0.05 16 1 -0.06 -0.07 -0.12 0.04 0.12 0.00 0.01 0.05 0.06 17 1 0.02 -0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 18 1 0.06 -0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 19 8 0.00 0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 20 8 0.00 0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 -0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 23 1 0.00 -0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2488 1053.6153 1071.0835 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1596 5.9490 97.2687 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 2 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 3 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 5 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 6 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 7 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 8 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 11 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 12 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 13 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 14 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 15 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 16 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 18 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 19 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 23 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.2426 1111.4627 1158.0982 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6335 0.6261 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 2 1 0.01 0.01 -0.02 0.13 0.47 0.10 0.01 0.02 0.01 3 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 1 0.04 -0.03 -0.01 0.10 0.03 0.31 -0.02 0.00 -0.02 5 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 6 1 -0.01 0.01 0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 7 6 0.02 -0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 8 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 -0.02 0.00 -0.02 9 6 0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 10 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 11 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 12 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 13 1 0.58 -0.12 -0.04 0.03 0.03 0.00 -0.02 -0.01 -0.01 14 1 -0.59 -0.12 0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 15 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 0.01 -0.03 0.02 16 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 -0.01 0.03 -0.02 17 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 0.01 0.03 0.02 18 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 -0.01 -0.03 -0.02 19 8 -0.10 0.04 -0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 20 8 0.10 0.04 0.10 0.01 0.00 0.00 -0.02 0.01 0.05 21 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 22 1 0.00 0.16 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 23 1 0.00 0.19 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5130 1184.7512 1206.1420 Red. masses -- 1.1413 1.1724 1.8395 Frc consts -- 0.9435 0.9695 1.5767 IR Inten -- 47.0581 0.1122 208.1175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.00 2 1 -0.16 -0.36 -0.15 -0.17 -0.38 -0.15 -0.10 -0.23 -0.09 3 6 0.02 0.00 0.01 0.04 0.04 0.05 -0.01 -0.01 0.00 4 1 0.17 0.02 0.34 0.30 0.05 0.47 0.10 0.00 0.18 5 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 0.01 0.00 6 1 -0.18 0.39 -0.16 0.16 -0.34 0.14 -0.10 0.23 -0.09 7 6 0.02 0.00 0.01 -0.04 0.04 -0.05 -0.01 0.01 0.00 8 1 0.20 -0.02 0.39 -0.29 0.05 -0.44 0.10 0.00 0.18 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 11 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 12 6 -0.01 -0.02 0.00 0.01 0.01 0.01 0.02 0.00 0.01 13 1 0.00 0.03 0.05 0.00 0.01 0.01 -0.31 -0.31 -0.18 14 1 0.00 -0.03 0.05 0.00 0.00 0.00 -0.31 0.31 -0.18 15 1 -0.06 0.28 -0.19 -0.02 0.07 -0.05 0.02 -0.01 0.02 16 1 0.02 -0.03 0.05 0.00 0.10 -0.04 -0.07 0.27 -0.20 17 1 -0.06 -0.29 -0.19 0.01 0.05 0.03 0.02 0.01 0.02 18 1 0.02 0.02 0.05 0.01 0.10 0.05 -0.07 -0.27 -0.20 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 21 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.04 0.00 0.06 0.00 -0.02 0.00 -0.09 0.00 -0.09 23 1 -0.05 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1207.9845 1236.3024 1298.8935 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1269 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 -0.02 -0.02 0.00 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.02 0.00 -0.01 4 1 0.01 0.00 0.01 0.10 -0.02 0.03 0.01 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 6 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 0.02 -0.02 0.00 7 6 0.00 0.00 0.00 -0.04 0.01 0.02 -0.02 0.00 0.01 8 1 -0.01 0.00 -0.01 0.10 0.02 0.03 -0.01 0.01 -0.04 9 6 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.01 -0.01 10 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.01 -0.01 0.01 11 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 -0.02 12 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 0.02 13 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 0.03 0.05 0.02 14 1 0.02 -0.03 0.02 0.21 -0.15 0.07 -0.03 0.05 -0.02 15 1 0.00 -0.01 0.00 0.06 -0.22 0.21 -0.07 0.40 -0.14 16 1 0.00 0.01 0.00 -0.10 0.41 -0.33 0.04 -0.51 0.21 17 1 0.00 -0.01 0.00 0.06 0.22 0.21 0.07 0.40 0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 -0.04 -0.51 -0.21 19 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 20 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1307.2532 1318.6900 1371.3463 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 2 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 4 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 5 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 6 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 7 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 8 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 12 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 13 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 14 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 15 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 16 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.19 17 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 18 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 19 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 43 44 45 A A A Frequencies -- 1403.4339 1453.8153 1464.4752 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0215 4.2184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 2 1 0.20 0.39 0.16 0.05 0.07 0.00 0.00 0.01 0.01 3 6 -0.04 0.04 -0.09 0.02 0.05 0.08 0.00 0.00 0.00 4 1 0.21 0.05 0.30 -0.04 0.03 -0.27 0.01 0.00 0.00 5 6 0.01 -0.06 0.00 -0.04 0.06 -0.03 0.00 0.00 0.00 6 1 -0.20 0.39 -0.16 0.05 -0.07 0.00 0.00 0.01 -0.01 7 6 0.04 0.04 0.09 0.02 -0.05 0.08 0.00 0.00 0.00 8 1 -0.21 0.05 -0.30 -0.04 -0.03 -0.27 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.07 0.21 0.01 0.04 0.03 0.03 10 6 0.00 0.00 0.00 0.07 -0.21 0.01 -0.04 0.03 -0.03 11 6 0.03 -0.05 0.09 0.01 -0.07 0.00 0.00 -0.01 0.00 12 6 -0.03 -0.05 -0.09 0.01 0.07 0.00 0.00 -0.01 0.00 13 1 -0.01 0.00 0.01 -0.39 -0.15 -0.17 -0.10 -0.14 -0.05 14 1 0.01 0.00 -0.01 -0.39 0.15 -0.17 0.10 -0.14 0.05 15 1 -0.01 0.24 -0.16 -0.07 0.20 -0.11 -0.02 0.05 0.00 16 1 -0.07 0.16 -0.11 -0.02 0.24 -0.17 0.02 0.02 0.01 17 1 0.01 0.24 0.16 -0.07 -0.20 -0.11 0.02 0.05 0.00 18 1 0.07 0.16 0.11 -0.02 -0.24 -0.17 -0.02 0.02 -0.01 19 8 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.04 -0.02 0.03 21 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 -0.64 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 -0.70 0.00 46 47 48 A A A Frequencies -- 1482.7939 1521.1311 1540.2700 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0689 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 2 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 5 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 6 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 7 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 8 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 9 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 10 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 11 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 12 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 13 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 14 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 15 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 16 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 17 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 18 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 23 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 49 50 51 A A A Frequencies -- 1559.5602 1583.0283 1601.6591 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0916 7.1361 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 0.05 0.00 0.00 0.00 0.16 0.12 0.16 2 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 3 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 4 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 5 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.15 0.12 -0.16 6 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 7 6 -0.05 0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 0.17 8 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 9 6 0.00 0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 0.00 -0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 11 6 -0.01 0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 12 6 -0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 13 1 -0.09 -0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 14 1 -0.09 0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 15 1 -0.14 0.07 0.37 0.03 -0.04 -0.03 -0.04 0.01 0.23 16 1 0.28 0.09 0.22 -0.04 -0.03 -0.03 0.11 0.06 0.09 17 1 -0.14 -0.07 0.37 0.03 0.04 -0.03 0.04 0.01 -0.23 18 1 0.28 -0.09 0.22 -0.04 0.03 -0.03 -0.11 0.06 -0.09 19 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 -0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 -0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3652 3020.9965 3036.2982 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5679 106.8234 72.4647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 0.00 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 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 12 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 13 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 16 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 17 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 18 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 -0.12 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3061.2299 3069.1601 3087.4344 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3314 7.6702 35.9460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 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 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.00 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 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 12 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 16 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 17 1 -0.06 0.02 -0.02 -0.62 0.24 -0.18 0.60 -0.24 0.18 18 1 0.00 0.00 0.00 -0.06 -0.04 0.08 0.12 0.07 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 23 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 58 59 60 A A A Frequencies -- 3153.4977 3159.2625 3171.8907 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9099 5.8045 49.5665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 2 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 5 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 6 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 7 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 8 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 16 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 17 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8106 3290.8773 3307.6185 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7643 0.0867 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 10 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 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 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.44 0.53 14 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.17 0.43 0.52 15 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 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 -- 944.863711782.117551902.47363 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 0.00006 Z -0.01598 -0.00006 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) 121.69731 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.85 287.58 (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 4346.53 4368.55 4404.42 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 0.431412D-73 -73.365108 -168.929404 Total V=0 0.691084D+16 15.839531 36.471867 Vib (Bot) 0.913385D-87 -87.039346 -200.415500 Vib (Bot) 1 0.208395D+01 0.318887 0.734265 Vib (Bot) 2 0.165693D+01 0.219303 0.504965 Vib (Bot) 3 0.150678D+01 0.178050 0.409975 Vib (Bot) 4 0.116404D+01 0.065967 0.151894 Vib (Bot) 5 0.997632D+00 -0.001030 -0.002371 Vib (Bot) 6 0.800997D+00 -0.096369 -0.221899 Vib (Bot) 7 0.691206D+00 -0.160393 -0.369318 Vib (Bot) 8 0.492641D+00 -0.307469 -0.707974 Vib (Bot) 9 0.321381D+00 -0.492979 -1.135127 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224799 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371739 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379098 Vib (V=0) 0.146316D+03 2.165293 4.985771 Vib (V=0) 1 0.264309D+01 0.422112 0.971950 Vib (V=0) 2 0.223072D+01 0.348446 0.802326 Vib (V=0) 3 0.208757D+01 0.319641 0.736002 Vib (V=0) 4 0.176688D+01 0.247207 0.569215 Vib (V=0) 5 0.161592D+01 0.208419 0.479902 Vib (V=0) 6 0.144424D+01 0.159640 0.367586 Vib (V=0) 7 0.135309D+01 0.131327 0.302392 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 5.806658 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008640 -0.000012489 -0.000005341 2 1 -0.000000202 -0.000001113 -0.000000632 3 6 0.000020789 -0.000006879 -0.000004339 4 1 -0.000004879 0.000000762 -0.000002497 5 6 0.000005111 0.000010470 -0.000002158 6 1 0.000000385 0.000000618 -0.000001289 7 6 0.000003931 0.000011232 0.000000204 8 1 -0.000000201 0.000000050 -0.000005368 9 6 -0.000015139 0.000031337 0.000018858 10 6 0.000009532 -0.000029346 0.000010558 11 6 -0.000007036 0.000005304 0.000014644 12 6 -0.000006663 -0.000006477 0.000009288 13 1 0.000005712 0.000001932 -0.000004285 14 1 -0.000000349 -0.000002028 0.000000960 15 1 0.000007978 0.000005027 -0.000009890 16 1 0.000003588 -0.000001495 0.000000902 17 1 0.000010473 -0.000005433 -0.000008344 18 1 0.000003286 0.000001136 0.000001469 19 8 0.000016768 -0.000052172 0.000016157 20 8 0.000011655 0.000051261 0.000018055 21 6 -0.000044676 -0.000000778 -0.000039538 22 1 -0.000001130 -0.000000928 -0.000003338 23 1 -0.000010293 0.000000011 -0.000004076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052172 RMS 0.000014612 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044393 RMS 0.000006118 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 --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R10 R5 D60 D58 D67 1 -0.56552 -0.56525 0.16958 -0.16957 -0.14497 D64 D54 D56 R12 D31 1 0.14493 0.11839 -0.11837 0.11437 0.11053 Angle between quadratic step and forces= 81.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027478 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.62030 0.00001 0.00000 -0.00001 -0.00001 2.62029 R3 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R4 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R5 4.37615 -0.00001 0.00000 -0.00024 -0.00024 4.37591 R6 2.86313 0.00000 0.00000 0.00004 0.00004 2.86316 R7 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R8 2.62037 0.00000 0.00000 -0.00007 -0.00007 2.62029 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 4.37513 -0.00001 0.00000 0.00075 0.00075 4.37588 R11 2.86317 0.00000 0.00000 -0.00001 -0.00001 2.86316 R12 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R13 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R14 2.63218 -0.00001 0.00000 0.00002 0.00002 2.63220 R15 2.03576 0.00000 0.00000 -0.00002 -0.00002 2.03574 R16 2.63229 -0.00002 0.00000 -0.00008 -0.00008 2.63220 R17 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R18 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R19 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R20 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R21 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R22 4.44352 0.00000 0.00000 -0.00236 -0.00236 4.44116 R23 4.44357 -0.00001 0.00000 -0.00241 -0.00241 4.44115 R24 2.69198 -0.00004 0.00000 -0.00019 -0.00019 2.69179 R25 2.69194 -0.00004 0.00000 -0.00015 -0.00015 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 A1 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A2 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A3 2.06744 0.00000 0.00000 -0.00003 -0.00003 2.06741 A4 2.08088 0.00000 0.00000 -0.00006 -0.00006 2.08081 A5 1.72727 0.00000 0.00000 0.00007 0.00007 1.72733 A6 2.09874 0.00000 0.00000 0.00004 0.00004 2.09878 A7 1.73925 0.00000 0.00000 -0.00002 -0.00002 1.73924 A8 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A9 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A10 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A11 2.06736 0.00000 0.00000 0.00005 0.00005 2.06741 A12 2.09940 0.00000 0.00000 -0.00002 -0.00002 2.09938 A13 2.08084 0.00000 0.00000 -0.00003 -0.00003 2.08081 A14 1.72747 0.00000 0.00000 -0.00013 -0.00013 1.72734 A15 2.09863 0.00000 0.00000 0.00015 0.00015 2.09877 A16 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A17 2.01639 0.00000 0.00000 0.00005 0.00005 2.01644 A18 1.63601 0.00000 0.00000 -0.00022 -0.00022 1.63579 A19 1.86420 0.00000 0.00000 0.00009 0.00009 1.86429 A20 1.54400 0.00000 0.00000 0.00013 0.00013 1.54413 A21 1.86553 0.00001 0.00000 0.00005 0.00005 1.86557 A22 2.21854 0.00000 0.00000 0.00000 0.00000 2.21853 A23 1.90238 -0.00001 0.00000 -0.00011 -0.00011 1.90228 A24 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A25 1.86443 0.00000 0.00000 -0.00013 -0.00013 1.86430 A26 1.54434 0.00000 0.00000 -0.00020 -0.00020 1.54414 A27 1.86558 0.00001 0.00000 -0.00001 -0.00001 1.86557 A28 2.21836 0.00000 0.00000 0.00017 0.00017 2.21853 A29 1.90227 -0.00001 0.00000 0.00000 0.00000 1.90228 A30 1.99447 0.00000 0.00000 0.00005 0.00005 1.99452 A31 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A32 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A33 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A34 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A35 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A36 1.84424 0.00000 0.00000 0.00003 0.00003 1.84427 A37 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A38 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A39 1.87938 0.00000 0.00000 0.00008 0.00008 1.87947 A40 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A41 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A42 1.84426 0.00000 0.00000 0.00001 0.00001 1.84427 A43 2.15588 -0.00001 0.00000 -0.00020 -0.00020 2.15568 A44 2.15581 -0.00001 0.00000 -0.00013 -0.00013 2.15568 A45 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 A46 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A49 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A51 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91789 A52 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A53 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A54 1.82351 0.00000 0.00000 0.00048 0.00048 1.82398 A55 1.82356 0.00000 0.00000 0.00042 0.00042 1.82398 D1 0.09738 0.00000 0.00000 0.00015 0.00015 0.09753 D2 -1.76008 0.00000 0.00000 0.00015 0.00015 -1.75993 D3 2.78341 0.00000 0.00000 0.00010 0.00010 2.78350 D4 2.99623 0.00000 0.00000 0.00007 0.00007 2.99629 D5 1.13877 0.00000 0.00000 0.00006 0.00006 1.13883 D6 -0.60093 0.00000 0.00000 0.00001 0.00001 -0.60092 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89997 0.00000 0.00000 0.00005 0.00005 2.90002 D9 -2.90011 0.00000 0.00000 0.00009 0.00009 -2.90002 D10 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D11 -0.98648 0.00000 0.00000 -0.00003 -0.00003 -0.98652 D12 1.25618 0.00000 0.00000 0.00003 0.00003 1.25622 D13 -3.02082 0.00001 0.00000 0.00002 0.00002 -3.02080 D14 -3.11377 0.00000 0.00000 0.00002 0.00002 -3.11376 D15 -0.87111 0.00000 0.00000 0.00008 0.00008 -0.87102 D16 1.13508 0.00001 0.00000 0.00007 0.00007 1.13514 D17 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 D18 -2.90780 0.00000 0.00000 0.00009 0.00009 -2.90771 D19 -0.90161 0.00001 0.00000 0.00007 0.00007 -0.90154 D20 0.56914 0.00000 0.00000 0.00006 0.00006 0.56920 D21 2.75002 0.00000 0.00000 0.00001 0.00001 2.75003 D22 -1.53600 0.00000 0.00000 0.00002 0.00002 -1.53598 D23 -3.01199 0.00000 0.00000 -0.00001 -0.00001 -3.01200 D24 -0.83112 0.00000 0.00000 -0.00006 -0.00006 -0.83118 D25 1.16605 0.00000 0.00000 -0.00005 -0.00005 1.16600 D26 -1.22216 0.00000 0.00000 -0.00003 -0.00003 -1.22219 D27 0.95872 0.00000 0.00000 -0.00008 -0.00008 0.95864 D28 2.95588 0.00000 0.00000 -0.00007 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 15:37:39 2018.