Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\E NDO\TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.82351 -0.70019 1.48154 C 1.05349 -1.35438 0.24709 C 1.01818 1.34926 0.25402 C 0.80912 0.6826 1.48772 H 0.47869 -1.26418 2.34538 H 0.45296 1.23224 2.35598 C -0.71973 -0.70988 -0.88442 H -0.4844 -1.28897 -1.77153 C -0.71552 0.71743 -0.86828 H -0.49053 1.30661 -1.75218 H 0.90136 2.43193 0.23301 H 0.95019 -2.43784 0.21301 C 2.07401 0.79177 -0.68766 H 1.9231 1.19054 -1.69953 H 3.05639 1.16159 -0.3649 C 2.08729 -0.76605 -0.6985 H 1.93106 -1.1539 -1.71379 H 3.08067 -1.12272 -0.39414 O -1.8552 -1.1484 -0.21423 O -1.85678 1.14262 -0.19308 C -2.46989 -0.00778 0.37149 H -2.32545 -0.01924 1.45926 H -3.54086 -0.00655 0.12988 Add virtual bond connecting atoms C7 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4159 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5195 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4178 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1597 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5206 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0876 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0852 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4274 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3895 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0858 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3925 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.098 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0982 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5579 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.098 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0985 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4219 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4206 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0974 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.8782 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2859 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7712 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 100.4945 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.1384 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 118.305 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 101.4739 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 96.5965 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.4869 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 101.3173 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 117.9293 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 117.9599 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 101.2262 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.3719 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.2746 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.6942 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.8189 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.3533 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 95.1246 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.5435 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 108.5498 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 122.8324 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 113.77 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.2119 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.504 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 95.6201 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 108.4575 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 122.2746 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 107.9616 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 113.5057 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.005 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.3995 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.1372 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7528 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9718 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.339 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.1493 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.989 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.4882 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.0038 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2969 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.6743 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.3836 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.4064 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.4166 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.0616 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.3867 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.2179 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.4293 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.2762 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -63.7664 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -172.9436 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 39.6755 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 104.5267 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -4.6504 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -152.0313 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.3636 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 168.2354 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -167.8701 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0018 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -177.242 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.2806 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -60.0512 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -55.4386 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.084 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 61.7522 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 62.3027 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.1747 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 179.4934 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -37.3523 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -161.3987 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 83.4659 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.3438 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.7026 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.838 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 174.4228 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 50.3764 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -64.759 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.213 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.7178 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 173.5311 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.6003 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -40.5237 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 151.5454 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.2313 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 177.3528 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 60.2657 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.0148 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 55.5693 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -61.5178 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.3014 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -62.1145 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -179.2017 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 162.5934 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -82.2184 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 38.5852 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.5736 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.7618 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.4345 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -50.5776 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 64.6106 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -174.5858 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0968 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 108.6041 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -116.9187 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -107.7082 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.9927 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 135.47 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 116.4608 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -134.8383 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.3611 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 107.7963 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -147.6824 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -7.455 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.1622 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 8.0393 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 146.9011 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.6932 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 122.7857 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -121.0431 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.1605 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.6815 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.4896 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.5661 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -116.955 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.7839 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 12.3904 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -107.6197 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 131.0739 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -12.6169 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 107.2937 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -131.273 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.823512 -0.700189 1.481543 2 6 0 1.053492 -1.354376 0.247090 3 6 0 1.018180 1.349264 0.254023 4 6 0 0.809115 0.682603 1.487724 5 1 0 0.478688 -1.264184 2.345381 6 1 0 0.452955 1.232243 2.355977 7 6 0 -0.719731 -0.709878 -0.884415 8 1 0 -0.484398 -1.288973 -1.771532 9 6 0 -0.715522 0.717431 -0.868278 10 1 0 -0.490527 1.306611 -1.752177 11 1 0 0.901363 2.431927 0.233006 12 1 0 0.950185 -2.437841 0.213007 13 6 0 2.074006 0.791768 -0.687661 14 1 0 1.923095 1.190540 -1.699530 15 1 0 3.056387 1.161593 -0.364896 16 6 0 2.087288 -0.766047 -0.698501 17 1 0 1.931060 -1.153903 -1.713794 18 1 0 3.080670 -1.122724 -0.394144 19 8 0 -1.855202 -1.148404 -0.214231 20 8 0 -1.856780 1.142620 -0.193083 21 6 0 -2.469892 -0.007779 0.371487 22 1 0 -2.325451 -0.019240 1.459263 23 1 0 -3.540860 -0.006547 0.129882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415883 0.000000 3 C 2.396864 2.703879 0.000000 4 C 1.382881 2.397535 1.417802 0.000000 5 H 1.087755 2.177466 3.390419 2.152844 0.000000 6 H 2.153193 3.390965 2.179767 1.087574 2.496582 7 C 2.824792 2.200000 2.925140 3.146969 3.489276 8 H 3.555249 2.538546 3.649782 4.022815 4.228135 9 C 3.146416 2.943780 2.159744 2.806506 3.959866 10 H 4.026275 3.669048 2.510549 3.546183 4.933391 11 H 3.372693 3.789384 1.089150 2.154753 4.278086 12 H 2.155148 1.088912 3.787937 3.373718 2.479274 13 C 2.914638 2.553653 1.520638 2.518763 3.996414 14 H 3.860462 3.319960 2.158804 3.414314 4.947048 15 H 3.444024 3.273563 2.138357 2.951587 4.458086 16 C 2.520726 1.519542 2.554376 2.917515 3.478642 17 H 3.412140 2.157633 3.312325 3.857620 4.312592 18 H 2.965046 2.138760 3.284008 3.458409 3.780915 19 O 3.201883 2.952244 3.835874 3.653467 3.465842 20 O 3.658454 3.859848 2.916848 3.184921 4.206057 21 C 3.543750 3.773994 3.744597 3.531926 3.764165 22 H 3.221825 3.830040 3.808579 3.212304 3.193476 23 H 4.621241 4.789410 4.757991 4.608790 4.758871 6 7 8 9 10 6 H 0.000000 7 C 3.955650 0.000000 8 H 4.926611 1.085223 0.000000 9 C 3.467880 1.427406 2.212452 0.000000 10 H 4.215758 2.207209 2.595663 1.085833 0.000000 11 H 2.479378 3.707764 4.447876 2.601277 2.672947 12 H 4.278910 2.641744 2.704870 3.728203 4.467496 13 C 3.476429 3.177832 3.471266 2.796357 2.824020 14 H 4.313953 3.355671 3.456760 2.806619 2.416985 15 H 3.766431 4.246336 4.530017 3.831184 3.811322 16 C 3.999255 2.813730 2.835210 3.175732 3.471495 17 H 4.943837 2.812778 2.419920 3.349804 3.452490 18 H 4.473692 3.854070 3.825513 4.245238 4.527623 19 O 4.195359 1.389513 2.079435 2.282102 3.202298 20 O 3.441019 2.280914 3.207425 1.392531 2.079499 21 C 3.744181 2.265678 3.190012 2.267325 3.186763 22 H 3.176452 2.923721 3.929343 2.924381 3.929144 23 H 4.737157 3.079325 3.821250 3.082694 3.817206 11 12 13 14 15 11 H 0.000000 12 H 4.870054 0.000000 13 C 2.216493 3.536177 0.000000 14 H 2.513896 4.215389 1.098031 0.000000 15 H 2.572035 4.210224 1.098190 1.751124 0.000000 16 C 3.535698 2.217824 1.557909 2.203917 2.183172 17 H 4.208145 2.514592 2.204318 2.344500 2.906443 18 H 4.216425 2.576263 2.182843 2.897448 2.284633 19 O 4.540643 3.116950 4.407616 4.685328 5.429778 20 O 3.074283 4.567676 3.977283 4.069292 4.916207 21 C 4.163737 4.198481 4.733717 5.002341 5.696442 22 H 4.233705 4.258236 4.962080 5.430625 5.803973 23 H 5.068544 5.107601 5.729957 5.885114 6.718112 16 17 18 19 20 16 C 0.000000 17 H 1.098025 0.000000 18 H 1.098481 1.750443 0.000000 19 O 3.990481 4.072407 4.939217 0.000000 20 O 4.410684 4.683408 5.436048 2.291122 0.000000 21 C 4.742123 5.003037 5.712970 1.421948 1.420586 22 H 4.968494 5.428963 5.820562 2.072855 2.073600 23 H 5.739260 5.887060 6.735363 2.064871 2.064223 21 22 23 21 C 0.000000 22 H 1.097384 0.000000 23 H 1.097883 1.801287 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823512 0.700189 1.481543 2 6 0 -1.053492 1.354376 0.247090 3 6 0 -1.018180 -1.349264 0.254023 4 6 0 -0.809115 -0.682603 1.487724 5 1 0 -0.478688 1.264184 2.345381 6 1 0 -0.452955 -1.232243 2.355977 7 6 0 0.719731 0.709878 -0.884415 8 1 0 0.484398 1.288973 -1.771532 9 6 0 0.715522 -0.717431 -0.868278 10 1 0 0.490527 -1.306611 -1.752177 11 1 0 -0.901363 -2.431927 0.233006 12 1 0 -0.950185 2.437841 0.213007 13 6 0 -2.074006 -0.791768 -0.687661 14 1 0 -1.923095 -1.190540 -1.699530 15 1 0 -3.056387 -1.161593 -0.364896 16 6 0 -2.087288 0.766047 -0.698501 17 1 0 -1.931060 1.153903 -1.713794 18 1 0 -3.080670 1.122724 -0.394144 19 8 0 1.855202 1.148404 -0.214231 20 8 0 1.856780 -1.142620 -0.193083 21 6 0 2.469892 0.007779 0.371487 22 1 0 2.325451 0.019240 1.459263 23 1 0 3.540860 0.006547 0.129882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9370652 1.0076329 0.9417748 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.556212107572 1.323165801452 2.799710454957 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.990811265108 2.559400091713 0.466932361038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.924081497693 -2.549739073360 0.480033832318 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.529005844101 -1.289932378581 2.811390852185 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.904589133087 2.388961860931 4.432127698137 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.855961033767 -2.328601482112 4.452151236241 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.360094519788 1.341475219940 -1.671302206952 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 0.915379651546 2.435806195909 -3.347710384779 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 1.352140534849 -1.355747896687 -1.640807696346 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.926961550889 -2.469136719539 -3.311134735477 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -1.703329456851 -4.595675648015 0.440317458183 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.795589230603 4.606852207041 0.402524825251 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -3.919303431816 -1.496224218757 -1.299491031403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -3.634123007038 -2.249794101716 -3.211646323759 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -5.775734513040 -2.195092097996 -0.689553576122 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -3.944402634996 1.447619498132 -1.319975662683 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -3.649174466021 2.180561103157 -3.238601377319 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -5.821622528436 2.121641434871 -0.744824286056 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.505823780839 2.170169160543 -0.404837988311 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.508805563788 -2.159238763466 -0.364874060052 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.667419435455 0.014700235248 0.702008622791 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 4.394465504120 0.036358399374 2.757607356717 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 6.691255652430 0.012371996874 0.245441340455 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0985374405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = 0.753666832293E-02 A.U. after 18 cycles NFock= 17 Conv=0.88D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.28D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.13D-04 Max=8.71D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.13D-05 Max=6.10D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.52D-06 Max=8.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.47D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.04D-07 Max=7.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=1.23D-07 Max=1.65D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=2.12D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.82D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18534 -1.07990 -1.07296 -0.96857 -0.95561 Alpha occ. eigenvalues -- -0.93542 -0.86984 -0.80273 -0.78401 -0.76499 Alpha occ. eigenvalues -- -0.65944 -0.63446 -0.62418 -0.60407 -0.58662 Alpha occ. eigenvalues -- -0.56955 -0.55102 -0.52437 -0.49932 -0.49691 Alpha occ. eigenvalues -- -0.49323 -0.49267 -0.46686 -0.45227 -0.44829 Alpha occ. eigenvalues -- -0.42685 -0.42301 -0.39159 -0.30717 -0.29772 Alpha virt. eigenvalues -- 0.00735 0.01344 0.06359 0.08718 0.08783 Alpha virt. eigenvalues -- 0.12089 0.14198 0.14830 0.16328 0.16975 Alpha virt. eigenvalues -- 0.17327 0.18581 0.18706 0.18777 0.18978 Alpha virt. eigenvalues -- 0.19701 0.20281 0.20702 0.21354 0.21826 Alpha virt. eigenvalues -- 0.21942 0.22978 0.23202 0.23644 0.23735 Alpha virt. eigenvalues -- 0.23971 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18534 -1.07990 -1.07296 -0.96857 -0.95561 1 1 C 1S 0.03569 0.33950 -0.02151 0.24542 -0.36115 2 1PX 0.00750 -0.02541 -0.00162 -0.00086 -0.03525 3 1PY -0.00791 -0.06838 -0.00565 -0.05955 0.09572 4 1PZ -0.01551 -0.10715 0.00953 0.00366 -0.01660 5 2 C 1S 0.03559 0.34181 -0.03492 0.05931 -0.02840 6 1PX 0.01441 -0.04288 -0.00940 -0.00581 -0.11055 7 1PY -0.01407 -0.10688 0.00202 -0.02566 0.02351 8 1PZ -0.00029 0.01953 0.00144 0.10114 -0.16187 9 3 C 1S 0.03701 0.34599 0.01356 0.04168 -0.03520 10 1PX 0.01514 -0.04509 0.01369 -0.00755 -0.10993 11 1PY 0.01446 0.10545 -0.00503 0.02683 -0.02673 12 1PZ -0.00063 0.01844 -0.00282 0.10156 -0.16012 13 4 C 1S 0.03616 0.34043 -0.00037 0.23748 -0.36294 14 1PX 0.00758 -0.02629 0.00393 -0.00158 -0.03332 15 1PY 0.00757 0.06616 -0.01023 0.06539 -0.09516 16 1PZ -0.01594 -0.10877 -0.00276 0.00667 -0.01425 17 5 H 1S 0.01155 0.09951 -0.00849 0.09974 -0.15303 18 6 H 1S 0.01179 0.09991 0.00217 0.09616 -0.15366 19 7 C 1S 0.27672 0.09282 -0.15381 -0.38801 -0.14338 20 1PX 0.15521 -0.07598 -0.12999 -0.01221 -0.01306 21 1PY -0.06769 -0.02772 -0.10180 0.07920 0.02828 22 1PZ 0.09196 -0.00214 -0.07464 0.05913 -0.00733 23 8 H 1S 0.06623 0.05043 -0.05466 -0.17879 -0.04763 24 9 C 1S 0.27482 0.10580 0.14960 -0.39071 -0.14446 25 1PX 0.15365 -0.06873 0.13486 -0.01233 -0.01308 26 1PY 0.07028 0.01943 -0.09972 -0.07620 -0.02774 27 1PZ 0.08874 0.00316 0.07605 0.06131 -0.00732 28 10 H 1S 0.06636 0.05536 0.05192 -0.18142 -0.04823 29 11 H 1S 0.01330 0.11241 0.01085 0.00320 -0.00809 30 12 H 1S 0.01262 0.11001 -0.01731 0.01163 -0.00482 31 13 C 1S 0.01994 0.36401 -0.00533 -0.06964 0.38338 32 1PX 0.00932 0.05449 0.00227 -0.00550 -0.04522 33 1PY 0.00338 0.05560 -0.00641 -0.00673 0.06799 34 1PZ 0.00436 0.05869 -0.00039 0.03860 -0.04919 35 14 H 1S 0.00892 0.13910 -0.00031 -0.05420 0.18226 36 15 H 1S 0.00607 0.14533 -0.00235 -0.02255 0.17698 37 16 C 1S 0.01973 0.36208 -0.01931 -0.06138 0.38782 38 1PX 0.00915 0.05434 -0.00539 -0.00316 -0.04297 39 1PY -0.00329 -0.05502 -0.00260 0.01201 -0.06682 40 1PZ 0.00437 0.05928 -0.00344 0.04028 -0.04749 41 17 H 1S 0.00885 0.13827 -0.00906 -0.05018 0.18416 42 18 H 1S 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1S 1.14142 20 1PX 0.88347 21 1PY 0.98379 22 1PZ 0.99015 23 8 H 1S 0.83303 24 9 C 1S 1.14121 25 1PX 0.88197 26 1PY 0.98370 27 1PZ 0.98882 28 10 H 1S 0.83399 29 11 H 1S 0.87171 30 12 H 1S 0.87130 31 13 C 1S 1.08768 32 1PX 1.08104 33 1PY 1.00083 34 1PZ 1.09491 35 14 H 1S 0.87078 36 15 H 1S 0.85966 37 16 C 1S 1.08722 38 1PX 1.08236 39 1PY 0.99905 40 1PZ 1.09383 41 17 H 1S 0.87082 42 18 H 1S 0.85989 43 19 O 1S 1.84014 44 1PX 1.43582 45 1PY 1.41643 46 1PZ 1.71555 47 20 O 1S 1.84045 48 1PX 1.43572 49 1PY 1.41293 50 1PZ 1.72296 51 21 C 1S 1.11109 52 1PX 0.98649 53 1PY 0.69235 54 1PZ 1.00661 55 22 H 1S 0.88166 56 23 H 1S 0.87384 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171261 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.089875 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083446 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.176925 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857185 0.000000 6 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264460 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870780 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859659 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.262468 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870825 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859886 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.407930 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.412064 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.796538 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.881656 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873838 Mulliken charges: 1 1 C -0.171261 2 C -0.089875 3 C -0.083446 4 C -0.176925 5 H 0.142815 6 H 0.143362 7 C 0.001167 8 H 0.166970 9 C 0.004297 10 H 0.166013 11 H 0.128289 12 H 0.128697 13 C -0.264460 14 H 0.129220 15 H 0.140341 16 C -0.262468 17 H 0.129175 18 H 0.140114 19 O -0.407930 20 O -0.412064 21 C 0.203462 22 H 0.118344 23 H 0.126162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028445 2 C 0.038822 3 C 0.044843 4 C -0.033562 7 C 0.168137 9 C 0.170310 13 C 0.005101 16 C 0.006822 19 O -0.407930 20 O -0.412064 21 C 0.447968 APT charges: 1 1 C -0.171261 2 C -0.089875 3 C -0.083446 4 C -0.176925 5 H 0.142815 6 H 0.143362 7 C 0.001167 8 H 0.166970 9 C 0.004297 10 H 0.166013 11 H 0.128289 12 H 0.128697 13 C -0.264460 14 H 0.129220 15 H 0.140341 16 C -0.262468 17 H 0.129175 18 H 0.140114 19 O -0.407930 20 O -0.412064 21 C 0.203462 22 H 0.118344 23 H 0.126162 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028445 2 C 0.038822 3 C 0.044843 4 C -0.033562 7 C 0.168137 9 C 0.170310 13 C 0.005101 16 C 0.006822 19 O -0.407930 20 O -0.412064 21 C 0.447968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0565 Y= -0.0017 Z= -0.8442 Tot= 1.3523 N-N= 3.780985374405D+02 E-N=-6.799718789911D+02 KE=-3.747215430311D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.185341 -1.025207 2 O -1.079903 -1.121589 3 O -1.072963 -0.874692 4 O -0.968569 -0.945022 5 O -0.955607 -0.988364 6 O -0.935423 -0.978557 7 O -0.869844 -0.806463 8 O -0.802733 -0.714613 9 O -0.784012 -0.820037 10 O -0.764986 -0.793846 11 O -0.659440 -0.610989 12 O -0.634463 -0.607787 13 O -0.624176 -0.600840 14 O -0.604072 -0.647983 15 O -0.586620 -0.562742 16 O -0.569551 -0.548841 17 O -0.551023 -0.504411 18 O -0.524366 -0.499994 19 O -0.499317 -0.513138 20 O -0.496915 -0.512656 21 O -0.493234 -0.469516 22 O -0.492669 -0.364303 23 O -0.466855 -0.406442 24 O -0.452269 -0.457335 25 O -0.448294 -0.408033 26 O -0.426850 -0.448718 27 O -0.423009 -0.442624 28 O -0.391590 -0.384746 29 O -0.307173 -0.368449 30 O -0.297717 -0.308138 31 V 0.007346 -0.293819 32 V 0.013441 -0.300390 33 V 0.063592 -0.192632 34 V 0.087181 -0.250798 35 V 0.087834 -0.146799 36 V 0.120886 -0.124596 37 V 0.141984 -0.216457 38 V 0.148298 -0.226038 39 V 0.163282 -0.206955 40 V 0.169751 -0.092522 41 V 0.173271 -0.204668 42 V 0.185815 -0.195724 43 V 0.187061 -0.242283 44 V 0.187768 -0.237403 45 V 0.189780 -0.263731 46 V 0.197005 -0.252543 47 V 0.202812 -0.262631 48 V 0.207021 -0.250283 49 V 0.213535 -0.261910 50 V 0.218257 -0.269340 51 V 0.219419 -0.249730 52 V 0.229781 -0.263116 53 V 0.232018 -0.263859 54 V 0.236442 -0.244920 55 V 0.237354 -0.247189 56 V 0.239706 -0.212029 Total kinetic energy from orbitals=-3.747215430311D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.110 -0.117 82.050 -10.216 -0.557 69.283 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005928357 -0.009699473 -0.012317238 2 6 -0.007112383 0.007955676 0.000620254 3 6 -0.007537372 -0.007880832 0.000171937 4 6 -0.006710841 0.009267769 -0.012231166 5 1 0.001623385 -0.000446761 -0.000655228 6 1 0.001737185 0.000507328 -0.000747349 7 6 0.027701915 0.002346422 -0.004590319 8 1 0.002310220 -0.005476926 0.009645795 9 6 0.028103373 -0.002010316 -0.004077590 10 1 0.002112908 0.005559752 0.009252099 11 1 -0.003560008 -0.001377914 -0.003655759 12 1 -0.003576030 0.001714624 -0.003750478 13 6 -0.012830291 -0.008409506 0.002923452 14 1 -0.000040102 -0.000330864 -0.003713847 15 1 0.004291323 0.001464305 0.002078284 16 6 -0.012921522 0.008015989 0.003417897 17 1 -0.000167852 0.000383706 -0.003762124 18 1 0.004207322 -0.001448823 0.002063694 19 8 0.003852239 -0.024848169 -0.000826016 20 8 0.003831430 0.024983225 -0.000479396 21 6 -0.023160735 -0.000359617 0.022982565 22 1 0.005181317 0.000016688 0.002959855 23 1 -0.001407126 0.000073718 -0.005309324 ------------------------------------------------------------------- Cartesian Forces: Max 0.028103373 RMS 0.009072824 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029214383 RMS 0.005115240 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 --- -0.13081 -0.00406 0.00137 0.00355 0.00505 Eigenvalues --- 0.01049 0.01184 0.01371 0.01687 0.01964 Eigenvalues --- 0.01988 0.02309 0.02473 0.02676 0.02979 Eigenvalues --- 0.03021 0.03225 0.03258 0.03717 0.03801 Eigenvalues --- 0.04034 0.04291 0.04405 0.04518 0.05824 Eigenvalues --- 0.05917 0.06420 0.06510 0.06848 0.06939 Eigenvalues --- 0.07651 0.08843 0.09083 0.09323 0.10120 Eigenvalues --- 0.10203 0.10361 0.12199 0.14367 0.19244 Eigenvalues --- 0.24241 0.24416 0.24531 0.25262 0.25702 Eigenvalues --- 0.25714 0.25967 0.26167 0.26460 0.26766 Eigenvalues --- 0.26959 0.27485 0.30834 0.31761 0.32365 Eigenvalues --- 0.33275 0.34369 0.34541 0.37416 0.41821 Eigenvalues --- 0.43231 0.52421 0.57611 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R7 R1 1 -0.61699 -0.60596 0.17392 0.16882 0.16594 R2 D60 D58 D67 D63 1 -0.15161 0.09865 -0.09781 -0.09601 0.09334 RFO step: Lambda0=4.533820931D-03 Lambda=-2.28445073D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.03955508 RMS(Int)= 0.00120713 Iteration 2 RMS(Cart)= 0.00114699 RMS(Int)= 0.00067653 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00067653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67563 -0.01244 0.00000 -0.02042 -0.02058 2.65505 R2 2.61327 0.00623 0.00000 0.02244 0.02287 2.63614 R3 2.05556 -0.00080 0.00000 -0.00212 -0.00212 2.05344 R4 4.15740 -0.02890 0.00000 -0.18539 -0.18517 3.97223 R5 2.05775 -0.00125 0.00000 0.00328 0.00328 2.06103 R6 2.87152 -0.00678 0.00000 -0.00204 -0.00215 2.86937 R7 2.67926 -0.01221 0.00000 -0.03879 -0.03822 2.64104 R8 4.08133 -0.02921 0.00000 0.16068 0.16012 4.24144 R9 2.05819 -0.00092 0.00000 -0.00325 -0.00325 2.05494 R10 2.87359 -0.00652 0.00000 -0.01421 -0.01398 2.85961 R11 2.05522 -0.00091 0.00000 0.00043 0.00043 2.05565 R12 2.05077 -0.00446 0.00000 -0.00473 -0.00473 2.04605 R13 2.69741 0.00524 0.00000 -0.02575 -0.02595 2.67146 R14 2.62580 0.01210 0.00000 0.02482 0.02471 2.65051 R15 2.05193 -0.00408 0.00000 -0.01562 -0.01562 2.03631 R16 2.63150 0.01204 0.00000 0.00105 0.00137 2.63288 R17 2.07498 0.00331 0.00000 0.00604 0.00604 2.08102 R18 2.07528 0.00494 0.00000 0.01023 0.01023 2.08551 R19 2.94402 -0.00635 0.00000 -0.00983 -0.00968 2.93435 R20 2.07497 0.00337 0.00000 0.00558 0.00558 2.08055 R21 2.07583 0.00485 0.00000 0.00850 0.00850 2.08433 R22 2.68709 0.02164 0.00000 0.02017 0.01982 2.70691 R23 2.68452 0.02171 0.00000 0.02886 0.02865 2.71317 R24 2.07375 0.00362 0.00000 0.00145 0.00145 2.07520 R25 2.07470 0.00254 0.00000 -0.00086 -0.00086 2.07384 A1 2.05736 -0.00022 0.00000 0.00022 0.00018 2.05755 A2 2.09938 -0.00068 0.00000 0.00383 0.00385 2.10323 A3 2.10786 0.00110 0.00000 -0.00420 -0.00415 2.10370 A4 1.75396 -0.00228 0.00000 0.01189 0.01216 1.76612 A5 2.06190 0.00061 0.00000 0.00124 0.00168 2.06359 A6 2.06481 0.00108 0.00000 0.00330 0.00241 2.06722 A7 1.77105 -0.00058 0.00000 -0.02619 -0.02659 1.74446 A8 1.68593 -0.00129 0.00000 0.01149 0.01186 1.69778 A9 2.01563 0.00063 0.00000 -0.00309 -0.00286 2.01276 A10 1.76832 -0.00224 0.00000 -0.05320 -0.05277 1.71555 A11 2.05826 0.00069 0.00000 0.02060 0.01901 2.07727 A12 2.05879 0.00095 0.00000 0.02483 0.02252 2.08131 A13 1.76673 -0.00071 0.00000 -0.00210 -0.00170 1.76503 A14 1.69946 -0.00117 0.00000 -0.04162 -0.04117 1.65829 A15 2.01192 0.00075 0.00000 0.01060 0.00912 2.02104 A16 2.05415 -0.00005 0.00000 0.00491 0.00558 2.05973 A17 2.10869 0.00112 0.00000 -0.00958 -0.00994 2.09875 A18 2.10056 -0.00084 0.00000 0.00559 0.00526 2.10582 A19 1.66024 -0.00269 0.00000 -0.01699 -0.01790 1.64233 A20 1.85953 0.00085 0.00000 0.03343 0.03280 1.89233 A21 1.89455 -0.00505 0.00000 -0.03648 -0.03652 1.85804 A22 2.14383 0.00302 0.00000 0.02744 0.02752 2.17135 A23 1.98566 -0.00153 0.00000 -0.01593 -0.01668 1.96898 A24 1.88865 0.00329 0.00000 0.00131 0.00207 1.89072 A25 1.87630 0.00064 0.00000 -0.02283 -0.02291 1.85339 A26 1.66889 -0.00257 0.00000 -0.06654 -0.06446 1.60442 A27 1.89294 -0.00505 0.00000 -0.03196 -0.03175 1.86119 A28 2.13409 0.00310 0.00000 0.06645 0.06407 2.19817 A29 1.88429 0.00342 0.00000 0.01845 0.01712 1.90140 A30 1.98105 -0.00155 0.00000 0.00894 0.00425 1.98529 A31 1.91995 0.00095 0.00000 0.00771 0.00741 1.92736 A32 1.89193 -0.00073 0.00000 -0.00677 -0.00675 1.88518 A33 1.95716 0.00095 0.00000 0.00508 0.00553 1.96270 A34 1.84573 0.00043 0.00000 -0.00114 -0.00106 1.84468 A35 1.93682 -0.00135 0.00000 -0.00460 -0.00461 1.93221 A36 1.90833 -0.00030 0.00000 -0.00081 -0.00110 1.90723 A37 1.95737 0.00110 0.00000 0.00368 0.00378 1.96115 A38 1.91967 0.00096 0.00000 0.00552 0.00563 1.92530 A39 1.89348 -0.00091 0.00000 -0.00419 -0.00436 1.88912 A40 1.93738 -0.00148 0.00000 -0.00438 -0.00437 1.93301 A41 1.90759 -0.00020 0.00000 -0.00071 -0.00080 1.90679 A42 1.84436 0.00049 0.00000 -0.00023 -0.00022 1.84415 A43 1.87420 -0.00148 0.00000 -0.00548 -0.00573 1.86847 A44 1.87460 -0.00155 0.00000 -0.00614 -0.00537 1.86922 A45 1.87477 -0.00343 0.00000 -0.00505 -0.00538 1.86939 A46 1.92094 -0.00088 0.00000 -0.00603 -0.00599 1.91495 A47 1.90916 0.00019 0.00000 -0.00425 -0.00431 1.90485 A48 1.92367 -0.00094 0.00000 -0.01303 -0.01306 1.91061 A49 1.90990 0.00014 0.00000 -0.00629 -0.00624 1.90366 A50 1.92468 0.00471 0.00000 0.03354 0.03354 1.95823 D1 -1.11293 -0.00057 0.00000 -0.03416 -0.03458 -1.14752 D2 -3.01843 0.00133 0.00000 -0.01079 -0.01105 -3.02949 D3 0.69247 -0.00312 0.00000 -0.01244 -0.01239 0.68008 D4 1.82434 0.00068 0.00000 -0.03550 -0.03576 1.78858 D5 -0.08117 0.00258 0.00000 -0.01213 -0.01223 -0.09339 D6 -2.65345 -0.00187 0.00000 -0.01378 -0.01356 -2.66701 D7 0.00635 -0.00004 0.00000 -0.01940 -0.01923 -0.01289 D8 2.93626 0.00112 0.00000 -0.01381 -0.01376 2.92250 D9 -2.92989 -0.00107 0.00000 -0.01904 -0.01904 -2.94893 D10 0.00003 0.00008 0.00000 -0.01344 -0.01357 -0.01354 D11 -3.09346 0.00343 0.00000 0.03550 0.03479 -3.05866 D12 0.98228 0.00102 0.00000 0.00180 0.00140 0.98368 D13 -1.04809 -0.00075 0.00000 0.00099 0.00086 -1.04723 D14 -0.96759 0.00308 0.00000 0.03203 0.03165 -0.93594 D15 3.10815 0.00067 0.00000 -0.00166 -0.00175 3.10640 D16 1.07778 -0.00110 0.00000 -0.00248 -0.00228 1.07550 D17 1.08739 0.00323 0.00000 0.02591 0.02566 1.11305 D18 -1.12006 0.00082 0.00000 -0.00779 -0.00773 -1.12779 D19 3.13275 -0.00095 0.00000 -0.00860 -0.00827 3.12449 D20 -0.65192 0.00254 0.00000 0.00421 0.00417 -0.64775 D21 -2.81694 0.00296 0.00000 0.00319 0.00294 -2.81400 D22 1.45675 0.00236 0.00000 0.00283 0.00261 1.45936 D23 1.19282 -0.00060 0.00000 0.02579 0.02620 1.21902 D24 -0.97219 -0.00019 0.00000 0.02477 0.02497 -0.94722 D25 -2.98168 -0.00078 0.00000 0.02441 0.02464 -2.95705 D26 3.04425 -0.00179 0.00000 0.00129 0.00148 3.04573 D27 0.87923 -0.00137 0.00000 0.00027 0.00025 0.87949 D28 -1.13026 -0.00196 0.00000 -0.00009 -0.00008 -1.13034 D29 1.12073 0.00081 0.00000 -0.02156 -0.02177 1.09896 D30 -1.81022 -0.00059 0.00000 -0.02521 -0.02534 -1.83555 D31 3.02869 -0.00118 0.00000 -0.04950 -0.05012 2.97857 D32 0.09774 -0.00258 0.00000 -0.05315 -0.05369 0.04405 D33 -0.70727 0.00322 0.00000 0.05111 0.05156 -0.65572 D34 2.64497 0.00182 0.00000 0.04746 0.04799 2.69295 D35 -0.98142 -0.00088 0.00000 -0.00793 -0.00848 -0.98990 D36 3.09539 -0.00335 0.00000 -0.04248 -0.04340 3.05199 D37 1.05183 0.00085 0.00000 -0.01495 -0.01582 1.03601 D38 -3.10694 -0.00058 0.00000 -0.01042 -0.01034 -3.11728 D39 0.96987 -0.00305 0.00000 -0.04497 -0.04526 0.92461 D40 -1.07369 0.00116 0.00000 -0.01743 -0.01768 -1.09137 D41 1.12227 -0.00084 0.00000 -0.00887 -0.00796 1.11431 D42 -1.08410 -0.00331 0.00000 -0.04342 -0.04288 -1.12699 D43 -3.12766 0.00089 0.00000 -0.01588 -0.01530 3.14022 D44 2.83779 -0.00294 0.00000 -0.05073 -0.05114 2.78665 D45 -1.43498 -0.00232 0.00000 -0.05172 -0.05221 -1.48719 D46 0.67344 -0.00258 0.00000 -0.05408 -0.05466 0.61878 D47 0.96994 0.00010 0.00000 0.02890 0.02913 0.99907 D48 2.98036 0.00072 0.00000 0.02791 0.02805 3.00841 D49 -1.19441 0.00046 0.00000 0.02555 0.02561 -1.16880 D50 -0.88275 0.00132 0.00000 0.05043 0.05048 -0.83227 D51 1.12767 0.00195 0.00000 0.04945 0.04940 1.17707 D52 -3.04710 0.00169 0.00000 0.04709 0.04696 -3.00014 D53 -0.00169 0.00000 0.00000 0.00816 0.00818 0.00649 D54 1.89550 -0.00117 0.00000 -0.05987 -0.06162 1.83388 D55 -2.04062 0.00381 0.00000 0.04800 0.04849 -1.99212 D56 -1.87986 0.00127 0.00000 -0.00975 -0.00962 -1.88948 D57 0.01733 0.00010 0.00000 -0.07779 -0.07942 -0.06209 D58 2.36440 0.00508 0.00000 0.03009 0.03070 2.39509 D59 2.03262 -0.00381 0.00000 -0.01638 -0.01646 2.01617 D60 -2.35337 -0.00497 0.00000 -0.08442 -0.08626 -2.43963 D61 -0.00630 0.00000 0.00000 0.02346 0.02386 0.01755 D62 1.88140 0.00047 0.00000 0.00860 0.00794 1.88934 D63 -2.57754 -0.00616 0.00000 -0.03865 -0.03891 -2.61646 D64 -0.13011 0.00037 0.00000 -0.01239 -0.01252 -0.14264 D65 -1.88779 -0.00032 0.00000 0.00834 0.00875 -1.87903 D66 0.14031 -0.00041 0.00000 -0.02555 -0.02581 0.11450 D67 2.56391 0.00616 0.00000 0.10025 0.09880 2.66270 D68 -0.01210 -0.00005 0.00000 0.02971 0.02939 0.01729 D69 2.14302 0.00090 0.00000 0.03633 0.03624 2.17925 D70 -2.11260 0.00052 0.00000 0.03308 0.03298 -2.07962 D71 -2.16701 -0.00099 0.00000 0.01938 0.01911 -2.14790 D72 -0.01190 -0.00003 0.00000 0.02601 0.02596 0.01407 D73 2.01567 -0.00042 0.00000 0.02276 0.02271 2.03838 D74 2.08682 -0.00055 0.00000 0.02392 0.02372 2.11054 D75 -2.04125 0.00040 0.00000 0.03054 0.03057 -2.01068 D76 -0.01368 0.00002 0.00000 0.02730 0.02731 0.01363 D77 0.21625 -0.00138 0.00000 -0.00493 -0.00495 0.21131 D78 -1.87832 0.00233 0.00000 0.01733 0.01728 -1.86104 D79 2.28767 -0.00307 0.00000 -0.01767 -0.01774 2.26993 D80 -0.22021 0.00141 0.00000 0.01964 0.01943 -0.20078 D81 1.87263 -0.00226 0.00000 0.00180 0.00174 1.87437 D82 -2.29115 0.00307 0.00000 0.03107 0.03097 -2.26017 Item Value Threshold Converged? Maximum Force 0.029214 0.000450 NO RMS Force 0.005115 0.000300 NO Maximum Displacement 0.175119 0.001800 NO RMS Displacement 0.040055 0.001200 NO Predicted change in Energy=-7.339354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765776 -0.684728 1.450309 2 6 0 0.998451 -1.327728 0.222946 3 6 0 1.066932 1.379543 0.276134 4 6 0 0.793845 0.709806 1.471999 5 1 0 0.386019 -1.242561 2.302003 6 1 0 0.423097 1.251951 2.339140 7 6 0 -0.682919 -0.718735 -0.881855 8 1 0 -0.437829 -1.331754 -1.740006 9 6 0 -0.721398 0.694362 -0.894364 10 1 0 -0.463644 1.326813 -1.727862 11 1 0 0.943009 2.459141 0.235978 12 1 0 0.873131 -2.410119 0.175595 13 6 0 2.083143 0.797232 -0.682057 14 1 0 1.933993 1.203976 -1.694486 15 1 0 3.084077 1.139365 -0.367391 16 6 0 2.055629 -0.755152 -0.704460 17 1 0 1.907077 -1.127954 -1.729692 18 1 0 3.038944 -1.140918 -0.386903 19 8 0 -1.806919 -1.184458 -0.184011 20 8 0 -1.845881 1.122418 -0.191885 21 6 0 -2.440975 -0.041445 0.401960 22 1 0 -2.260720 -0.032442 1.485176 23 1 0 -3.511206 -0.060097 0.159875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404993 0.000000 3 C 2.393866 2.708659 0.000000 4 C 1.394985 2.398654 1.397576 0.000000 5 H 1.086635 2.169056 3.382783 2.160316 0.000000 6 H 2.158281 3.385861 2.164902 1.087801 2.495065 7 C 2.745699 2.102014 2.967437 3.124450 3.399113 8 H 3.470651 2.432303 3.698683 4.000245 4.126078 9 C 3.100172 2.880123 2.244474 2.809959 3.898051 10 H 3.957087 3.604158 2.522190 3.493005 4.854217 11 H 3.374896 3.787297 1.087429 2.147131 4.275663 12 H 2.147882 1.090651 3.795946 3.379480 2.474284 13 C 2.911811 2.551674 1.513241 2.511949 3.993194 14 H 3.849891 3.310786 2.160083 3.401583 4.934945 15 H 3.464949 3.284034 2.130888 2.968677 4.480932 16 C 2.512311 1.518404 2.548727 2.911215 3.473325 17 H 3.407554 2.162939 3.319145 3.855836 4.310605 18 H 2.958167 2.137855 3.268206 3.452705 3.778698 19 O 3.088607 2.838352 3.878770 3.618643 3.315512 20 O 3.575378 3.776972 2.961357 3.147524 4.098045 21 C 3.434545 3.676441 3.786879 3.489043 3.611750 22 H 3.096186 3.727356 3.811660 3.143480 3.022717 23 H 4.510871 4.684856 4.800565 4.565948 4.601662 6 7 8 9 10 6 H 0.000000 7 C 3.934677 0.000000 8 H 4.904708 1.082721 0.000000 9 C 3.475101 1.413676 2.213746 0.000000 10 H 4.163223 2.224426 2.658720 1.077567 0.000000 11 H 2.480102 3.740599 4.492450 2.676260 2.667866 12 H 4.277175 2.529876 2.559495 3.650362 4.401679 13 C 3.477090 3.160565 3.465132 2.814447 2.803621 14 H 4.307580 3.347448 3.472396 2.819752 2.401013 15 H 3.797210 4.231721 4.516008 3.867476 3.804253 16 C 3.994637 2.744529 2.760826 3.138318 3.424714 17 H 4.941816 2.755788 2.353768 3.305676 3.412653 18 H 4.472113 3.778290 3.735673 4.214967 4.489542 19 O 4.156363 1.402591 2.077793 2.283182 3.239497 20 O 3.401636 2.284378 3.225252 1.393258 2.076435 21 C 3.691673 2.279838 3.203984 2.275700 3.212181 22 H 3.095447 2.926310 3.925932 2.925741 3.924369 23 H 4.685020 3.085160 3.830445 3.076305 3.843788 11 12 13 14 15 11 H 0.000000 12 H 4.870136 0.000000 13 C 2.214641 3.533666 0.000000 14 H 2.506826 4.205272 1.101226 0.000000 15 H 2.586510 4.216866 1.103603 1.757284 0.000000 16 C 3.529026 2.216239 1.552789 2.198437 2.181861 17 H 4.202444 2.518554 2.198836 2.332351 2.895156 18 H 4.212048 2.572551 2.181077 2.903311 2.280814 19 O 4.584136 2.968877 4.394056 4.688344 5.418083 20 O 3.122147 4.472906 3.972813 4.068403 4.933110 21 C 4.210917 4.079848 4.727168 5.008642 5.701966 22 H 4.246452 4.146007 4.924876 5.406902 5.776849 23 H 5.117849 4.974461 5.721941 5.889543 6.724171 16 17 18 19 20 16 C 0.000000 17 H 1.100977 0.000000 18 H 1.102980 1.756238 0.000000 19 O 3.921027 4.023194 4.850304 0.000000 20 O 4.360021 4.638288 5.387229 2.307218 0.000000 21 C 4.685402 4.962862 5.644525 1.432434 1.435745 22 H 4.893637 5.376435 5.728860 2.078283 2.078058 23 H 5.676251 5.836829 6.661201 2.070517 2.072531 21 22 23 21 C 0.000000 22 H 1.098149 0.000000 23 H 1.097428 1.822335 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720359 0.626332 1.496994 2 6 0 -0.954308 1.339251 0.309131 3 6 0 -1.098593 -1.364160 0.222052 4 6 0 -0.787569 -0.766111 1.446315 5 1 0 -0.311392 1.127880 2.369903 6 1 0 -0.418519 -1.363165 2.277362 7 6 0 0.691267 0.743391 -0.855126 8 1 0 0.449960 1.407271 -1.675687 9 6 0 0.689498 -0.667607 -0.942082 10 1 0 0.400646 -1.247948 -1.802849 11 1 0 -1.005958 -2.443137 0.123416 12 1 0 -0.799150 2.418786 0.316191 13 6 0 -2.113082 -0.704497 -0.686549 14 1 0 -1.991709 -1.061272 -1.721285 15 1 0 -3.118150 -1.035130 -0.372769 16 6 0 -2.041965 0.845570 -0.628329 17 1 0 -1.899314 1.267654 -1.635129 18 1 0 -3.008758 1.240915 -0.273956 19 8 0 1.839017 1.140670 -0.153626 20 8 0 1.812485 -1.162786 -0.282638 21 6 0 2.449722 -0.048603 0.360706 22 1 0 2.286616 -0.109716 1.444953 23 1 0 3.516047 -0.046607 0.101294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9420810 1.0292160 0.9570556 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.3259886758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999520 -0.027599 -0.007807 0.011735 Ang= -3.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = 0.405712362010E-03 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004330924 -0.004727166 -0.006132418 2 6 -0.003202023 0.003316473 0.000165546 3 6 -0.002199390 -0.003611477 0.000555350 4 6 -0.005598685 0.004433010 -0.006393665 5 1 0.000943422 -0.000177303 -0.000288292 6 1 0.001087483 0.000214360 -0.000298002 7 6 0.016593055 0.000748942 -0.003727607 8 1 0.001481770 -0.004300438 0.006404592 9 6 0.014644378 -0.001084309 -0.005125679 10 1 0.002437743 0.004832206 0.007072913 11 1 -0.002706948 -0.000717520 -0.003294281 12 1 -0.002234995 0.000906066 -0.002923384 13 6 -0.008503236 -0.005501184 0.001033533 14 1 -0.000005515 -0.000171758 -0.002202577 15 1 0.002665850 0.000798198 0.001040515 16 6 -0.007879356 0.005469676 0.001506618 17 1 0.000258339 0.000327889 -0.002306779 18 1 0.002435493 -0.001014149 0.001347317 19 8 0.002669407 -0.014509200 0.000097678 20 8 0.002562902 0.014979073 0.000602228 21 6 -0.014055787 -0.000326280 0.015186959 22 1 0.003524680 0.000125613 0.001508475 23 1 -0.000587665 -0.000010721 -0.003829043 ------------------------------------------------------------------- Cartesian Forces: Max 0.016593055 RMS 0.005452070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017958953 RMS 0.003123261 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 --- -0.12982 -0.00216 0.00139 0.00355 0.00505 Eigenvalues --- 0.01049 0.01188 0.01374 0.01691 0.01958 Eigenvalues --- 0.01984 0.02309 0.02467 0.02713 0.02980 Eigenvalues --- 0.03022 0.03231 0.03255 0.03717 0.03804 Eigenvalues --- 0.04050 0.04287 0.04409 0.04489 0.05816 Eigenvalues --- 0.05917 0.06420 0.06508 0.06849 0.06939 Eigenvalues --- 0.07644 0.08843 0.09082 0.09323 0.10116 Eigenvalues --- 0.10209 0.10359 0.12186 0.14361 0.19261 Eigenvalues --- 0.24238 0.24415 0.24529 0.25262 0.25703 Eigenvalues --- 0.25714 0.25966 0.26172 0.26464 0.26765 Eigenvalues --- 0.26958 0.27484 0.30834 0.31759 0.32427 Eigenvalues --- 0.33272 0.34368 0.34553 0.37452 0.41867 Eigenvalues --- 0.43225 0.52409 0.57666 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R1 1 -0.61841 -0.60808 0.17241 0.16571 0.16468 R2 D60 D58 D63 D67 1 -0.15204 0.10042 -0.09936 0.09249 -0.09120 RFO step: Lambda0=1.775979176D-03 Lambda=-1.18697096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.03984322 RMS(Int)= 0.00116727 Iteration 2 RMS(Cart)= 0.00112393 RMS(Int)= 0.00065718 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00065718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65505 -0.00582 0.00000 -0.02686 -0.02629 2.62876 R2 2.63614 0.00330 0.00000 0.01295 0.01340 2.64954 R3 2.05344 -0.00046 0.00000 0.00085 0.00085 2.05429 R4 3.97223 -0.01736 0.00000 0.16356 0.16303 4.13526 R5 2.06103 -0.00052 0.00000 -0.00358 -0.00358 2.05745 R6 2.86937 -0.00350 0.00000 -0.01164 -0.01147 2.85790 R7 2.64104 -0.00546 0.00000 -0.00754 -0.00768 2.63336 R8 4.24144 -0.01796 0.00000 -0.19516 -0.19500 4.04644 R9 2.05494 -0.00028 0.00000 0.00397 0.00397 2.05892 R10 2.85961 -0.00332 0.00000 0.00114 0.00109 2.86070 R11 2.05565 -0.00050 0.00000 -0.00213 -0.00213 2.05352 R12 2.04605 -0.00231 0.00000 -0.01322 -0.01322 2.03282 R13 2.67146 0.00434 0.00000 -0.01584 -0.01605 2.65541 R14 2.65051 0.00725 0.00000 -0.00301 -0.00268 2.64783 R15 2.03631 -0.00205 0.00000 -0.00078 -0.00078 2.03553 R16 2.63288 0.00731 0.00000 0.02219 0.02211 2.65498 R17 2.08102 0.00196 0.00000 0.00345 0.00345 2.08447 R18 2.08551 0.00296 0.00000 0.00579 0.00579 2.09130 R19 2.93435 -0.00356 0.00000 -0.00820 -0.00804 2.92630 R20 2.08055 0.00200 0.00000 0.00428 0.00428 2.08483 R21 2.08433 0.00291 0.00000 0.00721 0.00721 2.09154 R22 2.70691 0.01307 0.00000 0.02026 0.02001 2.72692 R23 2.71317 0.01306 0.00000 0.01094 0.01057 2.72374 R24 2.07520 0.00207 0.00000 0.00043 0.00043 2.07563 R25 2.07384 0.00142 0.00000 -0.00063 -0.00063 2.07321 A1 2.05755 -0.00017 0.00000 0.00370 0.00443 2.06198 A2 2.10323 -0.00025 0.00000 0.00444 0.00408 2.10731 A3 2.10370 0.00054 0.00000 -0.00736 -0.00775 2.09596 A4 1.76612 -0.00153 0.00000 -0.05388 -0.05344 1.71268 A5 2.06359 0.00040 0.00000 0.02003 0.01864 2.08222 A6 2.06722 0.00078 0.00000 0.02331 0.02112 2.08834 A7 1.74446 -0.00042 0.00000 0.00038 0.00069 1.74515 A8 1.69778 -0.00095 0.00000 -0.03812 -0.03772 1.66007 A9 2.01276 0.00042 0.00000 0.00733 0.00607 2.01883 A10 1.71555 -0.00161 0.00000 0.01532 0.01554 1.73109 A11 2.07727 0.00048 0.00000 0.00036 0.00082 2.07808 A12 2.08131 0.00060 0.00000 0.00040 -0.00053 2.08078 A13 1.76503 -0.00061 0.00000 -0.02517 -0.02554 1.73949 A14 1.65829 -0.00093 0.00000 0.01867 0.01905 1.67734 A15 2.02104 0.00044 0.00000 -0.00507 -0.00481 2.01623 A16 2.05973 0.00001 0.00000 -0.00084 -0.00081 2.05892 A17 2.09875 0.00056 0.00000 -0.00126 -0.00125 2.09750 A18 2.10582 -0.00040 0.00000 0.00204 0.00202 2.10784 A19 1.64233 -0.00192 0.00000 -0.06574 -0.06356 1.57878 A20 1.89233 0.00038 0.00000 -0.02254 -0.02254 1.86979 A21 1.85804 -0.00323 0.00000 -0.03045 -0.03030 1.82774 A22 2.17135 0.00246 0.00000 0.06597 0.06358 2.23493 A23 1.96898 -0.00111 0.00000 0.00622 0.00181 1.97080 A24 1.89072 0.00184 0.00000 0.01456 0.01322 1.90395 A25 1.85339 0.00060 0.00000 0.03225 0.03143 1.88482 A26 1.60442 -0.00237 0.00000 -0.00489 -0.00579 1.59863 A27 1.86119 -0.00342 0.00000 -0.03426 -0.03418 1.82702 A28 2.19817 0.00258 0.00000 0.02498 0.02484 2.22300 A29 1.90140 0.00182 0.00000 -0.00306 -0.00230 1.89910 A30 1.98529 -0.00126 0.00000 -0.02043 -0.02075 1.96455 A31 1.92736 0.00060 0.00000 0.00461 0.00469 1.93205 A32 1.88518 -0.00047 0.00000 -0.00253 -0.00272 1.88246 A33 1.96270 0.00071 0.00000 0.00207 0.00226 1.96496 A34 1.84468 0.00022 0.00000 -0.00130 -0.00127 1.84341 A35 1.93221 -0.00082 0.00000 -0.00270 -0.00270 1.92950 A36 1.90723 -0.00029 0.00000 -0.00043 -0.00056 1.90667 A37 1.96115 0.00072 0.00000 0.00407 0.00449 1.96564 A38 1.92530 0.00071 0.00000 0.00595 0.00567 1.93097 A39 1.88912 -0.00063 0.00000 -0.00503 -0.00500 1.88411 A40 1.93301 -0.00098 0.00000 -0.00349 -0.00346 1.92955 A41 1.90679 -0.00012 0.00000 0.00000 -0.00030 1.90649 A42 1.84415 0.00025 0.00000 -0.00199 -0.00193 1.84222 A43 1.86847 -0.00084 0.00000 -0.00256 -0.00180 1.86667 A44 1.86922 -0.00087 0.00000 -0.00224 -0.00249 1.86673 A45 1.86939 -0.00178 0.00000 -0.00406 -0.00442 1.86497 A46 1.91495 -0.00073 0.00000 -0.01058 -0.01052 1.90442 A47 1.90485 -0.00012 0.00000 -0.00683 -0.00680 1.89805 A48 1.91061 -0.00078 0.00000 -0.00334 -0.00322 1.90739 A49 1.90366 -0.00019 0.00000 -0.00501 -0.00508 1.89858 A50 1.95823 0.00337 0.00000 0.02835 0.02836 1.98658 D1 -1.14752 -0.00038 0.00000 0.02355 0.02370 -1.12382 D2 -3.02949 0.00094 0.00000 0.04930 0.04991 -2.97957 D3 0.68008 -0.00217 0.00000 -0.04666 -0.04709 0.63299 D4 1.78858 0.00038 0.00000 0.02690 0.02698 1.81556 D5 -0.09339 0.00169 0.00000 0.05264 0.05320 -0.04019 D6 -2.66701 -0.00141 0.00000 -0.04332 -0.04381 -2.71081 D7 -0.01289 -0.00014 0.00000 0.01955 0.01942 0.00653 D8 2.92250 0.00073 0.00000 0.01946 0.01949 2.94199 D9 -2.94893 -0.00080 0.00000 0.01476 0.01472 -2.93421 D10 -0.01354 0.00007 0.00000 0.01466 0.01479 0.00125 D11 -3.05866 0.00258 0.00000 0.04451 0.04551 -3.01315 D12 0.98368 0.00064 0.00000 0.01082 0.01129 0.99497 D13 -1.04723 -0.00001 0.00000 0.02079 0.02158 -1.02565 D14 -0.93594 0.00236 0.00000 0.04842 0.04884 -0.88710 D15 3.10640 0.00043 0.00000 0.01473 0.01462 3.12102 D16 1.07550 -0.00022 0.00000 0.02470 0.02491 1.10040 D17 1.11305 0.00246 0.00000 0.04609 0.04571 1.15876 D18 -1.12779 0.00052 0.00000 0.01239 0.01149 -1.11631 D19 3.12449 -0.00013 0.00000 0.02237 0.02177 -3.13693 D20 -0.64775 0.00178 0.00000 0.05287 0.05339 -0.59437 D21 -2.81400 0.00199 0.00000 0.05001 0.05035 -2.76365 D22 1.45936 0.00167 0.00000 0.05203 0.05244 1.51180 D23 1.21902 -0.00036 0.00000 -0.02659 -0.02660 1.19243 D24 -0.94722 -0.00014 0.00000 -0.02945 -0.02964 -0.97686 D25 -2.95705 -0.00047 0.00000 -0.02743 -0.02754 -2.98459 D26 3.04573 -0.00122 0.00000 -0.04421 -0.04400 3.00174 D27 0.87949 -0.00101 0.00000 -0.04707 -0.04704 0.83245 D28 -1.13034 -0.00134 0.00000 -0.04505 -0.04494 -1.17528 D29 1.09896 0.00062 0.00000 0.03605 0.03650 1.13546 D30 -1.83555 -0.00038 0.00000 0.03656 0.03683 -1.79872 D31 2.97857 -0.00097 0.00000 0.01585 0.01611 2.99468 D32 0.04405 -0.00197 0.00000 0.01635 0.01644 0.06050 D33 -0.65572 0.00251 0.00000 0.00490 0.00485 -0.65086 D34 2.69295 0.00152 0.00000 0.00540 0.00518 2.69814 D35 -0.98990 -0.00066 0.00000 0.00084 0.00124 -0.98866 D36 3.05199 -0.00266 0.00000 -0.03293 -0.03249 3.01950 D37 1.03601 0.00010 0.00000 -0.00343 -0.00325 1.03277 D38 -3.11728 -0.00047 0.00000 0.00292 0.00306 -3.11422 D39 0.92461 -0.00247 0.00000 -0.03085 -0.03066 0.89395 D40 -1.09137 0.00030 0.00000 -0.00135 -0.00142 -1.09279 D41 1.11431 -0.00055 0.00000 0.00826 0.00838 1.12269 D42 -1.12699 -0.00256 0.00000 -0.02551 -0.02534 -1.15232 D43 3.14022 0.00021 0.00000 0.00399 0.00390 -3.13906 D44 2.78665 -0.00217 0.00000 0.00706 0.00729 2.79395 D45 -1.48719 -0.00185 0.00000 0.00655 0.00674 -1.48046 D46 0.61878 -0.00208 0.00000 0.00560 0.00562 0.62440 D47 0.99907 0.00013 0.00000 -0.02195 -0.02214 0.97693 D48 3.00841 0.00045 0.00000 -0.02247 -0.02270 2.98571 D49 -1.16880 0.00022 0.00000 -0.02342 -0.02382 -1.19262 D50 -0.83227 0.00121 0.00000 -0.00212 -0.00208 -0.83435 D51 1.17707 0.00153 0.00000 -0.00264 -0.00264 1.17443 D52 -3.00014 0.00130 0.00000 -0.00359 -0.00376 -3.00390 D53 0.00649 0.00006 0.00000 -0.01108 -0.01108 -0.00459 D54 1.83388 -0.00133 0.00000 0.02130 0.02118 1.85506 D55 -1.99212 0.00285 0.00000 0.01366 0.01381 -1.97832 D56 -1.88948 0.00090 0.00000 0.05773 0.05947 -1.83001 D57 -0.06209 -0.00049 0.00000 0.09011 0.09173 0.02964 D58 2.39509 0.00369 0.00000 0.08246 0.08436 2.47945 D59 2.01617 -0.00258 0.00000 -0.05105 -0.05144 1.96473 D60 -2.43963 -0.00398 0.00000 -0.01867 -0.01918 -2.45881 D61 0.01755 0.00021 0.00000 -0.02631 -0.02656 -0.00900 D62 1.88934 -0.00013 0.00000 -0.00860 -0.00890 1.88044 D63 -2.61646 -0.00437 0.00000 -0.09693 -0.09515 -2.71161 D64 -0.14264 0.00020 0.00000 0.02617 0.02632 -0.11632 D65 -1.87903 -0.00031 0.00000 -0.00237 -0.00173 -1.88076 D66 0.11450 -0.00048 0.00000 0.01613 0.01622 0.13073 D67 2.66270 0.00461 0.00000 0.02809 0.02846 2.69117 D68 0.01729 0.00003 0.00000 -0.03500 -0.03470 -0.01741 D69 2.17925 0.00075 0.00000 -0.02687 -0.02659 2.15266 D70 -2.07962 0.00043 0.00000 -0.03129 -0.03108 -2.11070 D71 -2.14790 -0.00066 0.00000 -0.04053 -0.04046 -2.18836 D72 0.01407 0.00007 0.00000 -0.03239 -0.03236 -0.01829 D73 2.03838 -0.00026 0.00000 -0.03681 -0.03684 2.00154 D74 2.11054 -0.00030 0.00000 -0.03715 -0.03705 2.07349 D75 -2.01068 0.00043 0.00000 -0.02901 -0.02895 -2.03963 D76 0.01363 0.00011 0.00000 -0.03343 -0.03343 -0.01980 D77 0.21131 -0.00088 0.00000 -0.01738 -0.01714 0.19416 D78 -1.86104 0.00147 0.00000 -0.00525 -0.00516 -1.86619 D79 2.26993 -0.00216 0.00000 -0.02921 -0.02912 2.24080 D80 -0.20078 0.00098 0.00000 0.00126 0.00122 -0.19955 D81 1.87437 -0.00134 0.00000 -0.01551 -0.01551 1.85886 D82 -2.26017 0.00221 0.00000 0.01427 0.01433 -2.24584 Item Value Threshold Converged? Maximum Force 0.017959 0.000450 NO RMS Force 0.003123 0.000300 NO Maximum Displacement 0.176017 0.001800 NO RMS Displacement 0.040345 0.001200 NO Predicted change in Energy=-4.122806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751521 -0.712311 1.437661 2 6 0 1.047678 -1.359847 0.242633 3 6 0 1.006894 1.351584 0.247962 4 6 0 0.733974 0.689643 1.443464 5 1 0 0.359585 -1.265791 2.287249 6 1 0 0.329953 1.227358 2.296982 7 6 0 -0.691830 -0.697093 -0.907780 8 1 0 -0.418365 -1.352911 -1.715431 9 6 0 -0.686695 0.708006 -0.893383 10 1 0 -0.429599 1.369180 -1.703946 11 1 0 0.863533 2.430372 0.195579 12 1 0 0.918847 -2.438840 0.175087 13 6 0 2.055077 0.786762 -0.686881 14 1 0 1.919918 1.181223 -1.708085 15 1 0 3.042882 1.157236 -0.352668 16 6 0 2.068291 -0.761661 -0.699532 17 1 0 1.921008 -1.141927 -1.724644 18 1 0 3.068864 -1.120275 -0.390906 19 8 0 -1.796777 -1.158751 -0.180287 20 8 0 -1.799711 1.157626 -0.163355 21 6 0 -2.408824 -0.004707 0.432819 22 1 0 -2.195103 -0.013962 1.510163 23 1 0 -3.479486 -0.004400 0.193440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391080 0.000000 3 C 2.395885 2.711743 0.000000 4 C 1.402077 2.396000 1.393512 0.000000 5 H 1.087084 2.159345 3.380584 2.162374 0.000000 6 H 2.162977 3.380696 2.161518 1.086675 2.493344 7 C 2.754013 2.188283 2.901462 3.079659 3.411319 8 H 3.423594 2.446088 3.633259 3.934276 4.078510 9 C 3.085374 2.928241 2.141286 2.734866 3.886772 10 H 3.949348 3.663210 2.423586 3.423720 4.847218 11 H 3.381091 3.794982 1.089532 2.145725 4.276759 12 H 2.145458 1.088754 3.792147 3.380882 2.479928 13 C 2.908636 2.546916 1.513818 2.508608 3.991631 14 H 3.853095 3.320112 2.165354 3.402995 4.938138 15 H 3.456996 3.266639 2.131614 2.962396 4.476640 16 C 2.510760 1.512334 2.547571 2.911893 3.477741 17 H 3.398889 2.163418 3.308229 3.847156 4.306817 18 H 2.979962 2.131657 3.281762 3.477417 3.812332 19 O 3.051375 2.882746 3.787579 3.529565 3.278733 20 O 3.545237 3.822319 2.843208 3.036516 4.067059 21 C 3.390898 3.717523 3.679785 3.373529 3.562770 22 H 3.029116 3.732783 3.702790 3.013138 2.949131 23 H 4.466614 4.725978 4.687139 4.449438 4.551221 6 7 8 9 10 6 H 0.000000 7 C 3.875313 0.000000 8 H 4.828791 1.075723 0.000000 9 C 3.388470 1.405182 2.234981 0.000000 10 H 4.074856 2.229828 2.722138 1.077155 0.000000 11 H 2.479485 3.663004 4.428143 2.560389 2.531110 12 H 4.276709 2.607789 2.557624 3.690804 4.455344 13 C 3.474711 3.129876 3.428415 2.750665 2.747225 14 H 4.309371 3.315085 3.448109 2.771662 2.357028 15 H 3.792828 4.206515 4.487560 3.795251 3.732158 16 C 3.994636 2.768719 2.750470 3.128490 3.433481 17 H 4.931374 2.773458 2.348887 3.303538 3.439687 18 H 4.498639 3.819563 3.737546 4.207056 4.490068 19 O 4.043929 1.401172 2.072290 2.285951 3.252868 20 O 3.254779 2.285071 3.258811 1.404957 2.072530 21 C 3.534683 2.285754 3.224059 2.287465 3.220351 22 H 2.921621 2.927959 3.918423 2.928065 3.919258 23 H 4.522603 3.076285 3.851328 3.080322 3.845595 11 12 13 14 15 11 H 0.000000 12 H 4.869569 0.000000 13 C 2.213587 3.526828 0.000000 14 H 2.510032 4.201587 1.103052 0.000000 15 H 2.582830 4.209729 1.106666 1.760335 0.000000 16 C 3.527286 2.213393 1.548532 2.194081 2.179980 17 H 4.191281 2.509042 2.194258 2.323209 2.902942 18 H 4.220728 2.584866 2.179944 2.889970 2.277980 19 O 4.483340 3.023166 4.344933 4.650105 5.368037 20 O 2.973480 4.521025 3.907814 4.027703 4.846292 21 C 4.085855 4.130959 4.669749 4.972716 5.629227 22 H 4.130152 4.166431 4.850999 5.359010 5.681403 23 H 4.978950 5.027143 5.659708 5.845944 6.647475 16 17 18 19 20 16 C 0.000000 17 H 1.103245 0.000000 18 H 1.106797 1.759801 0.000000 19 O 3.919955 4.025823 4.870350 0.000000 20 O 4.351160 4.644278 5.379929 2.316441 0.000000 21 C 4.679718 4.969443 5.650493 1.443024 1.441340 22 H 4.859870 5.355246 5.705028 2.080102 2.080773 23 H 5.669980 5.842804 6.668397 2.074538 2.073464 21 22 23 21 C 0.000000 22 H 1.098377 0.000000 23 H 1.097096 1.839426 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700472 0.720727 1.456600 2 6 0 -1.037523 1.359518 0.267716 3 6 0 -0.990287 -1.351723 0.289885 4 6 0 -0.679486 -0.681117 1.471225 5 1 0 -0.281918 1.280778 2.289010 6 1 0 -0.246188 -1.212180 2.314486 7 6 0 0.664490 0.692629 -0.935194 8 1 0 0.362920 1.342377 -1.737730 9 6 0 0.663098 -0.712347 -0.911207 10 1 0 0.380851 -1.379544 -1.708357 11 1 0 -0.846233 -2.430538 0.240024 12 1 0 -0.913506 2.438296 0.188702 13 6 0 -2.070147 -0.795458 -0.613506 14 1 0 -1.967947 -1.196552 -1.635955 15 1 0 -3.045486 -1.165729 -0.244288 16 6 0 -2.087369 0.752814 -0.636102 17 1 0 -1.974980 1.126425 -1.668058 18 1 0 -3.078009 1.111411 -0.296926 19 8 0 1.791835 1.161530 -0.247803 20 8 0 1.800708 -1.154668 -0.215435 21 6 0 2.426518 0.012958 0.352430 22 1 0 2.248552 0.029073 1.436173 23 1 0 3.488668 0.013276 0.077737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9456640 1.0507599 0.9725815 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.4974224262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999410 0.030754 -0.007781 -0.013190 Ang= 3.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.364877473413E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003301480 -0.002861617 -0.002756217 2 6 0.000200083 0.001001154 0.000598486 3 6 0.000324486 -0.000802807 0.000782679 4 6 -0.003544297 0.002701537 -0.002859770 5 1 0.000594706 -0.000110236 -0.000054181 6 1 0.000653559 0.000137460 -0.000074864 7 6 0.007345164 0.000924063 -0.004258337 8 1 0.001757249 -0.003151809 0.004507375 9 6 0.007307734 -0.000847088 -0.004125766 10 1 0.001637435 0.003156903 0.004356386 11 1 -0.001721728 -0.000481889 -0.002347207 12 1 -0.001719671 0.000573613 -0.002379601 13 6 -0.004860902 -0.003321548 0.000307595 14 1 0.000174595 -0.000097656 -0.001244924 15 1 0.001443062 0.000542282 0.000646617 16 6 -0.004864355 0.003161305 0.000463401 17 1 0.000146153 0.000119510 -0.001269847 18 1 0.001409869 -0.000530285 0.000665861 19 8 0.001693121 -0.008441339 0.000669136 20 8 0.001720658 0.008448549 0.000621907 21 6 -0.008205982 -0.000162203 0.009443359 22 1 0.002074967 0.000018870 0.000751359 23 1 -0.000264426 0.000023230 -0.002443446 ------------------------------------------------------------------- Cartesian Forces: Max 0.009443359 RMS 0.003137263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009220214 RMS 0.001765682 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.13085 -0.00066 0.00139 0.00355 0.00505 Eigenvalues --- 0.01049 0.01172 0.01374 0.01699 0.01969 Eigenvalues --- 0.02001 0.02307 0.02458 0.02698 0.02979 Eigenvalues --- 0.03017 0.03197 0.03257 0.03707 0.03796 Eigenvalues --- 0.04037 0.04287 0.04392 0.04516 0.05800 Eigenvalues --- 0.05918 0.06419 0.06508 0.06848 0.06939 Eigenvalues --- 0.07638 0.08841 0.09081 0.09322 0.10114 Eigenvalues --- 0.10215 0.10357 0.12171 0.14359 0.19262 Eigenvalues --- 0.24233 0.24416 0.24524 0.25262 0.25703 Eigenvalues --- 0.25714 0.25966 0.26177 0.26464 0.26765 Eigenvalues --- 0.26957 0.27484 0.30837 0.31757 0.32446 Eigenvalues --- 0.33273 0.34365 0.34547 0.37445 0.41887 Eigenvalues --- 0.43220 0.52384 0.57678 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R1 1 0.61481 0.60668 -0.17239 -0.16453 -0.16243 R2 D58 D60 D63 D67 1 0.15344 0.10665 -0.10421 -0.09335 0.09327 RFO step: Lambda0=4.007255300D-04 Lambda=-5.23894038D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.03782900 RMS(Int)= 0.00111920 Iteration 2 RMS(Cart)= 0.00113221 RMS(Int)= 0.00062783 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00062783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62876 -0.00209 0.00000 0.00452 0.00447 2.63323 R2 2.64954 0.00244 0.00000 0.00669 0.00717 2.65672 R3 2.05429 -0.00020 0.00000 -0.00237 -0.00237 2.05192 R4 4.13526 -0.00922 0.00000 -0.20222 -0.20208 3.93318 R5 2.05745 -0.00022 0.00000 0.00380 0.00380 2.06125 R6 2.85790 -0.00170 0.00000 0.00313 0.00318 2.86108 R7 2.63336 -0.00213 0.00000 -0.01400 -0.01349 2.61987 R8 4.04644 -0.00902 0.00000 0.16690 0.16637 4.21281 R9 2.05892 -0.00014 0.00000 -0.00366 -0.00366 2.05526 R10 2.86070 -0.00165 0.00000 -0.00940 -0.00932 2.85138 R11 2.05352 -0.00023 0.00000 0.00074 0.00074 2.05426 R12 2.03282 -0.00102 0.00000 0.00215 0.00215 2.03497 R13 2.65541 0.00281 0.00000 -0.00666 -0.00689 2.64852 R14 2.64783 0.00444 0.00000 0.02097 0.02090 2.66873 R15 2.03553 -0.00095 0.00000 -0.01038 -0.01038 2.02515 R16 2.65498 0.00432 0.00000 -0.00581 -0.00550 2.64949 R17 2.08447 0.00110 0.00000 0.00303 0.00303 2.08750 R18 2.09130 0.00166 0.00000 0.00518 0.00518 2.09647 R19 2.92630 -0.00170 0.00000 -0.00627 -0.00611 2.92019 R20 2.08483 0.00112 0.00000 0.00212 0.00212 2.08695 R21 2.09154 0.00163 0.00000 0.00371 0.00371 2.09525 R22 2.72692 0.00761 0.00000 0.00504 0.00468 2.73160 R23 2.72374 0.00769 0.00000 0.01586 0.01559 2.73933 R24 2.07563 0.00114 0.00000 -0.00029 -0.00029 2.07534 R25 2.07321 0.00079 0.00000 -0.00022 -0.00022 2.07299 A1 2.06198 -0.00019 0.00000 -0.00345 -0.00329 2.05869 A2 2.10731 -0.00007 0.00000 0.00111 0.00102 2.10833 A3 2.09596 0.00034 0.00000 0.00243 0.00239 2.09835 A4 1.71268 -0.00084 0.00000 0.02305 0.02329 1.73597 A5 2.08222 0.00025 0.00000 -0.00067 -0.00029 2.08194 A6 2.08834 0.00044 0.00000 -0.00469 -0.00581 2.08253 A7 1.74515 -0.00043 0.00000 -0.02472 -0.02504 1.72011 A8 1.66007 -0.00072 0.00000 0.02642 0.02681 1.68688 A9 2.01883 0.00022 0.00000 -0.00615 -0.00595 2.01289 A10 1.73109 -0.00086 0.00000 -0.05065 -0.05025 1.68084 A11 2.07808 0.00027 0.00000 0.01787 0.01672 2.09480 A12 2.08078 0.00045 0.00000 0.01893 0.01691 2.09770 A13 1.73949 -0.00043 0.00000 0.00062 0.00081 1.74030 A14 1.67734 -0.00073 0.00000 -0.03457 -0.03423 1.64310 A15 2.01623 0.00027 0.00000 0.00473 0.00374 2.01996 A16 2.05892 -0.00012 0.00000 0.00410 0.00480 2.06373 A17 2.09750 0.00034 0.00000 -0.00416 -0.00455 2.09295 A18 2.10784 -0.00012 0.00000 0.00191 0.00155 2.10939 A19 1.57878 -0.00165 0.00000 0.00737 0.00665 1.58543 A20 1.86979 0.00039 0.00000 0.03074 0.02984 1.89963 A21 1.82774 -0.00204 0.00000 -0.03035 -0.03021 1.79752 A22 2.23493 0.00171 0.00000 0.01748 0.01703 2.25196 A23 1.97080 -0.00081 0.00000 -0.02044 -0.02047 1.95032 A24 1.90395 0.00096 0.00000 -0.00587 -0.00517 1.89878 A25 1.88482 0.00023 0.00000 -0.02457 -0.02456 1.86026 A26 1.59863 -0.00156 0.00000 -0.06190 -0.05959 1.53904 A27 1.82702 -0.00201 0.00000 -0.02801 -0.02786 1.79915 A28 2.22300 0.00176 0.00000 0.06052 0.05799 2.28099 A29 1.89910 0.00101 0.00000 0.01113 0.00977 1.90886 A30 1.96455 -0.00079 0.00000 0.00351 -0.00043 1.96411 A31 1.93205 0.00036 0.00000 0.00316 0.00295 1.93501 A32 1.88246 -0.00034 0.00000 -0.00244 -0.00243 1.88003 A33 1.96496 0.00050 0.00000 0.00391 0.00421 1.96917 A34 1.84341 0.00011 0.00000 -0.00291 -0.00286 1.84054 A35 1.92950 -0.00054 0.00000 -0.00183 -0.00178 1.92773 A36 1.90667 -0.00012 0.00000 -0.00040 -0.00065 1.90602 A37 1.96564 0.00053 0.00000 0.00112 0.00141 1.96705 A38 1.93097 0.00035 0.00000 0.00404 0.00404 1.93501 A39 1.88411 -0.00038 0.00000 -0.00242 -0.00260 1.88151 A40 1.92955 -0.00056 0.00000 -0.00199 -0.00202 1.92753 A41 1.90649 -0.00010 0.00000 0.00043 0.00027 1.90676 A42 1.84222 0.00013 0.00000 -0.00139 -0.00134 1.84088 A43 1.86667 -0.00040 0.00000 0.00018 -0.00005 1.86661 A44 1.86673 -0.00040 0.00000 0.00076 0.00146 1.86820 A45 1.86497 -0.00105 0.00000 -0.00350 -0.00389 1.86108 A46 1.90442 -0.00044 0.00000 0.00006 0.00023 1.90465 A47 1.89805 -0.00014 0.00000 -0.00511 -0.00518 1.89286 A48 1.90739 -0.00048 0.00000 -0.00886 -0.00875 1.89863 A49 1.89858 -0.00015 0.00000 -0.00708 -0.00706 1.89151 A50 1.98658 0.00208 0.00000 0.02295 0.02294 2.00952 D1 -1.12382 -0.00024 0.00000 -0.03426 -0.03466 -1.15849 D2 -2.97957 0.00072 0.00000 -0.01910 -0.01937 -2.99894 D3 0.63299 -0.00149 0.00000 0.00966 0.00964 0.64263 D4 1.81556 0.00026 0.00000 -0.03346 -0.03371 1.78185 D5 -0.04019 0.00122 0.00000 -0.01830 -0.01842 -0.05861 D6 -2.71081 -0.00099 0.00000 0.01046 0.01059 -2.70022 D7 0.00653 -0.00002 0.00000 -0.02295 -0.02291 -0.01638 D8 2.94199 0.00047 0.00000 -0.01276 -0.01276 2.92924 D9 -2.93421 -0.00047 0.00000 -0.02359 -0.02370 -2.95791 D10 0.00125 0.00002 0.00000 -0.01340 -0.01354 -0.01229 D11 -3.01315 0.00176 0.00000 0.02642 0.02635 -2.98680 D12 0.99497 0.00048 0.00000 -0.00388 -0.00415 0.99082 D13 -1.02565 0.00018 0.00000 0.00348 0.00337 -1.02228 D14 -0.88710 0.00165 0.00000 0.02568 0.02566 -0.86143 D15 3.12102 0.00037 0.00000 -0.00462 -0.00484 3.11619 D16 1.10040 0.00007 0.00000 0.00274 0.00268 1.10309 D17 1.15876 0.00162 0.00000 0.02104 0.02086 1.17962 D18 -1.11631 0.00035 0.00000 -0.00926 -0.00964 -1.12594 D19 -3.13693 0.00005 0.00000 -0.00190 -0.00212 -3.13904 D20 -0.59437 0.00119 0.00000 -0.02219 -0.02215 -0.61652 D21 -2.76365 0.00127 0.00000 -0.02348 -0.02363 -2.78729 D22 1.51180 0.00114 0.00000 -0.02260 -0.02270 1.48910 D23 1.19243 -0.00014 0.00000 0.01970 0.02006 1.21248 D24 -0.97686 -0.00006 0.00000 0.01841 0.01857 -0.95829 D25 -2.98459 -0.00019 0.00000 0.01929 0.01951 -2.96509 D26 3.00174 -0.00095 0.00000 0.00415 0.00427 3.00601 D27 0.83245 -0.00087 0.00000 0.00286 0.00279 0.83524 D28 -1.17528 -0.00100 0.00000 0.00374 0.00372 -1.17156 D29 1.13546 0.00027 0.00000 -0.02379 -0.02385 1.11161 D30 -1.79872 -0.00028 0.00000 -0.03330 -0.03336 -1.83209 D31 2.99468 -0.00069 0.00000 -0.04889 -0.04938 2.94530 D32 0.06050 -0.00124 0.00000 -0.05840 -0.05889 0.00161 D33 -0.65086 0.00153 0.00000 0.04239 0.04276 -0.60811 D34 2.69814 0.00098 0.00000 0.03289 0.03325 2.73138 D35 -0.98866 -0.00043 0.00000 -0.01355 -0.01383 -1.00250 D36 3.01950 -0.00174 0.00000 -0.04442 -0.04539 2.97411 D37 1.03277 -0.00015 0.00000 -0.02550 -0.02605 1.00671 D38 -3.11422 -0.00033 0.00000 -0.01740 -0.01723 -3.13146 D39 0.89395 -0.00164 0.00000 -0.04826 -0.04880 0.84515 D40 -1.09279 -0.00005 0.00000 -0.02935 -0.02946 -1.12225 D41 1.12269 -0.00035 0.00000 -0.01390 -0.01310 1.10959 D42 -1.15232 -0.00165 0.00000 -0.04476 -0.04466 -1.19699 D43 -3.13906 -0.00007 0.00000 -0.02585 -0.02532 3.11880 D44 2.79395 -0.00128 0.00000 -0.04876 -0.04898 2.74497 D45 -1.48046 -0.00115 0.00000 -0.05195 -0.05221 -1.53267 D46 0.62440 -0.00121 0.00000 -0.05166 -0.05205 0.57235 D47 0.97693 0.00006 0.00000 0.02677 0.02689 1.00382 D48 2.98571 0.00019 0.00000 0.02358 0.02366 3.00937 D49 -1.19262 0.00013 0.00000 0.02386 0.02382 -1.16880 D50 -0.83435 0.00087 0.00000 0.04289 0.04282 -0.79154 D51 1.17443 0.00100 0.00000 0.03971 0.03958 1.21402 D52 -3.00390 0.00093 0.00000 0.03999 0.03975 -2.96415 D53 -0.00459 -0.00002 0.00000 0.01377 0.01378 0.00919 D54 1.85506 -0.00097 0.00000 -0.05933 -0.06103 1.79403 D55 -1.97832 0.00170 0.00000 0.05344 0.05371 -1.92461 D56 -1.83001 0.00100 0.00000 -0.03280 -0.03262 -1.86263 D57 0.02964 0.00006 0.00000 -0.10590 -0.10743 -0.07779 D58 2.47945 0.00273 0.00000 0.00687 0.00731 2.48676 D59 1.96473 -0.00173 0.00000 -0.00878 -0.00896 1.95576 D60 -2.45881 -0.00268 0.00000 -0.08188 -0.08377 -2.54258 D61 -0.00900 -0.00001 0.00000 0.03089 0.03097 0.02197 D62 1.88044 0.00012 0.00000 -0.00111 -0.00170 1.87875 D63 -2.71161 -0.00294 0.00000 -0.01312 -0.01364 -2.72525 D64 -0.11632 0.00026 0.00000 -0.01864 -0.01865 -0.13497 D65 -1.88076 0.00002 0.00000 0.00642 0.00667 -1.87409 D66 0.13073 -0.00026 0.00000 -0.03079 -0.03085 0.09987 D67 2.69117 0.00296 0.00000 0.08803 0.08594 2.77711 D68 -0.01741 0.00000 0.00000 0.04242 0.04222 0.02481 D69 2.15266 0.00043 0.00000 0.04703 0.04702 2.19968 D70 -2.11070 0.00021 0.00000 0.04446 0.04441 -2.06629 D71 -2.18836 -0.00043 0.00000 0.03678 0.03657 -2.15179 D72 -0.01829 0.00000 0.00000 0.04139 0.04137 0.02308 D73 2.00154 -0.00023 0.00000 0.03882 0.03876 2.04030 D74 2.07349 -0.00018 0.00000 0.04158 0.04142 2.11490 D75 -2.03963 0.00025 0.00000 0.04619 0.04622 -1.99341 D76 -0.01980 0.00002 0.00000 0.04362 0.04361 0.02381 D77 0.19416 -0.00062 0.00000 -0.00132 -0.00124 0.19293 D78 -1.86619 0.00076 0.00000 0.01107 0.01111 -1.85508 D79 2.24080 -0.00144 0.00000 -0.01415 -0.01421 2.22660 D80 -0.19955 0.00063 0.00000 0.01975 0.01949 -0.18006 D81 1.85886 -0.00074 0.00000 0.01319 0.01306 1.87192 D82 -2.24584 0.00144 0.00000 0.03129 0.03121 -2.21464 Item Value Threshold Converged? Maximum Force 0.009220 0.000450 NO RMS Force 0.001766 0.000300 NO Maximum Displacement 0.154168 0.001800 NO RMS Displacement 0.038454 0.001200 NO Predicted change in Energy=-2.097886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695123 -0.689470 1.413995 2 6 0 0.983229 -1.330266 0.210640 3 6 0 1.055787 1.383402 0.266702 4 6 0 0.723882 0.715943 1.435622 5 1 0 0.278003 -1.240627 2.251408 6 1 0 0.316892 1.253499 2.288328 7 6 0 -0.659970 -0.712954 -0.907768 8 1 0 -0.394105 -1.390302 -1.701581 9 6 0 -0.699256 0.687987 -0.919093 10 1 0 -0.419473 1.388681 -1.680151 11 1 0 0.911478 2.458959 0.194456 12 1 0 0.837313 -2.408359 0.131938 13 6 0 2.069424 0.793132 -0.682433 14 1 0 1.933514 1.194341 -1.702642 15 1 0 3.073772 1.137458 -0.360704 16 6 0 2.043797 -0.751831 -0.701972 17 1 0 1.918812 -1.122442 -1.734761 18 1 0 3.027364 -1.138004 -0.366090 19 8 0 -1.754487 -1.192680 -0.155240 20 8 0 -1.791219 1.128724 -0.158102 21 6 0 -2.378831 -0.043359 0.460162 22 1 0 -2.140050 -0.034989 1.532081 23 1 0 -3.449366 -0.060328 0.221348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393445 0.000000 3 C 2.396488 2.715216 0.000000 4 C 1.405873 2.398919 1.386375 0.000000 5 H 1.085828 2.161044 3.380759 2.166214 0.000000 6 H 2.163942 3.381810 2.156342 1.087067 2.494703 7 C 2.688385 2.081349 2.952611 3.073804 3.337458 8 H 3.374077 2.357379 3.697264 3.940584 4.012511 9 C 3.047126 2.860139 2.229325 2.751506 3.837534 10 H 3.890344 3.596573 2.442675 3.386426 4.780888 11 H 3.383295 3.789939 1.087597 2.147973 4.280102 12 H 2.149062 1.090766 3.800439 3.387288 2.483662 13 C 2.912357 2.546806 1.508885 2.510497 3.994094 14 H 3.846529 3.307163 2.164362 3.397172 4.929938 15 H 3.484996 3.284275 2.127531 2.987716 4.504968 16 C 2.510006 1.514019 2.544349 2.909613 3.475543 17 H 3.405811 2.168661 3.321132 3.854718 4.312281 18 H 2.968035 2.132620 3.262672 3.462559 3.797474 19 O 2.952339 2.765481 3.835606 3.509416 3.150440 20 O 3.458209 3.725609 2.889769 3.006007 3.962479 21 C 3.282749 3.608578 3.724201 3.339893 3.420640 22 H 2.912128 3.630264 3.718386 2.962315 2.796064 23 H 4.358327 4.610939 4.731049 4.415095 4.405398 6 7 8 9 10 6 H 0.000000 7 C 3.877658 0.000000 8 H 4.838861 1.076858 0.000000 9 C 3.411732 1.401537 2.241582 0.000000 10 H 4.038482 2.251951 2.779182 1.071662 0.000000 11 H 2.488165 3.707476 4.485122 2.640227 2.535957 12 H 4.281362 2.489427 2.431999 3.612903 4.390978 13 C 3.479759 3.125486 3.446016 2.780765 2.746767 14 H 4.306368 3.315985 3.478245 2.793174 2.361106 15 H 3.825078 4.202872 4.495964 3.840516 3.742568 16 C 3.993175 2.711867 2.711131 3.105569 3.406806 17 H 4.939280 2.738926 2.328612 3.285917 3.431661 18 H 4.484627 3.751069 3.681527 4.186616 4.471195 19 O 4.030562 1.412233 2.069025 2.287771 3.281927 20 O 3.231830 2.287684 3.267988 1.402048 2.065405 21 C 3.505846 2.296535 3.229013 2.293073 3.235856 22 H 2.875531 2.933110 3.916856 2.933741 3.912245 23 H 4.492578 3.079213 3.847221 3.069803 3.859479 11 12 13 14 15 11 H 0.000000 12 H 4.868284 0.000000 13 C 2.210148 3.525740 0.000000 14 H 2.498560 4.188888 1.104657 0.000000 15 H 2.594240 4.221049 1.109407 1.761880 0.000000 16 C 3.520640 2.212486 1.545299 2.191139 2.178698 17 H 4.190827 2.511531 2.190777 2.317052 2.886020 18 H 4.210621 2.580340 2.178763 2.902191 2.275942 19 O 4.534769 2.877112 4.340931 4.657647 5.365058 20 O 3.032886 4.416363 3.910513 4.032809 4.869216 21 C 4.142261 4.005563 4.668213 4.980556 5.639062 22 H 4.161831 4.056843 4.827994 5.344961 5.669321 23 H 5.036318 4.888442 5.657054 5.852464 6.657688 16 17 18 19 20 16 C 0.000000 17 H 1.104368 0.000000 18 H 1.108760 1.761361 0.000000 19 O 3.862671 3.999118 4.786810 0.000000 20 O 4.305767 4.617134 5.329170 2.321696 0.000000 21 C 4.627324 4.944880 5.577444 1.445498 1.449591 22 H 4.796815 5.322516 5.614433 2.082297 2.081497 23 H 5.612980 5.811350 6.592003 2.072838 2.075399 21 22 23 21 C 0.000000 22 H 1.098224 0.000000 23 H 1.096981 1.852828 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599293 0.626405 1.481246 2 6 0 -0.924634 1.341220 0.330211 3 6 0 -1.077317 -1.368261 0.241909 4 6 0 -0.669916 -0.776672 1.427692 5 1 0 -0.126145 1.118067 2.325889 6 1 0 -0.239416 -1.372171 2.228796 7 6 0 0.643843 0.741795 -0.899659 8 1 0 0.361316 1.469588 -1.641359 9 6 0 0.639725 -0.656874 -0.989181 10 1 0 0.302759 -1.305876 -1.772577 11 1 0 -0.969538 -2.441706 0.104183 12 1 0 -0.749760 2.417539 0.303253 13 6 0 -2.116472 -0.697852 -0.622639 14 1 0 -2.041595 -1.045062 -1.668634 15 1 0 -3.114419 -1.031484 -0.271107 16 6 0 -2.044614 0.844473 -0.559249 17 1 0 -1.957662 1.268584 -1.575221 18 1 0 -2.998821 1.238545 -0.154842 19 8 0 1.787082 1.148025 -0.176896 20 8 0 1.752694 -1.169713 -0.307980 21 6 0 2.404601 -0.050845 0.343531 22 1 0 2.216966 -0.112435 1.423853 23 1 0 3.462576 -0.050409 0.053605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9500353 1.0689049 0.9858830 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5015051411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999365 -0.032016 -0.007132 0.013919 Ang= -4.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.543131885536E-02 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000920743 -0.001097162 -0.001023125 2 6 0.000742614 0.000276277 0.000795828 3 6 -0.000144605 -0.000853048 0.000198877 4 6 -0.002340588 0.001026663 -0.001552982 5 1 0.000405441 -0.000084868 0.000007368 6 1 0.000439087 0.000109837 -0.000001888 7 6 0.003801757 -0.000241230 -0.002068789 8 1 0.000260728 -0.001328882 0.001580348 9 6 0.002907076 -0.000008807 -0.002379701 10 1 0.001689959 0.001833387 0.002411243 11 1 -0.001039985 -0.000198546 -0.001348517 12 1 -0.000629361 0.000198905 -0.000996844 13 6 -0.002460592 -0.001550651 -0.000071353 14 1 0.000011878 -0.000009828 -0.000587344 15 1 0.000742621 0.000234012 0.000216170 16 6 -0.002074276 0.001467789 0.000274834 17 1 0.000193186 0.000030983 -0.000618637 18 1 0.000663497 -0.000266395 0.000414197 19 8 0.000508685 -0.004074931 0.000011641 20 8 0.000810766 0.004496048 0.000871065 21 6 -0.004313065 -0.000009612 0.004721499 22 1 0.000906601 0.000046209 0.000366718 23 1 -0.000160680 0.000003850 -0.001220609 ------------------------------------------------------------------- Cartesian Forces: Max 0.004721499 RMS 0.001556045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005168405 RMS 0.000867121 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13118 0.00073 0.00160 0.00356 0.00501 Eigenvalues --- 0.01048 0.01165 0.01374 0.01701 0.01977 Eigenvalues --- 0.02042 0.02309 0.02442 0.02787 0.02979 Eigenvalues --- 0.03017 0.03213 0.03267 0.03693 0.03762 Eigenvalues --- 0.04069 0.04288 0.04385 0.04692 0.05806 Eigenvalues --- 0.05940 0.06419 0.06505 0.06853 0.06938 Eigenvalues --- 0.07622 0.08840 0.09078 0.09321 0.10106 Eigenvalues --- 0.10221 0.10353 0.12139 0.14347 0.19260 Eigenvalues --- 0.24229 0.24414 0.24522 0.25261 0.25703 Eigenvalues --- 0.25714 0.25965 0.26178 0.26471 0.26763 Eigenvalues --- 0.26956 0.27482 0.30834 0.31751 0.32454 Eigenvalues --- 0.33268 0.34361 0.34535 0.37435 0.41891 Eigenvalues --- 0.43208 0.52365 0.57658 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R1 1 0.61668 0.60239 -0.17211 -0.16350 -0.16242 R2 D60 D58 D63 D67 1 0.15388 -0.10958 0.10822 -0.09413 0.09119 RFO step: Lambda0=7.734882738D-05 Lambda=-1.68449305D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03440008 RMS(Int)= 0.00080052 Iteration 2 RMS(Cart)= 0.00070491 RMS(Int)= 0.00041026 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00041026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00090 0.00000 -0.01032 -0.01000 2.62323 R2 2.65672 0.00097 0.00000 0.00450 0.00474 2.66146 R3 2.05192 -0.00011 0.00000 0.00021 0.00021 2.05213 R4 3.93318 -0.00282 0.00000 0.14125 0.14090 4.07408 R5 2.06125 -0.00004 0.00000 -0.00338 -0.00338 2.05787 R6 2.86108 -0.00078 0.00000 -0.00848 -0.00835 2.85273 R7 2.61987 -0.00091 0.00000 0.00412 0.00402 2.62389 R8 4.21281 -0.00517 0.00000 -0.18788 -0.18782 4.02499 R9 2.05526 0.00003 0.00000 0.00319 0.00319 2.05845 R10 2.85138 -0.00064 0.00000 0.00286 0.00292 2.85430 R11 2.05426 -0.00011 0.00000 -0.00206 -0.00206 2.05219 R12 2.03497 -0.00026 0.00000 -0.00824 -0.00824 2.02672 R13 2.64852 0.00197 0.00000 -0.00490 -0.00516 2.64336 R14 2.66873 0.00250 0.00000 -0.00139 -0.00121 2.66752 R15 2.02515 -0.00007 0.00000 0.00258 0.00258 2.02773 R16 2.64949 0.00265 0.00000 0.01763 0.01761 2.66709 R17 2.08750 0.00054 0.00000 0.00230 0.00230 2.08980 R18 2.09647 0.00081 0.00000 0.00332 0.00332 2.09979 R19 2.92019 -0.00083 0.00000 -0.00599 -0.00575 2.91445 R20 2.08695 0.00055 0.00000 0.00230 0.00230 2.08925 R21 2.09525 0.00081 0.00000 0.00527 0.00527 2.10052 R22 2.73160 0.00407 0.00000 0.01356 0.01340 2.74500 R23 2.73933 0.00386 0.00000 0.00643 0.00622 2.74555 R24 2.07534 0.00056 0.00000 -0.00080 -0.00080 2.07454 R25 2.07299 0.00042 0.00000 0.00041 0.00041 2.07340 A1 2.05869 -0.00012 0.00000 0.00082 0.00141 2.06010 A2 2.10833 -0.00003 0.00000 0.00246 0.00217 2.11049 A3 2.09835 0.00017 0.00000 -0.00181 -0.00213 2.09621 A4 1.73597 -0.00031 0.00000 -0.03704 -0.03680 1.69916 A5 2.08194 0.00010 0.00000 0.01661 0.01579 2.09773 A6 2.08253 0.00022 0.00000 0.01228 0.01115 2.09367 A7 1.72011 -0.00003 0.00000 -0.00371 -0.00357 1.71654 A8 1.68688 -0.00047 0.00000 -0.02661 -0.02650 1.66038 A9 2.01289 0.00008 0.00000 0.00379 0.00313 2.01601 A10 1.68084 -0.00015 0.00000 0.02123 0.02141 1.70225 A11 2.09480 0.00017 0.00000 0.00321 0.00354 2.09834 A12 2.09770 0.00013 0.00000 -0.00023 -0.00092 2.09678 A13 1.74030 -0.00053 0.00000 -0.03272 -0.03297 1.70734 A14 1.64310 -0.00030 0.00000 0.01853 0.01868 1.66178 A15 2.01996 0.00009 0.00000 -0.00605 -0.00582 2.01415 A16 2.06373 0.00000 0.00000 -0.00299 -0.00282 2.06090 A17 2.09295 0.00021 0.00000 0.00420 0.00413 2.09708 A18 2.10939 -0.00013 0.00000 0.00045 0.00033 2.10972 A19 1.58543 -0.00036 0.00000 -0.04312 -0.04156 1.54388 A20 1.89963 -0.00037 0.00000 -0.02268 -0.02268 1.87694 A21 1.79752 -0.00040 0.00000 -0.02118 -0.02114 1.77639 A22 2.25196 0.00080 0.00000 0.05269 0.05128 2.30324 A23 1.95032 -0.00043 0.00000 -0.00469 -0.00696 1.94336 A24 1.89878 0.00030 0.00000 0.00665 0.00578 1.90455 A25 1.86026 0.00046 0.00000 0.02896 0.02837 1.88863 A26 1.53904 -0.00129 0.00000 -0.01958 -0.02011 1.51894 A27 1.79915 -0.00094 0.00000 -0.02785 -0.02779 1.77136 A28 2.28099 0.00093 0.00000 0.02590 0.02596 2.30695 A29 1.90886 0.00040 0.00000 -0.00212 -0.00161 1.90726 A30 1.96411 -0.00046 0.00000 -0.01693 -0.01743 1.94669 A31 1.93501 0.00011 0.00000 0.00218 0.00214 1.93714 A32 1.88003 -0.00012 0.00000 0.00094 0.00079 1.88082 A33 1.96917 0.00027 0.00000 0.00005 0.00035 1.96953 A34 1.84054 0.00005 0.00000 -0.00296 -0.00291 1.83764 A35 1.92773 -0.00016 0.00000 -0.00061 -0.00064 1.92709 A36 1.90602 -0.00016 0.00000 0.00021 0.00004 1.90607 A37 1.96705 0.00019 0.00000 0.00180 0.00218 1.96923 A38 1.93501 0.00023 0.00000 0.00604 0.00585 1.94086 A39 1.88151 -0.00019 0.00000 -0.00509 -0.00513 1.87638 A40 1.92753 -0.00027 0.00000 -0.00064 -0.00066 1.92687 A41 1.90676 -0.00001 0.00000 -0.00042 -0.00067 1.90609 A42 1.84088 0.00004 0.00000 -0.00217 -0.00210 1.83878 A43 1.86661 0.00000 0.00000 0.00365 0.00396 1.87057 A44 1.86820 -0.00006 0.00000 0.00131 0.00107 1.86927 A45 1.86108 -0.00057 0.00000 -0.00289 -0.00324 1.85784 A46 1.90465 -0.00021 0.00000 -0.00581 -0.00567 1.89898 A47 1.89286 -0.00002 0.00000 -0.00779 -0.00782 1.88504 A48 1.89863 -0.00020 0.00000 -0.00134 -0.00119 1.89744 A49 1.89151 -0.00009 0.00000 -0.00599 -0.00606 1.88546 A50 2.00952 0.00097 0.00000 0.02211 0.02211 2.03164 D1 -1.15849 0.00017 0.00000 0.02869 0.02869 -1.12980 D2 -2.99894 0.00036 0.00000 0.05093 0.05133 -2.94761 D3 0.64263 -0.00052 0.00000 -0.02197 -0.02216 0.62047 D4 1.78185 0.00033 0.00000 0.03666 0.03665 1.81849 D5 -0.05861 0.00052 0.00000 0.05890 0.05929 0.00068 D6 -2.70022 -0.00036 0.00000 -0.01400 -0.01420 -2.71442 D7 -0.01638 -0.00015 0.00000 0.01466 0.01464 -0.00174 D8 2.92924 0.00025 0.00000 0.02407 0.02415 2.95338 D9 -2.95791 -0.00029 0.00000 0.00623 0.00624 -2.95167 D10 -0.01229 0.00011 0.00000 0.01564 0.01574 0.00345 D11 -2.98680 0.00071 0.00000 0.03317 0.03389 -2.95291 D12 0.99082 0.00012 0.00000 0.00272 0.00296 0.99378 D13 -1.02228 0.00013 0.00000 0.01494 0.01526 -1.00702 D14 -0.86143 0.00071 0.00000 0.03919 0.03962 -0.82181 D15 3.11619 0.00012 0.00000 0.00873 0.00869 3.12488 D16 1.10309 0.00013 0.00000 0.02095 0.02099 1.12407 D17 1.17962 0.00068 0.00000 0.03627 0.03636 1.21598 D18 -1.12594 0.00009 0.00000 0.00581 0.00542 -1.12052 D19 -3.13904 0.00010 0.00000 0.01803 0.01772 -3.12132 D20 -0.61652 0.00047 0.00000 0.01938 0.01962 -0.59690 D21 -2.78729 0.00050 0.00000 0.01424 0.01431 -2.77297 D22 1.48910 0.00044 0.00000 0.01652 0.01666 1.50576 D23 1.21248 -0.00012 0.00000 -0.03723 -0.03710 1.17538 D24 -0.95829 -0.00009 0.00000 -0.04236 -0.04241 -1.00069 D25 -2.96509 -0.00015 0.00000 -0.04009 -0.04006 -3.00515 D26 3.00601 -0.00038 0.00000 -0.05418 -0.05396 2.95205 D27 0.83524 -0.00034 0.00000 -0.05932 -0.05926 0.77598 D28 -1.17156 -0.00041 0.00000 -0.05704 -0.05692 -1.22847 D29 1.11161 0.00041 0.00000 0.03206 0.03233 1.14393 D30 -1.83209 -0.00003 0.00000 0.02212 0.02231 -1.80978 D31 2.94530 -0.00026 0.00000 0.00745 0.00761 2.95291 D32 0.00161 -0.00071 0.00000 -0.00248 -0.00240 -0.00080 D33 -0.60811 0.00083 0.00000 -0.00250 -0.00252 -0.61062 D34 2.73138 0.00038 0.00000 -0.01243 -0.01253 2.71885 D35 -1.00250 -0.00019 0.00000 -0.00314 -0.00314 -1.00564 D36 2.97411 -0.00081 0.00000 -0.03007 -0.02985 2.94427 D37 1.00671 0.00003 0.00000 -0.00622 -0.00640 1.00031 D38 -3.13146 -0.00020 0.00000 -0.00448 -0.00445 -3.13590 D39 0.84515 -0.00082 0.00000 -0.03140 -0.03115 0.81400 D40 -1.12225 0.00002 0.00000 -0.00756 -0.00771 -1.12995 D41 1.10959 -0.00013 0.00000 0.00302 0.00311 1.11270 D42 -1.19699 -0.00075 0.00000 -0.02390 -0.02359 -1.22057 D43 3.11880 0.00009 0.00000 -0.00006 -0.00015 3.11865 D44 2.74497 -0.00054 0.00000 0.00335 0.00349 2.74846 D45 -1.53267 -0.00050 0.00000 0.00151 0.00160 -1.53107 D46 0.57235 -0.00061 0.00000 0.00244 0.00241 0.57476 D47 1.00382 -0.00021 0.00000 -0.03262 -0.03278 0.97104 D48 3.00937 -0.00017 0.00000 -0.03447 -0.03467 2.97470 D49 -1.16880 -0.00028 0.00000 -0.03354 -0.03386 -1.20266 D50 -0.79154 0.00052 0.00000 -0.00415 -0.00411 -0.79564 D51 1.21402 0.00056 0.00000 -0.00600 -0.00600 1.20802 D52 -2.96415 0.00045 0.00000 -0.00507 -0.00519 -2.96934 D53 0.00919 0.00002 0.00000 -0.00311 -0.00311 0.00608 D54 1.79403 -0.00090 0.00000 0.00943 0.00922 1.80325 D55 -1.92461 0.00070 0.00000 0.01578 0.01589 -1.90871 D56 -1.86263 0.00041 0.00000 0.04786 0.04905 -1.81357 D57 -0.07779 -0.00051 0.00000 0.06040 0.06139 -0.01640 D58 2.48676 0.00109 0.00000 0.06675 0.06806 2.55482 D59 1.95576 -0.00048 0.00000 -0.03589 -0.03601 1.91976 D60 -2.54258 -0.00140 0.00000 -0.02336 -0.02367 -2.56626 D61 0.02197 0.00020 0.00000 -0.01701 -0.01700 0.00496 D62 1.87875 -0.00046 0.00000 -0.00271 -0.00287 1.87588 D63 -2.72525 -0.00115 0.00000 -0.06095 -0.05927 -2.78451 D64 -0.13497 0.00003 0.00000 0.03057 0.03054 -0.10443 D65 -1.87409 -0.00056 0.00000 -0.02196 -0.02152 -1.89561 D66 0.09987 -0.00033 0.00000 -0.00338 -0.00338 0.09650 D67 2.77711 0.00140 0.00000 0.01618 0.01631 2.79341 D68 0.02481 0.00000 0.00000 -0.01187 -0.01174 0.01307 D69 2.19968 0.00024 0.00000 -0.00309 -0.00292 2.19676 D70 -2.06629 0.00013 0.00000 -0.00632 -0.00621 -2.07250 D71 -2.15179 -0.00021 0.00000 -0.01430 -0.01432 -2.16611 D72 0.02308 0.00002 0.00000 -0.00552 -0.00550 0.01758 D73 2.04030 -0.00008 0.00000 -0.00875 -0.00880 2.03150 D74 2.11490 -0.00008 0.00000 -0.01051 -0.01048 2.10442 D75 -1.99341 0.00015 0.00000 -0.00173 -0.00166 -1.99507 D76 0.02381 0.00005 0.00000 -0.00496 -0.00495 0.01885 D77 0.19293 -0.00032 0.00000 -0.03272 -0.03251 0.16042 D78 -1.85508 0.00033 0.00000 -0.02657 -0.02647 -1.88155 D79 2.22660 -0.00073 0.00000 -0.04512 -0.04506 2.18154 D80 -0.18006 0.00045 0.00000 0.02288 0.02274 -0.15733 D81 1.87192 -0.00021 0.00000 0.01381 0.01374 1.88567 D82 -2.21464 0.00081 0.00000 0.03647 0.03647 -2.17816 Item Value Threshold Converged? Maximum Force 0.005168 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.143023 0.001800 NO RMS Displacement 0.034685 0.001200 NO Predicted change in Energy=-9.168314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694385 -0.713346 1.411514 2 6 0 1.023872 -1.358113 0.227163 3 6 0 1.002333 1.356205 0.239060 4 6 0 0.682176 0.694973 1.417286 5 1 0 0.282773 -1.265062 2.251426 6 1 0 0.264216 1.233416 2.262703 7 6 0 -0.669006 -0.692163 -0.929824 8 1 0 -0.391553 -1.397924 -1.688223 9 6 0 -0.669938 0.706489 -0.908983 10 1 0 -0.382036 1.438117 -1.639206 11 1 0 0.835793 2.428961 0.149618 12 1 0 0.871208 -2.431701 0.127291 13 6 0 2.041342 0.781743 -0.694675 14 1 0 1.905009 1.165056 -1.722993 15 1 0 3.034616 1.159770 -0.370356 16 6 0 2.060215 -0.760400 -0.693504 17 1 0 1.951430 -1.147948 -1.723205 18 1 0 3.056482 -1.113720 -0.349761 19 8 0 -1.750796 -1.166879 -0.157186 20 8 0 -1.747276 1.159996 -0.118019 21 6 0 -2.362694 -0.013068 0.478676 22 1 0 -2.122559 -0.030508 1.549749 23 1 0 -3.428360 -0.007377 0.217589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388155 0.000000 3 C 2.398442 2.714430 0.000000 4 C 1.408384 2.397564 1.388505 0.000000 5 H 1.085941 2.157668 3.382074 2.167268 0.000000 6 H 2.167822 3.381793 2.157551 1.085975 2.498573 7 C 2.709456 2.155909 2.890584 3.042822 3.369636 8 H 3.355038 2.381955 3.639033 3.895805 3.999150 9 C 3.043356 2.902137 2.129935 2.690701 3.844848 10 H 3.885148 3.644010 2.334753 3.320686 4.783949 11 H 3.389170 3.792534 1.089284 2.153437 4.285934 12 H 2.152496 1.088977 3.791822 3.387611 2.493843 13 C 2.913008 2.542442 1.510433 2.513014 3.995183 14 H 3.849564 3.308458 2.168182 3.402595 4.932863 15 H 3.487163 3.277172 2.130762 2.990933 4.508458 16 C 2.509742 1.509601 2.543385 2.910762 3.476579 17 H 3.405218 2.169901 3.319948 3.856171 4.312288 18 H 2.973532 2.126987 3.266002 3.468596 3.805594 19 O 2.940311 2.807682 3.755354 3.444533 3.153800 20 O 3.436654 3.760224 2.779632 2.911295 3.951743 21 C 3.272050 3.652565 3.640842 3.263976 3.421787 22 H 2.901819 3.662212 3.661398 2.900070 2.793223 23 H 4.349813 4.652628 4.635823 4.339247 4.414835 6 7 8 9 10 6 H 0.000000 7 C 3.843304 0.000000 8 H 4.792056 1.072496 0.000000 9 C 3.348117 1.398808 2.261254 0.000000 10 H 3.960358 2.263552 2.836481 1.073030 0.000000 11 H 2.494224 3.629191 4.419172 2.520867 2.380078 12 H 4.285033 2.552595 2.441178 3.646537 4.434707 13 C 3.479694 3.094136 3.414244 2.720778 2.682485 14 H 4.310760 3.271687 3.441551 2.739206 2.304812 15 H 3.822766 4.178454 4.474059 3.770849 3.655266 16 C 3.992502 2.740283 2.721593 3.106755 3.419418 17 H 4.940147 2.775586 2.356540 3.312622 3.484229 18 H 4.486733 3.793869 3.709608 4.184746 4.471906 19 O 3.959489 1.411593 2.060339 2.289751 3.294828 20 O 3.117583 2.291765 3.293400 1.411364 2.062824 21 C 3.411324 2.305129 3.240166 2.304079 3.242587 22 H 2.793296 2.949387 3.917993 2.949345 3.918637 23 H 4.399678 3.065864 3.845509 3.063929 3.849316 11 12 13 14 15 11 H 0.000000 12 H 4.860842 0.000000 13 C 2.208960 3.517252 0.000000 14 H 2.499470 4.174800 1.105873 0.000000 15 H 2.591533 4.222162 1.111162 1.762290 0.000000 16 C 3.518819 2.209228 1.542258 2.188908 2.177369 17 H 4.188841 2.497847 2.188531 2.313470 2.886011 18 H 4.210870 2.596165 2.177672 2.899048 2.273689 19 O 4.440117 2.924997 4.297247 4.610269 5.325308 20 O 2.890354 4.451620 3.850874 3.989380 4.788545 21 C 4.037586 4.053564 4.626447 4.944554 5.588145 22 H 4.094044 4.092891 4.799506 5.325554 5.630277 23 H 4.911554 4.936778 5.601122 5.795281 6.593782 16 17 18 19 20 16 C 0.000000 17 H 1.105583 0.000000 18 H 1.111550 1.763140 0.000000 19 O 3.869970 4.019857 4.811427 0.000000 20 O 4.303033 4.645821 5.319735 2.327208 0.000000 21 C 4.636231 4.974726 5.591530 1.452591 1.452881 22 H 4.802138 5.343996 5.621740 2.084029 2.083167 23 H 5.614409 5.831786 6.602958 2.073432 2.073990 21 22 23 21 C 0.000000 22 H 1.097801 0.000000 23 H 1.097197 1.865556 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597129 0.706912 1.452615 2 6 0 -0.997506 1.358039 0.293863 3 6 0 -0.979333 -1.356328 0.290941 4 6 0 -0.586692 -0.701432 1.450635 5 1 0 -0.134069 1.253892 2.268492 6 1 0 -0.118588 -1.244632 2.266205 7 6 0 0.620406 0.695929 -0.967847 8 1 0 0.298120 1.405838 -1.704331 9 6 0 0.620523 -0.702811 -0.954048 10 1 0 0.287385 -1.430401 -1.668907 11 1 0 -0.820181 -2.428815 0.186150 12 1 0 -0.849636 2.431935 0.190168 13 6 0 -2.072672 -0.775927 -0.574594 14 1 0 -2.000091 -1.154207 -1.611219 15 1 0 -3.044803 -1.154408 -0.191979 16 6 0 -2.089135 0.766211 -0.564613 17 1 0 -2.042983 1.158823 -1.597105 18 1 0 -3.061972 1.118974 -0.158796 19 8 0 1.748155 1.165455 -0.260513 20 8 0 1.743563 -1.161583 -0.232758 21 6 0 2.396092 0.007723 0.330974 22 1 0 2.221973 0.020042 1.414808 23 1 0 3.443774 0.002086 0.005135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528204 1.0843866 0.9969617 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3051299213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999555 0.026522 -0.005635 -0.012448 Ang= 3.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.607643982028E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279923 -0.000380095 -0.000842376 2 6 0.000233556 0.000156999 0.000611275 3 6 0.000529491 -0.000302808 0.000602310 4 6 0.000995191 0.000401545 0.000004777 5 1 -0.000010894 -0.000046753 -0.000009977 6 1 -0.000038602 -0.000000944 -0.000019452 7 6 -0.001032752 0.000557581 -0.000027885 8 1 0.000900222 -0.000061749 0.000260186 9 6 0.000008931 -0.000068841 -0.000038483 10 1 -0.000646663 -0.000276544 -0.000940790 11 1 0.000228902 0.000159595 0.000438518 12 1 -0.000294330 0.000096942 -0.000144373 13 6 0.000392401 0.000188168 0.000113055 14 1 0.000124549 -0.000030237 -0.000048700 15 1 -0.000049647 0.000018628 0.000123022 16 6 -0.000165044 -0.000032715 -0.000077762 17 1 -0.000142306 -0.000059790 0.000046874 18 1 0.000037657 0.000030348 -0.000102003 19 8 0.000256480 -0.000425834 0.000305144 20 8 -0.000544210 0.000094057 -0.000141270 21 6 -0.000392086 0.000041471 -0.000227151 22 1 -0.000054191 -0.000054491 0.000016562 23 1 -0.000056731 -0.000004532 0.000098499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032752 RMS 0.000351244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001937162 RMS 0.000246818 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.13157 0.00078 0.00240 0.00365 0.00466 Eigenvalues --- 0.01053 0.01136 0.01391 0.01700 0.01974 Eigenvalues --- 0.02167 0.02307 0.02448 0.02941 0.02980 Eigenvalues --- 0.03022 0.03220 0.03292 0.03707 0.03734 Eigenvalues --- 0.04182 0.04280 0.04510 0.04775 0.05805 Eigenvalues --- 0.06010 0.06419 0.06504 0.06848 0.06937 Eigenvalues --- 0.07623 0.08839 0.09078 0.09320 0.10103 Eigenvalues --- 0.10222 0.10349 0.12113 0.14343 0.19241 Eigenvalues --- 0.24225 0.24415 0.24519 0.25261 0.25703 Eigenvalues --- 0.25714 0.25964 0.26178 0.26474 0.26762 Eigenvalues --- 0.26954 0.27482 0.30834 0.31742 0.32441 Eigenvalues --- 0.33269 0.34352 0.34533 0.37425 0.41885 Eigenvalues --- 0.43208 0.52355 0.57668 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R1 1 0.61706 0.59402 -0.17232 -0.16294 -0.16163 R2 D58 D60 D63 D67 1 0.15414 0.11618 -0.11572 -0.09435 0.09357 RFO step: Lambda0=8.916467341D-06 Lambda=-1.98402779D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01365295 RMS(Int)= 0.00007793 Iteration 2 RMS(Cart)= 0.00010920 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62323 -0.00073 0.00000 0.00152 0.00154 2.62477 R2 2.66146 0.00020 0.00000 -0.00082 -0.00080 2.66066 R3 2.05213 0.00002 0.00000 -0.00015 -0.00015 2.05199 R4 4.07408 -0.00023 0.00000 -0.05276 -0.05277 4.02131 R5 2.05787 -0.00004 0.00000 0.00073 0.00073 2.05860 R6 2.85273 -0.00006 0.00000 0.00174 0.00174 2.85448 R7 2.62389 -0.00036 0.00000 -0.00148 -0.00148 2.62241 R8 4.02499 0.00194 0.00000 0.05069 0.05069 4.07568 R9 2.05845 0.00009 0.00000 -0.00038 -0.00038 2.05806 R10 2.85430 0.00005 0.00000 -0.00126 -0.00126 2.85304 R11 2.05219 0.00000 0.00000 0.00029 0.00029 2.05248 R12 2.02672 0.00009 0.00000 0.00215 0.00215 2.02887 R13 2.64336 -0.00010 0.00000 0.00094 0.00094 2.64430 R14 2.66752 0.00023 0.00000 0.00142 0.00143 2.66896 R15 2.02773 0.00028 0.00000 -0.00005 -0.00005 2.02769 R16 2.66709 0.00051 0.00000 -0.00164 -0.00165 2.66544 R17 2.08980 0.00002 0.00000 -0.00015 -0.00015 2.08965 R18 2.09979 0.00000 0.00000 0.00025 0.00025 2.10004 R19 2.91445 -0.00003 0.00000 0.00050 0.00049 2.91494 R20 2.08925 -0.00001 0.00000 -0.00006 -0.00006 2.08919 R21 2.10052 -0.00001 0.00000 -0.00036 -0.00036 2.10017 R22 2.74500 0.00013 0.00000 -0.00008 -0.00007 2.74493 R23 2.74555 0.00021 0.00000 0.00092 0.00091 2.74646 R24 2.07454 0.00001 0.00000 -0.00008 -0.00008 2.07446 R25 2.07340 0.00003 0.00000 0.00020 0.00020 2.07360 A1 2.06010 0.00008 0.00000 -0.00074 -0.00072 2.05938 A2 2.11049 -0.00007 0.00000 -0.00025 -0.00026 2.11023 A3 2.09621 0.00001 0.00000 0.00145 0.00145 2.09766 A4 1.69916 0.00010 0.00000 0.00905 0.00906 1.70822 A5 2.09773 0.00005 0.00000 -0.00095 -0.00094 2.09679 A6 2.09367 -0.00001 0.00000 -0.00210 -0.00216 2.09152 A7 1.71654 -0.00026 0.00000 -0.00800 -0.00800 1.70854 A8 1.66038 0.00009 0.00000 0.00657 0.00658 1.66696 A9 2.01601 -0.00002 0.00000 -0.00018 -0.00018 2.01583 A10 1.70225 0.00003 0.00000 -0.00488 -0.00489 1.69736 A11 2.09834 -0.00006 0.00000 -0.00093 -0.00091 2.09743 A12 2.09678 -0.00007 0.00000 0.00050 0.00047 2.09724 A13 1.70734 0.00016 0.00000 0.00699 0.00698 1.71432 A14 1.66178 0.00006 0.00000 -0.00531 -0.00529 1.65649 A15 2.01415 0.00002 0.00000 0.00181 0.00182 2.01597 A16 2.06090 -0.00003 0.00000 0.00029 0.00030 2.06120 A17 2.09708 0.00001 0.00000 -0.00056 -0.00057 2.09651 A18 2.10972 0.00000 0.00000 -0.00002 -0.00002 2.10970 A19 1.54388 -0.00060 0.00000 -0.00846 -0.00843 1.53544 A20 1.87694 0.00050 0.00000 0.01299 0.01298 1.88993 A21 1.77639 -0.00008 0.00000 0.00094 0.00091 1.77730 A22 2.30324 0.00001 0.00000 -0.00524 -0.00521 2.29803 A23 1.94336 0.00002 0.00000 0.00120 0.00119 1.94455 A24 1.90455 0.00006 0.00000 0.00085 0.00081 1.90536 A25 1.88863 -0.00066 0.00000 -0.01351 -0.01352 1.87512 A26 1.51894 0.00063 0.00000 0.00808 0.00803 1.52697 A27 1.77136 0.00057 0.00000 0.01095 0.01095 1.78232 A28 2.30695 -0.00021 0.00000 -0.00382 -0.00379 2.30315 A29 1.90726 -0.00007 0.00000 -0.00020 -0.00017 1.90708 A30 1.94669 0.00006 0.00000 0.00253 0.00247 1.94915 A31 1.93714 0.00008 0.00000 0.00167 0.00167 1.93881 A32 1.88082 0.00001 0.00000 -0.00173 -0.00174 1.87908 A33 1.96953 -0.00013 0.00000 -0.00044 -0.00043 1.96910 A34 1.83764 -0.00002 0.00000 0.00045 0.00045 1.83809 A35 1.92709 0.00000 0.00000 -0.00013 -0.00014 1.92695 A36 1.90607 0.00007 0.00000 0.00018 0.00018 1.90625 A37 1.96923 0.00007 0.00000 -0.00055 -0.00054 1.96869 A38 1.94086 -0.00008 0.00000 -0.00127 -0.00128 1.93958 A39 1.87638 0.00000 0.00000 0.00170 0.00170 1.87807 A40 1.92687 0.00005 0.00000 0.00082 0.00082 1.92769 A41 1.90609 -0.00007 0.00000 -0.00055 -0.00056 1.90553 A42 1.83878 0.00002 0.00000 -0.00008 -0.00008 1.83870 A43 1.87057 0.00010 0.00000 -0.00060 -0.00061 1.86996 A44 1.86927 0.00003 0.00000 0.00126 0.00121 1.87048 A45 1.85784 -0.00010 0.00000 0.00113 0.00111 1.85895 A46 1.89898 -0.00004 0.00000 -0.00039 -0.00039 1.89859 A47 1.88504 0.00008 0.00000 0.00058 0.00059 1.88563 A48 1.89744 0.00002 0.00000 -0.00040 -0.00039 1.89706 A49 1.88546 0.00012 0.00000 0.00029 0.00030 1.88575 A50 2.03164 -0.00008 0.00000 -0.00101 -0.00101 2.03063 D1 -1.12980 -0.00025 0.00000 -0.00933 -0.00933 -1.13913 D2 -2.94761 -0.00002 0.00000 -0.00526 -0.00527 -2.95288 D3 0.62047 -0.00008 0.00000 0.00343 0.00343 0.62390 D4 1.81849 -0.00014 0.00000 -0.00645 -0.00645 1.81204 D5 0.00068 0.00010 0.00000 -0.00238 -0.00238 -0.00171 D6 -2.71442 0.00003 0.00000 0.00631 0.00631 -2.70811 D7 -0.00174 0.00018 0.00000 0.00016 0.00016 -0.00158 D8 2.95338 0.00004 0.00000 -0.00160 -0.00160 2.95179 D9 -2.95167 0.00008 0.00000 -0.00250 -0.00251 -2.95418 D10 0.00345 -0.00007 0.00000 -0.00426 -0.00426 -0.00081 D11 -2.95291 -0.00008 0.00000 -0.00709 -0.00707 -2.95998 D12 0.99378 0.00003 0.00000 -0.00139 -0.00136 0.99242 D13 -1.00702 -0.00019 0.00000 -0.00762 -0.00760 -1.01462 D14 -0.82181 -0.00006 0.00000 -0.00773 -0.00774 -0.82955 D15 3.12488 0.00004 0.00000 -0.00203 -0.00203 3.12285 D16 1.12407 -0.00017 0.00000 -0.00826 -0.00827 1.11580 D17 1.21598 -0.00011 0.00000 -0.00794 -0.00797 1.20800 D18 -1.12052 0.00000 0.00000 -0.00223 -0.00226 -1.12278 D19 -3.12132 -0.00022 0.00000 -0.00847 -0.00850 -3.12982 D20 -0.59690 0.00002 0.00000 -0.00593 -0.00593 -0.60283 D21 -2.77297 -0.00005 0.00000 -0.00561 -0.00560 -2.77858 D22 1.50576 -0.00002 0.00000 -0.00581 -0.00580 1.49995 D23 1.17538 0.00019 0.00000 0.00823 0.00823 1.18361 D24 -1.00069 0.00012 0.00000 0.00856 0.00856 -0.99214 D25 -3.00515 0.00015 0.00000 0.00835 0.00836 -2.99679 D26 2.95205 -0.00006 0.00000 0.00253 0.00253 2.95458 D27 0.77598 -0.00013 0.00000 0.00285 0.00285 0.77883 D28 -1.22847 -0.00010 0.00000 0.00265 0.00265 -1.22582 D29 1.14393 -0.00016 0.00000 -0.01125 -0.01124 1.13269 D30 -1.80978 -0.00002 0.00000 -0.00942 -0.00941 -1.81919 D31 2.95291 0.00003 0.00000 -0.00628 -0.00627 2.94664 D32 -0.00080 0.00018 0.00000 -0.00445 -0.00444 -0.00524 D33 -0.61062 -0.00024 0.00000 -0.00210 -0.00211 -0.61273 D34 2.71885 -0.00010 0.00000 -0.00027 -0.00028 2.71858 D35 -1.00564 0.00009 0.00000 0.00001 0.00004 -1.00561 D36 2.94427 0.00022 0.00000 0.00414 0.00417 2.94843 D37 1.00031 0.00002 0.00000 -0.00030 -0.00035 0.99996 D38 -3.13590 0.00010 0.00000 0.00048 0.00051 -3.13539 D39 0.81400 0.00023 0.00000 0.00461 0.00464 0.81864 D40 -1.12995 0.00003 0.00000 0.00017 0.00013 -1.12983 D41 1.11270 0.00004 0.00000 -0.00151 -0.00147 1.11124 D42 -1.22057 0.00018 0.00000 0.00262 0.00266 -1.21791 D43 3.11865 -0.00003 0.00000 -0.00182 -0.00185 3.11680 D44 2.74846 0.00010 0.00000 -0.00006 -0.00006 2.74840 D45 -1.53107 0.00012 0.00000 0.00037 0.00037 -1.53069 D46 0.57476 0.00013 0.00000 -0.00085 -0.00085 0.57392 D47 0.97104 0.00003 0.00000 0.00882 0.00882 0.97986 D48 2.97470 0.00006 0.00000 0.00926 0.00925 2.98395 D49 -1.20266 0.00007 0.00000 0.00804 0.00803 -1.19462 D50 -0.79564 -0.00018 0.00000 0.00331 0.00331 -0.79234 D51 1.20802 -0.00016 0.00000 0.00374 0.00374 1.21175 D52 -2.96934 -0.00015 0.00000 0.00252 0.00252 -2.96682 D53 0.00608 0.00000 0.00000 0.00205 0.00204 0.00812 D54 1.80325 0.00013 0.00000 -0.00185 -0.00185 1.80140 D55 -1.90871 -0.00030 0.00000 -0.00395 -0.00397 -1.91268 D56 -1.81357 0.00037 0.00000 0.00417 0.00417 -1.80940 D57 -0.01640 0.00050 0.00000 0.00026 0.00028 -0.01612 D58 2.55482 0.00006 0.00000 -0.00183 -0.00183 2.55298 D59 1.91976 0.00017 0.00000 0.00978 0.00978 1.92954 D60 -2.56626 0.00030 0.00000 0.00587 0.00589 -2.56037 D61 0.00496 -0.00014 0.00000 0.00378 0.00377 0.00874 D62 1.87588 0.00070 0.00000 0.02048 0.02047 1.89635 D63 -2.78451 0.00001 0.00000 0.01185 0.01186 -2.77266 D64 -0.10443 0.00016 0.00000 0.00512 0.00513 -0.09930 D65 -1.89561 0.00055 0.00000 -0.00100 -0.00099 -1.89660 D66 0.09650 0.00005 0.00000 -0.01109 -0.01109 0.08541 D67 2.79341 -0.00038 0.00000 -0.01477 -0.01477 2.77864 D68 0.01307 -0.00006 0.00000 0.00474 0.00474 0.01781 D69 2.19676 -0.00007 0.00000 0.00328 0.00328 2.20004 D70 -2.07250 -0.00006 0.00000 0.00332 0.00332 -2.06917 D71 -2.16611 -0.00007 0.00000 0.00297 0.00297 -2.16314 D72 0.01758 -0.00008 0.00000 0.00151 0.00151 0.01909 D73 2.03150 -0.00007 0.00000 0.00155 0.00155 2.03306 D74 2.10442 -0.00009 0.00000 0.00240 0.00240 2.10682 D75 -1.99507 -0.00010 0.00000 0.00094 0.00094 -1.99413 D76 0.01885 -0.00009 0.00000 0.00098 0.00098 0.01984 D77 0.16042 -0.00013 0.00000 -0.01176 -0.01176 0.14866 D78 -1.88155 -0.00008 0.00000 -0.01170 -0.01170 -1.89325 D79 2.18154 0.00000 0.00000 -0.01057 -0.01057 2.17097 D80 -0.15733 0.00006 0.00000 0.01379 0.01381 -0.14352 D81 1.88567 -0.00003 0.00000 0.01374 0.01374 1.89941 D82 -2.17816 -0.00004 0.00000 0.01241 0.01242 -2.16574 Item Value Threshold Converged? Maximum Force 0.001937 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.056905 0.001800 NO RMS Displacement 0.013657 0.001200 NO Predicted change in Energy=-9.571264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696261 -0.706801 1.411715 2 6 0 1.012012 -1.349768 0.221702 3 6 0 1.020259 1.363604 0.246798 4 6 0 0.699878 0.701106 1.423328 5 1 0 0.285928 -1.258696 2.252036 6 1 0 0.291291 1.240216 2.273086 7 6 0 -0.661906 -0.694147 -0.916931 8 1 0 -0.375169 -1.399617 -1.673755 9 6 0 -0.678284 0.705030 -0.907690 10 1 0 -0.397704 1.430695 -1.646625 11 1 0 0.859371 2.437390 0.161970 12 1 0 0.851118 -2.422389 0.120169 13 6 0 2.048728 0.783976 -0.694302 14 1 0 1.912040 1.171845 -1.720778 15 1 0 3.046390 1.152263 -0.371798 16 6 0 2.053860 -0.758527 -0.698444 17 1 0 1.939434 -1.142388 -1.728883 18 1 0 3.047687 -1.121240 -0.358049 19 8 0 -1.742970 -1.175688 -0.146118 20 8 0 -1.761350 1.152648 -0.122779 21 6 0 -2.375455 -0.023018 0.471316 22 1 0 -2.152672 -0.031160 1.546198 23 1 0 -3.437113 -0.028820 0.193973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388970 0.000000 3 C 2.397620 2.713501 0.000000 4 C 1.407959 2.397377 1.387722 0.000000 5 H 1.085864 2.158181 3.381816 2.167703 0.000000 6 H 2.167218 3.381661 2.156957 1.086127 2.499007 7 C 2.695807 2.127987 2.901428 3.045982 3.355512 8 H 3.338874 2.349364 3.642957 3.893673 3.983559 9 C 3.043400 2.890471 2.156759 2.707950 3.843149 10 H 3.888328 3.634408 2.366468 3.340898 4.785367 11 H 3.387389 3.790704 1.089081 2.152009 4.284655 12 H 2.152978 1.089363 3.791885 3.387819 2.493687 13 C 2.913227 2.542972 1.509764 2.512095 3.995107 14 H 3.849668 3.307841 2.168732 3.402401 4.933054 15 H 3.487140 3.278887 2.128975 2.988669 4.507480 16 C 2.509686 1.510524 2.542687 2.909590 3.475785 17 H 3.405668 2.169771 3.320873 3.856346 4.312230 18 H 2.972042 2.128923 3.263550 3.465033 3.802466 19 O 2.931987 2.784873 3.773304 3.457315 3.142365 20 O 3.442684 3.751304 2.813971 2.941425 3.955461 21 C 3.284410 3.646574 3.674780 3.299752 3.432321 22 H 2.931040 3.675355 3.701526 2.947601 2.819898 23 H 4.362033 4.641162 4.670096 4.377077 4.428234 6 7 8 9 10 6 H 0.000000 7 C 3.850527 0.000000 8 H 4.794835 1.073633 0.000000 9 C 3.368061 1.399303 2.260149 0.000000 10 H 3.984361 2.262125 2.830532 1.073005 0.000000 11 H 2.492539 3.644837 4.429063 2.551397 2.421712 12 H 4.285223 2.520246 2.401668 3.629920 4.418979 13 C 3.478812 3.095472 3.406271 2.736487 2.703737 14 H 4.310737 3.279222 3.441795 2.754779 2.325386 15 H 3.820173 4.178261 4.462539 3.789511 3.683001 16 C 3.991443 2.725301 2.694886 3.106508 3.420805 17 H 4.940540 2.761731 2.329506 3.307531 3.477030 18 H 4.482976 3.775691 3.677570 4.185717 4.476999 19 O 3.978361 1.412350 2.062692 2.291429 3.294616 20 O 3.156132 2.291311 3.292579 1.410489 2.063721 21 C 3.457409 2.305188 3.239983 2.304800 3.241983 22 H 2.849161 2.954478 3.924320 2.955903 3.925691 23 H 4.453556 3.062440 3.839660 3.059957 3.841353 11 12 13 14 15 11 H 0.000000 12 H 4.859966 0.000000 13 C 2.209423 3.518297 0.000000 14 H 2.500891 4.175304 1.105794 0.000000 15 H 2.592203 4.223670 1.111294 1.762635 0.000000 16 C 3.518665 2.210238 1.542517 2.188976 2.177828 17 H 4.190068 2.498366 2.189333 2.314409 2.886599 18 H 4.209869 2.597422 2.177345 2.899131 2.273544 19 O 4.463343 2.890409 4.303227 4.620558 5.329940 20 O 2.932545 4.434512 3.870303 4.005965 4.814185 21 C 4.075955 4.036218 4.645783 4.961410 5.611465 22 H 4.133065 4.095642 4.830740 5.351844 5.666520 23 H 4.954088 4.911572 5.616415 5.807005 6.614444 16 17 18 19 20 16 C 0.000000 17 H 1.105553 0.000000 18 H 1.111360 1.762912 0.000000 19 O 3.859404 4.008286 4.795651 0.000000 20 O 4.305787 4.641397 5.324730 2.328526 0.000000 21 C 4.639843 4.971130 5.595034 1.452553 1.453363 22 H 4.823110 5.357828 5.644304 2.083683 2.083271 23 H 5.610674 5.817617 6.599299 2.073907 2.074700 21 22 23 21 C 0.000000 22 H 1.097757 0.000000 23 H 1.097301 1.865021 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595907 0.690319 1.457594 2 6 0 -0.975900 1.354171 0.298223 3 6 0 -1.007602 -1.359103 0.283303 4 6 0 -0.611779 -0.717521 1.448407 5 1 0 -0.131295 1.225758 2.280115 6 1 0 -0.158385 -1.273051 2.264184 7 6 0 0.621281 0.702336 -0.947750 8 1 0 0.296571 1.421756 -1.675546 9 6 0 0.625307 -0.696905 -0.960366 10 1 0 0.294641 -1.408728 -1.692013 11 1 0 -0.861925 -2.432750 0.173040 12 1 0 -0.811465 2.426860 0.203291 13 6 0 -2.084812 -0.756509 -0.586113 14 1 0 -2.012948 -1.129612 -1.624579 15 1 0 -3.064888 -1.121440 -0.210281 16 6 0 -2.075990 0.785864 -0.566942 17 1 0 -2.019486 1.184618 -1.596529 18 1 0 -3.044451 1.151512 -0.162581 19 8 0 1.750631 1.162940 -0.235609 20 8 0 1.748946 -1.165551 -0.248126 21 6 0 2.408066 -0.004328 0.325796 22 1 0 2.249647 -0.010927 1.412042 23 1 0 3.451371 -0.003054 -0.014177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534544 1.0803628 0.9933436 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0832585145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.005504 0.001174 0.003163 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.614136762857E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094159 -0.000088455 0.000031696 2 6 0.000152461 0.000091748 0.000090801 3 6 -0.000091943 0.000028563 0.000042750 4 6 0.000006230 0.000161052 -0.000170939 5 1 -0.000077234 0.000014907 -0.000029087 6 1 -0.000054911 -0.000011461 -0.000011497 7 6 -0.000217376 -0.000015055 -0.000221870 8 1 -0.000110356 0.000111862 -0.000264956 9 6 0.000078452 -0.000257395 0.000086699 10 1 0.000061850 -0.000042145 0.000216134 11 1 -0.000052828 -0.000079778 -0.000028106 12 1 0.000109774 -0.000080772 0.000160037 13 6 -0.000066833 0.000031971 0.000016497 14 1 -0.000009201 0.000022068 0.000018020 15 1 -0.000001298 -0.000024282 0.000015031 16 6 0.000128139 -0.000010806 0.000049472 17 1 -0.000027189 0.000036576 -0.000017178 18 1 -0.000012457 -0.000033304 -0.000020343 19 8 -0.000132546 0.000014941 0.000077051 20 8 0.000178737 0.000150995 -0.000072702 21 6 -0.000034142 -0.000041629 -0.000018989 22 1 0.000087311 0.000015362 -0.000010139 23 1 -0.000008802 0.000005036 0.000061618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264956 RMS 0.000096427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408416 RMS 0.000076545 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.13116 0.00074 0.00203 0.00355 0.00477 Eigenvalues --- 0.01051 0.01165 0.01396 0.01706 0.01980 Eigenvalues --- 0.02190 0.02312 0.02456 0.02947 0.02980 Eigenvalues --- 0.03023 0.03248 0.03308 0.03718 0.03809 Eigenvalues --- 0.04247 0.04280 0.04674 0.05273 0.05807 Eigenvalues --- 0.06011 0.06420 0.06507 0.06858 0.06937 Eigenvalues --- 0.07625 0.08839 0.09078 0.09321 0.10103 Eigenvalues --- 0.10222 0.10351 0.12118 0.14345 0.19270 Eigenvalues --- 0.24224 0.24416 0.24519 0.25261 0.25703 Eigenvalues --- 0.25714 0.25976 0.26178 0.26477 0.26762 Eigenvalues --- 0.26955 0.27487 0.30834 0.31744 0.32444 Eigenvalues --- 0.33272 0.34388 0.34535 0.37426 0.41886 Eigenvalues --- 0.43227 0.52360 0.57671 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R1 1 0.61246 0.59924 -0.17204 -0.16276 -0.16161 R2 D58 D60 D63 D67 1 0.15388 0.11609 -0.11470 -0.09419 0.09177 RFO step: Lambda0=2.182718798D-07 Lambda=-2.66924289D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00999558 RMS(Int)= 0.00005184 Iteration 2 RMS(Cart)= 0.00006037 RMS(Int)= 0.00001877 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62477 -0.00002 0.00000 -0.00187 -0.00186 2.62292 R2 2.66066 0.00005 0.00000 0.00015 0.00018 2.66084 R3 2.05199 0.00000 0.00000 0.00039 0.00039 2.05237 R4 4.02131 0.00041 0.00000 0.03345 0.03345 4.05476 R5 2.05860 0.00005 0.00000 -0.00056 -0.00056 2.05804 R6 2.85448 0.00002 0.00000 -0.00112 -0.00112 2.85335 R7 2.62241 -0.00018 0.00000 0.00146 0.00148 2.62389 R8 4.07568 -0.00024 0.00000 -0.03336 -0.03337 4.04232 R9 2.05806 -0.00007 0.00000 0.00048 0.00048 2.05854 R10 2.85304 -0.00005 0.00000 0.00100 0.00099 2.85403 R11 2.05248 0.00001 0.00000 -0.00031 -0.00031 2.05217 R12 2.02887 0.00008 0.00000 -0.00115 -0.00115 2.02772 R13 2.64430 -0.00015 0.00000 -0.00004 -0.00005 2.64425 R14 2.66896 0.00010 0.00000 -0.00251 -0.00251 2.66645 R15 2.02769 -0.00016 0.00000 0.00079 0.00079 2.02848 R16 2.66544 -0.00014 0.00000 0.00247 0.00247 2.66790 R17 2.08965 -0.00001 0.00000 -0.00026 -0.00026 2.08939 R18 2.10004 0.00000 0.00000 -0.00003 -0.00003 2.10001 R19 2.91494 0.00002 0.00000 0.00016 0.00014 2.91508 R20 2.08919 0.00001 0.00000 0.00033 0.00033 2.08953 R21 2.10017 -0.00001 0.00000 -0.00017 -0.00017 2.10000 R22 2.74493 0.00002 0.00000 0.00116 0.00116 2.74608 R23 2.74646 0.00004 0.00000 -0.00104 -0.00105 2.74541 R24 2.07446 0.00001 0.00000 0.00024 0.00024 2.07470 R25 2.07360 -0.00001 0.00000 -0.00032 -0.00032 2.07328 A1 2.05938 0.00000 0.00000 0.00119 0.00119 2.06057 A2 2.11023 0.00000 0.00000 -0.00031 -0.00031 2.10992 A3 2.09766 0.00000 0.00000 -0.00098 -0.00097 2.09669 A4 1.70822 -0.00009 0.00000 -0.00796 -0.00794 1.70028 A5 2.09679 -0.00003 0.00000 0.00033 0.00034 2.09713 A6 2.09152 0.00000 0.00000 0.00388 0.00381 2.09532 A7 1.70854 0.00006 0.00000 0.00437 0.00436 1.71290 A8 1.66696 0.00007 0.00000 -0.00682 -0.00680 1.66016 A9 2.01583 0.00002 0.00000 0.00023 0.00023 2.01607 A10 1.69736 -0.00007 0.00000 0.00677 0.00678 1.70415 A11 2.09743 -0.00001 0.00000 -0.00147 -0.00147 2.09596 A12 2.09724 0.00003 0.00000 -0.00342 -0.00349 2.09376 A13 1.71432 -0.00002 0.00000 -0.00222 -0.00222 1.71210 A14 1.65649 0.00006 0.00000 0.00716 0.00718 1.66367 A15 2.01597 -0.00001 0.00000 0.00012 0.00011 2.01607 A16 2.06120 0.00001 0.00000 -0.00106 -0.00107 2.06014 A17 2.09651 -0.00001 0.00000 0.00050 0.00050 2.09700 A18 2.10970 0.00000 0.00000 0.00027 0.00027 2.10997 A19 1.53544 0.00026 0.00000 -0.00527 -0.00525 1.53019 A20 1.88993 -0.00022 0.00000 -0.00674 -0.00678 1.88314 A21 1.77730 -0.00001 0.00000 0.00215 0.00217 1.77947 A22 2.29803 -0.00010 0.00000 0.00235 0.00231 2.30034 A23 1.94455 0.00008 0.00000 0.00271 0.00269 1.94724 A24 1.90536 0.00002 0.00000 0.00117 0.00116 1.90652 A25 1.87512 0.00024 0.00000 0.00691 0.00689 1.88200 A26 1.52697 -0.00012 0.00000 0.00828 0.00832 1.53529 A27 1.78232 -0.00023 0.00000 -0.00268 -0.00265 1.77967 A28 2.30315 -0.00001 0.00000 -0.00450 -0.00457 2.29858 A29 1.90708 0.00008 0.00000 -0.00129 -0.00132 1.90577 A30 1.94915 -0.00004 0.00000 -0.00168 -0.00171 1.94745 A31 1.93881 -0.00002 0.00000 0.00053 0.00055 1.93936 A32 1.87908 -0.00001 0.00000 -0.00075 -0.00073 1.87835 A33 1.96910 0.00003 0.00000 -0.00026 -0.00031 1.96879 A34 1.83809 0.00001 0.00000 0.00061 0.00061 1.83869 A35 1.92695 0.00000 0.00000 0.00003 0.00004 1.92700 A36 1.90625 -0.00001 0.00000 -0.00015 -0.00013 1.90611 A37 1.96869 -0.00005 0.00000 0.00051 0.00046 1.96915 A38 1.93958 0.00002 0.00000 -0.00116 -0.00114 1.93843 A39 1.87807 0.00002 0.00000 0.00103 0.00104 1.87911 A40 1.92769 0.00000 0.00000 -0.00061 -0.00060 1.92709 A41 1.90553 0.00003 0.00000 0.00051 0.00052 1.90605 A42 1.83870 -0.00001 0.00000 -0.00024 -0.00025 1.83846 A43 1.86996 -0.00009 0.00000 -0.00029 -0.00030 1.86966 A44 1.87048 -0.00003 0.00000 -0.00086 -0.00090 1.86958 A45 1.85895 0.00003 0.00000 -0.00034 -0.00037 1.85858 A46 1.89859 -0.00002 0.00000 -0.00139 -0.00139 1.89721 A47 1.88563 0.00002 0.00000 0.00053 0.00054 1.88617 A48 1.89706 -0.00006 0.00000 0.00082 0.00083 1.89788 A49 1.88575 0.00002 0.00000 0.00053 0.00054 1.88629 A50 2.03063 0.00001 0.00000 -0.00017 -0.00017 2.03046 D1 -1.13913 -0.00002 0.00000 0.00451 0.00452 -1.13462 D2 -2.95288 -0.00003 0.00000 0.00425 0.00424 -2.94864 D3 0.62390 0.00001 0.00000 -0.00741 -0.00743 0.61647 D4 1.81204 -0.00005 0.00000 0.00383 0.00384 1.81588 D5 -0.00171 -0.00006 0.00000 0.00357 0.00357 0.00186 D6 -2.70811 -0.00002 0.00000 -0.00810 -0.00811 -2.71622 D7 -0.00158 -0.00002 0.00000 0.00206 0.00205 0.00047 D8 2.95179 -0.00003 0.00000 0.00030 0.00030 2.95209 D9 -2.95418 0.00001 0.00000 0.00266 0.00265 -2.95152 D10 -0.00081 0.00001 0.00000 0.00091 0.00090 0.00009 D11 -2.95998 -0.00004 0.00000 0.00712 0.00714 -2.95284 D12 0.99242 0.00002 0.00000 0.00858 0.00856 1.00099 D13 -1.01462 0.00009 0.00000 0.00887 0.00888 -1.00574 D14 -0.82955 -0.00009 0.00000 0.00657 0.00658 -0.82297 D15 3.12285 -0.00002 0.00000 0.00803 0.00800 3.13085 D16 1.11580 0.00004 0.00000 0.00832 0.00832 1.12412 D17 1.20800 -0.00004 0.00000 0.00619 0.00619 1.21420 D18 -1.12278 0.00002 0.00000 0.00766 0.00761 -1.11516 D19 -3.12982 0.00009 0.00000 0.00795 0.00793 -3.12190 D20 -0.60283 0.00001 0.00000 0.01848 0.01848 -0.58434 D21 -2.77858 0.00003 0.00000 0.01980 0.01982 -2.75876 D22 1.49995 0.00002 0.00000 0.02011 0.02012 1.52007 D23 1.18361 -0.00005 0.00000 0.00586 0.00584 1.18946 D24 -0.99214 -0.00002 0.00000 0.00718 0.00718 -0.98496 D25 -2.99679 -0.00003 0.00000 0.00749 0.00748 -2.98931 D26 2.95458 0.00006 0.00000 0.00736 0.00736 2.96194 D27 0.77883 0.00008 0.00000 0.00869 0.00869 0.78752 D28 -1.22582 0.00007 0.00000 0.00900 0.00899 -1.21683 D29 1.13269 0.00006 0.00000 0.00513 0.00513 1.13782 D30 -1.81919 0.00006 0.00000 0.00688 0.00687 -1.81232 D31 2.94664 -0.00001 0.00000 0.00636 0.00636 2.95300 D32 -0.00524 -0.00001 0.00000 0.00811 0.00810 0.00286 D33 -0.61273 0.00003 0.00000 -0.00667 -0.00666 -0.61939 D34 2.71858 0.00003 0.00000 -0.00493 -0.00492 2.71366 D35 -1.00561 -0.00004 0.00000 0.00809 0.00812 -0.99748 D36 2.94843 -0.00004 0.00000 0.00805 0.00802 2.95645 D37 0.99996 0.00003 0.00000 0.00810 0.00810 1.00806 D38 -3.13539 -0.00002 0.00000 0.00845 0.00849 -3.12691 D39 0.81864 -0.00001 0.00000 0.00841 0.00838 0.82703 D40 -1.12983 0.00006 0.00000 0.00846 0.00846 -1.12137 D41 1.11124 -0.00002 0.00000 0.00724 0.00728 1.11852 D42 -1.21791 -0.00001 0.00000 0.00720 0.00718 -1.21073 D43 3.11680 0.00006 0.00000 0.00725 0.00726 3.12406 D44 2.74840 -0.00001 0.00000 0.01799 0.01798 2.76638 D45 -1.53069 -0.00001 0.00000 0.01858 0.01858 -1.51211 D46 0.57392 -0.00001 0.00000 0.01773 0.01773 0.59164 D47 0.97986 0.00003 0.00000 0.00637 0.00637 0.98624 D48 2.98395 0.00003 0.00000 0.00696 0.00697 2.99092 D49 -1.19462 0.00003 0.00000 0.00611 0.00612 -1.18850 D50 -0.79234 0.00003 0.00000 0.00522 0.00522 -0.78712 D51 1.21175 0.00003 0.00000 0.00581 0.00582 1.21757 D52 -2.96682 0.00003 0.00000 0.00496 0.00496 -2.96186 D53 0.00812 -0.00001 0.00000 -0.01031 -0.01032 -0.00219 D54 1.80140 0.00004 0.00000 0.00614 0.00611 1.80751 D55 -1.91268 0.00010 0.00000 -0.00999 -0.00999 -1.92267 D56 -1.80940 -0.00011 0.00000 0.00277 0.00279 -1.80661 D57 -0.01612 -0.00006 0.00000 0.01922 0.01921 0.00309 D58 2.55298 0.00000 0.00000 0.00309 0.00311 2.55609 D59 1.92954 -0.00013 0.00000 -0.01057 -0.01057 1.91897 D60 -2.56037 -0.00008 0.00000 0.00589 0.00586 -2.55451 D61 0.00874 -0.00002 0.00000 -0.01024 -0.01025 -0.00151 D62 1.89635 -0.00024 0.00000 -0.00407 -0.00409 1.89226 D63 -2.77266 0.00005 0.00000 -0.00837 -0.00837 -2.78103 D64 -0.09930 0.00000 0.00000 0.00206 0.00207 -0.09723 D65 -1.89660 -0.00016 0.00000 0.00822 0.00824 -1.88836 D66 0.08541 0.00003 0.00000 0.01425 0.01424 0.09965 D67 2.77864 0.00008 0.00000 0.00058 0.00055 2.77920 D68 0.01781 0.00001 0.00000 -0.02234 -0.02234 -0.00453 D69 2.20004 -0.00001 0.00000 -0.02396 -0.02397 2.17607 D70 -2.06917 0.00000 0.00000 -0.02430 -0.02430 -2.09348 D71 -2.16314 0.00002 0.00000 -0.02288 -0.02287 -2.18602 D72 0.01909 0.00000 0.00000 -0.02450 -0.02450 -0.00541 D73 2.03306 0.00001 0.00000 -0.02484 -0.02483 2.00823 D74 2.10682 0.00001 0.00000 -0.02355 -0.02355 2.08327 D75 -1.99413 0.00000 0.00000 -0.02517 -0.02518 -2.01931 D76 0.01984 0.00001 0.00000 -0.02551 -0.02551 -0.00568 D77 0.14866 0.00001 0.00000 0.00662 0.00662 0.15528 D78 -1.89325 0.00007 0.00000 0.00655 0.00655 -1.88670 D79 2.17097 0.00006 0.00000 0.00732 0.00732 2.17828 D80 -0.14352 -0.00003 0.00000 -0.01265 -0.01264 -0.15616 D81 1.89941 -0.00007 0.00000 -0.01404 -0.01404 1.88537 D82 -2.16574 -0.00008 0.00000 -0.01335 -0.01334 -2.17909 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.038908 0.001800 NO RMS Displacement 0.009995 0.001200 NO Predicted change in Energy=-1.343256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699206 -0.712142 1.411943 2 6 0 1.023788 -1.355468 0.225652 3 6 0 1.006013 1.358075 0.242079 4 6 0 0.690173 0.695855 1.420915 5 1 0 0.290539 -1.265329 2.252490 6 1 0 0.274705 1.233244 2.268211 7 6 0 -0.667217 -0.696082 -0.918761 8 1 0 -0.379917 -1.405783 -1.670534 9 6 0 -0.672734 0.703159 -0.910593 10 1 0 -0.392831 1.422694 -1.656356 11 1 0 0.840797 2.431482 0.157528 12 1 0 0.868951 -2.428785 0.125214 13 6 0 2.047611 0.784885 -0.689314 14 1 0 1.923850 1.177712 -1.715396 15 1 0 3.040211 1.152811 -0.351209 16 6 0 2.055093 -0.757644 -0.701117 17 1 0 1.929503 -1.136063 -1.732458 18 1 0 3.053142 -1.120939 -0.374251 19 8 0 -1.747178 -1.169736 -0.143956 20 8 0 -1.758405 1.158455 -0.131373 21 6 0 -2.370865 -0.011704 0.473833 22 1 0 -2.137775 -0.016762 1.546675 23 1 0 -3.435028 -0.015420 0.206921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387987 0.000000 3 C 2.397605 2.713651 0.000000 4 C 1.408054 2.397473 1.388504 0.000000 5 H 1.086069 2.157279 3.381702 2.167365 0.000000 6 H 2.167469 3.381508 2.157684 1.085961 2.498673 7 C 2.701768 2.145686 2.892544 3.042051 3.361275 8 H 3.338758 2.359754 3.635629 3.888319 3.982380 9 C 3.046222 2.899514 2.139102 2.700648 3.848108 10 H 3.894166 3.642382 2.359024 3.342273 4.792864 11 H 3.387620 3.791980 1.089333 2.152030 4.284631 12 H 2.152057 1.089070 3.791142 3.387356 2.492688 13 C 2.911111 2.542929 1.510288 2.510703 3.993106 14 H 3.853771 3.315838 2.169485 3.404496 4.937639 15 H 3.473767 3.269587 2.128870 2.978575 4.493034 16 C 2.511080 1.509929 2.542923 2.911818 3.477814 17 H 3.403028 2.168560 3.312455 3.851704 4.310769 18 H 2.983055 2.129123 3.273548 3.479509 3.814786 19 O 2.935134 2.801671 3.757515 3.445277 3.147123 20 O 3.452652 3.766679 2.796663 2.935836 3.969346 21 C 3.285727 3.659367 3.651481 3.281396 3.437771 22 H 2.924067 3.678684 3.670906 2.919063 2.820249 23 H 4.362268 4.655869 4.648717 4.358552 4.430177 6 7 8 9 10 6 H 0.000000 7 C 3.842694 0.000000 8 H 4.786094 1.073023 0.000000 9 C 3.359081 1.399276 2.260727 0.000000 10 H 3.985439 2.260209 2.828542 1.073424 0.000000 11 H 2.492231 3.635128 4.422279 2.533527 2.414470 12 H 4.284393 2.540071 2.414729 3.641259 4.427187 13 C 3.477237 3.101000 3.413899 2.730553 2.701431 14 H 4.311831 3.295354 3.461762 2.759557 2.330346 15 H 3.809968 4.181572 4.470380 3.781674 3.682666 16 C 3.993785 2.731690 2.699838 3.101429 3.414482 17 H 4.935314 2.756563 2.325941 3.290872 3.456337 18 H 4.499388 3.783922 3.680677 4.182960 4.470861 19 O 3.959908 1.411024 2.062901 2.291266 3.292766 20 O 3.145971 2.291283 3.293108 1.411793 2.064022 21 C 3.430558 2.304367 3.241241 2.304629 3.241577 22 H 2.811261 2.949981 3.920443 2.950050 3.921259 23 H 4.423821 3.064513 3.845991 3.065202 3.846419 11 12 13 14 15 11 H 0.000000 12 H 4.860456 0.000000 13 C 2.210164 3.518575 0.000000 14 H 2.500557 4.184194 1.105656 0.000000 15 H 2.594462 4.215351 1.111279 1.762921 0.000000 16 C 3.518850 2.209631 1.542592 2.188970 2.177782 17 H 4.181472 2.499369 2.189095 2.313845 2.894904 18 H 4.218644 2.594343 2.177733 2.890981 2.273904 19 O 4.444916 2.915783 4.303300 4.632104 5.325062 20 O 2.908593 4.453889 3.864792 4.008553 4.803653 21 C 4.047713 4.057121 4.637931 4.965079 5.596119 22 H 4.098233 4.108383 4.812457 5.344593 5.637500 23 H 4.926707 4.935103 5.612759 5.816910 6.603408 16 17 18 19 20 16 C 0.000000 17 H 1.105730 0.000000 18 H 1.111273 1.762817 0.000000 19 O 3.864908 4.005304 4.806089 0.000000 20 O 4.305672 4.629141 5.329692 2.328252 0.000000 21 C 4.639617 4.962366 5.600849 1.453165 1.452809 22 H 4.814729 5.343061 5.644004 2.083302 2.083483 23 H 5.613987 5.813366 6.607290 2.074704 2.074485 21 22 23 21 C 0.000000 22 H 1.097882 0.000000 23 H 1.097131 1.864888 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603307 0.710968 1.449805 2 6 0 -0.995942 1.357902 0.286265 3 6 0 -0.985679 -1.355713 0.296058 4 6 0 -0.598145 -0.697065 1.455345 5 1 0 -0.143594 1.261059 2.265654 6 1 0 -0.134640 -1.237579 2.275295 7 6 0 0.621857 0.696012 -0.958161 8 1 0 0.292517 1.408241 -1.690038 9 6 0 0.623489 -0.703254 -0.953197 10 1 0 0.297436 -1.420287 -1.682438 11 1 0 -0.829137 -2.429417 0.199624 12 1 0 -0.844016 2.430972 0.178980 13 6 0 -2.079096 -0.777338 -0.570482 14 1 0 -2.017875 -1.168249 -1.602914 15 1 0 -3.050945 -1.143048 -0.174620 16 6 0 -2.082459 0.765228 -0.578665 17 1 0 -2.017322 1.145565 -1.614879 18 1 0 -3.058137 1.130777 -0.192202 19 8 0 1.747508 1.164710 -0.248076 20 8 0 1.752207 -1.163527 -0.240944 21 6 0 2.403261 0.003445 0.329107 22 1 0 2.234481 0.006812 1.413934 23 1 0 3.449648 0.004574 -0.000693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531063 1.0813308 0.9942622 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1375552379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006249 -0.000253 -0.002678 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.615266506259E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028457 0.000008431 0.000056255 2 6 0.000029639 0.000072906 0.000006481 3 6 0.000131118 0.000049640 0.000149922 4 6 0.000034312 0.000045481 -0.000079040 5 1 -0.000009989 0.000002619 -0.000002994 6 1 -0.000000709 0.000003298 0.000003241 7 6 -0.000167544 0.000008930 -0.000224571 8 1 0.000053889 -0.000039588 -0.000057231 9 6 0.000014241 -0.000082847 -0.000002675 10 1 -0.000037086 -0.000004829 0.000079674 11 1 -0.000016524 -0.000029343 -0.000046635 12 1 -0.000000506 -0.000044932 0.000014978 13 6 -0.000066642 -0.000013911 0.000036309 14 1 -0.000017629 0.000015511 0.000013741 15 1 0.000010887 -0.000004114 -0.000009555 16 6 0.000041774 0.000015461 -0.000043063 17 1 0.000030608 0.000008189 -0.000019309 18 1 -0.000004440 -0.000001999 0.000016322 19 8 -0.000045317 -0.000054764 0.000116740 20 8 0.000129169 0.000083751 -0.000034025 21 6 -0.000087083 -0.000052016 0.000049652 22 1 0.000004606 0.000011179 0.000003674 23 1 0.000001685 0.000002945 -0.000027893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224571 RMS 0.000058781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124149 RMS 0.000028642 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13113 0.00098 0.00270 0.00357 0.00469 Eigenvalues --- 0.01050 0.01170 0.01392 0.01707 0.01980 Eigenvalues --- 0.02189 0.02313 0.02458 0.02920 0.02979 Eigenvalues --- 0.03023 0.03252 0.03311 0.03718 0.03823 Eigenvalues --- 0.04247 0.04280 0.04696 0.05296 0.05804 Eigenvalues --- 0.06016 0.06420 0.06508 0.06862 0.06938 Eigenvalues --- 0.07626 0.08839 0.09078 0.09322 0.10104 Eigenvalues --- 0.10223 0.10352 0.12121 0.14347 0.19281 Eigenvalues --- 0.24225 0.24417 0.24519 0.25261 0.25703 Eigenvalues --- 0.25714 0.25976 0.26178 0.26478 0.26762 Eigenvalues --- 0.26955 0.27488 0.30835 0.31749 0.32450 Eigenvalues --- 0.33274 0.34394 0.34536 0.37430 0.41891 Eigenvalues --- 0.43228 0.52358 0.57676 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R1 1 -0.61361 -0.59750 0.17213 0.16286 0.16146 R2 D58 D60 D63 D67 1 -0.15393 -0.11747 0.11373 0.09438 -0.09155 RFO step: Lambda0=1.133919909D-07 Lambda=-2.74043493D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205642 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62292 0.00005 0.00000 0.00077 0.00077 2.62368 R2 2.66084 0.00000 0.00000 -0.00018 -0.00018 2.66066 R3 2.05237 0.00000 0.00000 -0.00012 -0.00012 2.05226 R4 4.05476 0.00010 0.00000 -0.00781 -0.00781 4.04695 R5 2.05804 0.00004 0.00000 0.00035 0.00035 2.05840 R6 2.85335 0.00005 0.00000 0.00035 0.00035 2.85370 R7 2.62389 -0.00009 0.00000 -0.00035 -0.00035 2.62354 R8 4.04232 0.00007 0.00000 0.00680 0.00680 4.04912 R9 2.05854 -0.00002 0.00000 -0.00025 -0.00025 2.05829 R10 2.85403 -0.00005 0.00000 -0.00039 -0.00039 2.85364 R11 2.05217 0.00000 0.00000 0.00011 0.00011 2.05227 R12 2.02772 0.00008 0.00000 0.00048 0.00048 2.02820 R13 2.64425 0.00001 0.00000 0.00015 0.00015 2.64440 R14 2.66645 0.00012 0.00000 0.00087 0.00087 2.66732 R15 2.02848 -0.00007 0.00000 -0.00041 -0.00041 2.02807 R16 2.66790 -0.00005 0.00000 -0.00075 -0.00075 2.66715 R17 2.08939 -0.00001 0.00000 0.00005 0.00005 2.08943 R18 2.10001 0.00001 0.00000 0.00005 0.00005 2.10006 R19 2.91508 -0.00001 0.00000 -0.00007 -0.00007 2.91501 R20 2.08953 0.00001 0.00000 -0.00006 -0.00006 2.08947 R21 2.10000 0.00000 0.00000 0.00001 0.00001 2.10001 R22 2.74608 0.00003 0.00000 -0.00022 -0.00022 2.74586 R23 2.74541 0.00009 0.00000 0.00045 0.00045 2.74586 R24 2.07470 0.00000 0.00000 -0.00007 -0.00007 2.07463 R25 2.07328 0.00001 0.00000 0.00008 0.00008 2.07335 A1 2.06057 -0.00001 0.00000 -0.00030 -0.00030 2.06027 A2 2.10992 0.00000 0.00000 -0.00003 -0.00003 2.10989 A3 2.09669 0.00001 0.00000 0.00030 0.00030 2.09699 A4 1.70028 0.00001 0.00000 0.00206 0.00206 1.70233 A5 2.09713 0.00000 0.00000 -0.00074 -0.00074 2.09639 A6 2.09532 -0.00002 0.00000 -0.00070 -0.00070 2.09462 A7 1.71290 -0.00002 0.00000 -0.00070 -0.00070 1.71220 A8 1.66016 0.00003 0.00000 0.00230 0.00230 1.66246 A9 2.01607 0.00001 0.00000 -0.00007 -0.00007 2.01600 A10 1.70415 -0.00001 0.00000 -0.00225 -0.00225 1.70189 A11 2.09596 0.00000 0.00000 0.00071 0.00070 2.09666 A12 2.09376 0.00002 0.00000 0.00070 0.00069 2.09445 A13 1.71210 0.00000 0.00000 0.00020 0.00020 1.71230 A14 1.66367 -0.00001 0.00000 -0.00139 -0.00139 1.66228 A15 2.01607 -0.00002 0.00000 0.00004 0.00004 2.01611 A16 2.06014 0.00001 0.00000 0.00009 0.00010 2.06023 A17 2.09700 0.00000 0.00000 -0.00006 -0.00006 2.09695 A18 2.10997 0.00000 0.00000 -0.00001 -0.00001 2.10996 A19 1.53019 0.00004 0.00000 0.00356 0.00356 1.53375 A20 1.88314 -0.00009 0.00000 -0.00083 -0.00084 1.88231 A21 1.77947 0.00001 0.00000 -0.00038 -0.00038 1.77909 A22 2.30034 0.00000 0.00000 -0.00111 -0.00111 2.29923 A23 1.94724 0.00001 0.00000 0.00027 0.00027 1.94751 A24 1.90652 0.00000 0.00000 -0.00050 -0.00050 1.90602 A25 1.88200 0.00007 0.00000 0.00077 0.00077 1.88277 A26 1.53529 -0.00004 0.00000 -0.00283 -0.00283 1.53247 A27 1.77967 -0.00004 0.00000 -0.00135 -0.00135 1.77831 A28 2.29858 0.00001 0.00000 0.00136 0.00136 2.29994 A29 1.90577 0.00002 0.00000 0.00063 0.00063 1.90640 A30 1.94745 -0.00003 0.00000 -0.00023 -0.00023 1.94721 A31 1.93936 -0.00001 0.00000 -0.00037 -0.00037 1.93899 A32 1.87835 -0.00002 0.00000 0.00030 0.00030 1.87865 A33 1.96879 0.00004 0.00000 0.00013 0.00013 1.96893 A34 1.83869 0.00001 0.00000 -0.00011 -0.00011 1.83859 A35 1.92700 -0.00001 0.00000 0.00019 0.00019 1.92719 A36 1.90611 0.00000 0.00000 -0.00015 -0.00015 1.90596 A37 1.96915 -0.00004 0.00000 -0.00027 -0.00027 1.96888 A38 1.93843 0.00002 0.00000 0.00049 0.00049 1.93892 A39 1.87911 0.00002 0.00000 -0.00032 -0.00032 1.87879 A40 1.92709 0.00001 0.00000 0.00000 0.00000 1.92710 A41 1.90605 0.00000 0.00000 0.00004 0.00004 1.90610 A42 1.83846 -0.00001 0.00000 0.00007 0.00007 1.83852 A43 1.86966 -0.00003 0.00000 0.00026 0.00025 1.86991 A44 1.86958 0.00002 0.00000 0.00019 0.00018 1.86977 A45 1.85858 -0.00001 0.00000 0.00021 0.00021 1.85879 A46 1.89721 0.00001 0.00000 0.00025 0.00025 1.89745 A47 1.88617 0.00000 0.00000 -0.00010 -0.00010 1.88607 A48 1.89788 -0.00002 0.00000 -0.00046 -0.00046 1.89742 A49 1.88629 0.00000 0.00000 -0.00021 -0.00021 1.88607 A50 2.03046 0.00002 0.00000 0.00032 0.00032 2.03078 D1 -1.13462 -0.00004 0.00000 -0.00215 -0.00215 -1.13677 D2 -2.94864 -0.00001 0.00000 -0.00241 -0.00241 -2.95105 D3 0.61647 0.00000 0.00000 0.00166 0.00166 0.61812 D4 1.81588 -0.00003 0.00000 -0.00231 -0.00231 1.81357 D5 0.00186 -0.00001 0.00000 -0.00256 -0.00256 -0.00070 D6 -2.71622 0.00000 0.00000 0.00150 0.00150 -2.71472 D7 0.00047 0.00000 0.00000 -0.00060 -0.00060 -0.00013 D8 2.95209 -0.00001 0.00000 -0.00042 -0.00042 2.95167 D9 -2.95152 -0.00001 0.00000 -0.00041 -0.00041 -2.95194 D10 0.00009 -0.00001 0.00000 -0.00023 -0.00023 -0.00014 D11 -2.95284 -0.00001 0.00000 -0.00121 -0.00121 -2.95405 D12 1.00099 -0.00001 0.00000 -0.00125 -0.00125 0.99974 D13 -1.00574 0.00002 0.00000 -0.00020 -0.00020 -1.00594 D14 -0.82297 -0.00001 0.00000 -0.00164 -0.00164 -0.82461 D15 3.13085 -0.00001 0.00000 -0.00167 -0.00167 3.12918 D16 1.12412 0.00001 0.00000 -0.00062 -0.00062 1.12350 D17 1.21420 0.00000 0.00000 -0.00135 -0.00135 1.21284 D18 -1.11516 0.00000 0.00000 -0.00139 -0.00139 -1.11655 D19 -3.12190 0.00003 0.00000 -0.00034 -0.00034 -3.12223 D20 -0.58434 0.00000 0.00000 -0.00329 -0.00328 -0.58763 D21 -2.75876 0.00000 0.00000 -0.00346 -0.00346 -2.76223 D22 1.52007 -0.00001 0.00000 -0.00362 -0.00362 1.51646 D23 1.18946 0.00002 0.00000 0.00039 0.00039 1.18984 D24 -0.98496 0.00002 0.00000 0.00021 0.00021 -0.98475 D25 -2.98931 0.00001 0.00000 0.00006 0.00006 -2.98925 D26 2.96194 0.00001 0.00000 0.00075 0.00075 2.96269 D27 0.78752 0.00001 0.00000 0.00057 0.00057 0.78809 D28 -1.21683 0.00000 0.00000 0.00042 0.00042 -1.21641 D29 1.13782 -0.00001 0.00000 -0.00186 -0.00186 1.13596 D30 -1.81232 -0.00001 0.00000 -0.00204 -0.00204 -1.81436 D31 2.95300 -0.00002 0.00000 -0.00284 -0.00285 2.95016 D32 0.00286 -0.00001 0.00000 -0.00302 -0.00302 -0.00016 D33 -0.61939 0.00000 0.00000 0.00098 0.00098 -0.61840 D34 2.71366 0.00000 0.00000 0.00081 0.00081 2.71446 D35 -0.99748 -0.00002 0.00000 -0.00158 -0.00158 -0.99907 D36 2.95645 -0.00003 0.00000 -0.00210 -0.00210 2.95435 D37 1.00806 0.00001 0.00000 -0.00120 -0.00120 1.00686 D38 -3.12691 -0.00002 0.00000 -0.00180 -0.00180 -3.12871 D39 0.82703 -0.00003 0.00000 -0.00231 -0.00231 0.82472 D40 -1.12137 0.00001 0.00000 -0.00141 -0.00142 -1.12278 D41 1.11852 0.00000 0.00000 -0.00159 -0.00159 1.11693 D42 -1.21073 -0.00001 0.00000 -0.00210 -0.00210 -1.21284 D43 3.12406 0.00003 0.00000 -0.00121 -0.00121 3.12285 D44 2.76638 0.00000 0.00000 -0.00256 -0.00256 2.76383 D45 -1.51211 -0.00001 0.00000 -0.00271 -0.00271 -1.51483 D46 0.59164 0.00000 0.00000 -0.00262 -0.00262 0.58902 D47 0.98624 0.00002 0.00000 0.00078 0.00078 0.98702 D48 2.99092 0.00001 0.00000 0.00063 0.00063 2.99155 D49 -1.18850 0.00001 0.00000 0.00072 0.00072 -1.18778 D50 -0.78712 0.00003 0.00000 0.00125 0.00125 -0.78587 D51 1.21757 0.00001 0.00000 0.00110 0.00110 1.21867 D52 -2.96186 0.00002 0.00000 0.00119 0.00119 -2.96067 D53 -0.00219 -0.00001 0.00000 0.00183 0.00183 -0.00036 D54 1.80751 0.00001 0.00000 -0.00075 -0.00075 1.80676 D55 -1.92267 0.00000 0.00000 0.00273 0.00273 -1.91995 D56 -1.80661 0.00001 0.00000 -0.00188 -0.00188 -1.80849 D57 0.00309 0.00003 0.00000 -0.00446 -0.00446 -0.00137 D58 2.55609 0.00002 0.00000 -0.00099 -0.00098 2.55511 D59 1.91897 -0.00003 0.00000 0.00075 0.00075 1.91972 D60 -2.55451 -0.00002 0.00000 -0.00183 -0.00184 -2.55635 D61 -0.00151 -0.00003 0.00000 0.00164 0.00164 0.00014 D62 1.89226 -0.00006 0.00000 -0.00001 -0.00001 1.89224 D63 -2.78103 0.00000 0.00000 0.00381 0.00381 -2.77722 D64 -0.09723 0.00003 0.00000 0.00130 0.00130 -0.09593 D65 -1.88836 -0.00006 0.00000 -0.00440 -0.00440 -1.89276 D66 0.09965 0.00001 0.00000 -0.00394 -0.00394 0.09571 D67 2.77920 0.00001 0.00000 -0.00069 -0.00069 2.77850 D68 -0.00453 0.00002 0.00000 0.00365 0.00365 -0.00089 D69 2.17607 0.00002 0.00000 0.00409 0.00409 2.18016 D70 -2.09348 0.00002 0.00000 0.00420 0.00420 -2.08928 D71 -2.18602 0.00001 0.00000 0.00389 0.00389 -2.18213 D72 -0.00541 0.00002 0.00000 0.00433 0.00433 -0.00108 D73 2.00823 0.00002 0.00000 0.00444 0.00444 2.01267 D74 2.08327 0.00001 0.00000 0.00400 0.00400 2.08727 D75 -2.01931 0.00002 0.00000 0.00444 0.00444 -2.01487 D76 -0.00568 0.00002 0.00000 0.00455 0.00455 -0.00113 D77 0.15528 -0.00003 0.00000 -0.00366 -0.00366 0.15162 D78 -1.88670 -0.00001 0.00000 -0.00336 -0.00336 -1.89006 D79 2.17828 -0.00003 0.00000 -0.00385 -0.00385 2.17443 D80 -0.15616 0.00001 0.00000 0.00463 0.00464 -0.15153 D81 1.88537 0.00001 0.00000 0.00480 0.00480 1.89017 D82 -2.17909 0.00002 0.00000 0.00475 0.00475 -2.17433 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.006820 0.001800 NO RMS Displacement 0.002056 0.001200 NO Predicted change in Energy=-1.313634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698150 -0.710474 1.411509 2 6 0 1.021017 -1.353693 0.224219 3 6 0 1.009095 1.359627 0.242885 4 6 0 0.691892 0.697437 1.421154 5 1 0 0.288751 -1.263506 2.251724 6 1 0 0.277515 1.235213 2.268810 7 6 0 -0.666918 -0.697438 -0.918781 8 1 0 -0.381267 -1.405766 -1.672833 9 6 0 -0.673190 0.701874 -0.909699 10 1 0 -0.393115 1.422989 -1.653559 11 1 0 0.843789 2.432803 0.157302 12 1 0 0.865893 -2.427231 0.124552 13 6 0 2.048469 0.785170 -0.689875 14 1 0 1.922983 1.177854 -1.715830 15 1 0 3.042114 1.152365 -0.353963 16 6 0 2.054802 -0.757334 -0.701029 17 1 0 1.931368 -1.136075 -1.732481 18 1 0 3.051752 -1.121304 -0.371548 19 8 0 -1.746744 -1.171675 -0.143301 20 8 0 -1.756863 1.156782 -0.128194 21 6 0 -2.371545 -0.014094 0.473933 22 1 0 -2.141384 -0.020038 1.547366 23 1 0 -3.434933 -0.016968 0.203779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388392 0.000000 3 C 2.397434 2.713411 0.000000 4 C 1.407958 2.397522 1.388319 0.000000 5 H 1.086008 2.157574 3.381591 2.167411 0.000000 6 H 2.167394 3.381655 2.157559 1.086017 2.498803 7 C 2.700710 2.141552 2.896550 3.044229 3.359440 8 H 3.340919 2.359644 3.640121 3.892029 3.983882 9 C 3.043568 2.895076 2.142701 2.701174 3.844821 10 H 3.890652 3.638102 2.359387 3.340288 4.788887 11 H 3.387393 3.791232 1.089200 2.152182 4.284550 12 H 2.152127 1.089256 3.791411 3.387477 2.492431 13 C 2.911379 2.542825 1.510080 2.510865 3.993330 14 H 3.853083 3.314523 2.169054 3.403976 4.936846 15 H 3.475806 3.271002 2.128932 2.980192 4.495225 16 C 2.511079 1.510112 2.542833 2.911622 3.477628 17 H 3.403915 2.169048 3.313787 3.852723 4.311417 18 H 2.981194 2.129044 3.271849 3.477145 3.812605 19 O 2.933879 2.797982 3.761818 3.447903 3.144490 20 O 3.447379 3.760758 2.798101 2.933918 3.963123 21 C 3.284360 3.656003 3.656394 3.284531 3.434930 22 H 2.925425 3.678333 3.678405 2.925432 2.819200 23 H 4.361415 4.652177 4.652519 4.361543 4.428743 6 7 8 9 10 6 H 0.000000 7 C 3.845495 0.000000 8 H 4.790127 1.073275 0.000000 9 C 3.360239 1.399356 2.260474 0.000000 10 H 3.983715 2.260769 2.828846 1.073208 0.000000 11 H 2.492659 3.638488 4.425468 2.536893 2.414306 12 H 4.284569 2.535791 2.414413 3.637272 4.423909 13 C 3.477447 3.102233 3.416141 2.731792 2.701265 14 H 4.311405 3.295390 3.462154 2.759804 2.329867 15 H 3.811668 4.183026 4.472470 3.783552 3.682796 16 C 3.993612 2.731073 2.701721 3.100769 3.413710 17 H 4.936453 2.757825 2.329071 3.292226 3.458072 18 H 4.496783 3.782543 3.682375 4.181959 4.470357 19 O 3.963460 1.411486 2.063685 2.291303 3.293246 20 O 3.144912 2.291537 3.293149 1.411396 2.063350 21 C 3.435094 2.304857 3.241383 2.304660 3.241237 22 H 2.819080 2.952084 3.922746 2.951935 3.922332 23 H 4.428835 3.063509 3.843867 3.063298 3.843935 11 12 13 14 15 11 H 0.000000 12 H 4.860194 0.000000 13 C 2.209901 3.518706 0.000000 14 H 2.499636 4.183429 1.105681 0.000000 15 H 2.594908 4.216446 1.111305 1.762891 0.000000 16 C 3.518559 2.209897 1.542556 2.189098 2.177656 17 H 4.182224 2.500178 2.189046 2.314005 2.893272 18 H 4.217400 2.594136 2.177740 2.892636 2.273757 19 O 4.448986 2.911020 4.304837 4.632497 5.327166 20 O 2.910864 4.448357 3.864471 4.007780 4.804287 21 C 4.052891 4.052937 4.640021 4.965760 5.599441 22 H 4.106088 4.106421 4.817517 5.348128 5.644309 23 H 4.930618 4.930796 5.613354 5.815477 6.605343 16 17 18 19 20 16 C 0.000000 17 H 1.105700 0.000000 18 H 1.111280 1.762844 0.000000 19 O 3.864516 4.006902 4.804185 0.000000 20 O 4.303576 4.629685 5.326507 2.328527 0.000000 21 C 4.639557 4.964087 5.599366 1.453047 1.453045 22 H 4.817350 5.346984 5.644792 2.083353 2.083329 23 H 5.612843 5.813664 6.605123 2.074559 2.074563 21 22 23 21 C 0.000000 22 H 1.097847 0.000000 23 H 1.097172 1.865075 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599961 0.702842 1.452923 2 6 0 -0.990129 1.356507 0.291835 3 6 0 -0.991201 -1.356903 0.290138 4 6 0 -0.600447 -0.705115 1.451997 5 1 0 -0.138027 1.247584 2.271023 6 1 0 -0.138764 -1.251219 2.269341 7 6 0 0.622764 0.700863 -0.955141 8 1 0 0.296074 1.416196 -1.685546 9 6 0 0.622303 -0.698492 -0.956567 10 1 0 0.294366 -1.412648 -1.687467 11 1 0 -0.836902 -2.430177 0.187032 12 1 0 -0.835690 2.430015 0.190799 13 6 0 -2.081663 -0.770510 -0.574371 14 1 0 -2.019992 -1.156052 -1.608820 15 1 0 -3.055260 -1.135498 -0.182081 16 6 0 -2.080642 0.772046 -0.573975 17 1 0 -2.017344 1.157951 -1.608211 18 1 0 -3.054127 1.138258 -0.182620 19 8 0 1.749616 1.164114 -0.242471 20 8 0 1.748531 -1.164412 -0.244831 21 6 0 2.404300 -0.001035 0.327760 22 1 0 2.238984 -0.002077 1.413088 23 1 0 3.449567 -0.001178 -0.005712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534365 1.0814106 0.9942378 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1397553622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002591 -0.000115 0.000941 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.615366920596E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043383 -0.000024721 -0.000021711 2 6 -0.000014204 -0.000012591 0.000043893 3 6 0.000020150 -0.000021942 0.000027976 4 6 -0.000001907 0.000010375 -0.000018507 5 1 -0.000003543 0.000001136 -0.000001855 6 1 -0.000008650 -0.000000304 -0.000004530 7 6 -0.000013053 0.000098458 -0.000007846 8 1 -0.000003680 -0.000006139 0.000032137 9 6 -0.000002191 0.000020629 -0.000023483 10 1 0.000008850 -0.000014392 -0.000017985 11 1 0.000002596 0.000001664 0.000001695 12 1 0.000002840 0.000008968 -0.000005579 13 6 -0.000001455 0.000002433 0.000005532 14 1 -0.000004891 -0.000003629 -0.000000702 15 1 -0.000001511 0.000005860 -0.000005415 16 6 -0.000011821 -0.000004006 0.000000179 17 1 0.000001090 -0.000002111 0.000002041 18 1 -0.000000052 0.000002959 0.000003402 19 8 -0.000002022 -0.000040380 -0.000010944 20 8 -0.000009236 -0.000010167 -0.000008739 21 6 -0.000006991 -0.000008428 0.000003487 22 1 0.000007698 -0.000001968 -0.000000949 23 1 -0.000001398 -0.000001705 0.000007903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098458 RMS 0.000018191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037809 RMS 0.000008220 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13075 0.00060 0.00305 0.00384 0.00508 Eigenvalues --- 0.01060 0.01173 0.01389 0.01708 0.01978 Eigenvalues --- 0.02189 0.02320 0.02458 0.02963 0.02983 Eigenvalues --- 0.03031 0.03253 0.03311 0.03717 0.03821 Eigenvalues --- 0.04247 0.04281 0.04703 0.05389 0.05805 Eigenvalues --- 0.06015 0.06420 0.06510 0.06867 0.06938 Eigenvalues --- 0.07626 0.08841 0.09078 0.09322 0.10106 Eigenvalues --- 0.10224 0.10356 0.12124 0.14355 0.19289 Eigenvalues --- 0.24225 0.24417 0.24519 0.25261 0.25703 Eigenvalues --- 0.25714 0.25985 0.26178 0.26480 0.26762 Eigenvalues --- 0.26955 0.27489 0.30835 0.31754 0.32454 Eigenvalues --- 0.33274 0.34393 0.34537 0.37436 0.41894 Eigenvalues --- 0.43236 0.52359 0.57679 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R1 1 -0.60996 -0.60133 0.17174 0.16280 0.16087 R2 D58 D60 D63 D67 1 -0.15379 -0.11725 0.11448 0.09244 -0.09075 RFO step: Lambda0=1.198412074D-08 Lambda=-2.80389244D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095332 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62368 -0.00004 0.00000 -0.00001 -0.00001 2.62367 R2 2.66066 0.00001 0.00000 0.00000 0.00000 2.66065 R3 2.05226 0.00000 0.00000 0.00000 0.00000 2.05225 R4 4.04695 0.00001 0.00000 -0.00087 -0.00087 4.04607 R5 2.05840 -0.00001 0.00000 -0.00004 -0.00004 2.05836 R6 2.85370 -0.00001 0.00000 0.00003 0.00003 2.85373 R7 2.62354 -0.00002 0.00000 -0.00007 -0.00007 2.62348 R8 4.04912 0.00002 0.00000 0.00065 0.00065 4.04976 R9 2.05829 0.00000 0.00000 0.00002 0.00002 2.05831 R10 2.85364 -0.00001 0.00000 -0.00002 -0.00002 2.85362 R11 2.05227 0.00000 0.00000 0.00002 0.00002 2.05229 R12 2.02820 -0.00002 0.00000 -0.00003 -0.00003 2.02816 R13 2.64440 -0.00003 0.00000 -0.00001 -0.00001 2.64439 R14 2.66732 0.00000 0.00000 0.00008 0.00008 2.66740 R15 2.02807 0.00001 0.00000 0.00000 0.00000 2.02807 R16 2.66715 0.00001 0.00000 -0.00003 -0.00003 2.66712 R17 2.08943 0.00000 0.00000 0.00004 0.00004 2.08947 R18 2.10006 0.00000 0.00000 -0.00004 -0.00004 2.10002 R19 2.91501 0.00000 0.00000 0.00001 0.00001 2.91502 R20 2.08947 0.00000 0.00000 -0.00004 -0.00004 2.08944 R21 2.10001 0.00000 0.00000 0.00002 0.00002 2.10003 R22 2.74586 -0.00001 0.00000 -0.00004 -0.00004 2.74582 R23 2.74586 0.00002 0.00000 0.00008 0.00008 2.74594 R24 2.07463 0.00000 0.00000 0.00003 0.00003 2.07466 R25 2.07335 0.00000 0.00000 -0.00005 -0.00005 2.07331 A1 2.06027 0.00000 0.00000 -0.00007 -0.00007 2.06019 A2 2.10989 0.00000 0.00000 0.00004 0.00004 2.10993 A3 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09697 A4 1.70233 0.00000 0.00000 0.00028 0.00028 1.70262 A5 2.09639 0.00000 0.00000 0.00010 0.00010 2.09649 A6 2.09462 0.00000 0.00000 -0.00033 -0.00033 2.09429 A7 1.71220 0.00000 0.00000 0.00010 0.00010 1.71230 A8 1.66246 -0.00001 0.00000 0.00016 0.00016 1.66263 A9 2.01600 0.00000 0.00000 0.00000 0.00000 2.01600 A10 1.70189 0.00000 0.00000 -0.00008 -0.00008 1.70182 A11 2.09666 0.00000 0.00000 -0.00006 -0.00006 2.09661 A12 2.09445 0.00000 0.00000 0.00029 0.00029 2.09474 A13 1.71230 0.00000 0.00000 0.00008 0.00008 1.71238 A14 1.66228 0.00000 0.00000 -0.00035 -0.00035 1.66193 A15 2.01611 0.00000 0.00000 -0.00009 -0.00009 2.01603 A16 2.06023 0.00000 0.00000 0.00009 0.00009 2.06032 A17 2.09695 0.00000 0.00000 -0.00004 -0.00004 2.09691 A18 2.10996 0.00000 0.00000 -0.00006 -0.00006 2.10990 A19 1.53375 -0.00001 0.00000 0.00001 0.00001 1.53376 A20 1.88231 0.00001 0.00000 0.00078 0.00078 1.88309 A21 1.77909 -0.00002 0.00000 -0.00044 -0.00044 1.77865 A22 2.29923 0.00000 0.00000 0.00003 0.00003 2.29926 A23 1.94751 -0.00002 0.00000 -0.00043 -0.00043 1.94709 A24 1.90602 0.00002 0.00000 0.00010 0.00010 1.90612 A25 1.88277 -0.00001 0.00000 -0.00076 -0.00076 1.88201 A26 1.53247 0.00001 0.00000 0.00012 0.00012 1.53258 A27 1.77831 0.00001 0.00000 0.00064 0.00064 1.77895 A28 2.29994 0.00000 0.00000 -0.00018 -0.00018 2.29976 A29 1.90640 -0.00001 0.00000 -0.00012 -0.00012 1.90627 A30 1.94721 0.00001 0.00000 0.00041 0.00041 1.94763 A31 1.93899 0.00000 0.00000 -0.00011 -0.00011 1.93888 A32 1.87865 0.00000 0.00000 0.00015 0.00015 1.87880 A33 1.96893 -0.00001 0.00000 0.00000 0.00000 1.96893 A34 1.83859 0.00000 0.00000 -0.00006 -0.00006 1.83852 A35 1.92719 0.00000 0.00000 -0.00009 -0.00009 1.92710 A36 1.90596 0.00000 0.00000 0.00012 0.00012 1.90607 A37 1.96888 0.00000 0.00000 0.00000 -0.00001 1.96888 A38 1.93892 0.00000 0.00000 0.00006 0.00006 1.93898 A39 1.87879 0.00000 0.00000 -0.00010 -0.00010 1.87869 A40 1.92710 0.00000 0.00000 0.00004 0.00004 1.92714 A41 1.90610 0.00000 0.00000 -0.00006 -0.00006 1.90604 A42 1.83852 0.00000 0.00000 0.00006 0.00006 1.83858 A43 1.86991 -0.00001 0.00000 -0.00017 -0.00017 1.86974 A44 1.86977 0.00000 0.00000 0.00001 0.00001 1.86978 A45 1.85879 0.00000 0.00000 -0.00005 -0.00005 1.85874 A46 1.89745 0.00000 0.00000 -0.00001 -0.00001 1.89745 A47 1.88607 0.00000 0.00000 0.00008 0.00008 1.88614 A48 1.89742 0.00000 0.00000 -0.00010 -0.00010 1.89733 A49 1.88607 0.00001 0.00000 0.00008 0.00008 1.88615 A50 2.03078 0.00000 0.00000 -0.00001 -0.00001 2.03077 D1 -1.13677 0.00001 0.00000 0.00038 0.00038 -1.13639 D2 -2.95105 0.00000 0.00000 0.00005 0.00005 -2.95099 D3 0.61812 0.00000 0.00000 0.00067 0.00067 0.61879 D4 1.81357 0.00000 0.00000 0.00012 0.00012 1.81369 D5 -0.00070 0.00000 0.00000 -0.00021 -0.00021 -0.00091 D6 -2.71472 0.00000 0.00000 0.00041 0.00041 -2.71431 D7 -0.00013 -0.00001 0.00000 -0.00012 -0.00012 -0.00025 D8 2.95167 -0.00001 0.00000 -0.00017 -0.00017 2.95150 D9 -2.95194 0.00000 0.00000 0.00013 0.00013 -2.95180 D10 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00005 D11 -2.95405 0.00000 0.00000 -0.00069 -0.00069 -2.95474 D12 0.99974 0.00000 0.00000 -0.00093 -0.00093 0.99881 D13 -1.00594 -0.00002 0.00000 -0.00114 -0.00114 -1.00708 D14 -0.82461 0.00001 0.00000 -0.00049 -0.00049 -0.82510 D15 3.12918 0.00001 0.00000 -0.00072 -0.00073 3.12845 D16 1.12350 -0.00002 0.00000 -0.00094 -0.00094 1.12256 D17 1.21284 0.00000 0.00000 -0.00044 -0.00044 1.21241 D18 -1.11655 0.00000 0.00000 -0.00068 -0.00068 -1.11723 D19 -3.12223 -0.00002 0.00000 -0.00089 -0.00089 -3.12312 D20 -0.58763 0.00000 0.00000 -0.00179 -0.00179 -0.58942 D21 -2.76223 0.00000 0.00000 -0.00188 -0.00188 -2.76411 D22 1.51646 0.00000 0.00000 -0.00193 -0.00193 1.51453 D23 1.18984 0.00000 0.00000 -0.00143 -0.00143 1.18842 D24 -0.98475 0.00000 0.00000 -0.00152 -0.00152 -0.98627 D25 -2.98925 0.00000 0.00000 -0.00157 -0.00157 -2.99082 D26 2.96269 0.00000 0.00000 -0.00123 -0.00123 2.96146 D27 0.78809 0.00000 0.00000 -0.00132 -0.00132 0.78677 D28 -1.21641 0.00000 0.00000 -0.00137 -0.00137 -1.21778 D29 1.13596 0.00000 0.00000 0.00022 0.00022 1.13618 D30 -1.81436 0.00000 0.00000 0.00027 0.00027 -1.81409 D31 2.95016 0.00000 0.00000 0.00024 0.00024 2.95040 D32 -0.00016 0.00000 0.00000 0.00029 0.00029 0.00013 D33 -0.61840 0.00000 0.00000 0.00061 0.00061 -0.61779 D34 2.71446 0.00000 0.00000 0.00066 0.00066 2.71513 D35 -0.99907 0.00001 0.00000 -0.00081 -0.00081 -0.99987 D36 2.95435 0.00001 0.00000 -0.00047 -0.00047 2.95389 D37 1.00686 -0.00001 0.00000 -0.00094 -0.00094 1.00591 D38 -3.12871 0.00000 0.00000 -0.00075 -0.00075 -3.12945 D39 0.82472 0.00001 0.00000 -0.00041 -0.00041 0.82431 D40 -1.12278 -0.00001 0.00000 -0.00088 -0.00088 -1.12366 D41 1.11693 0.00001 0.00000 -0.00060 -0.00060 1.11633 D42 -1.21284 0.00001 0.00000 -0.00026 -0.00026 -1.21310 D43 3.12285 -0.00001 0.00000 -0.00074 -0.00074 3.12212 D44 2.76383 0.00000 0.00000 -0.00194 -0.00194 2.76188 D45 -1.51483 0.00000 0.00000 -0.00199 -0.00199 -1.51682 D46 0.58902 0.00000 0.00000 -0.00174 -0.00174 0.58728 D47 0.98702 -0.00001 0.00000 -0.00170 -0.00170 0.98532 D48 2.99155 -0.00001 0.00000 -0.00174 -0.00174 2.98981 D49 -1.18778 -0.00001 0.00000 -0.00150 -0.00150 -1.18928 D50 -0.78587 0.00000 0.00000 -0.00159 -0.00159 -0.78746 D51 1.21867 0.00000 0.00000 -0.00163 -0.00163 1.21703 D52 -2.96067 0.00000 0.00000 -0.00139 -0.00139 -2.96206 D53 -0.00036 0.00000 0.00000 0.00099 0.00099 0.00062 D54 1.80676 0.00000 0.00000 0.00030 0.00030 1.80706 D55 -1.91995 0.00000 0.00000 0.00067 0.00067 -1.91927 D56 -1.80849 0.00000 0.00000 0.00018 0.00018 -1.80831 D57 -0.00137 0.00000 0.00000 -0.00050 -0.00050 -0.00188 D58 2.55511 0.00000 0.00000 -0.00013 -0.00013 2.55498 D59 1.91972 0.00000 0.00000 0.00091 0.00091 1.92063 D60 -2.55635 0.00000 0.00000 0.00023 0.00023 -2.55612 D61 0.00014 0.00000 0.00000 0.00060 0.00060 0.00073 D62 1.89224 0.00001 0.00000 -0.00054 -0.00054 1.89170 D63 -2.77722 -0.00001 0.00000 -0.00080 -0.00080 -2.77803 D64 -0.09593 0.00000 0.00000 -0.00125 -0.00125 -0.09718 D65 -1.89276 0.00002 0.00000 0.00090 0.00090 -1.89186 D66 0.09571 0.00000 0.00000 0.00031 0.00031 0.09602 D67 2.77850 0.00000 0.00000 0.00042 0.00042 2.77893 D68 -0.00089 0.00000 0.00000 0.00217 0.00217 0.00128 D69 2.18016 0.00000 0.00000 0.00227 0.00227 2.18244 D70 -2.08928 0.00000 0.00000 0.00234 0.00234 -2.08694 D71 -2.18213 0.00000 0.00000 0.00238 0.00238 -2.17975 D72 -0.00108 0.00000 0.00000 0.00248 0.00248 0.00141 D73 2.01267 0.00000 0.00000 0.00255 0.00255 2.01521 D74 2.08727 0.00000 0.00000 0.00244 0.00244 2.08970 D75 -2.01487 0.00000 0.00000 0.00254 0.00254 -2.01233 D76 -0.00113 0.00000 0.00000 0.00260 0.00260 0.00148 D77 0.15162 0.00000 0.00000 0.00140 0.00140 0.15302 D78 -1.89006 0.00001 0.00000 0.00154 0.00154 -1.88851 D79 2.17443 0.00001 0.00000 0.00150 0.00150 2.17594 D80 -0.15153 0.00000 0.00000 -0.00106 -0.00106 -0.15259 D81 1.89017 -0.00001 0.00000 -0.00115 -0.00115 1.88903 D82 -2.17433 -0.00001 0.00000 -0.00117 -0.00117 -2.17550 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004350 0.001800 NO RMS Displacement 0.000953 0.001200 YES Predicted change in Energy=-1.342018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697664 -0.710421 1.411512 2 6 0 1.020264 -1.353665 0.224170 3 6 0 1.009504 1.359659 0.243019 4 6 0 0.691954 0.697492 1.421165 5 1 0 0.287854 -1.263287 2.251633 6 1 0 0.277652 1.235395 2.268788 7 6 0 -0.666467 -0.696491 -0.919213 8 1 0 -0.380555 -1.404448 -1.673489 9 6 0 -0.673479 0.702810 -0.909695 10 1 0 -0.393463 1.424163 -1.653348 11 1 0 0.844788 2.432954 0.157658 12 1 0 0.864737 -2.427105 0.124304 13 6 0 2.048119 0.784838 -0.690345 14 1 0 1.921247 1.176616 -1.716498 15 1 0 3.042009 1.152731 -0.355998 16 6 0 2.054948 -0.757675 -0.700335 17 1 0 1.932943 -1.137260 -1.731626 18 1 0 3.051601 -1.121031 -0.369246 19 8 0 -1.746499 -1.171688 -0.144531 20 8 0 -1.757426 1.156731 -0.128024 21 6 0 -2.371142 -0.014750 0.474014 22 1 0 -2.139823 -0.021203 1.547212 23 1 0 -3.434796 -0.017849 0.205012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388385 0.000000 3 C 2.397468 2.713411 0.000000 4 C 1.407958 2.397462 1.388283 0.000000 5 H 1.086006 2.157591 3.381591 2.167401 0.000000 6 H 2.167379 3.381592 2.157496 1.086025 2.498761 7 C 2.700617 2.141090 2.896104 3.043988 3.359502 8 H 3.340878 2.359234 3.639445 3.891698 3.984129 9 C 3.043889 2.895428 2.143043 2.701359 3.844957 10 H 3.891064 3.638685 2.359807 3.340480 4.789098 11 H 3.387418 3.791266 1.089210 2.152124 4.284519 12 H 2.152166 1.089236 3.791389 3.387448 2.492548 13 C 2.911586 2.542836 1.510069 2.511033 3.993568 14 H 3.852598 3.313651 2.168984 3.403770 4.936311 15 H 3.477266 3.272013 2.129018 2.981327 4.496916 16 C 2.510846 1.510127 2.542828 2.911361 3.477410 17 H 3.404030 2.169090 3.314599 3.853110 4.311444 18 H 2.980053 2.128988 3.270910 3.475706 3.811502 19 O 2.933935 2.797148 3.762110 3.448375 3.144612 20 O 3.447303 3.760544 2.799063 2.934339 3.962628 21 C 3.283358 3.654689 3.656655 3.284348 3.433516 22 H 2.923144 3.675873 3.677766 2.924273 2.816486 23 H 4.360335 4.651057 4.653039 4.361284 4.426950 6 7 8 9 10 6 H 0.000000 7 C 3.845373 0.000000 8 H 4.789943 1.073258 0.000000 9 C 3.360216 1.399351 2.260470 0.000000 10 H 3.983614 2.260676 2.828712 1.073210 0.000000 11 H 2.492521 3.638265 4.424955 2.537277 2.414678 12 H 4.284551 2.535456 2.414257 3.637530 4.424407 13 C 3.477646 3.100918 3.414382 2.731655 2.701376 14 H 4.311307 3.292485 3.458618 2.758266 2.328766 15 H 3.812873 4.182061 4.470894 3.783367 3.682291 16 C 3.993344 2.730889 2.701300 3.101800 3.415167 17 H 4.936880 2.758844 2.329601 3.294672 3.461095 18 H 4.495193 3.782424 3.682536 4.182667 4.471621 19 O 3.964258 1.411529 2.063419 2.291417 3.293278 20 O 3.145224 2.291419 3.293004 1.411380 2.063620 21 C 3.435140 2.304728 3.241214 2.304691 3.241504 22 H 2.818492 2.951279 3.921901 2.951398 3.922046 23 H 4.428550 3.063997 3.844452 3.063787 3.844815 11 12 13 14 15 11 H 0.000000 12 H 4.860214 0.000000 13 C 2.209842 3.518610 0.000000 14 H 2.499922 4.182292 1.105702 0.000000 15 H 2.594338 4.217396 1.111284 1.762850 0.000000 16 C 3.518629 2.209893 1.542560 2.189051 2.177731 17 H 4.183289 2.499847 2.189062 2.313955 2.892481 18 H 4.216451 2.594570 2.177710 2.893436 2.273822 19 O 4.449667 2.909793 4.304072 4.630117 5.327050 20 O 2.912366 4.447840 3.864800 4.007029 4.804848 21 C 4.053831 4.051255 4.639498 4.964101 5.599477 22 H 4.106295 4.103707 4.816142 5.345921 5.643733 23 H 4.931888 4.929199 5.613227 5.814305 6.605603 16 17 18 19 20 16 C 0.000000 17 H 1.105682 0.000000 18 H 1.111290 1.762878 0.000000 19 O 3.864107 4.007287 4.803627 0.000000 20 O 4.304264 4.631712 5.326643 2.328503 0.000000 21 C 4.639106 4.964879 5.598311 1.453025 1.453088 22 H 4.815596 5.346380 5.642102 2.083341 2.083308 23 H 5.612867 5.815175 6.604553 2.074577 2.074638 21 22 23 21 C 0.000000 22 H 1.097864 0.000000 23 H 1.097146 1.865064 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599666 0.702994 1.452851 2 6 0 -0.989479 1.356530 0.291581 3 6 0 -0.991647 -1.356879 0.290471 4 6 0 -0.600671 -0.704964 1.452140 5 1 0 -0.137410 1.247676 2.270805 6 1 0 -0.139126 -1.251084 2.269563 7 6 0 0.622309 0.699853 -0.955488 8 1 0 0.295393 1.414722 -1.686221 9 6 0 0.622639 -0.699497 -0.956350 10 1 0 0.294851 -1.413990 -1.686989 11 1 0 -0.837895 -2.430281 0.187767 12 1 0 -0.834662 2.429931 0.190202 13 6 0 -2.081320 -0.770249 -0.574854 14 1 0 -2.018174 -1.155017 -1.609524 15 1 0 -3.055287 -1.135894 -0.184157 16 6 0 -2.080755 0.772310 -0.573455 17 1 0 -2.018783 1.158938 -1.607482 18 1 0 -3.053891 1.137924 -0.180650 19 8 0 1.749251 1.164180 -0.243577 20 8 0 1.749101 -1.164323 -0.244300 21 6 0 2.403831 -0.000253 0.328178 22 1 0 2.237252 -0.000648 1.413331 23 1 0 3.449462 -0.000202 -0.004065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533383 1.0814841 0.9943304 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1442828796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 0.000010 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.615373333250E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006313 -0.000000446 0.000002607 2 6 0.000024426 0.000004339 0.000010846 3 6 0.000000295 0.000008203 0.000003043 4 6 0.000007507 0.000003857 0.000000597 5 1 0.000001019 -0.000000970 0.000000016 6 1 0.000001105 0.000000066 0.000001217 7 6 -0.000032223 -0.000004902 -0.000026798 8 1 0.000011983 -0.000002000 -0.000006328 9 6 0.000011945 -0.000023591 0.000010866 10 1 -0.000009328 0.000002658 0.000013184 11 1 -0.000001343 -0.000002109 -0.000002139 12 1 -0.000005072 -0.000001778 -0.000002579 13 6 -0.000003179 0.000001214 -0.000002304 14 1 0.000002781 0.000001355 -0.000000146 15 1 0.000000309 -0.000001294 0.000002830 16 6 0.000001074 0.000002924 -0.000000633 17 1 -0.000001030 -0.000000006 -0.000001145 18 1 0.000000821 -0.000001093 -0.000001844 19 8 -0.000009477 0.000004846 0.000006194 20 8 0.000012290 0.000013502 -0.000017149 21 6 -0.000003396 -0.000006794 0.000012630 22 1 -0.000003643 0.000001376 0.000001078 23 1 -0.000000552 0.000000644 -0.000004044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032223 RMS 0.000008611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019636 RMS 0.000003851 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 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13026 0.00083 0.00312 0.00390 0.00508 Eigenvalues --- 0.01061 0.01177 0.01388 0.01708 0.01974 Eigenvalues --- 0.02192 0.02323 0.02458 0.02966 0.02984 Eigenvalues --- 0.03035 0.03257 0.03312 0.03718 0.03828 Eigenvalues --- 0.04251 0.04281 0.04707 0.05497 0.05806 Eigenvalues --- 0.06019 0.06420 0.06512 0.06868 0.06938 Eigenvalues --- 0.07626 0.08841 0.09079 0.09322 0.10107 Eigenvalues --- 0.10224 0.10359 0.12124 0.14359 0.19285 Eigenvalues --- 0.24225 0.24417 0.24519 0.25261 0.25703 Eigenvalues --- 0.25714 0.25990 0.26178 0.26480 0.26762 Eigenvalues --- 0.26955 0.27490 0.30835 0.31759 0.32453 Eigenvalues --- 0.33274 0.34394 0.34536 0.37438 0.41893 Eigenvalues --- 0.43240 0.52361 0.57678 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R1 1 -0.60931 -0.60222 0.17159 0.16286 0.16066 R2 D58 D60 D63 D56 1 -0.15377 -0.11771 0.11406 0.09217 -0.09005 RFO step: Lambda0=2.165713234D-09 Lambda=-8.00719254D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056829 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62367 0.00000 0.00000 -0.00005 -0.00005 2.62361 R2 2.66065 0.00000 0.00000 -0.00001 -0.00001 2.66064 R3 2.05225 0.00000 0.00000 0.00001 0.00001 2.05227 R4 4.04607 0.00002 0.00000 0.00143 0.00143 4.04750 R5 2.05836 0.00000 0.00000 -0.00002 -0.00002 2.05834 R6 2.85373 0.00000 0.00000 -0.00004 -0.00004 2.85369 R7 2.62348 0.00000 0.00000 0.00009 0.00010 2.62357 R8 4.04976 0.00001 0.00000 -0.00150 -0.00150 4.04826 R9 2.05831 0.00000 0.00000 0.00002 0.00002 2.05833 R10 2.85362 0.00000 0.00000 0.00005 0.00005 2.85366 R11 2.05229 0.00000 0.00000 -0.00002 -0.00002 2.05227 R12 2.02816 0.00001 0.00000 -0.00003 -0.00003 2.02813 R13 2.64439 0.00000 0.00000 0.00000 0.00000 2.64439 R14 2.66740 0.00001 0.00000 -0.00012 -0.00012 2.66728 R15 2.02807 -0.00001 0.00000 0.00004 0.00004 2.02811 R16 2.66712 -0.00001 0.00000 0.00011 0.00011 2.66724 R17 2.08947 0.00000 0.00000 -0.00002 -0.00002 2.08945 R18 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R19 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R20 2.08944 0.00000 0.00000 0.00002 0.00002 2.08946 R21 2.10003 0.00000 0.00000 -0.00001 -0.00001 2.10003 R22 2.74582 0.00000 0.00000 0.00007 0.00007 2.74589 R23 2.74594 0.00001 0.00000 -0.00005 -0.00005 2.74589 R24 2.07466 0.00000 0.00000 -0.00001 -0.00001 2.07465 R25 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 A1 2.06019 0.00000 0.00000 0.00005 0.00005 2.06025 A2 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A3 2.09697 0.00000 0.00000 -0.00002 -0.00002 2.09696 A4 1.70262 0.00000 0.00000 -0.00030 -0.00030 1.70232 A5 2.09649 0.00000 0.00000 0.00004 0.00004 2.09653 A6 2.09429 0.00000 0.00000 0.00021 0.00021 2.09450 A7 1.71230 0.00000 0.00000 0.00001 0.00001 1.71232 A8 1.66263 0.00000 0.00000 -0.00033 -0.00033 1.66230 A9 2.01600 0.00000 0.00000 0.00001 0.00001 2.01601 A10 1.70182 0.00000 0.00000 0.00038 0.00038 1.70220 A11 2.09661 0.00000 0.00000 -0.00003 -0.00003 2.09658 A12 2.09474 0.00000 0.00000 -0.00023 -0.00023 2.09450 A13 1.71238 0.00000 0.00000 -0.00012 -0.00012 1.71226 A14 1.66193 0.00000 0.00000 0.00033 0.00033 1.66226 A15 2.01603 0.00000 0.00000 0.00001 0.00001 2.01604 A16 2.06032 0.00000 0.00000 -0.00007 -0.00007 2.06025 A17 2.09691 0.00000 0.00000 0.00004 0.00004 2.09695 A18 2.10990 0.00000 0.00000 0.00002 0.00002 2.10992 A19 1.53376 0.00000 0.00000 -0.00048 -0.00048 1.53328 A20 1.88309 -0.00001 0.00000 -0.00044 -0.00044 1.88265 A21 1.77865 0.00001 0.00000 0.00025 0.00025 1.77891 A22 2.29926 0.00000 0.00000 0.00020 0.00020 2.29946 A23 1.94709 0.00000 0.00000 0.00019 0.00019 1.94728 A24 1.90612 0.00000 0.00000 0.00005 0.00005 1.90617 A25 1.88201 0.00001 0.00000 0.00044 0.00044 1.88245 A26 1.53258 -0.00001 0.00000 0.00039 0.00039 1.53297 A27 1.77895 0.00000 0.00000 -0.00014 -0.00014 1.77881 A28 2.29976 0.00000 0.00000 -0.00016 -0.00016 2.29960 A29 1.90627 0.00000 0.00000 -0.00004 -0.00004 1.90623 A30 1.94763 -0.00001 0.00000 -0.00022 -0.00022 1.94740 A31 1.93888 0.00000 0.00000 0.00006 0.00006 1.93895 A32 1.87880 0.00000 0.00000 -0.00007 -0.00007 1.87872 A33 1.96893 0.00000 0.00000 -0.00002 -0.00002 1.96890 A34 1.83852 0.00000 0.00000 0.00003 0.00003 1.83856 A35 1.92710 0.00000 0.00000 0.00003 0.00003 1.92713 A36 1.90607 0.00000 0.00000 -0.00003 -0.00003 1.90604 A37 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A38 1.93898 0.00000 0.00000 -0.00005 -0.00005 1.93893 A39 1.87869 0.00000 0.00000 0.00007 0.00007 1.87875 A40 1.92714 0.00000 0.00000 -0.00001 -0.00001 1.92712 A41 1.90604 0.00000 0.00000 0.00002 0.00002 1.90606 A42 1.83858 0.00000 0.00000 -0.00003 -0.00003 1.83855 A43 1.86974 0.00000 0.00000 0.00004 0.00004 1.86978 A44 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86976 A45 1.85874 -0.00001 0.00000 0.00000 0.00000 1.85874 A46 1.89745 0.00000 0.00000 -0.00003 -0.00003 1.89741 A47 1.88614 0.00000 0.00000 -0.00002 -0.00002 1.88612 A48 1.89733 0.00000 0.00000 0.00008 0.00008 1.89741 A49 1.88615 0.00000 0.00000 -0.00003 -0.00003 1.88612 A50 2.03077 0.00000 0.00000 0.00001 0.00001 2.03078 D1 -1.13639 0.00000 0.00000 0.00011 0.00011 -1.13628 D2 -2.95099 0.00000 0.00000 0.00028 0.00028 -2.95072 D3 0.61879 0.00000 0.00000 -0.00041 -0.00041 0.61838 D4 1.81369 0.00000 0.00000 0.00021 0.00021 1.81391 D5 -0.00091 0.00000 0.00000 0.00038 0.00038 -0.00053 D6 -2.71431 0.00000 0.00000 -0.00030 -0.00030 -2.71462 D7 -0.00025 0.00000 0.00000 0.00014 0.00014 -0.00010 D8 2.95150 0.00000 0.00000 0.00010 0.00010 2.95160 D9 -2.95180 0.00000 0.00000 0.00004 0.00004 -2.95176 D10 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D11 -2.95474 0.00000 0.00000 0.00047 0.00047 -2.95427 D12 0.99881 0.00000 0.00000 0.00056 0.00056 0.99937 D13 -1.00708 0.00000 0.00000 0.00057 0.00057 -1.00651 D14 -0.82510 0.00000 0.00000 0.00043 0.00043 -0.82466 D15 3.12845 0.00000 0.00000 0.00053 0.00053 3.12898 D16 1.12256 0.00000 0.00000 0.00053 0.00053 1.12309 D17 1.21241 0.00000 0.00000 0.00038 0.00038 1.21278 D18 -1.11723 0.00000 0.00000 0.00047 0.00047 -1.11676 D19 -3.12312 0.00000 0.00000 0.00048 0.00048 -3.12265 D20 -0.58942 0.00000 0.00000 0.00110 0.00110 -0.58832 D21 -2.76411 0.00000 0.00000 0.00115 0.00115 -2.76296 D22 1.51453 0.00000 0.00000 0.00117 0.00117 1.51571 D23 1.18842 0.00000 0.00000 0.00059 0.00059 1.18901 D24 -0.98627 0.00000 0.00000 0.00064 0.00064 -0.98563 D25 -2.99082 0.00000 0.00000 0.00067 0.00067 -2.99015 D26 2.96146 0.00000 0.00000 0.00044 0.00044 2.96190 D27 0.78677 0.00000 0.00000 0.00049 0.00049 0.78726 D28 -1.21778 0.00000 0.00000 0.00052 0.00052 -1.21726 D29 1.13618 0.00000 0.00000 0.00006 0.00006 1.13624 D30 -1.81409 0.00000 0.00000 0.00011 0.00011 -1.81398 D31 2.95040 0.00000 0.00000 0.00016 0.00016 2.95056 D32 0.00013 0.00000 0.00000 0.00020 0.00020 0.00033 D33 -0.61779 0.00000 0.00000 -0.00050 -0.00050 -0.61829 D34 2.71513 0.00000 0.00000 -0.00046 -0.00046 2.71466 D35 -0.99987 0.00000 0.00000 0.00058 0.00058 -0.99929 D36 2.95389 0.00000 0.00000 0.00049 0.00049 2.95437 D37 1.00591 0.00001 0.00000 0.00064 0.00064 1.00655 D38 -3.12945 0.00000 0.00000 0.00055 0.00055 -3.12891 D39 0.82431 0.00000 0.00000 0.00045 0.00045 0.82476 D40 -1.12366 0.00001 0.00000 0.00060 0.00060 -1.12306 D41 1.11633 0.00000 0.00000 0.00048 0.00048 1.11681 D42 -1.21310 0.00000 0.00000 0.00039 0.00039 -1.21271 D43 3.12212 0.00001 0.00000 0.00054 0.00054 3.12266 D44 2.76188 0.00000 0.00000 0.00127 0.00127 2.76315 D45 -1.51682 0.00000 0.00000 0.00129 0.00129 -1.51552 D46 0.58728 0.00000 0.00000 0.00119 0.00119 0.58847 D47 0.98532 0.00000 0.00000 0.00066 0.00066 0.98598 D48 2.98981 0.00000 0.00000 0.00069 0.00069 2.99050 D49 -1.18928 0.00000 0.00000 0.00059 0.00059 -1.18869 D50 -0.78746 0.00000 0.00000 0.00062 0.00062 -0.78683 D51 1.21703 0.00000 0.00000 0.00065 0.00065 1.21768 D52 -2.96206 0.00000 0.00000 0.00055 0.00055 -2.96151 D53 0.00062 0.00000 0.00000 -0.00068 -0.00068 -0.00005 D54 1.80706 0.00000 0.00000 0.00024 0.00024 1.80730 D55 -1.91927 -0.00001 0.00000 -0.00071 -0.00071 -1.91998 D56 -1.80831 0.00001 0.00000 0.00035 0.00035 -1.80796 D57 -0.00188 0.00001 0.00000 0.00126 0.00126 -0.00061 D58 2.55498 0.00000 0.00000 0.00032 0.00032 2.55530 D59 1.92063 0.00000 0.00000 -0.00058 -0.00058 1.92005 D60 -2.55612 0.00000 0.00000 0.00033 0.00033 -2.55579 D61 0.00073 0.00000 0.00000 -0.00061 -0.00061 0.00012 D62 1.89170 -0.00001 0.00000 0.00021 0.00021 1.89191 D63 -2.77803 0.00000 0.00000 -0.00018 -0.00018 -2.77821 D64 -0.09718 0.00000 0.00000 0.00057 0.00057 -0.09661 D65 -1.89186 -0.00001 0.00000 -0.00001 -0.00001 -1.89186 D66 0.09602 0.00000 0.00000 0.00040 0.00040 0.09642 D67 2.77893 0.00000 0.00000 -0.00033 -0.00033 2.77860 D68 0.00128 0.00000 0.00000 -0.00140 -0.00140 -0.00012 D69 2.18244 0.00000 0.00000 -0.00147 -0.00147 2.18097 D70 -2.08694 0.00000 0.00000 -0.00151 -0.00151 -2.08845 D71 -2.17975 0.00000 0.00000 -0.00150 -0.00150 -2.18124 D72 0.00141 0.00000 0.00000 -0.00156 -0.00156 -0.00016 D73 2.01521 0.00000 0.00000 -0.00160 -0.00160 2.01361 D74 2.08970 0.00000 0.00000 -0.00153 -0.00153 2.08817 D75 -2.01233 0.00000 0.00000 -0.00160 -0.00160 -2.01393 D76 0.00148 0.00000 0.00000 -0.00164 -0.00164 -0.00016 D77 0.15302 0.00000 0.00000 -0.00031 -0.00031 0.15271 D78 -1.88851 0.00000 0.00000 -0.00038 -0.00038 -1.88890 D79 2.17594 -0.00001 0.00000 -0.00035 -0.00035 2.17558 D80 -0.15259 0.00000 0.00000 -0.00005 -0.00005 -0.15264 D81 1.88903 0.00000 0.00000 -0.00005 -0.00005 1.88898 D82 -2.17550 0.00000 0.00000 -0.00001 -0.00001 -2.17551 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002476 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-3.895357D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698073 -0.710653 1.411596 2 6 0 1.020927 -1.353883 0.224349 3 6 0 1.008885 1.359423 0.242847 4 6 0 0.691763 0.697252 1.421165 5 1 0 0.288580 -1.263633 2.251807 6 1 0 0.277329 1.235064 2.268770 7 6 0 -0.666772 -0.696783 -0.919063 8 1 0 -0.380732 -1.405107 -1.672922 9 6 0 -0.673170 0.702522 -0.909717 10 1 0 -0.393246 1.423544 -1.653755 11 1 0 0.843846 2.432674 0.157455 12 1 0 0.865616 -2.427344 0.124478 13 6 0 2.048135 0.784962 -0.690071 14 1 0 1.922060 1.177176 -1.716143 15 1 0 3.041785 1.152663 -0.354778 16 6 0 2.054925 -0.757549 -0.700665 17 1 0 1.932086 -1.136720 -1.732021 18 1 0 3.051838 -1.121071 -0.370556 19 8 0 -1.746732 -1.171450 -0.144071 20 8 0 -1.757240 1.156981 -0.128422 21 6 0 -2.371272 -0.014131 0.473949 22 1 0 -2.140179 -0.020296 1.547192 23 1 0 -3.434874 -0.017125 0.204718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388356 0.000000 3 C 2.397455 2.713395 0.000000 4 C 1.407952 2.397472 1.388334 0.000000 5 H 1.086014 2.157559 3.381594 2.167393 0.000000 6 H 2.167392 3.381603 2.157546 1.086016 2.498780 7 C 2.700919 2.141845 2.895832 3.043948 3.359826 8 H 3.340709 2.359430 3.639207 3.891469 3.983904 9 C 3.043988 2.895664 2.142249 2.701126 3.845252 10 H 3.891291 3.638854 2.359488 3.340641 4.789491 11 H 3.387421 3.791285 1.089219 2.152158 4.284544 12 H 2.152155 1.089227 3.791325 3.387437 2.492533 13 C 2.911448 2.542828 1.510093 2.510927 3.993422 14 H 3.852894 3.314183 2.169043 3.403919 4.936642 15 H 3.476350 3.271395 2.128987 2.980600 4.495877 16 C 2.510955 1.510105 2.542830 2.911498 3.477526 17 H 3.403917 2.169045 3.314081 3.852849 4.311393 18 H 2.980725 2.129017 3.271509 3.476568 3.812179 19 O 2.934196 2.798027 3.761443 3.447938 3.145032 20 O 3.447937 3.761263 2.798262 2.934312 3.963615 21 C 3.284083 3.655715 3.655889 3.284124 3.434654 22 H 2.924150 3.677086 3.677166 2.924150 2.818021 23 H 4.361053 4.652039 4.652240 4.361102 4.428145 6 7 8 9 10 6 H 0.000000 7 C 3.845210 0.000000 8 H 4.789622 1.073240 0.000000 9 C 3.360034 1.399351 2.260552 0.000000 10 H 3.983892 2.260614 2.828743 1.073230 0.000000 11 H 2.492561 3.637906 4.424752 2.536458 2.414378 12 H 4.284543 2.536145 2.414332 3.637785 4.424498 13 C 3.477511 3.101406 3.414936 2.731398 2.701261 14 H 4.311383 3.293799 3.460188 2.758775 2.329212 15 H 3.812088 4.182375 4.471388 3.783051 3.682411 16 C 3.993482 2.731122 2.701304 3.101292 3.414541 17 H 4.936589 2.758352 2.329088 3.293380 3.459515 18 H 4.496145 3.782716 3.682305 4.182328 4.471048 19 O 3.963576 1.411465 2.063477 2.291401 3.293184 20 O 3.145170 2.291435 3.293106 1.411441 2.063536 21 C 3.434670 2.304738 3.241314 2.304707 3.241392 22 H 2.817969 2.951436 3.922051 2.951438 3.922055 23 H 4.428175 3.063855 3.844451 3.063800 3.844600 11 12 13 14 15 11 H 0.000000 12 H 4.860179 0.000000 13 C 2.209879 3.518629 0.000000 14 H 2.499838 4.182885 1.105691 0.000000 15 H 2.594561 4.216853 1.111291 1.762867 0.000000 16 C 3.518608 2.209872 1.542562 2.189066 2.177714 17 H 4.182698 2.499932 2.189061 2.313972 2.893009 18 H 4.217005 2.594412 2.177722 2.892913 2.273811 19 O 4.448789 2.910972 4.304262 4.631144 5.326894 20 O 2.911145 4.448676 3.864547 4.007308 4.804362 21 C 4.052655 4.052552 4.639466 4.964717 5.599052 22 H 4.105221 4.105216 4.816197 5.346502 5.643233 23 H 4.930638 4.930498 5.613143 5.814878 6.605191 16 17 18 19 20 16 C 0.000000 17 H 1.105692 0.000000 18 H 1.111286 1.762861 0.000000 19 O 3.864416 4.007056 4.804177 0.000000 20 O 4.304125 4.630737 5.326855 2.328507 0.000000 21 C 4.639355 4.964413 5.598985 1.453060 1.453062 22 H 4.816150 5.346306 5.643271 2.083345 2.083340 23 H 5.613006 5.814526 6.605079 2.074594 2.074599 21 22 23 21 C 0.000000 22 H 1.097858 0.000000 23 H 1.097152 1.865068 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600257 0.703830 1.452578 2 6 0 -0.990453 1.356667 0.291077 3 6 0 -0.990718 -1.356728 0.290929 4 6 0 -0.600335 -0.704122 1.452469 5 1 0 -0.138458 1.249157 2.270372 6 1 0 -0.138545 -1.249623 2.270154 7 6 0 0.622478 0.699805 -0.955712 8 1 0 0.295305 1.414585 -1.686391 9 6 0 0.622517 -0.699546 -0.955994 10 1 0 0.294982 -1.414157 -1.686661 11 1 0 -0.836388 -2.430104 0.188726 12 1 0 -0.836105 2.430075 0.189160 13 6 0 -2.081123 -0.771160 -0.574235 14 1 0 -2.018660 -1.156876 -1.608582 15 1 0 -3.054713 -1.136652 -0.182439 16 6 0 -2.080922 0.771401 -0.574232 17 1 0 -2.018197 1.157096 -1.608573 18 1 0 -3.054470 1.137159 -0.182593 19 8 0 1.749241 1.164231 -0.243710 20 8 0 1.749174 -1.164276 -0.244072 21 6 0 2.403951 -0.000130 0.328134 22 1 0 2.237579 -0.000299 1.413313 23 1 0 3.449522 -0.000104 -0.004317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533388 1.0814463 0.9943000 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1422293236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000235 0.000013 -0.000105 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.615377382718E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001986 -0.000001691 -0.000001645 2 6 0.000004328 0.000002503 0.000006983 3 6 0.000004987 0.000001096 0.000004153 4 6 0.000000543 -0.000000081 -0.000001844 5 1 -0.000000151 -0.000000093 -0.000000333 6 1 -0.000000453 -0.000000167 0.000000081 7 6 -0.000014099 0.000005446 -0.000011368 8 1 0.000004339 -0.000002222 0.000000207 9 6 0.000005469 -0.000000603 0.000002598 10 1 -0.000004482 -0.000000417 0.000001646 11 1 0.000000296 -0.000000020 -0.000000098 12 1 -0.000001631 -0.000000117 -0.000000984 13 6 -0.000000458 -0.000000063 -0.000000119 14 1 -0.000000354 -0.000000129 -0.000000187 15 1 0.000000234 0.000000332 -0.000000663 16 6 -0.000000200 0.000001222 -0.000000103 17 1 0.000001065 -0.000000563 -0.000000236 18 1 0.000000091 0.000000354 0.000000906 19 8 -0.000004027 -0.000002467 0.000004326 20 8 0.000005289 0.000002470 -0.000006654 21 6 -0.000002328 -0.000005139 0.000004113 22 1 -0.000000237 0.000000366 0.000000251 23 1 -0.000000209 -0.000000015 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014099 RMS 0.000003298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006802 RMS 0.000001304 Search for a saddle point. Step number 10 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12930 0.00100 0.00249 0.00358 0.00507 Eigenvalues --- 0.01062 0.01176 0.01382 0.01708 0.01967 Eigenvalues --- 0.02184 0.02321 0.02457 0.02961 0.02983 Eigenvalues --- 0.03035 0.03256 0.03313 0.03716 0.03839 Eigenvalues --- 0.04252 0.04282 0.04701 0.05575 0.05806 Eigenvalues --- 0.06019 0.06420 0.06515 0.06873 0.06938 Eigenvalues --- 0.07626 0.08842 0.09079 0.09323 0.10107 Eigenvalues --- 0.10225 0.10362 0.12123 0.14361 0.19286 Eigenvalues --- 0.24225 0.24417 0.24519 0.25261 0.25703 Eigenvalues --- 0.25714 0.25994 0.26178 0.26480 0.26762 Eigenvalues --- 0.26955 0.27490 0.30835 0.31761 0.32450 Eigenvalues --- 0.33274 0.34398 0.34535 0.37438 0.41895 Eigenvalues --- 0.43243 0.52362 0.57678 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R7 R1 1 -0.61521 -0.59649 0.17163 0.16276 0.16093 R2 D58 D60 D63 D56 1 -0.15390 -0.12056 0.11133 0.09471 -0.09334 RFO step: Lambda0=5.582322243D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007666 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62361 0.00000 0.00000 -0.00001 -0.00001 2.62360 R2 2.66064 0.00000 0.00000 -0.00001 -0.00001 2.66063 R3 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R4 4.04750 0.00001 0.00000 0.00027 0.00027 4.04777 R5 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R6 2.85369 0.00000 0.00000 -0.00001 -0.00001 2.85368 R7 2.62357 0.00000 0.00000 0.00003 0.00003 2.62360 R8 4.04826 0.00000 0.00000 -0.00035 -0.00035 4.04792 R9 2.05833 0.00000 0.00000 0.00001 0.00001 2.05833 R10 2.85366 0.00000 0.00000 0.00001 0.00001 2.85367 R11 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R12 2.02813 0.00000 0.00000 -0.00001 -0.00001 2.02812 R13 2.64439 0.00000 0.00000 0.00001 0.00001 2.64440 R14 2.66728 0.00001 0.00000 -0.00002 -0.00002 2.66727 R15 2.02811 0.00000 0.00000 0.00001 0.00001 2.02812 R16 2.66724 0.00000 0.00000 0.00002 0.00002 2.66726 R17 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R18 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R19 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R20 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R21 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R22 2.74589 0.00000 0.00000 0.00001 0.00001 2.74590 R23 2.74589 0.00001 0.00000 0.00001 0.00001 2.74590 R24 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R25 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 A1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06024 A2 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A3 2.09696 0.00000 0.00000 0.00001 0.00001 2.09696 A4 1.70232 0.00000 0.00000 -0.00003 -0.00003 1.70229 A5 2.09653 0.00000 0.00000 0.00002 0.00002 2.09655 A6 2.09450 0.00000 0.00000 -0.00001 -0.00001 2.09449 A7 1.71232 0.00000 0.00000 -0.00005 -0.00005 1.71227 A8 1.66230 0.00000 0.00000 0.00000 0.00000 1.66230 A9 2.01601 0.00000 0.00000 0.00002 0.00002 2.01603 A10 1.70220 0.00000 0.00000 0.00006 0.00006 1.70226 A11 2.09658 0.00000 0.00000 -0.00002 -0.00002 2.09655 A12 2.09450 0.00000 0.00000 -0.00001 -0.00001 2.09449 A13 1.71226 0.00000 0.00000 0.00000 0.00000 1.71227 A14 1.66226 0.00000 0.00000 0.00003 0.00003 1.66229 A15 2.01604 0.00000 0.00000 -0.00001 -0.00001 2.01604 A16 2.06025 0.00000 0.00000 -0.00001 -0.00001 2.06024 A17 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A18 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A19 1.53328 0.00000 0.00000 -0.00010 -0.00010 1.53318 A20 1.88265 0.00000 0.00000 -0.00008 -0.00008 1.88256 A21 1.77891 0.00000 0.00000 -0.00001 -0.00001 1.77890 A22 2.29946 0.00000 0.00000 0.00005 0.00005 2.29951 A23 1.94728 0.00000 0.00000 0.00005 0.00005 1.94732 A24 1.90617 0.00000 0.00000 0.00002 0.00002 1.90619 A25 1.88245 0.00000 0.00000 0.00008 0.00008 1.88253 A26 1.53297 0.00000 0.00000 0.00012 0.00012 1.53309 A27 1.77881 0.00000 0.00000 0.00006 0.00006 1.77887 A28 2.29960 0.00000 0.00000 -0.00005 -0.00005 2.29955 A29 1.90623 0.00000 0.00000 -0.00002 -0.00002 1.90621 A30 1.94740 0.00000 0.00000 -0.00007 -0.00007 1.94734 A31 1.93895 0.00000 0.00000 0.00000 0.00000 1.93894 A32 1.87872 0.00000 0.00000 0.00001 0.00001 1.87873 A33 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A34 1.83856 0.00000 0.00000 0.00000 0.00000 1.83855 A35 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A36 1.90604 0.00000 0.00000 0.00001 0.00001 1.90605 A37 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A38 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A39 1.87875 0.00000 0.00000 -0.00001 -0.00001 1.87874 A40 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A41 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A42 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A43 1.86978 0.00000 0.00000 0.00000 0.00000 1.86978 A44 1.86976 0.00000 0.00000 0.00000 0.00000 1.86977 A45 1.85874 0.00000 0.00000 -0.00001 -0.00001 1.85873 A46 1.89741 0.00000 0.00000 0.00000 0.00000 1.89742 A47 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A48 1.89741 0.00000 0.00000 0.00001 0.00001 1.89741 A49 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88612 A50 2.03078 0.00000 0.00000 0.00001 0.00001 2.03079 D1 -1.13628 0.00000 0.00000 0.00002 0.00002 -1.13626 D2 -2.95072 0.00000 0.00000 0.00008 0.00008 -2.95063 D3 0.61838 0.00000 0.00000 0.00000 0.00000 0.61839 D4 1.81391 0.00000 0.00000 0.00003 0.00003 1.81394 D5 -0.00053 0.00000 0.00000 0.00010 0.00010 -0.00043 D6 -2.71462 0.00000 0.00000 0.00002 0.00002 -2.71460 D7 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00002 D8 2.95160 0.00000 0.00000 0.00006 0.00006 2.95166 D9 -2.95176 0.00000 0.00000 0.00007 0.00007 -2.95169 D10 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D11 -2.95427 0.00000 0.00000 -0.00005 -0.00005 -2.95432 D12 0.99937 0.00000 0.00000 -0.00004 -0.00004 0.99933 D13 -1.00651 0.00000 0.00000 -0.00003 -0.00003 -1.00654 D14 -0.82466 0.00000 0.00000 -0.00005 -0.00005 -0.82472 D15 3.12898 0.00000 0.00000 -0.00004 -0.00004 3.12894 D16 1.12309 0.00000 0.00000 -0.00003 -0.00003 1.12306 D17 1.21278 0.00000 0.00000 -0.00004 -0.00004 1.21274 D18 -1.11676 0.00000 0.00000 -0.00003 -0.00003 -1.11678 D19 -3.12265 0.00000 0.00000 -0.00001 -0.00001 -3.12266 D20 -0.58832 0.00000 0.00000 -0.00011 -0.00011 -0.58842 D21 -2.76296 0.00000 0.00000 -0.00012 -0.00012 -2.76308 D22 1.51571 0.00000 0.00000 -0.00012 -0.00012 1.51558 D23 1.18901 0.00000 0.00000 -0.00014 -0.00014 1.18887 D24 -0.98563 0.00000 0.00000 -0.00016 -0.00016 -0.98579 D25 -2.99015 0.00000 0.00000 -0.00016 -0.00016 -2.99031 D26 2.96190 0.00000 0.00000 -0.00019 -0.00019 2.96172 D27 0.78726 0.00000 0.00000 -0.00020 -0.00020 0.78706 D28 -1.21726 0.00000 0.00000 -0.00020 -0.00020 -1.21746 D29 1.13624 0.00000 0.00000 0.00000 0.00000 1.13625 D30 -1.81398 0.00000 0.00000 0.00003 0.00003 -1.81395 D31 2.95056 0.00000 0.00000 0.00004 0.00004 2.95060 D32 0.00033 0.00000 0.00000 0.00007 0.00007 0.00040 D33 -0.61829 0.00000 0.00000 -0.00007 -0.00007 -0.61837 D34 2.71466 0.00000 0.00000 -0.00004 -0.00004 2.71462 D35 -0.99929 0.00000 0.00000 -0.00004 -0.00004 -0.99933 D36 2.95437 0.00000 0.00000 -0.00005 -0.00005 2.95432 D37 1.00655 0.00000 0.00000 0.00000 0.00000 1.00655 D38 -3.12891 0.00000 0.00000 -0.00003 -0.00003 -3.12894 D39 0.82476 0.00000 0.00000 -0.00004 -0.00004 0.82472 D40 -1.12306 0.00000 0.00000 0.00000 0.00000 -1.12306 D41 1.11681 0.00000 0.00000 -0.00003 -0.00003 1.11678 D42 -1.21271 0.00000 0.00000 -0.00004 -0.00004 -1.21275 D43 3.12266 0.00000 0.00000 0.00000 0.00000 3.12266 D44 2.76315 0.00000 0.00000 -0.00005 -0.00005 2.76310 D45 -1.51552 0.00000 0.00000 -0.00004 -0.00004 -1.51557 D46 0.58847 0.00000 0.00000 -0.00004 -0.00004 0.58844 D47 0.98598 0.00000 0.00000 -0.00014 -0.00014 0.98584 D48 2.99050 0.00000 0.00000 -0.00014 -0.00014 2.99036 D49 -1.18869 0.00000 0.00000 -0.00013 -0.00013 -1.18882 D50 -0.78683 0.00000 0.00000 -0.00016 -0.00016 -0.78699 D51 1.21768 0.00000 0.00000 -0.00016 -0.00016 1.21753 D52 -2.96151 0.00000 0.00000 -0.00015 -0.00015 -2.96166 D53 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D54 1.80730 0.00000 0.00000 0.00027 0.00027 1.80757 D55 -1.91998 0.00000 0.00000 -0.00005 -0.00005 -1.92002 D56 -1.80796 0.00000 0.00000 0.00026 0.00026 -1.80771 D57 -0.00061 0.00000 0.00000 0.00048 0.00048 -0.00013 D58 2.55530 0.00000 0.00000 0.00016 0.00016 2.55546 D59 1.92005 0.00000 0.00000 0.00001 0.00001 1.92006 D60 -2.55579 0.00000 0.00000 0.00023 0.00023 -2.55556 D61 0.00012 0.00000 0.00000 -0.00009 -0.00009 0.00004 D62 1.89191 0.00000 0.00000 -0.00004 -0.00004 1.89187 D63 -2.77821 0.00000 0.00000 -0.00015 -0.00015 -2.77835 D64 -0.09661 0.00000 0.00000 0.00005 0.00005 -0.09657 D65 -1.89186 0.00000 0.00000 -0.00002 -0.00002 -1.89189 D66 0.09642 0.00000 0.00000 0.00009 0.00009 0.09651 D67 2.77860 0.00000 0.00000 -0.00016 -0.00016 2.77844 D68 -0.00012 0.00000 0.00000 0.00011 0.00011 -0.00001 D69 2.18097 0.00000 0.00000 0.00013 0.00013 2.18109 D70 -2.08845 0.00000 0.00000 0.00013 0.00013 -2.08832 D71 -2.18124 0.00000 0.00000 0.00012 0.00012 -2.18112 D72 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00002 D73 2.01361 0.00000 0.00000 0.00014 0.00014 2.01375 D74 2.08817 0.00000 0.00000 0.00012 0.00012 2.08829 D75 -2.01393 0.00000 0.00000 0.00014 0.00014 -2.01379 D76 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00002 D77 0.15271 0.00000 0.00000 0.00000 0.00000 0.15272 D78 -1.88890 0.00000 0.00000 0.00000 0.00000 -1.88890 D79 2.17558 0.00000 0.00000 -0.00001 -0.00001 2.17557 D80 -0.15264 0.00000 0.00000 -0.00006 -0.00006 -0.15270 D81 1.88898 0.00000 0.00000 -0.00005 -0.00005 1.88892 D82 -2.17551 0.00000 0.00000 -0.00004 -0.00004 -2.17555 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000329 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-2.205641D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = 0.0 ! ! R2 R(1,4) 1.408 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1418 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1422 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,6) 1.086 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3994 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4115 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0732 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4114 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1057 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1113 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5426 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1057 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1113 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0979 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0435 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8888 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1468 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.5355 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1223 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.006 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.1085 -DE/DX = 0.0 ! ! A8 A(7,2,16) 95.2429 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5087 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.5289 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.1251 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.0062 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.1054 -DE/DX = 0.0 ! ! A14 A(9,3,13) 95.2403 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5108 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.0437 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.1466 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.8893 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.8505 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.8676 -DE/DX = 0.0 ! ! A21 A(2,7,19) 101.9238 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.7494 -DE/DX = 0.0 ! ! A23 A(8,7,19) 111.5707 -DE/DX = 0.0 ! ! A24 A(9,7,19) 109.2152 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.8565 -DE/DX = 0.0 ! ! A26 A(3,9,10) 87.833 -DE/DX = 0.0 ! ! A27 A(3,9,20) 101.9183 -DE/DX = 0.0 ! ! A28 A(7,9,10) 131.7576 -DE/DX = 0.0 ! ! A29 A(7,9,20) 109.219 -DE/DX = 0.0 ! ! A30 A(10,9,20) 111.578 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.0934 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6429 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8099 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3415 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4164 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2083 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.809 -DE/DX = 0.0 ! ! A38 A(2,16,17) 111.0927 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.6446 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4159 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2091 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3412 -DE/DX = 0.0 ! ! A43 A(7,19,21) 107.1303 -DE/DX = 0.0 ! ! A44 A(9,20,21) 107.1295 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4977 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.7138 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.0666 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.7133 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.0669 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3549 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.1039 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0637 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.4308 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.9292 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -0.0306 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.5361 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.006 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.1141 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.1235 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0035 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -169.2672 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.2599 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.6691 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -47.2498 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.2774 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 64.3484 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 69.4874 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.9855 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -178.9145 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.708 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.3059 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.8436 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.1252 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.4726 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.3231 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.7046 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.1067 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.7438 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.102 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.9335 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0548 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 0.0192 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.4256 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.5388 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.2553 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 169.273 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.6713 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.2732 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 47.2551 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -64.3467 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.9886 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -69.4832 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 178.9151 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.3167 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.833 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.7169 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.4927 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.343 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.1071 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.0823 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.7681 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.682 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.003 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 103.5506 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -110.0067 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -103.5886 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.035 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 146.4077 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 110.0106 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -146.4358 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0069 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 108.3984 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -159.1795 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -5.5356 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -108.3958 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 5.5246 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 159.2019 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0069 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.9602 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -119.6593 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.976 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0089 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.3715 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 119.6433 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.3896 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0091 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 8.7499 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -108.2259 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 124.6517 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -8.7457 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 108.2304 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -124.6473 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698073 -0.710653 1.411596 2 6 0 1.020927 -1.353883 0.224349 3 6 0 1.008885 1.359423 0.242847 4 6 0 0.691763 0.697252 1.421165 5 1 0 0.288580 -1.263633 2.251807 6 1 0 0.277329 1.235064 2.268770 7 6 0 -0.666772 -0.696783 -0.919063 8 1 0 -0.380732 -1.405107 -1.672922 9 6 0 -0.673170 0.702522 -0.909717 10 1 0 -0.393246 1.423544 -1.653755 11 1 0 0.843846 2.432674 0.157455 12 1 0 0.865616 -2.427344 0.124478 13 6 0 2.048135 0.784962 -0.690071 14 1 0 1.922060 1.177176 -1.716143 15 1 0 3.041785 1.152663 -0.354778 16 6 0 2.054925 -0.757549 -0.700665 17 1 0 1.932086 -1.136720 -1.732021 18 1 0 3.051838 -1.121071 -0.370556 19 8 0 -1.746732 -1.171450 -0.144071 20 8 0 -1.757240 1.156981 -0.128422 21 6 0 -2.371272 -0.014131 0.473949 22 1 0 -2.140179 -0.020296 1.547192 23 1 0 -3.434874 -0.017125 0.204718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388356 0.000000 3 C 2.397455 2.713395 0.000000 4 C 1.407952 2.397472 1.388334 0.000000 5 H 1.086014 2.157559 3.381594 2.167393 0.000000 6 H 2.167392 3.381603 2.157546 1.086016 2.498780 7 C 2.700919 2.141845 2.895832 3.043948 3.359826 8 H 3.340709 2.359430 3.639207 3.891469 3.983904 9 C 3.043988 2.895664 2.142249 2.701126 3.845252 10 H 3.891291 3.638854 2.359488 3.340641 4.789491 11 H 3.387421 3.791285 1.089219 2.152158 4.284544 12 H 2.152155 1.089227 3.791325 3.387437 2.492533 13 C 2.911448 2.542828 1.510093 2.510927 3.993422 14 H 3.852894 3.314183 2.169043 3.403919 4.936642 15 H 3.476350 3.271395 2.128987 2.980600 4.495877 16 C 2.510955 1.510105 2.542830 2.911498 3.477526 17 H 3.403917 2.169045 3.314081 3.852849 4.311393 18 H 2.980725 2.129017 3.271509 3.476568 3.812179 19 O 2.934196 2.798027 3.761443 3.447938 3.145032 20 O 3.447937 3.761263 2.798262 2.934312 3.963615 21 C 3.284083 3.655715 3.655889 3.284124 3.434654 22 H 2.924150 3.677086 3.677166 2.924150 2.818021 23 H 4.361053 4.652039 4.652240 4.361102 4.428145 6 7 8 9 10 6 H 0.000000 7 C 3.845210 0.000000 8 H 4.789622 1.073240 0.000000 9 C 3.360034 1.399351 2.260552 0.000000 10 H 3.983892 2.260614 2.828743 1.073230 0.000000 11 H 2.492561 3.637906 4.424752 2.536458 2.414378 12 H 4.284543 2.536145 2.414332 3.637785 4.424498 13 C 3.477511 3.101406 3.414936 2.731398 2.701261 14 H 4.311383 3.293799 3.460188 2.758775 2.329212 15 H 3.812088 4.182375 4.471388 3.783051 3.682411 16 C 3.993482 2.731122 2.701304 3.101292 3.414541 17 H 4.936589 2.758352 2.329088 3.293380 3.459515 18 H 4.496145 3.782716 3.682305 4.182328 4.471048 19 O 3.963576 1.411465 2.063477 2.291401 3.293184 20 O 3.145170 2.291435 3.293106 1.411441 2.063536 21 C 3.434670 2.304738 3.241314 2.304707 3.241392 22 H 2.817969 2.951436 3.922051 2.951438 3.922055 23 H 4.428175 3.063855 3.844451 3.063800 3.844600 11 12 13 14 15 11 H 0.000000 12 H 4.860179 0.000000 13 C 2.209879 3.518629 0.000000 14 H 2.499838 4.182885 1.105691 0.000000 15 H 2.594561 4.216853 1.111291 1.762867 0.000000 16 C 3.518608 2.209872 1.542562 2.189066 2.177714 17 H 4.182698 2.499932 2.189061 2.313972 2.893009 18 H 4.217005 2.594412 2.177722 2.892913 2.273811 19 O 4.448789 2.910972 4.304262 4.631144 5.326894 20 O 2.911145 4.448676 3.864547 4.007308 4.804362 21 C 4.052655 4.052552 4.639466 4.964717 5.599052 22 H 4.105221 4.105216 4.816197 5.346502 5.643233 23 H 4.930638 4.930498 5.613143 5.814878 6.605191 16 17 18 19 20 16 C 0.000000 17 H 1.105692 0.000000 18 H 1.111286 1.762861 0.000000 19 O 3.864416 4.007056 4.804177 0.000000 20 O 4.304125 4.630737 5.326855 2.328507 0.000000 21 C 4.639355 4.964413 5.598985 1.453060 1.453062 22 H 4.816150 5.346306 5.643271 2.083345 2.083340 23 H 5.613006 5.814526 6.605079 2.074594 2.074599 21 22 23 21 C 0.000000 22 H 1.097858 0.000000 23 H 1.097152 1.865068 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600257 0.703830 1.452578 2 6 0 -0.990453 1.356667 0.291077 3 6 0 -0.990718 -1.356728 0.290929 4 6 0 -0.600335 -0.704122 1.452469 5 1 0 -0.138458 1.249157 2.270372 6 1 0 -0.138545 -1.249623 2.270154 7 6 0 0.622478 0.699805 -0.955712 8 1 0 0.295305 1.414585 -1.686391 9 6 0 0.622517 -0.699546 -0.955994 10 1 0 0.294982 -1.414157 -1.686661 11 1 0 -0.836388 -2.430104 0.188726 12 1 0 -0.836105 2.430075 0.189160 13 6 0 -2.081123 -0.771160 -0.574235 14 1 0 -2.018660 -1.156876 -1.608582 15 1 0 -3.054713 -1.136652 -0.182439 16 6 0 -2.080922 0.771401 -0.574232 17 1 0 -2.018197 1.157096 -1.608573 18 1 0 -3.054470 1.137159 -0.182593 19 8 0 1.749241 1.164231 -0.243710 20 8 0 1.749174 -1.164276 -0.244072 21 6 0 2.403951 -0.000130 0.328134 22 1 0 2.237579 -0.000299 1.413313 23 1 0 3.449522 -0.000104 -0.004317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533388 1.0814463 0.9943000 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 1 1 C 1S 0.07833 0.31889 0.02252 0.34725 -0.26103 2 1PX 0.00693 -0.04182 0.00277 0.00625 -0.03270 3 1PY -0.01518 -0.05626 0.01638 -0.08252 0.06026 4 1PZ -0.03269 -0.10651 -0.01276 0.00629 -0.00107 5 2 C 1S 0.07848 0.34278 0.04735 0.07178 -0.02319 6 1PX 0.01942 -0.03424 0.01570 0.03920 -0.12762 7 1PY -0.02806 -0.10654 0.00221 -0.03783 0.01319 8 1PZ -0.00058 0.01493 -0.00397 0.14890 -0.11338 9 3 C 1S 0.07846 0.34275 -0.04743 0.07214 -0.02288 10 1PX 0.01941 -0.03422 -0.01567 0.03922 -0.12764 11 1PY 0.02805 0.10655 0.00218 0.03779 -0.01316 12 1PZ -0.00057 0.01495 0.00397 0.14890 -0.11338 13 4 C 1S 0.07832 0.31889 -0.02259 0.34742 -0.26088 14 1PX 0.00693 -0.04182 -0.00275 0.00624 -0.03272 15 1PY 0.01519 0.05628 0.01636 0.08239 -0.06036 16 1PZ -0.03269 -0.10649 0.01278 0.00623 -0.00115 17 5 H 1S 0.02534 0.09111 0.01098 0.14476 -0.11115 18 6 H 1S 0.02534 0.09111 -0.01100 0.14483 -0.11109 19 7 C 1S 0.29772 0.08232 0.15948 -0.34011 -0.26045 20 1PX 0.13707 -0.09794 0.12180 0.00285 -0.00099 21 1PY -0.07177 -0.01740 0.11264 0.07170 0.05841 22 1PZ 0.09572 -0.00356 0.07639 0.05884 0.00782 23 8 H 1S 0.07465 0.05563 0.06661 -0.15765 -0.09796 24 9 C 1S 0.29773 0.08225 -0.15944 -0.34006 -0.26040 25 1PX 0.13709 -0.09795 -0.12176 0.00283 -0.00101 26 1PY 0.07172 0.01745 0.11270 -0.07176 -0.05845 27 1PZ 0.09577 -0.00358 -0.07637 0.05879 0.00779 28 10 H 1S 0.07465 0.05561 -0.06660 -0.15759 -0.09790 29 11 H 1S 0.02763 0.10992 -0.02650 0.00909 -0.00923 30 12 H 1S 0.02763 0.10994 0.02648 0.00893 -0.00938 31 13 C 1S 0.05196 0.35854 -0.01642 -0.16220 0.36142 32 1PX 0.01963 0.06177 -0.00807 0.01091 -0.05262 33 1PY 0.00818 0.05601 0.01025 -0.02752 0.06882 34 1PZ 0.00952 0.05334 -0.00312 0.05530 -0.03077 35 14 H 1S 0.02106 0.13601 -0.00919 -0.09980 0.16261 36 15 H 1S 0.01688 0.13861 -0.00630 -0.06360 0.16937 37 16 C 1S 0.05196 0.35855 0.01631 -0.16240 0.36125 38 1PX 0.01963 0.06176 0.00806 0.01086 -0.05269 39 1PY -0.00819 -0.05602 0.01026 0.02740 -0.06891 40 1PZ 0.00953 0.05334 0.00311 0.05526 -0.03081 41 17 H 1S 0.02106 0.13602 0.00915 -0.09990 0.16252 42 18 H 1S 0.01688 0.13861 0.00626 -0.06369 0.16929 43 19 O 1S 0.46976 -0.14647 0.62346 0.04737 0.07257 44 1PX -0.06624 -0.03278 -0.06257 0.16027 0.15767 45 1PY -0.21021 0.05234 -0.08801 -0.04664 -0.05146 46 1PZ -0.02417 -0.00930 -0.02666 0.13809 0.10541 47 20 O 1S 0.46983 -0.14663 -0.62340 0.04729 0.07248 48 1PX -0.06623 -0.03276 0.06256 0.16024 0.15763 49 1PY 0.21023 -0.05236 -0.08798 0.04657 0.05139 50 1PZ -0.02411 -0.00930 0.02664 0.13810 0.10541 51 21 C 1S 0.32743 -0.12254 0.00004 0.32578 0.30501 52 1PX -0.15187 0.02441 -0.00001 0.02602 0.03262 53 1PY 0.00001 0.00002 0.24858 0.00002 0.00003 54 1PZ -0.11810 0.03799 0.00003 0.03216 0.00050 55 22 H 1S 0.10656 -0.03309 0.00001 0.16311 0.12539 56 23 H 1S 0.09841 -0.04773 0.00001 0.15050 0.14913 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S 0.22650 -0.04023 0.13060 -0.27363 -0.19910 2 1PX -0.03160 0.01985 -0.01663 -0.02372 -0.07300 3 1PY 0.16125 0.00337 0.08818 -0.18280 0.22227 4 1PZ -0.09483 -0.00557 -0.01026 0.01482 -0.21602 5 2 C 1S 0.45041 -0.01737 0.08673 -0.05584 0.36695 6 1PX -0.02347 0.03109 -0.02983 -0.18350 0.01677 7 1PY 0.01793 -0.00425 -0.00685 0.00339 0.13521 8 1PZ 0.01945 -0.02973 0.10400 -0.23221 -0.02721 9 3 C 1S -0.45037 -0.01731 -0.08686 0.05579 0.36694 10 1PX 0.02342 0.03108 0.02979 0.18351 0.01679 11 1PY 0.01793 0.00423 -0.00678 0.00334 -0.13521 12 1PZ -0.01942 -0.02970 -0.10397 0.23221 -0.02724 13 4 C 1S -0.22643 -0.04018 -0.13051 0.27366 -0.19909 14 1PX 0.03162 0.01985 0.01666 0.02371 -0.07303 15 1PY 0.16125 -0.00342 0.08826 -0.18278 -0.22223 16 1PZ 0.09486 -0.00558 0.01034 -0.01482 -0.21605 17 5 H 1S 0.10205 -0.01396 0.07701 -0.17631 -0.13886 18 6 H 1S -0.10202 -0.01393 -0.07697 0.17634 -0.13886 19 7 C 1S 0.08303 0.24793 -0.34472 -0.06172 -0.04218 20 1PX -0.05077 -0.12911 -0.02469 -0.01351 -0.06122 21 1PY 0.05959 -0.21362 -0.23463 -0.04150 0.08073 22 1PZ 0.00336 -0.09964 0.04237 -0.01749 0.03664 23 8 H 1S 0.07476 0.10068 -0.25990 -0.02607 0.01398 24 9 C 1S -0.08345 0.24793 0.34477 0.06170 -0.04207 25 1PX 0.05073 -0.12912 0.02465 0.01350 -0.06118 26 1PY 0.05949 0.21366 -0.23459 -0.04153 -0.08082 27 1PZ -0.00328 -0.09955 -0.04243 0.01746 0.03658 28 10 H 1S -0.07495 0.10068 0.25991 0.02608 0.01409 29 11 H 1S -0.21564 -0.00745 -0.02314 0.02651 0.25166 30 12 H 1S 0.21565 -0.00749 0.02304 -0.02654 0.25165 31 13 C 1S -0.24934 -0.05801 -0.00987 -0.35332 -0.14473 32 1PX -0.06396 0.03202 0.00616 0.02917 0.16661 33 1PY 0.14717 -0.00952 0.00651 0.19064 -0.15116 34 1PZ -0.05245 -0.01771 -0.03334 0.03595 0.11406 35 14 H 1S -0.11793 -0.01046 0.01818 -0.21517 -0.09227 36 15 H 1S -0.11723 -0.04286 -0.01533 -0.19980 -0.09838 37 16 C 1S 0.24944 -0.05802 0.00992 0.35334 -0.14470 38 1PX 0.06397 0.03203 -0.00621 -0.02913 0.16663 39 1PY 0.14713 0.00950 0.00645 0.19064 0.15114 40 1PZ 0.05248 -0.01773 0.03331 -0.03597 0.11409 41 17 H 1S 0.11795 -0.01045 -0.01816 0.21519 -0.09225 42 18 H 1S 0.11728 -0.04287 0.01536 0.19982 -0.09836 43 19 O 1S -0.09226 -0.37006 0.11791 0.03481 0.03689 44 1PX -0.05358 0.09854 0.30255 0.08129 0.01443 45 1PY 0.02194 -0.16919 -0.06449 -0.01491 0.03686 46 1PZ -0.02380 0.07994 0.23235 0.04221 0.03679 47 20 O 1S 0.09230 -0.37002 -0.11796 -0.03476 0.03686 48 1PX 0.05383 0.09855 -0.30256 -0.08127 0.01430 49 1PY 0.02200 0.16917 -0.06437 -0.01491 -0.03690 50 1PZ 0.02401 0.08001 -0.23238 -0.04223 0.03668 51 21 C 1S 0.00026 0.44577 0.00001 -0.00001 0.03931 52 1PX 0.00003 0.09703 0.00001 0.00000 0.02293 53 1PY -0.06681 -0.00003 0.28198 0.06826 0.00006 54 1PZ 0.00001 0.08246 0.00005 0.00000 0.01775 55 22 H 1S 0.00012 0.23521 0.00001 -0.00001 0.01923 56 23 H 1S 0.00012 0.23733 0.00001 0.00000 0.02863 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 1 1 C 1S 0.05638 -0.00352 -0.03820 0.21859 -0.01546 2 1PX 0.08939 0.15545 -0.01924 0.04436 -0.08017 3 1PY 0.03110 0.11680 -0.17268 0.12278 0.05493 4 1PZ 0.16900 0.13710 -0.17110 0.14089 -0.04029 5 2 C 1S -0.01961 0.00391 -0.05529 -0.21925 -0.01732 6 1PX 0.04723 0.08962 0.03973 -0.04692 -0.05521 7 1PY 0.14471 0.18802 -0.24657 -0.16946 -0.00425 8 1PZ -0.05185 -0.04190 -0.07115 0.13965 0.12710 9 3 C 1S -0.01961 0.00392 -0.05531 0.21927 -0.01722 10 1PX 0.04719 0.08959 0.03973 0.04694 -0.05516 11 1PY -0.14469 -0.18805 0.24658 -0.16944 0.00423 12 1PZ -0.05189 -0.04194 -0.07108 -0.13972 0.12705 13 4 C 1S 0.05637 -0.00351 -0.03817 -0.21857 -0.01553 14 1PX 0.08939 0.15545 -0.01923 -0.04433 -0.08020 15 1PY -0.03113 -0.11685 0.17269 0.12282 -0.05487 16 1PZ 0.16898 0.13709 -0.17105 -0.14089 -0.04038 17 5 H 1S 0.14207 0.14867 -0.16092 0.23332 -0.03038 18 6 H 1S 0.14206 0.14868 -0.16089 -0.23332 -0.03047 19 7 C 1S 0.06104 -0.01202 0.03056 -0.04218 0.04326 20 1PX -0.09790 -0.01024 -0.16208 0.12391 0.17890 21 1PY 0.25566 0.00596 0.10665 -0.03087 0.14731 22 1PZ -0.21776 0.18949 0.04914 0.05837 0.02767 23 8 H 1S 0.25943 -0.07175 0.07367 -0.09676 0.02679 24 9 C 1S 0.06104 -0.01203 0.03055 0.04215 0.04334 25 1PX -0.09794 -0.01025 -0.16213 -0.12398 0.17875 26 1PY -0.25560 -0.00602 -0.10669 -0.03075 -0.14737 27 1PZ -0.21783 0.18947 0.04906 -0.05842 0.02754 28 10 H 1S 0.25944 -0.07171 0.07375 0.09677 0.02690 29 11 H 1S 0.09546 0.13327 -0.17543 0.23893 -0.02348 30 12 H 1S 0.09547 0.13324 -0.17543 -0.23891 -0.02353 31 13 C 1S -0.00590 0.01752 -0.00521 -0.17286 0.00359 32 1PX -0.00578 -0.06966 0.17210 0.17841 -0.25747 33 1PY -0.06730 -0.07303 0.13838 0.06651 0.01845 34 1PZ -0.14642 -0.15187 -0.00250 0.06934 0.26321 35 14 H 1S 0.11126 0.11454 -0.02555 -0.13287 -0.18418 36 15 H 1S -0.01658 0.03092 -0.13470 -0.18366 0.21544 37 16 C 1S -0.00593 0.01753 -0.00522 0.17285 0.00368 38 1PX -0.00575 -0.06965 0.17210 -0.17824 -0.25761 39 1PY 0.06729 0.07305 -0.13843 0.06654 -0.01834 40 1PZ -0.14642 -0.15186 -0.00251 -0.06951 0.26318 41 17 H 1S 0.11124 0.11452 -0.02553 0.13296 -0.18415 42 18 H 1S -0.01658 0.03095 -0.13474 0.18354 0.21554 43 19 O 1S 0.14881 -0.06999 0.10818 0.02491 -0.07298 44 1PX 0.08782 -0.24896 -0.10152 -0.14140 -0.24233 45 1PY 0.26458 -0.04492 0.20130 0.04048 0.08590 46 1PZ -0.05527 0.19882 0.18920 -0.12614 -0.14521 47 20 O 1S 0.14882 -0.06999 0.10819 -0.02486 -0.07302 48 1PX 0.08781 -0.24896 -0.10149 0.14152 -0.24217 49 1PY -0.26458 0.04488 -0.20137 0.04046 -0.08577 50 1PZ -0.05534 0.19883 0.18918 0.12623 -0.14512 51 21 C 1S 0.09629 0.00948 0.03684 -0.00004 0.12411 52 1PX 0.26676 -0.28871 -0.05815 -0.00005 0.19095 53 1PY -0.00002 -0.00005 -0.00007 -0.16701 -0.00015 54 1PZ 0.09171 0.34009 0.35271 -0.00009 0.27747 55 22 H 1S 0.09472 0.25505 0.25131 -0.00006 0.23567 56 23 H 1S 0.19928 -0.24038 -0.08241 -0.00004 0.13928 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 1 1 C 1S 0.09959 0.00548 0.00215 -0.02643 -0.04428 2 1PX 0.06430 0.04405 0.01799 0.14576 0.11403 3 1PY 0.05485 -0.05100 0.29073 0.02171 0.18250 4 1PZ 0.09877 -0.07297 -0.24681 0.25063 0.18455 5 2 C 1S -0.12094 0.01418 -0.01830 -0.07816 0.01471 6 1PX 0.05744 0.08518 0.27315 0.11091 -0.04596 7 1PY -0.06463 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48 1PX 0.00000 0.00000 1.45281 49 1PY 0.00000 0.00000 0.00000 1.40152 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.71427 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12671 52 1PX 0.00000 0.96820 53 1PY 0.00000 0.00000 0.68783 54 1PZ 0.00000 0.00000 0.00000 1.00382 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87367 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87190 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05085 3 1PY 1.00039 4 1PZ 1.01974 5 2 C 1S 1.12079 6 1PX 0.95946 7 1PY 1.04872 8 1PZ 0.96765 9 3 C 1S 1.12079 10 1PX 0.95951 11 1PY 1.04873 12 1PZ 0.96769 13 4 C 1S 1.10352 14 1PX 1.05080 15 1PY 1.00040 16 1PZ 1.01972 17 5 H 1S 0.85669 18 6 H 1S 0.85669 19 7 C 1S 1.12966 20 1PX 0.88917 21 1PY 0.97598 22 1PZ 0.99904 23 8 H 1S 0.82534 24 9 C 1S 1.12964 25 1PX 0.88919 26 1PY 0.97597 27 1PZ 0.99908 28 10 H 1S 0.82532 29 11 H 1S 0.86794 30 12 H 1S 0.86794 31 13 C 1S 1.08631 32 1PX 1.07750 33 1PY 1.00092 34 1PZ 1.09981 35 14 H 1S 0.87074 36 15 H 1S 0.85782 37 16 C 1S 1.08632 38 1PX 1.07751 39 1PY 1.00094 40 1PZ 1.09980 41 17 H 1S 0.87074 42 18 H 1S 0.85782 43 19 O 1S 1.85724 44 1PX 1.45279 45 1PY 1.40148 46 1PZ 1.71438 47 20 O 1S 1.85724 48 1PX 1.45281 49 1PY 1.40152 50 1PZ 1.71427 51 21 C 1S 1.12671 52 1PX 0.96820 53 1PY 0.68783 54 1PZ 1.00382 55 22 H 1S 0.87367 56 23 H 1S 0.87190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174503 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096613 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096709 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174433 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856685 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856691 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993851 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825335 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993882 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825320 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867938 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867944 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264543 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870738 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857821 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264564 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870736 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857823 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425897 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425845 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786553 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873672 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871903 Mulliken charges: 1 1 C -0.174503 2 C -0.096613 3 C -0.096709 4 C -0.174433 5 H 0.143315 6 H 0.143309 7 C 0.006149 8 H 0.174665 9 C 0.006118 10 H 0.174680 11 H 0.132062 12 H 0.132056 13 C -0.264543 14 H 0.129262 15 H 0.142179 16 C -0.264564 17 H 0.129264 18 H 0.142177 19 O -0.425897 20 O -0.425845 21 C 0.213447 22 H 0.126328 23 H 0.128097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031189 2 C 0.035443 3 C 0.035353 4 C -0.031124 7 C 0.180814 9 C 0.180799 13 C 0.006898 16 C 0.006877 19 O -0.425897 20 O -0.425845 21 C 0.467871 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0000 Z= -0.8204 Tot= 1.4154 N-N= 3.821422293236D+02 E-N=-6.880769989265D+02 KE=-3.752893529995D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165563 -1.023686 2 O -1.086769 -1.118408 3 O -1.057418 -0.868343 4 O -0.964276 -0.969613 5 O -0.953676 -0.967477 6 O -0.944926 -0.984038 7 O -0.867810 -0.803185 8 O -0.801065 -0.736000 9 O -0.787718 -0.817653 10 O -0.765503 -0.794924 11 O -0.658267 -0.633345 12 O -0.634237 -0.606765 13 O -0.621558 -0.602767 14 O -0.602478 -0.640957 15 O -0.583670 -0.555583 16 O -0.567808 -0.543473 17 O -0.552639 -0.507343 18 O -0.528807 -0.499504 19 O -0.502933 -0.527584 20 O -0.499279 -0.493994 21 O -0.493850 -0.487800 22 O -0.486210 -0.342748 23 O -0.463799 -0.415818 24 O -0.461719 -0.470802 25 O -0.443940 -0.403939 26 O -0.429387 -0.448087 27 O -0.423917 -0.445394 28 O -0.388793 -0.382056 29 O -0.308446 -0.370857 30 O -0.298954 -0.302324 31 V 0.016326 -0.300421 32 V 0.017882 -0.285183 33 V 0.061143 -0.190744 34 V 0.083466 -0.151132 35 V 0.089342 -0.257396 36 V 0.113459 -0.133734 37 V 0.143963 -0.214548 38 V 0.148814 -0.227470 39 V 0.162428 -0.159852 40 V 0.168108 -0.154104 41 V 0.173744 -0.219009 42 V 0.184888 -0.270748 43 V 0.185583 -0.196646 44 V 0.188629 -0.267247 45 V 0.192293 -0.245692 46 V 0.199761 -0.226000 47 V 0.207498 -0.259822 48 V 0.208362 -0.240236 49 V 0.212162 -0.257048 50 V 0.217983 -0.270278 51 V 0.219138 -0.261652 52 V 0.227081 -0.263243 53 V 0.230031 -0.261824 54 V 0.236028 -0.243489 55 V 0.239533 -0.246722 56 V 0.241072 -0.215541 Total kinetic energy from orbitals=-3.752893529995D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C9H12O2|ZZY15|22-Feb-2018| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integr al=grid=ultrafine pop=full||Title Card Required||0,1|C,0.6980728765,-0 .71065307,1.4115957483|C,1.0209274395,-1.3538826875,0.2243494952|C,1.0 088852016,1.3594228209,0.2428471739|C,0.691763023,0.6972523425,1.42116 54818|H,0.2885801827,-1.2636329279,2.2518069961|H,0.2773287618,1.23506 40253,2.2687699493|C,-0.666771727,-0.6967833052,-0.9190626973|H,-0.380 7318508,-1.4051065424,-1.6729218816|C,-0.673169534,0.702521595,-0.9097 174945|H,-0.3932456656,1.4235438011,-1.6537552711|H,0.8438459224,2.432 67405,0.1574549749|H,0.8656164378,-2.4273442793,0.1244780959|C,2.04813 45388,0.7849616233,-0.6900707849|H,1.9220602525,1.1771763075,-1.716143 2155|H,3.0417849871,1.1526630115,-0.3547780601|C,2.0549254159,-0.75754 87132,-0.700665157|H,1.9320861215,-1.1367195644,-1.7320214466|H,3.0518 383604,-1.1210712992,-0.3705562385|O,-1.7467322647,-1.1714498422,-0.14 40712749|O,-1.7572400997,1.1569806727,-0.1284218013|C,-2.3712722045,-0 .0141313466,0.4739485732|H,-2.1401792974,-0.0202963742,1.5471917994|H, -3.4348738777,-0.017125298,0.2047180354||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-0.0061538|RMSD=8.779e-009|RMSF=3.298e-006|Dipole=0.4335941,0 .0043579,-0.3493752|PG=C01 [X(C9H12O2)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:56:24 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6980728765,-0.71065307,1.4115957483 C,0,1.0209274395,-1.3538826875,0.2243494952 C,0,1.0088852016,1.3594228209,0.2428471739 C,0,0.691763023,0.6972523425,1.4211654818 H,0,0.2885801827,-1.2636329279,2.2518069961 H,0,0.2773287618,1.2350640253,2.2687699493 C,0,-0.666771727,-0.6967833052,-0.9190626973 H,0,-0.3807318508,-1.4051065424,-1.6729218816 C,0,-0.673169534,0.702521595,-0.9097174945 H,0,-0.3932456656,1.4235438011,-1.6537552711 H,0,0.8438459224,2.43267405,0.1574549749 H,0,0.8656164378,-2.4273442793,0.1244780959 C,0,2.0481345388,0.7849616233,-0.6900707849 H,0,1.9220602525,1.1771763075,-1.7161432155 H,0,3.0417849871,1.1526630115,-0.3547780601 C,0,2.0549254159,-0.7575487132,-0.700665157 H,0,1.9320861215,-1.1367195644,-1.7320214466 H,0,3.0518383604,-1.1210712992,-0.3705562385 O,0,-1.7467322647,-1.1714498422,-0.1440712749 O,0,-1.7572400997,1.1569806727,-0.1284218013 C,0,-2.3712722045,-0.0141313466,0.4739485732 H,0,-2.1401792974,-0.0202963742,1.5471917994 H,0,-3.4348738777,-0.017125298,0.2047180354 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1418 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1422 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0732 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0435 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8888 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1468 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5355 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1223 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.006 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1085 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2429 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5087 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5289 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1251 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.0062 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.1054 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2403 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5108 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0437 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1466 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8893 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8505 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8676 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9238 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7494 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5707 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2152 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8565 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.833 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9183 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7576 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.219 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.578 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0934 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6429 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8099 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3415 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4164 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2083 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.809 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0927 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6446 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4159 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2091 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3412 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1303 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1295 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4977 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7138 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.0666 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.7133 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0669 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3549 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1039 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0637 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4308 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9292 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0306 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5361 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.006 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1141 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.1235 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0035 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2672 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2599 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6691 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2498 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.2774 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3484 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.4874 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9855 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.9145 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.708 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.3059 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8436 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1252 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4726 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.3231 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.7046 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.1067 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7438 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.102 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9335 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0548 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0192 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4256 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5388 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2553 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.273 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6713 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2732 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2551 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3467 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.9886 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4832 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9151 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3167 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.833 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7169 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.4927 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.343 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.1071 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.0823 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.7681 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.682 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.003 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5506 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0067 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5886 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.035 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4077 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 110.0106 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.4358 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0069 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.3984 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1795 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5356 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.3958 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5246 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.2019 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0069 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.9602 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6593 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.976 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0089 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3715 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.6433 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.3896 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0091 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7499 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -108.2259 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 124.6517 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7457 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 108.2304 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -124.6473 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 0.698073 -0.710653 1.411596 2 6 0 1.020927 -1.353883 0.224349 3 6 0 1.008885 1.359423 0.242847 4 6 0 0.691763 0.697252 1.421165 5 1 0 0.288580 -1.263633 2.251807 6 1 0 0.277329 1.235064 2.268770 7 6 0 -0.666772 -0.696783 -0.919063 8 1 0 -0.380732 -1.405107 -1.672922 9 6 0 -0.673170 0.702522 -0.909717 10 1 0 -0.393246 1.423544 -1.653755 11 1 0 0.843846 2.432674 0.157455 12 1 0 0.865616 -2.427344 0.124478 13 6 0 2.048135 0.784962 -0.690071 14 1 0 1.922060 1.177176 -1.716143 15 1 0 3.041785 1.152663 -0.354778 16 6 0 2.054925 -0.757549 -0.700665 17 1 0 1.932086 -1.136720 -1.732021 18 1 0 3.051838 -1.121071 -0.370556 19 8 0 -1.746732 -1.171450 -0.144071 20 8 0 -1.757240 1.156981 -0.128422 21 6 0 -2.371272 -0.014131 0.473949 22 1 0 -2.140179 -0.020296 1.547192 23 1 0 -3.434874 -0.017125 0.204718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388356 0.000000 3 C 2.397455 2.713395 0.000000 4 C 1.407952 2.397472 1.388334 0.000000 5 H 1.086014 2.157559 3.381594 2.167393 0.000000 6 H 2.167392 3.381603 2.157546 1.086016 2.498780 7 C 2.700919 2.141845 2.895832 3.043948 3.359826 8 H 3.340709 2.359430 3.639207 3.891469 3.983904 9 C 3.043988 2.895664 2.142249 2.701126 3.845252 10 H 3.891291 3.638854 2.359488 3.340641 4.789491 11 H 3.387421 3.791285 1.089219 2.152158 4.284544 12 H 2.152155 1.089227 3.791325 3.387437 2.492533 13 C 2.911448 2.542828 1.510093 2.510927 3.993422 14 H 3.852894 3.314183 2.169043 3.403919 4.936642 15 H 3.476350 3.271395 2.128987 2.980600 4.495877 16 C 2.510955 1.510105 2.542830 2.911498 3.477526 17 H 3.403917 2.169045 3.314081 3.852849 4.311393 18 H 2.980725 2.129017 3.271509 3.476568 3.812179 19 O 2.934196 2.798027 3.761443 3.447938 3.145032 20 O 3.447937 3.761263 2.798262 2.934312 3.963615 21 C 3.284083 3.655715 3.655889 3.284124 3.434654 22 H 2.924150 3.677086 3.677166 2.924150 2.818021 23 H 4.361053 4.652039 4.652240 4.361102 4.428145 6 7 8 9 10 6 H 0.000000 7 C 3.845210 0.000000 8 H 4.789622 1.073240 0.000000 9 C 3.360034 1.399351 2.260552 0.000000 10 H 3.983892 2.260614 2.828743 1.073230 0.000000 11 H 2.492561 3.637906 4.424752 2.536458 2.414378 12 H 4.284543 2.536145 2.414332 3.637785 4.424498 13 C 3.477511 3.101406 3.414936 2.731398 2.701261 14 H 4.311383 3.293799 3.460188 2.758775 2.329212 15 H 3.812088 4.182375 4.471388 3.783051 3.682411 16 C 3.993482 2.731122 2.701304 3.101292 3.414541 17 H 4.936589 2.758352 2.329088 3.293380 3.459515 18 H 4.496145 3.782716 3.682305 4.182328 4.471048 19 O 3.963576 1.411465 2.063477 2.291401 3.293184 20 O 3.145170 2.291435 3.293106 1.411441 2.063536 21 C 3.434670 2.304738 3.241314 2.304707 3.241392 22 H 2.817969 2.951436 3.922051 2.951438 3.922055 23 H 4.428175 3.063855 3.844451 3.063800 3.844600 11 12 13 14 15 11 H 0.000000 12 H 4.860179 0.000000 13 C 2.209879 3.518629 0.000000 14 H 2.499838 4.182885 1.105691 0.000000 15 H 2.594561 4.216853 1.111291 1.762867 0.000000 16 C 3.518608 2.209872 1.542562 2.189066 2.177714 17 H 4.182698 2.499932 2.189061 2.313972 2.893009 18 H 4.217005 2.594412 2.177722 2.892913 2.273811 19 O 4.448789 2.910972 4.304262 4.631144 5.326894 20 O 2.911145 4.448676 3.864547 4.007308 4.804362 21 C 4.052655 4.052552 4.639466 4.964717 5.599052 22 H 4.105221 4.105216 4.816197 5.346502 5.643233 23 H 4.930638 4.930498 5.613143 5.814878 6.605191 16 17 18 19 20 16 C 0.000000 17 H 1.105692 0.000000 18 H 1.111286 1.762861 0.000000 19 O 3.864416 4.007056 4.804177 0.000000 20 O 4.304125 4.630737 5.326855 2.328507 0.000000 21 C 4.639355 4.964413 5.598985 1.453060 1.453062 22 H 4.816150 5.346306 5.643271 2.083345 2.083340 23 H 5.613006 5.814526 6.605079 2.074594 2.074599 21 22 23 21 C 0.000000 22 H 1.097858 0.000000 23 H 1.097152 1.865068 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600257 0.703830 1.452578 2 6 0 -0.990453 1.356667 0.291077 3 6 0 -0.990718 -1.356728 0.290929 4 6 0 -0.600335 -0.704122 1.452469 5 1 0 -0.138458 1.249157 2.270372 6 1 0 -0.138545 -1.249623 2.270154 7 6 0 0.622478 0.699805 -0.955712 8 1 0 0.295305 1.414585 -1.686391 9 6 0 0.622517 -0.699546 -0.955994 10 1 0 0.294982 -1.414157 -1.686661 11 1 0 -0.836388 -2.430104 0.188726 12 1 0 -0.836105 2.430075 0.189160 13 6 0 -2.081123 -0.771160 -0.574235 14 1 0 -2.018660 -1.156876 -1.608582 15 1 0 -3.054713 -1.136652 -0.182439 16 6 0 -2.080922 0.771401 -0.574232 17 1 0 -2.018197 1.157096 -1.608573 18 1 0 -3.054470 1.137159 -0.182593 19 8 0 1.749241 1.164231 -0.243710 20 8 0 1.749174 -1.164276 -0.244072 21 6 0 2.403951 -0.000130 0.328134 22 1 0 2.237579 -0.000299 1.413313 23 1 0 3.449522 -0.000104 -0.004317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533388 1.0814463 0.9943000 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.134322008291 1.330046441962 2.744975314040 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.871685564904 2.563728829080 0.550056550342 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.872185630818 -2.563845113866 0.549775353919 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.134469150889 -1.330597375324 2.744768678924 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.261647614672 2.360564104727 4.290381164137 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.261811291423 -2.361445480574 4.289968743886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.176312891769 1.322439800020 -1.806034547563 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 0.558046335266 2.673179068831 -3.186817134952 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 24 - 27 1.176386469622 -1.321949790939 -1.806567503348 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.557435613183 -2.672370362164 -3.187327204056 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -1.580544824030 -4.592230837964 0.356640244220 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.580010069589 4.592176314272 0.357460510718 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -3.932752254582 -1.457281765000 -1.085146776801 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 35 - 35 -3.814714658102 -2.186178791033 -3.039779152526 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -5.772571568056 -2.147960829248 -0.344759287941 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 -3.932372878199 1.457737303138 -1.085141171365 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -3.813840216756 2.186594613635 -3.039762148365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -5.772112299535 2.148919733292 -0.345050881844 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.305587095104 2.200077205466 -0.460544453077 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 3.305460329153 -2.200162916766 -0.461228644339 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 4.542809331899 -0.000244921718 0.620082967889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 4.228411226801 -0.000564924038 2.670773843757 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 6.518652739214 -0.000197363454 -0.008157113931 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1422293236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911065. 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(RPM6) = -0.615377382780E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.99D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.60D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=1.78D-08 Max=2.19D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.50D-09 Max=4.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38879 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95368 1 1 C 1S 0.07833 0.31889 0.02252 0.34725 -0.26103 2 1PX 0.00693 -0.04182 0.00277 0.00625 -0.03270 3 1PY -0.01518 -0.05626 0.01638 -0.08252 0.06026 4 1PZ -0.03269 -0.10651 -0.01276 0.00629 -0.00107 5 2 C 1S 0.07848 0.34278 0.04735 0.07178 -0.02319 6 1PX 0.01942 -0.03424 0.01570 0.03920 -0.12762 7 1PY -0.02806 -0.10654 0.00221 -0.03783 0.01319 8 1PZ -0.00058 0.01493 -0.00397 0.14890 -0.11338 9 3 C 1S 0.07846 0.34275 -0.04743 0.07214 -0.02288 10 1PX 0.01941 -0.03422 -0.01567 0.03922 -0.12764 11 1PY 0.02805 0.10655 0.00218 0.03779 -0.01316 12 1PZ -0.00057 0.01495 0.00397 0.14890 -0.11338 13 4 C 1S 0.07832 0.31889 -0.02259 0.34742 -0.26088 14 1PX 0.00693 -0.04182 -0.00275 0.00624 -0.03272 15 1PY 0.01519 0.05628 0.01636 0.08239 -0.06036 16 1PZ -0.03269 -0.10649 0.01278 0.00623 -0.00115 17 5 H 1S 0.02534 0.09111 0.01098 0.14476 -0.11115 18 6 H 1S 0.02534 0.09111 -0.01100 0.14483 -0.11109 19 7 C 1S 0.29772 0.08232 0.15948 -0.34011 -0.26045 20 1PX 0.13707 -0.09794 0.12180 0.00285 -0.00099 21 1PY -0.07177 -0.01740 0.11264 0.07170 0.05841 22 1PZ 0.09572 -0.00356 0.07639 0.05884 0.00782 23 8 H 1S 0.07465 0.05563 0.06661 -0.15765 -0.09796 24 9 C 1S 0.29773 0.08225 -0.15944 -0.34006 -0.26040 25 1PX 0.13709 -0.09795 -0.12176 0.00283 -0.00101 26 1PY 0.07172 0.01745 0.11270 -0.07176 -0.05845 27 1PZ 0.09577 -0.00358 -0.07637 0.05879 0.00779 28 10 H 1S 0.07465 0.05561 -0.06660 -0.15759 -0.09790 29 11 H 1S 0.02763 0.10992 -0.02650 0.00909 -0.00923 30 12 H 1S 0.02763 0.10994 0.02648 0.00893 -0.00938 31 13 C 1S 0.05196 0.35854 -0.01642 -0.16220 0.36142 32 1PX 0.01963 0.06177 -0.00807 0.01091 -0.05262 33 1PY 0.00818 0.05601 0.01025 -0.02752 0.06882 34 1PZ 0.00952 0.05334 -0.00312 0.05530 -0.03077 35 14 H 1S 0.02106 0.13601 -0.00919 -0.09980 0.16261 36 15 H 1S 0.01688 0.13861 -0.00630 -0.06360 0.16937 37 16 C 1S 0.05196 0.35855 0.01631 -0.16240 0.36125 38 1PX 0.01963 0.06176 0.00806 0.01086 -0.05269 39 1PY -0.00819 -0.05602 0.01026 0.02740 -0.06891 40 1PZ 0.00953 0.05334 0.00311 0.05526 -0.03081 41 17 H 1S 0.02106 0.13602 0.00915 -0.09990 0.16252 42 18 H 1S 0.01688 0.13861 0.00626 -0.06369 0.16929 43 19 O 1S 0.46976 -0.14647 0.62346 0.04737 0.07257 44 1PX -0.06624 -0.03278 -0.06257 0.16027 0.15767 45 1PY -0.21021 0.05234 -0.08801 -0.04664 -0.05146 46 1PZ -0.02417 -0.00930 -0.02666 0.13809 0.10541 47 20 O 1S 0.46983 -0.14663 -0.62340 0.04729 0.07248 48 1PX -0.06623 -0.03276 0.06256 0.16024 0.15763 49 1PY 0.21023 -0.05236 -0.08798 0.04657 0.05139 50 1PZ -0.02411 -0.00930 0.02664 0.13810 0.10541 51 21 C 1S 0.32743 -0.12254 0.00004 0.32578 0.30501 52 1PX -0.15187 0.02441 -0.00001 0.02602 0.03262 53 1PY 0.00001 0.00002 0.24858 0.00002 0.00003 54 1PZ -0.11810 0.03799 0.00003 0.03216 0.00050 55 22 H 1S 0.10656 -0.03309 0.00001 0.16311 0.12539 56 23 H 1S 0.09841 -0.04773 0.00001 0.15050 0.14913 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S 0.22650 -0.04023 0.13060 -0.27363 -0.19910 2 1PX -0.03160 0.01985 -0.01663 -0.02372 -0.07300 3 1PY 0.16125 0.00337 0.08818 -0.18280 0.22227 4 1PZ -0.09483 -0.00557 -0.01026 0.01482 -0.21602 5 2 C 1S 0.45041 -0.01737 0.08673 -0.05584 0.36695 6 1PX -0.02347 0.03109 -0.02983 -0.18350 0.01677 7 1PY 0.01793 -0.00425 -0.00685 0.00339 0.13521 8 1PZ 0.01945 -0.02973 0.10400 -0.23221 -0.02721 9 3 C 1S -0.45037 -0.01731 -0.08686 0.05579 0.36694 10 1PX 0.02342 0.03108 0.02979 0.18351 0.01679 11 1PY 0.01793 0.00423 -0.00678 0.00334 -0.13521 12 1PZ -0.01942 -0.02970 -0.10397 0.23221 -0.02724 13 4 C 1S -0.22643 -0.04018 -0.13051 0.27366 -0.19909 14 1PX 0.03162 0.01985 0.01666 0.02371 -0.07303 15 1PY 0.16125 -0.00342 0.08826 -0.18278 -0.22223 16 1PZ 0.09486 -0.00558 0.01034 -0.01482 -0.21605 17 5 H 1S 0.10205 -0.01396 0.07701 -0.17631 -0.13886 18 6 H 1S -0.10202 -0.01393 -0.07697 0.17634 -0.13886 19 7 C 1S 0.08303 0.24793 -0.34472 -0.06172 -0.04218 20 1PX -0.05077 -0.12911 -0.02469 -0.01351 -0.06122 21 1PY 0.05959 -0.21362 -0.23463 -0.04150 0.08073 22 1PZ 0.00336 -0.09964 0.04237 -0.01749 0.03664 23 8 H 1S 0.07476 0.10068 -0.25990 -0.02607 0.01398 24 9 C 1S -0.08345 0.24793 0.34477 0.06170 -0.04207 25 1PX 0.05073 -0.12912 0.02465 0.01350 -0.06118 26 1PY 0.05949 0.21366 -0.23459 -0.04153 -0.08082 27 1PZ -0.00328 -0.09955 -0.04243 0.01746 0.03658 28 10 H 1S -0.07495 0.10068 0.25991 0.02608 0.01409 29 11 H 1S -0.21564 -0.00745 -0.02314 0.02651 0.25166 30 12 H 1S 0.21565 -0.00749 0.02304 -0.02654 0.25165 31 13 C 1S -0.24934 -0.05801 -0.00987 -0.35332 -0.14473 32 1PX -0.06396 0.03202 0.00616 0.02917 0.16661 33 1PY 0.14717 -0.00952 0.00651 0.19064 -0.15116 34 1PZ -0.05245 -0.01771 -0.03334 0.03595 0.11406 35 14 H 1S -0.11793 -0.01046 0.01818 -0.21517 -0.09227 36 15 H 1S -0.11723 -0.04286 -0.01533 -0.19980 -0.09838 37 16 C 1S 0.24944 -0.05802 0.00992 0.35334 -0.14470 38 1PX 0.06397 0.03203 -0.00621 -0.02913 0.16663 39 1PY 0.14713 0.00950 0.00645 0.19064 0.15114 40 1PZ 0.05248 -0.01773 0.03331 -0.03597 0.11409 41 17 H 1S 0.11795 -0.01045 -0.01816 0.21519 -0.09225 42 18 H 1S 0.11728 -0.04287 0.01536 0.19982 -0.09836 43 19 O 1S -0.09226 -0.37006 0.11791 0.03481 0.03689 44 1PX -0.05358 0.09854 0.30255 0.08129 0.01443 45 1PY 0.02194 -0.16919 -0.06449 -0.01491 0.03686 46 1PZ -0.02380 0.07994 0.23235 0.04221 0.03679 47 20 O 1S 0.09230 -0.37002 -0.11796 -0.03476 0.03686 48 1PX 0.05383 0.09855 -0.30256 -0.08127 0.01430 49 1PY 0.02200 0.16917 -0.06437 -0.01491 -0.03690 50 1PZ 0.02401 0.08001 -0.23238 -0.04223 0.03668 51 21 C 1S 0.00026 0.44577 0.00001 -0.00001 0.03931 52 1PX 0.00003 0.09703 0.00001 0.00000 0.02293 53 1PY -0.06681 -0.00003 0.28198 0.06826 0.00006 54 1PZ 0.00001 0.08246 0.00005 0.00000 0.01775 55 22 H 1S 0.00012 0.23521 0.00001 -0.00001 0.01923 56 23 H 1S 0.00012 0.23733 0.00001 0.00000 0.02863 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 1 1 C 1S 0.05638 -0.00352 -0.03820 0.21859 -0.01546 2 1PX 0.08939 0.15545 -0.01924 0.04436 -0.08017 3 1PY 0.03110 0.11680 -0.17268 0.12278 0.05493 4 1PZ 0.16900 0.13710 -0.17110 0.14089 -0.04029 5 2 C 1S -0.01961 0.00391 -0.05529 -0.21925 -0.01732 6 1PX 0.04723 0.08962 0.03973 -0.04692 -0.05521 7 1PY 0.14471 0.18802 -0.24657 -0.16946 -0.00425 8 1PZ -0.05185 -0.04190 -0.07115 0.13965 0.12710 9 3 C 1S -0.01961 0.00392 -0.05531 0.21927 -0.01722 10 1PX 0.04719 0.08959 0.03973 0.04694 -0.05516 11 1PY -0.14469 -0.18805 0.24658 -0.16944 0.00423 12 1PZ -0.05189 -0.04194 -0.07108 -0.13972 0.12705 13 4 C 1S 0.05637 -0.00351 -0.03817 -0.21857 -0.01553 14 1PX 0.08939 0.15545 -0.01923 -0.04433 -0.08020 15 1PY -0.03113 -0.11685 0.17269 0.12282 -0.05487 16 1PZ 0.16898 0.13709 -0.17105 -0.14089 -0.04038 17 5 H 1S 0.14207 0.14867 -0.16092 0.23332 -0.03038 18 6 H 1S 0.14206 0.14868 -0.16089 -0.23332 -0.03047 19 7 C 1S 0.06104 -0.01202 0.03056 -0.04218 0.04326 20 1PX -0.09790 -0.01024 -0.16208 0.12391 0.17890 21 1PY 0.25566 0.00596 0.10665 -0.03087 0.14731 22 1PZ -0.21776 0.18949 0.04914 0.05837 0.02767 23 8 H 1S 0.25943 -0.07175 0.07367 -0.09676 0.02679 24 9 C 1S 0.06104 -0.01203 0.03055 0.04215 0.04334 25 1PX -0.09794 -0.01025 -0.16213 -0.12398 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0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08631 32 1PX 0.00000 1.07750 33 1PY 0.00000 0.00000 1.00092 34 1PZ 0.00000 0.00000 0.00000 1.09981 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.87074 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.85782 37 16 C 1S 0.00000 1.08632 38 1PX 0.00000 0.00000 1.07751 39 1PY 0.00000 0.00000 0.00000 1.00094 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.09980 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.87074 42 18 H 1S 0.00000 0.85782 43 19 O 1S 0.00000 0.00000 1.85724 44 1PX 0.00000 0.00000 0.00000 1.45279 45 1PY 0.00000 0.00000 0.00000 0.00000 1.40148 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.71438 47 20 O 1S 0.00000 1.85724 48 1PX 0.00000 0.00000 1.45281 49 1PY 0.00000 0.00000 0.00000 1.40152 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.71427 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12671 52 1PX 0.00000 0.96820 53 1PY 0.00000 0.00000 0.68783 54 1PZ 0.00000 0.00000 0.00000 1.00382 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87367 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87190 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05085 3 1PY 1.00039 4 1PZ 1.01974 5 2 C 1S 1.12079 6 1PX 0.95946 7 1PY 1.04872 8 1PZ 0.96765 9 3 C 1S 1.12079 10 1PX 0.95951 11 1PY 1.04873 12 1PZ 0.96769 13 4 C 1S 1.10352 14 1PX 1.05080 15 1PY 1.00040 16 1PZ 1.01972 17 5 H 1S 0.85669 18 6 H 1S 0.85669 19 7 C 1S 1.12966 20 1PX 0.88917 21 1PY 0.97598 22 1PZ 0.99904 23 8 H 1S 0.82534 24 9 C 1S 1.12964 25 1PX 0.88919 26 1PY 0.97597 27 1PZ 0.99908 28 10 H 1S 0.82532 29 11 H 1S 0.86794 30 12 H 1S 0.86794 31 13 C 1S 1.08631 32 1PX 1.07750 33 1PY 1.00092 34 1PZ 1.09981 35 14 H 1S 0.87074 36 15 H 1S 0.85782 37 16 C 1S 1.08632 38 1PX 1.07751 39 1PY 1.00094 40 1PZ 1.09980 41 17 H 1S 0.87074 42 18 H 1S 0.85782 43 19 O 1S 1.85724 44 1PX 1.45279 45 1PY 1.40148 46 1PZ 1.71438 47 20 O 1S 1.85724 48 1PX 1.45281 49 1PY 1.40152 50 1PZ 1.71427 51 21 C 1S 1.12671 52 1PX 0.96820 53 1PY 0.68783 54 1PZ 1.00382 55 22 H 1S 0.87367 56 23 H 1S 0.87190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174503 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096613 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096709 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174433 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856685 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856691 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993851 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825336 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993882 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.825320 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867938 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867944 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264543 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870738 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857821 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264564 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870736 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857823 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425897 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425845 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786553 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873672 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871903 Mulliken charges: 1 1 C -0.174503 2 C -0.096613 3 C -0.096709 4 C -0.174433 5 H 0.143315 6 H 0.143309 7 C 0.006149 8 H 0.174664 9 C 0.006118 10 H 0.174680 11 H 0.132062 12 H 0.132056 13 C -0.264543 14 H 0.129262 15 H 0.142179 16 C -0.264564 17 H 0.129264 18 H 0.142177 19 O -0.425897 20 O -0.425845 21 C 0.213447 22 H 0.126328 23 H 0.128097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031189 2 C 0.035443 3 C 0.035353 4 C -0.031124 7 C 0.180814 9 C 0.180799 13 C 0.006898 16 C 0.006877 19 O -0.425897 20 O -0.425845 21 C 0.467871 APT charges: 1 1 C -0.220669 2 C -0.033735 3 C -0.033857 4 C -0.220455 5 H 0.156517 6 H 0.156495 7 C 0.147471 8 H 0.159982 9 C 0.147663 10 H 0.159947 11 H 0.123978 12 H 0.124007 13 C -0.275287 14 H 0.120276 15 H 0.137795 16 C -0.275297 17 H 0.120270 18 H 0.137795 19 O -0.592401 20 O -0.592488 21 C 0.387579 22 H 0.060218 23 H 0.104251 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064152 2 C 0.090271 3 C 0.090121 4 C -0.063960 7 C 0.307453 9 C 0.307610 13 C -0.017216 16 C -0.017232 19 O -0.592401 20 O -0.592488 21 C 0.552048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0000 Z= -0.8204 Tot= 1.4154 N-N= 3.821422293236D+02 E-N=-6.880769989308D+02 KE=-3.752893529731D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165563 -1.023686 2 O -1.086769 -1.118408 3 O -1.057418 -0.868343 4 O -0.964276 -0.969613 5 O -0.953676 -0.967477 6 O -0.944926 -0.984038 7 O -0.867810 -0.803185 8 O -0.801065 -0.736000 9 O -0.787718 -0.817653 10 O -0.765503 -0.794924 11 O -0.658267 -0.633345 12 O -0.634237 -0.606765 13 O -0.621558 -0.602767 14 O -0.602478 -0.640957 15 O -0.583670 -0.555583 16 O -0.567808 -0.543473 17 O -0.552639 -0.507343 18 O -0.528807 -0.499504 19 O -0.502933 -0.527584 20 O -0.499279 -0.493994 21 O -0.493850 -0.487800 22 O -0.486210 -0.342748 23 O -0.463799 -0.415818 24 O -0.461719 -0.470802 25 O -0.443940 -0.403939 26 O -0.429387 -0.448087 27 O -0.423917 -0.445394 28 O -0.388793 -0.382056 29 O -0.308446 -0.370857 30 O -0.298954 -0.302324 31 V 0.016326 -0.300421 32 V 0.017882 -0.285183 33 V 0.061143 -0.190744 34 V 0.083466 -0.151132 35 V 0.089342 -0.257396 36 V 0.113459 -0.133734 37 V 0.143963 -0.214548 38 V 0.148814 -0.227470 39 V 0.162428 -0.159852 40 V 0.168108 -0.154104 41 V 0.173744 -0.219009 42 V 0.184888 -0.270748 43 V 0.185583 -0.196646 44 V 0.188629 -0.267247 45 V 0.192293 -0.245692 46 V 0.199761 -0.226000 47 V 0.207498 -0.259822 48 V 0.208362 -0.240236 49 V 0.212162 -0.257048 50 V 0.217983 -0.270278 51 V 0.219138 -0.261652 52 V 0.227081 -0.263243 53 V 0.230031 -0.261824 54 V 0.236028 -0.243489 55 V 0.239533 -0.246722 56 V 0.241072 -0.215541 Total kinetic energy from orbitals=-3.752893529731D+01 Exact polarizability: 83.326 0.000 86.561 -2.895 0.004 76.885 Approx polarizability: 57.127 -0.001 83.075 -0.858 0.007 68.594 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -935.9134 -2.5460 -1.6110 -0.0139 0.0391 0.6003 Low frequencies --- 3.1627 77.0733 127.2145 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3986952 6.6526111 9.7257742 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 -- -935.9134 77.0733 127.2145 Red. masses -- 6.6533 3.9369 4.6129 Frc consts -- 3.4337 0.0138 0.0440 IR Inten -- 0.6413 0.0853 0.2471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.06 -0.09 0.12 -0.01 0.05 -0.04 -0.05 2 6 -0.23 0.07 0.24 -0.16 0.06 -0.01 0.20 -0.10 -0.16 3 6 -0.23 -0.07 0.24 0.16 0.06 0.01 -0.20 -0.10 0.16 4 6 -0.03 -0.11 -0.06 0.09 0.12 0.01 -0.05 -0.04 0.05 5 1 0.20 -0.05 -0.08 -0.16 0.19 -0.01 0.05 -0.01 -0.08 6 1 0.20 0.05 -0.08 0.16 0.19 0.01 -0.05 -0.01 0.08 7 6 0.24 -0.13 -0.22 0.05 0.07 0.05 -0.04 0.12 0.08 8 1 -0.28 0.13 0.30 0.08 0.18 0.15 0.16 0.12 -0.03 9 6 0.24 0.13 -0.22 -0.05 0.07 -0.05 0.04 0.12 -0.08 10 1 -0.28 -0.13 0.30 -0.08 0.18 -0.15 -0.16 0.12 0.03 11 1 -0.03 -0.02 0.00 0.26 0.07 0.04 -0.18 -0.09 0.14 12 1 -0.03 0.02 0.00 -0.26 0.07 -0.04 0.18 -0.09 -0.14 13 6 0.01 0.00 0.00 0.03 -0.08 0.08 -0.13 -0.06 0.12 14 1 0.07 -0.01 0.01 -0.09 -0.18 0.11 -0.22 -0.23 0.17 15 1 -0.03 0.02 -0.06 0.09 -0.07 0.24 -0.17 0.16 0.20 16 6 0.01 0.00 0.00 -0.03 -0.08 -0.08 0.13 -0.06 -0.12 17 1 0.07 0.01 0.01 0.09 -0.18 -0.11 0.22 -0.23 -0.17 18 1 -0.03 -0.02 -0.06 -0.09 -0.07 -0.24 0.17 0.16 -0.20 19 8 0.00 0.01 0.01 0.03 -0.06 0.16 0.01 0.06 0.11 20 8 0.00 -0.01 0.01 -0.03 -0.06 -0.16 -0.01 0.06 -0.11 21 6 0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 23 1 0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 4 5 6 A A A Frequencies -- 158.6438 182.4388 203.9825 Red. masses -- 2.9488 2.2862 3.5201 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2257 0.0945 7.8001 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.06 0.05 0.07 -0.04 -0.13 0.00 0.12 2 6 0.05 0.00 -0.03 0.05 0.01 -0.08 0.01 0.00 0.07 3 6 0.05 0.00 -0.03 -0.05 0.01 0.08 0.01 0.00 0.07 4 6 0.14 0.00 -0.06 -0.05 0.07 0.04 -0.13 0.00 0.12 5 1 0.20 0.00 -0.10 0.12 0.09 -0.09 -0.25 0.00 0.19 6 1 0.20 0.00 -0.10 -0.12 0.09 0.09 -0.25 0.00 0.19 7 6 0.01 0.00 -0.09 -0.04 -0.02 0.03 -0.02 0.00 0.00 8 1 0.04 0.00 -0.10 0.02 -0.04 -0.01 -0.08 0.00 0.02 9 6 0.01 0.00 -0.09 0.04 -0.02 -0.03 -0.02 0.00 0.00 10 1 0.04 0.00 -0.10 -0.02 -0.04 0.01 -0.08 0.00 0.02 11 1 0.05 0.00 -0.05 -0.07 0.00 0.15 0.04 0.01 0.09 12 1 0.05 0.00 -0.05 0.07 0.00 -0.15 0.04 -0.01 0.09 13 6 -0.01 0.00 0.05 0.09 -0.01 -0.10 0.08 0.00 -0.02 14 1 -0.09 0.00 0.05 0.39 0.13 -0.14 0.17 0.00 -0.02 15 1 0.02 0.00 0.13 0.03 -0.17 -0.40 0.05 0.00 -0.10 16 6 -0.01 0.00 0.05 -0.09 -0.01 0.10 0.08 0.00 -0.02 17 1 -0.09 0.00 0.05 -0.39 0.13 0.14 0.17 0.00 -0.02 18 1 0.02 0.00 0.13 -0.03 -0.17 0.40 0.05 0.00 -0.10 19 8 -0.05 -0.01 0.00 -0.07 -0.02 0.10 0.10 -0.01 -0.19 20 8 -0.05 0.01 0.00 0.07 -0.02 -0.10 0.10 0.01 -0.19 21 6 -0.22 0.00 0.21 0.00 -0.03 0.00 -0.11 0.00 0.08 22 1 -0.56 0.00 0.16 0.00 -0.13 0.00 -0.52 0.00 0.02 23 1 -0.12 0.00 0.54 0.00 0.06 0.00 0.01 0.00 0.47 7 8 9 A A A Frequencies -- 224.7335 256.3746 359.3562 Red. masses -- 4.4987 4.4622 2.9001 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0085 6.4290 2.7757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 0.00 0.09 0.15 0.00 -0.05 2 6 -0.01 0.04 0.04 0.08 0.01 0.08 -0.11 0.02 0.06 3 6 0.01 0.04 -0.04 0.08 -0.01 0.08 -0.11 -0.02 0.06 4 6 0.02 0.00 -0.02 0.04 0.00 0.09 0.15 0.00 -0.05 5 1 -0.05 -0.01 0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 6 1 0.05 -0.01 -0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 7 6 -0.07 -0.17 -0.01 -0.08 0.00 -0.09 -0.10 0.01 0.15 8 1 -0.13 -0.24 -0.05 -0.06 0.01 -0.09 -0.12 -0.01 0.14 9 6 0.07 -0.17 0.01 -0.08 0.00 -0.09 -0.10 -0.01 0.15 10 1 0.13 -0.24 0.05 -0.06 -0.01 -0.09 -0.12 0.01 0.14 11 1 -0.06 0.04 -0.06 0.08 -0.01 0.12 -0.27 -0.05 0.14 12 1 0.06 0.04 0.06 0.08 0.01 0.12 -0.27 0.05 0.14 13 6 -0.06 0.11 0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 14 1 -0.28 0.01 0.10 0.39 0.00 -0.08 0.21 0.01 -0.09 15 1 -0.03 0.24 0.29 0.15 0.00 -0.26 -0.06 -0.01 -0.30 16 6 0.06 0.11 -0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 17 1 0.28 0.00 -0.10 0.39 0.00 -0.08 0.21 -0.01 -0.09 18 1 0.03 0.24 -0.29 0.15 0.00 -0.26 -0.06 0.01 -0.30 19 8 -0.24 -0.02 0.12 -0.20 0.01 0.06 0.03 -0.01 -0.04 20 8 0.24 -0.02 -0.12 -0.19 -0.01 0.06 0.03 0.01 -0.04 21 6 0.00 0.06 0.00 -0.09 0.00 -0.09 -0.01 0.00 0.02 22 1 0.00 -0.07 0.00 0.11 0.00 -0.06 -0.08 0.00 0.01 23 1 0.00 0.30 0.00 -0.16 0.00 -0.29 0.02 0.00 0.10 10 11 12 A A A Frequencies -- 456.2532 527.1957 535.0186 Red. masses -- 2.5004 5.0157 4.4470 Frc consts -- 0.3067 0.8214 0.7500 IR Inten -- 0.5445 1.1999 1.6813 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 -0.08 -0.02 -0.14 -0.17 0.13 0.11 0.06 2 6 -0.07 0.02 0.05 -0.11 -0.03 -0.11 0.00 0.05 0.08 3 6 0.07 0.02 -0.05 0.11 -0.03 0.11 0.00 0.05 -0.08 4 6 -0.19 -0.02 0.08 0.02 -0.14 0.17 -0.12 0.11 -0.06 5 1 0.56 -0.08 -0.25 0.12 -0.04 -0.30 0.28 0.02 0.01 6 1 -0.56 -0.08 0.25 -0.12 -0.04 0.30 -0.28 0.02 -0.01 7 6 0.09 0.01 -0.08 -0.12 0.01 0.13 -0.21 -0.01 0.23 8 1 0.02 0.03 -0.01 -0.14 0.05 0.16 -0.28 0.05 0.29 9 6 -0.09 0.01 0.08 0.12 0.01 -0.13 0.21 -0.01 -0.23 10 1 -0.02 0.03 0.01 0.14 0.05 -0.16 0.28 0.05 -0.29 11 1 0.08 0.01 -0.02 0.06 -0.01 -0.08 0.17 0.07 -0.05 12 1 -0.07 0.01 0.02 -0.06 -0.01 0.08 -0.17 0.07 0.05 13 6 0.00 -0.03 0.01 0.16 0.18 0.12 -0.06 -0.09 -0.04 14 1 -0.12 -0.05 0.01 0.19 0.13 0.14 -0.20 -0.11 -0.03 15 1 0.05 -0.02 0.14 0.19 0.14 0.17 -0.02 -0.06 0.09 16 6 0.00 -0.03 -0.01 -0.16 0.18 -0.12 0.06 -0.09 0.04 17 1 0.12 -0.05 -0.01 -0.19 0.13 -0.14 0.20 -0.11 0.03 18 1 -0.05 -0.02 -0.14 -0.19 0.14 -0.17 0.02 -0.06 -0.09 19 8 -0.02 0.02 0.03 0.02 -0.03 -0.05 0.01 -0.05 -0.08 20 8 0.02 0.02 -0.03 -0.02 -0.03 0.05 -0.01 -0.05 0.08 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 13 14 15 A A A Frequencies -- 569.9020 695.6790 769.0912 Red. masses -- 5.8601 6.8214 1.2592 Frc consts -- 1.1214 1.9451 0.4388 IR Inten -- 3.3547 0.4104 16.3433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 0.04 0.34 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 3 6 0.04 -0.34 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 4 6 -0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 5 1 -0.10 -0.19 -0.05 0.03 0.01 -0.02 -0.08 -0.02 0.04 6 1 -0.10 0.19 -0.05 0.03 -0.01 -0.02 -0.08 0.02 0.04 7 6 -0.06 0.00 0.09 0.14 0.03 0.13 0.01 0.02 -0.02 8 1 -0.12 -0.02 0.10 -0.16 -0.32 -0.08 0.20 -0.07 -0.20 9 6 -0.06 0.00 0.09 0.14 -0.03 0.13 0.01 -0.02 -0.02 10 1 -0.12 0.02 0.10 -0.16 0.32 -0.08 0.20 0.07 -0.20 11 1 0.03 -0.33 0.03 0.04 0.03 -0.05 -0.05 -0.04 0.02 12 1 0.03 0.33 0.03 0.04 -0.03 -0.05 -0.05 0.04 0.02 13 6 0.15 -0.04 0.12 -0.01 0.00 -0.01 -0.05 0.00 0.08 14 1 -0.07 0.04 0.08 -0.02 -0.01 0.00 0.36 0.26 -0.02 15 1 0.13 0.12 0.23 0.00 0.00 0.02 -0.10 -0.25 -0.35 16 6 0.15 0.04 0.12 -0.01 0.00 -0.01 -0.05 0.00 0.08 17 1 -0.07 -0.04 0.08 -0.03 0.01 0.00 0.36 -0.26 -0.02 18 1 0.13 -0.12 0.23 0.00 0.00 0.02 -0.10 0.25 -0.35 19 8 -0.01 0.00 -0.01 0.00 0.37 0.00 0.01 0.01 0.00 20 8 -0.01 0.00 -0.01 0.00 -0.37 0.00 0.01 -0.01 0.00 21 6 -0.01 0.00 -0.01 -0.22 0.00 -0.18 0.00 0.00 0.00 22 1 -0.02 0.00 -0.01 -0.43 0.00 -0.22 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.22 0.00 -0.12 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1775 788.6871 824.0776 Red. masses -- 5.5400 1.1472 2.2538 Frc consts -- 1.9766 0.4204 0.9018 IR Inten -- 1.1539 50.1106 16.0441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.12 2 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 0.03 0.11 -0.03 3 6 -0.04 0.07 0.02 0.02 0.02 -0.01 -0.03 0.11 0.03 4 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 0.02 -0.06 0.12 5 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 -0.19 -0.02 -0.03 6 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 0.19 -0.02 0.03 7 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 0.08 -0.07 0.04 8 1 -0.16 0.26 -0.13 -0.11 0.01 0.10 -0.26 0.10 0.36 9 6 0.11 0.25 0.17 -0.02 0.02 0.03 -0.08 -0.07 -0.04 10 1 0.16 0.26 0.13 -0.11 -0.01 0.10 0.26 0.10 -0.36 11 1 0.27 0.13 -0.23 0.40 0.09 -0.25 0.21 0.16 -0.19 12 1 -0.27 0.13 0.23 0.40 -0.09 -0.25 -0.22 0.16 0.19 13 6 -0.05 -0.03 0.00 0.00 -0.01 0.02 -0.09 -0.04 -0.01 14 1 0.05 -0.04 0.00 0.11 0.07 -0.01 0.10 -0.05 0.00 15 1 -0.09 -0.03 -0.11 -0.01 -0.08 -0.10 -0.15 -0.05 -0.22 16 6 0.05 -0.03 0.00 0.00 0.01 0.02 0.09 -0.04 0.01 17 1 -0.05 -0.04 0.00 0.11 -0.07 -0.01 -0.11 -0.05 0.00 18 1 0.09 -0.03 0.11 -0.01 0.08 -0.10 0.15 -0.05 0.22 19 8 -0.16 -0.14 -0.09 0.00 -0.01 -0.01 0.01 0.03 0.01 20 8 0.16 -0.14 0.09 0.00 0.01 -0.01 -0.01 0.03 -0.01 21 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 860.8162 862.1471 931.7449 Red. masses -- 1.3658 1.1625 1.6623 Frc consts -- 0.5963 0.5091 0.8503 IR Inten -- 18.4805 13.9978 1.7894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.05 0.01 -0.03 -0.11 -0.04 -0.03 2 6 -0.01 0.07 0.01 0.03 -0.02 -0.02 -0.01 0.08 0.01 3 6 0.01 0.07 -0.01 0.03 0.02 -0.02 0.01 0.08 -0.01 4 6 0.01 -0.04 0.04 0.05 -0.01 -0.04 0.11 -0.04 0.03 5 1 -0.02 -0.05 -0.02 -0.35 0.05 0.15 0.26 -0.07 -0.21 6 1 0.01 -0.06 0.02 -0.35 -0.05 0.15 -0.26 -0.07 0.21 7 6 -0.06 -0.01 0.02 0.00 -0.02 0.01 -0.01 0.02 0.01 8 1 0.39 -0.25 -0.42 -0.36 0.16 0.37 -0.04 0.01 0.02 9 6 0.06 -0.01 -0.02 0.00 0.02 0.02 0.01 0.02 -0.01 10 1 -0.41 -0.26 0.44 -0.34 -0.15 0.35 0.04 0.01 -0.02 11 1 0.18 0.11 -0.14 0.09 0.04 -0.10 -0.49 -0.03 0.27 12 1 -0.18 0.11 0.14 0.10 -0.04 -0.11 0.48 -0.03 -0.27 13 6 -0.02 -0.02 -0.01 -0.02 0.01 0.02 -0.02 -0.03 -0.06 14 1 -0.01 -0.02 -0.02 0.08 0.12 -0.03 -0.16 -0.07 -0.05 15 1 -0.01 -0.06 -0.03 0.01 -0.14 -0.08 0.04 -0.06 0.08 16 6 0.02 -0.02 0.02 -0.02 -0.01 0.02 0.02 -0.03 0.06 17 1 0.02 -0.02 0.02 0.08 -0.11 -0.03 0.16 -0.07 0.05 18 1 0.01 -0.05 0.03 0.01 0.14 -0.08 -0.04 -0.06 -0.08 19 8 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 20 8 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 21 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5576 958.4760 970.0124 Red. masses -- 1.4368 1.4857 2.0521 Frc consts -- 0.7569 0.8042 1.1376 IR Inten -- 0.0782 0.0000 56.4899 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 -0.10 0.02 0.06 0.00 0.00 0.01 2 6 -0.03 0.06 0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 3 6 -0.03 -0.06 0.05 0.00 -0.04 0.01 0.00 0.00 0.00 4 6 0.07 -0.01 0.01 0.10 0.02 -0.06 0.00 0.00 -0.01 5 1 -0.24 0.01 0.18 0.50 -0.01 -0.25 0.01 0.00 0.00 6 1 -0.24 -0.01 0.18 -0.50 -0.01 0.25 -0.01 0.00 0.00 7 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 -0.04 -0.01 -0.02 8 1 0.12 -0.17 -0.20 0.02 0.01 0.01 -0.39 -0.30 -0.14 9 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 -0.01 0.02 10 1 0.12 0.17 -0.20 -0.02 0.01 -0.01 0.39 -0.30 0.14 11 1 0.46 0.05 -0.22 0.22 0.02 -0.16 0.03 0.01 -0.03 12 1 0.46 -0.05 -0.22 -0.22 0.02 0.16 -0.03 0.01 0.03 13 6 -0.04 -0.06 -0.05 -0.05 0.01 0.05 0.00 0.00 0.01 14 1 -0.05 -0.16 0.00 0.18 0.05 0.03 0.04 -0.01 0.02 15 1 -0.08 0.08 -0.03 -0.14 0.04 -0.20 -0.02 0.01 -0.02 16 6 -0.04 0.06 -0.05 0.05 0.01 -0.05 0.00 0.00 -0.01 17 1 -0.05 0.16 0.00 -0.18 0.05 -0.03 -0.04 -0.01 -0.02 18 1 -0.08 -0.08 -0.03 0.14 0.04 0.20 0.02 0.01 0.02 19 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.12 0.00 20 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 0.12 0.00 21 6 0.02 0.00 0.01 0.00 0.02 0.00 0.00 -0.22 0.00 22 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.04 0.00 23 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.63 0.00 25 26 27 A A A Frequencies -- 992.4021 997.4054 1006.3353 Red. masses -- 1.4933 2.3956 1.6744 Frc consts -- 0.8665 1.4041 0.9991 IR Inten -- 0.7623 4.0114 0.6907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.05 -0.01 0.03 2 6 0.01 0.01 0.00 -0.10 -0.07 -0.02 -0.03 0.06 0.05 3 6 0.01 -0.01 0.00 -0.10 0.07 -0.02 0.03 0.06 -0.05 4 6 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.05 -0.01 -0.03 5 1 0.02 -0.01 0.01 -0.17 0.13 -0.03 -0.02 -0.18 0.17 6 1 0.02 0.01 0.01 -0.17 -0.13 -0.03 0.01 -0.18 -0.17 7 6 -0.02 0.00 -0.01 -0.01 -0.02 0.04 -0.02 0.01 0.00 8 1 0.02 0.07 0.04 0.08 -0.20 -0.18 0.01 -0.01 -0.03 9 6 -0.02 0.00 -0.01 -0.01 0.02 0.04 0.02 0.01 0.00 10 1 0.02 -0.07 0.04 0.08 0.20 -0.18 -0.01 -0.01 0.03 11 1 0.01 -0.01 0.05 -0.03 0.13 -0.44 -0.33 -0.02 0.13 12 1 0.01 0.01 0.05 -0.03 -0.13 -0.44 0.33 -0.02 -0.13 13 6 -0.01 -0.02 -0.01 0.11 0.15 0.08 -0.01 -0.01 0.14 14 1 -0.01 -0.02 -0.01 0.07 0.12 0.06 0.42 -0.12 0.16 15 1 -0.01 -0.02 -0.01 0.04 0.22 0.06 -0.08 -0.12 -0.20 16 6 -0.01 0.02 -0.01 0.11 -0.15 0.08 0.01 -0.01 -0.14 17 1 -0.01 0.02 -0.01 0.08 -0.12 0.06 -0.42 -0.12 -0.16 18 1 -0.01 0.02 -0.01 0.04 -0.22 0.06 0.08 -0.12 0.20 19 8 -0.02 0.00 0.05 -0.03 -0.02 -0.01 0.01 -0.01 0.00 20 8 -0.02 0.00 0.05 -0.03 0.02 -0.01 -0.01 -0.01 0.00 21 6 0.12 0.00 -0.14 0.05 0.00 -0.01 0.00 0.01 0.00 22 1 -0.63 0.00 -0.19 -0.12 0.00 -0.03 0.00 -0.05 0.00 23 1 0.31 0.00 0.64 0.08 0.00 0.14 0.00 0.04 0.00 28 29 30 A A A Frequencies -- 1036.7805 1043.7095 1049.3939 Red. masses -- 1.1222 1.7904 2.1143 Frc consts -- 0.7107 1.1491 1.3718 IR Inten -- 4.8489 35.4715 12.8412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.06 2 6 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.08 0.03 3 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.13 -0.08 -0.03 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 0.06 5 1 -0.01 0.00 0.00 -0.04 0.02 0.01 -0.19 0.29 -0.13 6 1 0.01 0.00 0.00 -0.04 -0.02 0.01 0.19 0.29 0.13 7 6 0.02 0.00 0.03 0.00 0.03 0.01 0.00 0.02 0.04 8 1 0.17 0.09 0.04 0.41 0.42 0.22 0.11 -0.04 -0.08 9 6 -0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 0.02 -0.04 10 1 -0.17 0.09 -0.04 0.41 -0.42 0.21 -0.11 -0.05 0.08 11 1 -0.03 -0.01 0.03 0.09 0.03 -0.11 -0.14 -0.12 0.19 12 1 0.03 -0.01 -0.03 0.09 -0.03 -0.11 0.14 -0.12 -0.19 13 6 -0.01 0.00 0.00 0.01 0.01 0.01 -0.13 0.01 -0.01 14 1 0.01 0.01 0.00 0.02 -0.04 0.03 -0.01 0.27 -0.10 15 1 -0.01 0.00 -0.02 -0.04 0.11 -0.01 -0.22 0.11 -0.25 16 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.13 0.01 0.01 17 1 -0.01 0.01 0.00 0.02 0.04 0.03 0.01 0.27 0.10 18 1 0.01 0.00 0.02 -0.04 -0.11 -0.01 0.22 0.11 0.25 19 8 -0.04 -0.02 0.01 0.05 -0.05 0.03 -0.02 0.01 -0.03 20 8 0.04 -0.02 -0.01 0.05 0.05 0.03 0.02 0.01 0.03 21 6 0.00 0.02 0.00 -0.18 0.00 -0.14 0.00 -0.05 0.00 22 1 0.00 0.77 0.00 -0.13 0.00 -0.11 0.00 -0.10 0.00 23 1 0.00 -0.56 0.00 -0.15 0.00 -0.15 0.00 0.14 0.00 31 32 33 A A A Frequencies -- 1064.7082 1091.6453 1111.7223 Red. masses -- 3.9903 2.7107 1.7736 Frc consts -- 2.6652 1.9032 1.2915 IR Inten -- 0.2495 21.4273 15.6126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 -0.03 -0.02 0.02 0.07 0.08 2 6 0.04 0.02 -0.01 -0.03 -0.01 -0.01 0.01 0.08 0.01 3 6 -0.04 0.02 0.01 -0.03 0.01 -0.01 0.01 -0.08 0.01 4 6 0.01 0.00 -0.03 0.00 0.03 -0.02 0.02 -0.07 0.08 5 1 0.08 -0.14 0.08 -0.04 0.01 -0.03 0.07 0.02 0.08 6 1 -0.08 -0.14 -0.08 -0.04 -0.01 -0.03 0.07 -0.02 0.08 7 6 0.18 0.02 0.18 -0.13 0.03 -0.11 -0.06 0.01 -0.04 8 1 0.38 -0.09 -0.09 0.04 0.34 0.11 0.09 0.13 0.01 9 6 -0.18 0.02 -0.18 -0.13 -0.03 -0.11 -0.06 -0.01 -0.04 10 1 -0.38 -0.09 0.09 0.04 -0.34 0.11 0.09 -0.13 0.01 11 1 0.06 0.03 -0.02 0.13 0.03 0.02 -0.15 -0.06 -0.37 12 1 -0.06 0.03 0.02 0.13 -0.03 0.02 -0.15 0.06 -0.37 13 6 0.05 0.00 0.02 0.02 0.00 0.04 -0.02 0.06 -0.06 14 1 0.03 -0.08 0.04 0.15 -0.21 0.12 -0.26 0.34 -0.17 15 1 0.08 -0.07 0.07 -0.18 0.34 -0.13 0.12 -0.20 0.07 16 6 -0.05 0.00 -0.02 0.02 0.00 0.04 -0.02 -0.06 -0.06 17 1 -0.03 -0.08 -0.04 0.15 0.21 0.12 -0.26 -0.34 -0.17 18 1 -0.08 -0.07 -0.07 -0.18 -0.34 -0.13 0.12 0.20 0.07 19 8 -0.13 0.05 -0.11 0.06 0.14 0.02 0.03 0.05 0.01 20 8 0.13 0.05 0.11 0.06 -0.14 0.02 0.03 -0.05 0.01 21 6 0.00 -0.21 0.00 0.10 0.00 0.10 0.02 0.00 0.02 22 1 0.00 -0.03 0.00 0.22 0.00 0.10 0.07 0.00 0.03 23 1 0.00 0.56 0.00 0.09 0.00 0.10 0.02 0.00 0.03 34 35 36 A A A Frequencies -- 1140.6967 1141.6797 1167.4090 Red. masses -- 1.3702 1.1135 2.5707 Frc consts -- 1.0505 0.8551 2.0642 IR Inten -- 4.6073 1.6781 184.5425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 2 6 0.07 0.05 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.01 3 6 0.07 -0.05 -0.02 -0.02 0.00 0.01 -0.01 0.01 0.01 4 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 5 1 0.08 -0.11 0.09 0.00 0.01 -0.01 -0.01 -0.06 0.03 6 1 0.08 0.11 0.09 0.00 0.01 0.01 -0.01 0.06 0.03 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.07 8 1 -0.15 -0.06 0.03 -0.01 0.01 0.02 -0.47 -0.38 -0.22 9 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.07 10 1 -0.15 0.06 0.03 0.01 0.01 -0.02 -0.47 0.38 -0.22 11 1 -0.25 -0.06 -0.26 -0.05 0.01 -0.08 0.06 0.01 0.07 12 1 -0.25 0.06 -0.26 0.05 0.01 0.08 0.06 -0.01 0.07 13 6 -0.05 0.04 0.00 -0.03 0.00 0.06 0.01 0.02 0.00 14 1 0.13 -0.26 0.11 -0.09 0.42 -0.11 -0.05 0.06 -0.02 15 1 -0.23 0.33 -0.21 0.18 -0.50 0.11 0.00 0.00 -0.03 16 6 -0.05 -0.04 0.00 0.03 0.00 -0.06 0.01 -0.02 0.00 17 1 0.13 0.26 0.11 0.09 0.41 0.11 -0.05 -0.06 -0.02 18 1 -0.23 -0.33 -0.21 -0.18 -0.50 -0.11 0.00 0.00 -0.03 19 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 0.11 20 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 0.11 21 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.13 0.00 -0.10 22 1 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.07 0.00 -0.04 23 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.00 0.07 37 38 39 A A A Frequencies -- 1173.5364 1190.3436 1192.2795 Red. masses -- 1.2153 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0111 0.0073 3.4730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 -0.03 0.01 -0.01 0.02 0.00 0.01 0.00 3 6 0.00 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.01 0.00 4 6 0.00 -0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 5 1 -0.07 0.61 -0.30 -0.05 0.31 -0.16 0.01 -0.06 0.03 6 1 -0.07 -0.61 -0.30 0.05 0.31 0.16 -0.01 -0.06 -0.03 7 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.06 -0.04 8 1 -0.07 -0.03 0.00 0.06 0.03 0.01 0.37 0.39 0.20 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 -0.06 0.04 10 1 -0.07 0.03 0.00 -0.06 0.03 -0.01 -0.37 0.39 -0.20 11 1 -0.04 -0.04 -0.02 -0.30 0.00 -0.49 0.03 0.01 0.05 12 1 -0.04 0.04 -0.02 0.30 0.00 0.49 -0.04 0.01 -0.05 13 6 0.01 -0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.03 -0.18 0.06 -0.01 0.00 0.00 15 1 -0.05 0.05 -0.05 0.03 -0.06 -0.01 -0.01 0.01 -0.01 16 6 0.01 0.06 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 -0.03 -0.18 -0.06 0.01 0.00 0.00 18 1 -0.05 -0.05 -0.05 -0.03 -0.06 0.01 0.01 0.01 0.01 19 8 0.01 -0.01 0.01 0.00 0.01 0.00 -0.03 0.05 -0.03 20 8 0.01 0.01 0.01 0.00 0.01 0.00 0.03 0.05 0.03 21 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 22 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.42 0.00 23 1 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.35 0.00 40 41 42 A A A Frequencies -- 1201.4249 1269.9897 1276.9486 Red. masses -- 1.1077 1.1119 1.5409 Frc consts -- 0.9420 1.0566 1.4804 IR Inten -- 1.8894 15.8610 4.4462 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.02 0.03 0.02 3 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.02 -0.03 0.02 4 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 0.15 -0.10 6 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 -0.15 -0.10 7 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.00 0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 9 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.00 0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 11 1 0.19 -0.01 0.24 0.04 -0.01 0.06 0.18 -0.02 0.20 12 1 0.19 0.01 0.24 -0.04 -0.01 -0.06 0.18 0.02 0.20 13 6 0.00 0.04 0.00 0.04 0.04 0.04 -0.01 0.15 0.00 14 1 -0.23 0.37 -0.14 -0.46 -0.18 0.07 -0.24 -0.34 0.14 15 1 -0.19 0.34 -0.17 -0.07 -0.21 -0.44 0.02 -0.30 -0.27 16 6 0.00 -0.04 0.00 -0.04 0.04 -0.04 -0.01 -0.15 0.00 17 1 -0.23 -0.37 -0.14 0.46 -0.18 -0.07 -0.24 0.34 0.14 18 1 -0.19 -0.34 -0.17 0.07 -0.21 0.44 0.02 0.30 -0.28 19 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.01 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.09 43 44 45 A A A Frequencies -- 1285.3414 1287.3946 1301.8333 Red. masses -- 1.4490 1.1223 1.5250 Frc consts -- 1.4105 1.0959 1.5228 IR Inten -- 39.2002 2.5322 9.8509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.03 0.03 0.02 0.00 0.00 0.00 0.03 0.01 0.03 3 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.03 0.01 -0.03 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 5 1 -0.02 0.14 -0.08 0.01 -0.02 0.01 -0.03 0.19 -0.11 6 1 -0.02 -0.13 -0.08 0.01 0.02 0.01 0.03 0.19 0.11 7 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.06 0.05 0.04 8 1 0.01 0.00 -0.01 -0.04 -0.02 -0.02 -0.11 -0.13 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.06 0.05 -0.04 10 1 0.01 0.00 -0.01 -0.04 0.02 -0.02 0.11 -0.13 0.08 11 1 0.15 -0.02 0.17 -0.02 0.00 -0.03 0.08 0.00 0.14 12 1 0.15 0.02 0.17 -0.02 0.00 -0.03 -0.08 0.00 -0.14 13 6 -0.08 0.09 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 14 1 0.45 0.09 -0.01 0.02 0.02 -0.01 0.06 -0.06 0.03 15 1 0.09 0.15 0.40 0.00 0.02 0.03 0.04 -0.06 0.04 16 6 -0.08 -0.09 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 17 1 0.45 -0.09 -0.01 0.02 -0.02 -0.01 -0.06 -0.06 -0.03 18 1 0.09 -0.15 0.40 0.00 -0.02 0.03 -0.04 -0.06 -0.04 19 8 0.00 0.00 0.00 0.02 -0.01 0.02 -0.05 -0.03 -0.03 20 8 0.00 0.00 0.00 0.02 0.01 0.02 0.05 -0.03 0.03 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.13 0.00 22 1 -0.01 0.00 0.00 -0.71 0.00 -0.07 0.00 -0.58 0.00 23 1 0.00 0.00 -0.01 -0.17 0.00 -0.67 0.00 -0.60 0.00 46 47 48 A A A Frequencies -- 1305.4220 1345.4709 1394.4872 Red. masses -- 1.3634 1.8489 4.6170 Frc consts -- 1.3689 1.9720 5.2898 IR Inten -- 2.3041 17.2343 35.7051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 -0.18 0.07 2 6 -0.05 -0.02 -0.06 -0.05 -0.05 -0.05 -0.12 0.08 -0.04 3 6 0.05 -0.02 0.06 0.05 -0.05 0.05 -0.12 -0.08 -0.04 4 6 0.01 0.06 0.03 0.00 0.03 0.01 0.03 0.18 0.07 5 1 0.06 -0.40 0.23 0.02 -0.19 0.11 0.06 -0.03 -0.03 6 1 -0.06 -0.40 -0.23 -0.02 -0.19 -0.11 0.06 0.03 -0.03 7 6 0.03 0.02 0.02 0.00 0.00 0.00 0.09 0.30 -0.03 8 1 -0.06 -0.07 -0.04 -0.01 -0.01 -0.01 -0.42 0.10 0.01 9 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 -0.03 10 1 0.06 -0.07 0.04 0.01 -0.01 0.01 -0.42 -0.10 0.01 11 1 -0.20 -0.01 -0.31 0.03 -0.03 0.00 0.09 -0.01 -0.22 12 1 0.20 -0.01 0.31 -0.03 -0.03 0.00 0.09 0.01 -0.22 13 6 0.00 -0.03 -0.01 -0.11 0.11 -0.09 0.02 0.02 0.00 14 1 -0.12 0.14 -0.07 0.15 -0.42 0.15 0.09 -0.10 0.04 15 1 -0.08 0.14 -0.08 0.17 -0.38 0.10 0.13 -0.18 0.13 16 6 0.00 -0.03 0.01 0.11 0.11 0.09 0.02 -0.02 0.00 17 1 0.12 0.14 0.07 -0.15 -0.42 -0.15 0.09 0.10 0.04 18 1 0.08 0.14 0.08 -0.17 -0.38 -0.10 0.13 0.18 0.13 19 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 20 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 21 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.01 22 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 0.02 23 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 49 50 51 A A A Frequencies -- 1441.6052 1557.3704 1607.2630 Red. masses -- 3.4397 8.7817 7.9800 Frc consts -- 4.2118 12.5492 12.1458 IR Inten -- 1.2807 17.1164 5.9540 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 0.09 -0.06 0.34 -0.18 0.12 -0.19 0.33 2 6 -0.12 0.02 -0.20 0.11 -0.13 0.19 -0.16 0.15 -0.33 3 6 -0.12 -0.02 -0.20 0.11 0.13 0.19 0.16 0.15 0.33 4 6 0.04 -0.21 0.09 -0.06 -0.34 -0.18 -0.12 -0.19 -0.33 5 1 0.11 -0.20 0.29 -0.07 0.05 -0.02 0.03 0.32 -0.05 6 1 0.11 0.20 0.29 -0.07 -0.05 -0.02 -0.03 0.32 0.05 7 6 0.01 0.01 0.00 -0.01 0.36 0.02 0.02 -0.01 0.00 8 1 -0.04 0.00 0.01 -0.11 0.09 -0.22 -0.05 0.01 0.04 9 6 0.01 -0.01 0.00 -0.01 -0.36 0.02 -0.02 -0.01 0.00 10 1 -0.04 0.00 0.01 -0.11 -0.09 -0.22 0.05 0.01 -0.04 11 1 0.23 -0.06 0.38 0.05 0.09 0.09 -0.09 0.14 -0.06 12 1 0.23 0.06 0.38 0.05 -0.09 0.09 0.09 0.14 0.06 13 6 0.03 0.01 0.03 -0.02 -0.02 -0.01 -0.04 -0.01 -0.04 14 1 0.14 -0.13 0.07 -0.12 0.11 -0.04 -0.16 0.10 -0.04 15 1 0.06 -0.09 0.06 -0.07 0.10 -0.08 -0.03 0.05 -0.06 16 6 0.03 -0.01 0.03 -0.02 0.02 -0.01 0.04 -0.01 0.04 17 1 0.14 0.13 0.07 -0.12 -0.11 -0.04 0.16 0.10 0.04 18 1 0.06 0.09 0.06 -0.07 -0.10 -0.08 0.03 0.05 0.06 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2036 2661.2376 2675.5189 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5035 25.0296 69.6828 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 14 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 15 1 -0.48 -0.18 0.16 0.00 0.00 0.00 0.48 0.19 -0.17 16 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 17 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 0.17 -0.42 18 1 0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.08 0.00 -0.77 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.61 0.00 -0.15 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4914 2737.0280 2738.5921 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6713 4.7064 IR Inten -- 28.9536 1.0393 25.6449 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 0.01 3 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 0.00 0.00 0.01 -0.03 -0.04 -0.06 -0.06 -0.07 -0.11 6 1 0.00 0.00 0.01 0.03 -0.04 0.06 0.06 -0.07 0.11 7 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 8 1 -0.01 0.01 -0.02 0.04 -0.08 0.08 0.09 -0.18 0.18 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 10 1 -0.01 -0.01 -0.02 -0.04 -0.08 -0.08 -0.09 -0.18 -0.18 11 1 0.00 0.00 0.00 -0.05 0.32 0.04 -0.08 0.51 0.05 12 1 0.00 0.00 0.00 0.05 0.32 -0.04 0.08 0.52 -0.05 13 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 14 1 0.00 0.00 -0.01 0.03 -0.16 -0.43 -0.02 0.10 0.27 15 1 0.00 0.00 0.00 -0.35 -0.13 0.15 0.21 0.07 -0.09 16 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.01 -0.02 0.01 17 1 0.00 0.00 -0.01 -0.03 -0.16 0.43 0.02 0.09 -0.25 18 1 0.00 0.00 0.00 0.35 -0.13 -0.15 -0.20 0.07 0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7373 2742.8070 2748.2262 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6278 4.7458 4.7802 IR Inten -- 39.2995 9.6903 204.9409 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 3 6 -0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.06 0.08 0.11 -0.02 -0.02 -0.03 6 1 0.00 0.00 0.00 0.06 -0.08 0.11 0.02 -0.02 0.03 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.03 8 1 -0.01 0.01 -0.01 -0.06 0.13 -0.13 -0.21 0.42 -0.43 9 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.03 10 1 0.00 0.00 0.00 -0.07 -0.13 -0.13 0.21 0.42 0.43 11 1 0.03 -0.17 -0.02 -0.09 0.63 0.07 -0.04 0.29 0.03 12 1 0.02 0.16 -0.02 -0.09 -0.63 0.07 0.04 0.28 -0.03 13 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.04 0.17 0.48 -0.01 0.04 0.12 0.00 0.01 0.04 15 1 0.39 0.14 -0.16 0.08 0.03 -0.04 0.02 0.01 -0.01 16 6 -0.03 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.04 -0.18 0.49 -0.01 -0.04 0.12 0.00 0.01 -0.04 18 1 0.39 -0.14 -0.17 0.08 -0.03 -0.04 -0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8408 2758.5172 2769.1140 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0972 65.8374 57.1449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 -0.01 0.00 -0.01 0.02 -0.03 0.04 -0.02 0.02 -0.04 5 1 0.08 0.09 0.14 0.28 0.34 0.52 0.28 0.33 0.50 6 1 0.08 -0.09 0.14 -0.28 0.34 -0.52 0.28 -0.33 0.50 7 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.21 -0.44 0.45 0.01 -0.02 0.02 -0.04 0.09 -0.09 9 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 10 1 0.21 0.44 0.45 -0.01 -0.02 -0.02 -0.04 -0.09 -0.09 11 1 -0.02 0.15 0.02 -0.02 0.17 0.02 0.03 -0.18 -0.02 12 1 -0.02 -0.15 0.02 0.02 0.17 -0.02 0.03 0.18 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 15 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 18 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.926371668.821881815.08713 X 0.99938 0.00000 0.03515 Y 0.00000 1.00000 -0.00003 Z -0.03515 0.00003 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95334 1.08145 0.99430 1 imaginary frequencies ignored. Zero-point vibrational energy 469023.3 (Joules/Mol) 112.09925 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.89 183.03 228.25 262.49 293.48 (Kelvin) 323.34 368.87 517.03 656.45 758.52 769.77 819.96 1000.93 1106.55 1119.62 1134.74 1185.66 1238.52 1240.44 1340.57 1360.44 1379.03 1395.63 1427.84 1435.04 1447.89 1491.69 1501.66 1509.84 1531.88 1570.63 1599.52 1641.21 1642.62 1679.64 1688.46 1712.64 1715.42 1728.58 1827.23 1837.24 1849.32 1852.27 1873.05 1878.21 1935.83 2006.35 2074.15 2240.71 2312.49 3817.36 3828.92 3849.47 3883.96 3937.97 3940.22 3940.43 3946.28 3954.08 3963.60 3968.89 3984.13 Zero-point correction= 0.178642 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144096 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.343 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525739D-66 -66.279230 -152.613567 Total V=0 0.776234D+16 15.889993 36.588060 Vib (Bot) 0.119089D-79 -79.924128 -184.032106 Vib (Bot) 1 0.267324D+01 0.427037 0.983290 Vib (Bot) 2 0.160364D+01 0.205107 0.472276 Vib (Bot) 3 0.127487D+01 0.105465 0.242841 Vib (Bot) 4 0.109999D+01 0.041388 0.095300 Vib (Bot) 5 0.976011D+00 -0.010545 -0.024281 Vib (Bot) 6 0.878408D+00 -0.056304 -0.129644 Vib (Bot) 7 0.758952D+00 -0.119786 -0.275817 Vib (Bot) 8 0.510271D+00 -0.292199 -0.672812 Vib (Bot) 9 0.373946D+00 -0.427191 -0.983644 Vib (Bot) 10 0.304150D+00 -0.516913 -1.190236 Vib (Bot) 11 0.297523D+00 -0.526480 -1.212264 Vib (Bot) 12 0.270082D+00 -0.568504 -1.309030 Vib (V=0) 0.175831D+03 2.245094 5.169521 Vib (V=0) 1 0.321960D+01 0.507801 1.169256 Vib (V=0) 2 0.217978D+01 0.338413 0.779224 Vib (V=0) 3 0.186941D+01 0.271705 0.625623 Vib (V=0) 4 0.170829D+01 0.232563 0.535496 Vib (V=0) 5 0.159663D+01 0.203204 0.467895 Vib (V=0) 6 0.151074D+01 0.179190 0.412601 Vib (V=0) 7 0.140885D+01 0.148865 0.342774 Vib (V=0) 8 0.121441D+01 0.084364 0.194256 Vib (V=0) 9 0.112437D+01 0.050909 0.117221 Vib (V=0) 10 0.108524D+01 0.035526 0.081802 Vib (V=0) 11 0.108182D+01 0.034157 0.078649 Vib (V=0) 12 0.106828D+01 0.028686 0.066052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598851D+06 5.777319 13.302768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001989 -0.000001700 -0.000001652 2 6 0.000004334 0.000002503 0.000006993 3 6 0.000004992 0.000001095 0.000004163 4 6 0.000000544 -0.000000070 -0.000001848 5 1 -0.000000151 -0.000000093 -0.000000332 6 1 -0.000000454 -0.000000168 0.000000080 7 6 -0.000014103 0.000005454 -0.000011369 8 1 0.000004340 -0.000002223 0.000000207 9 6 0.000005461 -0.000000612 0.000002590 10 1 -0.000004481 -0.000000417 0.000001648 11 1 0.000000295 -0.000000020 -0.000000099 12 1 -0.000001630 -0.000000117 -0.000000984 13 6 -0.000000459 -0.000000063 -0.000000120 14 1 -0.000000355 -0.000000129 -0.000000187 15 1 0.000000235 0.000000332 -0.000000663 16 6 -0.000000202 0.000001222 -0.000000104 17 1 0.000001065 -0.000000563 -0.000000236 18 1 0.000000091 0.000000354 0.000000907 19 8 -0.000004027 -0.000002467 0.000004326 20 8 0.000005290 0.000002470 -0.000006652 21 6 -0.000002328 -0.000005138 0.000004113 22 1 -0.000000237 0.000000366 0.000000251 23 1 -0.000000209 -0.000000015 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014103 RMS 0.000003299 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006809 RMS 0.000001305 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 --- -0.09658 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03296 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05592 0.05695 0.05786 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07186 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26374 0.26775 0.26809 Eigenvalues --- 0.26986 0.27619 0.28278 0.31242 0.32360 Eigenvalues --- 0.32604 0.34189 0.34695 0.38083 0.42073 Eigenvalues --- 0.49368 0.51818 0.57761 Eigenvectors required to have negative eigenvalues: R4 R8 R13 R2 R1 1 -0.59107 -0.59088 0.15913 -0.15653 0.14130 R7 D58 D60 D63 D67 1 0.14125 -0.13941 0.13940 0.11097 -0.11092 Angle between quadratic step and forces= 75.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008859 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62361 0.00000 0.00000 -0.00001 -0.00001 2.62360 R2 2.66064 0.00000 0.00000 -0.00001 -0.00001 2.66063 R3 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R4 4.04750 0.00001 0.00000 0.00035 0.00035 4.04785 R5 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R6 2.85369 0.00000 0.00000 -0.00001 -0.00001 2.85367 R7 2.62357 0.00000 0.00000 0.00003 0.00003 2.62360 R8 4.04826 0.00000 0.00000 -0.00041 -0.00041 4.04785 R9 2.05833 0.00000 0.00000 0.00001 0.00001 2.05833 R10 2.85366 0.00000 0.00000 0.00001 0.00001 2.85367 R11 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R12 2.02813 0.00000 0.00000 -0.00001 -0.00001 2.02812 R13 2.64439 0.00000 0.00000 0.00001 0.00001 2.64440 R14 2.66728 0.00001 0.00000 -0.00002 -0.00002 2.66726 R15 2.02811 0.00000 0.00000 0.00001 0.00001 2.02812 R16 2.66724 0.00000 0.00000 0.00003 0.00003 2.66726 R17 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R18 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R19 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R20 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R21 2.10003 0.00000 0.00000 0.00001 0.00001 2.10003 R22 2.74589 0.00000 0.00000 0.00001 0.00001 2.74589 R23 2.74589 0.00001 0.00000 0.00001 0.00001 2.74589 R24 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R25 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 A1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A2 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A3 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A4 1.70232 0.00000 0.00000 -0.00005 -0.00005 1.70227 A5 2.09653 0.00000 0.00000 0.00002 0.00002 2.09655 A6 2.09450 0.00000 0.00000 0.00000 0.00000 2.09450 A7 1.71232 0.00000 0.00000 -0.00004 -0.00004 1.71228 A8 1.66230 0.00000 0.00000 -0.00001 -0.00001 1.66230 A9 2.01601 0.00000 0.00000 0.00002 0.00002 2.01603 A10 1.70220 0.00000 0.00000 0.00007 0.00007 1.70227 A11 2.09658 0.00000 0.00000 -0.00003 -0.00003 2.09655 A12 2.09450 0.00000 0.00000 -0.00001 -0.00001 2.09450 A13 1.71226 0.00000 0.00000 0.00001 0.00001 1.71228 A14 1.66226 0.00000 0.00000 0.00004 0.00004 1.66230 A15 2.01604 0.00000 0.00000 -0.00002 -0.00002 2.01603 A16 2.06025 0.00000 0.00000 -0.00001 -0.00001 2.06025 A17 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A18 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A19 1.53328 0.00000 0.00000 -0.00014 -0.00014 1.53314 A20 1.88265 0.00000 0.00000 -0.00010 -0.00010 1.88255 A21 1.77891 0.00000 0.00000 -0.00004 -0.00004 1.77887 A22 2.29946 0.00000 0.00000 0.00007 0.00007 2.29954 A23 1.94728 0.00000 0.00000 0.00005 0.00005 1.94733 A24 1.90617 0.00000 0.00000 0.00003 0.00003 1.90620 A25 1.88245 0.00000 0.00000 0.00009 0.00009 1.88255 A26 1.53297 0.00000 0.00000 0.00017 0.00017 1.53314 A27 1.77881 0.00000 0.00000 0.00006 0.00006 1.77887 A28 2.29960 0.00000 0.00000 -0.00007 -0.00007 2.29954 A29 1.90623 0.00000 0.00000 -0.00003 -0.00003 1.90620 A30 1.94740 0.00000 0.00000 -0.00008 -0.00008 1.94733 A31 1.93895 0.00000 0.00000 0.00000 0.00000 1.93894 A32 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A33 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A34 1.83856 0.00000 0.00000 0.00000 0.00000 1.83855 A35 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A36 1.90604 0.00000 0.00000 0.00001 0.00001 1.90605 A37 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A38 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A39 1.87875 0.00000 0.00000 -0.00001 -0.00001 1.87874 A40 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A41 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A42 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A43 1.86978 0.00000 0.00000 0.00000 0.00000 1.86977 A44 1.86976 0.00000 0.00000 0.00001 0.00001 1.86977 A45 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A46 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A47 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A48 1.89741 0.00000 0.00000 0.00001 0.00001 1.89741 A49 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A50 2.03078 0.00000 0.00000 0.00001 0.00001 2.03079 D1 -1.13628 0.00000 0.00000 0.00002 0.00002 -1.13626 D2 -2.95072 0.00000 0.00000 0.00009 0.00009 -2.95063 D3 0.61838 0.00000 0.00000 -0.00002 -0.00002 0.61837 D4 1.81391 0.00000 0.00000 0.00004 0.00004 1.81394 D5 -0.00053 0.00000 0.00000 0.00011 0.00011 -0.00043 D6 -2.71462 0.00000 0.00000 0.00000 0.00000 -2.71462 D7 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D8 2.95160 0.00000 0.00000 0.00008 0.00008 2.95167 D9 -2.95176 0.00000 0.00000 0.00009 0.00009 -2.95167 D10 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D11 -2.95427 0.00000 0.00000 -0.00004 -0.00004 -2.95431 D12 0.99937 0.00000 0.00000 -0.00004 -0.00004 0.99933 D13 -1.00651 0.00000 0.00000 -0.00002 -0.00002 -1.00654 D14 -0.82466 0.00000 0.00000 -0.00004 -0.00004 -0.82470 D15 3.12898 0.00000 0.00000 -0.00004 -0.00004 3.12894 D16 1.12309 0.00000 0.00000 -0.00002 -0.00002 1.12307 D17 1.21278 0.00000 0.00000 -0.00003 -0.00003 1.21276 D18 -1.11676 0.00000 0.00000 -0.00003 -0.00003 -1.11678 D19 -3.12265 0.00000 0.00000 -0.00001 -0.00001 -3.12265 D20 -0.58832 0.00000 0.00000 -0.00010 -0.00010 -0.58842 D21 -2.76296 0.00000 0.00000 -0.00013 -0.00013 -2.76308 D22 1.51571 0.00000 0.00000 -0.00012 -0.00012 1.51558 D23 1.18901 0.00000 0.00000 -0.00016 -0.00016 1.18885 D24 -0.98563 0.00000 0.00000 -0.00018 -0.00018 -0.98582 D25 -2.99015 0.00000 0.00000 -0.00018 -0.00018 -2.99033 D26 2.96190 0.00000 0.00000 -0.00021 -0.00021 2.96169 D27 0.78726 0.00000 0.00000 -0.00023 -0.00023 0.78703 D28 -1.21726 0.00000 0.00000 -0.00023 -0.00023 -1.21749 D29 1.13624 0.00000 0.00000 0.00001 0.00001 1.13626 D30 -1.81398 0.00000 0.00000 0.00004 0.00004 -1.81394 D31 2.95056 0.00000 0.00000 0.00006 0.00006 2.95063 D32 0.00033 0.00000 0.00000 0.00009 0.00009 0.00043 D33 -0.61829 0.00000 0.00000 -0.00007 -0.00007 -0.61837 D34 2.71466 0.00000 0.00000 -0.00005 -0.00005 2.71462 D35 -0.99929 0.00000 0.00000 -0.00004 -0.00004 -0.99933 D36 2.95437 0.00000 0.00000 -0.00006 -0.00006 2.95431 D37 1.00655 0.00000 0.00000 -0.00002 -0.00002 1.00654 D38 -3.12891 0.00000 0.00000 -0.00004 -0.00004 -3.12894 D39 0.82476 0.00000 0.00000 -0.00005 -0.00005 0.82470 D40 -1.12306 0.00000 0.00000 -0.00001 -0.00001 -1.12307 D41 1.11681 0.00000 0.00000 -0.00003 -0.00003 1.11678 D42 -1.21271 0.00000 0.00000 -0.00005 -0.00005 -1.21276 D43 3.12266 0.00000 0.00000 0.00000 0.00000 3.12265 D44 2.76315 0.00000 0.00000 -0.00006 -0.00006 2.76308 D45 -1.51552 0.00000 0.00000 -0.00006 -0.00006 -1.51558 D46 0.58847 0.00000 0.00000 -0.00005 -0.00005 0.58842 D47 0.98598 0.00000 0.00000 -0.00017 -0.00017 0.98582 D48 2.99050 0.00000 0.00000 -0.00017 -0.00017 2.99033 D49 -1.18869 0.00000 0.00000 -0.00015 -0.00015 -1.18885 D50 -0.78683 0.00000 0.00000 -0.00020 -0.00020 -0.78703 D51 1.21768 0.00000 0.00000 -0.00020 -0.00020 1.21749 D52 -2.96151 0.00000 0.00000 -0.00018 -0.00018 -2.96170 D53 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D54 1.80730 0.00000 0.00000 0.00035 0.00035 1.80765 D55 -1.91998 0.00000 0.00000 -0.00004 -0.00004 -1.92002 D56 -1.80796 0.00000 0.00000 0.00031 0.00031 -1.80765 D57 -0.00061 0.00000 0.00000 0.00061 0.00061 0.00000 D58 2.55530 0.00000 0.00000 0.00022 0.00022 2.55551 D59 1.92005 0.00000 0.00000 -0.00003 -0.00003 1.92002 D60 -2.55579 0.00000 0.00000 0.00027 0.00027 -2.55551 D61 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D62 1.89191 0.00000 0.00000 -0.00001 -0.00001 1.89190 D63 -2.77821 0.00000 0.00000 -0.00017 -0.00017 -2.77837 D64 -0.09661 0.00000 0.00000 0.00011 0.00011 -0.09651 D65 -1.89186 0.00000 0.00000 -0.00004 -0.00004 -1.89190 D66 0.09642 0.00000 0.00000 0.00008 0.00008 0.09651 D67 2.77860 0.00000 0.00000 -0.00022 -0.00022 2.77837 D68 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D69 2.18097 0.00000 0.00000 0.00014 0.00014 2.18111 D70 -2.08845 0.00000 0.00000 0.00014 0.00014 -2.08831 D71 -2.18124 0.00000 0.00000 0.00013 0.00013 -2.18111 D72 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D73 2.01361 0.00000 0.00000 0.00016 0.00016 2.01377 D74 2.08817 0.00000 0.00000 0.00014 0.00014 2.08831 D75 -2.01393 0.00000 0.00000 0.00016 0.00016 -2.01377 D76 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D77 0.15271 0.00000 0.00000 -0.00005 -0.00005 0.15266 D78 -1.88890 0.00000 0.00000 -0.00006 -0.00006 -1.88896 D79 2.17558 0.00000 0.00000 -0.00007 -0.00007 2.17551 D80 -0.15264 0.00000 0.00000 -0.00002 -0.00002 -0.15266 D81 1.88898 0.00000 0.00000 -0.00002 -0.00002 1.88896 D82 -2.17551 0.00000 0.00000 -0.00001 -0.00001 -2.17551 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000373 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-2.829404D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 -DE/DX = 0.0 ! ! R2 R(1,4) 1.408 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1418 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3883 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1422 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,6) 1.086 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0732 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3994 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4115 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0732 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4114 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1057 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1113 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5426 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1057 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1113 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4531 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0979 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.0435 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.8888 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1468 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.5355 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.1223 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.006 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.1085 -DE/DX = 0.0 ! ! A8 A(7,2,16) 95.2429 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5087 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.5289 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.1251 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.0062 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.1054 -DE/DX = 0.0 ! ! A14 A(9,3,13) 95.2403 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5108 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.0437 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.1466 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.8893 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.8505 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.8676 -DE/DX = 0.0 ! ! A21 A(2,7,19) 101.9238 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.7494 -DE/DX = 0.0 ! ! A23 A(8,7,19) 111.5707 -DE/DX = 0.0 ! ! A24 A(9,7,19) 109.2152 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.8565 -DE/DX = 0.0 ! ! A26 A(3,9,10) 87.833 -DE/DX = 0.0 ! ! A27 A(3,9,20) 101.9183 -DE/DX = 0.0 ! ! A28 A(7,9,10) 131.7576 -DE/DX = 0.0 ! ! A29 A(7,9,20) 109.219 -DE/DX = 0.0 ! ! A30 A(10,9,20) 111.578 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.0934 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6429 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8099 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3415 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4164 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2083 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.809 -DE/DX = 0.0 ! ! A38 A(2,16,17) 111.0927 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.6446 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4159 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2091 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3412 -DE/DX = 0.0 ! ! A43 A(7,19,21) 107.1303 -DE/DX = 0.0 ! ! A44 A(9,20,21) 107.1295 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.4977 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.7138 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.0666 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.7133 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.0669 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3549 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.1039 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.0637 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.4308 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.9292 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -0.0306 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.5361 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.006 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.1141 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.1235 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0035 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -169.2672 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.2599 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.6691 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -47.2498 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.2774 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 64.3484 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 69.4874 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.9855 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -178.9145 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.708 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.3059 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.8436 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.1252 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.4726 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.3231 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.7046 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.1067 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.7438 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.102 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.9335 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.0548 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 0.0192 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.4256 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 155.5388 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.2553 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 169.273 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.6713 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.2732 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 47.2551 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -64.3467 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.9886 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -69.4832 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 178.9151 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.3167 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.833 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.7169 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.4927 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.343 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.1071 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.0823 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.7681 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.682 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.003 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 103.5506 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -110.0067 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -103.5886 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.035 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 146.4077 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 110.0106 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -146.4358 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0069 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 108.3984 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -159.1795 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -5.5356 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -108.3958 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 5.5246 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 159.2019 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0069 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.9602 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -119.6593 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.976 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0089 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.3715 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 119.6433 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.3896 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0091 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 8.7499 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -108.2259 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 124.6517 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -8.7457 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 108.2304 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -124.6473 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C9H12O2|ZZY15|22-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,0.6980728765,-0.71065307,1.4115957483|C,1.0209 274395,-1.3538826875,0.2243494952|C,1.0088852016,1.3594228209,0.242847 1739|C,0.691763023,0.6972523425,1.4211654818|H,0.2885801827,-1.2636329 279,2.2518069961|H,0.2773287618,1.2350640253,2.2687699493|C,-0.6667717 27,-0.6967833052,-0.9190626973|H,-0.3807318508,-1.4051065424,-1.672921 8816|C,-0.673169534,0.702521595,-0.9097174945|H,-0.3932456656,1.423543 8011,-1.6537552711|H,0.8438459224,2.43267405,0.1574549749|H,0.86561643 78,-2.4273442793,0.1244780959|C,2.0481345388,0.7849616233,-0.690070784 9|H,1.9220602525,1.1771763075,-1.7161432155|H,3.0417849871,1.152663011 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:56:28 2018.