Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4464. 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 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ed ver\Ex iii) Exo 631 new ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity genchk ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=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=1,25=1,30=1,71=2,74=-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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.68491 2.33551 0.66946 C -0.12217 1.37083 1.40467 C -0.12217 1.37083 -1.40467 C 0.68491 2.33551 -0.66946 H 1.09381 3.13722 1.2783 H 1.09381 3.13722 -1.2783 C -1.42517 1.03968 0.77765 H -1.91474 0.1433 1.17561 H -1.98166 1.89751 1.16671 C -1.42517 1.03968 -0.77765 H -1.91474 0.1433 -1.17561 H -1.98166 1.89751 -1.16671 H -0.0967 1.3864 -2.49698 H -0.0967 1.3864 2.49698 C 0.98836 -0.3772 -0.66228 H 1.99775 -0.36451 -1.08507 C 0.98836 -0.3772 0.66228 H 1.99775 -0.36451 1.08507 C 0.18386 -1.44809 1.15062 C 0.18386 -1.44809 -1.15062 O -0.03855 -1.88916 -2.24165 O -0.03855 -1.88916 2.24165 O -0.16221 -2.15276 0. Add virtual bond connecting atoms C15 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4569 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3389 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4835 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0927 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4569 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4835 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0927 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0962 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.094 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5553 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0962 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.094 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3246 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.1976 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.1976 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.3078 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.4731 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0788 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 114.9038 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 118.8236 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.3693 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 116.498 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 97.0875 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 109.6871 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 114.9038 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 118.8236 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 94.3693 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 116.498 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 97.0875 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.6871 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 120.3078 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0788 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 114.4731 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 114.9218 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 96.9749 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 115.0038 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.5538 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.288 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.8313 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 115.0038 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 114.9218 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 96.9749 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.288 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.8313 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.5538 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.0259 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.7216 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 101.3264 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 112.725 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 113.3803 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 110.0313 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.7216 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.0259 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 101.3264 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 112.725 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 110.0313 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 113.3803 calculate D2E/DX2 analytically ! ! A43 A(17,19,22) 133.9056 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 103.7244 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 121.3365 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 133.9056 calculate D2E/DX2 analytically ! ! A47 A(15,20,23) 103.7244 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 121.3365 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 111.3892 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.7904 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.4292 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 64.1081 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 132.4931 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -12.2874 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -127.6084 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 167.106 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -167.106 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 165.0367 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -83.0405 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.8557 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -49.3357 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 62.5872 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 179.4834 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 66.8519 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 178.7747 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -64.3291 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -55.5947 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 68.3028 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -171.8843 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 60.1953 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -175.9072 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) -56.0942 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.3381 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -54.4406 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) 65.3724 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.7904 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -132.4931 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -179.4292 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 12.2874 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -64.1081 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 127.6084 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.8557 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -165.0367 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 83.0405 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -179.4834 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 49.3357 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -62.5872 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 64.3291 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -66.8519 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -178.7747 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -68.3028 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 55.5947 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) 171.8843 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 175.9072 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -60.1953 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) 56.0942 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 54.4406 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.3381 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) -65.3724 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 132.9007 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -108.7125 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -132.9007 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.3868 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 108.7125 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.3868 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.7082 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 110.6566 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 121.7082 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -127.6352 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) -110.6566 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 127.6352 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 69.7311 calculate D2E/DX2 analytically ! ! D72 D(3,15,20,23) -122.2796 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) -46.9361 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,23) 121.0532 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) -174.2072 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,23) -6.2179 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,22) -69.7311 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) 122.2796 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,22) 174.2072 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) 6.2179 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,22) 46.9361 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) -121.0532 calculate D2E/DX2 analytically ! ! D83 D(17,19,23,20) -10.4017 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) 179.7081 calculate D2E/DX2 analytically ! ! D85 D(15,20,23,19) 10.4017 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) -179.7081 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684915 2.335508 0.669463 2 6 0 -0.122165 1.370827 1.404674 3 6 0 -0.122165 1.370827 -1.404674 4 6 0 0.684915 2.335508 -0.669463 5 1 0 1.093812 3.137223 1.278303 6 1 0 1.093812 3.137223 -1.278303 7 6 0 -1.425174 1.039681 0.777648 8 1 0 -1.914739 0.143299 1.175613 9 1 0 -1.981656 1.897514 1.166706 10 6 0 -1.425174 1.039681 -0.777648 11 1 0 -1.914739 0.143299 -1.175613 12 1 0 -1.981656 1.897514 -1.166706 13 1 0 -0.096705 1.386395 -2.496978 14 1 0 -0.096705 1.386395 2.496978 15 6 0 0.988363 -0.377196 -0.662283 16 1 0 1.997748 -0.364515 -1.085069 17 6 0 0.988363 -0.377196 0.662283 18 1 0 1.997748 -0.364515 1.085069 19 6 0 0.183861 -1.448092 1.150621 20 6 0 0.183861 -1.448092 -1.150621 21 8 0 -0.038554 -1.889155 -2.241647 22 8 0 -0.038554 -1.889155 2.241647 23 8 0 -0.162205 -2.152760 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456888 0.000000 3 C 2.425702 2.809348 0.000000 4 C 1.338926 2.425702 1.456888 0.000000 5 H 1.086568 2.148191 3.434694 2.145632 0.000000 6 H 2.145632 3.434694 2.148191 1.086568 2.556606 7 C 2.478577 1.483459 2.563204 2.868060 3.315965 8 H 3.438047 2.184631 3.373133 3.868887 4.245645 9 H 2.747670 1.947237 3.216690 3.267101 3.317806 10 C 2.868060 2.563204 1.483459 2.478577 3.869355 11 H 3.868887 3.373133 2.184631 3.438047 4.902720 12 H 3.267101 3.216690 1.947237 2.747670 4.119884 13 H 3.396777 3.901766 1.092712 2.202625 4.328450 14 H 2.202625 1.092712 3.901766 3.396777 2.442928 15 C 3.037168 2.925947 2.200000 2.729633 4.015985 16 H 3.477360 3.701927 2.758186 3.030904 4.320277 17 C 2.729633 2.200000 2.925947 3.037168 3.569558 18 H 3.030904 2.758186 3.701927 3.477360 3.621686 19 C 3.846842 2.846840 3.817000 4.228403 4.676476 20 C 4.228403 3.817000 2.846840 3.846842 5.268093 21 O 5.181288 4.891843 3.366749 4.565408 6.239935 22 O 4.565408 3.366749 4.891843 5.181288 5.241638 23 O 4.616313 3.793465 3.793465 4.616313 5.585299 6 7 8 9 10 6 H 0.000000 7 C 3.869355 0.000000 8 H 4.902720 1.096153 0.000000 9 H 4.119884 1.094036 1.755513 0.000000 10 C 3.315965 1.555296 2.204179 2.196829 0.000000 11 H 4.245645 2.204179 2.351227 2.927150 1.096153 12 H 3.317806 2.196829 2.927150 2.333411 1.094036 13 H 2.442928 3.550805 4.282343 4.151730 2.200258 14 H 4.328450 2.200258 2.568373 2.363029 3.550805 15 C 3.569558 3.147396 3.475166 4.164195 2.801073 16 H 3.621686 4.142207 4.547100 5.101266 3.712502 17 C 4.015985 2.801073 2.993730 3.774885 3.147396 18 H 4.320277 3.712502 3.946344 4.578110 4.142207 19 C 5.268093 2.986155 2.633870 3.985324 3.535001 20 C 4.676476 3.535001 3.513975 4.610049 2.986155 21 O 5.241638 4.429102 4.396431 5.452649 3.555853 22 O 6.239935 3.555853 2.964350 4.389762 4.429102 23 O 5.585299 3.520158 3.118546 4.590896 3.520158 11 12 13 14 15 11 H 0.000000 12 H 1.755513 0.000000 13 H 2.568373 2.363029 0.000000 14 H 4.282343 4.151730 4.993956 0.000000 15 C 2.993730 3.774885 2.766538 3.777375 0.000000 16 H 3.946344 4.578110 3.073419 4.503719 1.094426 17 C 3.475166 4.164195 3.777375 2.766538 1.324567 18 H 4.547100 5.101266 4.503719 3.073419 2.017984 19 C 3.513975 4.610049 4.627961 3.150510 2.254033 20 C 2.633870 3.985324 3.150510 4.627961 1.425663 21 O 2.964350 4.389762 3.286002 5.760832 2.415568 22 O 4.396431 5.452649 5.760832 3.286002 3.431238 23 O 3.118546 4.590896 4.331837 4.331837 2.216992 16 17 18 19 20 16 H 0.000000 17 C 2.017984 0.000000 18 H 2.170138 1.094426 0.000000 19 C 3.076140 1.425663 2.113912 0.000000 20 C 2.113912 2.254033 3.076140 2.301243 0.000000 21 O 2.794410 3.431238 4.187851 3.428045 1.197640 22 O 4.187851 2.415568 2.794410 1.197640 3.428045 23 O 3.006759 2.216992 3.006759 1.392928 1.392928 21 22 23 21 O 0.000000 22 O 4.483294 0.000000 23 O 2.260478 2.260478 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775556 2.306993 0.669463 2 6 0 -0.068564 1.374551 1.404674 3 6 0 -0.068564 1.374551 -1.404674 4 6 0 0.775556 2.306993 -0.669463 5 1 0 1.215435 3.092137 1.278303 6 1 0 1.215435 3.092137 -1.278303 7 6 0 -1.383505 1.094519 0.777648 8 1 0 -1.907686 0.217929 1.175613 9 1 0 -1.906079 1.973419 1.166706 10 6 0 -1.383505 1.094519 -0.777648 11 1 0 -1.907686 0.217929 -1.175613 12 1 0 -1.906079 1.973419 -1.166706 13 1 0 -0.042515 1.389114 -2.496978 14 1 0 -0.042515 1.389114 2.496978 15 6 0 0.972886 -0.415488 -0.662283 16 1 0 1.981997 -0.442216 -1.085069 17 6 0 0.972886 -0.415488 0.662283 18 1 0 1.981997 -0.442216 1.085069 19 6 0 0.127197 -1.454165 1.150621 20 6 0 0.127197 -1.454165 -1.150621 21 8 0 -0.112266 -1.886211 -2.241647 22 8 0 -0.112266 -1.886211 2.241647 23 8 0 -0.246112 -2.144788 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328477 0.8634919 0.6527581 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.2349948954 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.12D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess 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") (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') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. 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) = -612.615979286 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0082 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 36 vectors produced by pass 0 Test12= 2.02D-14 2.56D-09 XBig12= 2.38D-01 1.37D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.02D-14 2.56D-09 XBig12= 8.65D-02 8.19D-02. 36 vectors produced by pass 2 Test12= 2.02D-14 2.56D-09 XBig12= 1.37D-03 6.60D-03. 36 vectors produced by pass 3 Test12= 2.02D-14 2.56D-09 XBig12= 2.22D-05 8.93D-04. 36 vectors produced by pass 4 Test12= 2.02D-14 2.56D-09 XBig12= 1.23D-07 4.34D-05. 36 vectors produced by pass 5 Test12= 2.02D-14 2.56D-09 XBig12= 3.37D-10 2.41D-06. 29 vectors produced by pass 6 Test12= 2.02D-14 2.56D-09 XBig12= 5.34D-13 8.27D-08. 1 vectors produced by pass 7 Test12= 2.02D-14 2.56D-09 XBig12= 7.81D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 246 with 39 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") (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') (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 -- -19.19109 -19.14669 -19.14669 -10.31788 -10.31786 Alpha occ. eigenvalues -- -10.24273 -10.24271 -10.21312 -10.21294 -10.20809 Alpha occ. eigenvalues -- -10.20726 -10.20554 -10.20460 -1.12610 -1.06017 Alpha occ. eigenvalues -- -1.02094 -0.87829 -0.83335 -0.77524 -0.77237 Alpha occ. eigenvalues -- -0.69682 -0.63559 -0.62652 -0.60755 -0.58161 Alpha occ. eigenvalues -- -0.53624 -0.51576 -0.50473 -0.48826 -0.45973 Alpha occ. eigenvalues -- -0.44954 -0.44794 -0.43356 -0.43175 -0.42608 Alpha occ. eigenvalues -- -0.42407 -0.40394 -0.39243 -0.37463 -0.36787 Alpha occ. eigenvalues -- -0.35037 -0.34361 -0.31425 -0.29875 -0.27003 Alpha occ. eigenvalues -- -0.25851 -0.23771 Alpha virt. eigenvalues -- -0.06106 -0.05818 0.02411 0.02902 0.07093 Alpha virt. eigenvalues -- 0.09157 0.09685 0.10252 0.11898 0.12381 Alpha virt. eigenvalues -- 0.14531 0.15259 0.17444 0.19247 0.19680 Alpha virt. eigenvalues -- 0.20493 0.21483 0.21713 0.23564 0.23574 Alpha virt. eigenvalues -- 0.28141 0.29084 0.33069 0.33194 0.39648 Alpha virt. eigenvalues -- 0.41327 0.43536 0.43560 0.45567 0.46012 Alpha virt. eigenvalues -- 0.49192 0.52404 0.53046 0.54289 0.54636 Alpha virt. eigenvalues -- 0.57567 0.58286 0.60127 0.61429 0.62196 Alpha virt. eigenvalues -- 0.63309 0.63715 0.64536 0.68513 0.69203 Alpha virt. eigenvalues -- 0.70613 0.71737 0.72126 0.76085 0.76679 Alpha virt. eigenvalues -- 0.76905 0.79348 0.81128 0.82149 0.82599 Alpha virt. eigenvalues -- 0.83168 0.83735 0.84525 0.85541 0.86800 Alpha virt. eigenvalues -- 0.87308 0.87846 0.90772 0.90929 0.92532 Alpha virt. eigenvalues -- 0.94839 0.96553 0.97279 0.99937 1.00566 Alpha virt. eigenvalues -- 1.03475 1.03807 1.06079 1.07973 1.11079 Alpha virt. eigenvalues -- 1.11390 1.14995 1.17161 1.17276 1.20283 Alpha virt. eigenvalues -- 1.24747 1.27908 1.32009 1.34900 1.37943 Alpha virt. eigenvalues -- 1.40460 1.41969 1.44822 1.46458 1.52188 Alpha virt. eigenvalues -- 1.52402 1.57668 1.60921 1.61492 1.67120 Alpha virt. eigenvalues -- 1.72263 1.72627 1.75079 1.75404 1.76754 Alpha virt. eigenvalues -- 1.78936 1.80544 1.81224 1.83267 1.84010 Alpha virt. eigenvalues -- 1.84822 1.84826 1.89454 1.89973 1.91073 Alpha virt. eigenvalues -- 1.93491 1.96278 1.98570 2.00852 2.02209 Alpha virt. eigenvalues -- 2.03409 2.06004 2.08337 2.08655 2.12839 Alpha virt. eigenvalues -- 2.16947 2.20140 2.21684 2.24412 2.25155 Alpha virt. eigenvalues -- 2.28647 2.29442 2.31939 2.36645 2.39975 Alpha virt. eigenvalues -- 2.41631 2.42107 2.43085 2.45372 2.51961 Alpha virt. eigenvalues -- 2.53155 2.53976 2.60503 2.63813 2.63824 Alpha virt. eigenvalues -- 2.66519 2.68960 2.70011 2.70181 2.73698 Alpha virt. eigenvalues -- 2.73971 2.84674 2.88299 2.91264 2.95953 Alpha virt. eigenvalues -- 3.02791 3.04975 3.09624 3.16471 3.26953 Alpha virt. eigenvalues -- 4.06999 4.13695 4.14552 4.21847 4.26159 Alpha virt. eigenvalues -- 4.34837 4.37747 4.41725 4.49652 4.59438 Alpha virt. eigenvalues -- 4.61494 4.75143 4.98363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.887938 0.462312 -0.036114 0.602859 0.369546 -0.043738 2 C 0.462312 5.007022 -0.020972 -0.036114 -0.051905 0.005350 3 C -0.036114 -0.020972 5.007022 0.462312 0.005350 -0.051905 4 C 0.602859 -0.036114 0.462312 4.887938 -0.043738 0.369546 5 H 0.369546 -0.051905 0.005350 -0.043738 0.581919 -0.006836 6 H -0.043738 0.005350 -0.051905 0.369546 -0.006836 0.581919 7 C -0.040478 0.375868 -0.031278 -0.030719 0.005050 -0.000076 8 H 0.004995 -0.029518 0.001456 0.000539 -0.000193 0.000015 9 H -0.009573 -0.055413 0.001991 0.004263 0.000009 -0.000004 10 C -0.030719 -0.031278 0.375868 -0.040478 -0.000076 0.005050 11 H 0.000539 0.001456 -0.029518 0.004995 0.000015 -0.000193 12 H 0.004263 0.001991 -0.055413 -0.009573 -0.000004 0.000009 13 H 0.005346 0.000048 0.368254 -0.034663 -0.000113 -0.005579 14 H -0.034663 0.368254 0.000048 0.005346 -0.005579 -0.000113 15 C -0.020411 -0.015147 0.151646 -0.021668 0.000134 0.001343 16 H -0.000742 0.001192 -0.004689 -0.002828 -0.000007 0.000239 17 C -0.021668 0.151646 -0.015147 -0.020411 0.001343 0.000134 18 H -0.002828 -0.004689 0.001192 -0.000742 0.000239 -0.000007 19 C 0.000114 -0.002572 0.000108 0.000499 -0.000036 0.000006 20 C 0.000499 0.000108 -0.002572 0.000114 0.000006 -0.000036 21 O -0.000001 0.000007 -0.000353 0.000130 0.000000 -0.000001 22 O 0.000130 -0.000353 0.000007 -0.000001 -0.000001 0.000000 23 O -0.000031 -0.000248 -0.000248 -0.000031 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040478 0.004995 -0.009573 -0.030719 0.000539 0.004263 2 C 0.375868 -0.029518 -0.055413 -0.031278 0.001456 0.001991 3 C -0.031278 0.001456 0.001991 0.375868 -0.029518 -0.055413 4 C -0.030719 0.000539 0.004263 -0.040478 0.004995 -0.009573 5 H 0.005050 -0.000193 0.000009 -0.000076 0.000015 -0.000004 6 H -0.000076 0.000015 -0.000004 0.005050 -0.000193 0.000009 7 C 5.086277 0.362991 0.372489 0.334706 -0.029762 -0.029584 8 H 0.362991 0.545788 -0.034038 -0.029762 -0.007717 0.003905 9 H 0.372489 -0.034038 0.590261 -0.029584 0.003905 -0.012927 10 C 0.334706 -0.029762 -0.029584 5.086277 0.362991 0.372489 11 H -0.029762 -0.007717 0.003905 0.362991 0.545788 -0.034038 12 H -0.029584 0.003905 -0.012927 0.372489 -0.034038 0.590261 13 H 0.004684 -0.000104 -0.000120 -0.046529 -0.001180 -0.001381 14 H -0.046529 -0.001180 -0.001381 0.004684 -0.000104 -0.000120 15 C -0.014608 0.001016 0.000226 -0.013122 -0.008017 0.003445 16 H 0.000033 -0.000020 0.000008 0.000856 0.000116 -0.000038 17 C -0.013122 -0.008017 0.003445 -0.014608 0.001016 0.000226 18 H 0.000856 0.000116 -0.000038 0.000033 -0.000020 0.000008 19 C -0.007631 0.006647 0.000415 0.000992 -0.000095 -0.000054 20 C 0.000992 -0.000095 -0.000054 -0.007631 0.006647 0.000415 21 O 0.000025 -0.000015 0.000000 -0.002525 0.002909 -0.000023 22 O -0.002525 0.002909 -0.000023 0.000025 -0.000015 0.000000 23 O 0.000637 -0.000248 0.000006 0.000637 -0.000248 0.000006 13 14 15 16 17 18 1 C 0.005346 -0.034663 -0.020411 -0.000742 -0.021668 -0.002828 2 C 0.000048 0.368254 -0.015147 0.001192 0.151646 -0.004689 3 C 0.368254 0.000048 0.151646 -0.004689 -0.015147 0.001192 4 C -0.034663 0.005346 -0.021668 -0.002828 -0.020411 -0.000742 5 H -0.000113 -0.005579 0.000134 -0.000007 0.001343 0.000239 6 H -0.005579 -0.000113 0.001343 0.000239 0.000134 -0.000007 7 C 0.004684 -0.046529 -0.014608 0.000033 -0.013122 0.000856 8 H -0.000104 -0.001180 0.001016 -0.000020 -0.008017 0.000116 9 H -0.000120 -0.001381 0.000226 0.000008 0.003445 -0.000038 10 C -0.046529 0.004684 -0.013122 0.000856 -0.014608 0.000033 11 H -0.001180 -0.000104 -0.008017 0.000116 0.001016 -0.000020 12 H -0.001381 -0.000120 0.003445 -0.000038 0.000226 0.000008 13 H 0.550757 0.000001 -0.007809 -0.000336 0.001179 -0.000027 14 H 0.000001 0.550757 0.001179 -0.000027 -0.007809 -0.000336 15 C -0.007809 0.001179 5.469110 0.373524 0.312903 -0.044583 16 H -0.000336 -0.000027 0.373524 0.539953 -0.044583 -0.011080 17 C 0.001179 -0.007809 0.312903 -0.044583 5.469110 0.373524 18 H -0.000027 -0.000336 -0.044583 -0.011080 0.373524 0.539953 19 C -0.000020 -0.000178 -0.044800 0.006995 0.318306 -0.035542 20 C -0.000178 -0.000020 0.318306 -0.035542 -0.044800 0.006995 21 O 0.001184 0.000000 -0.074669 -0.001327 0.004164 -0.000052 22 O 0.000000 0.001184 0.004164 -0.000052 -0.074669 -0.001327 23 O 0.000026 0.000026 -0.126916 0.002927 -0.126916 0.002927 19 20 21 22 23 1 C 0.000114 0.000499 -0.000001 0.000130 -0.000031 2 C -0.002572 0.000108 0.000007 -0.000353 -0.000248 3 C 0.000108 -0.002572 -0.000353 0.000007 -0.000248 4 C 0.000499 0.000114 0.000130 -0.000001 -0.000031 5 H -0.000036 0.000006 0.000000 -0.000001 0.000000 6 H 0.000006 -0.000036 -0.000001 0.000000 0.000000 7 C -0.007631 0.000992 0.000025 -0.002525 0.000637 8 H 0.006647 -0.000095 -0.000015 0.002909 -0.000248 9 H 0.000415 -0.000054 0.000000 -0.000023 0.000006 10 C 0.000992 -0.007631 -0.002525 0.000025 0.000637 11 H -0.000095 0.006647 0.002909 -0.000015 -0.000248 12 H -0.000054 0.000415 -0.000023 0.000000 0.000006 13 H -0.000020 -0.000178 0.001184 0.000000 0.000026 14 H -0.000178 -0.000020 0.000000 0.001184 0.000026 15 C -0.044800 0.318306 -0.074669 0.004164 -0.126916 16 H 0.006995 -0.035542 -0.001327 -0.000052 0.002927 17 C 0.318306 -0.044800 0.004164 -0.074669 -0.126916 18 H -0.035542 0.006995 -0.000052 -0.001327 0.002927 19 C 4.313814 -0.028864 0.000352 0.608717 0.238494 20 C -0.028864 4.313814 0.608717 0.000352 0.238494 21 O 0.000352 0.608717 7.982856 -0.000030 -0.067018 22 O 0.608717 0.000352 -0.000030 7.982856 -0.067018 23 O 0.238494 0.238494 -0.067018 -0.067018 8.375503 Mulliken charges: 1 1 C -0.097576 2 C -0.127044 3 C -0.127044 4 C -0.097576 5 H 0.144876 6 H 0.144876 7 C -0.298296 8 H 0.180533 9 H 0.166140 10 C -0.298296 11 H 0.180533 12 H 0.166140 13 H 0.166560 14 H 0.166560 15 C -0.245245 16 H 0.175428 17 C -0.245245 18 H 0.175428 19 C 0.624333 20 C 0.624333 21 O -0.454329 22 O -0.454329 23 O -0.470762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047301 2 C 0.039515 3 C 0.039515 4 C 0.047301 7 C 0.048377 10 C 0.048377 15 C -0.069817 17 C -0.069817 19 C 0.624333 20 C 0.624333 21 O -0.454329 22 O -0.454329 23 O -0.470762 APT charges: 1 1 C -0.577860 2 C -0.570156 3 C -0.570156 4 C -0.577860 5 H 0.677613 6 H 0.677613 7 C -0.924531 8 H 0.376786 9 H 0.556566 10 C -0.924531 11 H 0.376786 12 H 0.556566 13 H 0.581010 14 H 0.581010 15 C -0.620607 16 H 0.540274 17 C -0.620607 18 H 0.540274 19 C -0.370504 20 C -0.370504 21 O 0.425475 22 O 0.425475 23 O -0.188133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.099753 2 C 0.010854 3 C 0.010854 4 C 0.099753 7 C 0.008821 10 C 0.008821 15 C -0.080333 17 C -0.080333 19 C -0.370504 20 C -0.370504 21 O 0.425475 22 O 0.425475 23 O -0.188133 Electronic spatial extent (au): = 1895.0922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9387 Y= 5.9516 Z= 0.0000 Tot= 6.0251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.4105 YY= -79.8602 ZZ= -81.5360 XY= -3.6754 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5251 YY= -2.9247 ZZ= -4.6004 XY= -3.6754 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6776 YYY= 15.4101 ZZZ= 0.0000 XYY= 8.9886 XXY= -8.8577 XXZ= 0.0000 XZZ= 1.4319 YZZ= 31.3816 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.5885 YYYY= -1249.8862 ZZZZ= -839.5927 XXXY= -5.5376 XXXZ= 0.0000 YYYX= 1.4656 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -260.6758 XXZZ= -189.1962 YYZZ= -365.2817 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.7747 N-N= 8.202349948954D+02 E-N=-3.068216958860D+03 KE= 6.076391364623D+02 Symmetry A' KE= 3.427007867348D+02 Symmetry A" KE= 2.649383497274D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.067 0.121 217.237 0.000 0.000 231.502 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.026521682 0.003200220 0.052379329 2 6 0.049190691 -0.014968627 -0.028512841 3 6 0.049190691 -0.014968627 0.028512841 4 6 -0.026521682 0.003200220 -0.052379329 5 1 0.014018122 -0.001888950 -0.004643837 6 1 0.014018122 -0.001888950 0.004643837 7 6 -0.016265517 0.007525953 0.000941171 8 1 0.003859483 0.000453679 0.001785797 9 1 -0.017055389 -0.001107553 -0.006001565 10 6 -0.016265517 0.007525953 -0.000941171 11 1 0.003859483 0.000453679 -0.001785797 12 1 -0.017055389 -0.001107553 0.006001565 13 1 0.003446675 -0.003976051 0.004398500 14 1 0.003446675 -0.003976051 -0.004398500 15 6 0.025493129 0.045062870 -0.108706131 16 1 -0.009449094 0.012392208 -0.014440569 17 6 0.025493129 0.045062870 0.108706131 18 1 -0.009449094 0.012392208 0.014440569 19 6 0.002346258 -0.038746783 -0.004878593 20 6 0.002346258 -0.038746783 0.004878593 21 8 -0.006920922 0.003388092 -0.008383936 22 8 -0.006920922 0.003388092 0.008383936 23 8 -0.044283509 -0.022670119 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.108706131 RMS 0.027292261 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088382055 RMS 0.012330616 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 --- -0.03845 -0.00007 0.00164 0.00364 0.00859 Eigenvalues --- 0.01366 0.01367 0.01493 0.01651 0.01881 Eigenvalues --- 0.02026 0.02345 0.02695 0.02714 0.03022 Eigenvalues --- 0.03223 0.03978 0.04026 0.04131 0.04378 Eigenvalues --- 0.04507 0.04646 0.04649 0.05178 0.06453 Eigenvalues --- 0.07622 0.07706 0.07945 0.08503 0.08920 Eigenvalues --- 0.09922 0.10848 0.11676 0.12125 0.12159 Eigenvalues --- 0.14346 0.14959 0.18170 0.19067 0.23630 Eigenvalues --- 0.27237 0.28504 0.28544 0.28715 0.29810 Eigenvalues --- 0.30379 0.32975 0.33248 0.33527 0.33908 Eigenvalues --- 0.34145 0.34146 0.34843 0.35011 0.35527 Eigenvalues --- 0.36064 0.36092 0.36222 0.44087 0.47416 Eigenvalues --- 0.61626 0.93830 0.94898 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D13 1 -0.56577 -0.56577 0.14580 -0.14580 0.14019 D35 D4 D30 D67 D69 1 -0.14019 -0.13573 0.13573 0.10871 -0.10871 RFO step: Lambda0=1.248472080D-02 Lambda=-6.86241683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.03685814 RMS(Int)= 0.00134217 Iteration 2 RMS(Cart)= 0.00133761 RMS(Int)= 0.00042208 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00042208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042208 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75312 -0.01108 0.00000 -0.06296 -0.06318 2.68994 R2 2.53020 0.03779 0.00000 0.05194 0.05152 2.58172 R3 2.05332 0.00128 0.00000 0.00103 0.00103 2.05435 R4 2.80333 0.02404 0.00000 0.02911 0.02908 2.83242 R5 2.06493 -0.00437 0.00000 -0.00553 -0.00553 2.05940 R6 4.15740 -0.02145 0.00000 0.12378 0.12394 4.28134 R7 2.75312 -0.01108 0.00000 -0.06296 -0.06318 2.68994 R8 2.80333 0.02404 0.00000 0.02911 0.02908 2.83242 R9 2.06493 -0.00437 0.00000 -0.00553 -0.00553 2.05940 R10 4.15740 -0.02145 0.00000 0.12378 0.12394 4.28134 R11 2.05332 0.00128 0.00000 0.00103 0.00103 2.05435 R12 2.07143 -0.00145 0.00000 -0.00260 -0.00260 2.06883 R13 2.06743 0.00567 0.00000 0.00618 0.00618 2.07361 R14 2.93908 -0.00398 0.00000 -0.00765 -0.00772 2.93136 R15 2.07143 -0.00145 0.00000 -0.00260 -0.00260 2.06883 R16 2.06743 0.00567 0.00000 0.00618 0.00618 2.07361 R17 2.06816 -0.00300 0.00000 -0.00964 -0.00964 2.05852 R18 2.50307 0.08838 0.00000 0.06390 0.06505 2.56812 R19 2.69411 0.04588 0.00000 0.05157 0.05179 2.74590 R20 2.06816 -0.00300 0.00000 -0.00964 -0.00964 2.05852 R21 2.69411 0.04588 0.00000 0.05157 0.05179 2.74590 R22 2.26321 0.00768 0.00000 0.00391 0.00391 2.26713 R23 2.63225 0.02446 0.00000 0.01099 0.01046 2.64271 R24 2.26321 0.00768 0.00000 0.00391 0.00391 2.26713 R25 2.63225 0.02446 0.00000 0.01099 0.01046 2.64271 A1 2.09977 -0.00265 0.00000 -0.00327 -0.00379 2.09598 A2 1.99793 0.01044 0.00000 0.03920 0.03897 2.03690 A3 2.16558 -0.00692 0.00000 -0.02620 -0.02666 2.13893 A4 2.00545 0.00156 0.00000 0.03545 0.03532 2.04077 A5 2.07386 0.00091 0.00000 0.00499 0.00424 2.07811 A6 1.64706 0.00309 0.00000 -0.00467 -0.00444 1.64261 A7 2.03327 -0.00332 0.00000 -0.00874 -0.00951 2.02377 A8 1.69450 0.00807 0.00000 -0.00687 -0.00721 1.68729 A9 1.91440 -0.00883 0.00000 -0.03555 -0.03554 1.87886 A10 2.00545 0.00156 0.00000 0.03545 0.03532 2.04077 A11 2.07386 0.00091 0.00000 0.00499 0.00424 2.07811 A12 1.64706 0.00309 0.00000 -0.00467 -0.00444 1.64261 A13 2.03327 -0.00332 0.00000 -0.00874 -0.00951 2.02377 A14 1.69450 0.00807 0.00000 -0.00687 -0.00721 1.68729 A15 1.91440 -0.00883 0.00000 -0.03555 -0.03554 1.87886 A16 2.09977 -0.00265 0.00000 -0.00327 -0.00379 2.09598 A17 2.16558 -0.00692 0.00000 -0.02620 -0.02666 2.13893 A18 1.99793 0.01044 0.00000 0.03920 0.03897 2.03690 A19 2.00576 -0.00627 0.00000 -0.01812 -0.01789 1.98788 A20 1.69253 0.01394 0.00000 0.04417 0.04440 1.73693 A21 2.00719 -0.00046 0.00000 -0.00868 -0.00908 1.99812 A22 1.85972 -0.00228 0.00000 -0.01067 -0.01053 1.84919 A23 1.94234 0.00331 0.00000 0.01586 0.01573 1.95807 A24 1.93437 -0.00784 0.00000 -0.02169 -0.02142 1.91295 A25 2.00719 -0.00046 0.00000 -0.00868 -0.00908 1.99812 A26 2.00576 -0.00627 0.00000 -0.01812 -0.01789 1.98788 A27 1.69253 0.01394 0.00000 0.04417 0.04440 1.73693 A28 1.94234 0.00331 0.00000 0.01586 0.01573 1.95807 A29 1.93437 -0.00784 0.00000 -0.02169 -0.02142 1.91295 A30 1.85972 -0.00228 0.00000 -0.01067 -0.01053 1.84919 A31 1.90286 -0.00965 0.00000 -0.05005 -0.04918 1.85368 A32 1.91500 -0.00765 0.00000 -0.02231 -0.02207 1.89294 A33 1.76848 0.01525 0.00000 -0.00853 -0.00945 1.75903 A34 1.96742 0.01380 0.00000 0.05384 0.05263 2.02005 A35 1.97886 0.00386 0.00000 0.03830 0.03736 2.01622 A36 1.92041 -0.01623 0.00000 -0.02122 -0.02134 1.89907 A37 1.91500 -0.00765 0.00000 -0.02231 -0.02207 1.89294 A38 1.90286 -0.00965 0.00000 -0.05005 -0.04918 1.85368 A39 1.76848 0.01525 0.00000 -0.00853 -0.00945 1.75903 A40 1.96742 0.01380 0.00000 0.05384 0.05263 2.02005 A41 1.92041 -0.01623 0.00000 -0.02122 -0.02134 1.89907 A42 1.97886 0.00386 0.00000 0.03830 0.03736 2.01622 A43 2.33709 -0.00998 0.00000 -0.02176 -0.02257 2.31452 A44 1.81033 0.01790 0.00000 0.03422 0.03414 1.84447 A45 2.11772 -0.00567 0.00000 -0.00176 -0.00243 2.11529 A46 2.33709 -0.00998 0.00000 -0.02176 -0.02257 2.31452 A47 1.81033 0.01790 0.00000 0.03422 0.03414 1.84447 A48 2.11772 -0.00567 0.00000 -0.00176 -0.00243 2.11529 A49 1.94411 -0.00186 0.00000 -0.01777 -0.01821 1.92590 D1 -0.62466 -0.00259 0.00000 0.03583 0.03577 -0.58889 D2 3.13163 -0.00007 0.00000 -0.01215 -0.01266 3.11897 D3 1.11890 0.00815 0.00000 0.03153 0.03104 1.14994 D4 2.31244 0.00108 0.00000 0.08214 0.08285 2.39529 D5 -0.21446 0.00360 0.00000 0.03416 0.03442 -0.18004 D6 -2.22719 0.01182 0.00000 0.07784 0.07812 -2.14907 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.91655 0.00621 0.00000 0.05926 0.05813 2.97468 D9 -2.91655 -0.00621 0.00000 -0.05926 -0.05813 -2.97468 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.88043 0.00139 0.00000 -0.03838 -0.03827 2.84217 D12 -1.44933 0.00445 0.00000 -0.03210 -0.03211 -1.48144 D13 0.59089 0.00330 0.00000 -0.03477 -0.03457 0.55632 D14 -0.86107 0.00043 0.00000 0.01297 0.01303 -0.84804 D15 1.09235 0.00348 0.00000 0.01925 0.01919 1.11154 D16 3.13258 0.00234 0.00000 0.01658 0.01672 -3.13389 D17 1.16679 -0.00630 0.00000 -0.03662 -0.03635 1.13043 D18 3.12021 -0.00325 0.00000 -0.03034 -0.03019 3.09002 D19 -1.12275 -0.00439 0.00000 -0.03302 -0.03266 -1.15541 D20 -0.97031 -0.00403 0.00000 -0.01346 -0.01340 -0.98371 D21 1.19211 0.00177 0.00000 0.00592 0.00614 1.19825 D22 -2.99995 0.00985 0.00000 0.02382 0.02345 -2.97650 D23 1.05061 -0.00073 0.00000 0.02081 0.02074 1.07134 D24 -3.07016 0.00507 0.00000 0.04019 0.04027 -3.02989 D25 -0.97903 0.01315 0.00000 0.05809 0.05758 -0.92145 D26 -3.11259 -0.00368 0.00000 -0.00538 -0.00529 -3.11788 D27 -0.95017 0.00213 0.00000 0.01400 0.01424 -0.93592 D28 1.14096 0.01021 0.00000 0.03190 0.03156 1.17252 D29 0.62466 0.00259 0.00000 -0.03583 -0.03577 0.58889 D30 -2.31244 -0.00108 0.00000 -0.08214 -0.08285 -2.39529 D31 -3.13163 0.00007 0.00000 0.01215 0.01266 -3.11897 D32 0.21446 -0.00360 0.00000 -0.03416 -0.03442 0.18004 D33 -1.11890 -0.00815 0.00000 -0.03153 -0.03104 -1.14994 D34 2.22719 -0.01182 0.00000 -0.07784 -0.07812 2.14907 D35 -0.59089 -0.00330 0.00000 0.03477 0.03457 -0.55632 D36 -2.88043 -0.00139 0.00000 0.03838 0.03827 -2.84217 D37 1.44933 -0.00445 0.00000 0.03210 0.03211 1.48144 D38 -3.13258 -0.00234 0.00000 -0.01658 -0.01672 3.13389 D39 0.86107 -0.00043 0.00000 -0.01297 -0.01303 0.84804 D40 -1.09235 -0.00348 0.00000 -0.01925 -0.01919 -1.11154 D41 1.12275 0.00439 0.00000 0.03302 0.03266 1.15541 D42 -1.16679 0.00630 0.00000 0.03662 0.03635 -1.13043 D43 -3.12021 0.00325 0.00000 0.03034 0.03019 -3.09002 D44 -1.19211 -0.00177 0.00000 -0.00592 -0.00614 -1.19825 D45 0.97031 0.00403 0.00000 0.01346 0.01340 0.98371 D46 2.99995 -0.00985 0.00000 -0.02382 -0.02345 2.97650 D47 3.07016 -0.00507 0.00000 -0.04019 -0.04027 3.02989 D48 -1.05061 0.00073 0.00000 -0.02081 -0.02074 -1.07134 D49 0.97903 -0.01315 0.00000 -0.05809 -0.05758 0.92145 D50 0.95017 -0.00213 0.00000 -0.01400 -0.01424 0.93592 D51 3.11259 0.00368 0.00000 0.00538 0.00529 3.11788 D52 -1.14096 -0.01021 0.00000 -0.03190 -0.03156 -1.17252 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.31955 -0.00632 0.00000 -0.01910 -0.01932 2.30024 D55 -1.89739 -0.01213 0.00000 -0.03631 -0.03641 -1.93380 D56 -2.31955 0.00632 0.00000 0.01910 0.01932 -2.30024 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.06624 -0.00580 0.00000 -0.01721 -0.01709 2.04915 D59 1.89739 0.01213 0.00000 0.03631 0.03641 1.93380 D60 -2.06624 0.00580 0.00000 0.01721 0.01709 -2.04915 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12421 0.00842 0.00000 0.04336 0.04408 -2.08013 D64 1.93132 0.00560 0.00000 -0.03286 -0.03260 1.89872 D65 2.12421 -0.00842 0.00000 -0.04336 -0.04408 2.08013 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.22765 -0.00282 0.00000 -0.07622 -0.07668 -2.30433 D68 -1.93132 -0.00560 0.00000 0.03286 0.03260 -1.89872 D69 2.22765 0.00282 0.00000 0.07622 0.07668 2.30433 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.21704 -0.00152 0.00000 -0.00265 -0.00290 1.21413 D72 -2.13418 0.01169 0.00000 0.06057 0.06018 -2.07400 D73 -0.81919 -0.00079 0.00000 0.04426 0.04466 -0.77453 D74 2.11278 0.01242 0.00000 0.10748 0.10774 2.22052 D75 -3.04049 -0.00905 0.00000 -0.04084 -0.04040 -3.08089 D76 -0.10852 0.00416 0.00000 0.02238 0.02268 -0.08584 D77 -1.21704 0.00152 0.00000 0.00265 0.00290 -1.21413 D78 2.13418 -0.01169 0.00000 -0.06057 -0.06018 2.07400 D79 3.04049 0.00905 0.00000 0.04084 0.04040 3.08089 D80 0.10852 -0.00416 0.00000 -0.02238 -0.02268 0.08584 D81 0.81919 0.00079 0.00000 -0.04426 -0.04466 0.77453 D82 -2.11278 -0.01242 0.00000 -0.10748 -0.10774 -2.22052 D83 -0.18154 0.00618 0.00000 0.03867 0.03895 -0.14260 D84 3.13650 -0.00380 0.00000 -0.01076 -0.01154 3.12496 D85 0.18154 -0.00618 0.00000 -0.03867 -0.03895 0.14260 D86 -3.13650 0.00380 0.00000 0.01076 0.01154 -3.12496 Item Value Threshold Converged? Maximum Force 0.088382 0.000450 NO RMS Force 0.012331 0.000300 NO Maximum Displacement 0.143482 0.001800 NO RMS Displacement 0.036496 0.001200 NO Predicted change in Energy=-2.776806D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680537 2.344029 0.683094 2 6 0 -0.126357 1.413539 1.396776 3 6 0 -0.126357 1.413539 -1.396776 4 6 0 0.680537 2.344029 -0.683094 5 1 0 1.157512 3.126439 1.268025 6 1 0 1.157512 3.126439 -1.268025 7 6 0 -1.436912 1.035198 0.775604 8 1 0 -1.876370 0.121709 1.189061 9 1 0 -2.057584 1.861820 1.143772 10 6 0 -1.436912 1.035198 -0.775604 11 1 0 -1.876370 0.121709 -1.189061 12 1 0 -2.057584 1.861820 -1.143772 13 1 0 -0.097396 1.414042 -2.486178 14 1 0 -0.097396 1.414042 2.486178 15 6 0 1.036502 -0.393709 -0.679495 16 1 0 2.015822 -0.332506 -1.152583 17 6 0 1.036502 -0.393709 0.679495 18 1 0 2.015822 -0.332506 1.152583 19 6 0 0.181145 -1.470880 1.147970 20 6 0 0.181145 -1.470880 -1.147970 21 8 0 -0.078350 -1.883796 -2.244086 22 8 0 -0.078350 -1.883796 2.244086 23 8 0 -0.219893 -2.161553 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.417178 2.793552 0.000000 4 C 1.366188 2.417178 1.423457 0.000000 5 H 1.087113 2.144510 3.418115 2.155582 0.000000 6 H 2.155582 3.418115 2.144510 1.087113 2.536049 7 C 2.491020 1.498850 2.565138 2.885208 3.368501 8 H 3.425271 2.185067 3.379042 3.870587 4.270723 9 H 2.818165 1.998650 3.222573 3.326750 3.457100 10 C 2.885208 2.565138 1.498850 2.491020 3.909059 11 H 3.870587 3.379042 2.185067 3.425271 4.926471 12 H 3.326750 3.222573 1.998650 2.818165 4.213414 13 H 3.393279 3.883062 1.089787 2.172825 4.312903 14 H 2.172825 1.089787 3.883062 3.393279 2.447651 15 C 3.078728 2.988191 2.265586 2.760784 4.024788 16 H 3.509492 3.759898 2.774389 3.027745 4.308171 17 C 2.760784 2.265586 2.988191 3.078728 3.571058 18 H 3.027745 2.774389 3.759898 3.509492 3.565715 19 C 3.875439 2.911414 3.858777 4.260952 4.701388 20 C 4.260952 3.858777 2.911414 3.875439 5.284474 21 O 5.197960 4.912290 3.404799 4.570241 6.242173 22 O 4.570241 3.404799 4.912290 5.197960 5.251905 23 O 4.645175 3.839403 3.839403 4.645175 5.609634 6 7 8 9 10 6 H 0.000000 7 C 3.909059 0.000000 8 H 4.926471 1.094775 0.000000 9 H 4.213414 1.097308 1.750108 0.000000 10 C 3.368501 1.551209 2.210768 2.180032 0.000000 11 H 4.270723 2.210768 2.378122 2.915979 1.094775 12 H 3.457100 2.180032 2.915979 2.287543 1.097308 13 H 2.447651 3.546414 4.282786 4.149624 2.205422 14 H 4.312903 2.205422 2.552917 2.417622 3.546414 15 C 3.571058 3.205755 3.498854 4.240882 2.858109 16 H 3.565715 4.184482 4.564949 5.165360 3.732840 17 C 4.024788 2.858109 3.001689 3.856984 3.205755 18 H 4.308171 3.732840 3.918775 4.626854 4.184482 19 C 5.284474 3.006192 2.602190 4.014824 3.549461 20 C 4.701388 3.549461 3.497345 4.622864 3.006192 21 O 5.251905 4.414153 4.363648 5.424443 3.538736 22 O 6.242173 3.538736 2.892750 4.376950 4.414153 23 O 5.609634 3.507409 3.061220 4.568681 3.507409 11 12 13 14 15 11 H 0.000000 12 H 1.750108 0.000000 13 H 2.552917 2.417622 0.000000 14 H 4.282786 4.149624 4.972356 0.000000 15 C 3.001689 3.856984 2.796032 3.817744 0.000000 16 H 3.918775 4.626854 3.048704 4.555952 1.089324 17 C 3.498854 4.240882 3.817744 2.796032 1.358989 18 H 4.564949 5.165360 4.555952 3.048704 2.078298 19 C 3.497345 4.622864 4.648375 3.192359 2.287261 20 C 2.602190 4.014824 3.192359 4.648375 1.453067 21 O 2.892750 4.376950 3.306766 5.766411 2.431296 22 O 4.363648 5.424443 5.766411 3.306766 3.465628 23 O 3.061220 4.568681 4.356715 4.356715 2.272776 16 17 18 19 20 16 H 0.000000 17 C 2.078298 0.000000 18 H 2.305166 1.089324 0.000000 19 C 3.155072 1.453067 2.159157 0.000000 20 C 2.159157 2.287261 3.155072 2.295940 0.000000 21 O 2.825497 3.465628 4.281287 3.426935 1.199711 22 O 4.281287 2.431296 2.825497 1.199711 3.426935 23 O 3.110029 2.272776 3.110029 1.398462 1.398462 21 22 23 21 O 0.000000 22 O 4.488172 0.000000 23 O 2.265636 2.265636 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754615 2.322521 0.683094 2 6 0 -0.078481 1.415416 1.396776 3 6 0 -0.078481 1.415416 -1.396776 4 6 0 0.754615 2.322521 -0.683094 5 1 0 1.253704 3.091014 1.268025 6 1 0 1.253704 3.091014 -1.268025 7 6 0 -1.399291 1.074596 0.775604 8 1 0 -1.864616 0.174008 1.189061 9 1 0 -1.996141 1.918578 1.143772 10 6 0 -1.399291 1.074596 -0.775604 11 1 0 -1.864616 0.174008 -1.189061 12 1 0 -1.996141 1.918578 -1.143772 13 1 0 -0.049518 1.415093 -2.486178 14 1 0 -0.049518 1.415093 2.486178 15 6 0 1.032376 -0.424253 -0.679495 16 1 0 2.013043 -0.390997 -1.152583 17 6 0 1.032376 -0.424253 0.679495 18 1 0 2.013043 -0.390997 1.152583 19 6 0 0.146654 -1.476598 1.147970 20 6 0 0.146654 -1.476598 -1.147970 21 8 0 -0.124508 -1.881947 -2.244086 22 8 0 -0.124508 -1.881947 2.244086 23 8 0 -0.273913 -2.155555 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2175274 0.8497686 0.6480029 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.7862719000 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.36D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ed ver\Ex iii) Exo 631 new ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002751 Ang= -0.32 deg. Initial guess 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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.643930784 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.019798969 0.008201670 0.027750218 2 6 0.029036064 -0.012495273 -0.018184712 3 6 0.029036064 -0.012495273 0.018184712 4 6 -0.019798969 0.008201670 -0.027750218 5 1 0.011857312 -0.004146472 -0.002978175 6 1 0.011857312 -0.004146472 0.002978175 7 6 -0.009231749 0.007300072 0.003012032 8 1 0.003140215 -0.000332069 0.000731309 9 1 -0.010242563 -0.002633541 -0.003444024 10 6 -0.009231749 0.007300072 -0.003012032 11 1 0.003140215 -0.000332069 -0.000731309 12 1 -0.010242563 -0.002633541 0.003444024 13 1 0.002799537 -0.003188347 0.002093770 14 1 0.002799537 -0.003188347 -0.002093770 15 6 0.013806135 0.020076788 -0.053213159 16 1 -0.007801143 0.010604788 -0.011042527 17 6 0.013806135 0.020076788 0.053213159 18 1 -0.007801143 0.010604788 0.011042527 19 6 0.005153566 -0.023953775 -0.004125475 20 6 0.005153566 -0.023953775 0.004125475 21 8 -0.003972788 0.003035164 -0.003860695 22 8 -0.003972788 0.003035164 0.003860695 23 8 -0.029491236 -0.004938011 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.053213159 RMS 0.015089109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044546600 RMS 0.006752219 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 --- -0.03557 -0.00007 0.00164 0.00364 0.00873 Eigenvalues --- 0.01363 0.01367 0.01493 0.01661 0.01880 Eigenvalues --- 0.02015 0.02344 0.02692 0.02712 0.03034 Eigenvalues --- 0.03222 0.03980 0.04022 0.04129 0.04375 Eigenvalues --- 0.04502 0.04644 0.04650 0.05137 0.06447 Eigenvalues --- 0.07620 0.07707 0.07938 0.08560 0.08916 Eigenvalues --- 0.09906 0.10855 0.11652 0.12121 0.12146 Eigenvalues --- 0.14322 0.14947 0.18154 0.19007 0.23619 Eigenvalues --- 0.27180 0.28514 0.28551 0.28708 0.29776 Eigenvalues --- 0.30371 0.32975 0.33251 0.33512 0.33907 Eigenvalues --- 0.34145 0.34146 0.34834 0.35011 0.35498 Eigenvalues --- 0.36057 0.36088 0.36222 0.43821 0.47408 Eigenvalues --- 0.61150 0.93830 0.94890 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D13 1 -0.57384 -0.57384 0.14844 -0.14844 0.14203 D35 D30 D4 D12 D37 1 -0.14203 0.13272 -0.13272 0.10977 -0.10977 RFO step: Lambda0=5.309471976D-03 Lambda=-3.65956166D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.04394164 RMS(Int)= 0.00229889 Iteration 2 RMS(Cart)= 0.00212051 RMS(Int)= 0.00080885 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00080885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080885 ClnCor: largest displacement from symmetrization is 9.15D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68994 -0.00470 0.00000 -0.05064 -0.05063 2.63931 R2 2.58172 0.01909 0.00000 0.04558 0.04561 2.62733 R3 2.05435 0.00062 0.00000 0.00004 0.00004 2.05439 R4 2.83242 0.01242 0.00000 0.02197 0.02195 2.85437 R5 2.05940 -0.00202 0.00000 -0.00340 -0.00340 2.05600 R6 4.28134 -0.01373 0.00000 0.10375 0.10376 4.38509 R7 2.68994 -0.00470 0.00000 -0.05064 -0.05063 2.63931 R8 2.83242 0.01242 0.00000 0.02197 0.02195 2.85437 R9 2.05940 -0.00202 0.00000 -0.00340 -0.00340 2.05600 R10 4.28134 -0.01373 0.00000 0.10375 0.10376 4.38509 R11 2.05435 0.00062 0.00000 0.00004 0.00004 2.05439 R12 2.06883 -0.00071 0.00000 -0.00179 -0.00179 2.06703 R13 2.07361 0.00265 0.00000 0.00310 0.00310 2.07671 R14 2.93136 -0.00155 0.00000 0.00106 0.00101 2.93237 R15 2.06883 -0.00071 0.00000 -0.00179 -0.00179 2.06703 R16 2.07361 0.00265 0.00000 0.00310 0.00310 2.07671 R17 2.05852 -0.00162 0.00000 -0.00900 -0.00900 2.04952 R18 2.56812 0.04455 0.00000 0.04665 0.04761 2.61572 R19 2.74590 0.02308 0.00000 0.03887 0.03916 2.78505 R20 2.05852 -0.00162 0.00000 -0.00900 -0.00900 2.04952 R21 2.74590 0.02308 0.00000 0.03887 0.03916 2.78505 R22 2.26713 0.00334 0.00000 0.00309 0.00309 2.27021 R23 2.64271 0.01095 0.00000 0.00235 0.00159 2.64430 R24 2.26713 0.00334 0.00000 0.00309 0.00309 2.27021 R25 2.64271 0.01095 0.00000 0.00235 0.00159 2.64430 A1 2.09598 -0.00207 0.00000 -0.00748 -0.00795 2.08803 A2 2.03690 0.00686 0.00000 0.04224 0.04021 2.07711 A3 2.13893 -0.00402 0.00000 -0.02019 -0.02238 2.11655 A4 2.04077 0.00175 0.00000 0.03556 0.03548 2.07624 A5 2.07811 0.00020 0.00000 0.00391 0.00267 2.08078 A6 1.64261 0.00198 0.00000 -0.00371 -0.00345 1.63916 A7 2.02377 -0.00197 0.00000 -0.00523 -0.00624 2.01753 A8 1.68729 0.00429 0.00000 -0.00219 -0.00253 1.68476 A9 1.87886 -0.00575 0.00000 -0.05163 -0.05168 1.82718 A10 2.04077 0.00175 0.00000 0.03556 0.03548 2.07624 A11 2.07811 0.00020 0.00000 0.00391 0.00267 2.08078 A12 1.64261 0.00198 0.00000 -0.00371 -0.00345 1.63916 A13 2.02377 -0.00197 0.00000 -0.00523 -0.00624 2.01753 A14 1.68729 0.00429 0.00000 -0.00219 -0.00253 1.68476 A15 1.87886 -0.00575 0.00000 -0.05163 -0.05168 1.82718 A16 2.09598 -0.00207 0.00000 -0.00748 -0.00795 2.08803 A17 2.13893 -0.00402 0.00000 -0.02019 -0.02238 2.11655 A18 2.03690 0.00686 0.00000 0.04224 0.04021 2.07711 A19 1.98788 -0.00404 0.00000 -0.02346 -0.02344 1.96444 A20 1.73693 0.00905 0.00000 0.05371 0.05390 1.79083 A21 1.99812 -0.00078 0.00000 -0.01150 -0.01166 1.98646 A22 1.84919 -0.00143 0.00000 -0.00958 -0.00930 1.83989 A23 1.95807 0.00176 0.00000 0.00868 0.00806 1.96613 A24 1.91295 -0.00404 0.00000 -0.01303 -0.01280 1.90015 A25 1.99812 -0.00078 0.00000 -0.01150 -0.01166 1.98646 A26 1.98788 -0.00404 0.00000 -0.02346 -0.02344 1.96444 A27 1.73693 0.00905 0.00000 0.05371 0.05390 1.79083 A28 1.95807 0.00176 0.00000 0.00868 0.00806 1.96613 A29 1.91295 -0.00404 0.00000 -0.01303 -0.01280 1.90015 A30 1.84919 -0.00143 0.00000 -0.00958 -0.00930 1.83989 A31 1.85368 -0.00717 0.00000 -0.08160 -0.07983 1.77385 A32 1.89294 -0.00383 0.00000 -0.01876 -0.01856 1.87438 A33 1.75903 0.00749 0.00000 -0.01486 -0.01546 1.74357 A34 2.02005 0.00875 0.00000 0.07196 0.06952 2.08957 A35 2.01622 0.00261 0.00000 0.04108 0.03800 2.05422 A36 1.89907 -0.00844 0.00000 -0.01736 -0.01779 1.88128 A37 1.89294 -0.00383 0.00000 -0.01876 -0.01856 1.87438 A38 1.85368 -0.00717 0.00000 -0.08160 -0.07983 1.77385 A39 1.75903 0.00749 0.00000 -0.01486 -0.01546 1.74357 A40 2.02005 0.00875 0.00000 0.07196 0.06952 2.08957 A41 1.89907 -0.00844 0.00000 -0.01736 -0.01779 1.88128 A42 2.01622 0.00261 0.00000 0.04108 0.03800 2.05422 A43 2.31452 -0.00591 0.00000 -0.02174 -0.02302 2.29150 A44 1.84447 0.00971 0.00000 0.03053 0.02998 1.87445 A45 2.11529 -0.00268 0.00000 0.00160 0.00042 2.11571 A46 2.31452 -0.00591 0.00000 -0.02174 -0.02302 2.29150 A47 1.84447 0.00971 0.00000 0.03053 0.02998 1.87445 A48 2.11529 -0.00268 0.00000 0.00160 0.00042 2.11571 A49 1.92590 -0.00160 0.00000 -0.01483 -0.01568 1.91022 D1 -0.58889 -0.00218 0.00000 0.02638 0.02612 -0.56276 D2 3.11897 -0.00152 0.00000 -0.03476 -0.03536 3.08361 D3 1.14994 0.00399 0.00000 0.02760 0.02707 1.17700 D4 2.39529 0.00276 0.00000 0.12465 0.12569 2.52098 D5 -0.18004 0.00343 0.00000 0.06351 0.06421 -0.11583 D6 -2.14907 0.00893 0.00000 0.12587 0.12663 -2.02244 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97468 0.00626 0.00000 0.11006 0.10772 3.08240 D9 -2.97468 -0.00626 0.00000 -0.11006 -0.10772 -3.08240 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.84217 0.00040 0.00000 -0.04679 -0.04642 2.79575 D12 -1.48144 0.00225 0.00000 -0.03693 -0.03688 -1.51832 D13 0.55632 0.00256 0.00000 -0.02512 -0.02474 0.53158 D14 -0.84804 0.00042 0.00000 0.01487 0.01516 -0.83288 D15 1.11154 0.00226 0.00000 0.02473 0.02470 1.13624 D16 -3.13389 0.00257 0.00000 0.03655 0.03684 -3.09704 D17 1.13043 -0.00445 0.00000 -0.04817 -0.04789 1.08254 D18 3.09002 -0.00261 0.00000 -0.03832 -0.03836 3.05166 D19 -1.15541 -0.00229 0.00000 -0.02650 -0.02621 -1.18163 D20 -0.98371 -0.00257 0.00000 -0.01567 -0.01565 -0.99936 D21 1.19825 0.00137 0.00000 0.01029 0.01043 1.20867 D22 -2.97650 0.00482 0.00000 0.01710 0.01690 -2.95959 D23 1.07134 0.00016 0.00000 0.01955 0.01947 1.09081 D24 -3.02989 0.00409 0.00000 0.04551 0.04555 -2.98434 D25 -0.92145 0.00755 0.00000 0.05232 0.05203 -0.86942 D26 -3.11788 -0.00197 0.00000 -0.00359 -0.00357 -3.12144 D27 -0.93592 0.00196 0.00000 0.02238 0.02251 -0.91341 D28 1.17252 0.00542 0.00000 0.02918 0.02899 1.20151 D29 0.58889 0.00218 0.00000 -0.02638 -0.02612 0.56276 D30 -2.39529 -0.00276 0.00000 -0.12465 -0.12569 -2.52098 D31 -3.11897 0.00152 0.00000 0.03476 0.03536 -3.08361 D32 0.18004 -0.00343 0.00000 -0.06351 -0.06421 0.11583 D33 -1.14994 -0.00399 0.00000 -0.02760 -0.02707 -1.17700 D34 2.14907 -0.00893 0.00000 -0.12587 -0.12663 2.02244 D35 -0.55632 -0.00256 0.00000 0.02512 0.02474 -0.53158 D36 -2.84217 -0.00040 0.00000 0.04679 0.04642 -2.79575 D37 1.48144 -0.00225 0.00000 0.03693 0.03688 1.51832 D38 3.13389 -0.00257 0.00000 -0.03655 -0.03684 3.09704 D39 0.84804 -0.00042 0.00000 -0.01487 -0.01516 0.83288 D40 -1.11154 -0.00226 0.00000 -0.02473 -0.02470 -1.13624 D41 1.15541 0.00229 0.00000 0.02650 0.02621 1.18163 D42 -1.13043 0.00445 0.00000 0.04817 0.04789 -1.08254 D43 -3.09002 0.00261 0.00000 0.03832 0.03836 -3.05166 D44 -1.19825 -0.00137 0.00000 -0.01029 -0.01043 -1.20867 D45 0.98371 0.00257 0.00000 0.01567 0.01565 0.99936 D46 2.97650 -0.00482 0.00000 -0.01710 -0.01690 2.95959 D47 3.02989 -0.00409 0.00000 -0.04551 -0.04555 2.98434 D48 -1.07134 -0.00016 0.00000 -0.01955 -0.01947 -1.09081 D49 0.92145 -0.00755 0.00000 -0.05232 -0.05203 0.86942 D50 0.93592 -0.00196 0.00000 -0.02238 -0.02251 0.91341 D51 3.11788 0.00197 0.00000 0.00359 0.00357 3.12144 D52 -1.17252 -0.00542 0.00000 -0.02918 -0.02899 -1.20151 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.30024 -0.00490 0.00000 -0.03664 -0.03692 2.26332 D55 -1.93380 -0.00820 0.00000 -0.05161 -0.05178 -1.98558 D56 -2.30024 0.00490 0.00000 0.03664 0.03692 -2.26332 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.04915 -0.00330 0.00000 -0.01497 -0.01486 2.03429 D59 1.93380 0.00820 0.00000 0.05161 0.05178 1.98558 D60 -2.04915 0.00330 0.00000 0.01497 0.01486 -2.03429 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.08013 0.00635 0.00000 0.07202 0.07346 -2.00667 D64 1.89872 0.00289 0.00000 -0.03419 -0.03399 1.86473 D65 2.08013 -0.00635 0.00000 -0.07202 -0.07346 2.00667 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.30433 -0.00346 0.00000 -0.10620 -0.10746 -2.41179 D68 -1.89872 -0.00289 0.00000 0.03419 0.03399 -1.86473 D69 2.30433 0.00346 0.00000 0.10620 0.10746 2.41179 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.21413 -0.00207 0.00000 -0.01130 -0.01140 1.20273 D72 -2.07400 0.00729 0.00000 0.07507 0.07482 -1.99918 D73 -0.77453 0.00079 0.00000 0.07716 0.07776 -0.69677 D74 2.22052 0.01014 0.00000 0.16353 0.16398 2.38450 D75 -3.08089 -0.00595 0.00000 -0.04527 -0.04470 -3.12559 D76 -0.08584 0.00341 0.00000 0.04110 0.04153 -0.04432 D77 -1.21413 0.00207 0.00000 0.01130 0.01140 -1.20273 D78 2.07400 -0.00729 0.00000 -0.07507 -0.07482 1.99918 D79 3.08089 0.00595 0.00000 0.04527 0.04470 3.12559 D80 0.08584 -0.00341 0.00000 -0.04110 -0.04153 0.04432 D81 0.77453 -0.00079 0.00000 -0.07716 -0.07776 0.69677 D82 -2.22052 -0.01014 0.00000 -0.16353 -0.16398 -2.38450 D83 -0.14260 0.00544 0.00000 0.06925 0.06949 -0.07311 D84 3.12496 -0.00211 0.00000 -0.00219 -0.00349 3.12147 D85 0.14260 -0.00544 0.00000 -0.06925 -0.06949 0.07311 D86 -3.12496 0.00211 0.00000 0.00219 0.00349 -3.12147 Item Value Threshold Converged? Maximum Force 0.044547 0.000450 NO RMS Force 0.006752 0.000300 NO Maximum Displacement 0.170837 0.001800 NO RMS Displacement 0.043557 0.001200 NO Predicted change in Energy=-1.993609D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672592 2.355073 0.695161 2 6 0 -0.134112 1.447913 1.385787 3 6 0 -0.134112 1.447913 -1.385787 4 6 0 0.672592 2.355073 -0.695161 5 1 0 1.247915 3.084759 1.259454 6 1 0 1.247915 3.084759 -1.259454 7 6 0 -1.450742 1.028400 0.775870 8 1 0 -1.828977 0.092481 1.197118 9 1 0 -2.138955 1.807964 1.131305 10 6 0 -1.450742 1.028400 -0.775870 11 1 0 -1.828977 0.092481 -1.197118 12 1 0 -2.138955 1.807964 -1.131305 13 1 0 -0.088267 1.416658 -2.472357 14 1 0 -0.088267 1.416658 2.472357 15 6 0 1.080017 -0.403939 -0.692091 16 1 0 2.012069 -0.268360 -1.229836 17 6 0 1.080017 -0.403939 0.692091 18 1 0 2.012069 -0.268360 1.229836 19 6 0 0.179693 -1.480379 1.142360 20 6 0 0.179693 -1.480379 -1.142360 21 8 0 -0.116628 -1.857181 -2.243923 22 8 0 -0.116628 -1.857181 2.243923 23 8 0 -0.292006 -2.136555 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396665 0.000000 3 C 2.409161 2.771574 0.000000 4 C 1.390323 2.409161 1.396665 0.000000 5 H 1.087135 2.145978 3.403903 2.164245 0.000000 6 H 2.164245 3.403903 2.145978 1.087135 2.518907 7 C 2.505020 1.510465 2.565593 2.903885 3.427129 8 H 3.410151 2.178385 3.373598 3.867544 4.292421 9 H 2.897300 2.052753 3.238021 3.397073 3.621811 10 C 2.903885 2.565593 1.510465 2.505020 3.956502 11 H 3.867544 3.373598 2.178385 3.410151 4.945274 12 H 3.397073 3.238021 2.052753 2.897300 4.337835 13 H 3.390089 3.858543 1.087986 2.148942 4.300506 14 H 2.148942 1.087986 3.858543 3.390089 2.457453 15 C 3.114902 3.036617 2.320491 2.788934 4.000966 16 H 3.518838 3.793833 2.752455 2.993740 4.245457 17 C 2.788934 2.320491 3.036617 3.114902 3.538517 18 H 2.993740 2.752455 3.793833 3.518838 3.439218 19 C 3.892767 2.955102 3.881352 4.281370 4.689914 20 C 4.281370 3.881352 2.955102 3.892767 5.267855 21 O 5.196554 4.909047 3.414725 4.556821 6.209540 22 O 4.556821 3.414725 4.909047 5.196554 5.220529 23 O 4.646334 3.846264 3.846264 4.646334 5.587459 6 7 8 9 10 6 H 0.000000 7 C 3.956502 0.000000 8 H 4.945274 1.093826 0.000000 9 H 4.337835 1.098949 1.744505 0.000000 10 C 3.427129 1.551741 2.216233 2.172251 0.000000 11 H 4.292421 2.216233 2.394237 2.908697 1.093826 12 H 3.621811 2.172251 2.908697 2.262609 1.098949 13 H 2.457453 3.543736 4.271834 4.164711 2.210238 14 H 4.300506 2.210238 2.531749 2.481303 3.543736 15 C 3.538517 3.257491 3.503968 4.310344 2.909185 16 H 3.439218 4.206603 4.557845 5.207409 3.725418 17 C 4.000966 2.909185 2.993949 3.930293 3.257491 18 H 4.245457 3.725418 3.858097 4.642395 4.206603 19 C 5.267855 3.014400 2.551792 4.023612 3.554139 20 C 4.689914 3.554139 3.461474 4.621567 3.014400 21 O 5.220529 4.384699 4.309766 5.377290 3.501658 22 O 6.209540 3.501658 2.798056 4.331398 4.384699 23 O 5.587459 3.458552 2.960401 4.500033 3.458552 11 12 13 14 15 11 H 0.000000 12 H 1.744505 0.000000 13 H 2.531749 2.481303 0.000000 14 H 4.271834 4.164711 4.944715 0.000000 15 C 2.993949 3.930293 2.801573 3.833170 0.000000 16 H 3.858097 4.642395 2.965562 4.577874 1.084562 17 C 3.503968 4.310344 3.833170 2.801573 1.384182 18 H 4.557845 5.207409 4.577874 2.965562 2.140305 19 C 3.461474 4.621567 4.640130 3.198988 2.309657 20 C 2.551792 4.023612 3.198988 4.640130 1.473787 21 O 2.798056 4.331398 3.281921 5.741265 2.439683 22 O 4.309766 5.377290 5.741265 3.281921 3.487699 23 O 2.960401 4.500033 4.333519 4.333519 2.315900 16 17 18 19 20 16 H 0.000000 17 C 2.140305 0.000000 18 H 2.459672 1.084562 0.000000 19 C 3.233250 1.473787 2.198692 0.000000 20 C 2.198692 2.309657 3.233250 2.284720 0.000000 21 O 2.843251 3.487699 4.372952 3.420044 1.201344 22 O 4.372952 2.439683 2.843251 1.201344 3.420044 23 O 3.211139 2.315900 3.211139 1.399305 1.399305 21 22 23 21 O 0.000000 22 O 4.487846 0.000000 23 O 2.268038 2.268038 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727207 2.335003 0.695161 2 6 0 -0.093859 1.440822 1.385787 3 6 0 -0.093859 1.440822 -1.385787 4 6 0 0.727207 2.335003 -0.695161 5 1 0 1.314092 3.055422 1.259454 6 1 0 1.314092 3.055422 -1.259454 7 6 0 -1.417012 1.042357 0.775870 8 1 0 -1.810123 0.112588 1.197118 9 1 0 -2.092706 1.832796 1.131305 10 6 0 -1.417012 1.042357 -0.775870 11 1 0 -1.810123 0.112588 -1.197118 12 1 0 -2.092706 1.832796 -1.131305 13 1 0 -0.048519 1.408840 -2.472357 14 1 0 -0.048519 1.408840 2.472357 15 6 0 1.090585 -0.430155 -0.692091 16 1 0 2.024681 -0.309456 -1.229836 17 6 0 1.090585 -0.430155 0.692091 18 1 0 2.024681 -0.309456 1.229836 19 6 0 0.173211 -1.492102 1.142360 20 6 0 0.173211 -1.492102 -1.142360 21 8 0 -0.129081 -1.864130 -2.243923 22 8 0 -0.129081 -1.864130 2.243923 23 8 0 -0.308891 -2.140673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2043055 0.8455887 0.6494683 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.9797830822 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.36D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ed ver\Ex iii) Exo 631 new ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 -0.003884 Ang= -0.45 deg. Initial guess 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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.664126623 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.011667488 0.010218433 0.009107048 2 6 0.011108602 -0.008724321 -0.006702594 3 6 0.011108602 -0.008724321 0.006702594 4 6 -0.011667488 0.010218433 -0.009107048 5 1 0.008196382 -0.005008521 -0.001334029 6 1 0.008196382 -0.005008521 0.001334029 7 6 -0.003649824 0.005417854 0.002355343 8 1 0.002008186 -0.000584905 -0.000115786 9 1 -0.004120301 -0.002212390 -0.001131036 10 6 -0.003649824 0.005417854 -0.002355343 11 1 0.002008186 -0.000584905 0.000115786 12 1 -0.004120301 -0.002212390 0.001131036 13 1 0.001886093 -0.002221612 0.000524971 14 1 0.001886093 -0.002221612 -0.000524971 15 6 0.006050104 0.001913140 -0.013957531 16 1 -0.005867065 0.007996147 -0.007342660 17 6 0.006050104 0.001913140 0.013957531 18 1 -0.005867065 0.007996147 0.007342660 19 6 0.004492785 -0.009821580 -0.000888120 20 6 0.004492785 -0.009821580 0.000888120 21 8 -0.000989826 0.001047525 -0.001081654 22 8 -0.000989826 0.001047525 0.001081654 23 8 -0.014895296 0.003960459 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014895296 RMS 0.006309215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014609532 RMS 0.002796279 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 --- -0.03277 -0.00007 0.00164 0.00364 0.00890 Eigenvalues --- 0.01363 0.01365 0.01491 0.01616 0.01877 Eigenvalues --- 0.01990 0.02337 0.02666 0.02705 0.02920 Eigenvalues --- 0.03218 0.03988 0.04007 0.04117 0.04370 Eigenvalues --- 0.04479 0.04638 0.04643 0.05057 0.06425 Eigenvalues --- 0.07610 0.07701 0.07907 0.08611 0.08900 Eigenvalues --- 0.09852 0.10838 0.11453 0.12026 0.12088 Eigenvalues --- 0.14213 0.14906 0.18108 0.18874 0.23585 Eigenvalues --- 0.26948 0.28380 0.28573 0.28686 0.29716 Eigenvalues --- 0.30344 0.32975 0.33251 0.33499 0.33907 Eigenvalues --- 0.34143 0.34147 0.34826 0.35011 0.35476 Eigenvalues --- 0.36051 0.36067 0.36220 0.43678 0.47357 Eigenvalues --- 0.60876 0.93827 0.94884 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D35 1 -0.58245 -0.58245 0.15020 -0.15020 -0.14332 D13 D30 D4 D12 D37 1 0.14332 0.12557 -0.12557 0.11052 -0.11052 RFO step: Lambda0=1.151273508D-03 Lambda=-1.73665633D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04576561 RMS(Int)= 0.00317818 Iteration 2 RMS(Cart)= 0.00267685 RMS(Int)= 0.00116400 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00116400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116400 ClnCor: largest displacement from symmetrization is 2.24D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63931 0.00070 0.00000 -0.01165 -0.01110 2.62822 R2 2.62733 0.00641 0.00000 0.02923 0.03037 2.65770 R3 2.05439 0.00028 0.00000 -0.00039 -0.00039 2.05400 R4 2.85437 0.00399 0.00000 0.00847 0.00829 2.86265 R5 2.05600 -0.00038 0.00000 -0.00078 -0.00078 2.05521 R6 4.38509 -0.00598 0.00000 0.04496 0.04477 4.42986 R7 2.63931 0.00070 0.00000 -0.01165 -0.01110 2.62822 R8 2.85437 0.00399 0.00000 0.00847 0.00829 2.86265 R9 2.05600 -0.00038 0.00000 -0.00078 -0.00078 2.05521 R10 4.38509 -0.00598 0.00000 0.04496 0.04477 4.42986 R11 2.05439 0.00028 0.00000 -0.00039 -0.00039 2.05400 R12 2.06703 -0.00023 0.00000 -0.00040 -0.00040 2.06663 R13 2.07671 0.00064 0.00000 -0.00037 -0.00037 2.07634 R14 2.93237 0.00034 0.00000 0.00848 0.00801 2.94038 R15 2.06703 -0.00023 0.00000 -0.00040 -0.00040 2.06663 R16 2.07671 0.00064 0.00000 -0.00037 -0.00037 2.07634 R17 2.04952 -0.00040 0.00000 -0.00526 -0.00526 2.04427 R18 2.61572 0.01461 0.00000 0.01767 0.01783 2.63356 R19 2.78505 0.00687 0.00000 0.01529 0.01554 2.80060 R20 2.04952 -0.00040 0.00000 -0.00526 -0.00526 2.04427 R21 2.78505 0.00687 0.00000 0.01529 0.01554 2.80060 R22 2.27021 0.00091 0.00000 0.00179 0.00179 2.27200 R23 2.64430 0.00304 0.00000 0.00085 0.00016 2.64447 R24 2.27021 0.00091 0.00000 0.00179 0.00179 2.27200 R25 2.64430 0.00304 0.00000 0.00085 0.00016 2.64447 A1 2.08803 -0.00115 0.00000 -0.00771 -0.00816 2.07987 A2 2.07711 0.00288 0.00000 0.02366 0.01884 2.09595 A3 2.11655 -0.00148 0.00000 -0.00826 -0.01288 2.10367 A4 2.07624 0.00074 0.00000 0.01500 0.01524 2.09149 A5 2.08078 -0.00003 0.00000 0.00414 0.00277 2.08355 A6 1.63916 0.00077 0.00000 -0.00769 -0.00778 1.63139 A7 2.01753 -0.00045 0.00000 0.00650 0.00597 2.02350 A8 1.68476 0.00187 0.00000 0.01576 0.01589 1.70065 A9 1.82718 -0.00306 0.00000 -0.05931 -0.05936 1.76782 A10 2.07624 0.00074 0.00000 0.01500 0.01524 2.09149 A11 2.08078 -0.00003 0.00000 0.00414 0.00277 2.08355 A12 1.63916 0.00077 0.00000 -0.00769 -0.00778 1.63139 A13 2.01753 -0.00045 0.00000 0.00650 0.00597 2.02350 A14 1.68476 0.00187 0.00000 0.01576 0.01589 1.70065 A15 1.82718 -0.00306 0.00000 -0.05931 -0.05936 1.76782 A16 2.08803 -0.00115 0.00000 -0.00771 -0.00816 2.07987 A17 2.11655 -0.00148 0.00000 -0.00826 -0.01288 2.10367 A18 2.07711 0.00288 0.00000 0.02366 0.01884 2.09595 A19 1.96444 -0.00194 0.00000 -0.02216 -0.02251 1.94192 A20 1.79083 0.00402 0.00000 0.04410 0.04403 1.83486 A21 1.98646 -0.00033 0.00000 -0.00632 -0.00623 1.98023 A22 1.83989 -0.00054 0.00000 -0.00271 -0.00236 1.83753 A23 1.96613 0.00013 0.00000 -0.00844 -0.00921 1.95692 A24 1.90015 -0.00098 0.00000 0.00204 0.00191 1.90206 A25 1.98646 -0.00033 0.00000 -0.00632 -0.00623 1.98023 A26 1.96444 -0.00194 0.00000 -0.02216 -0.02251 1.94192 A27 1.79083 0.00402 0.00000 0.04410 0.04403 1.83486 A28 1.96613 0.00013 0.00000 -0.00844 -0.00921 1.95692 A29 1.90015 -0.00098 0.00000 0.00204 0.00191 1.90206 A30 1.83989 -0.00054 0.00000 -0.00271 -0.00236 1.83753 A31 1.77385 -0.00469 0.00000 -0.11316 -0.11106 1.66279 A32 1.87438 -0.00110 0.00000 -0.00743 -0.00739 1.86699 A33 1.74357 0.00249 0.00000 -0.00212 -0.00201 1.74156 A34 2.08957 0.00457 0.00000 0.07719 0.07416 2.16374 A35 2.05422 0.00073 0.00000 0.02239 0.01786 2.07208 A36 1.88128 -0.00273 0.00000 -0.00650 -0.00720 1.87408 A37 1.87438 -0.00110 0.00000 -0.00743 -0.00739 1.86699 A38 1.77385 -0.00469 0.00000 -0.11316 -0.11106 1.66279 A39 1.74357 0.00249 0.00000 -0.00212 -0.00201 1.74156 A40 2.08957 0.00457 0.00000 0.07719 0.07416 2.16374 A41 1.88128 -0.00273 0.00000 -0.00650 -0.00720 1.87408 A42 2.05422 0.00073 0.00000 0.02239 0.01786 2.07208 A43 2.29150 -0.00210 0.00000 -0.01195 -0.01252 2.27898 A44 1.87445 0.00309 0.00000 0.01328 0.01235 1.88680 A45 2.11571 -0.00075 0.00000 0.00223 0.00165 2.11736 A46 2.29150 -0.00210 0.00000 -0.01195 -0.01252 2.27898 A47 1.87445 0.00309 0.00000 0.01328 0.01235 1.88680 A48 2.11571 -0.00075 0.00000 0.00223 0.00165 2.11736 A49 1.91022 -0.00041 0.00000 -0.00579 -0.00742 1.90280 D1 -0.56276 -0.00154 0.00000 -0.00004 -0.00028 -0.56305 D2 3.08361 -0.00196 0.00000 -0.05720 -0.05747 3.02614 D3 1.17700 0.00118 0.00000 0.01621 0.01614 1.19314 D4 2.52098 0.00319 0.00000 0.14883 0.14933 2.67031 D5 -0.11583 0.00278 0.00000 0.09166 0.09214 -0.02369 D6 -2.02244 0.00591 0.00000 0.16507 0.16575 -1.85669 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.08240 0.00499 0.00000 0.15340 0.15137 -3.04941 D9 -3.08240 -0.00499 0.00000 -0.15340 -0.15137 3.04941 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.79575 -0.00016 0.00000 -0.03711 -0.03669 2.75905 D12 -1.51832 0.00060 0.00000 -0.02548 -0.02545 -1.54377 D13 0.53158 0.00173 0.00000 0.00097 0.00137 0.53295 D14 -0.83288 0.00035 0.00000 0.01726 0.01757 -0.81531 D15 1.13624 0.00111 0.00000 0.02889 0.02882 1.16506 D16 -3.09704 0.00224 0.00000 0.05535 0.05563 -3.04141 D17 1.08254 -0.00226 0.00000 -0.04019 -0.04008 1.04246 D18 3.05166 -0.00151 0.00000 -0.02856 -0.02884 3.02282 D19 -1.18163 -0.00037 0.00000 -0.00210 -0.00202 -1.18365 D20 -0.99936 -0.00124 0.00000 -0.01368 -0.01400 -1.01336 D21 1.20867 0.00096 0.00000 0.01057 0.01099 1.21967 D22 -2.95959 0.00107 0.00000 -0.00333 -0.00302 -2.96262 D23 1.09081 -0.00009 0.00000 0.00254 0.00244 1.09326 D24 -2.98434 0.00212 0.00000 0.02679 0.02744 -2.95690 D25 -0.86942 0.00223 0.00000 0.01288 0.01342 -0.85600 D26 -3.12144 -0.00074 0.00000 -0.00105 -0.00172 -3.12317 D27 -0.91341 0.00147 0.00000 0.02320 0.02328 -0.89014 D28 1.20151 0.00158 0.00000 0.00930 0.00926 1.21076 D29 0.56276 0.00154 0.00000 0.00004 0.00028 0.56305 D30 -2.52098 -0.00319 0.00000 -0.14883 -0.14933 -2.67031 D31 -3.08361 0.00196 0.00000 0.05720 0.05747 -3.02614 D32 0.11583 -0.00278 0.00000 -0.09166 -0.09214 0.02369 D33 -1.17700 -0.00118 0.00000 -0.01621 -0.01614 -1.19314 D34 2.02244 -0.00591 0.00000 -0.16507 -0.16575 1.85669 D35 -0.53158 -0.00173 0.00000 -0.00097 -0.00137 -0.53295 D36 -2.79575 0.00016 0.00000 0.03711 0.03669 -2.75905 D37 1.51832 -0.00060 0.00000 0.02548 0.02545 1.54377 D38 3.09704 -0.00224 0.00000 -0.05535 -0.05563 3.04141 D39 0.83288 -0.00035 0.00000 -0.01726 -0.01757 0.81531 D40 -1.13624 -0.00111 0.00000 -0.02889 -0.02882 -1.16506 D41 1.18163 0.00037 0.00000 0.00210 0.00202 1.18365 D42 -1.08254 0.00226 0.00000 0.04019 0.04008 -1.04246 D43 -3.05166 0.00151 0.00000 0.02856 0.02884 -3.02282 D44 -1.20867 -0.00096 0.00000 -0.01057 -0.01099 -1.21967 D45 0.99936 0.00124 0.00000 0.01368 0.01400 1.01336 D46 2.95959 -0.00107 0.00000 0.00333 0.00302 2.96262 D47 2.98434 -0.00212 0.00000 -0.02679 -0.02744 2.95690 D48 -1.09081 0.00009 0.00000 -0.00254 -0.00244 -1.09326 D49 0.86942 -0.00223 0.00000 -0.01288 -0.01342 0.85600 D50 0.91341 -0.00147 0.00000 -0.02320 -0.02328 0.89014 D51 3.12144 0.00074 0.00000 0.00105 0.00172 3.12317 D52 -1.20151 -0.00158 0.00000 -0.00930 -0.00926 -1.21076 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.26332 -0.00293 0.00000 -0.04500 -0.04504 2.21828 D55 -1.98558 -0.00414 0.00000 -0.05203 -0.05214 -2.03772 D56 -2.26332 0.00293 0.00000 0.04500 0.04504 -2.21828 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.03429 -0.00121 0.00000 -0.00703 -0.00710 2.02719 D59 1.98558 0.00414 0.00000 0.05203 0.05214 2.03772 D60 -2.03429 0.00121 0.00000 0.00703 0.00710 -2.02719 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.00667 0.00417 0.00000 0.10611 0.10861 -1.89806 D64 1.86473 0.00119 0.00000 -0.00836 -0.00840 1.85633 D65 2.00667 -0.00417 0.00000 -0.10611 -0.10861 1.89806 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.41179 -0.00298 0.00000 -0.11447 -0.11701 -2.52880 D68 -1.86473 -0.00119 0.00000 0.00836 0.00840 -1.85633 D69 2.41179 0.00298 0.00000 0.11447 0.11701 2.52880 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.20273 -0.00158 0.00000 -0.00416 -0.00369 1.19904 D72 -1.99918 0.00324 0.00000 0.06651 0.06686 -1.93232 D73 -0.69677 0.00218 0.00000 0.12327 0.12285 -0.57393 D74 2.38450 0.00701 0.00000 0.19394 0.19340 2.57790 D75 -3.12559 -0.00261 0.00000 -0.01527 -0.01486 -3.14045 D76 -0.04432 0.00221 0.00000 0.05540 0.05569 0.01137 D77 -1.20273 0.00158 0.00000 0.00416 0.00369 -1.19904 D78 1.99918 -0.00324 0.00000 -0.06651 -0.06686 1.93232 D79 3.12559 0.00261 0.00000 0.01527 0.01486 3.14045 D80 0.04432 -0.00221 0.00000 -0.05540 -0.05569 -0.01137 D81 0.69677 -0.00218 0.00000 -0.12327 -0.12285 0.57393 D82 -2.38450 -0.00701 0.00000 -0.19394 -0.19340 -2.57790 D83 -0.07311 0.00360 0.00000 0.09165 0.09181 0.01870 D84 3.12147 -0.00056 0.00000 0.03021 0.02972 -3.13199 D85 0.07311 -0.00360 0.00000 -0.09165 -0.09181 -0.01870 D86 -3.12147 0.00056 0.00000 -0.03021 -0.02972 3.13199 Item Value Threshold Converged? Maximum Force 0.014610 0.000450 NO RMS Force 0.002796 0.000300 NO Maximum Displacement 0.195211 0.001800 NO RMS Displacement 0.045490 0.001200 NO Predicted change in Energy=-1.170621D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662493 2.363064 0.703198 2 6 0 -0.150679 1.461067 1.381032 3 6 0 -0.150679 1.461067 -1.381032 4 6 0 0.662493 2.363064 -0.703198 5 1 0 1.350730 2.997773 1.255369 6 1 0 1.350730 2.997773 -1.255369 7 6 0 -1.474908 1.039726 0.777990 8 1 0 -1.812217 0.084433 1.189848 9 1 0 -2.201903 1.782039 1.135351 10 6 0 -1.474908 1.039726 -0.777990 11 1 0 -1.812217 0.084433 -1.189848 12 1 0 -2.201903 1.782039 -1.135351 13 1 0 -0.074327 1.382714 -2.463089 14 1 0 -0.074327 1.382714 2.463089 15 6 0 1.100191 -0.399671 -0.696809 16 1 0 1.966092 -0.165059 -1.301310 17 6 0 1.100191 -0.399671 0.696809 18 1 0 1.966092 -0.165059 1.301310 19 6 0 0.196177 -1.487425 1.139425 20 6 0 0.196177 -1.487425 -1.139425 21 8 0 -0.105732 -1.852329 -2.244503 22 8 0 -0.105732 -1.852329 2.244503 23 8 0 -0.334628 -2.102446 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390794 0.000000 3 C 2.412232 2.762065 0.000000 4 C 1.406396 2.412232 1.390794 0.000000 5 H 1.086931 2.152089 3.400927 2.170832 0.000000 6 H 2.170832 3.400927 2.152089 1.086931 2.510738 7 C 2.515015 1.514849 2.567584 2.917812 3.470745 8 H 3.398997 2.166191 3.356376 3.860049 4.300707 9 H 2.954507 2.090670 3.262319 3.452914 3.756809 10 C 2.917812 2.567584 1.514849 2.515015 3.994087 11 H 3.860049 3.356376 2.166191 3.398997 4.946805 12 H 3.452914 3.262319 2.090670 2.954507 4.451376 13 H 3.395491 3.845677 1.087573 2.145042 4.297223 14 H 2.145042 1.087573 3.845677 3.395491 2.469370 15 C 3.127987 3.056869 2.344181 2.797199 3.926371 16 H 3.479774 3.784173 2.670461 2.906632 4.113245 17 C 2.797199 2.344181 3.056869 3.127987 3.452156 18 H 2.906632 2.670461 3.784173 3.479774 3.222466 19 C 3.903077 2.978639 3.894435 4.294063 4.632865 20 C 4.294063 3.894435 2.978639 3.903077 5.213927 21 O 5.200832 4.911733 3.424354 4.553606 6.155801 22 O 4.553606 3.424354 4.911733 5.200832 5.159764 23 O 4.629203 3.826188 3.826188 4.629203 5.516215 6 7 8 9 10 6 H 0.000000 7 C 3.994087 0.000000 8 H 4.946805 1.093613 0.000000 9 H 4.451376 1.098753 1.742611 0.000000 10 C 3.470745 1.555981 2.213312 2.177252 0.000000 11 H 4.300707 2.213312 2.379697 2.905215 1.093613 12 H 3.756809 2.177252 2.905215 2.270701 1.098753 13 H 2.469370 3.547374 4.248499 4.199382 2.217842 14 H 4.297223 2.217842 2.515341 2.539475 3.547374 15 C 3.452156 3.298186 3.503706 4.361249 2.951201 16 H 3.222466 4.197079 4.532520 5.205832 3.683184 17 C 3.926371 2.951201 2.993254 3.981960 3.298186 18 H 4.113245 3.683184 3.788177 4.603359 4.197079 19 C 5.213927 3.051172 2.550868 4.054652 3.585457 20 C 4.632865 3.585457 3.453969 4.649171 3.051172 21 O 5.159764 4.401601 4.296267 5.387577 3.519842 22 O 6.155801 3.519842 2.788447 4.339676 4.401601 23 O 5.516215 3.432019 2.895073 4.457013 3.432019 11 12 13 14 15 11 H 0.000000 12 H 1.742611 0.000000 13 H 2.515341 2.539475 0.000000 14 H 4.248499 4.199382 4.926177 0.000000 15 C 2.993254 3.981960 2.770583 3.813311 0.000000 16 H 3.788177 4.603359 2.812230 4.552978 1.081780 17 C 3.503706 4.361249 3.813311 2.770583 1.393617 18 H 4.532520 5.205832 4.552978 2.812230 2.190275 19 C 3.453969 4.649171 4.613998 3.172216 2.317802 20 C 2.550868 4.054652 3.172216 4.613998 1.482013 21 O 2.788447 4.339676 3.242571 5.712085 2.441276 22 O 4.296267 5.387577 5.712085 3.242571 3.495109 23 O 2.895073 4.457013 4.275618 4.275618 2.333173 16 17 18 19 20 16 H 0.000000 17 C 2.190275 0.000000 18 H 2.602621 1.081780 0.000000 19 C 3.292179 1.482013 2.215278 0.000000 20 C 2.215278 2.317802 3.292179 2.278851 0.000000 21 O 2.833540 3.495109 4.439834 3.416911 1.202290 22 O 4.439834 2.441276 2.833540 1.202290 3.416911 23 O 3.277223 2.333173 3.277223 1.399391 1.399391 21 22 23 21 O 0.000000 22 O 4.489007 0.000000 23 O 2.269966 2.269966 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724515 2.335348 0.703198 2 6 0 -0.104581 1.447965 1.381032 3 6 0 -0.104581 1.447965 -1.381032 4 6 0 0.724515 2.335348 -0.703198 5 1 0 1.423938 2.957709 1.255369 6 1 0 1.423938 2.957709 -1.255369 7 6 0 -1.436097 1.050256 0.777990 8 1 0 -1.790353 0.101117 1.189848 9 1 0 -2.149768 1.805389 1.135351 10 6 0 -1.436097 1.050256 -0.777990 11 1 0 -1.790353 0.101117 -1.189848 12 1 0 -2.149768 1.805389 -1.135351 13 1 0 -0.029634 1.368265 -2.463089 14 1 0 -0.029634 1.368265 2.463089 15 6 0 1.112979 -0.434738 -0.696809 16 1 0 1.982917 -0.215573 -1.301310 17 6 0 1.112979 -0.434738 0.696809 18 1 0 1.982917 -0.215573 1.301310 19 6 0 0.189750 -1.506233 1.139425 20 6 0 0.189750 -1.506233 -1.139425 21 8 0 -0.118605 -1.865706 -2.244503 22 8 0 -0.118605 -1.865706 2.244503 23 8 0 -0.351915 -2.111711 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1931344 0.8425687 0.6503797 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.3004641734 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.49D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ed ver\Ex iii) Exo 631 new ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000110 Ang= 0.01 deg. Initial guess 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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.675873127 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007739861 0.003897538 0.001011801 2 6 0.004397538 -0.000607199 -0.003682621 3 6 0.004397538 -0.000607199 0.003682621 4 6 -0.007739861 0.003897538 -0.001011801 5 1 0.003913824 -0.003224531 -0.000671186 6 1 0.003913824 -0.003224531 0.000671186 7 6 -0.000063349 0.001886833 0.000811671 8 1 0.000703906 -0.000360240 -0.000129392 9 1 -0.000920809 -0.000800580 -0.000178150 10 6 -0.000063349 0.001886833 -0.000811671 11 1 0.000703906 -0.000360240 0.000129392 12 1 -0.000920809 -0.000800580 0.000178150 13 1 0.000763898 -0.001184304 0.000178526 14 1 0.000763898 -0.001184304 -0.000178526 15 6 0.003088232 -0.004963177 0.000988001 16 1 -0.003433773 0.004439820 -0.002903292 17 6 0.003088232 -0.004963177 -0.000988001 18 1 -0.003433773 0.004439820 0.002903292 19 6 0.000745084 -0.000480085 0.000167584 20 6 0.000745084 -0.000480085 -0.000167584 21 8 0.000892355 -0.000444884 0.000123467 22 8 0.000892355 -0.000444884 -0.000123467 23 8 -0.004694090 0.003681620 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007739861 RMS 0.002630117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003225471 RMS 0.000972727 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03302 -0.00007 0.00163 0.00364 0.00907 Eigenvalues --- 0.01362 0.01416 0.01486 0.01649 0.01870 Eigenvalues --- 0.01997 0.02324 0.02601 0.02691 0.02825 Eigenvalues --- 0.03212 0.03971 0.03981 0.04092 0.04382 Eigenvalues --- 0.04436 0.04624 0.04629 0.05013 0.06392 Eigenvalues --- 0.07580 0.07685 0.07843 0.08557 0.08871 Eigenvalues --- 0.09742 0.10770 0.10801 0.11749 0.11997 Eigenvalues --- 0.14045 0.14849 0.18066 0.18689 0.23546 Eigenvalues --- 0.26583 0.28183 0.28534 0.28656 0.29636 Eigenvalues --- 0.30307 0.32974 0.33248 0.33501 0.33906 Eigenvalues --- 0.34141 0.34146 0.34826 0.35010 0.35475 Eigenvalues --- 0.36017 0.36050 0.36217 0.43670 0.47247 Eigenvalues --- 0.60800 0.93820 0.94883 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D13 1 0.58154 0.58154 -0.14810 0.14810 -0.14175 D35 D30 D4 D37 D12 1 0.14175 -0.12691 0.12691 0.10995 -0.10995 RFO step: Lambda0=2.473775609D-06 Lambda=-5.38796023D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03265462 RMS(Int)= 0.00133365 Iteration 2 RMS(Cart)= 0.00111811 RMS(Int)= 0.00059288 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00059287 ClnCor: largest displacement from symmetrization is 9.97D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62822 -0.00240 0.00000 -0.00654 -0.00618 2.62204 R2 2.65770 -0.00087 0.00000 0.00306 0.00382 2.66152 R3 2.05400 0.00025 0.00000 0.00072 0.00072 2.05472 R4 2.86265 -0.00032 0.00000 0.00138 0.00128 2.86393 R5 2.05521 -0.00004 0.00000 -0.00007 -0.00007 2.05514 R6 4.42986 -0.00137 0.00000 -0.05184 -0.05199 4.37787 R7 2.62822 -0.00240 0.00000 -0.00654 -0.00618 2.62204 R8 2.86265 -0.00032 0.00000 0.00138 0.00128 2.86393 R9 2.05521 -0.00004 0.00000 -0.00007 -0.00007 2.05514 R10 4.42986 -0.00137 0.00000 -0.05184 -0.05199 4.37787 R11 2.05400 0.00025 0.00000 0.00072 0.00072 2.05472 R12 2.06663 0.00005 0.00000 0.00033 0.00033 2.06696 R13 2.07634 0.00001 0.00000 -0.00149 -0.00149 2.07485 R14 2.94038 -0.00042 0.00000 0.00361 0.00334 2.94371 R15 2.06663 0.00005 0.00000 0.00033 0.00033 2.06696 R16 2.07634 0.00001 0.00000 -0.00149 -0.00149 2.07485 R17 2.04427 -0.00016 0.00000 -0.00281 -0.00281 2.04146 R18 2.63356 0.00016 0.00000 0.00168 0.00156 2.63511 R19 2.80060 -0.00026 0.00000 -0.00184 -0.00173 2.79887 R20 2.04427 -0.00016 0.00000 -0.00281 -0.00281 2.04146 R21 2.80060 -0.00026 0.00000 -0.00184 -0.00173 2.79887 R22 2.27200 -0.00020 0.00000 0.00025 0.00025 2.27225 R23 2.64447 0.00015 0.00000 -0.00021 -0.00051 2.64396 R24 2.27200 -0.00020 0.00000 0.00025 0.00025 2.27225 R25 2.64447 0.00015 0.00000 -0.00021 -0.00051 2.64396 A1 2.07987 0.00004 0.00000 -0.00572 -0.00615 2.07373 A2 2.09595 0.00049 0.00000 0.00422 0.00128 2.09723 A3 2.10367 -0.00074 0.00000 -0.00805 -0.01086 2.09281 A4 2.09149 0.00009 0.00000 -0.00376 -0.00381 2.08767 A5 2.08355 0.00017 0.00000 0.00503 0.00495 2.08850 A6 1.63139 0.00052 0.00000 0.01210 0.01221 1.64359 A7 2.02350 -0.00009 0.00000 0.00376 0.00379 2.02729 A8 1.70065 0.00039 0.00000 0.01805 0.01819 1.71884 A9 1.76782 -0.00130 0.00000 -0.04235 -0.04246 1.72536 A10 2.09149 0.00009 0.00000 -0.00376 -0.00381 2.08767 A11 2.08355 0.00017 0.00000 0.00503 0.00495 2.08850 A12 1.63139 0.00052 0.00000 0.01210 0.01221 1.64359 A13 2.02350 -0.00009 0.00000 0.00376 0.00379 2.02729 A14 1.70065 0.00039 0.00000 0.01805 0.01819 1.71884 A15 1.76782 -0.00130 0.00000 -0.04235 -0.04246 1.72536 A16 2.07987 0.00004 0.00000 -0.00572 -0.00615 2.07373 A17 2.10367 -0.00074 0.00000 -0.00805 -0.01086 2.09281 A18 2.09595 0.00049 0.00000 0.00422 0.00128 2.09723 A19 1.94192 -0.00044 0.00000 -0.01031 -0.01048 1.93144 A20 1.83486 0.00113 0.00000 0.02143 0.02143 1.85629 A21 1.98023 -0.00045 0.00000 -0.00653 -0.00660 1.97362 A22 1.83753 -0.00015 0.00000 0.00152 0.00161 1.83914 A23 1.95692 0.00001 0.00000 -0.00850 -0.00871 1.94822 A24 1.90206 0.00002 0.00000 0.00563 0.00562 1.90769 A25 1.98023 -0.00045 0.00000 -0.00653 -0.00660 1.97362 A26 1.94192 -0.00044 0.00000 -0.01031 -0.01048 1.93144 A27 1.83486 0.00113 0.00000 0.02143 0.02143 1.85629 A28 1.95692 0.00001 0.00000 -0.00850 -0.00871 1.94822 A29 1.90206 0.00002 0.00000 0.00563 0.00562 1.90769 A30 1.83753 -0.00015 0.00000 0.00152 0.00161 1.83914 A31 1.66279 -0.00187 0.00000 -0.07153 -0.07076 1.59204 A32 1.86699 -0.00028 0.00000 -0.00012 -0.00019 1.86680 A33 1.74156 0.00005 0.00000 -0.00336 -0.00323 1.73833 A34 2.16374 0.00123 0.00000 0.04127 0.04012 2.20386 A35 2.07208 0.00012 0.00000 0.00788 0.00602 2.07810 A36 1.87408 0.00000 0.00000 -0.00058 -0.00102 1.87307 A37 1.86699 -0.00028 0.00000 -0.00012 -0.00019 1.86680 A38 1.66279 -0.00187 0.00000 -0.07153 -0.07076 1.59204 A39 1.74156 0.00005 0.00000 -0.00336 -0.00323 1.73833 A40 2.16374 0.00123 0.00000 0.04127 0.04012 2.20386 A41 1.87408 0.00000 0.00000 -0.00058 -0.00102 1.87307 A42 2.07208 0.00012 0.00000 0.00788 0.00602 2.07810 A43 2.27898 -0.00023 0.00000 -0.00245 -0.00227 2.27670 A44 1.88680 0.00006 0.00000 0.00051 0.00002 1.88683 A45 2.11736 0.00015 0.00000 0.00179 0.00197 2.11933 A46 2.27898 -0.00023 0.00000 -0.00245 -0.00227 2.27670 A47 1.88680 0.00006 0.00000 0.00051 0.00002 1.88683 A48 2.11736 0.00015 0.00000 0.00179 0.00197 2.11933 A49 1.90280 -0.00015 0.00000 -0.00142 -0.00266 1.90015 D1 -0.56305 -0.00078 0.00000 -0.03337 -0.03337 -0.59641 D2 3.02614 -0.00117 0.00000 -0.04688 -0.04682 2.97932 D3 1.19314 0.00000 0.00000 -0.00578 -0.00558 1.18756 D4 2.67031 0.00197 0.00000 0.08545 0.08546 2.75577 D5 -0.02369 0.00157 0.00000 0.07194 0.07201 0.04832 D6 -1.85669 0.00274 0.00000 0.11304 0.11325 -1.74344 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.04941 0.00269 0.00000 0.11870 0.11787 -2.93155 D9 3.04941 -0.00269 0.00000 -0.11870 -0.11787 2.93155 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.75905 -0.00013 0.00000 0.00567 0.00582 2.76487 D12 -1.54377 0.00010 0.00000 0.01427 0.01434 -1.52943 D13 0.53295 0.00060 0.00000 0.03140 0.03150 0.56445 D14 -0.81531 0.00031 0.00000 0.01913 0.01919 -0.79612 D15 1.16506 0.00054 0.00000 0.02773 0.02771 1.19277 D16 -3.04141 0.00105 0.00000 0.04486 0.04487 -2.99654 D17 1.04246 -0.00099 0.00000 -0.01852 -0.01856 1.02390 D18 3.02282 -0.00076 0.00000 -0.00992 -0.01004 3.01279 D19 -1.18365 -0.00026 0.00000 0.00721 0.00712 -1.17652 D20 -1.01336 0.00017 0.00000 -0.00139 -0.00179 -1.01515 D21 1.21967 0.00057 0.00000 0.01131 0.01128 1.23095 D22 -2.96262 0.00024 0.00000 0.00061 0.00065 -2.96197 D23 1.09326 0.00042 0.00000 -0.00028 -0.00029 1.09296 D24 -2.95690 0.00082 0.00000 0.01242 0.01278 -2.94412 D25 -0.85600 0.00048 0.00000 0.00173 0.00215 -0.85385 D26 -3.12317 0.00010 0.00000 -0.00181 -0.00210 -3.12527 D27 -0.89014 0.00050 0.00000 0.01089 0.01097 -0.87916 D28 1.21076 0.00017 0.00000 0.00019 0.00034 1.21111 D29 0.56305 0.00078 0.00000 0.03337 0.03337 0.59641 D30 -2.67031 -0.00197 0.00000 -0.08545 -0.08546 -2.75577 D31 -3.02614 0.00117 0.00000 0.04688 0.04682 -2.97932 D32 0.02369 -0.00157 0.00000 -0.07194 -0.07201 -0.04832 D33 -1.19314 0.00000 0.00000 0.00578 0.00558 -1.18756 D34 1.85669 -0.00274 0.00000 -0.11304 -0.11325 1.74344 D35 -0.53295 -0.00060 0.00000 -0.03140 -0.03150 -0.56445 D36 -2.75905 0.00013 0.00000 -0.00567 -0.00582 -2.76487 D37 1.54377 -0.00010 0.00000 -0.01427 -0.01434 1.52943 D38 3.04141 -0.00105 0.00000 -0.04486 -0.04487 2.99654 D39 0.81531 -0.00031 0.00000 -0.01913 -0.01919 0.79612 D40 -1.16506 -0.00054 0.00000 -0.02773 -0.02771 -1.19277 D41 1.18365 0.00026 0.00000 -0.00721 -0.00712 1.17652 D42 -1.04246 0.00099 0.00000 0.01852 0.01856 -1.02390 D43 -3.02282 0.00076 0.00000 0.00992 0.01004 -3.01279 D44 -1.21967 -0.00057 0.00000 -0.01131 -0.01128 -1.23095 D45 1.01336 -0.00017 0.00000 0.00139 0.00179 1.01515 D46 2.96262 -0.00024 0.00000 -0.00061 -0.00065 2.96197 D47 2.95690 -0.00082 0.00000 -0.01242 -0.01278 2.94412 D48 -1.09326 -0.00042 0.00000 0.00028 0.00029 -1.09296 D49 0.85600 -0.00048 0.00000 -0.00173 -0.00215 0.85385 D50 0.89014 -0.00050 0.00000 -0.01089 -0.01097 0.87916 D51 3.12317 -0.00010 0.00000 0.00181 0.00210 3.12527 D52 -1.21076 -0.00017 0.00000 -0.00019 -0.00034 -1.21111 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.21828 -0.00098 0.00000 -0.02689 -0.02684 2.19144 D55 -2.03772 -0.00115 0.00000 -0.02648 -0.02647 -2.06419 D56 -2.21828 0.00098 0.00000 0.02689 0.02684 -2.19144 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02719 -0.00017 0.00000 0.00041 0.00037 2.02756 D59 2.03772 0.00115 0.00000 0.02648 0.02647 2.06419 D60 -2.02719 0.00017 0.00000 -0.00041 -0.00037 -2.02756 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -1.89806 0.00203 0.00000 0.07218 0.07321 -1.82485 D64 1.85633 -0.00006 0.00000 -0.00407 -0.00413 1.85220 D65 1.89806 -0.00203 0.00000 -0.07218 -0.07321 1.82485 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.52880 -0.00209 0.00000 -0.07625 -0.07734 -2.60614 D68 -1.85633 0.00006 0.00000 0.00407 0.00413 -1.85220 D69 2.52880 0.00209 0.00000 0.07625 0.07734 2.60614 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.19904 -0.00012 0.00000 0.02850 0.02875 1.22778 D72 -1.93232 0.00109 0.00000 0.04591 0.04612 -1.88621 D73 -0.57393 0.00201 0.00000 0.11235 0.11199 -0.46194 D74 2.57790 0.00323 0.00000 0.12976 0.12936 2.70726 D75 -3.14045 -0.00041 0.00000 0.02684 0.02693 -3.11352 D76 0.01137 0.00081 0.00000 0.04424 0.04430 0.05567 D77 -1.19904 0.00012 0.00000 -0.02850 -0.02875 -1.22778 D78 1.93232 -0.00109 0.00000 -0.04591 -0.04612 1.88621 D79 3.14045 0.00041 0.00000 -0.02684 -0.02693 3.11352 D80 -0.01137 -0.00081 0.00000 -0.04424 -0.04430 -0.05567 D81 0.57393 -0.00201 0.00000 -0.11235 -0.11199 0.46194 D82 -2.57790 -0.00323 0.00000 -0.12976 -0.12936 -2.70726 D83 0.01870 0.00132 0.00000 0.07273 0.07276 0.09146 D84 -3.13199 0.00024 0.00000 0.05722 0.05724 -3.07475 D85 -0.01870 -0.00132 0.00000 -0.07273 -0.07276 -0.09146 D86 3.13199 -0.00024 0.00000 -0.05722 -0.05724 3.07475 Item Value Threshold Converged? Maximum Force 0.003225 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.146011 0.001800 NO RMS Displacement 0.032633 0.001200 NO Predicted change in Energy=-3.327741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647745 2.366900 0.704209 2 6 0 -0.149220 1.448857 1.372992 3 6 0 -0.149220 1.448857 -1.372992 4 6 0 0.647745 2.366900 -0.704209 5 1 0 1.400422 2.934155 1.246373 6 1 0 1.400422 2.934155 -1.246373 7 6 0 -1.482662 1.041708 0.778873 8 1 0 -1.806656 0.077902 1.181961 9 1 0 -2.218574 1.771251 1.141807 10 6 0 -1.482662 1.041708 -0.778873 11 1 0 -1.806656 0.077902 -1.181961 12 1 0 -2.218574 1.771251 -1.141807 13 1 0 -0.048377 1.332119 -2.449529 14 1 0 -0.048377 1.332119 2.449529 15 6 0 1.099237 -0.381894 -0.697221 16 1 0 1.919032 -0.087793 -1.336342 17 6 0 1.099237 -0.381894 0.697221 18 1 0 1.919032 -0.087793 1.336342 19 6 0 0.198234 -1.471593 1.138128 20 6 0 0.198234 -1.471593 -1.138128 21 8 0 -0.082981 -1.852009 -2.243580 22 8 0 -0.082981 -1.852009 2.243580 23 8 0 -0.375198 -2.048990 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387525 0.000000 3 C 2.406807 2.745984 0.000000 4 C 1.408418 2.406807 1.387525 0.000000 5 H 1.087310 2.150240 3.386528 2.166350 0.000000 6 H 2.166350 3.386528 2.150240 1.087310 2.492746 7 C 2.510049 1.515525 2.564052 2.914499 3.480243 8 H 3.389962 2.159422 3.339819 3.849835 4.295076 9 H 2.960080 2.107038 3.272671 3.460977 3.802685 10 C 2.914499 2.564052 1.515525 2.510049 3.999394 11 H 3.849835 3.339819 2.159422 3.389962 4.933593 12 H 3.460977 3.272671 2.107038 2.960080 4.489196 13 H 3.391375 3.825632 1.087534 2.145111 4.280798 14 H 2.145111 1.087534 3.825632 3.391375 2.472473 15 C 3.118288 3.032503 2.316671 2.785635 3.855444 16 H 3.435919 3.738911 2.576879 2.835715 4.008933 17 C 2.785635 2.316671 3.032503 3.118288 3.374679 18 H 2.835715 2.576879 3.738911 3.435919 3.067445 19 C 3.889007 2.950409 3.867231 4.281390 4.568106 20 C 4.281390 3.867231 2.950409 3.889007 5.151866 21 O 5.198328 4.896906 3.414385 4.550034 6.106359 22 O 4.550034 3.414385 4.896906 5.198328 5.109038 23 O 4.587201 3.764453 3.764453 4.587201 5.434888 6 7 8 9 10 6 H 0.000000 7 C 3.999394 0.000000 8 H 4.933593 1.093788 0.000000 9 H 4.489196 1.097963 1.743192 0.000000 10 C 3.480243 1.557746 2.208792 2.182387 0.000000 11 H 4.295076 2.208792 2.363922 2.904653 1.093788 12 H 3.802685 2.182387 2.904653 2.283615 1.097963 13 H 2.472473 3.544587 4.225201 4.219039 2.220947 14 H 4.280798 2.220947 2.504263 2.571523 3.544587 15 C 3.374679 3.297226 3.490982 4.361873 2.949494 16 H 3.067445 4.161903 4.500007 5.168855 3.627405 17 C 3.855444 2.949494 2.981711 3.980146 3.297226 18 H 4.008933 3.627405 3.732565 4.540229 4.161903 19 C 5.151866 3.044858 2.534254 4.044381 3.580082 20 C 4.568106 3.580082 3.435598 4.642748 3.044858 21 O 5.109038 4.412247 4.293011 5.399038 3.532431 22 O 6.106359 3.532431 2.796899 4.347721 4.412247 23 O 5.434888 3.374246 2.823079 4.392722 3.374246 11 12 13 14 15 11 H 0.000000 12 H 1.743192 0.000000 13 H 2.504263 2.571523 0.000000 14 H 4.225201 4.219039 4.899058 0.000000 15 C 2.981711 3.980146 2.706555 3.762565 0.000000 16 H 3.732565 4.540229 2.669463 4.496629 1.080294 17 C 3.490982 4.361873 3.762565 2.706555 1.394442 18 H 4.500007 5.168855 4.496629 2.669463 2.212225 19 C 3.435598 4.642748 4.559923 3.105059 2.316842 20 C 2.534254 4.044381 3.105059 4.559923 1.481098 21 O 2.796899 4.347721 3.190969 5.671431 2.439283 22 O 4.293011 5.399038 5.671431 3.190969 3.493878 23 O 2.823079 4.392722 4.187947 4.187947 2.332228 16 17 18 19 20 16 H 0.000000 17 C 2.212225 0.000000 18 H 2.672685 1.080294 0.000000 19 C 3.316482 1.481098 2.217056 0.000000 20 C 2.217056 2.316842 3.316482 2.276256 0.000000 21 O 2.818438 3.493878 4.465015 3.414637 1.202423 22 O 4.465015 2.439283 2.818438 1.202423 3.414637 23 O 3.300848 2.332228 3.300848 1.399124 1.399124 21 22 23 21 O 0.000000 22 O 4.487159 0.000000 23 O 2.271088 2.271088 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710382 2.332823 0.704209 2 6 0 -0.102374 1.428730 1.372992 3 6 0 -0.102374 1.428730 -1.372992 4 6 0 0.710382 2.332823 -0.704209 5 1 0 1.472777 2.886949 1.246373 6 1 0 1.472777 2.886949 -1.246373 7 6 0 -1.442671 1.044750 0.778873 8 1 0 -1.783319 0.086704 1.181961 9 1 0 -2.165829 1.786938 1.141807 10 6 0 -1.442671 1.044750 -0.778873 11 1 0 -1.783319 0.086704 -1.181961 12 1 0 -2.165829 1.786938 -1.141807 13 1 0 -0.003568 1.310261 -2.449529 14 1 0 -0.003568 1.310261 2.449529 15 6 0 1.114169 -0.423383 -0.697221 16 1 0 1.938938 -0.143533 -1.336342 17 6 0 1.114169 -0.423383 0.697221 18 1 0 1.938938 -0.143533 1.336342 19 6 0 0.194416 -1.497304 1.138128 20 6 0 0.194416 -1.497304 -1.138128 21 8 0 -0.093349 -1.872789 -2.243580 22 8 0 -0.093349 -1.872789 2.243580 23 8 0 -0.388936 -2.064676 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1939752 0.8511091 0.6563187 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.5409157006 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.49D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ed ver\Ex iii) Exo 631 new ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001082 Ang= -0.12 deg. Initial guess 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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.679148892 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001599352 0.001734575 -0.001387975 2 6 -0.000701959 0.000407737 -0.000647446 3 6 -0.000701959 0.000407737 0.000647446 4 6 -0.001599352 0.001734575 0.001387975 5 1 0.001189503 -0.000852924 -0.000376424 6 1 0.001189503 -0.000852924 0.000376424 7 6 0.000699056 -0.000502755 0.000393062 8 1 -0.000142992 0.000135258 0.000004299 9 1 -0.000016285 0.000070453 -0.000047700 10 6 0.000699056 -0.000502755 -0.000393062 11 1 -0.000142992 0.000135258 -0.000004299 12 1 -0.000016285 0.000070453 0.000047700 13 1 0.000045449 -0.000222353 0.000076158 14 1 0.000045449 -0.000222353 -0.000076158 15 6 0.001547682 -0.003044238 0.000606231 16 1 -0.000747080 0.001171209 -0.000332985 17 6 0.001547682 -0.003044238 -0.000606231 18 1 -0.000747080 0.001171209 0.000332985 19 6 -0.000557616 0.001046263 0.000406478 20 6 -0.000557616 0.001046263 -0.000406478 21 8 0.000768451 -0.000286091 0.000278358 22 8 0.000768451 -0.000286091 -0.000278358 23 8 -0.000969716 0.000685731 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003044238 RMS 0.000916070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001812833 RMS 0.000322396 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03296 -0.00007 0.00163 0.00364 0.00919 Eigenvalues --- 0.01361 0.01428 0.01482 0.01584 0.01864 Eigenvalues --- 0.02025 0.02315 0.02567 0.02679 0.02874 Eigenvalues --- 0.03207 0.03957 0.03958 0.04072 0.04384 Eigenvalues --- 0.04404 0.04615 0.04622 0.05011 0.06367 Eigenvalues --- 0.07545 0.07673 0.07794 0.08517 0.08846 Eigenvalues --- 0.09600 0.09956 0.10774 0.11466 0.11945 Eigenvalues --- 0.13957 0.14809 0.18054 0.18608 0.23528 Eigenvalues --- 0.26344 0.28097 0.28520 0.28633 0.29554 Eigenvalues --- 0.30292 0.32974 0.33244 0.33499 0.33906 Eigenvalues --- 0.34139 0.34145 0.34824 0.35010 0.35470 Eigenvalues --- 0.35954 0.36049 0.36215 0.43658 0.47167 Eigenvalues --- 0.60724 0.93810 0.94884 Eigenvectors required to have negative eigenvalues: R10 R6 D29 D1 D30 1 0.57492 0.57492 -0.14308 0.14308 -0.13786 D4 D13 D35 D67 D69 1 0.13786 -0.13700 0.13700 -0.11554 0.11554 RFO step: Lambda0=8.366044181D-05 Lambda=-4.11516248D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01146177 RMS(Int)= 0.00011992 Iteration 2 RMS(Cart)= 0.00013150 RMS(Int)= 0.00005890 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005890 ClnCor: largest displacement from symmetrization is 2.73D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62204 0.00032 0.00000 0.00859 0.00863 2.63068 R2 2.66152 -0.00181 0.00000 -0.00704 -0.00694 2.65458 R3 2.05472 0.00019 0.00000 0.00056 0.00056 2.05527 R4 2.86393 -0.00056 0.00000 -0.00146 -0.00147 2.86246 R5 2.05514 -0.00005 0.00000 -0.00017 -0.00017 2.05497 R6 4.37787 0.00082 0.00000 -0.04381 -0.04383 4.33404 R7 2.62204 0.00032 0.00000 0.00859 0.00863 2.63068 R8 2.86393 -0.00056 0.00000 -0.00146 -0.00147 2.86246 R9 2.05514 -0.00005 0.00000 -0.00017 -0.00017 2.05497 R10 4.37787 0.00082 0.00000 -0.04381 -0.04383 4.33404 R11 2.05472 0.00019 0.00000 0.00056 0.00056 2.05527 R12 2.06696 -0.00007 0.00000 -0.00037 -0.00037 2.06659 R13 2.07485 0.00004 0.00000 -0.00008 -0.00008 2.07477 R14 2.94371 -0.00008 0.00000 0.00117 0.00116 2.94487 R15 2.06696 -0.00007 0.00000 -0.00037 -0.00037 2.06659 R16 2.07485 0.00004 0.00000 -0.00008 -0.00008 2.07477 R17 2.04146 -0.00005 0.00000 -0.00065 -0.00065 2.04081 R18 2.63511 -0.00061 0.00000 0.00343 0.00338 2.63849 R19 2.79887 -0.00068 0.00000 -0.00266 -0.00266 2.79621 R20 2.04146 -0.00005 0.00000 -0.00065 -0.00065 2.04081 R21 2.79887 -0.00068 0.00000 -0.00266 -0.00266 2.79621 R22 2.27225 -0.00035 0.00000 -0.00035 -0.00035 2.27190 R23 2.64396 0.00023 0.00000 0.00072 0.00070 2.64466 R24 2.27225 -0.00035 0.00000 -0.00035 -0.00035 2.27190 R25 2.64396 0.00023 0.00000 0.00072 0.00070 2.64466 A1 2.07373 0.00003 0.00000 -0.00382 -0.00391 2.06982 A2 2.09723 0.00025 0.00000 -0.00003 -0.00032 2.09691 A3 2.09281 -0.00041 0.00000 -0.00330 -0.00357 2.08924 A4 2.08767 0.00009 0.00000 -0.00569 -0.00583 2.08184 A5 2.08850 0.00000 0.00000 0.00057 0.00060 2.08910 A6 1.64359 0.00024 0.00000 0.01025 0.01031 1.65390 A7 2.02729 -0.00005 0.00000 0.00076 0.00080 2.02809 A8 1.71884 -0.00003 0.00000 0.01106 0.01112 1.72996 A9 1.72536 -0.00029 0.00000 -0.01122 -0.01127 1.71410 A10 2.08767 0.00009 0.00000 -0.00569 -0.00583 2.08184 A11 2.08850 0.00000 0.00000 0.00057 0.00060 2.08910 A12 1.64359 0.00024 0.00000 0.01025 0.01031 1.65390 A13 2.02729 -0.00005 0.00000 0.00076 0.00080 2.02809 A14 1.71884 -0.00003 0.00000 0.01106 0.01112 1.72996 A15 1.72536 -0.00029 0.00000 -0.01122 -0.01127 1.71410 A16 2.07373 0.00003 0.00000 -0.00382 -0.00391 2.06982 A17 2.09281 -0.00041 0.00000 -0.00330 -0.00357 2.08924 A18 2.09723 0.00025 0.00000 -0.00003 -0.00032 2.09691 A19 1.93144 0.00014 0.00000 0.00178 0.00180 1.93324 A20 1.85629 0.00002 0.00000 0.00244 0.00246 1.85875 A21 1.97362 -0.00016 0.00000 -0.00310 -0.00316 1.97046 A22 1.83914 -0.00005 0.00000 -0.00027 -0.00028 1.83886 A23 1.94822 0.00004 0.00000 0.00043 0.00047 1.94869 A24 1.90769 0.00000 0.00000 -0.00104 -0.00103 1.90666 A25 1.97362 -0.00016 0.00000 -0.00310 -0.00316 1.97046 A26 1.93144 0.00014 0.00000 0.00178 0.00180 1.93324 A27 1.85629 0.00002 0.00000 0.00244 0.00246 1.85875 A28 1.94822 0.00004 0.00000 0.00043 0.00047 1.94869 A29 1.90769 0.00000 0.00000 -0.00104 -0.00103 1.90666 A30 1.83914 -0.00005 0.00000 -0.00027 -0.00028 1.83886 A31 1.59204 -0.00018 0.00000 -0.00946 -0.00944 1.58260 A32 1.86680 -0.00015 0.00000 0.00070 0.00067 1.86747 A33 1.73833 -0.00029 0.00000 -0.00589 -0.00586 1.73247 A34 2.20386 0.00000 0.00000 0.00493 0.00491 2.20877 A35 2.07810 0.00011 0.00000 0.00344 0.00337 2.08147 A36 1.87307 0.00021 0.00000 -0.00035 -0.00039 1.87267 A37 1.86680 -0.00015 0.00000 0.00070 0.00067 1.86747 A38 1.59204 -0.00018 0.00000 -0.00946 -0.00944 1.58260 A39 1.73833 -0.00029 0.00000 -0.00589 -0.00586 1.73247 A40 2.20386 0.00000 0.00000 0.00493 0.00491 2.20877 A41 1.87307 0.00021 0.00000 -0.00035 -0.00039 1.87267 A42 2.07810 0.00011 0.00000 0.00344 0.00337 2.08147 A43 2.27670 -0.00011 0.00000 -0.00045 -0.00041 2.27630 A44 1.88683 -0.00014 0.00000 -0.00071 -0.00080 1.88603 A45 2.11933 0.00025 0.00000 0.00127 0.00131 2.12064 A46 2.27670 -0.00011 0.00000 -0.00045 -0.00041 2.27630 A47 1.88683 -0.00014 0.00000 -0.00071 -0.00080 1.88603 A48 2.11933 0.00025 0.00000 0.00127 0.00131 2.12064 A49 1.90015 -0.00016 0.00000 -0.00078 -0.00094 1.89920 D1 -0.59641 -0.00011 0.00000 -0.02396 -0.02393 -0.62034 D2 2.97932 -0.00019 0.00000 -0.01290 -0.01286 2.96646 D3 1.18756 0.00001 0.00000 -0.00605 -0.00601 1.18155 D4 2.75577 0.00062 0.00000 0.01468 0.01469 2.77046 D5 0.04832 0.00055 0.00000 0.02575 0.02575 0.07407 D6 -1.74344 0.00074 0.00000 0.03259 0.03261 -1.71084 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.93155 0.00065 0.00000 0.03814 0.03804 -2.89351 D9 2.93155 -0.00065 0.00000 -0.03814 -0.03804 2.89351 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.76487 0.00010 0.00000 0.02244 0.02243 2.78730 D12 -1.52943 0.00012 0.00000 0.02432 0.02432 -1.50511 D13 0.56445 0.00005 0.00000 0.02284 0.02282 0.58727 D14 -0.79612 0.00019 0.00000 0.01177 0.01177 -0.78435 D15 1.19277 0.00021 0.00000 0.01365 0.01366 1.20643 D16 -2.99654 0.00014 0.00000 0.01218 0.01216 -2.98438 D17 1.02390 -0.00018 0.00000 0.00513 0.00511 1.02901 D18 3.01279 -0.00016 0.00000 0.00701 0.00700 3.01979 D19 -1.17652 -0.00024 0.00000 0.00553 0.00550 -1.17102 D20 -1.01515 0.00009 0.00000 0.00021 0.00016 -1.01500 D21 1.23095 -0.00002 0.00000 0.00186 0.00182 1.23276 D22 -2.96197 0.00002 0.00000 0.00270 0.00269 -2.95927 D23 1.09296 0.00023 0.00000 -0.00149 -0.00147 1.09149 D24 -2.94412 0.00012 0.00000 0.00017 0.00019 -2.94393 D25 -0.85385 0.00016 0.00000 0.00101 0.00107 -0.85278 D26 -3.12527 0.00009 0.00000 -0.00069 -0.00071 -3.12597 D27 -0.87916 -0.00002 0.00000 0.00097 0.00095 -0.87821 D28 1.21111 0.00002 0.00000 0.00180 0.00183 1.21294 D29 0.59641 0.00011 0.00000 0.02396 0.02393 0.62034 D30 -2.75577 -0.00062 0.00000 -0.01468 -0.01469 -2.77046 D31 -2.97932 0.00019 0.00000 0.01290 0.01286 -2.96646 D32 -0.04832 -0.00055 0.00000 -0.02575 -0.02575 -0.07407 D33 -1.18756 -0.00001 0.00000 0.00605 0.00601 -1.18155 D34 1.74344 -0.00074 0.00000 -0.03259 -0.03261 1.71084 D35 -0.56445 -0.00005 0.00000 -0.02284 -0.02282 -0.58727 D36 -2.76487 -0.00010 0.00000 -0.02244 -0.02243 -2.78730 D37 1.52943 -0.00012 0.00000 -0.02432 -0.02432 1.50511 D38 2.99654 -0.00014 0.00000 -0.01218 -0.01216 2.98438 D39 0.79612 -0.00019 0.00000 -0.01177 -0.01177 0.78435 D40 -1.19277 -0.00021 0.00000 -0.01365 -0.01366 -1.20643 D41 1.17652 0.00024 0.00000 -0.00553 -0.00550 1.17102 D42 -1.02390 0.00018 0.00000 -0.00513 -0.00511 -1.02901 D43 -3.01279 0.00016 0.00000 -0.00701 -0.00700 -3.01979 D44 -1.23095 0.00002 0.00000 -0.00186 -0.00182 -1.23276 D45 1.01515 -0.00009 0.00000 -0.00021 -0.00016 1.01500 D46 2.96197 -0.00002 0.00000 -0.00270 -0.00269 2.95927 D47 2.94412 -0.00012 0.00000 -0.00017 -0.00019 2.94393 D48 -1.09296 -0.00023 0.00000 0.00149 0.00147 -1.09149 D49 0.85385 -0.00016 0.00000 -0.00101 -0.00107 0.85278 D50 0.87916 0.00002 0.00000 -0.00097 -0.00095 0.87821 D51 3.12527 -0.00009 0.00000 0.00069 0.00071 3.12597 D52 -1.21111 -0.00002 0.00000 -0.00180 -0.00183 -1.21294 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.19144 0.00010 0.00000 0.00028 0.00029 2.19172 D55 -2.06419 0.00007 0.00000 -0.00043 -0.00041 -2.06461 D56 -2.19144 -0.00010 0.00000 -0.00028 -0.00029 -2.19172 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02756 -0.00003 0.00000 -0.00071 -0.00070 2.02685 D59 2.06419 -0.00007 0.00000 0.00043 0.00041 2.06461 D60 -2.02756 0.00003 0.00000 0.00071 0.00070 -2.02685 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -1.82485 0.00036 0.00000 0.00960 0.00962 -1.81523 D64 1.85220 -0.00030 0.00000 -0.00648 -0.00647 1.84573 D65 1.82485 -0.00036 0.00000 -0.00960 -0.00962 1.81523 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.60614 -0.00066 0.00000 -0.01608 -0.01609 -2.62223 D68 -1.85220 0.00030 0.00000 0.00648 0.00647 -1.84573 D69 2.60614 0.00066 0.00000 0.01608 0.01609 2.62223 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.22778 0.00035 0.00000 0.02314 0.02316 1.25094 D72 -1.88621 0.00031 0.00000 0.01831 0.01832 -1.86788 D73 -0.46194 0.00070 0.00000 0.03680 0.03681 -0.42513 D74 2.70726 0.00066 0.00000 0.03197 0.03197 2.73923 D75 -3.11352 0.00014 0.00000 0.02144 0.02143 -3.09209 D76 0.05567 0.00010 0.00000 0.01660 0.01659 0.07227 D77 -1.22778 -0.00035 0.00000 -0.02314 -0.02316 -1.25094 D78 1.88621 -0.00031 0.00000 -0.01831 -0.01832 1.86788 D79 3.11352 -0.00014 0.00000 -0.02144 -0.02143 3.09209 D80 -0.05567 -0.00010 0.00000 -0.01660 -0.01659 -0.07227 D81 0.46194 -0.00070 0.00000 -0.03680 -0.03681 0.42513 D82 -2.70726 -0.00066 0.00000 -0.03197 -0.03197 -2.73923 D83 0.09146 0.00015 0.00000 0.02728 0.02727 0.11873 D84 -3.07475 0.00018 0.00000 0.03157 0.03156 -3.04319 D85 -0.09146 -0.00015 0.00000 -0.02728 -0.02727 -0.11873 D86 3.07475 -0.00018 0.00000 -0.03157 -0.03156 3.04319 Item Value Threshold Converged? Maximum Force 0.001813 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.054368 0.001800 NO RMS Displacement 0.011456 0.001200 NO Predicted change in Energy=-1.696089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641258 2.369621 0.702373 2 6 0 -0.145545 1.434188 1.368581 3 6 0 -0.145545 1.434188 -1.368581 4 6 0 0.641258 2.369621 -0.702373 5 1 0 1.408246 2.921125 1.241313 6 1 0 1.408246 2.921125 -1.241313 7 6 0 -1.483201 1.037020 0.779179 8 1 0 -1.814784 0.076192 1.182670 9 1 0 -2.213994 1.772158 1.141032 10 6 0 -1.483201 1.037020 -0.779179 11 1 0 -1.814784 0.076192 -1.182670 12 1 0 -2.213994 1.772158 -1.141032 13 1 0 -0.037531 1.306903 -2.443133 14 1 0 -0.037531 1.306903 2.443133 15 6 0 1.097932 -0.372540 -0.698114 16 1 0 1.910345 -0.068263 -1.341302 17 6 0 1.097932 -0.372540 0.698114 18 1 0 1.910345 -0.068263 1.341302 19 6 0 0.195305 -1.459376 1.138047 20 6 0 0.195305 -1.459376 -1.138047 21 8 0 -0.071747 -1.851809 -2.242609 22 8 0 -0.071747 -1.851809 2.242609 23 8 0 -0.395364 -2.020220 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392094 0.000000 3 C 2.404775 2.737162 0.000000 4 C 1.404746 2.404775 1.392094 0.000000 5 H 1.087605 2.154401 3.381833 2.161097 0.000000 6 H 2.161097 3.381833 2.154401 1.087605 2.482626 7 C 2.508994 1.514748 2.561238 2.912755 3.481937 8 H 3.394502 2.159879 3.337573 3.852966 4.299419 9 H 2.949890 2.108195 3.269689 3.450734 3.801422 10 C 2.912755 2.561238 1.514748 2.508994 3.999088 11 H 3.852966 3.337573 2.159879 3.394502 4.935307 12 H 3.450734 3.269689 2.108195 2.949890 4.485121 13 H 3.388854 3.815368 1.087442 2.149505 4.274474 14 H 2.149505 1.087442 3.815368 3.388854 2.477974 15 C 3.112774 3.013591 2.293475 2.779931 3.834828 16 H 3.424976 3.718535 2.546524 2.821717 3.982266 17 C 2.779931 2.293475 3.013591 3.112774 3.352550 18 H 2.821717 2.546524 3.718535 3.424976 3.032910 19 C 3.879420 2.922676 3.843446 4.271678 4.546501 20 C 4.271678 3.843446 2.922676 3.879420 5.130435 21 O 5.196322 4.883024 3.401051 4.549854 6.091715 22 O 4.549854 3.401051 4.883024 5.196322 5.096457 23 O 4.564933 3.724025 3.724025 4.564933 5.404698 6 7 8 9 10 6 H 0.000000 7 C 3.999088 0.000000 8 H 4.935307 1.093592 0.000000 9 H 4.485121 1.097919 1.742815 0.000000 10 C 3.481937 1.558358 2.209522 2.182131 0.000000 11 H 4.299419 2.209522 2.365340 2.904352 1.093592 12 H 3.801422 2.182131 2.904352 2.282063 1.097919 13 H 2.477974 3.542046 4.221342 4.218968 2.220707 14 H 4.274474 2.220707 2.502408 2.578550 3.542046 15 C 3.352550 3.291125 3.496087 4.353280 2.942053 16 H 3.032910 4.151414 4.501987 5.153572 3.613002 17 C 3.834828 2.942053 2.986648 3.970487 3.291125 18 H 3.982266 3.613002 3.731302 4.520778 4.151414 19 C 5.130435 3.029548 2.529904 4.030824 3.567230 20 C 4.546501 3.567230 3.432806 4.630522 3.029548 21 O 5.096457 4.412340 4.299756 5.401055 3.532586 22 O 6.091715 3.532586 2.806927 4.351533 4.412340 23 O 5.404698 3.337248 2.794352 4.357924 3.337248 11 12 13 14 15 11 H 0.000000 12 H 1.742815 0.000000 13 H 2.502408 2.578550 0.000000 14 H 4.221342 4.218968 4.886267 0.000000 15 C 2.986648 3.970487 2.674864 3.738615 0.000000 16 H 3.731302 4.520778 2.626659 4.472947 1.079949 17 C 3.496087 4.353280 3.738615 2.674864 1.396229 18 H 4.501987 5.153572 4.472947 2.626659 2.216262 19 C 3.432806 4.630522 4.531155 3.067534 2.316772 20 C 2.529904 4.030824 3.067534 4.531155 1.479691 21 O 2.806927 4.351533 3.165256 5.651090 2.437591 22 O 4.299756 5.401055 5.651090 3.165256 3.493457 23 O 2.794352 4.357924 4.143271 4.143271 2.330696 16 17 18 19 20 16 H 0.000000 17 C 2.216262 0.000000 18 H 2.682603 1.079949 0.000000 19 C 3.320200 1.479691 2.217626 0.000000 20 C 2.217626 2.316772 3.320200 2.276095 0.000000 21 O 2.814619 3.493457 4.467006 3.413819 1.202239 22 O 4.467006 2.437591 2.814619 1.202239 3.413819 23 O 3.305378 2.330696 3.305378 1.399496 1.399496 21 22 23 21 O 0.000000 22 O 4.485219 0.000000 23 O 2.272089 2.272089 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701511 2.333858 0.702373 2 6 0 -0.100191 1.411163 1.368581 3 6 0 -0.100191 1.411163 -1.368581 4 6 0 0.701511 2.333858 -0.702373 5 1 0 1.477244 2.872992 1.241313 6 1 0 1.477244 2.872992 -1.241313 7 6 0 -1.444044 1.035496 0.779179 8 1 0 -1.790992 0.080109 1.182670 9 1 0 -2.162955 1.782259 1.141032 10 6 0 -1.444044 1.035496 -0.779179 11 1 0 -1.790992 0.080109 -1.182670 12 1 0 -2.162955 1.782259 -1.141032 13 1 0 0.005767 1.282162 -2.443133 14 1 0 0.005767 1.282162 2.443133 15 6 0 1.114153 -0.415274 -0.698114 16 1 0 1.931341 -0.124063 -1.341302 17 6 0 1.114153 -0.415274 0.698114 18 1 0 1.931341 -0.124063 1.341302 19 6 0 0.194214 -1.487495 1.138047 20 6 0 0.194214 -1.487495 -1.138047 21 8 0 -0.079097 -1.875596 -2.242609 22 8 0 -0.079097 -1.875596 2.242609 23 8 0 -0.405373 -2.038795 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1956909 0.8571850 0.6602926 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0308449971 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.47D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ed ver\Ex iii) Exo 631 new ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000995 Ang= -0.11 deg. Initial guess 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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.679301999 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000707939 -0.000558412 -0.000152593 2 6 0.000243130 0.000858320 -0.000835964 3 6 0.000243130 0.000858320 0.000835964 4 6 -0.000707939 -0.000558412 0.000152593 5 1 0.000191935 -0.000058683 -0.000106504 6 1 0.000191935 -0.000058683 0.000106504 7 6 0.000091928 -0.000274540 0.000251450 8 1 -0.000012795 -0.000003680 -0.000028184 9 1 0.000089095 0.000113975 -0.000035374 10 6 0.000091928 -0.000274540 -0.000251450 11 1 -0.000012795 -0.000003680 0.000028184 12 1 0.000089095 0.000113975 0.000035374 13 1 -0.000116279 0.000137467 0.000004691 14 1 -0.000116279 0.000137467 -0.000004691 15 6 0.000013607 -0.000250883 -0.000797288 16 1 0.000161910 -0.000088305 0.000080282 17 6 0.000013607 -0.000250883 0.000797288 18 1 0.000161910 -0.000088305 -0.000080282 19 6 0.000097364 0.000263701 0.000397483 20 6 0.000097364 0.000263701 -0.000397483 21 8 0.000072761 -0.000040464 0.000084845 22 8 0.000072761 -0.000040464 -0.000084845 23 8 -0.000249434 -0.000196992 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858320 RMS 0.000324199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000878362 RMS 0.000151942 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03147 -0.00007 0.00163 0.00364 0.00902 Eigenvalues --- 0.01360 0.01383 0.01480 0.01504 0.01862 Eigenvalues --- 0.02043 0.02313 0.02609 0.02676 0.02921 Eigenvalues --- 0.03207 0.03954 0.03955 0.04069 0.04388 Eigenvalues --- 0.04401 0.04621 0.04622 0.05006 0.06359 Eigenvalues --- 0.07538 0.07671 0.07785 0.08503 0.08839 Eigenvalues --- 0.09542 0.09655 0.10766 0.11369 0.11937 Eigenvalues --- 0.13947 0.14797 0.18058 0.18615 0.23531 Eigenvalues --- 0.26277 0.28095 0.28554 0.28627 0.29522 Eigenvalues --- 0.30292 0.32974 0.33253 0.33503 0.33906 Eigenvalues --- 0.34138 0.34145 0.34824 0.35010 0.35475 Eigenvalues --- 0.35921 0.36050 0.36214 0.43656 0.47176 Eigenvalues --- 0.60689 0.93806 0.94883 Eigenvectors required to have negative eigenvalues: R10 R6 D30 D4 D29 1 0.56883 0.56883 -0.14288 0.14288 -0.13732 D1 D35 D13 D67 D69 1 0.13732 0.13130 -0.13130 -0.12452 0.12452 RFO step: Lambda0=7.748332349D-06 Lambda=-7.25433932D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00142151 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 ClnCor: largest displacement from symmetrization is 3.24D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63068 -0.00088 0.00000 -0.00185 -0.00185 2.62883 R2 2.65458 -0.00062 0.00000 -0.00215 -0.00211 2.65247 R3 2.05527 0.00005 0.00000 0.00014 0.00014 2.05541 R4 2.86246 -0.00021 0.00000 -0.00016 -0.00016 2.86230 R5 2.05497 -0.00003 0.00000 0.00003 0.00000 2.05497 R6 4.33404 0.00023 0.00000 -0.00886 -0.00898 4.32506 R7 2.63068 -0.00088 0.00000 -0.00182 -0.00185 2.62883 R8 2.86246 -0.00021 0.00000 -0.00014 -0.00016 2.86230 R9 2.05497 -0.00003 0.00000 0.00003 0.00000 2.05497 R10 4.33404 0.00023 0.00000 -0.00924 -0.00898 4.32506 R11 2.05527 0.00005 0.00000 0.00014 0.00014 2.05541 R12 2.06659 0.00000 0.00000 -0.00013 -0.00013 2.06646 R13 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 R14 2.94487 -0.00008 0.00000 -0.00004 -0.00004 2.94483 R15 2.06659 0.00000 0.00000 -0.00013 -0.00013 2.06646 R16 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 R17 2.04081 0.00005 0.00000 0.00033 0.00033 2.04113 R18 2.63849 0.00045 0.00000 0.00226 0.00230 2.64079 R19 2.79621 -0.00014 0.00000 -0.00028 -0.00032 2.79589 R20 2.04081 0.00005 0.00000 0.00032 0.00033 2.04113 R21 2.79621 -0.00014 0.00000 -0.00030 -0.00032 2.79589 R22 2.27190 -0.00008 0.00000 -0.00020 -0.00018 2.27172 R23 2.64466 0.00039 0.00000 0.00111 0.00110 2.64577 R24 2.27190 -0.00008 0.00000 -0.00020 -0.00018 2.27172 R25 2.64466 0.00039 0.00000 0.00108 0.00110 2.64577 A1 2.06982 0.00013 0.00000 -0.00051 -0.00050 2.06931 A2 2.09691 0.00005 0.00000 0.00055 0.00054 2.09745 A3 2.08924 -0.00017 0.00000 -0.00088 -0.00088 2.08836 A4 2.08184 0.00003 0.00000 0.00044 0.00044 2.08228 A5 2.08910 0.00003 0.00000 -0.00085 -0.00084 2.08826 A6 1.65390 -0.00001 0.00000 0.00167 0.00167 1.65558 A7 2.02809 -0.00008 0.00000 -0.00161 -0.00157 2.02652 A8 1.72996 0.00012 0.00000 0.00084 0.00083 1.73079 A9 1.71410 -0.00006 0.00000 0.00219 0.00203 1.71613 A10 2.08184 0.00003 0.00000 0.00040 0.00044 2.08228 A11 2.08910 0.00003 0.00000 -0.00086 -0.00084 2.08826 A12 1.65390 -0.00001 0.00000 0.00174 0.00167 1.65558 A13 2.02809 -0.00008 0.00000 -0.00161 -0.00157 2.02652 A14 1.72996 0.00012 0.00000 0.00091 0.00083 1.73079 A15 1.71410 -0.00006 0.00000 0.00216 0.00203 1.71613 A16 2.06982 0.00013 0.00000 -0.00052 -0.00050 2.06931 A17 2.08924 -0.00017 0.00000 -0.00088 -0.00088 2.08836 A18 2.09691 0.00005 0.00000 0.00055 0.00054 2.09745 A19 1.93324 0.00008 0.00000 0.00082 0.00082 1.93406 A20 1.85875 -0.00004 0.00000 -0.00091 -0.00091 1.85784 A21 1.97046 -0.00012 0.00000 -0.00116 -0.00115 1.96931 A22 1.83886 0.00002 0.00000 0.00100 0.00100 1.83986 A23 1.94869 0.00010 0.00000 0.00069 0.00069 1.94937 A24 1.90666 -0.00005 0.00000 -0.00039 -0.00041 1.90625 A25 1.97046 -0.00012 0.00000 -0.00116 -0.00115 1.96931 A26 1.93324 0.00008 0.00000 0.00082 0.00082 1.93406 A27 1.85875 -0.00004 0.00000 -0.00090 -0.00091 1.85784 A28 1.94869 0.00010 0.00000 0.00068 0.00069 1.94937 A29 1.90666 -0.00005 0.00000 -0.00039 -0.00041 1.90625 A30 1.83886 0.00002 0.00000 0.00101 0.00100 1.83986 A31 1.58260 0.00016 0.00000 0.00486 0.00487 1.58747 A32 1.86747 -0.00017 0.00000 -0.00035 -0.00039 1.86707 A33 1.73247 0.00003 0.00000 0.00069 0.00073 1.73320 A34 2.20877 -0.00011 0.00000 -0.00265 -0.00263 2.20614 A35 2.08147 0.00003 0.00000 -0.00019 -0.00022 2.08125 A36 1.87267 0.00007 0.00000 -0.00001 -0.00001 1.87267 A37 1.86747 -0.00017 0.00000 -0.00044 -0.00039 1.86707 A38 1.58260 0.00016 0.00000 0.00488 0.00487 1.58747 A39 1.73247 0.00003 0.00000 0.00068 0.00073 1.73320 A40 2.20877 -0.00011 0.00000 -0.00264 -0.00263 2.20614 A41 1.87267 0.00007 0.00000 0.00001 -0.00001 1.87267 A42 2.08147 0.00003 0.00000 -0.00017 -0.00022 2.08125 A43 2.27630 0.00007 0.00000 0.00040 0.00040 2.27669 A44 1.88603 -0.00011 0.00000 -0.00024 -0.00023 1.88580 A45 2.12064 0.00004 0.00000 -0.00012 -0.00014 2.12050 A46 2.27630 0.00007 0.00000 0.00038 0.00040 2.27669 A47 1.88603 -0.00011 0.00000 -0.00024 -0.00023 1.88580 A48 2.12064 0.00004 0.00000 -0.00011 -0.00014 2.12050 A49 1.89920 0.00008 0.00000 0.00021 0.00019 1.89939 D1 -0.62034 0.00003 0.00000 -0.00252 -0.00248 -0.62282 D2 2.96646 0.00010 0.00000 0.00293 0.00279 2.96925 D3 1.18155 0.00017 0.00000 -0.00045 -0.00042 1.18113 D4 2.77046 0.00004 0.00000 0.00141 0.00141 2.77187 D5 0.07407 0.00010 0.00000 0.00686 0.00668 0.08075 D6 -1.71084 0.00018 0.00000 0.00347 0.00347 -1.70736 D7 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D8 -2.89351 -0.00002 0.00000 0.00369 0.00366 -2.88984 D9 2.89351 0.00002 0.00000 -0.00373 -0.00366 2.88984 D10 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D11 2.78730 0.00000 0.00000 0.00285 0.00285 2.79015 D12 -1.50511 0.00005 0.00000 0.00394 0.00394 -1.50117 D13 0.58727 -0.00011 0.00000 0.00218 0.00217 0.58944 D14 -0.78435 -0.00004 0.00000 -0.00225 -0.00208 -0.78643 D15 1.20643 0.00001 0.00000 -0.00116 -0.00100 1.20543 D16 -2.98438 -0.00015 0.00000 -0.00292 -0.00276 -2.98714 D17 1.02901 -0.00007 0.00000 0.00027 0.00026 1.02927 D18 3.01979 -0.00002 0.00000 0.00135 0.00135 3.02114 D19 -1.17102 -0.00018 0.00000 -0.00041 -0.00042 -1.17144 D20 -1.01500 0.00009 0.00000 0.00001 0.00003 -1.01497 D21 1.23276 -0.00001 0.00000 -0.00099 -0.00095 1.23182 D22 -2.95927 0.00005 0.00000 -0.00014 -0.00014 -2.95941 D23 1.09149 0.00014 0.00000 0.00102 0.00104 1.09253 D24 -2.94393 0.00004 0.00000 0.00002 0.00006 -2.94387 D25 -0.85278 0.00010 0.00000 0.00087 0.00087 -0.85191 D26 -3.12597 0.00007 0.00000 0.00012 0.00014 -3.12583 D27 -0.87821 -0.00003 0.00000 -0.00088 -0.00083 -0.87904 D28 1.21294 0.00003 0.00000 -0.00003 -0.00002 1.21292 D29 0.62034 -0.00003 0.00000 0.00260 0.00248 0.62282 D30 -2.77046 -0.00004 0.00000 -0.00135 -0.00141 -2.77187 D31 -2.96646 -0.00010 0.00000 -0.00298 -0.00279 -2.96925 D32 -0.07407 -0.00010 0.00000 -0.00693 -0.00668 -0.08075 D33 -1.18155 -0.00017 0.00000 0.00042 0.00042 -1.18113 D34 1.71084 -0.00018 0.00000 -0.00353 -0.00347 1.70736 D35 -0.58727 0.00011 0.00000 -0.00232 -0.00217 -0.58944 D36 -2.78730 0.00000 0.00000 -0.00297 -0.00285 -2.79015 D37 1.50511 -0.00005 0.00000 -0.00407 -0.00394 1.50117 D38 2.98438 0.00015 0.00000 0.00291 0.00276 2.98714 D39 0.78435 0.00004 0.00000 0.00225 0.00208 0.78643 D40 -1.20643 -0.00001 0.00000 0.00116 0.00100 -1.20543 D41 1.17102 0.00018 0.00000 0.00039 0.00042 1.17144 D42 -1.02901 0.00007 0.00000 -0.00027 -0.00026 -1.02927 D43 -3.01979 0.00002 0.00000 -0.00137 -0.00135 -3.02114 D44 -1.23276 0.00001 0.00000 0.00094 0.00095 -1.23182 D45 1.01500 -0.00009 0.00000 -0.00005 -0.00003 1.01497 D46 2.95927 -0.00005 0.00000 0.00011 0.00014 2.95941 D47 2.94393 -0.00004 0.00000 -0.00006 -0.00006 2.94387 D48 -1.09149 -0.00014 0.00000 -0.00105 -0.00104 -1.09253 D49 0.85278 -0.00010 0.00000 -0.00089 -0.00087 0.85191 D50 0.87821 0.00003 0.00000 0.00083 0.00083 0.87904 D51 3.12597 -0.00007 0.00000 -0.00016 -0.00014 3.12583 D52 -1.21294 -0.00003 0.00000 0.00001 0.00002 -1.21292 D53 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 D54 2.19172 0.00010 0.00000 0.00081 0.00075 2.19247 D55 -2.06461 0.00015 0.00000 0.00220 0.00212 -2.06249 D56 -2.19172 -0.00010 0.00000 -0.00066 -0.00075 -2.19247 D57 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 D58 2.02685 0.00005 0.00000 0.00146 0.00138 2.02823 D59 2.06461 -0.00015 0.00000 -0.00204 -0.00212 2.06249 D60 -2.02685 -0.00005 0.00000 -0.00132 -0.00138 -2.02823 D61 0.00000 0.00000 0.00000 0.00008 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D63 -1.81523 -0.00002 0.00000 -0.00484 -0.00488 -1.82011 D64 1.84573 0.00000 0.00000 0.00061 0.00066 1.84639 D65 1.81523 0.00002 0.00000 0.00493 0.00488 1.82011 D66 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 D67 -2.62223 0.00001 0.00000 0.00551 0.00554 -2.61669 D68 -1.84573 0.00000 0.00000 -0.00061 -0.00066 -1.84639 D69 2.62223 -0.00001 0.00000 -0.00547 -0.00554 2.61669 D70 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D71 1.25094 0.00017 0.00000 0.00308 0.00296 1.25390 D72 -1.86788 0.00014 0.00000 0.00129 0.00136 -1.86652 D73 -0.42513 -0.00004 0.00000 -0.00296 -0.00310 -0.42823 D74 2.73923 -0.00008 0.00000 -0.00475 -0.00470 2.73453 D75 -3.09209 0.00002 0.00000 0.00298 0.00282 -3.08927 D76 0.07227 -0.00002 0.00000 0.00118 0.00122 0.07349 D77 -1.25094 -0.00017 0.00000 -0.00316 -0.00296 -1.25390 D78 1.86788 -0.00014 0.00000 -0.00135 -0.00136 1.86652 D79 3.09209 -0.00002 0.00000 -0.00296 -0.00282 3.08927 D80 -0.07227 0.00002 0.00000 -0.00114 -0.00122 -0.07349 D81 0.42513 0.00004 0.00000 0.00290 0.00310 0.42823 D82 -2.73923 0.00008 0.00000 0.00471 0.00470 -2.73453 D83 0.11873 -0.00002 0.00000 0.00193 0.00203 0.12076 D84 -3.04319 0.00001 0.00000 0.00355 0.00347 -3.03973 D85 -0.11873 0.00002 0.00000 -0.00194 -0.00203 -0.12076 D86 3.04319 -0.00001 0.00000 -0.00355 -0.00347 3.03973 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.004475 0.001800 NO RMS Displacement 0.001405 0.001200 NO Predicted change in Energy=-7.009526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639974 2.369239 0.701814 2 6 0 -0.144907 1.432874 1.366938 3 6 0 -0.144907 1.432874 -1.366938 4 6 0 0.639974 2.369239 -0.701814 5 1 0 1.408485 2.919548 1.239956 6 1 0 1.408485 2.919548 -1.239956 7 6 0 -1.483181 1.035690 0.779168 8 1 0 -1.815478 0.075471 1.183330 9 1 0 -2.212424 1.772555 1.140595 10 6 0 -1.483181 1.035690 -0.779168 11 1 0 -1.815478 0.075471 -1.183330 12 1 0 -2.212424 1.772555 -1.140595 13 1 0 -0.038234 1.307840 -2.441889 14 1 0 -0.038234 1.307840 2.441889 15 6 0 1.096367 -0.370173 -0.698724 16 1 0 1.911932 -0.069128 -1.339730 17 6 0 1.096367 -0.370173 0.698724 18 1 0 1.911932 -0.069128 1.339730 19 6 0 0.194697 -1.457595 1.138599 20 6 0 0.194697 -1.457595 -1.138599 21 8 0 -0.070360 -1.852215 -2.242758 22 8 0 -0.070360 -1.852215 2.242758 23 8 0 -0.396837 -2.017865 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391117 0.000000 3 C 2.402614 2.733877 0.000000 4 C 1.403628 2.402614 1.391117 0.000000 5 H 1.087679 2.153914 3.379219 2.159610 0.000000 6 H 2.159610 3.379219 2.153914 1.087679 2.479911 7 C 2.508411 1.514664 2.560177 2.911950 3.481807 8 H 3.394477 2.160339 3.337247 3.852841 4.299525 9 H 2.946988 2.107425 3.267680 3.447706 3.799532 10 C 2.911950 2.560177 1.514664 2.508411 3.998439 11 H 3.852841 3.337247 2.160339 3.394477 4.935081 12 H 3.447706 3.267680 2.107425 2.946988 4.482588 13 H 3.386650 3.812372 1.087442 2.148114 4.271601 14 H 2.148114 1.087442 3.812372 3.386650 2.476942 15 C 3.110333 3.009767 2.288722 2.777171 3.831208 16 H 3.425114 3.716537 2.547025 2.823198 3.980002 17 C 2.777171 2.288722 3.009767 3.110333 3.348523 18 H 2.823198 2.547025 3.716537 3.425114 3.032424 19 C 3.877333 2.919295 3.840295 4.269666 4.543450 20 C 4.269666 3.840295 2.919295 3.877333 5.127396 21 O 5.195743 4.881319 3.400651 4.549698 6.089827 22 O 4.549698 3.400651 4.881319 5.195743 5.095323 23 O 4.562258 3.720160 3.720160 4.562258 5.401363 6 7 8 9 10 6 H 0.000000 7 C 3.998439 0.000000 8 H 4.935081 1.093521 0.000000 9 H 4.482588 1.097904 1.743412 0.000000 10 C 3.481807 1.558336 2.209941 2.181801 0.000000 11 H 4.299525 2.209941 2.366659 2.904873 1.093521 12 H 3.799532 2.181801 2.904873 2.281191 1.097904 13 H 2.476942 3.540783 4.221320 4.216308 2.219589 14 H 4.271601 2.219589 2.502259 2.576126 3.540783 15 C 3.348523 3.288569 3.495650 4.349997 2.938876 16 H 3.032424 4.151764 4.503368 5.153069 3.614090 17 C 3.831208 2.938876 2.985345 3.966690 3.288569 18 H 3.980002 3.614090 3.733491 4.521257 4.151764 19 C 5.127396 3.026704 2.528457 4.028412 3.565049 20 C 4.543450 3.565049 3.432557 4.628480 3.026704 21 O 5.095323 4.412266 4.301103 5.401340 3.532443 22 O 6.089827 3.532443 2.807810 4.352258 4.412266 23 O 5.401363 3.333383 2.791929 4.354836 3.333383 11 12 13 14 15 11 H 0.000000 12 H 1.743412 0.000000 13 H 2.502259 2.576126 0.000000 14 H 4.221320 4.216308 4.883778 0.000000 15 C 2.985345 3.966690 2.672390 3.737177 0.000000 16 H 3.733491 4.521257 2.629438 4.472117 1.080122 17 C 3.495650 4.349997 3.737177 2.672390 1.397448 18 H 4.503368 5.153069 4.472117 2.629438 2.216093 19 C 3.432557 4.628480 4.530098 3.066016 2.317597 20 C 2.528457 4.028412 3.066016 4.530098 1.479523 21 O 2.807810 4.352258 3.166486 5.650920 2.437569 22 O 4.301103 5.401340 5.650920 3.166486 3.494284 23 O 2.791929 4.354836 4.141465 4.141465 2.330829 16 17 18 19 20 16 H 0.000000 17 C 2.216093 0.000000 18 H 2.679460 1.080122 0.000000 19 C 3.319466 1.479523 2.217474 0.000000 20 C 2.217474 2.317597 3.319466 2.277199 0.000000 21 O 2.815021 3.494284 4.465770 3.414610 1.202142 22 O 4.465770 2.437569 2.815021 1.202142 3.414610 23 O 3.304976 2.330829 3.304976 1.400080 1.400080 21 22 23 21 O 0.000000 22 O 4.485516 0.000000 23 O 2.272442 2.272442 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700119 2.333348 0.701814 2 6 0 -0.099557 1.409587 1.366938 3 6 0 -0.099557 1.409587 -1.366938 4 6 0 0.700119 2.333348 -0.701814 5 1 0 1.477285 2.871364 1.239956 6 1 0 1.477285 2.871364 -1.239956 7 6 0 -1.443980 1.033739 0.779168 8 1 0 -1.791508 0.078927 1.183330 9 1 0 -2.161409 1.782110 1.140595 10 6 0 -1.443980 1.033739 -0.779168 11 1 0 -1.791508 0.078927 -1.183330 12 1 0 -2.161409 1.782110 -1.140595 13 1 0 0.005113 1.282872 -2.441889 14 1 0 0.005113 1.282872 2.441889 15 6 0 1.112881 -0.412976 -0.698724 16 1 0 1.933131 -0.124942 -1.339730 17 6 0 1.112881 -0.412976 0.698724 18 1 0 1.933131 -0.124942 1.339730 19 6 0 0.194027 -1.485919 1.138599 20 6 0 0.194027 -1.485919 -1.138599 21 8 0 -0.077273 -1.876272 -2.242758 22 8 0 -0.077273 -1.876272 2.242758 23 8 0 -0.406343 -2.036709 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1962503 0.8580516 0.6607768 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2852019661 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.46D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ed ver\Ex iii) Exo 631 new ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000165 Ang= -0.02 deg. Initial guess 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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -612.679309844 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000228249 0.000192942 -0.000352471 2 6 -0.000275120 -0.000247797 0.000146172 3 6 -0.000275120 -0.000247797 -0.000146172 4 6 0.000228249 0.000192942 0.000352471 5 1 0.000021622 0.000025160 -0.000016540 6 1 0.000021622 0.000025160 0.000016540 7 6 0.000010017 -0.000004265 0.000040002 8 1 -0.000003470 0.000003892 -0.000009440 9 1 0.000001751 0.000014289 -0.000002384 10 6 0.000010017 -0.000004265 -0.000040002 11 1 -0.000003470 0.000003892 0.000009440 12 1 0.000001751 0.000014289 0.000002384 13 1 -0.000026967 0.000025066 -0.000019769 14 1 -0.000026967 0.000025066 0.000019769 15 6 -0.000049271 0.000098685 -0.000534134 16 1 0.000039887 -0.000077867 0.000029408 17 6 -0.000049271 0.000098685 0.000534134 18 1 0.000039887 -0.000077867 -0.000029408 19 6 0.000124601 -0.000042415 0.000006708 20 6 0.000124601 -0.000042415 -0.000006708 21 8 -0.000008663 0.000015189 0.000019243 22 8 -0.000008663 0.000015189 -0.000019243 23 8 -0.000125270 -0.000005761 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534134 RMS 0.000143364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400725 RMS 0.000059020 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03537 -0.00007 0.00163 0.00364 0.00834 Eigenvalues --- 0.01300 0.01360 0.01480 0.01552 0.01862 Eigenvalues --- 0.01992 0.02314 0.02514 0.02676 0.02852 Eigenvalues --- 0.03207 0.03893 0.03957 0.04070 0.04404 Eigenvalues --- 0.04461 0.04597 0.04622 0.05005 0.06376 Eigenvalues --- 0.07541 0.07676 0.07788 0.08579 0.08839 Eigenvalues --- 0.09567 0.09624 0.10766 0.11355 0.11939 Eigenvalues --- 0.13950 0.14797 0.18059 0.18628 0.23535 Eigenvalues --- 0.26280 0.28098 0.28628 0.28803 0.29540 Eigenvalues --- 0.30293 0.32974 0.33309 0.33547 0.33906 Eigenvalues --- 0.34138 0.34145 0.34829 0.35010 0.35530 Eigenvalues --- 0.35918 0.36065 0.36214 0.43648 0.46966 Eigenvalues --- 0.60685 0.93806 0.94883 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D1 1 0.56107 0.56107 0.14119 -0.14119 0.13184 D29 D4 D30 D13 D35 1 -0.13184 0.13183 -0.13183 -0.12691 0.12691 RFO step: Lambda0=4.801652137D-07 Lambda=-7.25508234D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092157 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 9.30D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62883 0.00037 0.00000 0.00100 0.00100 2.62983 R2 2.65247 -0.00019 0.00000 -0.00037 -0.00027 2.65220 R3 2.05541 0.00002 0.00000 0.00004 0.00004 2.05546 R4 2.86230 0.00000 0.00000 -0.00033 -0.00033 2.86197 R5 2.05497 0.00001 0.00000 0.00004 -0.00004 2.05493 R6 4.32506 0.00002 0.00000 0.00337 0.00302 4.32807 R7 2.62883 0.00037 0.00000 0.00107 0.00100 2.62983 R8 2.86230 0.00000 0.00000 -0.00028 -0.00033 2.86197 R9 2.05497 0.00001 0.00000 0.00004 -0.00004 2.05493 R10 4.32506 0.00002 0.00000 0.00227 0.00302 4.32807 R11 2.05541 0.00002 0.00000 0.00004 0.00004 2.05546 R12 2.06646 0.00000 0.00000 -0.00002 -0.00002 2.06643 R13 2.07474 0.00001 0.00000 0.00007 0.00007 2.07481 R14 2.94483 0.00005 0.00000 0.00007 0.00006 2.94489 R15 2.06646 0.00000 0.00000 -0.00002 -0.00002 2.06643 R16 2.07474 0.00001 0.00000 0.00006 0.00007 2.07481 R17 2.04113 -0.00001 0.00000 0.00000 0.00000 2.04114 R18 2.64079 0.00040 0.00000 0.00090 0.00102 2.64181 R19 2.79589 -0.00003 0.00000 -0.00011 -0.00022 2.79568 R20 2.04113 -0.00001 0.00000 -0.00001 0.00000 2.04114 R21 2.79589 -0.00003 0.00000 -0.00018 -0.00022 2.79568 R22 2.27172 -0.00002 0.00000 0.00001 0.00005 2.27177 R23 2.64577 0.00007 0.00000 0.00014 0.00014 2.64590 R24 2.27172 -0.00002 0.00000 0.00001 0.00005 2.27177 R25 2.64577 0.00007 0.00000 0.00005 0.00014 2.64590 A1 2.06931 0.00000 0.00000 0.00006 0.00008 2.06939 A2 2.09745 0.00003 0.00000 -0.00002 -0.00002 2.09743 A3 2.08836 -0.00002 0.00000 -0.00010 -0.00010 2.08826 A4 2.08228 -0.00001 0.00000 0.00034 0.00034 2.08262 A5 2.08826 0.00001 0.00000 -0.00026 -0.00020 2.08806 A6 1.65558 -0.00003 0.00000 -0.00099 -0.00097 1.65461 A7 2.02652 0.00000 0.00000 -0.00014 0.00000 2.02652 A8 1.73079 0.00004 0.00000 0.00012 0.00010 1.73089 A9 1.71613 -0.00001 0.00000 0.00104 0.00058 1.71671 A10 2.08228 -0.00001 0.00000 0.00023 0.00034 2.08262 A11 2.08826 0.00001 0.00000 -0.00028 -0.00020 2.08806 A12 1.65558 -0.00003 0.00000 -0.00079 -0.00097 1.65461 A13 2.02652 0.00000 0.00000 -0.00015 0.00000 2.02652 A14 1.73079 0.00004 0.00000 0.00033 0.00010 1.73089 A15 1.71613 -0.00001 0.00000 0.00095 0.00058 1.71671 A16 2.06931 0.00000 0.00000 0.00005 0.00008 2.06939 A17 2.08836 -0.00002 0.00000 -0.00011 -0.00010 2.08826 A18 2.09745 0.00003 0.00000 -0.00002 -0.00002 2.09743 A19 1.93406 0.00000 0.00000 0.00028 0.00028 1.93434 A20 1.85784 -0.00001 0.00000 -0.00038 -0.00038 1.85746 A21 1.96931 0.00002 0.00000 0.00020 0.00024 1.96955 A22 1.83986 0.00001 0.00000 0.00002 0.00002 1.83989 A23 1.94937 -0.00001 0.00000 0.00011 0.00010 1.94947 A24 1.90625 -0.00001 0.00000 -0.00028 -0.00031 1.90594 A25 1.96931 0.00002 0.00000 0.00019 0.00024 1.96955 A26 1.93406 0.00000 0.00000 0.00028 0.00028 1.93434 A27 1.85784 -0.00001 0.00000 -0.00037 -0.00038 1.85746 A28 1.94937 -0.00001 0.00000 0.00008 0.00010 1.94947 A29 1.90625 -0.00001 0.00000 -0.00027 -0.00031 1.90594 A30 1.83986 0.00001 0.00000 0.00005 0.00002 1.83989 A31 1.58747 0.00004 0.00000 0.00182 0.00182 1.58929 A32 1.86707 -0.00003 0.00000 -0.00007 -0.00021 1.86686 A33 1.73320 0.00004 0.00000 -0.00074 -0.00062 1.73259 A34 2.20614 0.00001 0.00000 -0.00045 -0.00038 2.20576 A35 2.08125 0.00001 0.00000 0.00002 -0.00005 2.08120 A36 1.87267 -0.00004 0.00000 -0.00020 -0.00020 1.87247 A37 1.86707 -0.00003 0.00000 -0.00033 -0.00021 1.86686 A38 1.58747 0.00004 0.00000 0.00187 0.00182 1.58929 A39 1.73320 0.00004 0.00000 -0.00077 -0.00062 1.73259 A40 2.20614 0.00001 0.00000 -0.00042 -0.00038 2.20576 A41 1.87267 -0.00004 0.00000 -0.00016 -0.00020 1.87247 A42 2.08125 0.00001 0.00000 0.00008 -0.00005 2.08120 A43 2.27669 -0.00001 0.00000 0.00000 0.00001 2.27670 A44 1.88580 0.00003 0.00000 0.00008 0.00011 1.88591 A45 2.12050 -0.00001 0.00000 -0.00009 -0.00013 2.12037 A46 2.27669 -0.00001 0.00000 -0.00006 0.00001 2.27670 A47 1.88580 0.00003 0.00000 0.00010 0.00011 1.88591 A48 2.12050 -0.00001 0.00000 -0.00004 -0.00013 2.12037 A49 1.89939 0.00003 0.00000 -0.00019 -0.00024 1.89915 D1 -0.62282 0.00002 0.00000 0.00110 0.00121 -0.62161 D2 2.96925 0.00003 0.00000 0.00129 0.00088 2.97013 D3 1.18113 0.00005 0.00000 0.00072 0.00082 1.18195 D4 2.77187 -0.00001 0.00000 0.00141 0.00141 2.77327 D5 0.08075 0.00000 0.00000 0.00159 0.00108 0.08183 D6 -1.70736 0.00003 0.00000 0.00103 0.00102 -1.70634 D7 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 D8 -2.88984 -0.00004 0.00000 0.00026 0.00019 -2.88966 D9 2.88984 0.00004 0.00000 -0.00038 -0.00019 2.88966 D10 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 D11 2.79015 0.00000 0.00000 -0.00055 -0.00055 2.78960 D12 -1.50117 0.00000 0.00000 -0.00059 -0.00059 -1.50176 D13 0.58944 -0.00001 0.00000 -0.00107 -0.00109 0.58835 D14 -0.78643 -0.00001 0.00000 -0.00076 -0.00028 -0.78672 D15 1.20543 -0.00001 0.00000 -0.00080 -0.00033 1.20511 D16 -2.98714 -0.00002 0.00000 -0.00129 -0.00083 -2.98797 D17 1.02927 0.00001 0.00000 0.00046 0.00044 1.02971 D18 3.02114 0.00001 0.00000 0.00041 0.00040 3.02153 D19 -1.17144 0.00000 0.00000 -0.00007 -0.00010 -1.17154 D20 -1.01497 -0.00002 0.00000 -0.00042 -0.00037 -1.01534 D21 1.23182 0.00000 0.00000 -0.00021 -0.00010 1.23172 D22 -2.95941 0.00002 0.00000 0.00015 0.00014 -2.95927 D23 1.09253 -0.00003 0.00000 -0.00028 -0.00023 1.09230 D24 -2.94387 -0.00001 0.00000 -0.00007 0.00004 -2.94383 D25 -0.85191 0.00001 0.00000 0.00029 0.00028 -0.85163 D26 -3.12583 -0.00002 0.00000 -0.00013 -0.00006 -3.12588 D27 -0.87904 0.00000 0.00000 0.00008 0.00022 -0.87883 D28 1.21292 0.00002 0.00000 0.00044 0.00046 1.21337 D29 0.62282 -0.00002 0.00000 -0.00086 -0.00121 0.62161 D30 -2.77187 0.00001 0.00000 -0.00123 -0.00141 -2.77327 D31 -2.96925 -0.00003 0.00000 -0.00141 -0.00088 -2.97013 D32 -0.08075 0.00000 0.00000 -0.00178 -0.00108 -0.08183 D33 -1.18113 -0.00005 0.00000 -0.00083 -0.00082 -1.18195 D34 1.70736 -0.00003 0.00000 -0.00120 -0.00102 1.70634 D35 -0.58944 0.00001 0.00000 0.00068 0.00109 -0.58835 D36 -2.79015 0.00000 0.00000 0.00021 0.00055 -2.78960 D37 1.50117 0.00000 0.00000 0.00022 0.00059 1.50176 D38 2.98714 0.00002 0.00000 0.00125 0.00083 2.98797 D39 0.78643 0.00001 0.00000 0.00077 0.00028 0.78672 D40 -1.20543 0.00001 0.00000 0.00079 0.00033 -1.20511 D41 1.17144 0.00000 0.00000 0.00002 0.00010 1.17154 D42 -1.02927 -0.00001 0.00000 -0.00046 -0.00044 -1.02971 D43 -3.02114 -0.00001 0.00000 -0.00045 -0.00040 -3.02153 D44 -1.23182 0.00000 0.00000 0.00008 0.00010 -1.23172 D45 1.01497 0.00002 0.00000 0.00031 0.00037 1.01534 D46 2.95941 -0.00002 0.00000 -0.00022 -0.00014 2.95927 D47 2.94387 0.00001 0.00000 -0.00003 -0.00004 2.94383 D48 -1.09253 0.00003 0.00000 0.00020 0.00023 -1.09230 D49 0.85191 -0.00001 0.00000 -0.00033 -0.00028 0.85163 D50 0.87904 0.00000 0.00000 -0.00021 -0.00022 0.87883 D51 3.12583 0.00002 0.00000 0.00002 0.00006 3.12588 D52 -1.21292 -0.00002 0.00000 -0.00050 -0.00046 -1.21337 D53 0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 D54 2.19247 0.00001 0.00000 0.00082 0.00064 2.19311 D55 -2.06249 0.00001 0.00000 0.00076 0.00054 -2.06195 D56 -2.19247 -0.00001 0.00000 -0.00039 -0.00064 -2.19311 D57 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 D58 2.02823 0.00000 0.00000 0.00014 -0.00010 2.02813 D59 2.06249 -0.00001 0.00000 -0.00031 -0.00054 2.06195 D60 -2.02823 0.00000 0.00000 0.00028 0.00010 -2.02813 D61 0.00000 0.00000 0.00000 0.00022 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D63 -1.82011 -0.00003 0.00000 -0.00196 -0.00208 -1.82218 D64 1.84639 0.00001 0.00000 -0.00101 -0.00086 1.84553 D65 1.82011 0.00003 0.00000 0.00220 0.00208 1.82218 D66 0.00000 0.00000 0.00000 0.00019 0.00000 0.00000 D67 -2.61669 0.00004 0.00000 0.00113 0.00122 -2.61547 D68 -1.84639 -0.00001 0.00000 0.00100 0.00086 -1.84553 D69 2.61669 -0.00004 0.00000 -0.00101 -0.00122 2.61547 D70 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 D71 1.25390 0.00002 0.00000 0.00198 0.00163 1.25553 D72 -1.86652 0.00005 0.00000 0.00208 0.00228 -1.86424 D73 -0.42823 -0.00004 0.00000 0.00029 -0.00013 -0.42836 D74 2.73453 -0.00002 0.00000 0.00039 0.00052 2.73505 D75 -3.08927 -0.00001 0.00000 0.00155 0.00110 -3.08817 D76 0.07349 0.00002 0.00000 0.00165 0.00175 0.07524 D77 -1.25390 -0.00002 0.00000 -0.00220 -0.00163 -1.25553 D78 1.86652 -0.00005 0.00000 -0.00225 -0.00228 1.86424 D79 3.08927 0.00001 0.00000 -0.00149 -0.00110 3.08817 D80 -0.07349 -0.00002 0.00000 -0.00153 -0.00175 -0.07524 D81 0.42823 0.00004 0.00000 -0.00045 0.00013 0.42836 D82 -2.73453 0.00002 0.00000 -0.00050 -0.00052 -2.73505 D83 0.12076 0.00003 0.00000 0.00259 0.00288 0.12364 D84 -3.03973 0.00001 0.00000 0.00255 0.00230 -3.03743 D85 -0.12076 -0.00003 0.00000 -0.00263 -0.00288 -0.12364 D86 3.03973 -0.00001 0.00000 -0.00254 -0.00230 3.03743 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.003434 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-1.244697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639940 2.369418 0.701743 2 6 0 -0.145914 1.433332 1.367219 3 6 0 -0.145914 1.433332 -1.367219 4 6 0 0.639940 2.369418 -0.701743 5 1 0 1.409027 2.919044 1.239804 6 1 0 1.409027 2.919044 -1.239804 7 6 0 -1.483736 1.035675 0.779185 8 1 0 -1.816231 0.075580 1.183446 9 1 0 -2.212994 1.772733 1.140299 10 6 0 -1.483736 1.035675 -0.779185 11 1 0 -1.816231 0.075580 -1.183446 12 1 0 -2.212994 1.772733 -1.140299 13 1 0 -0.039710 1.309021 -2.442278 14 1 0 -0.039710 1.309021 2.442278 15 6 0 1.097263 -0.370425 -0.698994 16 1 0 1.913522 -0.070558 -1.339670 17 6 0 1.097263 -0.370425 0.698994 18 1 0 1.913522 -0.070558 1.339670 19 6 0 0.195256 -1.457537 1.138558 20 6 0 0.195256 -1.457537 -1.138558 21 8 0 -0.069311 -1.852907 -2.242597 22 8 0 -0.069311 -1.852907 2.242597 23 8 0 -0.398187 -2.016048 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391648 0.000000 3 C 2.403004 2.734438 0.000000 4 C 1.403486 2.403004 1.391648 0.000000 5 H 1.087700 2.154394 3.379608 2.159441 0.000000 6 H 2.159441 3.379608 2.154394 1.087700 2.479607 7 C 2.508958 1.514491 2.560263 2.912391 3.482431 8 H 3.395071 2.160375 3.337565 3.853363 4.300087 9 H 2.947474 2.107014 3.267363 3.447954 3.800390 10 C 2.912391 2.560263 1.514491 2.508958 3.998934 11 H 3.853363 3.337565 2.160375 3.395071 4.935556 12 H 3.447954 3.267363 2.107014 2.947474 4.483074 13 H 3.386921 3.813004 1.087421 2.148448 4.271854 14 H 2.148448 1.087421 3.813004 3.386921 2.477288 15 C 3.110940 3.011356 2.290318 2.777750 3.831023 16 H 3.426786 3.718899 2.550239 2.825322 3.980693 17 C 2.777750 2.290318 3.011356 3.110940 3.348176 18 H 2.825322 2.550239 3.718899 3.426786 3.033514 19 C 3.877388 2.919899 3.840891 4.269665 4.542901 20 C 4.269665 3.840891 2.919899 3.877388 5.126822 21 O 5.196173 4.882214 3.401694 4.550308 6.089673 22 O 4.550308 3.401694 4.882214 5.196173 5.095350 23 O 4.560972 3.719026 3.719026 4.560972 5.399839 6 7 8 9 10 6 H 0.000000 7 C 3.998934 0.000000 8 H 4.935556 1.093509 0.000000 9 H 4.483074 1.097942 1.743448 0.000000 10 C 3.482431 1.558369 2.210035 2.181626 0.000000 11 H 4.300087 2.210035 2.366892 2.904745 1.093509 12 H 3.800390 2.181626 2.904745 2.280598 1.097942 13 H 2.477288 3.540868 4.221763 4.215810 2.219416 14 H 4.271854 2.219416 2.502411 2.575528 3.540868 15 C 3.348176 3.289937 3.497278 4.351314 2.940256 16 H 3.033514 4.153873 4.505389 5.155202 3.616526 17 C 3.831023 2.940256 2.986983 3.968083 3.289937 18 H 3.980693 3.616526 3.735883 4.523893 4.153873 19 C 5.126822 3.027254 2.529535 4.029184 3.565509 20 C 4.542901 3.565509 3.433400 4.628986 3.027254 21 O 5.095350 4.413125 4.302159 5.402281 3.533565 22 O 6.089673 3.533565 2.809376 4.353816 4.413125 23 O 5.399839 3.331450 2.790395 4.353007 3.331450 11 12 13 14 15 11 H 0.000000 12 H 1.743448 0.000000 13 H 2.502411 2.575528 0.000000 14 H 4.221763 4.215810 4.884556 0.000000 15 C 2.986983 3.968083 2.674376 3.739096 0.000000 16 H 3.735883 4.523893 2.633268 4.474538 1.080123 17 C 3.497278 4.351314 3.739096 2.674376 1.397987 18 H 4.505389 5.155202 4.474538 2.633268 2.216382 19 C 3.433400 4.628986 4.531164 3.067367 2.317763 20 C 2.529535 4.029184 3.067367 4.531164 1.479408 21 O 2.809376 4.353816 3.168366 5.652143 2.437491 22 O 4.302159 5.402281 5.652143 3.168366 3.494511 23 O 2.790395 4.353007 4.141173 4.141173 2.330888 16 17 18 19 20 16 H 0.000000 17 C 2.216382 0.000000 18 H 2.679340 1.080123 0.000000 19 C 3.319302 1.479408 2.217340 0.000000 20 C 2.217340 2.317763 3.319302 2.277117 0.000000 21 O 2.814902 3.494511 4.465539 3.414458 1.202171 22 O 4.465539 2.437491 2.814902 1.202171 3.414458 23 O 3.305094 2.330888 3.305094 1.400151 1.400151 21 22 23 21 O 0.000000 22 O 4.485194 0.000000 23 O 2.272447 2.272447 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700982 2.333169 0.701743 2 6 0 -0.100029 1.410020 1.367219 3 6 0 -0.100029 1.410020 -1.367219 4 6 0 0.700982 2.333169 -0.701743 5 1 0 1.478927 2.870183 1.239804 6 1 0 1.478927 2.870183 -1.239804 7 6 0 -1.444157 1.034226 0.779185 8 1 0 -1.792261 0.079680 1.183446 9 1 0 -2.161302 1.783076 1.140299 10 6 0 -1.444157 1.034226 -0.779185 11 1 0 -1.792261 0.079680 -1.183446 12 1 0 -2.161302 1.783076 -1.140299 13 1 0 0.004134 1.283994 -2.442278 14 1 0 0.004134 1.283994 2.442278 15 6 0 1.113575 -0.413766 -0.698994 16 1 0 1.934615 -0.127246 -1.339670 17 6 0 1.113575 -0.413766 0.698994 18 1 0 1.934615 -0.127246 1.339670 19 6 0 0.193964 -1.486028 1.138558 20 6 0 0.193964 -1.486028 -1.138558 21 8 0 -0.077013 -1.877032 -2.242597 22 8 0 -0.077013 -1.877032 2.242597 23 8 0 -0.408505 -2.034789 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958677 0.8578236 0.6607544 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1974956666 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.46D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ed ver\Ex iii) Exo 631 new ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000143 Ang= 0.02 deg. Initial guess 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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -612.679310657 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000041582 -0.000152055 -0.000035647 2 6 0.000117755 0.000067904 -0.000080925 3 6 0.000117755 0.000067904 0.000080925 4 6 -0.000041582 -0.000152055 0.000035647 5 1 -0.000021283 0.000022523 0.000002415 6 1 -0.000021283 0.000022523 -0.000002415 7 6 -0.000028587 0.000071159 0.000009174 8 1 0.000019187 -0.000009893 -0.000005951 9 1 -0.000009344 -0.000017072 0.000006931 10 6 -0.000028587 0.000071159 -0.000009174 11 1 0.000019187 -0.000009893 0.000005951 12 1 -0.000009344 -0.000017072 -0.000006931 13 1 0.000007400 -0.000009663 -0.000025251 14 1 0.000007400 -0.000009663 0.000025251 15 6 -0.000033294 0.000018830 -0.000013080 16 1 0.000001231 0.000015767 -0.000000994 17 6 -0.000033294 0.000018830 0.000013080 18 1 0.000001231 0.000015767 0.000000994 19 6 -0.000041912 0.000002370 0.000054569 20 6 -0.000041912 0.000002370 -0.000054569 21 8 0.000012122 0.000021412 0.000037523 22 8 0.000012122 0.000021412 -0.000037523 23 8 0.000036614 -0.000062561 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152055 RMS 0.000045383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137443 RMS 0.000021314 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03416 -0.00007 0.00163 0.00364 0.00787 Eigenvalues --- 0.01315 0.01360 0.01480 0.01559 0.01862 Eigenvalues --- 0.02236 0.02269 0.02314 0.02676 0.03125 Eigenvalues --- 0.03207 0.03958 0.03962 0.04070 0.04404 Eigenvalues --- 0.04441 0.04565 0.04622 0.05025 0.06370 Eigenvalues --- 0.07542 0.07677 0.07789 0.08580 0.08840 Eigenvalues --- 0.09586 0.09623 0.10769 0.11350 0.11938 Eigenvalues --- 0.13947 0.14798 0.18059 0.18631 0.23555 Eigenvalues --- 0.26269 0.28094 0.28628 0.29252 0.29582 Eigenvalues --- 0.30292 0.32974 0.33357 0.33642 0.33906 Eigenvalues --- 0.34138 0.34145 0.34841 0.35010 0.35582 Eigenvalues --- 0.35915 0.36121 0.36214 0.43641 0.46879 Eigenvalues --- 0.60653 0.93805 0.94885 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D67 D73 1 0.55158 0.55158 0.15576 -0.15576 0.13133 D81 D1 D29 D4 D30 1 -0.13133 0.12790 -0.12790 0.12536 -0.12536 RFO step: Lambda0=2.511552183D-08 Lambda=-7.25526252D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035559 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 9.83D-05 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62983 -0.00014 0.00000 -0.00046 -0.00046 2.62938 R2 2.65220 -0.00006 0.00000 0.00004 0.00005 2.65225 R3 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.86197 0.00000 0.00000 0.00008 0.00008 2.86205 R5 2.05493 0.00003 0.00000 0.00008 0.00007 2.05500 R6 4.32807 -0.00005 0.00000 0.00037 0.00034 4.32841 R7 2.62983 -0.00014 0.00000 -0.00045 -0.00046 2.62938 R8 2.86197 0.00000 0.00000 0.00008 0.00008 2.86205 R9 2.05493 0.00003 0.00000 0.00008 0.00007 2.05500 R10 4.32807 -0.00005 0.00000 0.00026 0.00034 4.32841 R11 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.06643 0.00000 0.00000 0.00002 0.00002 2.06645 R13 2.07481 0.00000 0.00000 -0.00002 -0.00002 2.07479 R14 2.94489 0.00000 0.00000 0.00002 0.00002 2.94491 R15 2.06643 0.00000 0.00000 0.00002 0.00002 2.06645 R16 2.07481 0.00000 0.00000 -0.00002 -0.00002 2.07479 R17 2.04114 0.00001 0.00000 0.00000 0.00000 2.04114 R18 2.64181 0.00000 0.00000 -0.00025 -0.00023 2.64158 R19 2.79568 0.00001 0.00000 0.00007 0.00006 2.79573 R20 2.04114 0.00001 0.00000 0.00000 0.00000 2.04114 R21 2.79568 0.00001 0.00000 0.00006 0.00006 2.79573 R22 2.27177 -0.00004 0.00000 -0.00005 -0.00005 2.27172 R23 2.64590 0.00002 0.00000 0.00005 0.00005 2.64595 R24 2.27177 -0.00004 0.00000 -0.00005 -0.00005 2.27172 R25 2.64590 0.00002 0.00000 0.00004 0.00005 2.64595 A1 2.06939 0.00002 0.00000 0.00010 0.00010 2.06949 A2 2.09743 -0.00001 0.00000 0.00010 0.00010 2.09752 A3 2.08826 -0.00001 0.00000 -0.00004 -0.00004 2.08822 A4 2.08262 -0.00001 0.00000 0.00008 0.00008 2.08270 A5 2.08806 0.00001 0.00000 0.00007 0.00008 2.08813 A6 1.65461 -0.00002 0.00000 -0.00017 -0.00017 1.65444 A7 2.02652 0.00000 0.00000 -0.00003 -0.00001 2.02651 A8 1.73089 0.00003 0.00000 -0.00015 -0.00015 1.73074 A9 1.71671 -0.00001 0.00000 0.00005 0.00000 1.71671 A10 2.08262 -0.00001 0.00000 0.00007 0.00008 2.08270 A11 2.08806 0.00001 0.00000 0.00007 0.00008 2.08813 A12 1.65461 -0.00002 0.00000 -0.00015 -0.00017 1.65444 A13 2.02652 0.00000 0.00000 -0.00003 -0.00001 2.02651 A14 1.73089 0.00003 0.00000 -0.00013 -0.00015 1.73074 A15 1.71671 -0.00001 0.00000 0.00004 0.00000 1.71671 A16 2.06939 0.00002 0.00000 0.00010 0.00010 2.06949 A17 2.08826 -0.00001 0.00000 -0.00004 -0.00004 2.08822 A18 2.09743 -0.00001 0.00000 0.00010 0.00010 2.09752 A19 1.93434 -0.00001 0.00000 -0.00023 -0.00023 1.93411 A20 1.85746 0.00002 0.00000 0.00021 0.00021 1.85767 A21 1.96955 -0.00002 0.00000 0.00000 0.00000 1.96955 A22 1.83989 0.00000 0.00000 0.00002 0.00002 1.83991 A23 1.94947 0.00001 0.00000 -0.00019 -0.00019 1.94929 A24 1.90594 0.00000 0.00000 0.00022 0.00021 1.90615 A25 1.96955 -0.00002 0.00000 0.00000 0.00000 1.96955 A26 1.93434 -0.00001 0.00000 -0.00023 -0.00023 1.93411 A27 1.85746 0.00002 0.00000 0.00021 0.00021 1.85767 A28 1.94947 0.00001 0.00000 -0.00019 -0.00019 1.94929 A29 1.90594 0.00000 0.00000 0.00022 0.00021 1.90615 A30 1.83989 0.00000 0.00000 0.00002 0.00002 1.83991 A31 1.58929 -0.00001 0.00000 -0.00068 -0.00068 1.58861 A32 1.86686 -0.00001 0.00000 0.00003 0.00001 1.86688 A33 1.73259 0.00002 0.00000 0.00049 0.00051 1.73309 A34 2.20576 0.00000 0.00000 0.00001 0.00002 2.20578 A35 2.08120 0.00000 0.00000 0.00007 0.00006 2.08126 A36 1.87247 0.00000 0.00000 0.00006 0.00006 1.87254 A37 1.86686 -0.00001 0.00000 0.00000 0.00001 1.86688 A38 1.58929 -0.00001 0.00000 -0.00068 -0.00068 1.58861 A39 1.73259 0.00002 0.00000 0.00049 0.00051 1.73309 A40 2.20576 0.00000 0.00000 0.00001 0.00002 2.20578 A41 1.87247 0.00000 0.00000 0.00007 0.00006 1.87254 A42 2.08120 0.00000 0.00000 0.00007 0.00006 2.08126 A43 2.27670 -0.00001 0.00000 -0.00004 -0.00004 2.27666 A44 1.88591 0.00000 0.00000 0.00000 0.00000 1.88592 A45 2.12037 0.00001 0.00000 0.00004 0.00004 2.12041 A46 2.27670 -0.00001 0.00000 -0.00004 -0.00004 2.27666 A47 1.88591 0.00000 0.00000 0.00000 0.00000 1.88592 A48 2.12037 0.00001 0.00000 0.00005 0.00004 2.12041 A49 1.89915 0.00000 0.00000 0.00004 0.00004 1.89919 D1 -0.62161 -0.00001 0.00000 0.00031 0.00032 -0.62130 D2 2.97013 -0.00001 0.00000 0.00001 -0.00003 2.97010 D3 1.18195 0.00001 0.00000 0.00005 0.00006 1.18201 D4 2.77327 -0.00002 0.00000 -0.00038 -0.00038 2.77290 D5 0.08183 -0.00002 0.00000 -0.00067 -0.00072 0.08111 D6 -1.70634 0.00000 0.00000 -0.00064 -0.00064 -1.70698 D7 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D8 -2.88966 -0.00002 0.00000 -0.00070 -0.00071 -2.89037 D9 2.88966 0.00002 0.00000 0.00069 0.00071 2.89037 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.78960 -0.00002 0.00000 -0.00076 -0.00076 2.78884 D12 -1.50176 -0.00001 0.00000 -0.00073 -0.00073 -1.50249 D13 0.58835 -0.00001 0.00000 -0.00033 -0.00033 0.58802 D14 -0.78672 -0.00001 0.00000 -0.00046 -0.00041 -0.78712 D15 1.20511 -0.00001 0.00000 -0.00043 -0.00038 1.20473 D16 -2.98797 0.00000 0.00000 -0.00003 0.00002 -2.98794 D17 1.02971 -0.00001 0.00000 -0.00049 -0.00049 1.02922 D18 3.02153 0.00000 0.00000 -0.00046 -0.00046 3.02107 D19 -1.17154 0.00000 0.00000 -0.00006 -0.00006 -1.17160 D20 -1.01534 0.00002 0.00000 0.00004 0.00004 -1.01529 D21 1.23172 0.00001 0.00000 -0.00022 -0.00021 1.23151 D22 -2.95927 0.00001 0.00000 -0.00023 -0.00023 -2.95949 D23 1.09230 0.00001 0.00000 0.00005 0.00006 1.09236 D24 -2.94383 0.00000 0.00000 -0.00021 -0.00020 -2.94403 D25 -0.85163 0.00000 0.00000 -0.00021 -0.00021 -0.85184 D26 -3.12588 0.00001 0.00000 0.00000 0.00000 -3.12588 D27 -0.87883 0.00000 0.00000 -0.00027 -0.00025 -0.87908 D28 1.21337 0.00000 0.00000 -0.00027 -0.00027 1.21311 D29 0.62161 0.00001 0.00000 -0.00028 -0.00032 0.62130 D30 -2.77327 0.00002 0.00000 0.00040 0.00038 -2.77290 D31 -2.97013 0.00001 0.00000 -0.00003 0.00003 -2.97010 D32 -0.08183 0.00002 0.00000 0.00065 0.00072 -0.08111 D33 -1.18195 -0.00001 0.00000 -0.00006 -0.00006 -1.18201 D34 1.70634 0.00000 0.00000 0.00062 0.00064 1.70698 D35 -0.58835 0.00001 0.00000 0.00029 0.00033 -0.58802 D36 -2.78960 0.00002 0.00000 0.00073 0.00076 -2.78884 D37 1.50176 0.00001 0.00000 0.00070 0.00073 1.50249 D38 2.98797 0.00000 0.00000 0.00002 -0.00002 2.98794 D39 0.78672 0.00001 0.00000 0.00046 0.00041 0.78712 D40 -1.20511 0.00001 0.00000 0.00043 0.00038 -1.20473 D41 1.17154 0.00000 0.00000 0.00005 0.00006 1.17160 D42 -1.02971 0.00001 0.00000 0.00049 0.00049 -1.02922 D43 -3.02153 0.00000 0.00000 0.00046 0.00046 -3.02107 D44 -1.23172 -0.00001 0.00000 0.00021 0.00021 -1.23151 D45 1.01534 -0.00002 0.00000 -0.00005 -0.00004 1.01529 D46 2.95927 -0.00001 0.00000 0.00022 0.00023 2.95949 D47 2.94383 0.00000 0.00000 0.00020 0.00020 2.94403 D48 -1.09230 -0.00001 0.00000 -0.00006 -0.00006 -1.09236 D49 0.85163 0.00000 0.00000 0.00021 0.00021 0.85184 D50 0.87883 0.00000 0.00000 0.00025 0.00025 0.87908 D51 3.12588 -0.00001 0.00000 -0.00001 0.00000 3.12588 D52 -1.21337 0.00000 0.00000 0.00026 0.00027 -1.21311 D53 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D54 2.19311 -0.00002 0.00000 -0.00044 -0.00046 2.19265 D55 -2.06195 -0.00001 0.00000 -0.00038 -0.00041 -2.06236 D56 -2.19311 0.00002 0.00000 0.00048 0.00046 -2.19265 D57 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D58 2.02813 0.00000 0.00000 0.00007 0.00005 2.02817 D59 2.06195 0.00001 0.00000 0.00043 0.00041 2.06236 D60 -2.02813 0.00000 0.00000 -0.00003 -0.00005 -2.02817 D61 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D63 -1.82218 0.00002 0.00000 0.00090 0.00089 -1.82129 D64 1.84553 0.00002 0.00000 0.00058 0.00060 1.84613 D65 1.82218 -0.00002 0.00000 -0.00088 -0.00089 1.82129 D66 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D67 -2.61547 0.00000 0.00000 -0.00030 -0.00029 -2.61576 D68 -1.84553 -0.00002 0.00000 -0.00058 -0.00060 -1.84613 D69 2.61547 0.00000 0.00000 0.00031 0.00029 2.61576 D70 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D71 1.25553 0.00000 0.00000 -0.00066 -0.00070 1.25484 D72 -1.86424 -0.00002 0.00000 -0.00098 -0.00095 -1.86520 D73 -0.42836 0.00000 0.00000 -0.00017 -0.00021 -0.42857 D74 2.73505 -0.00001 0.00000 -0.00048 -0.00047 2.73458 D75 -3.08817 0.00000 0.00000 -0.00042 -0.00046 -3.08863 D76 0.07524 -0.00001 0.00000 -0.00073 -0.00072 0.07452 D77 -1.25553 0.00000 0.00000 0.00064 0.00070 -1.25484 D78 1.86424 0.00002 0.00000 0.00096 0.00095 1.86520 D79 3.08817 0.00000 0.00000 0.00042 0.00046 3.08863 D80 -0.07524 0.00001 0.00000 0.00074 0.00072 -0.07452 D81 0.42836 0.00000 0.00000 0.00015 0.00021 0.42857 D82 -2.73505 0.00001 0.00000 0.00047 0.00047 -2.73458 D83 0.12364 -0.00002 0.00000 -0.00121 -0.00118 0.12245 D84 -3.03743 -0.00001 0.00000 -0.00093 -0.00096 -3.03838 D85 -0.12364 0.00002 0.00000 0.00121 0.00118 -0.12245 D86 3.03743 0.00001 0.00000 0.00093 0.00096 3.03838 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002561 0.001800 NO RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-2.727617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640151 2.369199 0.701756 2 6 0 -0.145893 1.433637 1.367242 3 6 0 -0.145893 1.433637 -1.367242 4 6 0 0.640151 2.369199 -0.701756 5 1 0 1.409081 2.919079 1.239779 6 1 0 1.409081 2.919079 -1.239779 7 6 0 -1.483778 1.036068 0.779189 8 1 0 -1.815934 0.075766 1.183265 9 1 0 -2.213221 1.772821 1.140521 10 6 0 -1.483778 1.036068 -0.779189 11 1 0 -1.815934 0.075766 -1.183265 12 1 0 -2.213221 1.772821 -1.140521 13 1 0 -0.039704 1.309287 -2.442335 14 1 0 -0.039704 1.309287 2.442335 15 6 0 1.096939 -0.370552 -0.698932 16 1 0 1.912993 -0.070159 -1.339622 17 6 0 1.096939 -0.370552 0.698932 18 1 0 1.912993 -0.070159 1.339622 19 6 0 0.195320 -1.457987 1.138595 20 6 0 0.195320 -1.457987 -1.138595 21 8 0 -0.069350 -1.853085 -2.242678 22 8 0 -0.069350 -1.853085 2.242678 23 8 0 -0.397261 -2.017403 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391406 0.000000 3 C 2.402892 2.734483 0.000000 4 C 1.403512 2.402892 1.391406 0.000000 5 H 1.087699 2.154235 3.379502 2.159439 0.000000 6 H 2.159439 3.379502 2.154235 1.087699 2.479557 7 C 2.508846 1.514531 2.560305 2.912303 3.482313 8 H 3.394707 2.160254 3.337355 3.852985 4.299807 9 H 2.947866 2.107200 3.267685 3.448388 3.800636 10 C 2.912303 2.560305 1.514531 2.508846 3.998824 11 H 3.852985 3.337355 2.160254 3.394707 4.935209 12 H 3.448388 3.267685 2.107200 2.947866 4.483392 13 H 3.386875 3.813085 1.087459 2.148309 4.271811 14 H 2.148309 1.087459 3.813085 3.386875 2.477206 15 C 3.110758 3.011445 2.290495 2.777571 3.831149 16 H 3.426050 3.718538 2.549741 2.824441 3.980299 17 C 2.777571 2.290495 3.011445 3.110758 3.348376 18 H 2.824441 2.549741 3.718538 3.426050 3.033058 19 C 3.877635 2.920650 3.841502 4.269908 4.543364 20 C 4.269908 3.841502 2.920650 3.877635 5.127239 21 O 5.196226 4.882615 3.402175 4.550331 6.089894 22 O 4.550331 3.402175 4.882615 5.196226 5.095598 23 O 4.561904 3.720513 3.720513 4.561904 5.400813 6 7 8 9 10 6 H 0.000000 7 C 3.998824 0.000000 8 H 4.935209 1.093519 0.000000 9 H 4.483392 1.097931 1.743462 0.000000 10 C 3.482313 1.558378 2.209917 2.181783 0.000000 11 H 4.299807 2.209917 2.366531 2.904792 1.093519 12 H 3.800636 2.181783 2.904792 2.281042 1.097931 13 H 2.477206 3.540935 4.221558 4.216148 2.219472 14 H 4.271811 2.219472 2.502364 2.575609 3.540935 15 C 3.348376 3.289912 3.496669 4.351413 2.940259 16 H 3.033058 4.153451 4.504570 5.154932 3.616059 17 C 3.831149 2.940259 2.986404 3.968149 3.289912 18 H 3.980299 3.616059 3.735056 4.523479 4.153451 19 C 5.127239 3.028011 2.529730 4.029788 3.566171 20 C 4.543364 3.566171 3.433449 4.629639 3.028011 21 O 5.095598 4.413558 4.302106 5.402723 3.534065 22 O 6.089894 3.534065 2.809516 4.354093 4.413558 23 O 5.400813 3.333368 2.791793 4.354802 3.333368 11 12 13 14 15 11 H 0.000000 12 H 1.743462 0.000000 13 H 2.502364 2.575609 0.000000 14 H 4.221558 4.216148 4.884671 0.000000 15 C 2.986404 3.968149 2.674560 3.739167 0.000000 16 H 3.735056 4.523479 2.632845 4.474271 1.080123 17 C 3.496669 4.351413 3.739167 2.674560 1.397863 18 H 4.504570 5.154932 4.474271 2.632845 2.216277 19 C 3.433449 4.629639 4.531678 3.068025 2.317744 20 C 2.529730 4.029788 3.068025 4.531678 1.479437 21 O 2.809516 4.354093 3.168807 5.652507 2.437476 22 O 4.302106 5.402723 5.652507 3.168807 3.494453 23 O 2.791793 4.354802 4.142429 4.142429 2.330935 16 17 18 19 20 16 H 0.000000 17 C 2.216277 0.000000 18 H 2.679244 1.080123 0.000000 19 C 3.319342 1.479437 2.217404 0.000000 20 C 2.217404 2.317744 3.319342 2.277191 0.000000 21 O 2.814964 3.494453 4.465578 3.414552 1.202145 22 O 4.465578 2.437476 2.814964 1.202145 3.414552 23 O 3.305091 2.330935 3.305091 1.400178 1.400178 21 22 23 21 O 0.000000 22 O 4.485357 0.000000 23 O 2.272473 2.272473 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701324 2.333028 0.701756 2 6 0 -0.099942 1.410471 1.367242 3 6 0 -0.099942 1.410471 -1.367242 4 6 0 0.701324 2.333028 -0.701756 5 1 0 1.479160 2.870237 1.239779 6 1 0 1.479160 2.870237 -1.239779 7 6 0 -1.444162 1.034874 0.779189 8 1 0 -1.792006 0.080143 1.183265 9 1 0 -2.161436 1.783479 1.140521 10 6 0 -1.444162 1.034874 -0.779189 11 1 0 -1.792006 0.080143 -1.183265 12 1 0 -2.161436 1.783479 -1.140521 13 1 0 0.004195 1.284397 -2.442335 14 1 0 0.004195 1.284397 2.442335 15 6 0 1.113163 -0.413839 -0.698932 16 1 0 1.934030 -0.126856 -1.339622 17 6 0 1.113163 -0.413839 0.698932 18 1 0 1.934030 -0.126856 1.339622 19 6 0 0.193849 -1.486356 1.138595 20 6 0 0.193849 -1.486356 -1.138595 21 8 0 -0.077258 -1.877065 -2.242678 22 8 0 -0.077258 -1.877065 2.242678 23 8 0 -0.407818 -2.035988 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958939 0.8576261 0.6606050 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1652721266 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.46D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ed ver\Ex iii) Exo 631 new ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000039 Ang= 0.00 deg. Initial guess 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") (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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -612.679310956 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000009734 -0.000008856 -0.000062075 2 6 0.000000826 -0.000000378 0.000008422 3 6 0.000000826 -0.000000378 -0.000008422 4 6 0.000009734 -0.000008856 0.000062075 5 1 -0.000001874 0.000001455 0.000002025 6 1 -0.000001874 0.000001455 -0.000002025 7 6 0.000002308 0.000012927 0.000000953 8 1 0.000000530 -0.000000612 -0.000000283 9 1 -0.000002395 -0.000002708 0.000001218 10 6 0.000002308 0.000012927 -0.000000953 11 1 0.000000530 -0.000000612 0.000000283 12 1 -0.000002395 -0.000002708 -0.000001218 13 1 0.000001136 -0.000003111 -0.000002378 14 1 0.000001136 -0.000003111 0.000002378 15 6 0.000000744 -0.000003727 -0.000044152 16 1 -0.000002787 -0.000000812 -0.000001616 17 6 0.000000744 -0.000003727 0.000044152 18 1 -0.000002787 -0.000000812 0.000001616 19 6 -0.000007433 0.000002540 -0.000000183 20 6 -0.000007433 0.000002540 0.000000183 21 8 -0.000000446 0.000005328 0.000007946 22 8 -0.000000446 0.000005328 -0.000007946 23 8 -0.000000688 -0.000004090 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062075 RMS 0.000013673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040872 RMS 0.000005045 Search for a saddle point. Step number 9 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03196 -0.00007 0.00163 0.00364 0.00765 Eigenvalues --- 0.01360 0.01366 0.01435 0.01480 0.01862 Eigenvalues --- 0.02218 0.02314 0.02349 0.02676 0.03088 Eigenvalues --- 0.03207 0.03957 0.03975 0.04070 0.04394 Eigenvalues --- 0.04404 0.04580 0.04622 0.05012 0.06341 Eigenvalues --- 0.07542 0.07672 0.07789 0.08587 0.08840 Eigenvalues --- 0.09594 0.09629 0.10766 0.11389 0.11938 Eigenvalues --- 0.13948 0.14798 0.18059 0.18618 0.23559 Eigenvalues --- 0.26277 0.28096 0.28628 0.29342 0.29728 Eigenvalues --- 0.30292 0.32974 0.33376 0.33715 0.33906 Eigenvalues --- 0.34138 0.34145 0.34851 0.35010 0.35622 Eigenvalues --- 0.35916 0.36156 0.36214 0.43640 0.46789 Eigenvalues --- 0.60645 0.93805 0.94881 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 D73 1 0.53871 0.53871 -0.15915 0.15915 0.14442 D81 D74 D82 D4 D30 1 -0.14442 0.14050 -0.14050 0.13084 -0.13084 RFO step: Lambda0=2.241875758D-09 Lambda=-7.25521622D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015942 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.21D-03 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62938 0.00001 0.00000 -0.00004 -0.00004 2.62934 R2 2.65225 -0.00004 0.00000 -0.00009 0.00004 2.65229 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05546 R4 2.86205 0.00000 0.00000 -0.00003 -0.00003 2.86202 R5 2.05500 0.00000 0.00000 0.00001 -0.00010 2.05490 R6 4.32841 -0.00001 0.00000 0.00084 0.00037 4.32878 R7 2.62938 0.00001 0.00000 0.00005 -0.00004 2.62934 R8 2.86205 0.00000 0.00000 0.00003 -0.00003 2.86202 R9 2.05500 0.00000 0.00000 0.00001 -0.00010 2.05490 R10 4.32841 -0.00001 0.00000 -0.00060 0.00037 4.32878 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05546 R12 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R13 2.07479 0.00000 0.00000 0.00001 0.00001 2.07479 R14 2.94491 0.00000 0.00000 0.00001 0.00000 2.94491 R15 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R16 2.07479 0.00000 0.00000 -0.00001 0.00001 2.07479 R17 2.04114 0.00000 0.00000 0.00000 0.00000 2.04114 R18 2.64158 0.00003 0.00000 0.00005 0.00021 2.64179 R19 2.79573 -0.00001 0.00000 0.00004 -0.00011 2.79563 R20 2.04114 0.00000 0.00000 -0.00001 0.00000 2.04114 R21 2.79573 -0.00001 0.00000 -0.00005 -0.00011 2.79563 R22 2.27172 -0.00001 0.00000 -0.00001 0.00005 2.27177 R23 2.64595 0.00000 0.00000 0.00004 0.00003 2.64598 R24 2.27172 -0.00001 0.00000 -0.00001 0.00005 2.27177 R25 2.64595 0.00000 0.00000 -0.00008 0.00003 2.64598 A1 2.06949 0.00001 0.00000 0.00004 0.00007 2.06956 A2 2.09752 0.00000 0.00000 -0.00003 -0.00003 2.09750 A3 2.08822 0.00000 0.00000 0.00004 0.00004 2.08827 A4 2.08270 0.00000 0.00000 0.00007 0.00007 2.08277 A5 2.08813 0.00001 0.00000 0.00004 0.00012 2.08825 A6 1.65444 0.00000 0.00000 -0.00017 -0.00014 1.65430 A7 2.02651 0.00000 0.00000 0.00001 0.00019 2.02670 A8 1.73074 0.00000 0.00000 -0.00017 -0.00020 1.73054 A9 1.71671 0.00000 0.00000 0.00005 -0.00054 1.71618 A10 2.08270 0.00000 0.00000 -0.00007 0.00007 2.08277 A11 2.08813 0.00001 0.00000 0.00001 0.00012 2.08825 A12 1.65444 0.00000 0.00000 0.00009 -0.00014 1.65430 A13 2.02651 0.00000 0.00000 0.00000 0.00019 2.02670 A14 1.73074 0.00000 0.00000 0.00010 -0.00020 1.73054 A15 1.71671 0.00000 0.00000 -0.00006 -0.00054 1.71618 A16 2.06949 0.00001 0.00000 0.00003 0.00007 2.06956 A17 2.08822 0.00000 0.00000 0.00003 0.00004 2.08827 A18 2.09752 0.00000 0.00000 -0.00002 -0.00003 2.09750 A19 1.93411 0.00000 0.00000 -0.00004 -0.00004 1.93407 A20 1.85767 0.00000 0.00000 0.00005 0.00005 1.85773 A21 1.96955 0.00000 0.00000 0.00002 0.00007 1.96962 A22 1.83991 0.00000 0.00000 -0.00004 -0.00004 1.83987 A23 1.94929 0.00000 0.00000 -0.00003 -0.00004 1.94925 A24 1.90615 0.00000 0.00000 0.00003 0.00000 1.90615 A25 1.96955 0.00000 0.00000 0.00000 0.00007 1.96962 A26 1.93411 0.00000 0.00000 -0.00004 -0.00004 1.93407 A27 1.85767 0.00000 0.00000 0.00007 0.00005 1.85773 A28 1.94929 0.00000 0.00000 -0.00007 -0.00004 1.94925 A29 1.90615 0.00000 0.00000 0.00005 0.00000 1.90615 A30 1.83991 0.00000 0.00000 -0.00001 -0.00004 1.83987 A31 1.58861 0.00000 0.00000 -0.00003 -0.00002 1.58859 A32 1.86688 0.00000 0.00000 0.00016 -0.00001 1.86687 A33 1.73309 0.00000 0.00000 -0.00008 0.00008 1.73317 A34 2.20578 0.00000 0.00000 0.00002 0.00011 2.20589 A35 2.08126 0.00000 0.00000 -0.00001 -0.00010 2.08116 A36 1.87254 0.00000 0.00000 -0.00004 -0.00004 1.87250 A37 1.86688 0.00000 0.00000 -0.00017 -0.00001 1.86687 A38 1.58861 0.00000 0.00000 0.00004 -0.00002 1.58859 A39 1.73309 0.00000 0.00000 -0.00012 0.00008 1.73317 A40 2.20578 0.00000 0.00000 0.00005 0.00011 2.20589 A41 1.87254 0.00000 0.00000 0.00001 -0.00004 1.87250 A42 2.08126 0.00000 0.00000 0.00007 -0.00010 2.08116 A43 2.27666 0.00000 0.00000 0.00002 0.00002 2.27668 A44 1.88592 0.00000 0.00000 0.00002 0.00006 1.88597 A45 2.12041 0.00000 0.00000 -0.00003 -0.00009 2.12032 A46 2.27666 0.00000 0.00000 -0.00006 0.00002 2.27668 A47 1.88592 0.00000 0.00000 0.00004 0.00006 1.88597 A48 2.12041 0.00000 0.00000 0.00002 -0.00009 2.12032 A49 1.89919 0.00000 0.00000 0.00000 -0.00007 1.89912 D1 -0.62130 0.00000 0.00000 0.00024 0.00038 -0.62092 D2 2.97010 0.00000 0.00000 -0.00008 -0.00061 2.96949 D3 1.18201 0.00000 0.00000 -0.00005 0.00008 1.18209 D4 2.77290 0.00000 0.00000 -0.00001 -0.00001 2.77289 D5 0.08111 0.00000 0.00000 -0.00033 -0.00100 0.08011 D6 -1.70698 0.00000 0.00000 -0.00030 -0.00031 -1.70729 D7 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D8 -2.89037 0.00000 0.00000 -0.00028 -0.00038 -2.89074 D9 2.89037 0.00000 0.00000 0.00012 0.00038 2.89074 D10 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 D11 2.78884 0.00000 0.00000 -0.00039 -0.00039 2.78845 D12 -1.50249 0.00000 0.00000 -0.00043 -0.00043 -1.50292 D13 0.58802 0.00000 0.00000 -0.00034 -0.00036 0.58766 D14 -0.78712 0.00000 0.00000 -0.00008 0.00054 -0.78658 D15 1.20473 0.00000 0.00000 -0.00011 0.00051 1.20524 D16 -2.98794 0.00000 0.00000 -0.00002 0.00058 -2.98736 D17 1.02922 0.00000 0.00000 -0.00011 -0.00013 1.02909 D18 3.02107 0.00000 0.00000 -0.00014 -0.00016 3.02091 D19 -1.17160 0.00000 0.00000 -0.00006 -0.00009 -1.17170 D20 -1.01529 0.00000 0.00000 -0.00005 0.00001 -1.01528 D21 1.23151 0.00001 0.00000 -0.00003 0.00012 1.23163 D22 -2.95949 0.00001 0.00000 0.00004 0.00003 -2.95947 D23 1.09236 0.00000 0.00000 -0.00005 0.00002 1.09237 D24 -2.94403 0.00000 0.00000 -0.00002 0.00012 -2.94390 D25 -0.85184 0.00000 0.00000 0.00004 0.00003 -0.85181 D26 -3.12588 0.00000 0.00000 -0.00007 0.00003 -3.12585 D27 -0.87908 0.00000 0.00000 -0.00004 0.00013 -0.87894 D28 1.21311 0.00000 0.00000 0.00002 0.00004 1.21315 D29 0.62130 0.00000 0.00000 0.00007 -0.00038 0.62092 D30 -2.77290 0.00000 0.00000 0.00024 0.00001 -2.77289 D31 -2.97010 0.00000 0.00000 -0.00008 0.00061 -2.96949 D32 -0.08111 0.00000 0.00000 0.00009 0.00100 -0.08011 D33 -1.18201 0.00000 0.00000 -0.00009 -0.00008 -1.18209 D34 1.70698 0.00000 0.00000 0.00008 0.00031 1.70729 D35 -0.58802 0.00000 0.00000 -0.00016 0.00036 -0.58766 D36 -2.78884 0.00000 0.00000 -0.00005 0.00039 -2.78845 D37 1.50249 0.00000 0.00000 -0.00005 0.00043 1.50292 D38 2.98794 0.00000 0.00000 -0.00003 -0.00058 2.98736 D39 0.78712 0.00000 0.00000 0.00009 -0.00054 0.78658 D40 -1.20473 0.00000 0.00000 0.00009 -0.00051 -1.20524 D41 1.17160 0.00000 0.00000 -0.00002 0.00009 1.17170 D42 -1.02922 0.00000 0.00000 0.00010 0.00013 -1.02909 D43 -3.02107 0.00000 0.00000 0.00010 0.00016 -3.02091 D44 -1.23151 -0.00001 0.00000 -0.00014 -0.00012 -1.23163 D45 1.01529 0.00000 0.00000 -0.00009 -0.00001 1.01528 D46 2.95949 -0.00001 0.00000 -0.00012 -0.00003 2.95947 D47 2.94403 0.00000 0.00000 -0.00011 -0.00012 2.94390 D48 -1.09236 0.00000 0.00000 -0.00006 -0.00002 -1.09237 D49 0.85184 0.00000 0.00000 -0.00009 -0.00003 0.85181 D50 0.87908 0.00000 0.00000 -0.00012 -0.00013 0.87894 D51 3.12588 0.00000 0.00000 -0.00007 -0.00003 3.12585 D52 -1.21311 0.00000 0.00000 -0.00010 -0.00004 -1.21315 D53 0.00000 0.00000 0.00000 0.00030 0.00000 0.00000 D54 2.19265 0.00000 0.00000 0.00020 -0.00003 2.19262 D55 -2.06236 0.00000 0.00000 0.00018 -0.00011 -2.06246 D56 -2.19265 0.00000 0.00000 0.00036 0.00003 -2.19262 D57 0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 D58 2.02817 0.00000 0.00000 0.00024 -0.00007 2.02810 D59 2.06236 0.00000 0.00000 0.00040 0.00011 2.06246 D60 -2.02817 0.00000 0.00000 0.00030 0.00007 -2.02810 D61 0.00000 0.00000 0.00000 0.00028 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00007 0.00000 0.00000 D63 -1.82129 0.00000 0.00000 0.00014 -0.00002 -1.82131 D64 1.84613 0.00000 0.00000 -0.00013 0.00007 1.84620 D65 1.82129 0.00000 0.00000 0.00018 0.00002 1.82131 D66 0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 D67 -2.61576 0.00000 0.00000 -0.00003 0.00009 -2.61567 D68 -1.84613 0.00000 0.00000 0.00012 -0.00007 -1.84620 D69 2.61576 0.00000 0.00000 0.00018 -0.00009 2.61567 D70 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00000 D71 1.25484 0.00000 0.00000 -0.00021 -0.00066 1.25418 D72 -1.86520 0.00000 0.00000 -0.00014 0.00011 -1.86508 D73 -0.42857 0.00000 0.00000 -0.00012 -0.00066 -0.42923 D74 2.73458 0.00000 0.00000 -0.00006 0.00011 2.73469 D75 -3.08863 0.00000 0.00000 -0.00008 -0.00065 -3.08928 D76 0.07452 0.00000 0.00000 -0.00001 0.00012 0.07465 D77 -1.25484 0.00000 0.00000 -0.00008 0.00066 -1.25418 D78 1.86520 0.00000 0.00000 -0.00007 -0.00011 1.86508 D79 3.08863 0.00000 0.00000 0.00015 0.00065 3.08928 D80 -0.07452 0.00000 0.00000 0.00016 -0.00012 -0.07465 D81 0.42857 0.00000 0.00000 -0.00009 0.00066 0.42923 D82 -2.73458 0.00000 0.00000 -0.00008 -0.00011 -2.73469 D83 0.12245 0.00000 0.00000 -0.00017 0.00020 0.12265 D84 -3.03838 0.00000 0.00000 -0.00016 -0.00049 -3.03887 D85 -0.12245 0.00000 0.00000 0.00012 -0.00020 -0.12265 D86 3.03838 0.00000 0.00000 0.00018 0.00049 3.03887 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy= 1.343167D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4035 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5145 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0935 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0979 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5584 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0801 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3979 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4794 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4794 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2021 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4002 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4002 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5733 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1793 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6462 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.3299 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.6412 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.7924 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.1104 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.1639 -DE/DX = 0.0 ! ! A9 A(14,2,17) 98.3605 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.3299 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.6412 -DE/DX = 0.0 ! ! A12 A(4,3,15) 94.7924 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.1104 -DE/DX = 0.0 ! ! A14 A(10,3,15) 99.1639 -DE/DX = 0.0 ! ! A15 A(13,3,15) 98.3605 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5733 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6462 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1793 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.8162 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.4369 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8471 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.4189 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.686 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2143 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8471 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.8162 -DE/DX = 0.0 ! ! A27 A(3,10,12) 106.4369 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.686 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.2143 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.4189 -DE/DX = 0.0 ! ! A31 A(3,15,16) 91.0207 -DE/DX = 0.0 ! ! A32 A(3,15,17) 106.9643 -DE/DX = 0.0 ! ! A33 A(3,15,20) 99.2988 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.3819 -DE/DX = 0.0 ! ! A35 A(16,15,20) 119.2474 -DE/DX = 0.0 ! ! A36 A(17,15,20) 107.2885 -DE/DX = 0.0 ! ! A37 A(2,17,15) 106.9643 -DE/DX = 0.0 ! ! A38 A(2,17,18) 91.0207 -DE/DX = 0.0 ! ! A39 A(2,17,19) 99.2988 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.3819 -DE/DX = 0.0 ! ! A41 A(15,17,19) 107.2885 -DE/DX = 0.0 ! ! A42 A(18,17,19) 119.2474 -DE/DX = 0.0 ! ! A43 A(17,19,22) 130.4432 -DE/DX = 0.0 ! ! A44 A(17,19,23) 108.055 -DE/DX = 0.0 ! ! A45 A(22,19,23) 121.4905 -DE/DX = 0.0 ! ! A46 A(15,20,21) 130.4432 -DE/DX = 0.0 ! ! A47 A(15,20,23) 108.055 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.4905 -DE/DX = 0.0 ! ! A49 A(19,23,20) 108.8154 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.5977 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 170.1742 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 67.7242 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 158.8753 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 4.6472 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -97.8028 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.6059 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.6059 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 159.7888 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -86.0866 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 33.6911 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.0988 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.0258 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -171.1965 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 58.9699 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.0945 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -67.1278 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -58.1721 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 70.5602 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -169.5665 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 62.5874 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -168.6803 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) -48.8071 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -179.0996 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -50.3674 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) 69.5059 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 35.5977 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -158.8753 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -170.1742 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -4.6472 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -67.7242 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 97.8028 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -33.6911 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -159.7888 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 86.0866 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 171.1965 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.0988 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.0258 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 67.1278 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -58.9699 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -173.0945 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -70.5602 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 58.1721 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) 169.5665 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 168.6803 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -62.5874 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) 48.8071 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 50.3674 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 179.0996 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) -69.5059 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 125.6298 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -118.1644 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -125.6298 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2058 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 118.1644 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2058 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -104.3525 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 105.7757 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 104.3525 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -149.8719 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -105.7757 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 149.8719 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 71.8968 -DE/DX = 0.0 ! ! D72 D(3,15,20,23) -106.8679 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -24.5553 -DE/DX = 0.0 ! ! D74 D(16,15,20,23) 156.6799 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -176.9654 -DE/DX = 0.0 ! ! D76 D(17,15,20,23) 4.2699 -DE/DX = 0.0 ! ! D77 D(2,17,19,22) -71.8968 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) 106.8679 -DE/DX = 0.0 ! ! D79 D(15,17,19,22) 176.9654 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -4.2699 -DE/DX = 0.0 ! ! D81 D(18,17,19,22) 24.5553 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) -156.6799 -DE/DX = 0.0 ! ! D83 D(17,19,23,20) 7.016 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -174.0864 -DE/DX = 0.0 ! ! D85 D(15,20,23,19) -7.016 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) 174.0864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640151 2.369199 0.701756 2 6 0 -0.145893 1.433637 1.367242 3 6 0 -0.145893 1.433637 -1.367242 4 6 0 0.640151 2.369199 -0.701756 5 1 0 1.409081 2.919079 1.239779 6 1 0 1.409081 2.919079 -1.239779 7 6 0 -1.483778 1.036068 0.779189 8 1 0 -1.815934 0.075766 1.183265 9 1 0 -2.213221 1.772821 1.140521 10 6 0 -1.483778 1.036068 -0.779189 11 1 0 -1.815934 0.075766 -1.183265 12 1 0 -2.213221 1.772821 -1.140521 13 1 0 -0.039704 1.309287 -2.442335 14 1 0 -0.039704 1.309287 2.442335 15 6 0 1.096939 -0.370552 -0.698932 16 1 0 1.912993 -0.070159 -1.339622 17 6 0 1.096939 -0.370552 0.698932 18 1 0 1.912993 -0.070159 1.339622 19 6 0 0.195320 -1.457987 1.138595 20 6 0 0.195320 -1.457987 -1.138595 21 8 0 -0.069350 -1.853085 -2.242678 22 8 0 -0.069350 -1.853085 2.242678 23 8 0 -0.397261 -2.017403 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391406 0.000000 3 C 2.402892 2.734483 0.000000 4 C 1.403512 2.402892 1.391406 0.000000 5 H 1.087699 2.154235 3.379502 2.159439 0.000000 6 H 2.159439 3.379502 2.154235 1.087699 2.479557 7 C 2.508846 1.514531 2.560305 2.912303 3.482313 8 H 3.394707 2.160254 3.337355 3.852985 4.299807 9 H 2.947866 2.107200 3.267685 3.448388 3.800636 10 C 2.912303 2.560305 1.514531 2.508846 3.998824 11 H 3.852985 3.337355 2.160254 3.394707 4.935209 12 H 3.448388 3.267685 2.107200 2.947866 4.483392 13 H 3.386875 3.813085 1.087459 2.148309 4.271811 14 H 2.148309 1.087459 3.813085 3.386875 2.477206 15 C 3.110758 3.011445 2.290495 2.777571 3.831149 16 H 3.426050 3.718538 2.549741 2.824441 3.980299 17 C 2.777571 2.290495 3.011445 3.110758 3.348376 18 H 2.824441 2.549741 3.718538 3.426050 3.033058 19 C 3.877635 2.920650 3.841502 4.269908 4.543364 20 C 4.269908 3.841502 2.920650 3.877635 5.127239 21 O 5.196226 4.882615 3.402175 4.550331 6.089894 22 O 4.550331 3.402175 4.882615 5.196226 5.095598 23 O 4.561904 3.720513 3.720513 4.561904 5.400813 6 7 8 9 10 6 H 0.000000 7 C 3.998824 0.000000 8 H 4.935209 1.093519 0.000000 9 H 4.483392 1.097931 1.743462 0.000000 10 C 3.482313 1.558378 2.209917 2.181783 0.000000 11 H 4.299807 2.209917 2.366531 2.904792 1.093519 12 H 3.800636 2.181783 2.904792 2.281042 1.097931 13 H 2.477206 3.540935 4.221558 4.216148 2.219472 14 H 4.271811 2.219472 2.502364 2.575609 3.540935 15 C 3.348376 3.289912 3.496669 4.351413 2.940259 16 H 3.033058 4.153451 4.504570 5.154932 3.616059 17 C 3.831149 2.940259 2.986404 3.968149 3.289912 18 H 3.980299 3.616059 3.735056 4.523479 4.153451 19 C 5.127239 3.028011 2.529730 4.029788 3.566171 20 C 4.543364 3.566171 3.433449 4.629639 3.028011 21 O 5.095598 4.413558 4.302106 5.402723 3.534065 22 O 6.089894 3.534065 2.809516 4.354093 4.413558 23 O 5.400813 3.333368 2.791793 4.354802 3.333368 11 12 13 14 15 11 H 0.000000 12 H 1.743462 0.000000 13 H 2.502364 2.575609 0.000000 14 H 4.221558 4.216148 4.884671 0.000000 15 C 2.986404 3.968149 2.674560 3.739167 0.000000 16 H 3.735056 4.523479 2.632845 4.474271 1.080123 17 C 3.496669 4.351413 3.739167 2.674560 1.397863 18 H 4.504570 5.154932 4.474271 2.632845 2.216277 19 C 3.433449 4.629639 4.531678 3.068025 2.317744 20 C 2.529730 4.029788 3.068025 4.531678 1.479437 21 O 2.809516 4.354093 3.168807 5.652507 2.437476 22 O 4.302106 5.402723 5.652507 3.168807 3.494453 23 O 2.791793 4.354802 4.142429 4.142429 2.330935 16 17 18 19 20 16 H 0.000000 17 C 2.216277 0.000000 18 H 2.679244 1.080123 0.000000 19 C 3.319342 1.479437 2.217404 0.000000 20 C 2.217404 2.317744 3.319342 2.277191 0.000000 21 O 2.814964 3.494453 4.465578 3.414552 1.202145 22 O 4.465578 2.437476 2.814964 1.202145 3.414552 23 O 3.305091 2.330935 3.305091 1.400178 1.400178 21 22 23 21 O 0.000000 22 O 4.485357 0.000000 23 O 2.272473 2.272473 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701324 2.333028 0.701756 2 6 0 -0.099942 1.410471 1.367242 3 6 0 -0.099942 1.410471 -1.367242 4 6 0 0.701324 2.333028 -0.701756 5 1 0 1.479160 2.870237 1.239779 6 1 0 1.479160 2.870237 -1.239779 7 6 0 -1.444162 1.034874 0.779189 8 1 0 -1.792006 0.080143 1.183265 9 1 0 -2.161436 1.783479 1.140521 10 6 0 -1.444162 1.034874 -0.779189 11 1 0 -1.792006 0.080143 -1.183265 12 1 0 -2.161436 1.783479 -1.140521 13 1 0 0.004195 1.284397 -2.442335 14 1 0 0.004195 1.284397 2.442335 15 6 0 1.113163 -0.413839 -0.698932 16 1 0 1.934030 -0.126856 -1.339622 17 6 0 1.113163 -0.413839 0.698932 18 1 0 1.934030 -0.126856 1.339622 19 6 0 0.193849 -1.486356 1.138595 20 6 0 0.193849 -1.486356 -1.138595 21 8 0 -0.077258 -1.877065 -2.242678 22 8 0 -0.077258 -1.877065 2.242678 23 8 0 -0.407818 -2.035988 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958939 0.8576261 0.6606050 ********************************************************************** 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") (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') (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 -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81606 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62133 -0.61582 -0.57097 Alpha occ. eigenvalues -- -0.53391 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24217 Alpha virt. eigenvalues -- -0.07840 -0.05187 0.03437 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17168 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19721 0.21328 0.21437 0.22503 0.24408 Alpha virt. eigenvalues -- 0.27108 0.27932 0.32354 0.32747 0.39010 Alpha virt. eigenvalues -- 0.40195 0.42382 0.44883 0.45760 0.46692 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52322 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58960 0.60041 0.60797 Alpha virt. eigenvalues -- 0.61604 0.63703 0.64179 0.64839 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73254 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83833 0.84026 0.85383 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89330 0.91080 0.93355 Alpha virt. eigenvalues -- 0.94485 0.97564 0.98516 0.99970 1.00645 Alpha virt. eigenvalues -- 1.03240 1.07038 1.07685 1.10061 1.10349 Alpha virt. eigenvalues -- 1.13319 1.16466 1.17527 1.21532 1.22878 Alpha virt. eigenvalues -- 1.24037 1.27619 1.33207 1.35506 1.38808 Alpha virt. eigenvalues -- 1.38850 1.39701 1.43768 1.47162 1.47351 Alpha virt. eigenvalues -- 1.48138 1.50627 1.51627 1.60112 1.62368 Alpha virt. eigenvalues -- 1.68557 1.70751 1.71616 1.73488 1.76209 Alpha virt. eigenvalues -- 1.77182 1.78513 1.80425 1.80957 1.83288 Alpha virt. eigenvalues -- 1.84633 1.85161 1.85175 1.87089 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95139 1.95990 1.98226 1.98761 Alpha virt. eigenvalues -- 2.04133 2.04612 2.06699 2.09128 2.09856 Alpha virt. eigenvalues -- 2.14605 2.15954 2.22483 2.22934 2.25724 Alpha virt. eigenvalues -- 2.25855 2.28491 2.29266 2.30831 2.36272 Alpha virt. eigenvalues -- 2.36519 2.40348 2.42318 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52767 2.55811 2.58304 2.62663 2.64353 Alpha virt. eigenvalues -- 2.65718 2.65993 2.67467 2.69510 2.70049 Alpha virt. eigenvalues -- 2.72313 2.81563 2.82334 2.90360 2.91249 Alpha virt. eigenvalues -- 2.99701 3.02484 3.09362 3.14508 3.23546 Alpha virt. eigenvalues -- 4.04689 4.11118 4.12092 4.20147 4.28982 Alpha virt. eigenvalues -- 4.29797 4.37616 4.39942 4.48847 4.55247 Alpha virt. eigenvalues -- 4.58705 4.73811 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899111 0.538838 -0.039105 0.514798 0.370491 -0.047980 2 C 0.538838 4.979778 -0.022518 -0.039105 -0.048884 0.005576 3 C -0.039105 -0.022518 4.979778 0.538838 0.005576 -0.048884 4 C 0.514798 -0.039105 0.538838 4.899111 -0.047980 0.370491 5 H 0.370491 -0.048884 0.005576 -0.047980 0.585932 -0.006810 6 H -0.047980 0.005576 -0.048884 0.370491 -0.006810 0.585932 7 C -0.031819 0.381305 -0.033537 -0.029365 0.005150 -0.000144 8 H 0.003526 -0.031108 0.001458 0.000809 -0.000168 0.000013 9 H -0.006107 -0.038412 0.001986 0.001710 -0.000045 -0.000004 10 C -0.029365 -0.033537 0.381305 -0.031819 -0.000144 0.005150 11 H 0.000809 0.001458 -0.031108 0.003526 0.000013 -0.000168 12 H 0.001710 0.001986 -0.038412 -0.006107 -0.000004 -0.000045 13 H 0.006560 0.000205 0.364986 -0.039223 -0.000125 -0.006820 14 H -0.039223 0.364986 0.000205 0.006560 -0.006820 -0.000125 15 C -0.028564 -0.016546 0.099057 -0.010269 -0.000162 0.000790 16 H -0.000017 0.000915 -0.010207 -0.004738 -0.000002 0.000776 17 C -0.010269 0.099057 -0.016546 -0.028564 0.000790 -0.000162 18 H -0.004738 -0.010207 0.000915 -0.000017 0.000776 -0.000002 19 C 0.000629 -0.001989 -0.000146 0.000411 -0.000021 0.000006 20 C 0.000411 -0.000146 -0.001989 0.000629 0.000006 -0.000021 21 O 0.000003 0.000013 -0.000622 0.000156 0.000000 -0.000001 22 O 0.000156 -0.000622 0.000013 0.000003 -0.000001 0.000000 23 O -0.000002 -0.001346 -0.001346 -0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.031819 0.003526 -0.006107 -0.029365 0.000809 0.001710 2 C 0.381305 -0.031108 -0.038412 -0.033537 0.001458 0.001986 3 C -0.033537 0.001458 0.001986 0.381305 -0.031108 -0.038412 4 C -0.029365 0.000809 0.001710 -0.031819 0.003526 -0.006107 5 H 0.005150 -0.000168 -0.000045 -0.000144 0.000013 -0.000004 6 H -0.000144 0.000013 -0.000004 0.005150 -0.000168 -0.000045 7 C 5.081272 0.360088 0.376819 0.321503 -0.026268 -0.032831 8 H 0.360088 0.544443 -0.035935 -0.026268 -0.008525 0.003827 9 H 0.376819 -0.035935 0.572294 -0.032831 0.003827 -0.012213 10 C 0.321503 -0.026268 -0.032831 5.081272 0.360088 0.376819 11 H -0.026268 -0.008525 0.003827 0.360088 0.544443 -0.035935 12 H -0.032831 0.003827 -0.012213 0.376819 -0.035935 0.572294 13 H 0.004806 -0.000129 -0.000103 -0.045514 -0.000899 -0.000810 14 H -0.045514 -0.000899 -0.000810 0.004806 -0.000129 -0.000103 15 C -0.009487 0.000913 0.000118 -0.004648 -0.008218 0.001865 16 H 0.000096 -0.000021 0.000005 0.000908 0.000148 -0.000035 17 C -0.004648 -0.008218 0.001865 -0.009487 0.000913 0.000118 18 H 0.000908 0.000148 -0.000035 0.000096 -0.000021 0.000005 19 C -0.004081 0.007962 0.000185 0.000600 -0.000192 -0.000058 20 C 0.000600 -0.000192 -0.000058 -0.004081 0.007962 0.000185 21 O 0.000024 -0.000013 -0.000001 -0.003708 0.004247 -0.000021 22 O -0.003708 0.004247 -0.000021 0.000024 -0.000013 -0.000001 23 O 0.001221 -0.000004 0.000040 0.001221 -0.000004 0.000040 13 14 15 16 17 18 1 C 0.006560 -0.039223 -0.028564 -0.000017 -0.010269 -0.004738 2 C 0.000205 0.364986 -0.016546 0.000915 0.099057 -0.010207 3 C 0.364986 0.000205 0.099057 -0.010207 -0.016546 0.000915 4 C -0.039223 0.006560 -0.010269 -0.004738 -0.028564 -0.000017 5 H -0.000125 -0.006820 -0.000162 -0.000002 0.000790 0.000776 6 H -0.006820 -0.000125 0.000790 0.000776 -0.000162 -0.000002 7 C 0.004806 -0.045514 -0.009487 0.000096 -0.004648 0.000908 8 H -0.000129 -0.000899 0.000913 -0.000021 -0.008218 0.000148 9 H -0.000103 -0.000810 0.000118 0.000005 0.001865 -0.000035 10 C -0.045514 0.004806 -0.004648 0.000908 -0.009487 0.000096 11 H -0.000899 -0.000129 -0.008218 0.000148 0.000913 -0.000021 12 H -0.000810 -0.000103 0.001865 -0.000035 0.000118 0.000005 13 H 0.562654 -0.000003 -0.011806 -0.000684 0.001323 -0.000033 14 H -0.000003 0.562654 0.001323 -0.000033 -0.011806 -0.000684 15 C -0.011806 0.001323 5.385468 0.365871 0.356858 -0.031305 16 H -0.000684 -0.000033 0.365871 0.528287 -0.031305 -0.002777 17 C 0.001323 -0.011806 0.356858 -0.031305 5.385468 0.365871 18 H -0.000033 -0.000684 -0.031305 -0.002777 0.365871 0.528287 19 C -0.000007 -0.000329 -0.029130 0.004091 0.327330 -0.029701 20 C -0.000329 -0.000007 0.327330 -0.029701 -0.029130 0.004091 21 O 0.002159 0.000000 -0.074049 0.000190 0.003832 -0.000034 22 O 0.000000 0.002159 0.003832 -0.000034 -0.074049 0.000190 23 O 0.000042 0.000042 -0.098227 0.002656 -0.098227 0.002656 19 20 21 22 23 1 C 0.000629 0.000411 0.000003 0.000156 -0.000002 2 C -0.001989 -0.000146 0.000013 -0.000622 -0.001346 3 C -0.000146 -0.001989 -0.000622 0.000013 -0.001346 4 C 0.000411 0.000629 0.000156 0.000003 -0.000002 5 H -0.000021 0.000006 0.000000 -0.000001 0.000000 6 H 0.000006 -0.000021 -0.000001 0.000000 0.000000 7 C -0.004081 0.000600 0.000024 -0.003708 0.001221 8 H 0.007962 -0.000192 -0.000013 0.004247 -0.000004 9 H 0.000185 -0.000058 -0.000001 -0.000021 0.000040 10 C 0.000600 -0.004081 -0.003708 0.000024 0.001221 11 H -0.000192 0.007962 0.004247 -0.000013 -0.000004 12 H -0.000058 0.000185 -0.000021 -0.000001 0.000040 13 H -0.000007 -0.000329 0.002159 0.000000 0.000042 14 H -0.000329 -0.000007 0.000000 0.002159 0.000042 15 C -0.029130 0.327330 -0.074049 0.003832 -0.098227 16 H 0.004091 -0.029701 0.000190 -0.000034 0.002656 17 C 0.327330 -0.029130 0.003832 -0.074049 -0.098227 18 H -0.029701 0.004091 -0.000034 0.000190 0.002656 19 C 4.324125 -0.024536 -0.000008 0.590940 0.209104 20 C -0.024536 4.324125 0.590940 -0.000008 0.209104 21 O -0.000008 0.590940 7.998495 -0.000030 -0.063853 22 O 0.590940 -0.000008 -0.000030 7.998495 -0.063853 23 O 0.209104 0.209104 -0.063853 -0.063853 8.376156 Mulliken charges: 1 1 C -0.099853 2 C -0.129698 3 C -0.129698 4 C -0.099853 5 H 0.142432 6 H 0.142432 7 C -0.312389 8 H 0.184046 9 H 0.167728 10 C -0.312389 11 H 0.184046 12 H 0.167728 13 H 0.163749 14 H 0.163749 15 C -0.221013 16 H 0.175610 17 C -0.221013 18 H 0.175610 19 C 0.624815 20 C 0.624815 21 O -0.457719 22 O -0.457719 23 O -0.475418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042579 2 C 0.034051 3 C 0.034051 4 C 0.042579 7 C 0.039385 10 C 0.039385 15 C -0.045403 17 C -0.045403 19 C 0.624815 20 C 0.624815 21 O -0.457719 22 O -0.457719 23 O -0.475418 Electronic spatial extent (au): = 1897.9717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6314 Y= 5.3049 Z= 0.0000 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4203 YY= -81.4272 ZZ= -81.7953 XY= -1.7990 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7940 YY= -4.2129 ZZ= -4.5810 XY= -1.7990 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8631 YYY= 0.6054 ZZZ= 0.0000 XYY= 10.7840 XXY= -0.2127 XXZ= 0.0000 XZZ= 4.0852 YZZ= 26.9242 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.8744 YYYY= -1249.9565 ZZZZ= -844.9365 XXXY= 4.2220 XXXZ= 0.0000 YYYX= 8.2128 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -253.6070 XXZZ= -189.1877 YYZZ= -374.7315 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9373 N-N= 8.141652721266D+02 E-N=-3.055683498723D+03 KE= 6.071045504801D+02 Symmetry A' KE= 3.422005232381D+02 Symmetry A" KE= 2.649040272420D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C10H10O3|ZG1312|30- Nov-2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity genchk||Title Card Required||0,1|C,0.6401509941,2.3691986831,0.7 017557966|C,-0.1458929176,1.4336372732,1.3672416089|C,-0.1458929176,1. 4336372732,-1.3672416089|C,0.6401509941,2.3691986831,-0.7017557966|H,1 .4090808712,2.9190788845,1.2397785258|H,1.4090808712,2.9190788845,-1.2 397785258|C,-1.4837781822,1.0360678743,0.7791892182|H,-1.815933822,0.0 75766082,1.1832652647|H,-2.2132209453,1.7728206519,1.1405211303|C,-1.4 837781822,1.0360678743,-0.7791892182|H,-1.815933822,0.075766082,-1.183 2652647|H,-2.2132209453,1.7728206519,-1.1405211303|H,-0.0397035028,1.3 092866574,-2.4423354736|H,-0.0397035028,1.3092866574,2.4423354736|C,1. 096938729,-0.370552462,-0.6989315295|H,1.9129934236,-0.0701589224,-1.3 396219858|C,1.096938729,-0.370552462,0.6989315295|H,1.9129934236,-0.07 01589224,1.3396219858|C,0.1953195999,-1.4579870159,1.1385953138|C,0.19 53195999,-1.4579870159,-1.1385953138|O,-0.0693499224,-1.853085326,-2.2 42678382|O,-0.0693499224,-1.853085326,2.242678382|O,-0.3972613368,-2.0 174034668,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-612.679311|RMSD= 5.767e-009|RMSF=1.367e-005|Dipole=0.6075679,2.0973576,0.|Quadrupole=6. 5793254,-3.1734422,-3.4058832,-1.1783736,0.,0.|PG=CS [SG(O1),X(C10H10O 2)]||@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 9 minutes 9.0 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 23:29:27 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ed ver\Ex iii) Exo 631 new ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6401509941,2.3691986831,0.7017557966 C,0,-0.1458929176,1.4336372732,1.3672416089 C,0,-0.1458929176,1.4336372732,-1.3672416089 C,0,0.6401509941,2.3691986831,-0.7017557966 H,0,1.4090808712,2.9190788845,1.2397785258 H,0,1.4090808712,2.9190788845,-1.2397785258 C,0,-1.4837781822,1.0360678743,0.7791892182 H,0,-1.815933822,0.075766082,1.1832652647 H,0,-2.2132209453,1.7728206519,1.1405211303 C,0,-1.4837781822,1.0360678743,-0.7791892182 H,0,-1.815933822,0.075766082,-1.1832652647 H,0,-2.2132209453,1.7728206519,-1.1405211303 H,0,-0.0397035028,1.3092866574,-2.4423354736 H,0,-0.0397035028,1.3092866574,2.4423354736 C,0,1.096938729,-0.370552462,-0.6989315295 H,0,1.9129934236,-0.0701589224,-1.3396219858 C,0,1.096938729,-0.370552462,0.6989315295 H,0,1.9129934236,-0.0701589224,1.3396219858 C,0,0.1953195999,-1.4579870159,1.1385953138 C,0,0.1953195999,-1.4579870159,-1.1385953138 O,0,-0.0693499224,-1.853085326,-2.242678382 O,0,-0.0693499224,-1.853085326,2.242678382 O,0,-0.3972613368,-2.0174034668,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4035 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5145 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3914 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5145 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2905 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5584 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0979 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0801 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3979 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4794 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0801 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4794 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2021 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4002 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2021 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4002 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5733 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1793 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.6462 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.3299 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.6412 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.7924 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 116.1104 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 99.1639 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 98.3605 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.3299 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.6412 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 94.7924 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 116.1104 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 99.1639 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 98.3605 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5733 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.6462 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1793 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.8162 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.4369 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 112.8471 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.4189 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.686 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2143 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 112.8471 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.8162 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 106.4369 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 111.686 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.2143 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 105.4189 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 91.0207 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 106.9643 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 99.2988 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 126.3819 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 119.2474 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 107.2885 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 106.9643 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 91.0207 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 99.2988 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 126.3819 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 107.2885 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 119.2474 calculate D2E/DX2 analytically ! ! A43 A(17,19,22) 130.4432 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 108.055 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 121.4905 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 130.4432 calculate D2E/DX2 analytically ! ! A47 A(15,20,23) 108.055 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 121.4905 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 108.8154 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -35.5977 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 170.1742 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 67.7242 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 158.8753 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 4.6472 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -97.8028 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -165.6059 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 165.6059 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 159.7888 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -86.0866 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 33.6911 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.0988 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.0258 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -171.1965 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 58.9699 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 173.0945 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -67.1278 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -58.1721 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 70.5602 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -169.5665 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 62.5874 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -168.6803 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) -48.8071 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -179.0996 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -50.3674 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) 69.5059 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 35.5977 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -158.8753 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -170.1742 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) -4.6472 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -67.7242 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 97.8028 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -33.6911 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -159.7888 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 86.0866 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 171.1965 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.0988 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.0258 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 67.1278 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -58.9699 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -173.0945 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -70.5602 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 58.1721 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,20) 169.5665 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 168.6803 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -62.5874 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,20) 48.8071 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 50.3674 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 179.0996 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,20) -69.5059 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 125.6298 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -118.1644 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -125.6298 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 116.2058 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 118.1644 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -116.2058 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -104.3525 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 105.7757 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 104.3525 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -149.8719 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) -105.7757 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 149.8719 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 71.8968 calculate D2E/DX2 analytically ! ! D72 D(3,15,20,23) -106.8679 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) -24.5553 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,23) 156.6799 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) -176.9654 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,23) 4.2699 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,22) -71.8968 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) 106.8679 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,22) 176.9654 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) -4.2699 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,22) 24.5553 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) -156.6799 calculate D2E/DX2 analytically ! ! D83 D(17,19,23,20) 7.016 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -174.0864 calculate D2E/DX2 analytically ! ! D85 D(15,20,23,19) -7.016 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 174.0864 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640151 2.369199 0.701756 2 6 0 -0.145893 1.433637 1.367242 3 6 0 -0.145893 1.433637 -1.367242 4 6 0 0.640151 2.369199 -0.701756 5 1 0 1.409081 2.919079 1.239779 6 1 0 1.409081 2.919079 -1.239779 7 6 0 -1.483778 1.036068 0.779189 8 1 0 -1.815934 0.075766 1.183265 9 1 0 -2.213221 1.772821 1.140521 10 6 0 -1.483778 1.036068 -0.779189 11 1 0 -1.815934 0.075766 -1.183265 12 1 0 -2.213221 1.772821 -1.140521 13 1 0 -0.039704 1.309287 -2.442335 14 1 0 -0.039704 1.309287 2.442335 15 6 0 1.096939 -0.370552 -0.698932 16 1 0 1.912993 -0.070159 -1.339622 17 6 0 1.096939 -0.370552 0.698932 18 1 0 1.912993 -0.070159 1.339622 19 6 0 0.195320 -1.457987 1.138595 20 6 0 0.195320 -1.457987 -1.138595 21 8 0 -0.069350 -1.853085 -2.242678 22 8 0 -0.069350 -1.853085 2.242678 23 8 0 -0.397261 -2.017403 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391406 0.000000 3 C 2.402892 2.734483 0.000000 4 C 1.403512 2.402892 1.391406 0.000000 5 H 1.087699 2.154235 3.379502 2.159439 0.000000 6 H 2.159439 3.379502 2.154235 1.087699 2.479557 7 C 2.508846 1.514531 2.560305 2.912303 3.482313 8 H 3.394707 2.160254 3.337355 3.852985 4.299807 9 H 2.947866 2.107200 3.267685 3.448388 3.800636 10 C 2.912303 2.560305 1.514531 2.508846 3.998824 11 H 3.852985 3.337355 2.160254 3.394707 4.935209 12 H 3.448388 3.267685 2.107200 2.947866 4.483392 13 H 3.386875 3.813085 1.087459 2.148309 4.271811 14 H 2.148309 1.087459 3.813085 3.386875 2.477206 15 C 3.110758 3.011445 2.290495 2.777571 3.831149 16 H 3.426050 3.718538 2.549741 2.824441 3.980299 17 C 2.777571 2.290495 3.011445 3.110758 3.348376 18 H 2.824441 2.549741 3.718538 3.426050 3.033058 19 C 3.877635 2.920650 3.841502 4.269908 4.543364 20 C 4.269908 3.841502 2.920650 3.877635 5.127239 21 O 5.196226 4.882615 3.402175 4.550331 6.089894 22 O 4.550331 3.402175 4.882615 5.196226 5.095598 23 O 4.561904 3.720513 3.720513 4.561904 5.400813 6 7 8 9 10 6 H 0.000000 7 C 3.998824 0.000000 8 H 4.935209 1.093519 0.000000 9 H 4.483392 1.097931 1.743462 0.000000 10 C 3.482313 1.558378 2.209917 2.181783 0.000000 11 H 4.299807 2.209917 2.366531 2.904792 1.093519 12 H 3.800636 2.181783 2.904792 2.281042 1.097931 13 H 2.477206 3.540935 4.221558 4.216148 2.219472 14 H 4.271811 2.219472 2.502364 2.575609 3.540935 15 C 3.348376 3.289912 3.496669 4.351413 2.940259 16 H 3.033058 4.153451 4.504570 5.154932 3.616059 17 C 3.831149 2.940259 2.986404 3.968149 3.289912 18 H 3.980299 3.616059 3.735056 4.523479 4.153451 19 C 5.127239 3.028011 2.529730 4.029788 3.566171 20 C 4.543364 3.566171 3.433449 4.629639 3.028011 21 O 5.095598 4.413558 4.302106 5.402723 3.534065 22 O 6.089894 3.534065 2.809516 4.354093 4.413558 23 O 5.400813 3.333368 2.791793 4.354802 3.333368 11 12 13 14 15 11 H 0.000000 12 H 1.743462 0.000000 13 H 2.502364 2.575609 0.000000 14 H 4.221558 4.216148 4.884671 0.000000 15 C 2.986404 3.968149 2.674560 3.739167 0.000000 16 H 3.735056 4.523479 2.632845 4.474271 1.080123 17 C 3.496669 4.351413 3.739167 2.674560 1.397863 18 H 4.504570 5.154932 4.474271 2.632845 2.216277 19 C 3.433449 4.629639 4.531678 3.068025 2.317744 20 C 2.529730 4.029788 3.068025 4.531678 1.479437 21 O 2.809516 4.354093 3.168807 5.652507 2.437476 22 O 4.302106 5.402723 5.652507 3.168807 3.494453 23 O 2.791793 4.354802 4.142429 4.142429 2.330935 16 17 18 19 20 16 H 0.000000 17 C 2.216277 0.000000 18 H 2.679244 1.080123 0.000000 19 C 3.319342 1.479437 2.217404 0.000000 20 C 2.217404 2.317744 3.319342 2.277191 0.000000 21 O 2.814964 3.494453 4.465578 3.414552 1.202145 22 O 4.465578 2.437476 2.814964 1.202145 3.414552 23 O 3.305091 2.330935 3.305091 1.400178 1.400178 21 22 23 21 O 0.000000 22 O 4.485357 0.000000 23 O 2.272473 2.272473 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701324 2.333028 0.701756 2 6 0 -0.099942 1.410471 1.367242 3 6 0 -0.099942 1.410471 -1.367242 4 6 0 0.701324 2.333028 -0.701756 5 1 0 1.479160 2.870237 1.239779 6 1 0 1.479160 2.870237 -1.239779 7 6 0 -1.444162 1.034874 0.779189 8 1 0 -1.792006 0.080143 1.183265 9 1 0 -2.161436 1.783479 1.140521 10 6 0 -1.444162 1.034874 -0.779189 11 1 0 -1.792006 0.080143 -1.183265 12 1 0 -2.161436 1.783479 -1.140521 13 1 0 0.004195 1.284397 -2.442335 14 1 0 0.004195 1.284397 2.442335 15 6 0 1.113163 -0.413839 -0.698932 16 1 0 1.934030 -0.126856 -1.339622 17 6 0 1.113163 -0.413839 0.698932 18 1 0 1.934030 -0.126856 1.339622 19 6 0 0.193849 -1.486356 1.138595 20 6 0 0.193849 -1.486356 -1.138595 21 8 0 -0.077258 -1.877065 -2.242678 22 8 0 -0.077258 -1.877065 2.242678 23 8 0 -0.407818 -2.035988 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958939 0.8576261 0.6606050 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1652721266 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.46D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ed ver\Ex iii) Exo 631 new ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") (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') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") 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) = -612.679310956 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.02D-14 2.56D-09 XBig12= 2.13D+02 1.05D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.02D-14 2.56D-09 XBig12= 4.89D+01 1.34D+00. 39 vectors produced by pass 2 Test12= 2.02D-14 2.56D-09 XBig12= 1.48D+00 1.73D-01. 39 vectors produced by pass 3 Test12= 2.02D-14 2.56D-09 XBig12= 2.12D-02 3.61D-02. 39 vectors produced by pass 4 Test12= 2.02D-14 2.56D-09 XBig12= 1.59D-04 1.90D-03. 39 vectors produced by pass 5 Test12= 2.02D-14 2.56D-09 XBig12= 4.63D-07 6.42D-05. 25 vectors produced by pass 6 Test12= 2.02D-14 2.56D-09 XBig12= 7.02D-10 2.75D-06. 3 vectors produced by pass 7 Test12= 2.02D-14 2.56D-09 XBig12= 9.76D-13 1.25D-07. 1 vectors produced by pass 8 Test12= 2.02D-14 2.56D-09 XBig12= 1.78D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 263 with 39 vectors. Isotropic polarizability for W= 0.000000 111.60 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") (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') (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 -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21123 Alpha occ. eigenvalues -- -10.21071 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81606 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62133 -0.61582 -0.57097 Alpha occ. eigenvalues -- -0.53391 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34490 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24217 Alpha virt. eigenvalues -- -0.07840 -0.05187 0.03437 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09412 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17168 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19721 0.21328 0.21437 0.22503 0.24408 Alpha virt. eigenvalues -- 0.27108 0.27932 0.32354 0.32747 0.39010 Alpha virt. eigenvalues -- 0.40195 0.42382 0.44883 0.45760 0.46692 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52322 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58960 0.60041 0.60797 Alpha virt. eigenvalues -- 0.61604 0.63703 0.64179 0.64839 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73254 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83833 0.84026 0.85383 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89330 0.91080 0.93355 Alpha virt. eigenvalues -- 0.94485 0.97564 0.98516 0.99970 1.00645 Alpha virt. eigenvalues -- 1.03240 1.07038 1.07685 1.10061 1.10349 Alpha virt. eigenvalues -- 1.13319 1.16466 1.17527 1.21532 1.22878 Alpha virt. eigenvalues -- 1.24037 1.27619 1.33207 1.35506 1.38808 Alpha virt. eigenvalues -- 1.38850 1.39701 1.43768 1.47162 1.47351 Alpha virt. eigenvalues -- 1.48138 1.50627 1.51627 1.60112 1.62368 Alpha virt. eigenvalues -- 1.68557 1.70751 1.71616 1.73488 1.76209 Alpha virt. eigenvalues -- 1.77182 1.78513 1.80425 1.80957 1.83288 Alpha virt. eigenvalues -- 1.84633 1.85161 1.85175 1.87089 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95139 1.95990 1.98226 1.98761 Alpha virt. eigenvalues -- 2.04133 2.04612 2.06699 2.09128 2.09856 Alpha virt. eigenvalues -- 2.14605 2.15954 2.22483 2.22934 2.25724 Alpha virt. eigenvalues -- 2.25855 2.28491 2.29266 2.30831 2.36272 Alpha virt. eigenvalues -- 2.36519 2.40348 2.42318 2.44867 2.50042 Alpha virt. eigenvalues -- 2.52767 2.55811 2.58304 2.62663 2.64353 Alpha virt. eigenvalues -- 2.65718 2.65993 2.67467 2.69510 2.70049 Alpha virt. eigenvalues -- 2.72313 2.81563 2.82334 2.90360 2.91249 Alpha virt. eigenvalues -- 2.99701 3.02484 3.09362 3.14508 3.23546 Alpha virt. eigenvalues -- 4.04689 4.11118 4.12091 4.20147 4.28982 Alpha virt. eigenvalues -- 4.29797 4.37616 4.39942 4.48847 4.55247 Alpha virt. eigenvalues -- 4.58705 4.73811 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899110 0.538838 -0.039105 0.514798 0.370491 -0.047980 2 C 0.538838 4.979779 -0.022518 -0.039105 -0.048884 0.005576 3 C -0.039105 -0.022518 4.979779 0.538838 0.005576 -0.048884 4 C 0.514798 -0.039105 0.538838 4.899110 -0.047980 0.370491 5 H 0.370491 -0.048884 0.005576 -0.047980 0.585933 -0.006810 6 H -0.047980 0.005576 -0.048884 0.370491 -0.006810 0.585933 7 C -0.031819 0.381305 -0.033537 -0.029365 0.005150 -0.000144 8 H 0.003526 -0.031108 0.001458 0.000809 -0.000168 0.000013 9 H -0.006107 -0.038412 0.001986 0.001710 -0.000045 -0.000004 10 C -0.029365 -0.033537 0.381305 -0.031819 -0.000144 0.005150 11 H 0.000809 0.001458 -0.031108 0.003526 0.000013 -0.000168 12 H 0.001710 0.001986 -0.038412 -0.006107 -0.000004 -0.000045 13 H 0.006560 0.000205 0.364986 -0.039223 -0.000125 -0.006820 14 H -0.039223 0.364986 0.000205 0.006560 -0.006820 -0.000125 15 C -0.028564 -0.016546 0.099057 -0.010269 -0.000162 0.000790 16 H -0.000017 0.000915 -0.010207 -0.004738 -0.000002 0.000776 17 C -0.010269 0.099057 -0.016546 -0.028564 0.000790 -0.000162 18 H -0.004738 -0.010207 0.000915 -0.000017 0.000776 -0.000002 19 C 0.000629 -0.001989 -0.000146 0.000411 -0.000021 0.000006 20 C 0.000411 -0.000146 -0.001989 0.000629 0.000006 -0.000021 21 O 0.000003 0.000013 -0.000622 0.000156 0.000000 -0.000001 22 O 0.000156 -0.000622 0.000013 0.000003 -0.000001 0.000000 23 O -0.000002 -0.001346 -0.001346 -0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.031819 0.003526 -0.006107 -0.029365 0.000809 0.001710 2 C 0.381305 -0.031108 -0.038412 -0.033537 0.001458 0.001986 3 C -0.033537 0.001458 0.001986 0.381305 -0.031108 -0.038412 4 C -0.029365 0.000809 0.001710 -0.031819 0.003526 -0.006107 5 H 0.005150 -0.000168 -0.000045 -0.000144 0.000013 -0.000004 6 H -0.000144 0.000013 -0.000004 0.005150 -0.000168 -0.000045 7 C 5.081272 0.360088 0.376819 0.321502 -0.026268 -0.032831 8 H 0.360088 0.544443 -0.035935 -0.026268 -0.008525 0.003827 9 H 0.376819 -0.035935 0.572294 -0.032831 0.003827 -0.012213 10 C 0.321502 -0.026268 -0.032831 5.081272 0.360088 0.376819 11 H -0.026268 -0.008525 0.003827 0.360088 0.544443 -0.035935 12 H -0.032831 0.003827 -0.012213 0.376819 -0.035935 0.572294 13 H 0.004806 -0.000129 -0.000103 -0.045514 -0.000899 -0.000809 14 H -0.045514 -0.000899 -0.000809 0.004806 -0.000129 -0.000103 15 C -0.009487 0.000913 0.000118 -0.004648 -0.008218 0.001865 16 H 0.000096 -0.000021 0.000005 0.000908 0.000148 -0.000035 17 C -0.004648 -0.008218 0.001865 -0.009487 0.000913 0.000118 18 H 0.000908 0.000148 -0.000035 0.000096 -0.000021 0.000005 19 C -0.004081 0.007962 0.000185 0.000600 -0.000192 -0.000058 20 C 0.000600 -0.000192 -0.000058 -0.004081 0.007962 0.000185 21 O 0.000024 -0.000013 -0.000001 -0.003708 0.004247 -0.000021 22 O -0.003708 0.004247 -0.000021 0.000024 -0.000013 -0.000001 23 O 0.001221 -0.000004 0.000040 0.001221 -0.000004 0.000040 13 14 15 16 17 18 1 C 0.006560 -0.039223 -0.028564 -0.000017 -0.010269 -0.004738 2 C 0.000205 0.364986 -0.016546 0.000915 0.099057 -0.010207 3 C 0.364986 0.000205 0.099057 -0.010207 -0.016546 0.000915 4 C -0.039223 0.006560 -0.010269 -0.004738 -0.028564 -0.000017 5 H -0.000125 -0.006820 -0.000162 -0.000002 0.000790 0.000776 6 H -0.006820 -0.000125 0.000790 0.000776 -0.000162 -0.000002 7 C 0.004806 -0.045514 -0.009487 0.000096 -0.004648 0.000908 8 H -0.000129 -0.000899 0.000913 -0.000021 -0.008218 0.000148 9 H -0.000103 -0.000809 0.000118 0.000005 0.001865 -0.000035 10 C -0.045514 0.004806 -0.004648 0.000908 -0.009487 0.000096 11 H -0.000899 -0.000129 -0.008218 0.000148 0.000913 -0.000021 12 H -0.000809 -0.000103 0.001865 -0.000035 0.000118 0.000005 13 H 0.562654 -0.000003 -0.011806 -0.000684 0.001323 -0.000033 14 H -0.000003 0.562654 0.001323 -0.000033 -0.011806 -0.000684 15 C -0.011806 0.001323 5.385469 0.365871 0.356858 -0.031305 16 H -0.000684 -0.000033 0.365871 0.528287 -0.031305 -0.002777 17 C 0.001323 -0.011806 0.356858 -0.031305 5.385469 0.365871 18 H -0.000033 -0.000684 -0.031305 -0.002777 0.365871 0.528287 19 C -0.000007 -0.000329 -0.029130 0.004091 0.327330 -0.029701 20 C -0.000329 -0.000007 0.327330 -0.029701 -0.029130 0.004091 21 O 0.002159 0.000000 -0.074049 0.000190 0.003832 -0.000034 22 O 0.000000 0.002159 0.003832 -0.000034 -0.074049 0.000190 23 O 0.000042 0.000042 -0.098227 0.002656 -0.098227 0.002656 19 20 21 22 23 1 C 0.000629 0.000411 0.000003 0.000156 -0.000002 2 C -0.001989 -0.000146 0.000013 -0.000622 -0.001346 3 C -0.000146 -0.001989 -0.000622 0.000013 -0.001346 4 C 0.000411 0.000629 0.000156 0.000003 -0.000002 5 H -0.000021 0.000006 0.000000 -0.000001 0.000000 6 H 0.000006 -0.000021 -0.000001 0.000000 0.000000 7 C -0.004081 0.000600 0.000024 -0.003708 0.001221 8 H 0.007962 -0.000192 -0.000013 0.004247 -0.000004 9 H 0.000185 -0.000058 -0.000001 -0.000021 0.000040 10 C 0.000600 -0.004081 -0.003708 0.000024 0.001221 11 H -0.000192 0.007962 0.004247 -0.000013 -0.000004 12 H -0.000058 0.000185 -0.000021 -0.000001 0.000040 13 H -0.000007 -0.000329 0.002159 0.000000 0.000042 14 H -0.000329 -0.000007 0.000000 0.002159 0.000042 15 C -0.029130 0.327330 -0.074049 0.003832 -0.098227 16 H 0.004091 -0.029701 0.000190 -0.000034 0.002656 17 C 0.327330 -0.029130 0.003832 -0.074049 -0.098227 18 H -0.029701 0.004091 -0.000034 0.000190 0.002656 19 C 4.324125 -0.024536 -0.000008 0.590940 0.209104 20 C -0.024536 4.324125 0.590940 -0.000008 0.209104 21 O -0.000008 0.590940 7.998496 -0.000030 -0.063853 22 O 0.590940 -0.000008 -0.000030 7.998496 -0.063853 23 O 0.209104 0.209104 -0.063853 -0.063853 8.376155 Mulliken charges: 1 1 C -0.099852 2 C -0.129698 3 C -0.129698 4 C -0.099852 5 H 0.142431 6 H 0.142431 7 C -0.312389 8 H 0.184046 9 H 0.167728 10 C -0.312389 11 H 0.184046 12 H 0.167728 13 H 0.163749 14 H 0.163749 15 C -0.221013 16 H 0.175610 17 C -0.221013 18 H 0.175610 19 C 0.624815 20 C 0.624815 21 O -0.457719 22 O -0.457719 23 O -0.475417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042579 2 C 0.034050 3 C 0.034050 4 C 0.042579 7 C 0.039385 10 C 0.039385 15 C -0.045403 17 C -0.045403 19 C 0.624815 20 C 0.624815 21 O -0.457719 22 O -0.457719 23 O -0.475417 APT charges: 1 1 C -0.068585 2 C 0.073259 3 C 0.073259 4 C -0.068585 5 H 0.031962 6 H 0.031962 7 C 0.047681 8 H 0.012522 9 H -0.011313 10 C 0.047681 11 H 0.012522 12 H -0.011313 13 H 0.003941 14 H 0.003941 15 C -0.129767 16 H 0.019714 17 C -0.129767 18 H 0.019714 19 C 1.096907 20 C 1.096907 21 O -0.700602 22 O -0.700602 23 O -0.751434 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036623 2 C 0.077200 3 C 0.077200 4 C -0.036623 7 C 0.048890 10 C 0.048890 15 C -0.110053 17 C -0.110053 19 C 1.096907 20 C 1.096907 21 O -0.700602 22 O -0.700602 23 O -0.751434 Electronic spatial extent (au): = 1897.9717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6314 Y= 5.3049 Z= 0.0000 Tot= 5.5501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.4203 YY= -81.4272 ZZ= -81.7953 XY= -1.7990 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7940 YY= -4.2129 ZZ= -4.5810 XY= -1.7990 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8631 YYY= 0.6054 ZZZ= 0.0000 XYY= 10.7840 XXY= -0.2127 XXZ= 0.0000 XZZ= 4.0852 YZZ= 26.9243 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.8744 YYYY= -1249.9564 ZZZZ= -844.9366 XXXY= 4.2220 XXXZ= 0.0000 YYYX= 8.2128 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -253.6070 XXZZ= -189.1877 YYZZ= -374.7316 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9373 N-N= 8.141652721266D+02 E-N=-3.055683495049D+03 KE= 6.071045484879D+02 Symmetry A' KE= 3.422005214842D+02 Symmetry A" KE= 2.649040270036D+02 Exact polarizability: 86.864 4.414 125.195 0.000 0.000 122.748 Approx polarizability: 134.565 7.542 224.841 0.000 0.000 242.564 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.5284 -13.8966 -11.7008 -0.0013 -0.0010 -0.0006 Low frequencies --- 3.2465 53.3196 109.0954 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.6588184 17.1550408 16.5052447 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 -- -448.5284 53.2053 109.0909 Red. masses -- 7.7842 4.6180 5.9092 Frc consts -- 0.9227 0.0077 0.0414 IR Inten -- 5.5086 0.4094 0.0645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.06 0.07 0.04 -0.09 -0.05 0.12 -0.09 2 6 -0.18 0.33 0.09 0.11 0.10 0.04 -0.11 0.26 0.02 3 6 -0.18 0.33 -0.09 -0.11 -0.10 0.04 0.11 -0.26 0.02 4 6 -0.02 -0.02 -0.06 -0.07 -0.04 -0.09 0.05 -0.12 -0.09 5 1 0.15 -0.20 -0.01 0.12 0.07 -0.20 -0.09 0.21 -0.12 6 1 0.15 -0.20 0.01 -0.12 -0.07 -0.20 0.09 -0.21 -0.12 7 6 -0.02 0.01 0.00 0.05 0.10 0.19 -0.04 0.07 -0.01 8 1 0.11 -0.03 0.01 0.04 0.16 0.34 0.04 0.07 0.06 9 1 -0.17 -0.11 -0.03 0.11 0.18 0.15 -0.15 0.02 -0.12 10 6 -0.02 0.01 0.00 -0.05 -0.10 0.19 0.04 -0.07 -0.01 11 1 0.11 -0.03 -0.01 -0.04 -0.16 0.34 -0.04 -0.07 0.06 12 1 -0.17 -0.11 0.03 -0.11 -0.18 0.15 0.15 -0.02 -0.12 13 1 -0.10 0.19 -0.07 -0.21 -0.17 0.04 0.14 -0.39 0.03 14 1 -0.10 0.19 0.07 0.21 0.17 0.04 -0.14 0.39 0.03 15 6 0.24 -0.29 0.08 0.03 0.02 0.02 0.00 0.05 0.09 16 1 -0.04 0.12 -0.07 0.04 0.06 0.06 0.05 -0.02 0.12 17 6 0.24 -0.29 -0.08 -0.03 -0.02 0.02 0.00 -0.05 0.09 18 1 -0.04 0.12 0.07 -0.04 -0.06 0.06 -0.05 0.02 0.12 19 6 0.02 -0.04 -0.01 -0.09 0.01 -0.05 0.04 -0.08 0.03 20 6 0.02 -0.04 0.01 0.09 -0.01 -0.05 -0.04 0.08 0.03 21 8 -0.01 0.02 0.00 0.19 -0.02 -0.07 -0.10 0.24 -0.01 22 8 -0.01 0.02 0.00 -0.19 0.02 -0.07 0.10 -0.24 -0.01 23 8 -0.03 -0.01 0.00 0.00 0.00 -0.09 0.00 0.00 -0.02 4 5 6 A' A" A' Frequencies -- 135.6979 161.6128 181.6150 Red. masses -- 8.0291 6.4371 13.9097 Frc consts -- 0.0871 0.0991 0.2703 IR Inten -- 5.7009 0.2087 1.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.00 -0.08 0.07 0.13 -0.03 -0.05 0.00 2 6 -0.03 0.15 0.00 -0.17 0.19 0.14 -0.01 -0.06 0.01 3 6 -0.03 0.15 0.00 0.17 -0.19 0.14 -0.01 -0.06 -0.01 4 6 0.05 0.08 0.00 0.08 -0.07 0.13 -0.03 -0.05 0.00 5 1 0.09 0.02 0.00 -0.13 0.12 0.16 -0.04 -0.04 0.00 6 1 0.09 0.02 0.00 0.13 -0.12 0.16 -0.04 -0.04 0.00 7 6 -0.05 0.25 0.00 -0.06 0.00 0.06 0.00 -0.11 0.00 8 1 -0.10 0.26 -0.01 0.07 -0.06 0.05 0.01 -0.11 -0.01 9 1 -0.01 0.28 0.00 -0.22 -0.13 0.02 -0.01 -0.12 0.00 10 6 -0.05 0.25 0.00 0.06 0.00 0.06 0.00 -0.11 0.00 11 1 -0.10 0.26 0.01 -0.07 0.06 0.05 0.01 -0.11 0.01 12 1 -0.01 0.28 0.00 0.22 0.13 0.02 -0.01 -0.12 0.00 13 1 -0.04 0.17 -0.01 0.17 -0.16 0.14 -0.01 -0.05 -0.01 14 1 -0.04 0.17 0.01 -0.17 0.16 0.14 -0.01 -0.05 0.01 15 6 -0.18 0.04 0.00 -0.10 0.07 -0.18 0.08 -0.01 0.00 16 1 -0.17 0.05 0.02 -0.08 -0.07 -0.22 0.12 -0.10 0.01 17 6 -0.18 0.04 0.00 0.10 -0.07 -0.18 0.08 -0.01 0.00 18 1 -0.17 0.05 -0.02 0.08 0.07 -0.22 0.12 -0.10 -0.01 19 6 -0.02 -0.12 -0.01 0.07 0.07 -0.08 -0.05 0.12 -0.01 20 6 -0.02 -0.12 0.01 -0.07 -0.07 -0.08 -0.05 0.12 0.01 21 8 0.18 -0.29 0.02 0.00 -0.21 -0.05 0.25 -0.18 0.05 22 8 0.18 -0.29 -0.02 0.00 0.21 -0.05 0.25 -0.18 -0.05 23 8 -0.01 -0.14 0.00 0.00 0.00 -0.05 -0.52 0.58 0.00 7 8 9 A" A' A' Frequencies -- 223.4256 237.9308 364.2250 Red. masses -- 1.8671 3.7387 3.1227 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1622 3.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 -0.07 0.22 0.00 0.13 -0.08 0.00 2 6 -0.02 -0.02 0.02 0.09 0.07 0.00 -0.04 0.11 0.02 3 6 0.02 0.02 0.02 0.09 0.07 0.00 -0.04 0.11 -0.02 4 6 -0.02 0.04 0.05 -0.07 0.22 0.00 0.13 -0.08 0.00 5 1 0.06 -0.09 0.06 -0.20 0.40 0.00 0.22 -0.22 0.01 6 1 -0.06 0.09 0.06 -0.20 0.40 0.00 0.22 -0.22 -0.01 7 6 -0.06 0.16 -0.02 0.15 -0.12 0.00 0.04 -0.14 0.00 8 1 -0.30 0.32 0.14 0.27 -0.16 0.01 0.25 -0.21 0.01 9 1 0.10 0.41 -0.22 0.04 -0.22 -0.02 -0.15 -0.32 0.00 10 6 0.06 -0.16 -0.02 0.15 -0.12 0.00 0.04 -0.14 0.00 11 1 0.30 -0.32 0.14 0.27 -0.16 -0.01 0.25 -0.21 -0.01 12 1 -0.10 -0.41 -0.22 0.04 -0.22 0.02 -0.15 -0.32 0.00 13 1 0.03 0.07 0.01 0.11 0.11 0.00 -0.08 0.17 -0.03 14 1 -0.03 -0.07 0.01 0.11 0.11 0.00 -0.08 0.17 0.03 15 6 0.01 -0.02 -0.02 -0.03 -0.03 0.00 -0.14 0.09 0.01 16 1 0.02 -0.02 -0.02 -0.01 -0.06 0.01 -0.15 0.11 0.00 17 6 -0.01 0.02 -0.02 -0.03 -0.03 0.00 -0.14 0.09 -0.01 18 1 -0.02 0.02 -0.02 -0.01 -0.06 -0.01 -0.15 0.11 0.00 19 6 0.00 0.01 -0.01 -0.05 -0.04 0.00 -0.05 0.03 0.00 20 6 0.00 -0.01 -0.01 -0.05 -0.04 0.00 -0.05 0.03 0.00 21 8 -0.04 0.00 -0.01 -0.06 -0.07 0.02 0.05 0.04 -0.02 22 8 0.04 0.00 -0.01 -0.06 -0.07 -0.02 0.05 0.04 0.02 23 8 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.02 -0.05 0.00 10 11 12 A' A" A" Frequencies -- 406.8820 414.2712 527.9777 Red. masses -- 9.8404 5.9021 3.6651 Frc consts -- 0.9598 0.5968 0.6020 IR Inten -- 7.9792 0.1990 0.0282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.00 0.10 -0.07 0.00 -0.03 0.21 0.13 2 6 0.05 -0.06 0.00 0.03 0.02 -0.02 0.14 -0.01 0.01 3 6 0.05 -0.06 0.00 -0.03 -0.02 -0.02 -0.14 0.01 0.01 4 6 -0.08 0.06 0.00 -0.10 0.07 0.00 0.03 -0.21 0.13 5 1 -0.15 0.18 -0.01 0.18 -0.14 -0.04 -0.18 0.48 0.07 6 1 -0.15 0.18 0.01 -0.18 0.14 -0.04 0.18 -0.48 0.07 7 6 0.03 0.04 0.00 0.04 0.03 -0.10 0.14 0.03 -0.12 8 1 -0.08 0.08 0.00 0.00 0.07 -0.06 0.06 0.09 -0.06 9 1 0.11 0.12 -0.01 0.08 0.08 -0.12 0.26 0.12 -0.08 10 6 0.03 0.04 0.00 -0.04 -0.03 -0.10 -0.14 -0.03 -0.12 11 1 -0.08 0.08 0.00 0.00 -0.07 -0.06 -0.06 -0.09 -0.06 12 1 0.11 0.12 0.01 -0.08 -0.08 -0.12 -0.26 -0.12 -0.08 13 1 0.10 -0.12 0.01 0.01 0.07 -0.03 0.07 0.03 0.03 14 1 0.10 -0.12 -0.01 -0.01 -0.07 -0.03 -0.07 -0.03 0.03 15 6 -0.09 -0.18 0.03 -0.26 0.26 -0.02 -0.01 -0.02 0.01 16 1 -0.10 -0.24 -0.01 -0.34 0.22 -0.15 -0.06 0.03 -0.02 17 6 -0.09 -0.18 -0.03 0.26 -0.26 -0.02 0.01 0.02 0.01 18 1 -0.10 -0.24 0.01 0.34 -0.22 -0.15 0.06 -0.03 -0.02 19 6 -0.10 -0.07 0.02 0.11 -0.13 0.07 0.02 0.01 -0.01 20 6 -0.10 -0.07 -0.02 -0.11 0.13 0.07 -0.02 -0.01 -0.01 21 8 0.26 0.26 -0.23 0.13 0.03 0.05 0.00 -0.01 -0.01 22 8 0.26 0.26 0.23 -0.13 -0.03 0.05 0.00 0.01 -0.01 23 8 -0.24 -0.21 0.00 0.00 0.00 0.05 0.00 0.00 -0.01 13 14 15 A" A' A" Frequencies -- 559.1966 592.3714 601.3700 Red. masses -- 3.5222 6.2091 4.8687 Frc consts -- 0.6489 1.2837 1.0374 IR Inten -- 0.1514 0.1999 10.0632 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.06 0.08 -0.18 -0.15 0.03 -0.07 0.02 -0.04 2 6 0.02 0.13 0.06 0.02 -0.01 0.33 0.01 -0.05 -0.02 3 6 -0.02 -0.13 0.06 0.02 -0.01 -0.33 -0.01 0.05 -0.02 4 6 -0.21 0.06 0.08 -0.18 -0.15 -0.03 0.07 -0.02 -0.04 5 1 0.39 -0.21 -0.04 -0.08 -0.04 -0.22 -0.16 0.10 0.00 6 1 -0.39 0.21 -0.04 -0.08 -0.04 0.22 0.16 -0.10 0.00 7 6 0.08 0.01 -0.11 0.20 0.06 0.06 -0.01 -0.01 0.03 8 1 0.27 -0.06 -0.12 -0.03 0.10 -0.04 -0.10 0.03 0.03 9 1 -0.09 -0.18 -0.07 0.20 0.14 -0.12 0.06 0.07 0.01 10 6 -0.08 -0.01 -0.11 0.20 0.06 -0.06 0.01 0.01 0.03 11 1 -0.27 0.06 -0.12 -0.03 0.10 0.04 0.10 -0.03 0.03 12 1 0.09 0.18 -0.07 0.20 0.14 0.12 -0.06 -0.07 0.01 13 1 0.07 0.00 0.05 0.09 -0.04 -0.32 0.00 -0.04 -0.01 14 1 -0.07 0.00 0.05 0.09 -0.04 0.32 0.00 0.04 -0.01 15 6 0.06 0.00 0.06 -0.04 0.05 0.02 0.04 0.21 0.12 16 1 0.13 0.04 0.16 -0.09 0.07 -0.02 0.13 0.40 0.33 17 6 -0.06 0.00 0.06 -0.04 0.05 -0.02 -0.04 -0.21 0.12 18 1 -0.13 -0.04 0.16 -0.09 0.07 0.02 -0.13 -0.40 0.33 19 6 -0.06 0.03 -0.04 -0.05 0.06 -0.07 -0.10 -0.15 -0.11 20 6 0.06 -0.03 -0.04 -0.05 0.06 0.07 0.10 0.15 -0.11 21 8 -0.06 -0.04 0.00 0.02 0.00 0.09 -0.12 -0.14 0.06 22 8 0.06 0.04 0.00 0.02 0.00 -0.09 0.12 0.14 0.06 23 8 0.00 0.00 -0.05 0.02 -0.04 0.00 0.00 0.00 -0.13 16 17 18 A' A" A' Frequencies -- 627.5850 708.6839 732.6167 Red. masses -- 9.6937 7.9183 5.8757 Frc consts -- 2.2495 2.3431 1.8581 IR Inten -- 3.0298 26.6697 5.3593 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 -0.01 -0.05 -0.04 0.02 -0.04 -0.01 2 6 0.01 -0.02 -0.13 -0.01 -0.03 0.01 -0.01 0.00 0.04 3 6 0.01 -0.02 0.13 0.01 0.03 0.01 -0.01 0.00 -0.04 4 6 0.03 0.06 0.00 0.01 0.05 -0.04 0.02 -0.04 0.01 5 1 0.05 -0.04 0.07 -0.01 -0.07 -0.01 -0.18 0.23 0.01 6 1 0.05 -0.04 -0.07 0.01 0.07 -0.01 -0.18 0.23 -0.01 7 6 -0.07 -0.02 -0.02 -0.01 -0.01 0.00 0.02 0.03 -0.01 8 1 -0.03 -0.01 0.05 -0.09 0.02 0.00 0.06 -0.01 -0.06 9 1 -0.03 -0.01 0.03 0.05 0.06 -0.01 -0.02 -0.02 0.03 10 6 -0.07 -0.02 0.02 0.01 0.01 0.00 0.02 0.03 0.01 11 1 -0.03 -0.01 -0.05 0.09 -0.02 0.00 0.06 -0.01 0.06 12 1 -0.03 -0.01 -0.03 -0.05 -0.06 -0.01 -0.02 -0.02 -0.03 13 1 0.05 -0.13 0.14 0.08 -0.16 0.04 -0.15 0.22 -0.08 14 1 0.05 -0.13 -0.14 -0.08 0.16 0.04 -0.15 0.22 0.08 15 6 0.06 0.00 0.05 -0.15 -0.13 0.35 -0.07 0.06 -0.02 16 1 -0.07 -0.25 -0.22 -0.26 0.01 0.28 -0.16 0.30 -0.01 17 6 0.06 0.00 -0.05 0.15 0.13 0.35 -0.07 0.06 0.02 18 1 -0.07 -0.25 0.22 0.26 -0.01 0.28 -0.16 0.30 0.01 19 6 -0.07 0.03 -0.35 0.28 0.09 -0.04 0.28 -0.29 -0.07 20 6 -0.07 0.03 0.35 -0.28 -0.09 -0.04 0.28 -0.29 0.07 21 8 0.08 0.10 0.36 -0.01 -0.10 -0.17 -0.05 0.09 0.03 22 8 0.08 0.10 -0.36 0.01 0.10 -0.17 -0.05 0.09 -0.03 23 8 -0.12 -0.21 0.00 0.00 0.00 -0.11 -0.19 0.08 0.00 19 20 21 A' A" A' Frequencies -- 744.2903 764.9862 827.1942 Red. masses -- 1.1994 7.0341 1.3150 Frc consts -- 0.3915 2.4253 0.5301 IR Inten -- 54.3880 5.7057 9.2376 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.01 -0.03 -0.04 -0.03 0.00 -0.01 0.00 2 6 0.00 0.00 0.02 0.01 -0.03 0.03 -0.03 0.01 -0.06 3 6 0.00 0.00 -0.02 -0.01 0.03 0.03 -0.03 0.01 0.06 4 6 0.05 -0.05 0.01 0.03 0.04 -0.03 0.00 -0.01 0.00 5 1 -0.30 0.37 0.07 -0.13 0.06 0.02 -0.07 0.01 0.07 6 1 -0.30 0.37 -0.07 0.13 -0.06 0.02 -0.07 0.01 -0.07 7 6 -0.02 -0.01 -0.01 0.02 -0.04 -0.01 0.06 -0.05 -0.04 8 1 -0.07 0.02 0.01 -0.14 0.01 -0.02 -0.21 0.15 0.21 9 1 0.03 0.04 -0.01 0.12 0.05 0.00 0.25 0.24 -0.28 10 6 -0.02 -0.01 0.01 -0.02 0.04 -0.01 0.06 -0.05 0.04 11 1 -0.07 0.02 -0.01 0.14 -0.01 -0.02 -0.21 0.15 -0.21 12 1 0.03 0.04 0.01 -0.12 -0.05 0.00 0.25 0.24 0.28 13 1 -0.23 0.38 -0.09 0.05 -0.14 0.05 -0.08 0.02 0.06 14 1 -0.23 0.38 0.09 -0.05 0.14 0.05 -0.08 0.02 -0.06 15 6 0.02 -0.01 -0.01 -0.18 0.12 0.03 -0.01 -0.02 0.02 16 1 0.10 -0.19 0.01 -0.23 0.30 0.07 -0.22 0.32 -0.08 17 6 0.02 -0.01 0.01 0.18 -0.12 0.03 -0.01 -0.02 -0.02 18 1 0.10 -0.19 -0.01 0.23 -0.30 0.07 -0.22 0.32 0.08 19 6 -0.03 0.03 0.00 -0.26 0.36 0.04 -0.01 0.01 0.00 20 6 -0.03 0.03 0.00 0.26 -0.36 0.04 -0.01 0.01 0.00 21 8 0.01 0.00 0.00 -0.07 0.07 -0.05 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.07 -0.07 -0.05 0.00 0.00 0.00 23 8 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 23 24 A' A" A' Frequencies -- 838.1942 838.6275 873.7476 Red. masses -- 2.4908 1.6051 1.4854 Frc consts -- 1.0310 0.6651 0.6681 IR Inten -- 0.5366 0.6105 8.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 0.01 0.01 -0.10 -0.04 -0.04 0.02 -0.01 2 6 0.06 0.03 0.09 0.01 -0.02 0.08 -0.04 0.01 -0.02 3 6 0.06 0.03 -0.09 -0.01 0.02 0.08 -0.04 0.01 0.02 4 6 0.05 0.05 -0.01 -0.01 0.10 -0.04 -0.04 0.02 0.01 5 1 0.11 0.02 -0.04 -0.20 0.16 0.01 0.19 -0.28 -0.04 6 1 0.11 0.02 0.04 0.20 -0.16 0.01 0.19 -0.28 0.04 7 6 -0.12 -0.10 0.16 0.05 -0.03 -0.03 0.05 -0.02 -0.03 8 1 -0.31 0.08 0.42 -0.10 0.02 -0.03 -0.08 0.08 0.10 9 1 0.04 0.19 -0.13 0.15 0.07 -0.04 0.12 0.11 -0.18 10 6 -0.12 -0.10 -0.16 -0.05 0.03 -0.03 0.05 -0.02 0.03 11 1 -0.31 0.08 -0.42 0.10 -0.02 -0.03 -0.08 0.08 -0.10 12 1 0.04 0.19 0.13 -0.15 -0.07 -0.04 0.12 0.11 0.18 13 1 0.27 0.01 -0.08 0.26 -0.50 0.17 -0.16 0.17 -0.01 14 1 0.27 0.01 0.08 -0.26 0.50 0.17 -0.16 0.17 0.01 15 6 0.00 0.01 0.00 0.03 -0.04 -0.03 0.04 0.07 -0.02 16 1 0.04 -0.04 0.03 -0.07 0.10 -0.08 0.30 -0.35 0.10 17 6 0.00 0.01 0.00 -0.03 0.04 -0.03 0.04 0.07 0.02 18 1 0.04 -0.04 -0.03 0.07 -0.10 -0.08 0.30 -0.35 -0.10 19 6 0.02 -0.02 0.00 0.00 -0.04 -0.02 0.02 -0.03 0.01 20 6 0.02 -0.02 0.00 0.00 0.04 -0.02 0.02 -0.03 -0.01 21 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 23 8 -0.01 0.00 0.00 0.00 0.00 0.04 -0.06 -0.05 0.00 25 26 27 A' A" A" Frequencies -- 893.1356 897.7643 910.5065 Red. masses -- 3.7133 3.8691 2.6981 Frc consts -- 1.7452 1.8373 1.3179 IR Inten -- 2.8200 102.2168 17.0060 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.03 -0.06 0.00 0.04 0.05 -0.03 2 6 0.03 -0.02 0.01 -0.04 0.00 -0.04 0.08 -0.02 0.10 3 6 0.03 -0.02 -0.01 0.04 0.00 -0.04 -0.08 0.02 0.10 4 6 0.02 -0.02 0.00 0.03 0.06 0.00 -0.04 -0.05 -0.03 5 1 -0.08 0.12 0.01 -0.10 -0.08 0.12 0.10 0.15 -0.21 6 1 -0.08 0.12 -0.01 0.10 0.08 0.12 -0.10 -0.15 -0.21 7 6 -0.03 0.01 0.02 0.11 -0.01 0.01 -0.14 -0.02 -0.03 8 1 0.02 -0.04 -0.07 0.04 0.06 0.12 -0.21 -0.09 -0.24 9 1 -0.05 -0.05 0.10 0.24 0.08 0.09 -0.24 -0.06 -0.16 10 6 -0.03 0.01 -0.02 -0.11 0.01 0.01 0.14 0.02 -0.03 11 1 0.02 -0.04 0.07 -0.04 -0.06 0.12 0.21 0.09 -0.24 12 1 -0.05 -0.05 -0.10 -0.24 -0.08 0.09 0.24 0.06 -0.16 13 1 0.05 -0.03 -0.01 0.13 -0.09 -0.02 -0.19 -0.01 0.10 14 1 0.05 -0.03 0.01 -0.13 0.09 -0.02 0.19 0.01 0.10 15 6 0.19 0.15 -0.01 -0.02 0.01 -0.03 -0.02 -0.06 -0.01 16 1 -0.10 0.54 -0.22 0.18 -0.46 0.01 -0.23 0.16 -0.18 17 6 0.19 0.15 0.01 0.02 -0.01 -0.03 0.02 0.06 -0.01 18 1 -0.10 0.54 0.22 -0.18 0.46 0.01 0.23 -0.16 -0.18 19 6 -0.05 0.02 0.05 0.04 0.04 0.12 -0.01 -0.01 0.05 20 6 -0.05 0.02 -0.05 -0.04 -0.04 0.12 0.01 0.01 0.05 21 8 -0.02 -0.04 -0.05 0.00 0.01 0.10 0.00 0.00 0.06 22 8 -0.02 -0.04 0.05 0.00 -0.01 0.10 0.00 0.00 0.06 23 8 -0.18 -0.20 0.00 0.00 0.00 -0.34 0.00 0.00 -0.17 28 29 30 A" A" A' Frequencies -- 957.0611 981.1296 985.6803 Red. masses -- 1.4996 1.7814 1.3185 Frc consts -- 0.8093 1.0103 0.7548 IR Inten -- 2.9133 8.9388 1.2073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.13 -0.04 0.04 -0.05 0.01 -0.04 2 6 -0.04 0.01 -0.08 0.00 0.00 -0.09 0.06 -0.04 -0.03 3 6 0.04 -0.01 -0.08 0.00 0.00 -0.09 0.06 -0.04 0.03 4 6 0.01 -0.01 0.03 -0.13 0.04 0.04 -0.05 0.01 0.04 5 1 0.03 -0.12 0.11 -0.34 0.54 0.12 0.16 -0.23 -0.11 6 1 -0.03 0.12 0.11 0.34 -0.54 0.12 0.16 -0.23 0.11 7 6 0.02 0.04 0.02 -0.07 0.01 0.03 -0.01 0.01 0.05 8 1 0.18 0.01 0.11 0.05 -0.03 0.04 0.02 -0.02 0.00 9 1 -0.03 -0.04 0.10 -0.12 -0.04 0.07 0.03 -0.01 0.18 10 6 -0.02 -0.04 0.02 0.07 -0.01 0.03 -0.01 0.01 -0.05 11 1 -0.18 -0.01 0.11 -0.05 0.03 0.04 0.02 -0.02 0.00 12 1 0.03 0.04 0.10 0.12 0.04 0.07 0.03 -0.01 -0.18 13 1 0.15 -0.05 -0.06 0.05 0.02 -0.09 -0.10 0.52 -0.06 14 1 -0.15 0.05 -0.06 -0.05 -0.02 -0.09 -0.10 0.52 0.06 15 6 -0.01 -0.08 0.01 -0.01 0.01 0.00 0.01 -0.03 -0.01 16 1 -0.38 0.42 -0.22 0.04 -0.05 0.04 -0.17 0.12 -0.17 17 6 0.01 0.08 0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 18 1 0.38 -0.42 -0.22 -0.04 0.05 0.04 -0.17 0.12 0.17 19 6 -0.04 -0.03 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 20 6 0.04 0.03 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 21 8 0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.00 0.00 -0.04 0.00 0.00 -0.01 0.02 0.02 0.00 31 32 33 A" A' A" Frequencies -- 1023.5774 1026.6246 1054.1653 Red. masses -- 1.6779 2.5310 1.8297 Frc consts -- 1.0358 1.5717 1.1979 IR Inten -- 3.3567 5.1386 5.8489 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.06 -0.05 -0.11 -0.09 -0.05 -0.02 -0.01 2 6 0.04 -0.04 -0.08 -0.03 0.06 -0.12 0.06 -0.08 0.02 3 6 -0.04 0.04 -0.08 -0.03 0.06 0.12 -0.06 0.08 0.02 4 6 -0.04 -0.08 0.06 -0.05 -0.11 0.09 0.05 0.02 -0.01 5 1 0.29 -0.19 -0.03 -0.24 0.08 -0.04 -0.03 -0.05 0.00 6 1 -0.29 0.19 -0.03 -0.24 0.08 0.04 0.03 0.05 0.00 7 6 -0.07 -0.05 0.03 0.06 0.03 0.14 -0.01 0.15 -0.01 8 1 -0.14 -0.03 0.02 0.25 0.04 0.31 0.39 -0.04 -0.12 9 1 0.03 0.04 0.03 0.02 0.00 0.14 -0.36 -0.22 0.06 10 6 0.07 0.05 0.03 0.06 0.03 -0.14 0.01 -0.15 -0.01 11 1 0.14 0.03 0.02 0.25 0.04 -0.31 -0.39 0.04 -0.12 12 1 -0.03 -0.04 0.03 0.02 0.00 -0.14 0.36 0.22 0.06 13 1 0.29 -0.47 0.01 0.33 0.03 0.17 0.11 -0.21 0.07 14 1 -0.29 0.47 0.01 0.33 0.03 -0.17 -0.11 0.21 0.07 15 6 0.00 0.03 -0.01 -0.01 0.02 0.02 -0.03 0.02 0.00 16 1 0.10 -0.08 0.06 0.14 -0.05 0.17 0.07 -0.20 0.03 17 6 0.00 -0.03 -0.01 -0.01 0.02 -0.02 0.03 -0.02 0.00 18 1 -0.10 0.08 0.06 0.14 -0.05 -0.17 -0.07 0.20 0.03 19 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 20 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 34 35 36 A' A" A' Frequencies -- 1068.8893 1074.9189 1114.3203 Red. masses -- 1.2653 2.3383 1.7270 Frc consts -- 0.8517 1.5919 1.2635 IR Inten -- 9.0256 17.8974 0.9160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.02 -0.01 0.00 0.03 0.05 0.10 2 6 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.06 -0.05 0.01 3 6 0.03 -0.01 0.00 -0.01 0.01 0.00 -0.06 -0.05 -0.01 4 6 -0.01 0.01 -0.01 0.02 0.01 0.00 0.03 0.05 -0.10 5 1 0.03 -0.04 0.02 -0.04 -0.01 0.02 -0.07 -0.14 0.44 6 1 0.03 -0.04 -0.02 0.04 0.01 0.02 -0.07 -0.14 -0.44 7 6 -0.02 -0.01 -0.02 0.00 0.03 0.00 0.05 0.02 0.11 8 1 -0.06 -0.02 -0.09 0.08 -0.01 -0.04 0.12 0.01 0.15 9 1 0.03 0.01 0.06 -0.07 -0.05 0.02 0.11 0.01 0.27 10 6 -0.02 -0.01 0.02 0.00 -0.03 0.00 0.05 0.02 -0.11 11 1 -0.06 -0.02 0.09 -0.08 0.01 -0.04 0.12 0.01 -0.15 12 1 0.03 0.01 -0.06 0.07 0.05 0.02 0.11 0.01 -0.27 13 1 -0.03 0.13 -0.02 -0.02 -0.03 0.01 -0.35 -0.08 -0.04 14 1 -0.03 0.13 0.02 0.02 0.03 0.01 -0.35 -0.08 0.04 15 6 -0.02 -0.02 0.08 0.13 0.07 -0.06 0.00 0.00 0.00 16 1 0.23 0.29 0.56 0.14 0.60 0.20 0.01 0.01 0.02 17 6 -0.02 -0.02 -0.08 -0.13 -0.07 -0.06 0.00 0.00 0.00 18 1 0.23 0.29 -0.56 -0.14 -0.60 0.20 0.01 0.01 -0.02 19 6 0.01 0.03 0.01 0.13 0.10 0.08 0.00 0.00 0.00 20 6 0.01 0.03 -0.01 -0.13 -0.10 0.08 0.00 0.00 0.00 21 8 0.00 0.00 0.02 0.02 0.01 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 23 8 -0.03 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 37 38 39 A" A' A' Frequencies -- 1181.4542 1186.6168 1233.3553 Red. masses -- 1.1873 1.0487 1.1280 Frc consts -- 0.9764 0.8700 1.0109 IR Inten -- 0.6781 2.1348 7.9388 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 0.01 0.00 -0.02 2 6 -0.05 -0.05 0.03 0.01 0.02 0.00 -0.02 0.04 -0.01 3 6 0.05 0.05 0.03 0.01 0.02 0.00 -0.02 0.04 0.01 4 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.01 0.00 0.02 5 1 0.15 0.17 -0.35 -0.16 -0.18 0.40 0.07 0.08 -0.19 6 1 -0.15 -0.17 -0.35 -0.16 -0.18 -0.40 0.07 0.08 0.19 7 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.04 0.01 8 1 0.04 0.01 0.05 -0.19 -0.05 -0.27 -0.21 -0.06 -0.22 9 1 0.04 0.00 0.11 0.04 0.02 0.00 0.36 0.11 0.43 10 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.01 11 1 -0.04 -0.01 0.05 -0.19 -0.05 0.27 -0.21 -0.06 0.22 12 1 -0.04 0.00 0.11 0.04 0.02 0.00 0.36 0.11 -0.43 13 1 0.47 0.28 0.05 0.36 0.16 0.02 -0.05 -0.12 0.03 14 1 -0.47 -0.28 0.05 0.36 0.16 -0.02 -0.05 -0.12 -0.03 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 16 1 0.01 0.02 0.02 -0.02 -0.07 -0.06 -0.02 -0.07 -0.04 17 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 18 1 -0.01 -0.02 0.02 -0.02 -0.07 0.06 -0.02 -0.07 0.04 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.01 0.01 20 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 40 41 42 A' A" A' Frequencies -- 1267.5919 1288.9971 1317.1279 Red. masses -- 7.3411 1.0896 2.0475 Frc consts -- 6.9498 1.0667 2.0928 IR Inten -- 296.2831 1.8941 7.0138 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.01 0.00 0.00 0.05 0.05 -0.06 2 6 -0.04 -0.04 0.01 -0.01 0.02 0.00 -0.10 -0.05 -0.02 3 6 -0.04 -0.04 -0.01 0.01 -0.02 0.00 -0.10 -0.05 0.02 4 6 0.01 0.03 0.02 -0.01 0.00 0.00 0.05 0.05 0.06 5 1 0.02 -0.03 0.03 0.00 -0.02 0.03 0.09 0.09 -0.14 6 1 0.02 -0.03 -0.03 0.00 0.02 0.03 0.09 0.09 0.14 7 6 0.02 0.02 0.03 -0.01 0.05 0.00 0.08 0.01 0.12 8 1 0.03 -0.01 -0.04 -0.15 -0.07 -0.43 -0.30 -0.08 -0.42 9 1 -0.16 -0.02 -0.27 0.21 0.04 0.48 -0.19 -0.05 -0.28 10 6 0.02 0.02 -0.03 0.01 -0.05 0.00 0.08 0.01 -0.12 11 1 0.03 -0.01 0.04 0.15 0.07 -0.43 -0.30 -0.08 0.42 12 1 -0.16 -0.02 0.27 -0.21 -0.04 0.48 -0.19 -0.05 0.28 13 1 0.08 0.10 -0.02 -0.03 0.00 -0.01 -0.01 0.04 0.01 14 1 0.08 0.10 0.02 0.03 0.00 -0.01 -0.01 0.04 -0.01 15 6 -0.10 -0.13 -0.08 0.01 0.00 0.00 0.02 -0.01 -0.03 16 1 -0.21 -0.15 -0.21 -0.02 -0.01 -0.03 0.06 0.12 0.08 17 6 -0.10 -0.13 0.08 -0.01 0.00 0.00 0.02 -0.01 0.03 18 1 -0.21 -0.15 0.21 0.02 0.01 -0.03 0.06 0.12 -0.08 19 6 0.28 0.29 0.17 0.00 0.00 0.00 -0.04 -0.02 -0.02 20 6 0.28 0.29 -0.17 0.00 0.00 0.00 -0.04 -0.02 0.02 21 8 -0.03 -0.03 0.08 0.00 0.00 0.00 0.01 0.01 0.00 22 8 -0.03 -0.03 -0.08 0.00 0.00 0.00 0.01 0.01 0.00 23 8 -0.18 -0.18 0.00 0.00 0.00 0.00 0.02 0.01 0.00 43 44 45 A" A" A" Frequencies -- 1342.3324 1369.9507 1405.9386 Red. masses -- 1.7264 1.3202 1.5946 Frc consts -- 1.8328 1.4599 1.8571 IR Inten -- 1.3362 1.0249 2.1886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.02 -0.03 0.00 0.01 -0.06 2 6 0.00 0.01 0.00 0.03 0.02 -0.01 0.09 0.04 0.04 3 6 0.00 -0.01 0.00 -0.03 -0.02 -0.01 -0.09 -0.04 0.04 4 6 0.00 -0.01 0.00 -0.02 -0.02 -0.03 0.00 -0.01 -0.06 5 1 0.00 -0.02 0.03 -0.09 -0.11 0.24 -0.15 -0.20 0.38 6 1 0.00 0.02 0.03 0.09 0.11 0.24 0.15 0.20 0.38 7 6 0.00 0.00 0.00 0.06 0.01 0.08 -0.09 -0.03 -0.05 8 1 -0.01 -0.01 -0.04 -0.23 -0.06 -0.34 0.14 0.01 0.24 9 1 0.02 0.01 0.03 -0.18 -0.04 -0.30 0.11 0.05 0.19 10 6 0.00 0.00 0.00 -0.06 -0.01 0.08 0.09 0.03 -0.05 11 1 0.01 0.01 -0.04 0.23 0.06 -0.34 -0.14 -0.01 0.24 12 1 -0.02 -0.01 0.03 0.18 0.04 -0.30 -0.11 -0.05 0.19 13 1 -0.02 0.00 0.00 0.29 0.16 -0.01 0.30 0.20 0.05 14 1 0.02 0.00 0.00 -0.29 -0.16 -0.01 -0.30 -0.20 0.05 15 6 -0.12 -0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.26 0.23 0.58 0.00 0.00 -0.01 0.01 -0.02 0.00 17 6 0.12 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.26 -0.23 0.58 0.00 0.00 -0.01 -0.01 0.02 0.00 19 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A' A' A" Frequencies -- 1430.3412 1479.2672 1523.9805 Red. masses -- 2.9876 1.9501 1.1303 Frc consts -- 3.6012 2.5141 1.5466 IR Inten -- 19.7382 3.0341 8.9325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.07 -0.04 -0.03 -0.08 -0.02 -0.03 0.02 2 6 0.07 0.01 -0.06 0.13 0.09 -0.01 0.01 0.02 -0.01 3 6 0.07 0.01 0.06 0.13 0.09 0.01 -0.01 -0.02 -0.01 4 6 -0.02 -0.03 -0.07 -0.04 -0.03 0.08 0.02 0.03 0.02 5 1 0.02 0.07 -0.10 -0.16 -0.18 0.20 0.02 0.02 -0.09 6 1 0.02 0.07 0.10 -0.16 -0.18 -0.20 -0.02 -0.02 -0.09 7 6 0.01 0.01 0.07 -0.02 -0.01 0.04 -0.04 -0.01 0.04 8 1 -0.13 -0.06 -0.20 -0.14 -0.05 -0.15 0.38 -0.25 -0.22 9 1 -0.16 -0.02 -0.24 -0.09 0.00 -0.12 0.23 0.35 -0.23 10 6 0.01 0.01 -0.07 -0.02 -0.01 -0.04 0.04 0.01 0.04 11 1 -0.13 -0.06 0.20 -0.14 -0.05 0.15 -0.38 0.25 -0.22 12 1 -0.16 -0.02 0.24 -0.09 0.00 0.12 -0.23 -0.35 -0.23 13 1 -0.27 -0.03 0.03 -0.44 -0.30 0.01 0.03 0.02 -0.01 14 1 -0.27 -0.03 -0.03 -0.44 -0.30 -0.01 -0.03 -0.02 -0.01 15 6 0.00 0.05 0.25 -0.01 -0.01 -0.08 0.00 0.00 0.00 16 1 -0.22 -0.32 -0.17 0.06 0.07 0.03 0.00 0.00 0.00 17 6 0.00 0.05 -0.25 -0.01 -0.01 0.08 0.00 0.00 0.00 18 1 -0.22 -0.32 0.17 0.06 0.07 -0.03 0.00 0.00 0.00 19 6 0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 22 8 -0.02 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A' A' A" Frequencies -- 1535.6392 1557.5264 1589.3784 Red. masses -- 1.8676 1.6724 3.1810 Frc consts -- 2.5949 2.3903 4.7345 IR Inten -- 8.5965 0.7859 10.4993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.15 -0.03 -0.04 0.13 0.14 0.14 -0.11 2 6 0.02 0.02 -0.05 0.03 0.02 -0.05 -0.15 -0.13 0.07 3 6 0.02 0.02 0.05 0.03 0.02 0.05 0.15 0.13 0.07 4 6 -0.03 -0.04 -0.15 -0.03 -0.04 -0.13 -0.14 -0.14 -0.11 5 1 0.08 0.12 -0.15 0.06 0.10 -0.13 -0.04 -0.09 0.42 6 1 0.08 0.12 0.15 0.06 0.10 0.13 0.04 0.09 0.42 7 6 -0.04 -0.01 0.05 0.05 0.01 0.00 0.02 0.02 0.00 8 1 0.31 -0.23 -0.24 -0.42 0.21 0.13 0.28 -0.09 -0.04 9 1 0.18 0.31 -0.26 -0.25 -0.32 0.15 0.11 0.15 -0.10 10 6 -0.04 -0.01 -0.05 0.05 0.01 0.00 -0.02 -0.02 0.00 11 1 0.31 -0.23 0.24 -0.42 0.21 -0.13 -0.28 0.09 -0.04 12 1 0.18 0.31 0.26 -0.25 -0.32 -0.15 -0.11 -0.15 -0.10 13 1 0.02 0.06 0.05 0.02 0.04 0.06 -0.23 -0.13 0.09 14 1 0.02 0.06 -0.05 0.02 0.04 -0.06 0.23 0.13 0.09 15 6 -0.01 0.00 -0.08 -0.01 0.00 -0.07 0.00 0.01 0.00 16 1 0.08 0.04 0.03 0.06 0.02 0.02 0.00 -0.02 -0.01 17 6 -0.01 0.00 0.08 -0.01 0.00 0.07 0.00 -0.01 0.00 18 1 0.08 0.04 -0.03 0.06 0.02 -0.02 0.00 0.02 -0.01 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A" A' A" Frequencies -- 1846.8840 1905.2379 3035.2622 Red. masses -- 12.7125 12.5294 1.0748 Frc consts -- 25.5482 26.7965 5.8339 IR Inten -- 555.1408 253.6830 11.6343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.02 8 1 0.03 -0.01 0.02 0.02 0.01 0.03 -0.02 -0.11 0.04 9 1 0.02 0.02 0.00 0.01 0.01 0.02 -0.45 0.48 0.22 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.02 11 1 -0.03 0.01 0.02 0.02 0.01 -0.03 0.02 0.11 0.04 12 1 -0.02 -0.02 0.00 0.01 0.01 -0.02 0.45 -0.48 0.22 13 1 0.00 0.04 0.00 0.01 -0.03 0.00 0.00 0.00 -0.01 14 1 0.00 -0.04 0.00 0.01 -0.03 0.00 0.00 0.00 -0.01 15 6 -0.03 -0.03 -0.05 0.02 0.03 0.04 0.00 0.00 0.00 16 1 0.05 0.04 0.11 -0.03 -0.06 -0.12 0.00 0.00 0.00 17 6 0.03 0.03 -0.05 0.02 0.03 -0.04 0.00 0.00 0.00 18 1 -0.05 -0.04 0.11 -0.03 -0.06 0.12 0.00 0.00 0.00 19 6 -0.17 -0.23 0.50 -0.15 -0.21 0.53 0.00 0.00 0.00 20 6 0.17 0.23 0.50 -0.15 -0.21 -0.53 0.00 0.00 0.00 21 8 -0.09 -0.13 -0.34 0.08 0.12 0.32 0.00 0.00 0.00 22 8 0.09 0.13 -0.34 0.08 0.12 -0.32 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 55 56 57 A' A" A' Frequencies -- 3052.4251 3102.2861 3115.5599 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1825 6.2506 IR Inten -- 28.7430 3.3907 9.6832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 -0.03 -0.02 -0.01 -0.06 0.02 -0.01 -0.06 0.02 8 1 -0.04 -0.17 0.06 0.21 0.62 -0.25 0.21 0.60 -0.25 9 1 -0.44 0.47 0.21 -0.07 0.06 0.04 -0.12 0.11 0.06 10 6 0.04 -0.03 0.02 0.01 0.06 0.02 -0.01 -0.06 -0.02 11 1 -0.04 -0.17 -0.06 -0.21 -0.62 -0.25 0.21 0.60 0.25 12 1 -0.44 0.47 -0.21 0.07 -0.06 0.04 -0.12 0.11 -0.06 13 1 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 14 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A' A" Frequencies -- 3173.7264 3184.8058 3195.2719 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5730 IR Inten -- 1.0191 7.2331 15.7582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 -0.03 -0.02 -0.02 -0.02 -0.01 -0.01 2 6 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.01 -0.06 3 6 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 4 6 0.04 0.03 -0.03 -0.03 -0.02 0.02 0.02 0.01 -0.01 5 1 0.46 0.32 0.32 0.35 0.24 0.24 0.21 0.15 0.14 6 1 -0.46 -0.32 0.32 0.35 0.24 -0.24 -0.21 -0.15 0.14 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 0.01 0.02 -0.01 -0.01 -0.02 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 0.02 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 0.03 -0.03 -0.29 -0.05 0.06 0.50 -0.06 0.08 0.63 14 1 -0.03 0.03 -0.29 -0.05 0.06 -0.50 0.06 -0.08 0.63 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A' A" A' Frequencies -- 3201.7827 3266.1450 3279.2716 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8489 6.9617 IR Inten -- 13.3680 1.4679 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.36 -0.25 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.36 -0.25 0.25 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 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.06 0.48 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 -0.05 0.06 -0.48 0.00 0.00 -0.01 0.00 0.00 0.01 15 6 0.00 0.00 0.00 -0.05 -0.02 0.04 -0.05 -0.02 0.04 16 1 0.00 0.00 0.00 0.53 0.20 -0.42 0.53 0.20 -0.42 17 6 0.00 0.00 0.00 0.05 0.02 0.04 -0.05 -0.02 -0.04 18 1 0.00 0.00 0.00 -0.53 -0.20 -0.42 0.53 0.20 0.42 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.114762104.345062731.95217 X 0.00015 0.00000 1.00000 Y 1.00000 0.00000 -0.00015 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03170 Rotational constants (GHZ): 1.19589 0.85763 0.66060 1 imaginary frequencies ignored. Zero-point vibrational energy 475998.5 (Joules/Mol) 113.76636 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.55 156.96 195.24 232.52 261.30 (Kelvin) 321.46 342.33 524.04 585.41 596.04 759.64 804.56 852.29 865.24 902.95 1019.64 1054.07 1070.87 1100.64 1190.15 1205.97 1206.60 1257.13 1285.02 1291.68 1310.01 1377.00 1411.62 1418.17 1472.70 1477.08 1516.71 1537.89 1546.57 1603.26 1699.85 1707.27 1774.52 1823.78 1854.58 1895.05 1931.31 1971.05 2022.83 2057.94 2128.33 2192.67 2209.44 2240.93 2286.76 2657.25 2741.21 4367.06 4391.75 4463.49 4482.59 4566.28 4582.22 4597.28 4606.65 4699.25 4718.13 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487662 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.072 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.844 28.094 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192124D-66 -66.716419 -153.620233 Total V=0 0.472936D+17 16.674802 38.395151 Vib (Bot) 0.195102D-80 -80.709738 -185.841039 Vib (Bot) 1 0.388414D+01 0.589295 1.356901 Vib (Bot) 2 0.187780D+01 0.273650 0.630103 Vib (Bot) 3 0.150016D+01 0.176137 0.405570 Vib (Bot) 4 0.125030D+01 0.097015 0.223386 Vib (Bot) 5 0.110530D+01 0.043479 0.100114 Vib (Bot) 6 0.884043D+00 -0.053527 -0.123249 Vib (Bot) 7 0.824883D+00 -0.083608 -0.192514 Vib (Bot) 8 0.501814D+00 -0.299458 -0.689527 Vib (Bot) 9 0.435836D+00 -0.360677 -0.830488 Vib (Bot) 10 0.425700D+00 -0.370896 -0.854021 Vib (Bot) 11 0.303479D+00 -0.517872 -1.192443 Vib (Bot) 12 0.278156D+00 -0.555711 -1.279572 Vib (Bot) 13 0.254047D+00 -0.595086 -1.370237 Vib (Bot) 14 0.247949D+00 -0.605637 -1.394531 Vib (V=0) 0.480268D+03 2.681484 6.174345 Vib (V=0) 1 0.441619D+01 0.645048 1.485277 Vib (V=0) 2 0.244323D+01 0.387964 0.893321 Vib (V=0) 3 0.208129D+01 0.318332 0.732987 Vib (V=0) 4 0.184657D+01 0.266366 0.613331 Vib (V=0) 5 0.171313D+01 0.233790 0.538321 Vib (V=0) 6 0.151564D+01 0.180597 0.415840 Vib (V=0) 7 0.146459D+01 0.165716 0.381575 Vib (V=0) 8 0.120839D+01 0.082207 0.189289 Vib (V=0) 9 0.116329D+01 0.065688 0.151252 Vib (V=0) 10 0.115667D+01 0.063211 0.145548 Vib (V=0) 11 0.108489D+01 0.035387 0.081481 Vib (V=0) 12 0.107216D+01 0.030261 0.069678 Vib (V=0) 13 0.106084D+01 0.025649 0.059060 Vib (V=0) 14 0.105810D+01 0.024528 0.056478 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105439D+07 6.023003 13.868476 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009700 -0.000008912 -0.000062258 2 6 0.000000919 -0.000000232 0.000008347 3 6 0.000000919 -0.000000232 -0.000008347 4 6 0.000009700 -0.000008912 0.000062258 5 1 -0.000001913 0.000001421 0.000002015 6 1 -0.000001913 0.000001421 -0.000002015 7 6 0.000002314 0.000012950 0.000000969 8 1 0.000000518 -0.000000639 -0.000000277 9 1 -0.000002399 -0.000002720 0.000001215 10 6 0.000002314 0.000012950 -0.000000969 11 1 0.000000518 -0.000000639 0.000000277 12 1 -0.000002399 -0.000002720 -0.000001215 13 1 0.000001124 -0.000003130 -0.000002394 14 1 0.000001124 -0.000003130 0.000002394 15 6 0.000000774 -0.000003687 -0.000044228 16 1 -0.000002771 -0.000000818 -0.000001621 17 6 0.000000774 -0.000003687 0.000044228 18 1 -0.000002771 -0.000000818 0.000001621 19 6 -0.000007470 0.000002521 -0.000000451 20 6 -0.000007470 0.000002521 0.000000451 21 8 -0.000000469 0.000005275 0.000007786 22 8 -0.000000469 0.000005275 -0.000007786 23 8 -0.000000653 -0.000004062 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062258 RMS 0.000013702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041050 RMS 0.000005052 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 --- -0.02458 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02285 0.02597 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05815 Eigenvalues --- 0.06218 0.07299 0.07360 0.08267 0.08858 Eigenvalues --- 0.09445 0.10768 0.11292 0.11881 0.11936 Eigenvalues --- 0.13452 0.14327 0.17468 0.19093 0.23430 Eigenvalues --- 0.24004 0.25082 0.25556 0.26362 0.27710 Eigenvalues --- 0.28979 0.32630 0.33004 0.33402 0.34281 Eigenvalues --- 0.34290 0.34509 0.35676 0.35821 0.35945 Eigenvalues --- 0.35994 0.37650 0.37709 0.40601 0.41700 Eigenvalues --- 0.44484 0.90754 0.91719 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D1 1 0.56496 0.56496 -0.14565 0.14565 0.13613 D29 D35 D13 D30 D4 1 -0.13613 0.12919 -0.12919 -0.12453 0.12453 Angle between quadratic step and forces= 66.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.81D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62938 0.00001 0.00000 0.00000 0.00000 2.62938 R2 2.65225 -0.00004 0.00000 -0.00013 -0.00013 2.65213 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R5 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R6 4.32841 -0.00001 0.00000 0.00014 0.00014 4.32855 R7 2.62938 0.00001 0.00000 0.00000 0.00000 2.62938 R8 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R9 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R10 4.32841 -0.00001 0.00000 0.00014 0.00014 4.32855 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R13 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.94491 0.00000 0.00000 0.00001 0.00001 2.94492 R15 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R16 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R17 2.04114 0.00000 0.00000 0.00000 0.00000 2.04113 R18 2.64158 0.00003 0.00000 0.00008 0.00008 2.64165 R19 2.79573 -0.00001 0.00000 -0.00003 -0.00003 2.79571 R20 2.04114 0.00000 0.00000 0.00000 0.00000 2.04113 R21 2.79573 -0.00001 0.00000 -0.00003 -0.00003 2.79571 R22 2.27172 -0.00001 0.00000 0.00000 0.00000 2.27172 R23 2.64595 0.00000 0.00000 -0.00001 -0.00001 2.64595 R24 2.27172 -0.00001 0.00000 0.00000 0.00000 2.27172 R25 2.64595 0.00000 0.00000 -0.00001 -0.00001 2.64595 A1 2.06949 0.00001 0.00000 0.00004 0.00004 2.06954 A2 2.09752 0.00000 0.00000 -0.00003 -0.00003 2.09749 A3 2.08822 0.00000 0.00000 0.00003 0.00003 2.08825 A4 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A5 2.08813 0.00001 0.00000 0.00004 0.00004 2.08817 A6 1.65444 0.00000 0.00000 -0.00007 -0.00007 1.65437 A7 2.02651 0.00000 0.00000 0.00001 0.00001 2.02652 A8 1.73074 0.00000 0.00000 -0.00002 -0.00002 1.73072 A9 1.71671 0.00000 0.00000 -0.00002 -0.00002 1.71670 A10 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A11 2.08813 0.00001 0.00000 0.00004 0.00004 2.08817 A12 1.65444 0.00000 0.00000 -0.00007 -0.00007 1.65437 A13 2.02651 0.00000 0.00000 0.00001 0.00001 2.02652 A14 1.73074 0.00000 0.00000 -0.00002 -0.00002 1.73072 A15 1.71671 0.00000 0.00000 -0.00002 -0.00002 1.71670 A16 2.06949 0.00001 0.00000 0.00004 0.00004 2.06954 A17 2.08822 0.00000 0.00000 0.00003 0.00003 2.08825 A18 2.09752 0.00000 0.00000 -0.00003 -0.00003 2.09749 A19 1.93411 0.00000 0.00000 -0.00003 -0.00003 1.93408 A20 1.85767 0.00000 0.00000 0.00006 0.00006 1.85773 A21 1.96955 0.00000 0.00000 0.00001 0.00001 1.96957 A22 1.83991 0.00000 0.00000 -0.00003 -0.00003 1.83987 A23 1.94929 0.00000 0.00000 -0.00004 -0.00004 1.94925 A24 1.90615 0.00000 0.00000 0.00003 0.00003 1.90618 A25 1.96955 0.00000 0.00000 0.00001 0.00001 1.96957 A26 1.93411 0.00000 0.00000 -0.00003 -0.00003 1.93408 A27 1.85767 0.00000 0.00000 0.00006 0.00006 1.85773 A28 1.94929 0.00000 0.00000 -0.00004 -0.00004 1.94925 A29 1.90615 0.00000 0.00000 0.00003 0.00003 1.90618 A30 1.83991 0.00000 0.00000 -0.00003 -0.00003 1.83987 A31 1.58861 0.00000 0.00000 -0.00005 -0.00005 1.58856 A32 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A33 1.73309 0.00000 0.00000 -0.00007 -0.00007 1.73302 A34 2.20578 0.00000 0.00000 0.00005 0.00005 2.20583 A35 2.08126 0.00000 0.00000 0.00003 0.00003 2.08129 A36 1.87254 0.00000 0.00000 -0.00001 -0.00001 1.87252 A37 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A38 1.58861 0.00000 0.00000 -0.00005 -0.00005 1.58856 A39 1.73309 0.00000 0.00000 -0.00007 -0.00007 1.73302 A40 2.20578 0.00000 0.00000 0.00005 0.00005 2.20583 A41 1.87254 0.00000 0.00000 -0.00001 -0.00001 1.87252 A42 2.08126 0.00000 0.00000 0.00003 0.00003 2.08129 A43 2.27666 0.00000 0.00000 -0.00002 -0.00002 2.27664 A44 1.88592 0.00000 0.00000 0.00002 0.00002 1.88594 A45 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A46 2.27666 0.00000 0.00000 -0.00002 -0.00002 2.27664 A47 1.88592 0.00000 0.00000 0.00002 0.00002 1.88594 A48 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.89919 0.00000 0.00000 0.00000 0.00000 1.89919 D1 -0.62130 0.00000 0.00000 0.00010 0.00010 -0.62120 D2 2.97010 0.00000 0.00000 -0.00002 -0.00002 2.97008 D3 1.18201 0.00000 0.00000 0.00004 0.00004 1.18205 D4 2.77290 0.00000 0.00000 -0.00008 -0.00008 2.77282 D5 0.08111 0.00000 0.00000 -0.00019 -0.00019 0.08092 D6 -1.70698 0.00000 0.00000 -0.00014 -0.00014 -1.70712 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.89037 0.00000 0.00000 -0.00017 -0.00017 -2.89053 D9 2.89037 0.00000 0.00000 0.00017 0.00017 2.89053 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.78884 0.00000 0.00000 -0.00017 -0.00017 2.78868 D12 -1.50249 0.00000 0.00000 -0.00019 -0.00019 -1.50268 D13 0.58802 0.00000 0.00000 -0.00010 -0.00010 0.58792 D14 -0.78712 0.00000 0.00000 -0.00005 -0.00005 -0.78717 D15 1.20473 0.00000 0.00000 -0.00007 -0.00007 1.20466 D16 -2.98794 0.00000 0.00000 0.00001 0.00001 -2.98793 D17 1.02922 0.00000 0.00000 -0.00008 -0.00008 1.02914 D18 3.02107 0.00000 0.00000 -0.00010 -0.00010 3.02097 D19 -1.17160 0.00000 0.00000 -0.00002 -0.00002 -1.17162 D20 -1.01529 0.00000 0.00000 0.00002 0.00002 -1.01528 D21 1.23151 0.00001 0.00000 0.00005 0.00005 1.23156 D22 -2.95949 0.00001 0.00000 0.00006 0.00006 -2.95943 D23 1.09236 0.00000 0.00000 0.00000 0.00000 1.09235 D24 -2.94403 0.00000 0.00000 0.00003 0.00003 -2.94400 D25 -0.85184 0.00000 0.00000 0.00004 0.00004 -0.85180 D26 -3.12588 0.00000 0.00000 0.00000 0.00000 -3.12588 D27 -0.87908 0.00000 0.00000 0.00003 0.00003 -0.87905 D28 1.21311 0.00000 0.00000 0.00004 0.00004 1.21315 D29 0.62130 0.00000 0.00000 -0.00010 -0.00010 0.62120 D30 -2.77290 0.00000 0.00000 0.00008 0.00008 -2.77282 D31 -2.97010 0.00000 0.00000 0.00002 0.00002 -2.97008 D32 -0.08111 0.00000 0.00000 0.00019 0.00019 -0.08092 D33 -1.18201 0.00000 0.00000 -0.00004 -0.00004 -1.18205 D34 1.70698 0.00000 0.00000 0.00014 0.00014 1.70712 D35 -0.58802 0.00000 0.00000 0.00010 0.00010 -0.58792 D36 -2.78884 0.00000 0.00000 0.00017 0.00017 -2.78868 D37 1.50249 0.00000 0.00000 0.00019 0.00019 1.50268 D38 2.98794 0.00000 0.00000 -0.00001 -0.00001 2.98793 D39 0.78712 0.00000 0.00000 0.00005 0.00005 0.78717 D40 -1.20473 0.00000 0.00000 0.00007 0.00007 -1.20466 D41 1.17160 0.00000 0.00000 0.00002 0.00002 1.17162 D42 -1.02922 0.00000 0.00000 0.00008 0.00008 -1.02914 D43 -3.02107 0.00000 0.00000 0.00010 0.00010 -3.02097 D44 -1.23151 -0.00001 0.00000 -0.00005 -0.00005 -1.23156 D45 1.01529 0.00000 0.00000 -0.00002 -0.00002 1.01528 D46 2.95949 -0.00001 0.00000 -0.00006 -0.00006 2.95943 D47 2.94403 0.00000 0.00000 -0.00003 -0.00003 2.94400 D48 -1.09236 0.00000 0.00000 0.00000 0.00000 -1.09235 D49 0.85184 0.00000 0.00000 -0.00004 -0.00004 0.85180 D50 0.87908 0.00000 0.00000 -0.00003 -0.00003 0.87905 D51 3.12588 0.00000 0.00000 0.00000 0.00000 3.12588 D52 -1.21311 0.00000 0.00000 -0.00004 -0.00004 -1.21315 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.19265 0.00000 0.00000 -0.00006 -0.00006 2.19260 D55 -2.06236 0.00000 0.00000 -0.00010 -0.00010 -2.06246 D56 -2.19265 0.00000 0.00000 0.00006 0.00006 -2.19260 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02817 0.00000 0.00000 -0.00005 -0.00005 2.02813 D59 2.06236 0.00000 0.00000 0.00010 0.00010 2.06246 D60 -2.02817 0.00000 0.00000 0.00005 0.00005 -2.02813 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -1.82129 0.00000 0.00000 0.00005 0.00005 -1.82124 D64 1.84613 0.00000 0.00000 -0.00009 -0.00009 1.84605 D65 1.82129 0.00000 0.00000 -0.00005 -0.00005 1.82124 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.61576 0.00000 0.00000 -0.00014 -0.00014 -2.61590 D68 -1.84613 0.00000 0.00000 0.00009 0.00009 -1.84605 D69 2.61576 0.00000 0.00000 0.00014 0.00014 2.61590 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.25484 0.00000 0.00000 -0.00005 -0.00005 1.25479 D72 -1.86520 0.00000 0.00000 -0.00003 -0.00003 -1.86523 D73 -0.42857 0.00000 0.00000 0.00005 0.00005 -0.42852 D74 2.73458 0.00000 0.00000 0.00006 0.00006 2.73464 D75 -3.08863 0.00000 0.00000 -0.00009 -0.00009 -3.08872 D76 0.07452 0.00000 0.00000 -0.00008 -0.00008 0.07445 D77 -1.25484 0.00000 0.00000 0.00005 0.00005 -1.25479 D78 1.86520 0.00000 0.00000 0.00003 0.00003 1.86523 D79 3.08863 0.00000 0.00000 0.00009 0.00009 3.08872 D80 -0.07452 0.00000 0.00000 0.00008 0.00008 -0.07445 D81 0.42857 0.00000 0.00000 -0.00005 -0.00005 0.42852 D82 -2.73458 0.00000 0.00000 -0.00006 -0.00006 -2.73464 D83 0.12245 0.00000 0.00000 -0.00013 -0.00013 0.12233 D84 -3.03838 0.00000 0.00000 -0.00014 -0.00014 -3.03852 D85 -0.12245 0.00000 0.00000 0.00013 0.00013 -0.12233 D86 3.03838 0.00000 0.00000 0.00014 0.00014 3.03852 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.124018D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4035 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5145 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,10) 1.5145 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,15) 2.2905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0935 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0979 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5584 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0801 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3979 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4794 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0801 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4794 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2021 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4002 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4002 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5733 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1793 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6462 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.3299 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.6412 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.7924 -DE/DX = 0.0 ! ! A7 A(7,2,14) 116.1104 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.1639 -DE/DX = 0.0 ! ! A9 A(14,2,17) 98.3605 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.3299 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.6412 -DE/DX = 0.0 ! ! A12 A(4,3,15) 94.7924 -DE/DX = 0.0 ! ! A13 A(10,3,13) 116.1104 -DE/DX = 0.0 ! ! A14 A(10,3,15) 99.1639 -DE/DX = 0.0 ! ! A15 A(13,3,15) 98.3605 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5733 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6462 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1793 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.8162 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.4369 -DE/DX = 0.0 ! ! A21 A(2,7,10) 112.8471 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.4189 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.686 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2143 -DE/DX = 0.0 ! ! A25 A(3,10,7) 112.8471 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.8162 -DE/DX = 0.0 ! ! A27 A(3,10,12) 106.4369 -DE/DX = 0.0 ! ! A28 A(7,10,11) 111.686 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.2143 -DE/DX = 0.0 ! ! A30 A(11,10,12) 105.4189 -DE/DX = 0.0 ! ! A31 A(3,15,16) 91.0207 -DE/DX = 0.0 ! ! A32 A(3,15,17) 106.9643 -DE/DX = 0.0 ! ! A33 A(3,15,20) 99.2988 -DE/DX = 0.0 ! ! A34 A(16,15,17) 126.3819 -DE/DX = 0.0 ! ! A35 A(16,15,20) 119.2474 -DE/DX = 0.0 ! ! A36 A(17,15,20) 107.2885 -DE/DX = 0.0 ! ! A37 A(2,17,15) 106.9643 -DE/DX = 0.0 ! ! A38 A(2,17,18) 91.0207 -DE/DX = 0.0 ! ! A39 A(2,17,19) 99.2988 -DE/DX = 0.0 ! ! A40 A(15,17,18) 126.3819 -DE/DX = 0.0 ! ! A41 A(15,17,19) 107.2885 -DE/DX = 0.0 ! ! A42 A(18,17,19) 119.2474 -DE/DX = 0.0 ! ! A43 A(17,19,22) 130.4432 -DE/DX = 0.0 ! ! A44 A(17,19,23) 108.055 -DE/DX = 0.0 ! ! A45 A(22,19,23) 121.4905 -DE/DX = 0.0 ! ! A46 A(15,20,21) 130.4432 -DE/DX = 0.0 ! ! A47 A(15,20,23) 108.055 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.4905 -DE/DX = 0.0 ! ! A49 A(19,23,20) 108.8154 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -35.5977 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 170.1742 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 67.7242 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 158.8753 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 4.6472 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -97.8028 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -165.6059 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 165.6059 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 159.7888 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -86.0866 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 33.6911 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.0988 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.0258 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -171.1965 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 58.9699 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.0945 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -67.1278 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -58.1721 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 70.5602 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -169.5665 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 62.5874 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -168.6803 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) -48.8071 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -179.0996 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -50.3674 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) 69.5059 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 35.5977 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -158.8753 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -170.1742 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) -4.6472 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -67.7242 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 97.8028 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -33.6911 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -159.7888 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 86.0866 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 171.1965 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.0988 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.0258 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 67.1278 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -58.9699 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -173.0945 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -70.5602 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 58.1721 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) 169.5665 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 168.6803 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -62.5874 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) 48.8071 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 50.3674 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 179.0996 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) -69.5059 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 125.6298 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -118.1644 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -125.6298 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2058 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 118.1644 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2058 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -104.3525 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 105.7757 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 104.3525 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -149.8719 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -105.7757 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 149.8719 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 71.8968 -DE/DX = 0.0 ! ! D72 D(3,15,20,23) -106.8679 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -24.5553 -DE/DX = 0.0 ! ! D74 D(16,15,20,23) 156.6799 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -176.9654 -DE/DX = 0.0 ! ! D76 D(17,15,20,23) 4.2699 -DE/DX = 0.0 ! ! D77 D(2,17,19,22) -71.8968 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) 106.8679 -DE/DX = 0.0 ! ! D79 D(15,17,19,22) 176.9654 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -4.2699 -DE/DX = 0.0 ! ! D81 D(18,17,19,22) 24.5553 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) -156.6799 -DE/DX = 0.0 ! ! D83 D(17,19,23,20) 7.016 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -174.0864 -DE/DX = 0.0 ! ! D85 D(15,20,23,19) -7.016 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) 174.0864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d)|C10H10O3|ZG1312|30 -Nov-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||Title Card Required||0,1|C,0.6401509941,2.3691986831,0.70 17557966|C,-0.1458929176,1.4336372732,1.3672416089|C,-0.1458929176,1.4 336372732,-1.3672416089|C,0.6401509941,2.3691986831,-0.7017557966|H,1. 4090808712,2.9190788845,1.2397785258|H,1.4090808712,2.9190788845,-1.23 97785258|C,-1.4837781822,1.0360678743,0.7791892182|H,-1.815933822,0.07 5766082,1.1832652647|H,-2.2132209453,1.7728206519,1.1405211303|C,-1.48 37781822,1.0360678743,-0.7791892182|H,-1.815933822,0.075766082,-1.1832 652647|H,-2.2132209453,1.7728206519,-1.1405211303|H,-0.0397035028,1.30 92866574,-2.4423354736|H,-0.0397035028,1.3092866574,2.4423354736|C,1.0 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Job cpu time: 0 days 0 hours 4 minutes 35.0 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 23:34:03 2015.