Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12888. 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_631.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 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-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823512 -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: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.556212107572 1.323165801452 2.799710454957 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.556212107572 1.323165801452 2.799710454957 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.556212107572 1.323165801452 2.799710454957 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.556212107572 1.323165801452 2.799710454957 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.990811265108 2.559400091713 0.466932361038 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.990811265108 2.559400091713 0.466932361038 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.990811265108 2.559400091713 0.466932361038 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.990811265108 2.559400091713 0.466932361038 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.924081497693 -2.549739073360 0.480033832318 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.924081497693 -2.549739073360 0.480033832318 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.924081497693 -2.549739073360 0.480033832318 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.924081497693 -2.549739073360 0.480033832318 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.529005844101 -1.289932378581 2.811390852185 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.529005844101 -1.289932378581 2.811390852185 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.529005844101 -1.289932378581 2.811390852185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.529005844101 -1.289932378581 2.811390852185 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.904589133087 2.388961860931 4.432127698137 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.904589133087 2.388961860931 4.432127698137 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.855961033767 -2.328601482112 4.452151236241 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.855961033767 -2.328601482112 4.452151236241 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.360094519788 1.341475219940 -1.671302206952 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.360094519788 1.341475219940 -1.671302206952 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.360094519788 1.341475219940 -1.671302206952 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.360094519788 1.341475219940 -1.671302206952 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.915379651546 2.435806195909 -3.347710384779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.915379651546 2.435806195909 -3.347710384779 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.352140534849 -1.355747896687 -1.640807696346 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.352140534849 -1.355747896687 -1.640807696346 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.352140534849 -1.355747896687 -1.640807696346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.352140534849 -1.355747896687 -1.640807696346 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.926961550889 -2.469136719539 -3.311134735477 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.926961550889 -2.469136719539 -3.311134735477 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.703329456851 -4.595675648015 0.440317458183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.703329456851 -4.595675648015 0.440317458183 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.795589230603 4.606852207041 0.402524825251 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.795589230603 4.606852207041 0.402524825251 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.919303431816 -1.496224218757 -1.299491031403 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.919303431816 -1.496224218757 -1.299491031403 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.919303431816 -1.496224218757 -1.299491031403 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.919303431816 -1.496224218757 -1.299491031403 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.634123007038 -2.249794101716 -3.211646323759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.634123007038 -2.249794101716 -3.211646323759 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.775734513040 -2.195092097996 -0.689553576122 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.775734513040 -2.195092097996 -0.689553576122 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.944402634996 1.447619498132 -1.319975662683 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.944402634996 1.447619498132 -1.319975662683 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.944402634996 1.447619498132 -1.319975662683 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.944402634996 1.447619498132 -1.319975662683 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.649174466021 2.180561103157 -3.238601377319 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.649174466021 2.180561103157 -3.238601377319 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.821622528436 2.121641434871 -0.744824286056 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.821622528436 2.121641434871 -0.744824286056 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.505823780839 2.170169160543 -0.404837988311 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.505823780839 2.170169160543 -0.404837988311 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.505823780839 2.170169160543 -0.404837988311 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.505823780839 2.170169160543 -0.404837988311 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.508805563788 -2.159238763466 -0.364874060052 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.508805563788 -2.159238763466 -0.364874060052 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.508805563788 -2.159238763466 -0.364874060052 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.508805563788 -2.159238763466 -0.364874060052 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.667419435455 0.014700235248 0.702008622791 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.667419435455 0.014700235248 0.702008622791 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.667419435455 0.014700235248 0.702008622791 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.667419435455 0.014700235248 0.702008622791 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.394465504120 0.036358399374 2.757607356717 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.394465504120 0.036358399374 2.757607356717 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.691255652430 0.012371996874 0.245441340455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.691255652430 0.012371996874 0.245441340455 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8754833338 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.19D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.495219154 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.22D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.38D-02 3.64D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-04 2.37D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.27D-07 9.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.21D-10 2.56D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-13 6.49D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17032 -19.16917 -10.28588 -10.24511 -10.24467 Alpha occ. eigenvalues -- -10.19123 -10.19079 -10.18521 -10.18500 -10.17104 Alpha occ. eigenvalues -- -10.17021 -1.10212 -1.00859 -0.83194 -0.76173 Alpha occ. eigenvalues -- -0.73683 -0.72752 -0.63913 -0.61137 -0.60215 Alpha occ. eigenvalues -- -0.58833 -0.52822 -0.50118 -0.49397 -0.47460 Alpha occ. eigenvalues -- -0.45739 -0.44606 -0.42938 -0.40587 -0.39306 Alpha occ. eigenvalues -- -0.39267 -0.38480 -0.36638 -0.35004 -0.34347 Alpha occ. eigenvalues -- -0.33626 -0.32017 -0.31756 -0.27963 -0.20359 Alpha occ. eigenvalues -- -0.18909 Alpha virt. eigenvalues -- 0.00401 0.00992 0.08142 0.10928 0.11158 Alpha virt. eigenvalues -- 0.11822 0.13026 0.13788 0.14151 0.15265 Alpha virt. eigenvalues -- 0.16907 0.17034 0.17839 0.18313 0.19828 Alpha virt. eigenvalues -- 0.20022 0.20814 0.23590 0.24515 0.24802 Alpha virt. eigenvalues -- 0.29449 0.31072 0.32052 0.35543 0.42654 Alpha virt. eigenvalues -- 0.45901 0.47920 0.49134 0.50628 0.52353 Alpha virt. eigenvalues -- 0.53508 0.53882 0.56471 0.57657 0.57956 Alpha virt. eigenvalues -- 0.58370 0.60365 0.61166 0.64407 0.64977 Alpha virt. eigenvalues -- 0.67944 0.70606 0.72736 0.73513 0.75828 Alpha virt. eigenvalues -- 0.78616 0.80254 0.80710 0.83328 0.84251 Alpha virt. eigenvalues -- 0.84325 0.85033 0.85401 0.86159 0.87072 Alpha virt. eigenvalues -- 0.88288 0.88662 0.88773 0.89782 0.92715 Alpha virt. eigenvalues -- 0.94892 0.95760 0.96517 1.00678 1.02689 Alpha virt. eigenvalues -- 1.03505 1.06105 1.11781 1.11955 1.15270 Alpha virt. eigenvalues -- 1.15545 1.20770 1.21653 1.23485 1.24428 Alpha virt. eigenvalues -- 1.29301 1.36368 1.42107 1.44591 1.46183 Alpha virt. eigenvalues -- 1.46881 1.48601 1.53740 1.54189 1.60705 Alpha virt. eigenvalues -- 1.61423 1.69520 1.69675 1.73678 1.76358 Alpha virt. eigenvalues -- 1.76476 1.77174 1.85412 1.86383 1.86889 Alpha virt. eigenvalues -- 1.91307 1.94435 1.96658 1.98399 1.98503 Alpha virt. eigenvalues -- 1.99375 2.00914 2.02478 2.05431 2.08272 Alpha virt. eigenvalues -- 2.12356 2.13245 2.17113 2.17714 2.25775 Alpha virt. eigenvalues -- 2.25940 2.28205 2.28975 2.29344 2.33063 Alpha virt. eigenvalues -- 2.36428 2.39872 2.42577 2.45539 2.46006 Alpha virt. eigenvalues -- 2.48158 2.51628 2.54809 2.57404 2.60434 Alpha virt. eigenvalues -- 2.62417 2.66741 2.67851 2.68819 2.73578 Alpha virt. eigenvalues -- 2.78015 2.78229 2.84083 2.89426 2.92579 Alpha virt. eigenvalues -- 3.08350 3.10557 4.01019 4.12009 4.12696 Alpha virt. eigenvalues -- 4.25571 4.27840 4.36945 4.37590 4.45479 Alpha virt. eigenvalues -- 4.52265 4.62529 4.88075 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17032 -19.16917 -10.28588 -10.24511 -10.24467 1 1 C 1S 0.00000 -0.00001 -0.00002 -0.00012 0.00012 2 2S -0.00002 -0.00003 -0.00005 -0.00016 0.00030 3 2PX 0.00003 -0.00001 -0.00004 -0.00007 0.00004 4 2PY 0.00002 0.00001 0.00001 0.00003 0.00003 5 2PZ 0.00000 0.00000 -0.00003 0.00014 -0.00014 6 3S -0.00013 0.00039 0.00073 -0.00010 -0.00072 7 3PX -0.00002 0.00003 0.00001 0.00004 -0.00023 8 3PY 0.00010 -0.00005 0.00018 -0.00024 0.00112 9 3PZ 0.00006 -0.00013 -0.00021 -0.00003 -0.00033 10 4XX 0.00002 -0.00002 -0.00005 -0.00011 0.00015 11 4YY 0.00001 -0.00001 -0.00002 -0.00011 0.00012 12 4ZZ 0.00000 -0.00001 0.00001 -0.00013 0.00012 13 4XY 0.00001 -0.00001 0.00001 -0.00005 0.00007 14 4XZ -0.00001 0.00000 0.00001 -0.00002 0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 16 2 C 1S -0.00001 0.00001 0.00004 -0.00006 0.00016 17 2S -0.00011 0.00003 0.00012 -0.00044 0.00085 18 2PX 0.00004 0.00001 0.00002 -0.00007 0.00000 19 2PY 0.00000 0.00000 -0.00004 0.00006 -0.00011 20 2PZ 0.00001 0.00001 0.00002 -0.00003 0.00009 21 3S 0.00067 -0.00029 -0.00079 0.00178 -0.00359 22 3PX -0.00013 -0.00009 -0.00014 0.00106 -0.00124 23 3PY -0.00020 0.00015 0.00047 -0.00031 0.00110 24 3PZ -0.00032 -0.00011 -0.00034 -0.00002 -0.00026 25 4XX 0.00004 0.00000 0.00003 -0.00004 0.00008 26 4YY -0.00001 0.00000 0.00004 -0.00019 0.00025 27 4ZZ 0.00000 0.00001 0.00002 -0.00013 0.00018 28 4XY 0.00002 0.00001 0.00002 -0.00009 0.00014 29 4XZ 0.00000 -0.00001 -0.00002 -0.00009 0.00012 30 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00002 31 3 C 1S 0.00001 -0.00001 0.00004 -0.00005 -0.00015 32 2S 0.00004 -0.00011 0.00013 -0.00041 -0.00087 33 2PX 0.00001 0.00004 0.00002 -0.00006 0.00001 34 2PY 0.00000 0.00000 0.00004 -0.00006 -0.00010 35 2PZ 0.00001 0.00001 0.00001 -0.00003 -0.00010 36 3S -0.00032 0.00064 -0.00086 0.00169 0.00374 37 3PX -0.00009 -0.00015 -0.00015 0.00106 0.00133 38 3PY -0.00016 0.00018 -0.00051 0.00030 0.00114 39 3PZ -0.00012 -0.00034 -0.00035 -0.00004 0.00024 40 4XX 0.00000 0.00005 0.00003 -0.00004 -0.00007 41 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00025 42 4ZZ 0.00001 0.00001 0.00003 -0.00012 -0.00018 43 4XY -0.00001 -0.00002 -0.00003 0.00009 0.00014 44 4XZ -0.00001 0.00000 -0.00002 -0.00009 -0.00013 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00002 46 4 C 1S -0.00001 0.00000 -0.00003 -0.00012 -0.00013 47 2S -0.00003 -0.00002 -0.00006 -0.00015 -0.00031 48 2PX -0.00001 0.00003 -0.00004 -0.00007 -0.00005 49 2PY -0.00001 -0.00002 -0.00001 -0.00003 0.00003 50 2PZ 0.00000 -0.00001 -0.00003 0.00014 0.00015 51 3S 0.00041 -0.00010 0.00082 -0.00009 0.00074 52 3PX 0.00003 -0.00002 0.00002 0.00001 0.00021 53 3PY 0.00005 -0.00010 -0.00017 0.00021 0.00114 54 3PZ -0.00015 0.00004 -0.00025 -0.00006 0.00031 55 4XX -0.00003 0.00002 -0.00006 -0.00011 -0.00015 56 4YY -0.00001 0.00002 -0.00002 -0.00010 -0.00013 57 4ZZ -0.00001 0.00001 0.00001 -0.00013 -0.00013 58 4XY 0.00000 -0.00001 -0.00001 0.00005 0.00007 59 4XZ 0.00000 -0.00001 0.00001 -0.00003 -0.00002 60 4YZ 0.00000 0.00001 0.00000 0.00004 -0.00001 61 5 H 1S 0.00000 -0.00001 -0.00001 0.00007 0.00000 62 2S -0.00001 0.00001 -0.00011 -0.00005 0.00002 63 6 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 64 2S 0.00001 0.00000 -0.00011 -0.00005 -0.00003 65 7 C 1S 0.00001 -0.00001 -0.00014 0.72225 -0.68164 66 2S 0.00032 0.00004 -0.00038 0.03555 -0.03439 67 2PX 0.00029 -0.00004 0.00006 0.00048 -0.00039 68 2PY 0.00016 0.00002 0.00015 0.00020 0.00007 69 2PZ 0.00019 -0.00004 0.00000 0.00048 -0.00047 70 3S -0.00233 0.00037 0.00101 -0.00792 0.01814 71 3PX -0.00128 0.00049 0.00077 0.00015 -0.00021 72 3PY -0.00061 -0.00007 -0.00052 -0.00045 -0.00415 73 3PZ -0.00085 0.00047 0.00082 -0.00060 0.00177 74 4XX 0.00011 -0.00004 0.00010 -0.00645 0.00581 75 4YY 0.00010 -0.00010 -0.00004 -0.00662 0.00565 76 4ZZ 0.00004 -0.00004 -0.00005 -0.00644 0.00581 77 4XY 0.00008 0.00002 -0.00004 0.00011 -0.00001 78 4XZ 0.00005 -0.00001 0.00018 0.00022 -0.00021 79 4YZ 0.00005 0.00002 0.00000 -0.00007 0.00000 80 8 H 1S 0.00009 0.00005 0.00007 -0.00025 -0.00001 81 2S 0.00000 0.00014 0.00034 0.00166 -0.00123 82 9 C 1S -0.00001 0.00001 -0.00015 0.68135 0.72255 83 2S 0.00004 0.00031 -0.00039 0.03353 0.03644 84 2PX -0.00004 0.00030 0.00006 0.00045 0.00041 85 2PY -0.00002 -0.00015 -0.00015 -0.00019 0.00008 86 2PZ -0.00004 0.00019 0.00000 0.00045 0.00049 87 3S 0.00039 -0.00232 0.00102 -0.00725 -0.01880 88 3PX 0.00050 -0.00127 0.00076 0.00012 0.00021 89 3PY 0.00008 0.00060 0.00053 0.00063 -0.00411 90 3PZ 0.00049 -0.00083 0.00082 -0.00065 -0.00174 91 4XX -0.00004 0.00012 0.00010 -0.00609 -0.00617 92 4YY -0.00011 0.00010 -0.00004 -0.00626 -0.00601 93 4ZZ -0.00004 0.00004 -0.00005 -0.00607 -0.00616 94 4XY -0.00002 -0.00008 0.00004 -0.00011 -0.00001 95 4XZ -0.00001 0.00006 0.00017 0.00020 0.00022 96 4YZ -0.00002 -0.00006 0.00000 0.00008 0.00001 97 10 H 1S 0.00005 0.00009 0.00007 -0.00024 0.00001 98 2S 0.00014 0.00001 0.00033 0.00157 0.00135 99 11 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00010 100 2S -0.00003 0.00002 -0.00015 -0.00008 -0.00008 101 12 H 1S -0.00001 0.00000 0.00000 -0.00010 0.00009 102 2S 0.00002 -0.00003 -0.00014 -0.00010 0.00008 103 13 C 1S 0.00000 0.00003 -0.00002 -0.00007 -0.00007 104 2S -0.00003 0.00014 -0.00006 -0.00011 -0.00015 105 2PX -0.00001 0.00003 -0.00003 -0.00013 -0.00015 106 2PY 0.00002 0.00001 -0.00004 -0.00003 0.00001 107 2PZ 0.00000 -0.00002 0.00001 0.00005 0.00000 108 3S 0.00027 -0.00088 0.00014 0.00032 0.00009 109 3PX 0.00017 -0.00050 0.00023 0.00033 0.00053 110 3PY 0.00017 -0.00006 0.00016 -0.00009 -0.00013 111 3PZ -0.00001 -0.00007 0.00008 -0.00023 -0.00045 112 4XX -0.00001 0.00002 -0.00001 -0.00005 -0.00006 113 4YY 0.00000 0.00004 -0.00003 -0.00006 -0.00006 114 4ZZ 0.00000 0.00003 -0.00002 -0.00003 -0.00005 115 4XY 0.00002 0.00001 0.00000 -0.00004 0.00001 116 4XZ 0.00000 -0.00002 0.00002 -0.00001 0.00000 117 4YZ 0.00000 0.00000 0.00001 -0.00003 -0.00005 118 14 H 1S -0.00002 0.00008 -0.00002 -0.00004 -0.00007 119 2S 0.00001 0.00000 0.00005 -0.00032 -0.00032 120 15 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 121 2S 0.00005 -0.00012 0.00009 0.00032 0.00041 122 16 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00006 123 2S 0.00014 -0.00003 -0.00005 -0.00012 0.00014 124 2PX 0.00003 -0.00001 -0.00003 -0.00013 0.00014 125 2PY -0.00001 -0.00002 0.00004 0.00003 0.00002 126 2PZ -0.00002 0.00000 0.00001 0.00005 0.00000 127 3S -0.00087 0.00026 0.00011 0.00034 -0.00003 128 3PX -0.00050 0.00017 0.00023 0.00036 -0.00050 129 3PY 0.00007 -0.00016 -0.00014 0.00007 -0.00012 130 3PZ -0.00007 0.00000 0.00008 -0.00026 0.00044 131 4XX 0.00002 -0.00001 -0.00001 -0.00006 0.00006 132 4YY 0.00003 0.00000 -0.00003 -0.00006 0.00006 133 4ZZ 0.00003 0.00000 -0.00002 -0.00003 0.00004 134 4XY -0.00001 -0.00002 0.00000 0.00004 0.00001 135 4XZ -0.00002 0.00000 0.00002 -0.00001 0.00000 136 4YZ 0.00000 0.00000 -0.00001 0.00003 -0.00005 137 17 H 1S 0.00008 -0.00002 -0.00002 -0.00004 0.00006 138 2S 0.00000 0.00001 0.00005 -0.00033 0.00029 139 18 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 140 2S -0.00012 0.00005 0.00009 0.00033 -0.00038 141 19 O 1S 0.99270 0.00191 -0.00007 -0.00003 0.00013 142 2S 0.02572 0.00011 0.00003 0.00012 0.00032 143 2PX -0.00030 0.00000 -0.00009 0.00010 -0.00007 144 2PY -0.00087 0.00003 0.00000 -0.00004 -0.00004 145 2PZ -0.00004 0.00002 -0.00006 0.00006 0.00000 146 3S 0.01338 -0.00019 0.00102 -0.00017 -0.00311 147 3PX -0.00039 0.00012 0.00060 -0.00023 0.00035 148 3PY -0.00042 -0.00012 0.00041 0.00079 0.00026 149 3PZ -0.00017 0.00000 0.00035 -0.00017 -0.00020 150 4XX -0.00823 0.00000 -0.00012 -0.00021 0.00046 151 4YY -0.00830 -0.00006 -0.00049 -0.00003 0.00037 152 4ZZ -0.00823 0.00000 0.00001 -0.00002 0.00026 153 4XY 0.00001 0.00000 0.00016 -0.00012 0.00019 154 4XZ -0.00003 -0.00002 -0.00019 -0.00031 0.00035 155 4YZ 0.00002 0.00000 0.00021 -0.00002 0.00012 156 20 O 1S -0.00190 0.99270 -0.00007 -0.00003 -0.00014 157 2S 0.00002 0.02572 0.00003 0.00011 -0.00032 158 2PX 0.00001 -0.00030 -0.00009 0.00009 0.00008 159 2PY -0.00003 0.00087 -0.00001 0.00004 -0.00004 160 2PZ 0.00002 -0.00005 -0.00006 0.00006 0.00001 161 3S -0.00025 0.01336 0.00101 -0.00020 0.00318 162 3PX 0.00013 -0.00039 0.00060 -0.00027 -0.00039 163 3PY 0.00011 0.00042 -0.00041 -0.00078 0.00022 164 3PZ 0.00000 -0.00017 0.00035 -0.00019 0.00015 165 4XX 0.00003 -0.00823 -0.00012 -0.00019 -0.00047 166 4YY -0.00002 -0.00830 -0.00050 -0.00001 -0.00037 167 4ZZ 0.00003 -0.00823 0.00002 -0.00002 -0.00028 168 4XY 0.00001 -0.00001 -0.00016 0.00010 0.00019 169 4XZ -0.00002 -0.00003 -0.00019 -0.00029 -0.00036 170 4YZ 0.00000 -0.00002 -0.00020 0.00002 0.00012 171 21 C 1S 0.00001 0.00001 0.99303 0.00004 0.00000 172 2S 0.00025 0.00026 0.04866 -0.00061 -0.00002 173 2PX -0.00013 -0.00013 -0.00078 -0.00006 0.00000 174 2PY 0.00031 -0.00031 0.00000 0.00000 0.00009 175 2PZ -0.00015 -0.00014 -0.00064 -0.00011 -0.00001 176 3S -0.00199 -0.00200 -0.01353 0.00297 0.00010 177 3PX 0.00039 0.00039 0.00053 -0.00159 -0.00006 178 3PY -0.00083 0.00084 -0.00001 -0.00002 0.00024 179 3PZ 0.00047 0.00046 -0.00006 -0.00079 -0.00001 180 4XX 0.00007 0.00006 -0.00876 0.00008 0.00000 181 4YY 0.00027 0.00027 -0.00875 0.00003 0.00000 182 4ZZ 0.00006 0.00006 -0.00879 -0.00002 0.00000 183 4XY -0.00009 0.00009 0.00000 0.00000 0.00002 184 4XZ 0.00006 0.00006 0.00007 0.00024 0.00001 185 4YZ -0.00011 0.00010 0.00000 0.00000 0.00003 186 22 H 1S 0.00010 0.00010 -0.00008 -0.00016 -0.00001 187 2S 0.00000 -0.00001 0.00283 -0.00019 -0.00002 188 23 H 1S 0.00012 0.00012 -0.00017 -0.00006 0.00000 189 2S 0.00007 0.00007 0.00243 0.00021 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -10.19123 -10.19079 -10.18521 -10.18500 -10.17104 1 1 C 1S -0.00022 0.01194 -0.00064 0.00031 0.90913 2 2S -0.00005 0.00017 -0.00030 0.00019 0.04542 3 2PX -0.00003 0.00011 0.00006 0.00000 0.00016 4 2PY 0.00004 -0.00013 0.00006 0.00006 0.00002 5 2PZ 0.00012 0.00008 0.00015 -0.00010 -0.00034 6 3S -0.00474 0.00895 0.00055 -0.00031 -0.01312 7 3PX 0.00094 -0.00132 -0.00009 -0.00005 -0.00011 8 3PY 0.00055 0.00024 -0.00007 0.00013 0.00071 9 3PZ 0.00295 -0.00478 -0.00058 0.00037 0.00192 10 4XX -0.00006 -0.00020 -0.00011 0.00005 -0.00860 11 4YY 0.00005 -0.00026 -0.00006 0.00006 -0.00844 12 4ZZ -0.00003 -0.00028 -0.00006 0.00003 -0.00843 13 4XY -0.00002 0.00005 0.00004 -0.00004 0.00003 14 4XZ 0.00000 -0.00003 0.00005 -0.00002 0.00012 15 4YZ 0.00003 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171 21 C 1S 1.99193 172 2S 0.71107 173 2PX 0.72296 174 2PY 0.53140 175 2PZ 0.73294 176 3S 0.44959 177 3PX 0.23394 178 3PY 0.10000 179 3PZ 0.24413 180 4XX 0.01362 181 4YY 0.00357 182 4ZZ 0.01410 183 4XY 0.01861 184 4XZ 0.00698 185 4YZ 0.01911 186 22 H 1S 0.54207 187 2S 0.31367 188 23 H 1S 0.54083 189 2S 0.31498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883141 0.501508 -0.042691 0.570158 0.367639 -0.050483 2 C 0.501508 5.022433 -0.020903 -0.043273 -0.049776 0.005860 3 C -0.042691 -0.020903 5.027120 0.497269 0.005880 -0.049586 4 C 0.570158 -0.043273 0.497269 4.892861 -0.050903 0.367810 5 H 0.367639 -0.049776 0.005880 -0.050903 0.613420 -0.007540 6 H -0.050483 0.005860 -0.049586 0.367810 -0.007540 0.612638 7 C -0.012415 0.178406 -0.012085 -0.029987 0.001046 0.000156 8 H 0.000363 -0.029719 0.002022 0.001134 -0.000102 0.000011 9 C -0.028793 -0.010913 0.184007 -0.015331 0.000180 0.000985 10 H 0.001092 0.001991 -0.031595 0.000538 0.000011 -0.000104 11 H 0.007202 0.000259 0.361414 -0.038597 -0.000139 -0.007180 12 H -0.038646 0.361656 0.000228 0.007166 -0.007208 -0.000140 13 C -0.028960 -0.038723 0.362753 -0.027301 -0.000156 0.005015 14 H 0.000753 0.001845 -0.038306 0.004190 0.000016 -0.000178 15 H 0.002275 0.002129 -0.033245 -0.005492 0.000000 0.000017 16 C -0.027540 0.365692 -0.038199 -0.029116 0.005042 -0.000140 17 H 0.004093 -0.038166 0.001695 0.000763 -0.000179 0.000016 18 H -0.005390 -0.033945 0.002340 0.002182 0.000018 0.000000 19 O 0.002199 -0.022932 -0.000245 0.002071 -0.000076 -0.000016 20 O 0.001805 -0.000172 -0.024499 0.002471 -0.000018 -0.000021 21 C 0.000199 0.001044 0.001028 0.000216 0.000014 0.000016 22 H -0.000493 0.001142 0.001221 -0.000672 0.000488 0.000484 23 H 0.000227 -0.000121 -0.000129 0.000246 -0.000003 -0.000002 7 8 9 10 11 12 1 C -0.012415 0.000363 -0.028793 0.001092 0.007202 -0.038646 2 C 0.178406 -0.029719 -0.010913 0.001991 0.000259 0.361656 3 C -0.012085 0.002022 0.184007 -0.031595 0.361414 0.000228 4 C -0.029987 0.001134 -0.015331 0.000538 -0.038597 0.007166 5 H 0.001046 -0.000102 0.000180 0.000011 -0.000139 -0.007208 6 H 0.000156 0.000011 0.000985 -0.000104 -0.007180 -0.000140 7 C 4.919278 0.359923 0.440462 -0.041819 0.001351 -0.013206 8 H 0.359923 0.576380 -0.042006 -0.001844 -0.000065 0.000326 9 C 0.440462 -0.042006 4.921650 0.360022 -0.014420 0.001191 10 H -0.041819 -0.001844 0.360022 0.578194 0.000226 -0.000059 11 H 0.001351 -0.000065 -0.014420 0.000226 0.610336 -0.000009 12 H -0.013206 0.000326 0.001191 -0.000059 -0.000009 0.610002 13 C -0.011067 0.000451 -0.021940 -0.001342 -0.048747 0.005364 14 H 0.001149 -0.000557 -0.005896 0.007309 -0.001090 -0.000162 15 H 0.000303 0.000018 0.002614 -0.000290 -0.001293 -0.000116 16 C -0.019309 -0.001369 -0.010731 0.000357 0.005372 -0.049051 17 H -0.006125 0.007193 0.001153 -0.000569 -0.000166 -0.001102 18 H 0.002488 -0.000287 0.000315 0.000020 -0.000112 -0.001209 19 O 0.249758 -0.035872 -0.040480 0.002083 -0.000015 0.000880 20 O -0.040443 0.002081 0.247769 -0.035837 0.000964 -0.000013 21 C -0.061640 0.005460 -0.061414 0.005438 -0.000107 -0.000094 22 H 0.003015 -0.000422 0.002961 -0.000432 0.000000 -0.000002 23 H 0.004485 0.000182 0.004515 0.000192 0.000001 0.000001 13 14 15 16 17 18 1 C -0.028960 0.000753 0.002275 -0.027540 0.004093 -0.005390 2 C -0.038723 0.001845 0.002129 0.365692 -0.038166 -0.033945 3 C 0.362753 -0.038306 -0.033245 -0.038199 0.001695 0.002340 4 C -0.027301 0.004190 -0.005492 -0.029116 0.000763 0.002182 5 H -0.000156 0.000016 0.000000 0.005042 -0.000179 0.000018 6 H 0.005015 -0.000178 0.000017 -0.000140 0.000016 0.000000 7 C -0.011067 0.001149 0.000303 -0.019309 -0.006125 0.002488 8 H 0.000451 -0.000557 0.000018 -0.001369 0.007193 -0.000287 9 C -0.021940 -0.005896 0.002614 -0.010731 0.001153 0.000315 10 H -0.001342 0.007309 -0.000290 0.000357 -0.000569 0.000020 11 H -0.048747 -0.001090 -0.001293 0.005372 -0.000166 -0.000112 12 H 0.005364 -0.000162 -0.000116 -0.049051 -0.001102 -0.001209 13 C 5.078245 0.358864 0.366263 0.336440 -0.029466 -0.035780 14 H 0.358864 0.621819 -0.042137 -0.029693 -0.011133 0.004727 15 H 0.366263 -0.042137 0.603191 -0.035294 0.004747 -0.010313 16 C 0.336440 -0.029693 -0.035294 5.072906 0.359171 0.366560 17 H -0.029466 -0.011133 0.004747 0.359171 0.621926 -0.042617 18 H -0.035780 0.004727 -0.010313 0.366560 -0.042617 0.604580 19 O 0.000176 -0.000003 0.000000 0.000512 0.000123 -0.000023 20 O 0.000617 0.000124 -0.000025 0.000161 -0.000004 0.000000 21 C -0.000048 -0.000008 0.000002 -0.000040 -0.000009 0.000002 22 H -0.000034 -0.000002 0.000001 -0.000028 -0.000002 0.000001 23 H 0.000004 0.000000 0.000000 0.000003 0.000000 0.000000 19 20 21 22 23 1 C 0.002199 0.001805 0.000199 -0.000493 0.000227 2 C -0.022932 -0.000172 0.001044 0.001142 -0.000121 3 C -0.000245 -0.024499 0.001028 0.001221 -0.000129 4 C 0.002071 0.002471 0.000216 -0.000672 0.000246 5 H -0.000076 -0.000018 0.000014 0.000488 -0.000003 6 H -0.000016 -0.000021 0.000016 0.000484 -0.000002 7 C 0.249758 -0.040443 -0.061640 0.003015 0.004485 8 H -0.035872 0.002081 0.005460 -0.000422 0.000182 9 C -0.040480 0.247769 -0.061414 0.002961 0.004515 10 H 0.002083 -0.035837 0.005438 -0.000432 0.000192 11 H -0.000015 0.000964 -0.000107 0.000000 0.000001 12 H 0.000880 -0.000013 -0.000094 -0.000002 0.000001 13 C 0.000176 0.000617 -0.000048 -0.000034 0.000004 14 H -0.000003 0.000124 -0.000008 -0.000002 0.000000 15 H 0.000000 -0.000025 0.000002 0.000001 0.000000 16 C 0.000512 0.000161 -0.000040 -0.000028 0.000003 17 H 0.000123 -0.000004 -0.000009 -0.000002 0.000000 18 H -0.000023 0.000000 0.000002 0.000001 0.000000 19 O 8.182341 -0.044275 0.260810 -0.045264 -0.036266 20 O -0.044275 8.186228 0.262479 -0.045306 -0.036510 21 C 0.260810 0.262479 4.658252 0.365578 0.356776 22 H -0.045264 -0.045306 0.365578 0.643869 -0.070366 23 H -0.036266 -0.036510 0.356776 -0.070366 0.632580 Mulliken charges: 1 1 C -0.107243 2 C -0.155322 3 C -0.155494 4 C -0.108400 5 H 0.122347 6 H 0.122382 7 C 0.086277 8 H 0.156701 9 C 0.084101 10 H 0.156421 11 H 0.124813 12 H 0.124204 13 C -0.270631 14 H 0.128372 15 H 0.146644 16 C -0.271706 17 H 0.128656 18 H 0.146443 19 O -0.475485 20 O -0.477575 21 C 0.206045 22 H 0.144264 23 H 0.144187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015104 2 C -0.031118 3 C -0.030681 4 C 0.013981 7 C 0.242978 9 C 0.240522 13 C 0.004385 16 C 0.003393 19 O -0.475485 20 O -0.477575 21 C 0.494496 APT charges: 1 1 C -0.462202 2 C -0.559032 3 C -0.559490 4 C -0.463756 5 H 0.499520 6 H 0.498590 7 C -0.386306 8 H 0.480011 9 C -0.384896 10 H 0.479186 11 H 0.480244 12 H 0.482524 13 C -0.930358 14 H 0.398574 15 H 0.568947 16 C -0.931706 17 H 0.397153 18 H 0.571016 19 O -0.283023 20 O -0.290108 21 C -0.598941 22 H 0.346363 23 H 0.647687 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.037318 2 C -0.076508 3 C -0.079246 4 C 0.034834 7 C 0.093705 9 C 0.094290 13 C 0.037164 16 C 0.036464 19 O -0.283023 20 O -0.290108 21 C 0.395110 Electronic spatial extent (au): = 1474.3299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3516 Y= -0.0002 Z= -0.6335 Tot= 0.7245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6735 YY= -66.7267 ZZ= -61.9092 XY= 0.0228 XZ= 3.1392 YZ= 0.0514 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2370 YY= -2.2902 ZZ= 2.5273 XY= 0.0228 XZ= 3.1392 YZ= 0.0514 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.2827 YYY= -0.0054 ZZZ= -2.9844 XYY= -4.5976 XXY= 0.1429 XXZ= 2.1364 XZZ= 10.4225 YZZ= 0.1143 YYZ= -1.4693 XYZ= 0.0826 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1017.6183 YYYY= -452.9030 ZZZZ= -381.0127 XXXY= 0.5210 XXXZ= 17.5950 YYYX= -0.2308 YYYZ= 0.0677 ZZZX= 4.9045 ZZZY= -0.0934 XXYY= -276.8557 XXZZ= -254.0223 YYZZ= -135.0751 XXYZ= 0.0916 YYXZ= 0.4941 ZZXY= -0.0473 N-N= 6.498754833338D+02 E-N=-2.464635503432D+03 KE= 4.957120895815D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170324 29.026096 2 O -19.169172 29.026110 3 O -10.285883 15.888253 4 O -10.245110 15.883921 5 O -10.244667 15.893178 6 O -10.191228 15.889433 7 O -10.190788 15.888893 8 O -10.185207 15.883110 9 O -10.185001 15.888706 10 O -10.171036 15.877363 11 O -10.170211 15.885236 12 O -1.102123 2.296829 13 O -1.008591 2.782302 14 O -0.831940 1.381855 15 O -0.761726 1.704336 16 O -0.736830 1.478361 17 O -0.727520 1.487856 18 O -0.639126 1.850723 19 O -0.611369 1.797085 20 O -0.602149 1.407563 21 O -0.588329 1.419591 22 O -0.528222 1.313184 23 O -0.501184 1.201183 24 O -0.493970 1.081787 25 O -0.474602 1.368088 26 O -0.457392 1.102274 27 O -0.446057 1.539386 28 O -0.429383 1.484279 29 O -0.405873 1.384981 30 O -0.393059 1.318422 31 O -0.392671 1.219727 32 O -0.384796 1.551087 33 O -0.366381 1.713291 34 O -0.350037 1.976856 35 O -0.343466 1.476298 36 O -0.336263 2.005599 37 O -0.320168 1.437822 38 O -0.317559 1.407293 39 O -0.279626 1.494585 40 O -0.203586 1.447054 41 O -0.189090 1.696048 42 V 0.004005 1.596784 43 V 0.009924 1.596472 44 V 0.081418 0.916089 45 V 0.109279 1.200024 46 V 0.111580 1.782263 47 V 0.118219 0.948032 48 V 0.130260 1.015790 49 V 0.137880 1.806333 50 V 0.141515 1.184090 51 V 0.152654 1.359479 52 V 0.169071 1.285094 53 V 0.170340 1.249519 54 V 0.178392 1.369349 55 V 0.183134 1.639661 56 V 0.198284 1.217206 57 V 0.200220 1.222574 58 V 0.208137 2.433216 59 V 0.235898 1.343083 60 V 0.245147 1.448331 61 V 0.248020 1.260101 62 V 0.294486 1.505588 63 V 0.310720 1.638421 64 V 0.320517 1.627305 65 V 0.355430 2.526243 66 V 0.426536 1.909715 67 V 0.459012 2.017296 68 V 0.479202 1.846519 69 V 0.491345 1.771952 70 V 0.506276 1.813804 71 V 0.523533 2.440472 72 V 0.535079 1.813336 73 V 0.538824 2.641304 74 V 0.564713 2.075627 75 V 0.576569 1.909283 76 V 0.579562 2.338813 77 V 0.583703 2.152153 78 V 0.603650 1.936877 79 V 0.611660 1.964327 80 V 0.644067 2.595237 81 V 0.649769 2.615465 82 V 0.679440 2.420299 83 V 0.706057 2.289872 84 V 0.727359 2.405986 85 V 0.735129 2.429837 86 V 0.758281 2.566172 87 V 0.786163 2.299217 88 V 0.802543 2.603623 89 V 0.807095 2.368125 90 V 0.833283 2.445599 91 V 0.842514 2.745795 92 V 0.843251 2.621068 93 V 0.850333 2.586339 94 V 0.854012 2.522072 95 V 0.861593 2.810862 96 V 0.870724 2.502281 97 V 0.882881 2.687713 98 V 0.886619 2.702748 99 V 0.887734 2.403296 100 V 0.897824 2.663811 101 V 0.927151 2.657610 102 V 0.948921 2.566821 103 V 0.957603 2.570170 104 V 0.965173 2.761032 105 V 1.006785 2.565903 106 V 1.026887 2.499015 107 V 1.035053 2.538935 108 V 1.061046 3.092244 109 V 1.117809 2.794905 110 V 1.119555 2.464551 111 V 1.152704 2.687942 112 V 1.155447 2.428319 113 V 1.207698 2.877896 114 V 1.216532 2.518152 115 V 1.234849 2.352298 116 V 1.244282 2.417908 117 V 1.293010 2.439906 118 V 1.363682 3.113710 119 V 1.421072 2.561323 120 V 1.445907 2.630481 121 V 1.461835 2.702247 122 V 1.468813 2.632032 123 V 1.486007 2.601136 124 V 1.537400 2.774264 125 V 1.541887 2.779585 126 V 1.607049 2.804623 127 V 1.614228 2.787492 128 V 1.695203 2.932870 129 V 1.696747 2.851898 130 V 1.736776 2.948479 131 V 1.763583 2.944507 132 V 1.764756 3.065989 133 V 1.771745 3.009396 134 V 1.854122 3.097235 135 V 1.863826 3.192653 136 V 1.868890 3.288502 137 V 1.913069 3.218885 138 V 1.944351 3.312993 139 V 1.966582 3.376345 140 V 1.983991 3.906134 141 V 1.985035 3.515783 142 V 1.993748 3.542750 143 V 2.009142 3.592107 144 V 2.024778 3.608657 145 V 2.054314 3.496352 146 V 2.082721 3.442417 147 V 2.123556 3.498452 148 V 2.132454 3.486969 149 V 2.171134 3.687769 150 V 2.177139 3.635936 151 V 2.257753 3.672671 152 V 2.259395 3.546686 153 V 2.282055 3.560449 154 V 2.289747 3.672138 155 V 2.293439 3.588017 156 V 2.330633 3.678685 157 V 2.364277 3.694652 158 V 2.398716 3.788064 159 V 2.425771 3.797405 160 V 2.455394 3.792729 161 V 2.460057 3.829157 162 V 2.481576 3.900383 163 V 2.516284 3.995565 164 V 2.548095 3.988656 165 V 2.574038 4.358879 166 V 2.604336 4.296339 167 V 2.624166 4.326082 168 V 2.667408 4.200613 169 V 2.678511 4.358997 170 V 2.688190 4.238041 171 V 2.735784 4.302154 172 V 2.780146 4.441368 173 V 2.782294 4.440281 174 V 2.840829 4.405297 175 V 2.894261 4.670416 176 V 2.925791 4.717015 177 V 3.083499 4.766183 178 V 3.105566 4.996592 179 V 4.010191 10.867683 180 V 4.120095 10.744669 181 V 4.126960 10.161013 182 V 4.255709 10.399946 183 V 4.278395 10.245230 184 V 4.369452 10.481442 185 V 4.375901 10.216850 186 V 4.454790 10.394424 187 V 4.522645 10.551835 188 V 4.625290 10.658207 189 V 4.880749 11.564847 Total kinetic energy from orbitals= 4.957120895815D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 173.717 -0.246 170.147 -25.781 -0.688 164.859 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 -0.000013060 -0.000015194 0.000032229 2 6 -0.017206600 0.006296321 -0.010983799 3 6 -0.017207888 -0.006294916 -0.011180156 4 6 -0.000033435 0.000005170 0.000017082 5 1 -0.000003473 -0.000005273 -0.000003900 6 1 -0.000001962 0.000005785 -0.000002844 7 6 0.017252530 -0.006272535 0.010993726 8 1 -0.000010992 0.000008342 -0.000013675 9 6 0.017327763 0.006269941 0.011147152 10 1 0.000005028 -0.000000138 -0.000003034 11 1 -0.000008447 0.000003403 -0.000002226 12 1 -0.000010981 -0.000001621 -0.000016953 13 6 -0.000007136 0.000009924 -0.000009679 14 1 0.000001087 0.000004219 0.000000703 15 1 0.000003494 -0.000001699 -0.000007385 16 6 -0.000002942 0.000000037 -0.000016610 17 1 0.000004315 -0.000000861 0.000002998 18 1 -0.000001133 -0.000000703 0.000003798 19 8 -0.000039507 -0.000040922 -0.000010043 20 8 -0.000026826 0.000027487 0.000022855 21 6 -0.000034012 0.000011826 0.000043176 22 1 0.000004680 -0.000000523 -0.000007177 23 1 0.000009495 -0.000008068 -0.000006239 ------------------------------------------------------------------- Cartesian Forces: Max 0.017327763 RMS 0.005162266 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021075688 RMS 0.002396346 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 --- -0.04372 -0.00079 0.00086 0.00176 0.00359 Eigenvalues --- 0.01386 0.01425 0.01587 0.01612 0.02220 Eigenvalues --- 0.02383 0.02492 0.02594 0.02893 0.03216 Eigenvalues --- 0.03656 0.04067 0.04281 0.04603 0.04669 Eigenvalues --- 0.04796 0.05361 0.05692 0.06023 0.07107 Eigenvalues --- 0.07292 0.08339 0.08431 0.08519 0.08914 Eigenvalues --- 0.09935 0.10303 0.10542 0.11557 0.11762 Eigenvalues --- 0.11805 0.13131 0.14980 0.18353 0.18472 Eigenvalues --- 0.24491 0.24967 0.26778 0.27288 0.28748 Eigenvalues --- 0.32122 0.32272 0.32350 0.32645 0.33046 Eigenvalues --- 0.33255 0.33547 0.34749 0.35054 0.35332 Eigenvalues --- 0.35415 0.35605 0.35970 0.36126 0.36771 Eigenvalues --- 0.38263 0.41317 0.44485 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D60 D58 1 -0.60332 -0.59629 0.13555 0.13110 -0.13051 D67 D63 D34 D6 D33 1 -0.11974 0.11788 -0.10930 0.10880 -0.10495 RFO step: Lambda0=1.189523592D-02 Lambda=-4.39229689D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.02790669 RMS(Int)= 0.00357082 Iteration 2 RMS(Cart)= 0.00564446 RMS(Int)= 0.00056950 Iteration 3 RMS(Cart)= 0.00000783 RMS(Int)= 0.00056947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67563 -0.00032 0.00000 -0.01518 -0.01527 2.66036 R2 2.61327 -0.00070 0.00000 0.01641 0.01661 2.62988 R3 2.05556 0.00000 0.00000 -0.00080 -0.00080 2.05476 R4 4.15740 -0.02097 0.00000 -0.09435 -0.09406 4.06334 R5 2.05775 0.00000 0.00000 0.00072 0.00072 2.05847 R6 2.87152 -0.00026 0.00000 0.00071 0.00063 2.87215 R7 2.67926 -0.00030 0.00000 -0.03164 -0.03135 2.64791 R8 4.08133 -0.02108 0.00000 0.24465 0.24412 4.32544 R9 2.05819 0.00000 0.00000 -0.00139 -0.00139 2.05680 R10 2.87359 -0.00027 0.00000 -0.00850 -0.00825 2.86534 R11 2.05522 0.00000 0.00000 0.00074 0.00074 2.05596 R12 2.05077 0.00000 0.00000 -0.00073 -0.00073 2.05004 R13 2.69741 0.00140 0.00000 -0.03139 -0.03143 2.66597 R14 2.62580 0.00004 0.00000 0.01071 0.01066 2.63646 R15 2.05193 0.00000 0.00000 -0.00590 -0.00590 2.04603 R16 2.63150 0.00005 0.00000 -0.01386 -0.01358 2.61792 R17 2.07498 0.00000 0.00000 -0.00016 -0.00016 2.07482 R18 2.07528 0.00000 0.00000 0.00160 0.00160 2.07688 R19 2.94402 -0.00072 0.00000 0.00004 0.00027 2.94429 R20 2.07497 0.00000 0.00000 0.00045 0.00045 2.07541 R21 2.07583 0.00000 0.00000 -0.00095 -0.00095 2.07488 R22 2.68709 0.00005 0.00000 -0.00335 -0.00371 2.68339 R23 2.68452 0.00005 0.00000 0.00730 0.00708 2.69159 R24 2.07375 -0.00001 0.00000 -0.00012 -0.00012 2.07363 R25 2.07470 -0.00001 0.00000 0.00070 0.00070 2.07540 A1 2.05736 -0.00041 0.00000 -0.00175 -0.00189 2.05547 A2 2.09938 0.00020 0.00000 0.00034 0.00016 2.09955 A3 2.10786 0.00013 0.00000 -0.00472 -0.00487 2.10299 A4 1.75396 -0.00041 0.00000 0.01583 0.01631 1.77027 A5 2.06190 -0.00027 0.00000 -0.00071 -0.00039 2.06152 A6 2.06481 0.00067 0.00000 0.00594 0.00516 2.06998 A7 1.77105 0.00065 0.00000 -0.02339 -0.02376 1.74729 A8 1.68593 -0.00040 0.00000 0.00423 0.00429 1.69022 A9 2.01563 -0.00030 0.00000 -0.00356 -0.00331 2.01232 A10 1.76832 -0.00041 0.00000 -0.04511 -0.04462 1.72370 A11 2.05826 -0.00028 0.00000 0.01660 0.01498 2.07324 A12 2.05879 0.00067 0.00000 0.02709 0.02465 2.08344 A13 1.76673 0.00064 0.00000 -0.00426 -0.00386 1.76287 A14 1.69946 -0.00040 0.00000 -0.04948 -0.04896 1.65050 A15 2.01192 -0.00029 0.00000 0.01337 0.01183 2.02375 A16 2.05415 -0.00039 0.00000 0.01097 0.01135 2.06551 A17 2.10869 0.00012 0.00000 -0.00840 -0.00858 2.10011 A18 2.10056 0.00020 0.00000 -0.00342 -0.00363 2.09693 A19 1.66024 -0.00039 0.00000 -0.02607 -0.02631 1.63392 A20 1.85953 0.00100 0.00000 0.03793 0.03767 1.89721 A21 1.89455 -0.00042 0.00000 -0.02197 -0.02207 1.87249 A22 2.14383 -0.00010 0.00000 0.00649 0.00660 2.15043 A23 1.98566 0.00017 0.00000 0.00260 0.00209 1.98775 A24 1.88865 -0.00024 0.00000 -0.00252 -0.00193 1.88672 A25 1.87630 0.00104 0.00000 -0.03667 -0.03689 1.83941 A26 1.66889 -0.00041 0.00000 -0.05583 -0.05400 1.61488 A27 1.89294 -0.00043 0.00000 -0.01721 -0.01690 1.87604 A28 2.13409 -0.00010 0.00000 0.04831 0.04551 2.17960 A29 1.88429 -0.00026 0.00000 0.01698 0.01590 1.90018 A30 1.98105 0.00019 0.00000 0.02060 0.01757 1.99862 A31 1.91995 0.00014 0.00000 0.00263 0.00244 1.92239 A32 1.89193 0.00011 0.00000 -0.00123 -0.00118 1.89075 A33 1.95716 -0.00038 0.00000 0.00445 0.00464 1.96181 A34 1.84573 -0.00006 0.00000 -0.00449 -0.00446 1.84128 A35 1.93682 -0.00019 0.00000 0.00128 0.00129 1.93811 A36 1.90833 0.00042 0.00000 -0.00329 -0.00344 1.90489 A37 1.95737 -0.00035 0.00000 0.00294 0.00281 1.96018 A38 1.91967 0.00013 0.00000 0.00111 0.00125 1.92092 A39 1.89348 0.00010 0.00000 -0.00384 -0.00390 1.88957 A40 1.93738 -0.00020 0.00000 -0.00070 -0.00062 1.93676 A41 1.90759 0.00042 0.00000 0.00020 0.00020 1.90779 A42 1.84436 -0.00006 0.00000 0.00000 -0.00002 1.84434 A43 1.87420 0.00017 0.00000 -0.00297 -0.00324 1.87096 A44 1.87460 0.00018 0.00000 -0.00540 -0.00490 1.86970 A45 1.87477 0.00007 0.00000 0.00026 -0.00007 1.87470 A46 1.92094 0.00010 0.00000 0.00398 0.00409 1.92502 A47 1.90916 -0.00015 0.00000 0.00382 0.00388 1.91303 A48 1.92367 0.00010 0.00000 -0.00704 -0.00698 1.91668 A49 1.90990 -0.00013 0.00000 -0.00044 -0.00033 1.90957 A50 1.92468 0.00001 0.00000 -0.00051 -0.00054 1.92415 D1 -1.11293 0.00079 0.00000 -0.02357 -0.02392 -1.13686 D2 -3.01843 0.00038 0.00000 -0.00529 -0.00559 -3.02402 D3 0.69247 0.00029 0.00000 -0.00721 -0.00722 0.68524 D4 1.82434 0.00042 0.00000 -0.05744 -0.05760 1.76674 D5 -0.08117 0.00000 0.00000 -0.03916 -0.03926 -0.12043 D6 -2.65345 -0.00009 0.00000 -0.04108 -0.04090 -2.69434 D7 0.00635 -0.00001 0.00000 -0.03125 -0.03097 -0.02463 D8 2.93626 -0.00037 0.00000 -0.03604 -0.03583 2.90044 D9 -2.92989 0.00036 0.00000 0.00218 0.00215 -2.92773 D10 0.00003 0.00000 0.00000 -0.00262 -0.00270 -0.00267 D11 -3.09346 0.00027 0.00000 0.01580 0.01527 -3.07819 D12 0.98228 0.00021 0.00000 0.00750 0.00741 0.98969 D13 -1.04809 0.00018 0.00000 0.00159 0.00148 -1.04661 D14 -0.96759 0.00006 0.00000 0.01260 0.01225 -0.95534 D15 3.10815 0.00000 0.00000 0.00429 0.00439 3.11255 D16 1.07778 -0.00004 0.00000 -0.00161 -0.00154 1.07624 D17 1.08739 -0.00022 0.00000 0.00455 0.00446 1.09185 D18 -1.12006 -0.00027 0.00000 -0.00376 -0.00339 -1.12345 D19 3.13275 -0.00031 0.00000 -0.00966 -0.00932 3.12343 D20 -0.65192 -0.00031 0.00000 0.00424 0.00410 -0.64782 D21 -2.81694 0.00011 0.00000 0.00222 0.00196 -2.81498 D22 1.45675 0.00006 0.00000 0.00377 0.00349 1.46025 D23 1.19282 -0.00084 0.00000 0.02685 0.02724 1.22006 D24 -0.97219 -0.00042 0.00000 0.02483 0.02510 -0.94709 D25 -2.98168 -0.00048 0.00000 0.02638 0.02663 -2.95506 D26 3.04425 -0.00040 0.00000 0.00156 0.00168 3.04593 D27 0.87923 0.00002 0.00000 -0.00045 -0.00046 0.87878 D28 -1.13026 -0.00003 0.00000 0.00109 0.00107 -1.12919 D29 1.12073 -0.00078 0.00000 -0.00968 -0.00991 1.11082 D30 -1.81022 -0.00041 0.00000 -0.00427 -0.00443 -1.81465 D31 3.02869 -0.00037 0.00000 -0.03669 -0.03707 2.99162 D32 0.09774 0.00000 0.00000 -0.03128 -0.03159 0.06615 D33 -0.70727 -0.00029 0.00000 0.06666 0.06715 -0.64013 D34 2.64497 0.00008 0.00000 0.07206 0.07262 2.71759 D35 -0.98142 -0.00021 0.00000 0.00432 0.00384 -0.97758 D36 3.09539 -0.00027 0.00000 -0.01020 -0.01145 3.08394 D37 1.05183 -0.00018 0.00000 -0.00410 -0.00470 1.04714 D38 -3.10694 0.00001 0.00000 0.00403 0.00427 -3.10268 D39 0.96987 -0.00006 0.00000 -0.01049 -0.01103 0.95884 D40 -1.07369 0.00004 0.00000 -0.00439 -0.00428 -1.07796 D41 1.12227 0.00027 0.00000 0.00551 0.00632 1.12859 D42 -1.08410 0.00021 0.00000 -0.00902 -0.00897 -1.09307 D43 -3.12766 0.00030 0.00000 -0.00291 -0.00222 -3.12988 D44 2.83779 -0.00010 0.00000 -0.05901 -0.05952 2.77827 D45 -1.43498 -0.00005 0.00000 -0.06363 -0.06418 -1.49917 D46 0.67344 0.00032 0.00000 -0.06577 -0.06635 0.60709 D47 0.96994 0.00041 0.00000 0.01517 0.01542 0.98536 D48 2.98036 0.00047 0.00000 0.01054 0.01076 2.99111 D49 -1.19441 0.00083 0.00000 0.00840 0.00859 -1.18582 D50 -0.88275 -0.00003 0.00000 0.04257 0.04272 -0.84003 D51 1.12767 0.00003 0.00000 0.03794 0.03805 1.16572 D52 -3.04710 0.00039 0.00000 0.03580 0.03589 -3.01121 D53 -0.00169 0.00000 0.00000 -0.00172 -0.00168 -0.00337 D54 1.89550 0.00021 0.00000 -0.07643 -0.07784 1.81766 D55 -2.04062 0.00009 0.00000 0.02882 0.02914 -2.01148 D56 -1.87986 -0.00022 0.00000 -0.00051 -0.00027 -1.88013 D57 0.01733 0.00000 0.00000 -0.07521 -0.07643 -0.05911 D58 2.36440 -0.00013 0.00000 0.03004 0.03055 2.39495 D59 2.03262 -0.00009 0.00000 -0.00897 -0.00883 2.02379 D60 -2.35337 0.00012 0.00000 -0.08367 -0.08500 -2.43837 D61 -0.00630 0.00000 0.00000 0.02158 0.02198 0.01568 D62 1.88140 0.00068 0.00000 0.02889 0.02864 1.91004 D63 -2.57754 0.00007 0.00000 -0.01273 -0.01313 -2.59068 D64 -0.13011 -0.00015 0.00000 -0.00295 -0.00303 -0.13315 D65 -1.88779 -0.00071 0.00000 0.01105 0.01133 -1.87645 D66 0.14031 0.00015 0.00000 -0.03217 -0.03251 0.10780 D67 2.56391 -0.00008 0.00000 0.07693 0.07632 2.64023 D68 -0.01210 0.00000 0.00000 0.03174 0.03150 0.01941 D69 2.14302 -0.00024 0.00000 0.03481 0.03473 2.17774 D70 -2.11260 -0.00018 0.00000 0.03453 0.03447 -2.07813 D71 -2.16701 0.00025 0.00000 0.02413 0.02394 -2.14307 D72 -0.01190 0.00000 0.00000 0.02720 0.02717 0.01527 D73 2.01567 0.00007 0.00000 0.02692 0.02691 2.04258 D74 2.08682 0.00018 0.00000 0.03083 0.03068 2.11750 D75 -2.04125 -0.00006 0.00000 0.03391 0.03391 -2.00734 D76 -0.01368 0.00000 0.00000 0.03363 0.03365 0.01996 D77 0.21625 0.00028 0.00000 -0.01751 -0.01757 0.19868 D78 -1.87832 0.00006 0.00000 -0.01144 -0.01142 -1.88974 D79 2.28767 0.00008 0.00000 -0.01578 -0.01588 2.27180 D80 -0.22021 -0.00028 0.00000 0.03124 0.03119 -0.18902 D81 1.87263 -0.00006 0.00000 0.03218 0.03209 1.90472 D82 -2.29115 -0.00007 0.00000 0.02676 0.02678 -2.26436 Item Value Threshold Converged? Maximum Force 0.021076 0.000450 NO RMS Force 0.002396 0.000300 NO Maximum Displacement 0.125780 0.001800 NO RMS Displacement 0.030024 0.001200 NO Predicted change in Energy= 2.670238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809544 -0.692316 1.473578 2 6 0 1.027366 -1.334341 0.239775 3 6 0 1.084740 1.377569 0.293900 4 6 0 0.824843 0.699149 1.492063 5 1 0 0.421324 -1.251134 2.321694 6 1 0 0.445570 1.241283 2.355725 7 6 0 -0.704176 -0.714856 -0.874437 8 1 0 -0.447035 -1.315802 -1.740236 9 6 0 -0.746648 0.695089 -0.897494 10 1 0 -0.480988 1.308719 -1.749050 11 1 0 0.959877 2.458431 0.265850 12 1 0 0.906371 -2.415988 0.195527 13 6 0 2.087942 0.799860 -0.685342 14 1 0 1.916007 1.210247 -1.689089 15 1 0 3.090960 1.143178 -0.395570 16 6 0 2.067507 -0.757913 -0.706726 17 1 0 1.900550 -1.134833 -1.724682 18 1 0 3.053191 -1.138065 -0.407612 19 8 0 -1.826936 -1.171102 -0.183275 20 8 0 -1.872167 1.120783 -0.211078 21 6 0 -2.468293 -0.033142 0.373566 22 1 0 -2.329610 -0.012582 1.461893 23 1 0 -3.538309 -0.055717 0.127160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407803 0.000000 3 C 2.398290 2.713056 0.000000 4 C 1.391672 2.396731 1.401212 0.000000 5 H 1.087333 2.169930 3.385579 2.157479 0.000000 6 H 2.156262 3.383720 2.162922 1.087965 2.492767 7 C 2.793748 2.150225 2.990564 3.152401 3.430685 8 H 3.506611 2.468733 3.706520 4.015651 4.154215 9 C 3.157310 2.925592 2.288925 2.859997 3.938923 10 H 4.006862 3.635425 2.574857 3.547053 4.892644 11 H 3.377634 3.793461 1.088412 2.148699 4.275208 12 H 2.147984 1.089293 3.799022 3.375164 2.472396 13 C 2.919216 2.556458 1.516271 2.519257 4.003305 14 H 3.853111 3.314382 2.156675 3.401704 4.937495 15 H 3.473847 3.286364 2.134298 2.982551 4.499246 16 C 2.518034 1.519878 2.554871 2.915804 3.482027 17 H 3.408076 2.159015 3.324512 3.855915 4.309848 18 H 2.961675 2.135791 3.270372 3.456827 3.793233 19 O 3.150465 2.890097 3.898881 3.651921 3.366891 20 O 3.649242 3.825989 3.010688 3.217504 4.159450 21 C 3.519766 3.732378 3.823675 3.554157 3.691692 22 H 3.211925 3.809187 3.867106 3.233890 3.137022 23 H 4.595860 4.742673 4.843004 4.633561 4.682275 6 7 8 9 10 6 H 0.000000 7 C 3.947447 0.000000 8 H 4.910429 1.084834 0.000000 9 C 3.507584 1.410773 2.200833 0.000000 10 H 4.208590 2.215765 2.624755 1.082711 0.000000 11 H 2.472557 3.760196 4.499846 2.715690 2.730888 12 H 4.272519 2.575372 2.605628 3.688627 4.424883 13 C 3.484297 3.182144 3.466256 2.844448 2.826625 14 H 4.303913 3.351871 3.459408 2.825198 2.399766 15 H 3.818028 4.252607 4.513548 3.896145 3.823365 16 C 4.000758 2.777087 2.775303 3.172865 3.442707 17 H 4.940912 2.771984 2.354601 3.322727 3.412222 18 H 4.482969 3.809835 3.749541 4.247259 4.502957 19 O 4.174974 1.395154 2.085472 2.271519 3.226877 20 O 3.460477 2.274602 3.210338 1.385343 2.082320 21 C 3.747494 2.265911 3.193565 2.260526 3.202416 22 H 3.173757 2.931495 3.936509 2.928015 3.933623 23 H 4.745525 3.077332 3.825044 3.067083 3.837846 11 12 13 14 15 11 H 0.000000 12 H 4.875220 0.000000 13 C 2.219944 3.537474 0.000000 14 H 2.508771 4.209599 1.097947 0.000000 15 H 2.590151 4.217759 1.099036 1.748772 0.000000 16 C 3.538024 2.216193 1.558053 2.204913 2.181380 17 H 4.214098 2.513355 2.204174 2.345401 2.893605 18 H 4.215483 2.570156 2.182749 2.906878 2.281587 19 O 4.597994 3.027244 4.411693 4.684861 5.439363 20 O 3.168160 4.516011 4.001297 4.067282 4.966606 21 C 4.239327 4.134974 4.751258 5.002264 5.734160 22 H 4.284524 4.225118 4.978498 5.426717 5.845386 23 H 5.154984 5.032966 5.748641 5.886509 6.757056 16 17 18 19 20 16 C 0.000000 17 H 1.098261 0.000000 18 H 1.097979 1.750218 0.000000 19 O 3.951129 4.033783 4.885393 0.000000 20 O 4.392744 4.648892 5.422192 2.292499 0.000000 21 C 4.718665 4.970227 5.684881 1.419986 1.424330 22 H 4.959140 5.413683 5.808297 2.073988 2.071859 23 H 5.710834 5.845939 6.701144 2.066217 2.067507 21 22 23 21 C 0.000000 22 H 1.097320 0.000000 23 H 1.098254 1.801202 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 -0.790834 0.668708 1.490977 2 6 0 -0.996234 1.347388 0.274789 3 6 0 -1.110930 -1.363190 0.257800 4 6 0 -0.835557 -0.722128 1.472956 5 1 0 -0.390042 1.196721 2.352870 6 1 0 -0.466992 -1.294660 2.321505 7 6 0 0.720713 0.720946 -0.857964 8 1 0 0.475495 1.349733 -1.707294 9 6 0 0.733316 -0.688488 -0.918087 10 1 0 0.453893 -1.273781 -1.785047 11 1 0 -1.008996 -2.445338 0.201196 12 1 0 -0.852422 2.427027 0.258761 13 6 0 -2.102645 -0.738884 -0.704395 14 1 0 -1.940421 -1.126297 -1.718832 15 1 0 -3.112419 -1.068428 -0.422192 16 6 0 -2.049272 0.818133 -0.684915 17 1 0 -1.875377 1.218059 -1.692882 18 1 0 -3.026396 1.211036 -0.374409 19 8 0 1.853557 1.135051 -0.156794 20 8 0 1.850250 -1.155756 -0.244815 21 6 0 2.471236 -0.030443 0.368998 22 1 0 2.333220 -0.076658 1.456622 23 1 0 3.541248 -0.024015 0.121622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9330959 1.0066001 0.9411338 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.8179354158 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.014589 -0.000295 0.008654 Ang= -1.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.492477650 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0095 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 0.000303376 0.000049094 0.000645840 2 6 -0.011431740 0.003993393 -0.007826414 3 6 -0.011587032 -0.003893780 -0.008488404 4 6 -0.000498807 -0.000402968 0.000964948 5 1 0.000053365 -0.000028353 0.000027036 6 1 0.000088656 0.000029274 0.000027889 7 6 0.011490189 -0.005552225 0.007366714 8 1 -0.000401239 0.000133001 -0.000247317 9 6 0.011216975 0.005134490 0.007091410 10 1 0.000116247 0.000061147 -0.000165228 11 1 0.000200736 0.000132476 0.000107309 12 1 0.000113860 -0.000002047 0.000073772 13 6 0.000411330 -0.000005923 -0.000060270 14 1 -0.000030969 0.000017654 -0.000004823 15 1 -0.000013440 -0.000028502 -0.000083564 16 6 0.000388453 -0.000064011 0.000252186 17 1 0.000024181 -0.000000474 0.000008532 18 1 0.000043450 0.000044542 0.000017098 19 8 -0.000019366 0.000038343 -0.000094738 20 8 -0.000330396 0.000245411 0.000495382 21 6 -0.000113060 0.000125779 -0.000047660 22 1 -0.000055749 -0.000022029 0.000013036 23 1 0.000030981 -0.000004295 -0.000072733 ------------------------------------------------------------------- Cartesian Forces: Max 0.011587032 RMS 0.003514076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013732159 RMS 0.001544852 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 --- -0.04343 0.00019 0.00095 0.00174 0.00360 Eigenvalues --- 0.01385 0.01425 0.01591 0.01616 0.02220 Eigenvalues --- 0.02383 0.02491 0.02593 0.02909 0.03204 Eigenvalues --- 0.03655 0.04066 0.04278 0.04597 0.04666 Eigenvalues --- 0.04792 0.05348 0.05681 0.06022 0.07105 Eigenvalues --- 0.07292 0.08336 0.08427 0.08519 0.08907 Eigenvalues --- 0.09934 0.10303 0.10542 0.11556 0.11760 Eigenvalues --- 0.11798 0.13122 0.14968 0.18353 0.18460 Eigenvalues --- 0.24486 0.24964 0.26775 0.27285 0.28747 Eigenvalues --- 0.32123 0.32283 0.32360 0.32660 0.33048 Eigenvalues --- 0.33255 0.33546 0.34755 0.35051 0.35334 Eigenvalues --- 0.35415 0.35609 0.35971 0.36127 0.36769 Eigenvalues --- 0.38264 0.41316 0.44494 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 R13 1 0.60657 0.59290 -0.13496 0.13296 -0.13251 D63 D67 D34 D6 D33 1 -0.11985 0.11920 0.10938 -0.10858 0.10666 RFO step: Lambda0=5.909508834D-03 Lambda=-1.82702597D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02666385 RMS(Int)= 0.00144130 Iteration 2 RMS(Cart)= 0.00196018 RMS(Int)= 0.00060657 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00060657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66036 0.00036 0.00000 -0.03921 -0.03895 2.62141 R2 2.62988 -0.00048 0.00000 0.02780 0.02805 2.65793 R3 2.05476 0.00002 0.00000 0.00028 0.00028 2.05504 R4 4.06334 -0.01322 0.00000 0.21186 0.21151 4.27485 R5 2.05847 -0.00001 0.00000 -0.00079 -0.00079 2.05767 R6 2.87215 0.00006 0.00000 -0.00766 -0.00742 2.86473 R7 2.64791 0.00084 0.00000 -0.03111 -0.03114 2.61676 R8 4.32544 -0.01373 0.00000 0.06833 0.06840 4.39385 R9 2.05680 0.00010 0.00000 0.00032 0.00032 2.05712 R10 2.86534 0.00014 0.00000 -0.00354 -0.00362 2.86172 R11 2.05596 0.00001 0.00000 -0.00041 -0.00041 2.05555 R12 2.05004 0.00003 0.00000 -0.00581 -0.00581 2.04423 R13 2.66597 0.00192 0.00000 -0.04688 -0.04669 2.61928 R14 2.63646 -0.00003 0.00000 -0.00763 -0.00732 2.62914 R15 2.04603 0.00019 0.00000 -0.00352 -0.00352 2.04251 R16 2.61792 0.00047 0.00000 0.00275 0.00287 2.62079 R17 2.07482 0.00002 0.00000 0.00065 0.00065 2.07547 R18 2.07688 -0.00004 0.00000 -0.00011 -0.00011 2.07677 R19 2.94429 -0.00036 0.00000 -0.00033 -0.00012 2.94417 R20 2.07541 -0.00001 0.00000 0.00006 0.00006 2.07547 R21 2.07488 0.00003 0.00000 0.00111 0.00111 2.07599 R22 2.68339 0.00032 0.00000 0.00487 0.00439 2.68778 R23 2.69159 0.00012 0.00000 0.00063 0.00005 2.69165 R24 2.07363 0.00001 0.00000 -0.00029 -0.00029 2.07334 R25 2.07540 -0.00001 0.00000 0.00200 0.00200 2.07740 A1 2.05547 -0.00026 0.00000 0.00885 0.00874 2.06421 A2 2.09955 0.00013 0.00000 -0.00323 -0.00333 2.09622 A3 2.10299 0.00008 0.00000 -0.01095 -0.01101 2.09198 A4 1.77027 -0.00019 0.00000 -0.03783 -0.03722 1.73304 A5 2.06152 -0.00025 0.00000 0.01409 0.01264 2.07416 A6 2.06998 0.00036 0.00000 0.02797 0.02592 2.09590 A7 1.74729 0.00043 0.00000 -0.01376 -0.01363 1.73367 A8 1.69022 -0.00014 0.00000 -0.04096 -0.04039 1.64983 A9 2.01232 -0.00017 0.00000 0.00889 0.00742 2.01974 A10 1.72370 -0.00023 0.00000 -0.01412 -0.01353 1.71018 A11 2.07324 -0.00019 0.00000 0.00578 0.00536 2.07860 A12 2.08344 0.00032 0.00000 0.02140 0.02020 2.10364 A13 1.76287 0.00040 0.00000 -0.02265 -0.02296 1.73991 A14 1.65050 -0.00008 0.00000 -0.02256 -0.02221 1.62828 A15 2.02375 -0.00017 0.00000 0.00116 0.00061 2.02436 A16 2.06551 -0.00033 0.00000 0.00504 0.00457 2.07008 A17 2.10011 0.00014 0.00000 -0.00897 -0.00894 2.09117 A18 2.09693 0.00016 0.00000 -0.00243 -0.00244 2.09449 A19 1.63392 -0.00001 0.00000 -0.06302 -0.06152 1.57240 A20 1.89721 0.00046 0.00000 -0.01670 -0.01690 1.88031 A21 1.87249 -0.00003 0.00000 -0.03329 -0.03299 1.83949 A22 2.15043 -0.00015 0.00000 0.04934 0.04711 2.19754 A23 1.98775 0.00012 0.00000 0.01943 0.01565 2.00340 A24 1.88672 -0.00028 0.00000 0.01500 0.01390 1.90063 A25 1.83941 0.00071 0.00000 0.01512 0.01489 1.85430 A26 1.61488 -0.00035 0.00000 -0.05964 -0.05926 1.55563 A27 1.87604 -0.00021 0.00000 -0.03704 -0.03696 1.83908 A28 2.17960 -0.00006 0.00000 0.03325 0.03253 2.21213 A29 1.90018 -0.00023 0.00000 0.00743 0.00740 1.90758 A30 1.99862 0.00019 0.00000 0.01338 0.01056 2.00918 A31 1.92239 0.00005 0.00000 0.00148 0.00169 1.92408 A32 1.89075 0.00012 0.00000 -0.00315 -0.00308 1.88768 A33 1.96181 -0.00024 0.00000 0.00555 0.00508 1.96689 A34 1.84128 -0.00005 0.00000 -0.00342 -0.00349 1.83778 A35 1.93811 -0.00009 0.00000 0.00047 0.00068 1.93878 A36 1.90489 0.00023 0.00000 -0.00167 -0.00161 1.90328 A37 1.96018 -0.00013 0.00000 0.00637 0.00625 1.96643 A38 1.92092 0.00006 0.00000 0.00390 0.00384 1.92476 A39 1.88957 0.00006 0.00000 -0.00446 -0.00434 1.88524 A40 1.93676 -0.00020 0.00000 0.00057 0.00069 1.93745 A41 1.90779 0.00025 0.00000 -0.00304 -0.00312 1.90467 A42 1.84434 -0.00002 0.00000 -0.00423 -0.00424 1.84010 A43 1.87096 0.00020 0.00000 -0.00397 -0.00420 1.86676 A44 1.86970 0.00000 0.00000 -0.00343 -0.00410 1.86559 A45 1.87470 0.00028 0.00000 0.00187 0.00074 1.87544 A46 1.92502 -0.00001 0.00000 -0.00504 -0.00476 1.92027 A47 1.91303 -0.00015 0.00000 0.00168 0.00193 1.91497 A48 1.91668 0.00006 0.00000 -0.00087 -0.00057 1.91611 A49 1.90957 -0.00019 0.00000 0.00393 0.00418 1.91375 A50 1.92415 0.00001 0.00000 -0.00140 -0.00142 1.92273 D1 -1.13686 0.00051 0.00000 -0.00726 -0.00709 -1.14395 D2 -3.02402 0.00022 0.00000 0.02753 0.02787 -2.99616 D3 0.68524 0.00036 0.00000 -0.06956 -0.06999 0.61525 D4 1.76674 0.00026 0.00000 -0.03350 -0.03339 1.73335 D5 -0.12043 -0.00004 0.00000 0.00129 0.00157 -0.11886 D6 -2.69434 0.00011 0.00000 -0.09580 -0.09629 -2.79064 D7 -0.02463 -0.00007 0.00000 0.01173 0.01160 -0.01303 D8 2.90044 -0.00020 0.00000 -0.02141 -0.02132 2.87911 D9 -2.92773 0.00018 0.00000 0.03691 0.03675 -2.89098 D10 -0.00267 0.00005 0.00000 0.00378 0.00383 0.00116 D11 -3.07819 0.00018 0.00000 0.01954 0.01987 -3.05831 D12 0.98969 0.00019 0.00000 0.00016 0.00037 0.99006 D13 -1.04661 0.00030 0.00000 0.00899 0.00944 -1.03717 D14 -0.95534 -0.00001 0.00000 0.01725 0.01730 -0.93804 D15 3.11255 0.00001 0.00000 -0.00212 -0.00221 3.11034 D16 1.07624 0.00011 0.00000 0.00670 0.00687 1.08311 D17 1.09185 -0.00012 0.00000 0.01262 0.01242 1.10427 D18 -1.12345 -0.00010 0.00000 -0.00676 -0.00709 -1.13055 D19 3.12343 0.00000 0.00000 0.00207 0.00198 3.12541 D20 -0.64782 -0.00040 0.00000 0.06106 0.06160 -0.58623 D21 -2.81498 -0.00008 0.00000 0.05282 0.05325 -2.76173 D22 1.46025 -0.00012 0.00000 0.05826 0.05868 1.51892 D23 1.22006 -0.00059 0.00000 -0.00011 -0.00017 1.21989 D24 -0.94709 -0.00028 0.00000 -0.00835 -0.00852 -0.95561 D25 -2.95506 -0.00032 0.00000 -0.00291 -0.00309 -2.95814 D26 3.04593 -0.00022 0.00000 -0.03480 -0.03475 3.01118 D27 0.87878 0.00009 0.00000 -0.04303 -0.04310 0.83567 D28 -1.12919 0.00005 0.00000 -0.03760 -0.03767 -1.16686 D29 1.11082 -0.00037 0.00000 0.02334 0.02351 1.13433 D30 -1.81465 -0.00024 0.00000 0.05726 0.05733 -1.75732 D31 2.99162 -0.00010 0.00000 -0.01050 -0.01044 2.98119 D32 0.06615 0.00004 0.00000 0.02342 0.02338 0.08954 D33 -0.64013 -0.00023 0.00000 0.05281 0.05300 -0.58713 D34 2.71759 -0.00009 0.00000 0.08673 0.08682 2.80441 D35 -0.97758 -0.00018 0.00000 -0.00934 -0.00913 -0.98671 D36 3.08394 -0.00017 0.00000 -0.02630 -0.02547 3.05847 D37 1.04714 -0.00020 0.00000 -0.01054 -0.01072 1.03641 D38 -3.10268 -0.00003 0.00000 -0.00408 -0.00411 -3.10679 D39 0.95884 -0.00002 0.00000 -0.02104 -0.02045 0.93839 D40 -1.07796 -0.00004 0.00000 -0.00528 -0.00571 -1.08367 D41 1.12859 0.00009 0.00000 0.00495 0.00455 1.13315 D42 -1.09307 0.00010 0.00000 -0.01201 -0.01178 -1.10486 D43 -3.12988 0.00007 0.00000 0.00375 0.00296 -3.12692 D44 2.77827 0.00001 0.00000 -0.04873 -0.04875 2.72952 D45 -1.49917 0.00005 0.00000 -0.05377 -0.05373 -1.55289 D46 0.60709 0.00027 0.00000 -0.05450 -0.05464 0.55245 D47 0.98536 0.00025 0.00000 -0.02331 -0.02341 0.96195 D48 2.99111 0.00029 0.00000 -0.02835 -0.02838 2.96273 D49 -1.18582 0.00051 0.00000 -0.02907 -0.02929 -1.21511 D50 -0.84003 -0.00012 0.00000 0.01389 0.01388 -0.82615 D51 1.16572 -0.00009 0.00000 0.00885 0.00890 1.17463 D52 -3.01121 0.00013 0.00000 0.00813 0.00799 -3.00321 D53 -0.00337 0.00003 0.00000 0.00309 0.00304 -0.00032 D54 1.81766 0.00011 0.00000 -0.04734 -0.04806 1.76960 D55 -2.01148 0.00002 0.00000 0.03474 0.03480 -1.97668 D56 -1.88013 -0.00024 0.00000 0.07185 0.07318 -1.80695 D57 -0.05911 -0.00016 0.00000 0.02142 0.02207 -0.03703 D58 2.39495 -0.00025 0.00000 0.10350 0.10493 2.49987 D59 2.02379 0.00009 0.00000 -0.03703 -0.03735 1.98644 D60 -2.43837 0.00017 0.00000 -0.08747 -0.08846 -2.52683 D61 0.01568 0.00008 0.00000 -0.00539 -0.00560 0.01008 D62 1.91004 0.00026 0.00000 0.01999 0.01976 1.92981 D63 -2.59068 0.00028 0.00000 -0.06298 -0.06256 -2.65324 D64 -0.13315 -0.00012 0.00000 0.04933 0.04966 -0.08348 D65 -1.87645 -0.00061 0.00000 -0.04264 -0.04241 -1.91886 D66 0.10780 0.00000 0.00000 -0.04027 -0.04040 0.06740 D67 2.64023 -0.00017 0.00000 0.04138 0.04156 2.68179 D68 0.01941 0.00001 0.00000 -0.00232 -0.00216 0.01725 D69 2.17774 -0.00017 0.00000 0.00788 0.00803 2.18577 D70 -2.07813 -0.00016 0.00000 0.00124 0.00141 -2.07673 D71 -2.14307 0.00019 0.00000 -0.00874 -0.00869 -2.15175 D72 0.01527 0.00001 0.00000 0.00147 0.00150 0.01678 D73 2.04258 0.00002 0.00000 -0.00517 -0.00512 2.03746 D74 2.11750 0.00016 0.00000 -0.00385 -0.00387 2.11363 D75 -2.00734 -0.00001 0.00000 0.00635 0.00632 -2.00103 D76 0.01996 0.00000 0.00000 -0.00029 -0.00031 0.01966 D77 0.19868 0.00019 0.00000 -0.07498 -0.07494 0.12374 D78 -1.88974 -0.00004 0.00000 -0.07217 -0.07199 -1.96173 D79 2.27180 0.00005 0.00000 -0.06827 -0.06842 2.20338 D80 -0.18902 -0.00011 0.00000 0.07138 0.07136 -0.11766 D81 1.90472 0.00008 0.00000 0.06591 0.06574 1.97046 D82 -2.26436 0.00002 0.00000 0.06613 0.06628 -2.19808 Item Value Threshold Converged? Maximum Force 0.013732 0.000450 NO RMS Force 0.001545 0.000300 NO Maximum Displacement 0.109562 0.001800 NO RMS Displacement 0.027018 0.001200 NO Predicted change in Energy= 2.314644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824716 -0.705837 1.474041 2 6 0 1.085343 -1.352369 0.274721 3 6 0 1.106011 1.373924 0.309445 4 6 0 0.828079 0.700613 1.487108 5 1 0 0.387977 -1.254004 2.305537 6 1 0 0.394584 1.234676 2.329759 7 6 0 -0.734887 -0.696174 -0.897247 8 1 0 -0.433951 -1.328278 -1.721918 9 6 0 -0.757334 0.689703 -0.901334 10 1 0 -0.450442 1.339016 -1.709074 11 1 0 0.964075 2.452499 0.270204 12 1 0 0.951100 -2.431539 0.219789 13 6 0 2.080016 0.795827 -0.695737 14 1 0 1.876085 1.198083 -1.697157 15 1 0 3.087756 1.151893 -0.439942 16 6 0 2.078694 -0.762124 -0.706591 17 1 0 1.890872 -1.148668 -1.717310 18 1 0 3.079790 -1.124874 -0.436283 19 8 0 -1.827892 -1.162415 -0.173630 20 8 0 -1.851630 1.132482 -0.173430 21 6 0 -2.479377 -0.022900 0.374134 22 1 0 -2.375419 -0.019594 1.466359 23 1 0 -3.542531 -0.033422 0.094698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387191 0.000000 3 C 2.400170 2.726592 0.000000 4 C 1.406515 2.398083 1.384732 0.000000 5 H 1.087480 2.149467 3.377271 2.164265 0.000000 6 H 2.163991 3.375371 2.146435 1.087751 2.488806 7 C 2.838214 2.262154 3.021641 3.174747 3.439451 8 H 3.490821 2.509064 3.714811 4.000871 4.111141 9 C 3.176920 2.991425 2.325123 2.866759 3.920938 10 H 3.992452 3.679352 2.549153 3.501107 4.852195 11 H 3.382858 3.806802 1.088581 2.137394 4.267626 12 H 2.137093 1.088874 3.809670 3.381066 2.460496 13 C 2.922107 2.558497 1.514356 2.518179 4.009045 14 H 3.845359 3.319395 2.156476 3.389002 4.924302 15 H 3.497977 3.285076 2.130303 3.003884 4.540352 16 C 2.516105 1.515951 2.557566 2.918210 3.489037 17 H 3.393745 2.158369 3.329747 3.849372 4.295705 18 H 2.985011 2.129577 3.270460 3.478799 3.844491 19 O 3.155885 2.953649 3.908217 3.644599 3.326369 20 O 3.640935 3.873131 3.006510 3.181939 4.105659 21 C 3.548695 3.805865 3.848416 3.563909 3.669831 22 H 3.272896 3.895274 3.924371 3.283523 3.140755 23 H 4.628994 4.815522 4.861654 4.645411 4.671887 6 7 8 9 10 6 H 0.000000 7 C 3.926506 0.000000 8 H 4.865315 1.081759 0.000000 9 C 3.473308 1.386064 2.202313 0.000000 10 H 4.127605 2.209518 2.667376 1.080849 0.000000 11 H 2.459507 3.763449 4.496366 2.728223 2.675489 12 H 4.266476 2.664923 2.627885 3.730659 4.461156 13 C 3.490973 3.192233 3.447449 2.846768 2.779411 14 H 4.290948 3.323438 3.423359 2.797621 2.330823 15 H 3.864100 4.270489 4.494122 3.900156 3.763582 16 C 4.005353 2.820804 2.768539 3.191987 3.437483 17 H 4.929297 2.787807 2.331756 3.325420 3.416195 18 H 4.519823 3.866269 3.747081 4.269952 4.489242 19 O 4.117329 1.391281 2.089923 2.259643 3.242239 20 O 3.364800 2.261638 3.234652 1.386860 2.089063 21 C 3.696704 2.261184 3.206433 2.258330 3.211097 22 H 3.160944 2.955627 3.955636 2.954195 3.954078 23 H 4.701536 3.050584 3.826228 3.045047 3.833822 11 12 13 14 15 11 H 0.000000 12 H 4.884315 0.000000 13 C 2.218767 3.539567 0.000000 14 H 2.505161 4.207664 1.098289 0.000000 15 H 2.589576 4.223923 1.098978 1.746673 0.000000 16 C 3.539817 2.217340 1.557989 2.205603 2.180084 17 H 4.216345 2.506249 2.204642 2.346884 2.890809 18 H 4.215800 2.582466 2.180816 2.904279 2.276784 19 O 4.589081 3.080301 4.402165 4.648928 5.439718 20 O 3.141250 4.551062 3.980450 4.027643 4.946609 21 C 4.242141 4.194465 4.754262 4.975048 5.747680 22 H 4.323684 4.293849 5.019011 5.437449 5.903612 23 H 5.149767 5.095031 5.738073 5.838558 6.756591 16 17 18 19 20 16 C 0.000000 17 H 1.098292 0.000000 18 H 1.098566 1.747891 0.000000 19 O 3.963041 4.026456 4.914850 0.000000 20 O 4.395594 4.646884 5.429886 2.295020 0.000000 21 C 4.742408 4.973989 5.724987 1.422312 1.424359 22 H 5.011205 5.441672 5.882261 2.072531 2.071363 23 H 5.724618 5.835154 6.732634 2.070414 2.071321 21 22 23 21 C 0.000000 22 H 1.097166 0.000000 23 H 1.099314 1.801055 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 -0.803981 0.691855 1.481614 2 6 0 -1.061113 1.359804 0.293327 3 6 0 -1.114157 -1.366263 0.286308 4 6 0 -0.824063 -0.714490 1.473120 5 1 0 -0.357806 1.221947 2.319793 6 1 0 -0.393994 -1.266557 2.305865 7 6 0 0.747018 0.700161 -0.895316 8 1 0 0.450730 1.348401 -1.709073 9 6 0 0.752928 -0.685658 -0.920743 10 1 0 0.435468 -1.318783 -1.737202 11 1 0 -0.985228 -2.445715 0.230002 12 1 0 -0.914209 2.438023 0.254456 13 6 0 -2.084743 -0.761258 -0.706267 14 1 0 -1.889157 -1.150455 -1.714489 15 1 0 -3.095746 -1.109233 -0.452224 16 6 0 -2.064887 0.796551 -0.693228 17 1 0 -1.876038 1.196339 -1.698590 18 1 0 -3.060627 1.166953 -0.413674 19 8 0 1.848050 1.142215 -0.168695 20 8 0 1.844430 -1.152533 -0.203783 21 6 0 2.487834 -0.013240 0.359104 22 1 0 2.387699 -0.032111 1.451528 23 1 0 3.550045 -0.011037 0.075918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9263205 1.0001747 0.9350154 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8462465684 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006291 0.000097 -0.003682 Ang= 0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490184069 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000857843 -0.000509334 0.000529098 2 6 -0.001497697 -0.000387810 -0.002062591 3 6 -0.002441330 0.000163283 -0.002702331 4 6 -0.000752633 0.000527152 0.000795230 5 1 0.000417487 -0.000086492 0.000178938 6 1 0.000406038 0.000059530 0.000166414 7 6 0.001276693 -0.002081105 0.000239114 8 1 0.000516417 -0.000097118 0.000203623 9 6 0.002021730 0.002165655 0.000700885 10 1 0.000414472 0.000102961 0.000118279 11 1 0.000068464 0.000117411 0.000103405 12 1 -0.000179490 -0.000045250 -0.000031421 13 6 0.000579869 -0.000055774 0.000006384 14 1 -0.000015463 -0.000054170 0.000079187 15 1 -0.000074240 0.000052007 -0.000001108 16 6 0.000307223 0.000099926 0.000080413 17 1 -0.000031726 -0.000000275 0.000103167 18 1 -0.000033206 -0.000018967 -0.000016185 19 8 0.000021790 -0.000611677 0.000757860 20 8 -0.000199209 0.000597195 0.000917586 21 6 0.000197360 0.000083274 -0.000101563 22 1 -0.000143465 -0.000032554 0.000088011 23 1 -0.000001239 0.000012131 -0.000152395 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702331 RMS 0.000777787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002725118 RMS 0.000380153 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03977 -0.00009 0.00084 0.00147 0.00360 Eigenvalues --- 0.01407 0.01425 0.01598 0.01617 0.02218 Eigenvalues --- 0.02382 0.02489 0.02595 0.02904 0.03061 Eigenvalues --- 0.03654 0.04065 0.04257 0.04583 0.04658 Eigenvalues --- 0.04774 0.05275 0.05628 0.06002 0.07098 Eigenvalues --- 0.07291 0.08331 0.08410 0.08516 0.08903 Eigenvalues --- 0.09929 0.10301 0.10538 0.11555 0.11746 Eigenvalues --- 0.11788 0.13103 0.14941 0.18332 0.18443 Eigenvalues --- 0.24477 0.24960 0.26747 0.27281 0.28729 Eigenvalues --- 0.32123 0.32282 0.32359 0.32658 0.33018 Eigenvalues --- 0.33249 0.33546 0.34753 0.35040 0.35332 Eigenvalues --- 0.35413 0.35610 0.35969 0.36126 0.36757 Eigenvalues --- 0.38256 0.41298 0.44511 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 -0.59650 -0.58983 0.15000 -0.14711 -0.13181 D63 R13 D33 D3 D46 1 0.13045 0.12605 -0.10959 0.10750 0.10435 RFO step: Lambda0=2.522437502D-04 Lambda=-7.13373301D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.03308775 RMS(Int)= 0.00083004 Iteration 2 RMS(Cart)= 0.00098652 RMS(Int)= 0.00037292 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00037292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62141 0.00089 0.00000 -0.01096 -0.01081 2.61060 R2 2.65793 0.00096 0.00000 0.00473 0.00480 2.66273 R3 2.05504 0.00001 0.00000 0.00074 0.00074 2.05577 R4 4.27485 -0.00229 0.00000 0.20321 0.20301 4.47786 R5 2.05767 0.00007 0.00000 -0.00103 -0.00103 2.05665 R6 2.86473 0.00028 0.00000 -0.00534 -0.00522 2.85952 R7 2.61676 0.00104 0.00000 0.00652 0.00644 2.62321 R8 4.39385 -0.00273 0.00000 -0.18647 -0.18650 4.20735 R9 2.05712 0.00010 0.00000 0.00126 0.00126 2.05838 R10 2.86172 0.00039 0.00000 0.00458 0.00472 2.86643 R11 2.05555 0.00000 0.00000 -0.00106 -0.00106 2.05449 R12 2.04423 0.00004 0.00000 -0.00356 -0.00356 2.04067 R13 2.61928 0.00174 0.00000 -0.00361 -0.00370 2.61558 R14 2.62914 0.00034 0.00000 -0.01371 -0.01359 2.61555 R15 2.04251 0.00009 0.00000 0.00250 0.00250 2.04500 R16 2.62079 0.00055 0.00000 0.01379 0.01387 2.63466 R17 2.07547 -0.00009 0.00000 0.00030 0.00030 2.07577 R18 2.07677 -0.00005 0.00000 -0.00148 -0.00148 2.07528 R19 2.94417 0.00040 0.00000 -0.00014 0.00020 2.94437 R20 2.07547 -0.00009 0.00000 -0.00032 -0.00032 2.07515 R21 2.07599 -0.00003 0.00000 0.00141 0.00141 2.07740 R22 2.68778 0.00049 0.00000 0.00662 0.00638 2.69416 R23 2.69165 0.00040 0.00000 -0.00601 -0.00628 2.68537 R24 2.07334 0.00007 0.00000 -0.00019 -0.00019 2.07315 R25 2.07740 0.00004 0.00000 0.00199 0.00199 2.07940 A1 2.06421 -0.00006 0.00000 0.00926 0.00968 2.07388 A2 2.09622 0.00006 0.00000 -0.00135 -0.00168 2.09454 A3 2.09198 0.00003 0.00000 -0.00245 -0.00277 2.08920 A4 1.73304 -0.00013 0.00000 -0.04384 -0.04340 1.68964 A5 2.07416 -0.00004 0.00000 0.00855 0.00783 2.08199 A6 2.09590 -0.00011 0.00000 0.01292 0.01132 2.10721 A7 1.73367 0.00010 0.00000 0.00812 0.00819 1.74186 A8 1.64983 0.00002 0.00000 -0.03076 -0.03070 1.61912 A9 2.01974 0.00016 0.00000 0.00925 0.00891 2.02865 A10 1.71018 -0.00008 0.00000 0.02757 0.02786 1.73804 A11 2.07860 -0.00005 0.00000 -0.00614 -0.00624 2.07236 A12 2.10364 -0.00015 0.00000 -0.00688 -0.00804 2.09560 A13 1.73991 0.00012 0.00000 -0.01459 -0.01468 1.72523 A14 1.62828 0.00008 0.00000 0.03111 0.03124 1.65952 A15 2.02436 0.00015 0.00000 -0.00546 -0.00543 2.01893 A16 2.07008 -0.00010 0.00000 -0.00792 -0.00769 2.06239 A17 2.09117 0.00006 0.00000 0.00146 0.00132 2.09249 A18 2.09449 0.00007 0.00000 0.00312 0.00295 2.09744 A19 1.57240 -0.00018 0.00000 -0.02919 -0.02809 1.54431 A20 1.88031 0.00007 0.00000 -0.04216 -0.04225 1.83806 A21 1.83949 -0.00019 0.00000 -0.01447 -0.01435 1.82514 A22 2.19754 0.00001 0.00000 0.03070 0.02876 2.22630 A23 2.00340 0.00021 0.00000 0.01324 0.01177 2.01517 A24 1.90063 -0.00003 0.00000 0.01141 0.01033 1.91096 A25 1.85430 0.00023 0.00000 0.04374 0.04340 1.89770 A26 1.55563 -0.00024 0.00000 0.00591 0.00614 1.56176 A27 1.83908 -0.00020 0.00000 -0.01745 -0.01720 1.82188 A28 2.21213 -0.00003 0.00000 -0.01199 -0.01264 2.19950 A29 1.90758 -0.00008 0.00000 -0.00788 -0.00767 1.89991 A30 2.00918 0.00024 0.00000 -0.00090 -0.00115 2.00803 A31 1.92408 -0.00006 0.00000 -0.00089 -0.00092 1.92316 A32 1.88768 -0.00005 0.00000 -0.00183 -0.00192 1.88575 A33 1.96689 0.00012 0.00000 -0.00010 0.00009 1.96698 A34 1.83778 0.00002 0.00000 0.00214 0.00217 1.83995 A35 1.93878 -0.00010 0.00000 -0.00216 -0.00218 1.93661 A36 1.90328 0.00007 0.00000 0.00306 0.00296 1.90624 A37 1.96643 0.00021 0.00000 0.00257 0.00274 1.96917 A38 1.92476 -0.00009 0.00000 -0.00010 -0.00020 1.92456 A39 1.88524 -0.00009 0.00000 0.00155 0.00154 1.88678 A40 1.93745 -0.00013 0.00000 0.00062 0.00064 1.93809 A41 1.90467 0.00005 0.00000 -0.00171 -0.00184 1.90284 A42 1.84010 0.00003 0.00000 -0.00333 -0.00330 1.83680 A43 1.86676 -0.00023 0.00000 0.00091 0.00033 1.86710 A44 1.86559 -0.00027 0.00000 0.00258 0.00189 1.86748 A45 1.87544 0.00064 0.00000 0.00276 0.00191 1.87735 A46 1.92027 -0.00014 0.00000 -0.00749 -0.00725 1.91302 A47 1.91497 -0.00019 0.00000 -0.00189 -0.00173 1.91324 A48 1.91611 -0.00009 0.00000 0.00549 0.00573 1.92184 A49 1.91375 -0.00021 0.00000 0.00284 0.00303 1.91678 A50 1.92273 0.00001 0.00000 -0.00158 -0.00162 1.92111 D1 -1.14395 0.00009 0.00000 0.01411 0.01413 -1.12981 D2 -2.99616 0.00007 0.00000 0.02885 0.02885 -2.96730 D3 0.61525 0.00000 0.00000 -0.04610 -0.04632 0.56893 D4 1.73335 0.00027 0.00000 0.03672 0.03682 1.77017 D5 -0.11886 0.00024 0.00000 0.05146 0.05154 -0.06732 D6 -2.79064 0.00018 0.00000 -0.02349 -0.02364 -2.81427 D7 -0.01303 0.00004 0.00000 0.03902 0.03900 0.02597 D8 2.87911 0.00019 0.00000 0.02459 0.02467 2.90378 D9 -2.89098 -0.00014 0.00000 0.01630 0.01622 -2.87476 D10 0.00116 0.00002 0.00000 0.00186 0.00189 0.00305 D11 -3.05831 0.00003 0.00000 0.00537 0.00627 -3.05205 D12 0.99006 0.00007 0.00000 -0.00526 -0.00481 0.98525 D13 -1.03717 0.00017 0.00000 0.00831 0.00868 -1.02849 D14 -0.93804 -0.00002 0.00000 0.00391 0.00436 -0.93368 D15 3.11034 0.00002 0.00000 -0.00671 -0.00672 3.10362 D16 1.08311 0.00012 0.00000 0.00685 0.00677 1.08988 D17 1.10427 0.00017 0.00000 0.00791 0.00797 1.11224 D18 -1.13055 0.00021 0.00000 -0.00272 -0.00310 -1.13365 D19 3.12541 0.00031 0.00000 0.01085 0.01039 3.13580 D20 -0.58623 -0.00009 0.00000 0.04554 0.04570 -0.54052 D21 -2.76173 0.00000 0.00000 0.04290 0.04300 -2.71873 D22 1.51892 0.00005 0.00000 0.04605 0.04617 1.56509 D23 1.21989 -0.00025 0.00000 -0.02211 -0.02198 1.19792 D24 -0.95561 -0.00017 0.00000 -0.02475 -0.02468 -0.98029 D25 -2.95814 -0.00012 0.00000 -0.02160 -0.02151 -2.97965 D26 3.01118 -0.00010 0.00000 -0.02695 -0.02697 2.98421 D27 0.83567 -0.00002 0.00000 -0.02959 -0.02968 0.80600 D28 -1.16686 0.00004 0.00000 -0.02644 -0.02650 -1.19336 D29 1.13433 -0.00006 0.00000 0.02222 0.02238 1.15671 D30 -1.75732 -0.00021 0.00000 0.03693 0.03699 -1.72033 D31 2.98119 0.00002 0.00000 0.02012 0.02021 3.00140 D32 0.08954 -0.00013 0.00000 0.03483 0.03482 0.12436 D33 -0.58713 -0.00007 0.00000 -0.03005 -0.02992 -0.61705 D34 2.80441 -0.00023 0.00000 -0.01534 -0.01531 2.78910 D35 -0.98671 -0.00009 0.00000 -0.00988 -0.01000 -0.99670 D36 3.05847 -0.00002 0.00000 -0.00845 -0.00891 3.04956 D37 1.03641 -0.00018 0.00000 -0.00724 -0.00751 1.02891 D38 -3.10679 -0.00005 0.00000 -0.00740 -0.00727 -3.11406 D39 0.93839 0.00002 0.00000 -0.00597 -0.00619 0.93221 D40 -1.08367 -0.00014 0.00000 -0.00476 -0.00478 -1.08845 D41 1.13315 -0.00024 0.00000 -0.00647 -0.00616 1.12699 D42 -1.10486 -0.00017 0.00000 -0.00504 -0.00507 -1.10993 D43 -3.12692 -0.00033 0.00000 -0.00383 -0.00367 -3.13059 D44 2.72952 0.00003 0.00000 0.02697 0.02702 2.75654 D45 -1.55289 0.00000 0.00000 0.02803 0.02805 -1.52485 D46 0.55245 0.00013 0.00000 0.03055 0.03051 0.58296 D47 0.96195 0.00010 0.00000 -0.02326 -0.02333 0.93862 D48 2.96273 0.00007 0.00000 -0.02220 -0.02231 2.94042 D49 -1.21511 0.00020 0.00000 -0.01968 -0.01985 -1.23496 D50 -0.82615 -0.00010 0.00000 -0.02186 -0.02181 -0.84796 D51 1.17463 -0.00014 0.00000 -0.02080 -0.02078 1.15384 D52 -3.00321 -0.00001 0.00000 -0.01828 -0.01832 -3.02154 D53 -0.00032 0.00002 0.00000 0.00372 0.00376 0.00344 D54 1.76960 -0.00012 0.00000 0.04207 0.04160 1.81120 D55 -1.97668 0.00018 0.00000 0.00548 0.00541 -1.97127 D56 -1.80695 0.00020 0.00000 0.06184 0.06277 -1.74418 D57 -0.03703 0.00006 0.00000 0.10019 0.10060 0.06357 D58 2.49987 0.00036 0.00000 0.06360 0.06441 2.56428 D59 1.98644 -0.00018 0.00000 -0.02922 -0.02928 1.95716 D60 -2.52683 -0.00032 0.00000 0.00913 0.00856 -2.51827 D61 0.01008 -0.00002 0.00000 -0.02746 -0.02763 -0.01755 D62 1.92981 0.00007 0.00000 0.01210 0.01186 1.94167 D63 -2.65324 -0.00016 0.00000 -0.02432 -0.02387 -2.67711 D64 -0.08348 0.00010 0.00000 0.06285 0.06297 -0.02051 D65 -1.91886 -0.00018 0.00000 -0.05698 -0.05681 -1.97567 D66 0.06740 -0.00006 0.00000 -0.01893 -0.01901 0.04839 D67 2.68179 0.00011 0.00000 -0.05472 -0.05489 2.62690 D68 0.01725 -0.00002 0.00000 -0.03644 -0.03637 -0.01912 D69 2.18577 -0.00008 0.00000 -0.03418 -0.03408 2.15169 D70 -2.07673 -0.00008 0.00000 -0.03888 -0.03881 -2.11553 D71 -2.15175 0.00005 0.00000 -0.03354 -0.03355 -2.18530 D72 0.01678 -0.00001 0.00000 -0.03127 -0.03127 -0.01449 D73 2.03746 -0.00001 0.00000 -0.03597 -0.03600 2.00147 D74 2.11363 0.00004 0.00000 -0.03672 -0.03671 2.07693 D75 -2.00103 -0.00002 0.00000 -0.03445 -0.03442 -2.03545 D76 0.01966 -0.00002 0.00000 -0.03915 -0.03915 -0.01949 D77 0.12374 -0.00008 0.00000 -0.07383 -0.07378 0.04996 D78 -1.96173 -0.00026 0.00000 -0.07785 -0.07770 -2.03943 D79 2.20338 -0.00006 0.00000 -0.06986 -0.06999 2.13338 D80 -0.11766 0.00007 0.00000 0.05736 0.05728 -0.06038 D81 1.97046 0.00022 0.00000 0.05309 0.05293 2.02339 D82 -2.19808 0.00004 0.00000 0.05643 0.05653 -2.14155 Item Value Threshold Converged? Maximum Force 0.002725 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.117568 0.001800 NO RMS Displacement 0.033503 0.001200 NO Predicted change in Energy=-2.378917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843762 -0.720506 1.476656 2 6 0 1.145973 -1.380091 0.301038 3 6 0 1.058727 1.349011 0.280907 4 6 0 0.813061 0.688213 1.476704 5 1 0 0.418486 -1.268966 2.314386 6 1 0 0.367880 1.220412 2.313700 7 6 0 -0.762905 -0.677091 -0.914238 8 1 0 -0.447920 -1.318207 -1.724106 9 6 0 -0.733625 0.706085 -0.872832 10 1 0 -0.435882 1.360831 -1.681378 11 1 0 0.908040 2.426918 0.237659 12 1 0 1.013314 -2.458933 0.246568 13 6 0 2.063203 0.785684 -0.706277 14 1 0 1.861541 1.172177 -1.714514 15 1 0 3.056052 1.171382 -0.438850 16 6 0 2.100262 -0.771965 -0.703581 17 1 0 1.902926 -1.172834 -1.706695 18 1 0 3.117480 -1.105780 -0.453936 19 8 0 -1.836948 -1.138635 -0.173214 20 8 0 -1.813490 1.157178 -0.115068 21 6 0 -2.487623 0.005799 0.374030 22 1 0 -2.431617 -0.027396 1.469160 23 1 0 -3.539064 0.023229 0.050022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381471 0.000000 3 C 2.399777 2.730570 0.000000 4 C 1.409054 2.402270 1.388142 0.000000 5 H 1.087869 2.143631 3.376203 2.165167 0.000000 6 H 2.166627 3.379179 2.150827 1.087191 2.489892 7 C 2.880909 2.369582 2.975198 3.172433 3.488554 8 H 3.502937 2.577893 3.661163 3.982585 4.130678 9 C 3.169134 3.043516 2.226431 2.812984 3.922569 10 H 3.992823 3.734286 2.466689 3.462045 4.859208 11 H 3.383123 3.814963 1.089247 2.137135 4.267553 12 H 2.136350 1.088331 3.808369 3.384946 2.458803 13 C 2.919048 2.558628 1.516852 2.517491 4.006380 14 H 3.847296 3.329949 2.158120 3.393730 4.926827 15 H 3.484628 3.271980 2.130471 2.988947 4.526849 16 C 2.516918 1.513190 2.559795 2.922781 3.490488 17 H 3.385285 2.155673 3.320080 3.845170 4.287412 18 H 3.007559 2.128866 3.287013 3.500875 3.869729 19 O 3.175391 3.030022 3.844417 3.616926 3.360375 20 O 3.622192 3.920370 2.905724 3.106838 4.095136 21 C 3.583494 3.889606 3.793348 3.546279 3.719607 22 H 3.347920 3.999181 3.935600 3.322664 3.221644 23 H 4.668788 4.897130 4.790688 4.628025 4.739125 6 7 8 9 10 6 H 0.000000 7 C 3.911365 0.000000 8 H 4.838801 1.079876 0.000000 9 C 3.410547 1.384105 2.214510 0.000000 10 H 4.077548 2.201948 2.679406 1.082169 0.000000 11 H 2.461173 3.708610 4.439945 2.624790 2.573979 12 H 4.269332 2.770809 2.705553 3.784467 4.517493 13 C 3.490468 3.189020 3.430463 2.802914 2.743546 14 H 4.296494 3.308768 3.396427 2.767771 2.305394 15 H 3.847753 4.269342 4.486398 3.842720 3.711249 16 C 4.009327 2.872473 2.798765 3.200656 3.454987 17 H 4.924182 2.824961 2.355402 3.343212 3.448206 18 H 4.542166 3.931035 3.790849 4.276604 4.496350 19 O 4.075673 1.384091 2.089715 2.260482 3.238036 20 O 3.265163 2.259855 3.252894 1.394202 2.095854 21 C 3.659440 2.258456 3.211784 2.263089 3.204755 22 H 3.179223 2.981156 3.974695 2.984309 3.979450 23 H 4.671370 3.021143 3.808169 3.031243 3.796928 11 12 13 14 15 11 H 0.000000 12 H 4.886992 0.000000 13 C 2.217896 3.540864 0.000000 14 H 2.508888 4.213109 1.098448 0.000000 15 H 2.578370 4.221583 1.098193 1.747621 0.000000 16 C 3.541212 2.220382 1.558093 2.204237 2.181792 17 H 4.210525 2.502139 2.205067 2.345388 2.903873 18 H 4.223728 2.597930 2.180094 2.890593 2.278041 19 O 4.518511 3.169132 4.381591 4.625395 5.417397 20 O 3.023802 4.604113 3.939072 4.008030 4.880315 21 C 4.172641 4.283422 4.741867 4.963635 5.722909 22 H 4.323605 4.390291 5.059352 5.477770 5.932292 23 H 5.058622 5.188824 5.704272 5.796568 6.712139 16 17 18 19 20 16 C 0.000000 17 H 1.098123 0.000000 18 H 1.099312 1.746151 0.000000 19 O 3.989656 4.042202 4.962483 0.000000 20 O 4.402885 4.666260 5.436016 2.296669 0.000000 21 C 4.776489 4.999551 5.773933 1.425687 1.421037 22 H 5.080661 5.494211 5.971071 2.070236 2.072457 23 H 5.744758 5.842249 6.770392 2.072911 2.071401 21 22 23 21 C 0.000000 22 H 1.097064 0.000000 23 H 1.100369 1.800820 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 -0.827162 0.733882 1.463427 2 6 0 -1.149946 1.371277 0.281057 3 6 0 -1.028684 -1.356518 0.302157 4 6 0 -0.778791 -0.674178 1.484909 5 1 0 -0.400032 1.300550 2.287991 6 1 0 -0.318208 -1.187719 2.325221 7 6 0 0.754741 0.673118 -0.943547 8 1 0 0.423256 1.297588 -1.759810 9 6 0 0.743254 -0.709502 -0.880468 10 1 0 0.445280 -1.380403 -1.675574 11 1 0 -0.864946 -2.433019 0.273958 12 1 0 -1.031412 2.450699 0.208513 13 6 0 -2.050454 -0.821121 -0.682818 14 1 0 -1.854550 -1.220748 -1.687063 15 1 0 -3.035524 -1.214869 -0.398868 16 6 0 -2.107022 0.735804 -0.703790 17 1 0 -1.925270 1.123407 -1.715029 18 1 0 -3.125671 1.060847 -0.448473 19 8 0 1.830628 1.159414 -0.221264 20 8 0 1.836587 -1.135329 -0.127411 21 6 0 2.501317 0.031790 0.336608 22 1 0 2.456396 0.081347 1.431631 23 1 0 3.549435 0.022334 0.001689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9302920 1.0018835 0.9350739 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0684334734 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.12D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.017084 -0.001884 -0.010153 Ang= 2.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490106922 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001050958 0.000413772 0.001323311 2 6 -0.002245058 -0.000008705 -0.002741434 3 6 -0.000417085 -0.000195604 -0.000263175 4 6 0.000364675 0.000291792 -0.000088686 5 1 0.000256368 -0.000031399 0.000078512 6 1 0.000207054 0.000058364 0.000092386 7 6 0.001525826 -0.001081164 0.000530930 8 1 0.000537758 -0.000128514 -0.000178793 9 6 0.000532568 0.002336259 0.000118808 10 1 -0.000377114 -0.000253342 -0.000074340 11 1 -0.000055476 -0.000113157 0.000003338 12 1 0.000412037 -0.000237792 0.000214004 13 6 0.000111988 0.000043794 0.000328422 14 1 0.000033600 -0.000016783 0.000033295 15 1 0.000073688 -0.000040617 0.000082494 16 6 0.000641455 0.000029604 -0.000221991 17 1 -0.000060070 0.000000392 0.000006643 18 1 -0.000090461 0.000008372 -0.000070586 19 8 -0.000735215 -0.000723550 0.001387395 20 8 0.000354262 0.000016107 -0.000128819 21 6 -0.000064256 -0.000455645 -0.000080355 22 1 0.000014276 0.000116232 -0.000144234 23 1 0.000030137 -0.000028418 -0.000207125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741434 RMS 0.000666334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022940 RMS 0.000289842 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03970 0.00051 0.00100 0.00303 0.00431 Eigenvalues --- 0.01408 0.01425 0.01602 0.01621 0.02219 Eigenvalues --- 0.02381 0.02487 0.02596 0.02931 0.03092 Eigenvalues --- 0.03654 0.04066 0.04258 0.04581 0.04655 Eigenvalues --- 0.04771 0.05280 0.05621 0.06042 0.07098 Eigenvalues --- 0.07292 0.08331 0.08412 0.08516 0.08901 Eigenvalues --- 0.09924 0.10301 0.10539 0.11555 0.11744 Eigenvalues --- 0.11796 0.13095 0.14932 0.18327 0.18440 Eigenvalues --- 0.24472 0.24967 0.26698 0.27277 0.28694 Eigenvalues --- 0.32123 0.32281 0.32356 0.32652 0.33016 Eigenvalues --- 0.33251 0.33546 0.34752 0.35040 0.35332 Eigenvalues --- 0.35416 0.35610 0.35975 0.36134 0.36779 Eigenvalues --- 0.38252 0.41270 0.44505 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.59874 -0.58872 0.14983 -0.14788 -0.13401 D63 R13 D33 D3 D46 1 0.12760 0.12538 -0.10987 0.10717 0.10421 RFO step: Lambda0=8.405703740D-05 Lambda=-4.35371135D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03177888 RMS(Int)= 0.00089762 Iteration 2 RMS(Cart)= 0.00109882 RMS(Int)= 0.00028714 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00028714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61060 0.00142 0.00000 0.00403 0.00391 2.61451 R2 2.66273 0.00015 0.00000 0.00469 0.00458 2.66731 R3 2.05577 -0.00002 0.00000 -0.00083 -0.00083 2.05495 R4 4.47786 -0.00202 0.00000 -0.10447 -0.10450 4.37336 R5 2.05665 0.00017 0.00000 0.00114 0.00114 2.05779 R6 2.85952 0.00038 0.00000 0.00287 0.00299 2.86250 R7 2.62321 0.00000 0.00000 -0.00875 -0.00873 2.61448 R8 4.20735 -0.00026 0.00000 0.13869 0.13861 4.34595 R9 2.05838 -0.00010 0.00000 -0.00070 -0.00070 2.05768 R10 2.86643 0.00006 0.00000 -0.00351 -0.00338 2.86305 R11 2.05449 0.00001 0.00000 0.00038 0.00038 2.05487 R12 2.04067 0.00037 0.00000 0.00208 0.00208 2.04275 R13 2.61558 0.00131 0.00000 -0.00296 -0.00301 2.61257 R14 2.61555 0.00115 0.00000 0.00846 0.00850 2.62405 R15 2.04500 -0.00020 0.00000 -0.00219 -0.00219 2.04281 R16 2.63466 -0.00039 0.00000 -0.00881 -0.00875 2.62591 R17 2.07577 -0.00004 0.00000 -0.00046 -0.00046 2.07531 R18 2.07528 0.00007 0.00000 0.00107 0.00107 2.07635 R19 2.94437 0.00009 0.00000 -0.00055 -0.00024 2.94413 R20 2.07515 0.00000 0.00000 0.00058 0.00058 2.07573 R21 2.07740 -0.00010 0.00000 -0.00108 -0.00108 2.07632 R22 2.69416 -0.00007 0.00000 -0.00410 -0.00424 2.68992 R23 2.68537 0.00054 0.00000 0.00394 0.00382 2.68919 R24 2.07315 -0.00015 0.00000 -0.00063 -0.00063 2.07252 R25 2.07940 0.00003 0.00000 0.00293 0.00293 2.08232 A1 2.07388 -0.00025 0.00000 -0.00428 -0.00418 2.06970 A2 2.09454 0.00012 0.00000 0.00169 0.00164 2.09618 A3 2.08920 0.00017 0.00000 0.00202 0.00197 2.09117 A4 1.68964 0.00002 0.00000 0.01092 0.01101 1.70066 A5 2.08199 0.00003 0.00000 -0.00473 -0.00479 2.07720 A6 2.10721 -0.00014 0.00000 0.00065 0.00033 2.10755 A7 1.74186 0.00005 0.00000 -0.00722 -0.00724 1.73461 A8 1.61912 0.00019 0.00000 0.01692 0.01686 1.63599 A9 2.02865 0.00001 0.00000 -0.00383 -0.00370 2.02495 A10 1.73804 0.00004 0.00000 -0.03038 -0.03014 1.70790 A11 2.07236 -0.00011 0.00000 0.00447 0.00416 2.07652 A12 2.09560 0.00002 0.00000 0.00699 0.00649 2.10209 A13 1.72523 0.00008 0.00000 0.00710 0.00712 1.73235 A14 1.65952 -0.00002 0.00000 -0.01266 -0.01279 1.64673 A15 2.01893 0.00005 0.00000 0.00554 0.00556 2.02448 A16 2.06239 0.00014 0.00000 0.00498 0.00518 2.06757 A17 2.09249 -0.00008 0.00000 -0.00147 -0.00163 2.09086 A18 2.09744 -0.00005 0.00000 0.00023 0.00008 2.09752 A19 1.54431 -0.00035 0.00000 -0.00502 -0.00502 1.53929 A20 1.83806 0.00037 0.00000 0.02737 0.02724 1.86530 A21 1.82514 -0.00016 0.00000 -0.02069 -0.02035 1.80479 A22 2.22630 -0.00008 0.00000 -0.00442 -0.00441 2.22189 A23 2.01517 0.00017 0.00000 0.00529 0.00537 2.02054 A24 1.91096 -0.00003 0.00000 -0.00310 -0.00323 1.90773 A25 1.89770 -0.00038 0.00000 -0.02737 -0.02741 1.87028 A26 1.56176 0.00036 0.00000 -0.00948 -0.00911 1.55265 A27 1.82188 0.00023 0.00000 -0.01654 -0.01637 1.80551 A28 2.19950 -0.00007 0.00000 0.01807 0.01756 2.21705 A29 1.89991 -0.00013 0.00000 0.00558 0.00464 1.90456 A30 2.00803 0.00009 0.00000 0.00980 0.00949 2.01752 A31 1.92316 -0.00002 0.00000 0.00180 0.00175 1.92491 A32 1.88575 -0.00010 0.00000 -0.00190 -0.00189 1.88386 A33 1.96698 0.00022 0.00000 0.00224 0.00231 1.96929 A34 1.83995 0.00005 0.00000 -0.00112 -0.00111 1.83884 A35 1.93661 -0.00016 0.00000 -0.00003 0.00000 1.93661 A36 1.90624 -0.00001 0.00000 -0.00132 -0.00140 1.90484 A37 1.96917 -0.00011 0.00000 -0.00062 -0.00055 1.96862 A38 1.92456 -0.00003 0.00000 -0.00228 -0.00228 1.92228 A39 1.88678 0.00008 0.00000 0.00122 0.00117 1.88795 A40 1.93809 0.00009 0.00000 -0.00068 -0.00068 1.93741 A41 1.90284 -0.00001 0.00000 0.00226 0.00221 1.90504 A42 1.83680 -0.00002 0.00000 0.00029 0.00030 1.83710 A43 1.86710 -0.00046 0.00000 0.00076 -0.00103 1.86607 A44 1.86748 0.00011 0.00000 0.00171 -0.00002 1.86746 A45 1.87735 0.00051 0.00000 0.00188 0.00037 1.87772 A46 1.91302 -0.00004 0.00000 0.00256 0.00292 1.91594 A47 1.91324 -0.00021 0.00000 0.00303 0.00342 1.91666 A48 1.92184 -0.00027 0.00000 -0.00552 -0.00509 1.91675 A49 1.91678 -0.00010 0.00000 -0.00021 0.00010 1.91688 A50 1.92111 0.00012 0.00000 -0.00162 -0.00165 1.91946 D1 -1.12981 -0.00018 0.00000 -0.01827 -0.01829 -1.14811 D2 -2.96730 -0.00026 0.00000 -0.01515 -0.01515 -2.98245 D3 0.56893 0.00002 0.00000 0.00854 0.00853 0.57746 D4 1.77017 0.00003 0.00000 -0.02066 -0.02067 1.74950 D5 -0.06732 -0.00005 0.00000 -0.01753 -0.01752 -0.08485 D6 -2.81427 0.00024 0.00000 0.00616 0.00616 -2.80812 D7 0.02597 0.00008 0.00000 -0.02369 -0.02369 0.00228 D8 2.90378 0.00010 0.00000 -0.00798 -0.00799 2.89579 D9 -2.87476 -0.00012 0.00000 -0.02127 -0.02127 -2.89604 D10 0.00305 -0.00011 0.00000 -0.00556 -0.00558 -0.00253 D11 -3.05205 -0.00009 0.00000 0.01114 0.01122 -3.04082 D12 0.98525 0.00004 0.00000 0.01238 0.01236 0.99761 D13 -1.02849 -0.00002 0.00000 0.01324 0.01364 -1.01485 D14 -0.93368 -0.00004 0.00000 0.00744 0.00743 -0.92625 D15 3.10362 0.00009 0.00000 0.00868 0.00857 3.11219 D16 1.08988 0.00003 0.00000 0.00954 0.00985 1.09973 D17 1.11224 0.00002 0.00000 0.00620 0.00624 1.11848 D18 -1.13365 0.00015 0.00000 0.00743 0.00738 -1.12627 D19 3.13580 0.00009 0.00000 0.00829 0.00866 -3.13873 D20 -0.54052 -0.00006 0.00000 0.00311 0.00312 -0.53741 D21 -2.71873 -0.00008 0.00000 0.00621 0.00616 -2.71258 D22 1.56509 -0.00009 0.00000 0.00639 0.00635 1.57144 D23 1.19792 0.00005 0.00000 0.02636 0.02648 1.22440 D24 -0.98029 0.00004 0.00000 0.02946 0.02952 -0.95077 D25 -2.97965 0.00003 0.00000 0.02964 0.02971 -2.94994 D26 2.98421 0.00021 0.00000 0.02634 0.02639 3.01060 D27 0.80600 0.00019 0.00000 0.02944 0.02943 0.83543 D28 -1.19336 0.00018 0.00000 0.02962 0.02962 -1.16374 D29 1.15671 -0.00016 0.00000 -0.00595 -0.00606 1.15066 D30 -1.72033 -0.00017 0.00000 -0.02145 -0.02155 -1.74188 D31 3.00140 -0.00008 0.00000 -0.01480 -0.01484 2.98656 D32 0.12436 -0.00009 0.00000 -0.03030 -0.03033 0.09403 D33 -0.61705 -0.00017 0.00000 0.02611 0.02618 -0.59087 D34 2.78910 -0.00018 0.00000 0.01062 0.01069 2.79978 D35 -0.99670 -0.00006 0.00000 0.00570 0.00544 -0.99127 D36 3.04956 -0.00004 0.00000 -0.00292 -0.00326 3.04630 D37 1.02891 -0.00026 0.00000 -0.00855 -0.00891 1.02000 D38 -3.11406 0.00002 0.00000 0.00758 0.00752 -3.10654 D39 0.93221 0.00004 0.00000 -0.00105 -0.00117 0.93103 D40 -1.08845 -0.00018 0.00000 -0.00668 -0.00683 -1.09527 D41 1.12699 -0.00004 0.00000 0.00339 0.00340 1.13039 D42 -1.10993 -0.00002 0.00000 -0.00523 -0.00529 -1.11522 D43 -3.13059 -0.00024 0.00000 -0.01086 -0.01094 -3.14153 D44 2.75654 0.00012 0.00000 -0.01022 -0.01025 2.74629 D45 -1.52485 0.00012 0.00000 -0.01166 -0.01170 -1.53655 D46 0.58296 0.00018 0.00000 -0.01320 -0.01329 0.56967 D47 0.93862 0.00008 0.00000 0.03180 0.03174 0.97036 D48 2.94042 0.00008 0.00000 0.03037 0.03029 2.97071 D49 -1.23496 0.00014 0.00000 0.02882 0.02870 -1.20625 D50 -0.84796 -0.00001 0.00000 0.02920 0.02923 -0.81873 D51 1.15384 -0.00001 0.00000 0.02776 0.02778 1.18162 D52 -3.02154 0.00006 0.00000 0.02621 0.02619 -2.99535 D53 0.00344 -0.00010 0.00000 -0.00759 -0.00761 -0.00417 D54 1.81120 0.00003 0.00000 -0.03356 -0.03389 1.77731 D55 -1.97127 -0.00011 0.00000 0.02312 0.02303 -1.94825 D56 -1.74418 0.00009 0.00000 -0.02181 -0.02166 -1.76585 D57 0.06357 0.00022 0.00000 -0.04778 -0.04795 0.01563 D58 2.56428 0.00008 0.00000 0.00890 0.00897 2.57325 D59 1.95716 -0.00011 0.00000 -0.01923 -0.01907 1.93809 D60 -2.51827 0.00002 0.00000 -0.04520 -0.04535 -2.56362 D61 -0.01755 -0.00013 0.00000 0.01148 0.01156 -0.00599 D62 1.94167 0.00050 0.00000 0.07337 0.07333 2.01500 D63 -2.67711 0.00008 0.00000 0.05882 0.05891 -2.61820 D64 -0.02051 0.00018 0.00000 0.05353 0.05356 0.03305 D65 -1.97567 0.00040 0.00000 -0.03472 -0.03459 -2.01026 D66 0.04839 0.00002 0.00000 -0.07200 -0.07199 -0.02360 D67 2.62690 -0.00016 0.00000 -0.01864 -0.01877 2.60814 D68 -0.01912 0.00004 0.00000 -0.00010 -0.00016 -0.01928 D69 2.15169 -0.00001 0.00000 -0.00410 -0.00410 2.14760 D70 -2.11553 0.00002 0.00000 -0.00279 -0.00280 -2.11834 D71 -2.18530 0.00003 0.00000 -0.00412 -0.00419 -2.18949 D72 -0.01449 -0.00002 0.00000 -0.00812 -0.00813 -0.02262 D73 2.00147 0.00000 0.00000 -0.00682 -0.00684 1.99463 D74 2.07693 0.00006 0.00000 -0.00196 -0.00201 2.07492 D75 -2.03545 0.00001 0.00000 -0.00596 -0.00595 -2.04139 D76 -0.01949 0.00003 0.00000 -0.00465 -0.00466 -0.02415 D77 0.04996 -0.00016 0.00000 -0.09713 -0.09701 -0.04705 D78 -2.03943 -0.00010 0.00000 -0.09305 -0.09275 -2.13218 D79 2.13338 -0.00010 0.00000 -0.09457 -0.09472 2.03866 D80 -0.06038 0.00006 0.00000 0.10387 0.10390 0.04353 D81 2.02339 0.00016 0.00000 0.10494 0.10476 2.12815 D82 -2.14155 0.00006 0.00000 0.09923 0.09951 -2.04204 Item Value Threshold Converged? Maximum Force 0.002023 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.179065 0.001800 NO RMS Displacement 0.031834 0.001200 NO Predicted change in Energy=-2.047945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842772 -0.711512 1.470535 2 6 0 1.126120 -1.364689 0.284257 3 6 0 1.101540 1.368003 0.297314 4 6 0 0.831307 0.699900 1.478305 5 1 0 0.416414 -1.260281 2.306943 6 1 0 0.393985 1.232103 2.319689 7 6 0 -0.753402 -0.690259 -0.885544 8 1 0 -0.443264 -1.340571 -1.691408 9 6 0 -0.755981 0.692231 -0.878243 10 1 0 -0.459756 1.348039 -1.684930 11 1 0 0.952960 2.445871 0.255123 12 1 0 0.991164 -2.443878 0.230240 13 6 0 2.085074 0.793663 -0.701788 14 1 0 1.889600 1.197842 -1.704028 15 1 0 3.088306 1.152773 -0.433769 16 6 0 2.088129 -0.764195 -0.719973 17 1 0 1.871498 -1.146639 -1.726629 18 1 0 3.098765 -1.125438 -0.484700 19 8 0 -1.802954 -1.155405 -0.104354 20 8 0 -1.813829 1.141361 -0.097119 21 6 0 -2.506005 -0.011565 0.368445 22 1 0 -2.526374 -0.015569 1.464979 23 1 0 -3.534436 -0.015269 -0.027205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383539 0.000000 3 C 2.401623 2.732834 0.000000 4 C 1.411480 2.403163 1.383521 0.000000 5 H 1.087431 2.146122 3.378740 2.168198 0.000000 6 H 2.167974 3.379694 2.146883 1.087390 2.492517 7 C 2.845932 2.314281 3.012708 3.167275 3.447516 8 H 3.470949 2.523252 3.698352 3.979338 4.090514 9 C 3.169110 3.020700 2.299779 2.841278 3.915638 10 H 3.986890 3.708314 2.523358 3.477497 4.848305 11 H 3.385031 3.814603 1.088878 2.135273 4.270059 12 H 2.135754 1.088936 3.814069 3.386231 2.458442 13 C 2.920249 2.559367 1.515061 2.516651 4.006941 14 H 3.849589 3.332078 2.157629 3.390454 4.929557 15 H 3.484875 3.271597 2.127920 2.992518 4.524747 16 C 2.520321 1.514771 2.560176 2.924996 3.493273 17 H 3.386661 2.155643 3.318524 3.842305 4.289509 18 H 3.013932 2.130696 3.289027 3.510928 3.873817 19 O 3.110817 2.962144 3.868464 3.589749 3.278864 20 O 3.598361 3.881885 2.950647 3.110240 4.064650 21 C 3.594278 3.876902 3.862984 3.588262 3.722580 22 H 3.440278 4.068777 4.054562 3.433089 3.304272 23 H 4.678453 4.861967 4.848817 4.673087 4.754736 6 7 8 9 10 6 H 0.000000 7 C 3.909666 0.000000 8 H 4.838237 1.080975 0.000000 9 C 3.441025 1.382512 2.211631 0.000000 10 H 4.096253 2.209051 2.688668 1.081008 0.000000 11 H 2.459292 3.748080 4.480576 2.698194 2.639092 12 H 4.270276 2.713607 2.639621 3.757184 4.489062 13 C 3.490177 3.208230 3.453520 2.848336 2.783893 14 H 4.292824 3.349672 3.447601 2.817208 2.354229 15 H 3.853205 4.284809 4.502267 3.897204 3.767263 16 C 4.011842 2.847311 2.771975 3.199248 3.447375 17 H 4.920787 2.793887 2.323139 3.317355 3.414660 18 H 4.553947 3.897338 3.748119 4.279937 4.496855 19 O 4.050027 1.388588 2.098042 2.260268 3.251097 20 O 3.274696 2.258529 3.252721 1.389573 2.096992 21 C 3.709987 2.259365 3.203771 2.261004 3.201875 22 H 3.288725 3.020528 4.007213 3.020920 4.006528 23 H 4.743031 2.987725 3.752510 2.990757 3.749709 11 12 13 14 15 11 H 0.000000 12 H 4.889962 0.000000 13 C 2.219719 3.542173 0.000000 14 H 2.504624 4.220273 1.098206 0.000000 15 H 2.589667 4.216018 1.098757 1.747136 0.000000 16 C 3.541743 2.219813 1.557968 2.203944 2.181063 17 H 4.204424 2.507420 2.204697 2.344659 2.905065 18 H 4.231555 2.586775 2.181202 2.889025 2.278804 19 O 4.549008 3.095031 4.390052 4.661725 5.418544 20 O 3.079113 4.563890 3.960803 4.037416 4.913694 21 C 4.244558 4.262094 4.782447 5.007909 5.770229 22 H 4.430373 4.449083 5.158991 5.569183 6.041101 23 H 5.125782 5.142516 5.717370 5.805474 6.737234 16 17 18 19 20 16 C 0.000000 17 H 1.098430 0.000000 18 H 1.098742 1.746145 0.000000 19 O 3.958858 4.016647 4.916545 0.000000 20 O 4.386840 4.633776 5.424221 2.296803 0.000000 21 C 4.780918 4.984000 5.777717 1.423443 1.423058 22 H 5.160242 5.550402 6.056009 2.070113 2.070352 23 H 5.714372 5.778595 6.741003 2.074582 2.074408 21 22 23 21 C 0.000000 22 H 1.096731 0.000000 23 H 1.101917 1.800778 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 -0.799322 0.709779 1.469410 2 6 0 -1.102240 1.367419 0.290457 3 6 0 -1.086675 -1.365367 0.295104 4 6 0 -0.792495 -0.701680 1.472860 5 1 0 -0.355789 1.254635 2.299420 6 1 0 -0.341567 -1.237836 2.304496 7 6 0 0.753143 0.690212 -0.915710 8 1 0 0.430431 1.343946 -1.713831 9 6 0 0.751175 -0.692294 -0.912482 10 1 0 0.437937 -1.344711 -1.715484 11 1 0 -0.942547 -2.443593 0.247048 12 1 0 -0.964648 2.446309 0.237105 13 6 0 -2.086479 -0.784786 -0.684043 14 1 0 -1.910851 -1.186633 -1.690884 15 1 0 -3.085818 -1.141347 -0.398644 16 6 0 -2.084594 0.773121 -0.697634 17 1 0 -1.885231 1.157832 -1.706991 18 1 0 -3.089500 1.137027 -0.442743 19 8 0 1.818461 1.149534 -0.152628 20 8 0 1.821692 -1.147266 -0.152279 21 6 0 2.526218 0.001959 0.303815 22 1 0 2.566776 0.002636 1.399795 23 1 0 3.547200 0.003413 -0.110691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9351304 1.0012170 0.9324561 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8765816912 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.010691 -0.001501 0.006463 Ang= -1.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490332478 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000586011 -0.000207350 -0.000392776 2 6 -0.000434574 0.000266041 0.000377541 3 6 -0.000100387 0.000094563 0.000127586 4 6 -0.000025196 -0.000116902 -0.000024439 5 1 -0.000033781 0.000016204 -0.000054072 6 1 -0.000027830 0.000004909 -0.000054663 7 6 0.000428702 -0.000055574 -0.000297959 8 1 -0.000152704 0.000157469 0.000044517 9 6 -0.000158942 -0.000618636 -0.000467044 10 1 0.000255184 -0.000016798 0.000024734 11 1 0.000084589 0.000018607 -0.000043280 12 1 0.000135790 0.000033773 0.000006858 13 6 -0.000079769 -0.000030451 0.000022673 14 1 -0.000087341 0.000025364 0.000010682 15 1 -0.000005682 -0.000012313 -0.000043304 16 6 -0.000103070 -0.000037318 0.000048556 17 1 0.000037086 0.000037756 -0.000016337 18 1 -0.000010279 0.000000498 0.000097935 19 8 -0.000259253 -0.000138932 0.000591979 20 8 -0.000454251 0.000491521 0.000983796 21 6 -0.000009510 0.000087756 -0.000137089 22 1 0.000286057 -0.000014662 -0.000436847 23 1 0.000129148 0.000014474 -0.000369047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983796 RMS 0.000252486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578434 RMS 0.000124288 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 --- -0.03976 -0.00012 0.00073 0.00304 0.00444 Eigenvalues --- 0.01409 0.01425 0.01602 0.01620 0.02220 Eigenvalues --- 0.02386 0.02486 0.02591 0.02940 0.03085 Eigenvalues --- 0.03654 0.04066 0.04258 0.04576 0.04654 Eigenvalues --- 0.04765 0.05279 0.05619 0.06037 0.07097 Eigenvalues --- 0.07292 0.08329 0.08409 0.08512 0.08901 Eigenvalues --- 0.09913 0.10301 0.10527 0.11552 0.11752 Eigenvalues --- 0.11795 0.13084 0.14917 0.18316 0.18430 Eigenvalues --- 0.24460 0.24964 0.26567 0.27263 0.28591 Eigenvalues --- 0.32123 0.32255 0.32346 0.32629 0.32872 Eigenvalues --- 0.33237 0.33545 0.34746 0.35031 0.35330 Eigenvalues --- 0.35415 0.35610 0.35968 0.36128 0.36774 Eigenvalues --- 0.38238 0.41204 0.44496 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.59724 -0.58961 0.15206 -0.14852 -0.13167 D63 R13 D33 D3 D46 1 0.12697 0.12508 -0.11039 0.10681 0.10481 RFO step: Lambda0=1.888392229D-07 Lambda=-4.46807134D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05516076 RMS(Int)= 0.02759221 Iteration 2 RMS(Cart)= 0.03649321 RMS(Int)= 0.00378150 Iteration 3 RMS(Cart)= 0.00190175 RMS(Int)= 0.00336757 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00336757 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00336757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61451 -0.00050 0.00000 -0.00494 -0.00538 2.60913 R2 2.66731 0.00001 0.00000 0.00175 0.00085 2.66816 R3 2.05495 -0.00004 0.00000 -0.00095 -0.00095 2.05399 R4 4.37336 0.00005 0.00000 -0.01207 -0.01237 4.36098 R5 2.05779 -0.00005 0.00000 0.00023 0.00023 2.05802 R6 2.86250 -0.00015 0.00000 -0.00033 0.00042 2.86292 R7 2.61448 -0.00008 0.00000 -0.00183 -0.00226 2.61222 R8 4.34595 -0.00006 0.00000 -0.03429 -0.03458 4.31137 R9 2.05768 0.00001 0.00000 0.00039 0.00039 2.05807 R10 2.86305 -0.00015 0.00000 -0.00048 0.00026 2.86331 R11 2.05487 -0.00003 0.00000 -0.00095 -0.00095 2.05392 R12 2.04275 -0.00017 0.00000 0.00015 0.00015 2.04290 R13 2.61257 -0.00003 0.00000 -0.00352 -0.00366 2.60891 R14 2.62405 0.00021 0.00000 0.00195 0.00217 2.62622 R15 2.04281 0.00004 0.00000 0.00177 0.00177 2.04458 R16 2.62591 0.00058 0.00000 0.00474 0.00508 2.63099 R17 2.07531 0.00002 0.00000 0.00043 0.00043 2.07574 R18 2.07635 -0.00002 0.00000 -0.00014 -0.00014 2.07621 R19 2.94413 -0.00010 0.00000 -0.00039 0.00153 2.94566 R20 2.07573 -0.00001 0.00000 0.00019 0.00019 2.07592 R21 2.07632 0.00001 0.00000 0.00007 0.00007 2.07639 R22 2.68992 -0.00017 0.00000 -0.00374 -0.00451 2.68541 R23 2.68919 -0.00033 0.00000 -0.00431 -0.00493 2.68426 R24 2.07252 -0.00044 0.00000 -0.00652 -0.00652 2.06600 R25 2.08232 0.00001 0.00000 0.00987 0.00987 2.09219 A1 2.06970 0.00010 0.00000 0.00120 0.00170 2.07141 A2 2.09618 -0.00007 0.00000 0.00008 -0.00016 2.09602 A3 2.09117 -0.00004 0.00000 -0.00152 -0.00185 2.08932 A4 1.70066 0.00015 0.00000 -0.01825 -0.01753 1.68312 A5 2.07720 0.00002 0.00000 -0.00050 -0.00109 2.07610 A6 2.10755 -0.00003 0.00000 0.00404 0.00377 2.11132 A7 1.73461 0.00002 0.00000 0.00892 0.00914 1.74376 A8 1.63599 -0.00010 0.00000 0.00646 0.00541 1.64140 A9 2.02495 -0.00002 0.00000 -0.00204 -0.00114 2.02380 A10 1.70790 0.00008 0.00000 -0.01351 -0.01279 1.69511 A11 2.07652 0.00010 0.00000 0.00039 -0.00024 2.07628 A12 2.10209 -0.00006 0.00000 0.00380 0.00353 2.10562 A13 1.73235 0.00001 0.00000 0.00226 0.00247 1.73482 A14 1.64673 -0.00010 0.00000 0.00628 0.00524 1.65197 A15 2.02448 -0.00004 0.00000 -0.00188 -0.00095 2.02353 A16 2.06757 -0.00005 0.00000 -0.00018 0.00034 2.06791 A17 2.09086 0.00005 0.00000 0.00020 -0.00015 2.09071 A18 2.09752 0.00000 0.00000 0.00059 0.00035 2.09786 A19 1.53929 0.00005 0.00000 -0.00355 -0.00395 1.53534 A20 1.86530 -0.00006 0.00000 -0.00165 -0.00148 1.86381 A21 1.80479 0.00008 0.00000 -0.03746 -0.03372 1.77107 A22 2.22189 0.00001 0.00000 0.00473 0.00599 2.22788 A23 2.02054 0.00001 0.00000 0.02092 0.02385 2.04438 A24 1.90773 -0.00004 0.00000 -0.00320 -0.00949 1.89823 A25 1.87028 0.00003 0.00000 0.00591 0.00605 1.87633 A26 1.55265 -0.00012 0.00000 -0.00425 -0.00466 1.54798 A27 1.80551 -0.00007 0.00000 -0.04649 -0.04280 1.76271 A28 2.21705 0.00000 0.00000 0.00234 0.00357 2.22063 A29 1.90456 0.00011 0.00000 0.00123 -0.00490 1.89965 A30 2.01752 -0.00003 0.00000 0.02003 0.02284 2.04036 A31 1.92491 -0.00004 0.00000 -0.00412 -0.00404 1.92087 A32 1.88386 0.00001 0.00000 0.00326 0.00334 1.88720 A33 1.96929 0.00000 0.00000 0.00003 -0.00025 1.96904 A34 1.83884 0.00001 0.00000 -0.00003 -0.00006 1.83878 A35 1.93661 0.00004 0.00000 -0.00080 -0.00056 1.93605 A36 1.90484 -0.00003 0.00000 0.00186 0.00177 1.90662 A37 1.96862 0.00002 0.00000 0.00050 0.00023 1.96885 A38 1.92228 0.00002 0.00000 0.00000 0.00008 1.92236 A39 1.88795 -0.00004 0.00000 -0.00094 -0.00085 1.88710 A40 1.93741 -0.00002 0.00000 -0.00089 -0.00065 1.93676 A41 1.90504 -0.00001 0.00000 0.00109 0.00102 1.90607 A42 1.83710 0.00002 0.00000 0.00022 0.00018 1.83728 A43 1.86607 -0.00019 0.00000 -0.00736 -0.03047 1.83560 A44 1.86746 -0.00040 0.00000 -0.01024 -0.03273 1.83473 A45 1.87772 0.00051 0.00000 0.00022 -0.01840 1.85933 A46 1.91594 -0.00029 0.00000 -0.00808 -0.00277 1.91317 A47 1.91666 -0.00014 0.00000 0.00499 0.00890 1.92556 A48 1.91675 -0.00024 0.00000 -0.00718 -0.00217 1.91458 A49 1.91688 -0.00018 0.00000 0.00546 0.00965 1.92653 A50 1.91946 0.00034 0.00000 0.00445 0.00419 1.92365 D1 -1.14811 0.00011 0.00000 -0.00421 -0.00326 -1.15137 D2 -2.98245 -0.00002 0.00000 -0.00345 -0.00307 -2.98553 D3 0.57746 0.00007 0.00000 -0.00701 -0.00697 0.57049 D4 1.74950 0.00003 0.00000 -0.00555 -0.00493 1.74457 D5 -0.08485 -0.00009 0.00000 -0.00478 -0.00474 -0.08959 D6 -2.80812 0.00000 0.00000 -0.00834 -0.00864 -2.81676 D7 0.00228 -0.00007 0.00000 -0.00470 -0.00471 -0.00243 D8 2.89579 -0.00006 0.00000 -0.00190 -0.00223 2.89356 D9 -2.89604 0.00001 0.00000 -0.00360 -0.00329 -2.89933 D10 -0.00253 0.00001 0.00000 -0.00080 -0.00081 -0.00334 D11 -3.04082 -0.00005 0.00000 0.01904 0.01925 -3.02157 D12 0.99761 -0.00006 0.00000 0.01563 0.01461 1.01222 D13 -1.01485 -0.00003 0.00000 0.03668 0.04035 -0.97450 D14 -0.92625 0.00002 0.00000 0.01580 0.01558 -0.91066 D15 3.11219 0.00001 0.00000 0.01238 0.01094 3.12312 D16 1.09973 0.00004 0.00000 0.03344 0.03668 1.13641 D17 1.11848 -0.00003 0.00000 0.01653 0.01713 1.13561 D18 -1.12627 -0.00004 0.00000 0.01312 0.01249 -1.11378 D19 -3.13873 0.00000 0.00000 0.03417 0.03823 -3.10050 D20 -0.53741 -0.00004 0.00000 0.01175 0.01195 -0.52546 D21 -2.71258 -0.00005 0.00000 0.01254 0.01257 -2.70000 D22 1.57144 -0.00007 0.00000 0.01280 0.01279 1.58423 D23 1.22440 0.00006 0.00000 -0.00501 -0.00469 1.21971 D24 -0.95077 0.00006 0.00000 -0.00422 -0.00406 -0.95483 D25 -2.94994 0.00004 0.00000 -0.00396 -0.00384 -2.95378 D26 3.01060 0.00003 0.00000 0.00799 0.00819 3.01879 D27 0.83543 0.00003 0.00000 0.00878 0.00882 0.84425 D28 -1.16374 0.00001 0.00000 0.00904 0.00904 -1.15470 D29 1.15066 -0.00003 0.00000 0.01102 0.01008 1.16074 D30 -1.74188 -0.00004 0.00000 0.00827 0.00766 -1.73422 D31 2.98656 0.00006 0.00000 0.00554 0.00514 2.99170 D32 0.09403 0.00005 0.00000 0.00279 0.00272 0.09675 D33 -0.59087 0.00005 0.00000 0.01103 0.01099 -0.57988 D34 2.79978 0.00003 0.00000 0.00828 0.00857 2.80835 D35 -0.99127 0.00008 0.00000 0.00399 0.00503 -0.98624 D36 3.04630 0.00012 0.00000 0.00177 0.00163 3.04794 D37 1.02000 0.00019 0.00000 -0.01331 -0.01707 1.00292 D38 -3.10654 -0.00005 0.00000 0.00669 0.00812 -3.09841 D39 0.93103 -0.00001 0.00000 0.00448 0.00473 0.93576 D40 -1.09527 0.00006 0.00000 -0.01061 -0.01398 -1.10926 D41 1.13039 0.00002 0.00000 0.00684 0.00749 1.13788 D42 -1.11522 0.00005 0.00000 0.00463 0.00410 -1.11113 D43 -3.14153 0.00013 0.00000 -0.01046 -0.01461 3.12704 D44 2.74629 0.00000 0.00000 -0.00950 -0.00952 2.73677 D45 -1.53655 -0.00001 0.00000 -0.00988 -0.00987 -1.54642 D46 0.56967 -0.00003 0.00000 -0.00531 -0.00551 0.56416 D47 0.97036 -0.00003 0.00000 0.00177 0.00160 0.97197 D48 2.97071 -0.00003 0.00000 0.00139 0.00125 2.97197 D49 -1.20625 -0.00006 0.00000 0.00596 0.00561 -1.20064 D50 -0.81873 0.00001 0.00000 -0.00367 -0.00372 -0.82245 D51 1.18162 0.00001 0.00000 -0.00406 -0.00407 1.17755 D52 -2.99535 -0.00001 0.00000 0.00052 0.00029 -2.99506 D53 -0.00417 0.00002 0.00000 -0.01102 -0.01107 -0.01524 D54 1.77731 -0.00011 0.00000 -0.01065 -0.01053 1.76678 D55 -1.94825 0.00003 0.00000 0.03928 0.03759 -1.91066 D56 -1.76585 0.00000 0.00000 -0.00706 -0.00725 -1.77310 D57 0.01563 -0.00013 0.00000 -0.00669 -0.00671 0.00891 D58 2.57325 0.00001 0.00000 0.04324 0.04140 2.61466 D59 1.93809 0.00006 0.00000 -0.05661 -0.05477 1.88332 D60 -2.56362 -0.00007 0.00000 -0.05625 -0.05423 -2.61785 D61 -0.00599 0.00007 0.00000 -0.00631 -0.00611 -0.01210 D62 2.01500 0.00000 0.00000 0.20626 0.20399 2.21899 D63 -2.61820 0.00010 0.00000 0.18915 0.18822 -2.42997 D64 0.03305 0.00005 0.00000 0.22766 0.22511 0.25816 D65 -2.01026 -0.00022 0.00000 -0.20252 -0.20038 -2.21064 D66 -0.02360 -0.00017 0.00000 -0.21783 -0.21551 -0.23912 D67 2.60814 -0.00004 0.00000 -0.17995 -0.17899 2.42915 D68 -0.01928 0.00000 0.00000 -0.00537 -0.00537 -0.02465 D69 2.14760 0.00003 0.00000 -0.00568 -0.00559 2.14200 D70 -2.11834 0.00004 0.00000 -0.00527 -0.00514 -2.12348 D71 -2.18949 0.00002 0.00000 0.00066 0.00057 -2.18892 D72 -0.02262 0.00005 0.00000 0.00035 0.00035 -0.02227 D73 1.99463 0.00006 0.00000 0.00076 0.00080 1.99543 D74 2.07492 0.00000 0.00000 0.00004 -0.00009 2.07483 D75 -2.04139 0.00003 0.00000 -0.00027 -0.00031 -2.04170 D76 -0.02415 0.00004 0.00000 0.00014 0.00014 -0.02400 D77 -0.04705 -0.00017 0.00000 -0.35810 -0.35687 -0.40392 D78 -2.13218 -0.00002 0.00000 -0.34500 -0.34209 -2.47427 D79 2.03866 -0.00016 0.00000 -0.34855 -0.35121 1.68744 D80 0.04353 0.00021 0.00000 0.35454 0.35270 0.39622 D81 2.12815 0.00002 0.00000 0.34087 0.33751 2.46565 D82 -2.04204 0.00018 0.00000 0.34529 0.34753 -1.69451 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.640940 0.001800 NO RMS Displacement 0.088699 0.001200 NO Predicted change in Energy=-4.463499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896102 -0.717335 1.473138 2 6 0 1.157530 -1.368162 0.283856 3 6 0 1.120374 1.365374 0.299283 4 6 0 0.875021 0.694403 1.482677 5 1 0 0.490248 -1.267853 2.317900 6 1 0 0.450582 1.222365 2.332635 7 6 0 -0.761166 -0.694219 -0.807031 8 1 0 -0.486080 -1.354430 -1.617667 9 6 0 -0.756812 0.686346 -0.805361 10 1 0 -0.483081 1.341107 -1.622041 11 1 0 0.968135 2.443147 0.262785 12 1 0 1.030979 -2.448753 0.235347 13 6 0 2.079256 0.796331 -0.726659 14 1 0 1.850647 1.201794 -1.721593 15 1 0 3.088718 1.159415 -0.489457 16 6 0 2.085947 -0.762274 -0.748686 17 1 0 1.838529 -1.142348 -1.749236 18 1 0 3.104075 -1.122336 -0.545982 19 8 0 -1.746466 -1.139132 0.066238 20 8 0 -1.751114 1.138086 0.058171 21 6 0 -2.557584 -0.000872 0.322857 22 1 0 -2.865545 0.001410 1.371864 23 1 0 -3.446663 -0.005551 -0.336898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380692 0.000000 3 C 2.401232 2.733832 0.000000 4 C 1.411928 2.402323 1.382325 0.000000 5 H 1.086927 2.143050 3.377241 2.167047 0.000000 6 H 2.167870 3.377588 2.145598 1.086885 2.490577 7 C 2.818908 2.307732 3.001008 3.138176 3.414716 8 H 3.445198 2.513450 3.694960 3.957581 4.055786 9 C 3.145473 3.011993 2.281479 2.810349 3.889577 10 H 3.964778 3.696510 2.502628 3.449920 4.824643 11 H 3.385084 3.816070 1.089083 2.134224 4.268887 12 H 2.132633 1.089057 3.815711 3.385201 2.454372 13 C 2.920641 2.560419 1.515197 2.518281 4.006886 14 H 3.847144 3.332703 2.154993 3.387719 4.926189 15 H 3.490205 3.273552 2.130471 3.001000 4.530444 16 C 2.520764 1.514991 2.560753 2.926983 3.493681 17 H 3.384153 2.155971 3.316752 3.840217 4.286631 18 H 3.019274 2.130281 3.292149 3.519187 3.880088 19 O 3.023317 2.921131 3.813874 3.498621 3.176388 20 O 3.528805 3.846091 2.890543 3.020374 3.989814 21 C 3.710042 3.958923 3.923590 3.689359 3.856775 22 H 3.831036 4.386869 4.347227 3.805832 3.710439 23 H 4.758410 4.841553 4.810612 4.741070 4.913311 6 7 8 9 10 6 H 0.000000 7 C 3.872871 0.000000 8 H 4.808544 1.081055 0.000000 9 C 3.404722 1.380574 2.213121 0.000000 10 H 4.065131 2.210006 2.695542 1.081946 0.000000 11 H 2.458139 3.738724 4.480227 2.683790 2.621658 12 H 4.267621 2.716013 2.632997 3.756078 4.483894 13 C 3.491899 3.208768 3.464190 2.839291 2.768404 14 H 4.289215 3.354528 3.464878 2.811407 2.340001 15 H 3.863667 4.284673 4.513475 3.887376 3.751467 16 C 4.013446 2.848523 2.778686 3.191080 3.433200 17 H 4.917309 2.801247 2.337969 3.312223 3.401999 18 H 4.563450 3.897630 3.753877 4.271424 4.482649 19 O 3.942111 1.389735 2.114347 2.251992 3.255459 20 O 3.166663 2.255197 3.259045 1.392261 2.114767 21 C 3.818976 2.232598 3.144659 2.233366 3.144376 22 H 3.662037 3.108037 4.054313 3.107442 4.053935 23 H 4.880850 2.811971 3.496411 2.816643 3.499700 11 12 13 14 15 11 H 0.000000 12 H 4.892381 0.000000 13 C 2.219368 3.543290 0.000000 14 H 2.501507 4.222318 1.098434 0.000000 15 H 2.590503 4.216457 1.098685 1.747219 0.000000 16 C 3.542217 2.219344 1.558775 2.204423 2.183035 17 H 4.202569 2.509462 2.205014 2.344336 2.906566 18 H 4.234266 2.582167 2.182700 2.890454 2.282503 19 O 4.498935 3.075371 4.360143 4.649247 5.382482 20 O 3.023139 4.542779 3.924854 4.017997 4.870762 21 C 4.290400 4.344832 4.820508 5.005864 5.821240 22 H 4.678594 4.741084 5.430170 5.766529 6.344977 23 H 5.083914 5.132833 5.597383 5.606831 6.640152 16 17 18 19 20 16 C 0.000000 17 H 1.098531 0.000000 18 H 1.098781 1.746375 0.000000 19 O 3.936180 4.018476 4.889054 0.000000 20 O 4.357226 4.620891 5.389561 2.277236 0.000000 21 C 4.826003 4.992228 5.836689 1.421056 1.420450 22 H 5.440332 5.760014 6.370032 2.063451 2.063923 23 H 5.599282 5.587509 6.648541 2.082832 2.082996 21 22 23 21 C 0.000000 22 H 1.093280 0.000000 23 H 1.107140 1.804886 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 -0.808235 0.728289 1.452205 2 6 0 -1.118605 1.369838 0.269667 3 6 0 -1.079254 -1.363487 0.304627 4 6 0 -0.785958 -0.683328 1.471753 5 1 0 -0.368394 1.285423 2.275339 6 1 0 -0.326705 -1.204596 2.307628 7 6 0 0.754123 0.687999 -0.893782 8 1 0 0.445633 1.341855 -1.697516 9 6 0 0.750646 -0.692513 -0.881293 10 1 0 0.444029 -1.353636 -1.680986 11 1 0 -0.928012 -2.441469 0.270223 12 1 0 -0.994780 2.450056 0.207680 13 6 0 -2.079742 -0.802641 -0.685473 14 1 0 -1.891899 -1.215718 -1.685792 15 1 0 -3.078413 -1.164151 -0.404269 16 6 0 -2.088239 0.755745 -0.719220 17 1 0 -1.882292 1.128144 -1.731976 18 1 0 -3.097406 1.117091 -0.477703 19 8 0 1.774154 1.139907 -0.065121 20 8 0 1.779794 -1.137303 -0.055819 21 6 0 2.595779 0.003880 0.166775 22 1 0 2.946510 0.009783 1.202252 23 1 0 3.457045 0.003699 -0.528912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9643276 1.0059424 0.9321361 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.4790260504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.06D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005143 -0.001998 -0.001598 Ang= 0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490351029 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417809 0.000640229 0.001232046 2 6 0.000690861 -0.000252607 -0.000715800 3 6 0.000733710 -0.000031354 0.000030824 4 6 0.000851207 -0.000266840 0.000409453 5 1 -0.000135908 -0.000018255 -0.000024603 6 1 -0.000096686 -0.000040803 -0.000046168 7 6 0.002113618 -0.001515320 -0.000730946 8 1 -0.000386430 -0.000122763 -0.000239017 9 6 0.001879198 0.002517278 -0.001466504 10 1 -0.000549045 -0.000073324 0.000011616 11 1 -0.000004536 -0.000073229 -0.000038746 12 1 -0.000012095 0.000043524 -0.000142632 13 6 -0.000235733 -0.000409900 -0.000081450 14 1 0.000129226 -0.000144477 0.000027348 15 1 -0.000049276 -0.000032839 0.000127765 16 6 -0.000109435 0.000448717 0.000215835 17 1 -0.000030414 0.000013169 0.000080046 18 1 -0.000014717 0.000076280 0.000036673 19 8 -0.004677909 -0.001276304 0.000369388 20 8 -0.004227575 0.000520508 0.000043437 21 6 0.000840402 -0.000021154 0.001257641 22 1 0.000971452 0.000000105 0.000018737 23 1 0.001902274 0.000019358 -0.000374943 ------------------------------------------------------------------- Cartesian Forces: Max 0.004677909 RMS 0.001035004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002746203 RMS 0.000535121 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03974 0.00072 0.00139 0.00304 0.00444 Eigenvalues --- 0.01409 0.01425 0.01602 0.01620 0.02218 Eigenvalues --- 0.02384 0.02485 0.02589 0.02933 0.03083 Eigenvalues --- 0.03654 0.04065 0.04257 0.04566 0.04652 Eigenvalues --- 0.04750 0.05277 0.05611 0.06020 0.07097 Eigenvalues --- 0.07292 0.08326 0.08409 0.08509 0.08893 Eigenvalues --- 0.09844 0.10301 0.10428 0.11540 0.11753 Eigenvalues --- 0.11794 0.13012 0.14844 0.18284 0.18367 Eigenvalues --- 0.24392 0.24933 0.25680 0.27112 0.27946 Eigenvalues --- 0.31697 0.32037 0.32126 0.32335 0.32572 Eigenvalues --- 0.33222 0.33543 0.34742 0.34999 0.35319 Eigenvalues --- 0.35412 0.35608 0.35938 0.36099 0.36764 Eigenvalues --- 0.38161 0.40821 0.44446 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.59685 -0.58925 0.15318 -0.14973 -0.13101 D63 R13 D33 D3 D46 1 0.12584 0.12440 -0.11073 0.10720 0.10507 RFO step: Lambda0=1.626324589D-06 Lambda=-7.18639644D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03930890 RMS(Int)= 0.00212714 Iteration 2 RMS(Cart)= 0.00257280 RMS(Int)= 0.00079554 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00079554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60913 0.00101 0.00000 0.00423 0.00412 2.61325 R2 2.66816 -0.00020 0.00000 -0.00062 -0.00085 2.66731 R3 2.05399 0.00004 0.00000 0.00042 0.00042 2.05441 R4 4.36098 0.00092 0.00000 -0.00154 -0.00160 4.35938 R5 2.05802 -0.00004 0.00000 -0.00024 -0.00024 2.05778 R6 2.86292 -0.00025 0.00000 -0.00085 -0.00069 2.86223 R7 2.61222 0.00040 0.00000 0.00166 0.00155 2.61376 R8 4.31137 0.00119 0.00000 0.03083 0.03078 4.34215 R9 2.05807 -0.00007 0.00000 -0.00035 -0.00035 2.05772 R10 2.86331 -0.00013 0.00000 -0.00113 -0.00096 2.86235 R11 2.05392 -0.00002 0.00000 0.00045 0.00045 2.05436 R12 2.04290 0.00016 0.00000 0.00022 0.00022 2.04312 R13 2.60891 0.00237 0.00000 0.00599 0.00600 2.61490 R14 2.62622 0.00275 0.00000 0.00452 0.00454 2.63075 R15 2.04458 -0.00019 0.00000 -0.00112 -0.00112 2.04346 R16 2.63099 0.00219 0.00000 0.00069 0.00081 2.63180 R17 2.07574 -0.00011 0.00000 -0.00038 -0.00038 2.07535 R18 2.07621 -0.00003 0.00000 0.00008 0.00008 2.07630 R19 2.94566 -0.00045 0.00000 -0.00287 -0.00244 2.94322 R20 2.07592 -0.00007 0.00000 -0.00027 -0.00027 2.07565 R21 2.07639 -0.00003 0.00000 -0.00010 -0.00010 2.07629 R22 2.68541 -0.00083 0.00000 0.00077 0.00056 2.68597 R23 2.68426 -0.00073 0.00000 0.00156 0.00144 2.68570 R24 2.06600 -0.00026 0.00000 0.00207 0.00207 2.06807 R25 2.09219 -0.00130 0.00000 -0.00676 -0.00676 2.08543 A1 2.07141 -0.00018 0.00000 -0.00210 -0.00199 2.06942 A2 2.09602 0.00006 0.00000 0.00029 0.00023 2.09626 A3 2.08932 0.00010 0.00000 0.00122 0.00115 2.09046 A4 1.68312 0.00058 0.00000 0.01476 0.01495 1.69807 A5 2.07610 0.00011 0.00000 0.00161 0.00145 2.07756 A6 2.11132 -0.00028 0.00000 -0.00372 -0.00380 2.10752 A7 1.74376 -0.00026 0.00000 -0.00537 -0.00533 1.73842 A8 1.64140 -0.00017 0.00000 -0.00200 -0.00224 1.63916 A9 2.02380 0.00010 0.00000 -0.00113 -0.00093 2.02288 A10 1.69511 0.00061 0.00000 0.00781 0.00798 1.70309 A11 2.07628 -0.00001 0.00000 0.00123 0.00107 2.07735 A12 2.10562 -0.00023 0.00000 -0.00195 -0.00201 2.10362 A13 1.73482 -0.00024 0.00000 -0.00041 -0.00038 1.73445 A14 1.65197 -0.00021 0.00000 -0.00578 -0.00601 1.64596 A15 2.02353 0.00017 0.00000 -0.00010 0.00012 2.02365 A16 2.06791 0.00015 0.00000 0.00037 0.00048 2.06839 A17 2.09071 -0.00010 0.00000 -0.00010 -0.00018 2.09053 A18 2.09786 -0.00007 0.00000 -0.00064 -0.00069 2.09717 A19 1.53534 0.00010 0.00000 0.00631 0.00623 1.54157 A20 1.86381 -0.00024 0.00000 0.00253 0.00257 1.86638 A21 1.77107 0.00089 0.00000 0.02109 0.02189 1.79296 A22 2.22788 -0.00001 0.00000 -0.00700 -0.00674 2.22114 A23 2.04438 -0.00011 0.00000 -0.01499 -0.01439 2.02999 A24 1.89823 -0.00022 0.00000 0.00686 0.00524 1.90347 A25 1.87633 -0.00039 0.00000 -0.00640 -0.00639 1.86994 A26 1.54798 0.00019 0.00000 0.00208 0.00195 1.54994 A27 1.76271 0.00104 0.00000 0.02458 0.02543 1.78813 A28 2.22063 0.00009 0.00000 -0.00271 -0.00239 2.21823 A29 1.89965 -0.00051 0.00000 0.00496 0.00355 1.90321 A30 2.04036 0.00005 0.00000 -0.01229 -0.01164 2.02872 A31 1.92087 0.00009 0.00000 0.00264 0.00267 1.92353 A32 1.88720 -0.00011 0.00000 -0.00229 -0.00227 1.88493 A33 1.96904 0.00014 0.00000 0.00031 0.00023 1.96928 A34 1.83878 0.00004 0.00000 0.00002 0.00001 1.83879 A35 1.93605 -0.00007 0.00000 0.00027 0.00033 1.93637 A36 1.90662 -0.00010 0.00000 -0.00109 -0.00110 1.90551 A37 1.96885 0.00024 0.00000 0.00049 0.00040 1.96925 A38 1.92236 -0.00008 0.00000 -0.00003 0.00000 1.92236 A39 1.88710 -0.00008 0.00000 -0.00048 -0.00045 1.88664 A40 1.93676 -0.00002 0.00000 0.00003 0.00009 1.93685 A41 1.90607 -0.00014 0.00000 -0.00052 -0.00054 1.90553 A42 1.83728 0.00007 0.00000 0.00049 0.00048 1.83776 A43 1.83560 -0.00069 0.00000 0.02452 0.01892 1.85452 A44 1.83473 -0.00031 0.00000 0.02522 0.01992 1.85465 A45 1.85933 0.00211 0.00000 0.02184 0.01747 1.87680 A46 1.91317 -0.00050 0.00000 -0.00092 0.00024 1.91341 A47 1.92556 -0.00115 0.00000 -0.01161 -0.01060 1.91496 A48 1.91458 -0.00044 0.00000 -0.00192 -0.00085 1.91373 A49 1.92653 -0.00123 0.00000 -0.01243 -0.01134 1.91520 A50 1.92365 0.00121 0.00000 0.00545 0.00536 1.92901 D1 -1.15137 -0.00004 0.00000 0.00225 0.00249 -1.14888 D2 -2.98553 -0.00011 0.00000 -0.00079 -0.00071 -2.98624 D3 0.57049 0.00007 0.00000 0.00834 0.00834 0.57883 D4 1.74457 -0.00007 0.00000 -0.00029 -0.00013 1.74444 D5 -0.08959 -0.00014 0.00000 -0.00332 -0.00332 -0.09291 D6 -2.81676 0.00003 0.00000 0.00580 0.00572 -2.81103 D7 -0.00243 0.00005 0.00000 0.00011 0.00010 -0.00233 D8 2.89356 -0.00004 0.00000 -0.00169 -0.00176 2.89180 D9 -2.89933 0.00008 0.00000 0.00277 0.00284 -2.89649 D10 -0.00334 0.00000 0.00000 0.00097 0.00097 -0.00236 D11 -3.02157 -0.00016 0.00000 -0.01391 -0.01386 -3.03543 D12 1.01222 -0.00014 0.00000 -0.00923 -0.00947 1.00275 D13 -0.97450 -0.00019 0.00000 -0.02654 -0.02563 -1.00013 D14 -0.91066 0.00005 0.00000 -0.00949 -0.00956 -0.92022 D15 3.12312 0.00007 0.00000 -0.00481 -0.00517 3.11796 D16 1.13641 0.00002 0.00000 -0.02212 -0.02133 1.11508 D17 1.13561 0.00007 0.00000 -0.01203 -0.01191 1.12370 D18 -1.11378 0.00009 0.00000 -0.00735 -0.00752 -1.12130 D19 -3.10050 0.00004 0.00000 -0.02466 -0.02368 -3.12418 D20 -0.52546 -0.00016 0.00000 -0.01242 -0.01237 -0.53783 D21 -2.70000 -0.00024 0.00000 -0.01280 -0.01278 -2.71279 D22 1.58423 -0.00024 0.00000 -0.01310 -0.01310 1.57113 D23 1.21971 0.00037 0.00000 0.00309 0.00317 1.22289 D24 -0.95483 0.00028 0.00000 0.00272 0.00276 -0.95207 D25 -2.95378 0.00029 0.00000 0.00242 0.00245 -2.95134 D26 3.01879 0.00001 0.00000 -0.00420 -0.00416 3.01464 D27 0.84425 -0.00008 0.00000 -0.00458 -0.00457 0.83968 D28 -1.15470 -0.00007 0.00000 -0.00488 -0.00488 -1.15959 D29 1.16074 -0.00005 0.00000 -0.00695 -0.00715 1.15358 D30 -1.73422 0.00004 0.00000 -0.00522 -0.00536 -1.73958 D31 2.99170 0.00004 0.00000 -0.00235 -0.00244 2.98926 D32 0.09675 0.00013 0.00000 -0.00063 -0.00064 0.09610 D33 -0.57988 -0.00013 0.00000 -0.00452 -0.00453 -0.58441 D34 2.80835 -0.00004 0.00000 -0.00279 -0.00273 2.80562 D35 -0.98624 0.00014 0.00000 -0.00261 -0.00234 -0.98858 D36 3.04794 0.00006 0.00000 0.00093 0.00089 3.04883 D37 1.00292 -0.00011 0.00000 0.01123 0.01034 1.01326 D38 -3.09841 0.00005 0.00000 -0.00589 -0.00553 -3.10394 D39 0.93576 -0.00004 0.00000 -0.00234 -0.00229 0.93347 D40 -1.10926 -0.00020 0.00000 0.00796 0.00715 -1.10210 D41 1.13788 -0.00003 0.00000 -0.00440 -0.00423 1.13366 D42 -1.11113 -0.00012 0.00000 -0.00085 -0.00099 -1.11211 D43 3.12704 -0.00028 0.00000 0.00945 0.00845 3.13550 D44 2.73677 0.00021 0.00000 0.00293 0.00293 2.73970 D45 -1.54642 0.00024 0.00000 0.00307 0.00309 -1.54333 D46 0.56416 0.00013 0.00000 0.00034 0.00029 0.56445 D47 0.97197 -0.00033 0.00000 -0.00232 -0.00236 0.96960 D48 2.97197 -0.00030 0.00000 -0.00217 -0.00221 2.96976 D49 -1.20064 -0.00041 0.00000 -0.00491 -0.00500 -1.20564 D50 -0.82245 0.00001 0.00000 0.00116 0.00115 -0.82131 D51 1.17755 0.00005 0.00000 0.00130 0.00130 1.17885 D52 -2.99506 -0.00007 0.00000 -0.00143 -0.00149 -2.99655 D53 -0.01524 -0.00001 0.00000 0.00699 0.00697 -0.00826 D54 1.76678 -0.00005 0.00000 0.00307 0.00308 1.76985 D55 -1.91066 -0.00080 0.00000 -0.02045 -0.02084 -1.93150 D56 -1.77310 0.00005 0.00000 -0.00043 -0.00045 -1.77355 D57 0.00891 0.00002 0.00000 -0.00435 -0.00435 0.00456 D58 2.61466 -0.00074 0.00000 -0.02788 -0.02826 2.58640 D59 1.88332 0.00080 0.00000 0.03522 0.03561 1.91893 D60 -2.61785 0.00077 0.00000 0.03130 0.03171 -2.58614 D61 -0.01210 0.00001 0.00000 0.00777 0.00780 -0.00431 D62 2.21899 -0.00066 0.00000 -0.09556 -0.09584 2.12315 D63 -2.42997 -0.00009 0.00000 -0.08076 -0.08092 -2.51089 D64 0.25816 -0.00072 0.00000 -0.11035 -0.11080 0.14736 D65 -2.21064 0.00082 0.00000 0.09242 0.09264 -2.11800 D66 -0.23912 0.00068 0.00000 0.09818 0.09854 -0.14058 D67 2.42915 0.00005 0.00000 0.08003 0.08011 2.50926 D68 -0.02465 0.00004 0.00000 0.00743 0.00744 -0.01721 D69 2.14200 0.00010 0.00000 0.00779 0.00781 2.14981 D70 -2.12348 0.00008 0.00000 0.00809 0.00812 -2.11536 D71 -2.18892 -0.00012 0.00000 0.00352 0.00350 -2.18542 D72 -0.02227 -0.00007 0.00000 0.00387 0.00387 -0.01840 D73 1.99543 -0.00008 0.00000 0.00417 0.00418 1.99961 D74 2.07483 -0.00008 0.00000 0.00399 0.00396 2.07879 D75 -2.04170 -0.00003 0.00000 0.00434 0.00433 -2.03737 D76 -0.02400 -0.00004 0.00000 0.00464 0.00464 -0.01936 D77 -0.40392 0.00057 0.00000 0.17099 0.17114 -0.23278 D78 -2.47427 0.00016 0.00000 0.16135 0.16196 -2.31231 D79 1.68744 -0.00028 0.00000 0.16265 0.16195 1.84939 D80 0.39622 -0.00046 0.00000 -0.16568 -0.16602 0.23021 D81 2.46565 -0.00009 0.00000 -0.15536 -0.15612 2.30953 D82 -1.69451 0.00034 0.00000 -0.15789 -0.15730 -1.85181 Item Value Threshold Converged? Maximum Force 0.002746 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.269616 0.001800 NO RMS Displacement 0.039057 0.001200 NO Predicted change in Energy=-4.379578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879011 -0.713417 1.475857 2 6 0 1.142268 -1.364836 0.284770 3 6 0 1.118315 1.367991 0.301325 4 6 0 0.865114 0.697965 1.484559 5 1 0 0.465051 -1.262587 2.317841 6 1 0 0.438550 1.228496 2.332154 7 6 0 -0.755637 -0.693599 -0.841774 8 1 0 -0.465756 -1.345688 -1.653982 9 6 0 -0.758198 0.690142 -0.838391 10 1 0 -0.473760 1.344868 -1.650641 11 1 0 0.969763 2.446005 0.262425 12 1 0 1.011944 -2.444695 0.232943 13 6 0 2.082727 0.794746 -0.716311 14 1 0 1.865893 1.198902 -1.714184 15 1 0 3.090850 1.155087 -0.469229 16 6 0 2.086371 -0.762622 -0.735085 17 1 0 1.852974 -1.144255 -1.738250 18 1 0 3.100682 -1.123868 -0.516288 19 8 0 -1.779752 -1.152140 -0.017778 20 8 0 -1.788041 1.140693 -0.016192 21 6 0 -2.543801 -0.008630 0.341188 22 1 0 -2.722870 -0.010205 1.420812 23 1 0 -3.500066 -0.011835 -0.209626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382873 0.000000 3 C 2.401885 2.732982 0.000000 4 C 1.411478 2.402386 1.383144 0.000000 5 H 1.087146 2.145333 3.378318 2.167527 0.000000 6 H 2.167551 3.378220 2.146114 1.087123 2.491265 7 C 2.836174 2.306883 3.011400 3.158340 3.434675 8 H 3.464688 2.518903 3.700887 3.974692 4.080280 9 C 3.163254 3.015990 2.297767 2.833954 3.907849 10 H 3.980141 3.701332 2.519010 3.469949 4.840355 11 H 3.385646 3.814808 1.088896 2.135463 4.270026 12 H 2.135376 1.088929 3.814783 3.385915 2.458306 13 C 2.920460 2.559379 1.514689 2.517097 4.006940 14 H 3.848020 3.330496 2.156326 3.388872 4.927323 15 H 3.488108 3.273454 2.128373 2.996690 4.528546 16 C 2.519604 1.514628 2.559451 2.924313 3.492707 17 H 3.385958 2.155544 3.318278 3.841372 4.288614 18 H 3.012131 2.129588 3.287496 3.510019 3.872736 19 O 3.080981 2.945331 3.853788 3.560228 3.241366 20 O 3.574508 3.867165 2.932472 3.080177 4.037312 21 C 3.674213 3.928051 3.912515 3.664324 3.812184 22 H 3.670298 4.250284 4.231712 3.657759 3.540616 23 H 4.744407 4.860690 4.847107 4.735914 4.865658 6 7 8 9 10 6 H 0.000000 7 C 3.897993 0.000000 8 H 4.830474 1.081172 0.000000 9 C 3.431382 1.383747 2.212536 0.000000 10 H 4.087605 2.211123 2.690570 1.081352 0.000000 11 H 2.459328 3.748783 4.484447 2.698276 2.637439 12 H 4.269403 2.710296 2.636646 3.756110 4.485086 13 C 3.490644 3.207370 3.457666 2.845470 2.776911 14 H 4.290808 3.348892 3.451833 2.812775 2.345063 15 H 3.858475 4.283911 4.506325 3.894563 3.760079 16 C 4.010963 2.844848 2.774472 3.195742 3.440062 17 H 4.919220 2.794926 2.328988 3.315565 3.408386 18 H 4.553481 3.893876 3.750071 4.276136 4.489772 19 O 4.013785 1.392135 2.107418 2.260748 3.256825 20 O 3.237306 2.260988 3.257742 1.392690 2.107237 21 C 3.793262 2.250802 3.175956 2.251237 3.175596 22 H 3.515609 3.075115 4.041341 3.074805 4.040859 23 H 4.848893 2.897638 3.615573 2.899304 3.616033 11 12 13 14 15 11 H 0.000000 12 H 4.890971 0.000000 13 C 2.218844 3.541418 0.000000 14 H 2.503058 4.218570 1.098230 0.000000 15 H 2.588590 4.215843 1.098730 1.747098 0.000000 16 C 3.540780 2.218298 1.557485 2.203365 2.181115 17 H 4.203894 2.506807 2.203831 2.343315 2.903399 18 H 4.229799 2.582394 2.181128 2.890487 2.279462 19 O 4.537069 3.086605 4.381445 4.657888 5.408315 20 O 3.063813 4.555984 3.948758 4.029615 4.899901 21 C 4.286789 4.311549 4.813364 5.012792 5.810361 22 H 4.583707 4.613742 5.320621 5.687433 6.223303 23 H 5.122810 5.145184 5.663469 5.702903 6.698453 16 17 18 19 20 16 C 0.000000 17 H 1.098389 0.000000 18 H 1.098725 1.746535 0.000000 19 O 3.951350 4.019550 4.905910 0.000000 20 O 4.376127 4.630708 5.410910 2.292849 0.000000 21 C 4.813041 4.994530 5.817148 1.421352 1.421209 22 H 5.323799 5.674865 6.237497 2.064711 2.064813 23 H 5.661102 5.681030 6.700787 2.072820 2.072865 21 22 23 21 C 0.000000 22 H 1.094374 0.000000 23 H 1.103563 1.806202 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 -0.814516 0.715106 1.464393 2 6 0 -1.108969 1.367870 0.281373 3 6 0 -1.092743 -1.365024 0.296189 4 6 0 -0.804606 -0.696316 1.472154 5 1 0 -0.375572 1.262641 2.294706 6 1 0 -0.356138 -1.228516 2.307304 7 6 0 0.754732 0.691511 -0.897976 8 1 0 0.444245 1.344846 -1.701521 9 6 0 0.753244 -0.692233 -0.895204 10 1 0 0.444286 -1.345723 -1.699453 11 1 0 -0.948561 -2.443457 0.252736 12 1 0 -0.976911 2.447360 0.226349 13 6 0 -2.083465 -0.788425 -0.693905 14 1 0 -1.895782 -1.192753 -1.697600 15 1 0 -3.085372 -1.145877 -0.418917 16 6 0 -2.082971 0.768955 -0.711964 17 1 0 -1.876526 1.150365 -1.721104 18 1 0 -3.089694 1.133119 -0.464796 19 8 0 1.802817 1.146608 -0.102711 20 8 0 1.804285 -1.146240 -0.102251 21 6 0 2.573163 0.000656 0.234341 22 1 0 2.782304 0.001186 1.308545 23 1 0 3.513685 0.001270 -0.342953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9477681 0.9993188 0.9283319 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9607951816 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003937 0.002195 0.001484 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490547883 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024378 0.000028610 -0.000070237 2 6 -0.000078268 0.000115535 -0.000051049 3 6 -0.000051019 -0.000071783 -0.000003858 4 6 0.000020025 -0.000010755 -0.000046838 5 1 -0.000019751 -0.000003666 0.000005548 6 1 -0.000004973 0.000005875 0.000012928 7 6 -0.000403467 0.000505972 0.000282081 8 1 -0.000109404 -0.000021090 -0.000011839 9 6 -0.000382496 -0.000610419 0.000190496 10 1 -0.000024134 0.000045018 0.000047854 11 1 -0.000029234 0.000002037 0.000035983 12 1 -0.000058665 0.000003315 0.000044667 13 6 0.000038855 0.000042067 -0.000001083 14 1 -0.000008151 0.000015136 -0.000008669 15 1 0.000014814 0.000001692 -0.000030690 16 6 0.000050670 -0.000067195 0.000037016 17 1 0.000025842 -0.000029312 -0.000013190 18 1 0.000014950 0.000008008 -0.000003549 19 8 0.000945268 0.000203870 0.000132853 20 8 0.000743407 -0.000211325 0.000212597 21 6 -0.000305981 0.000059245 -0.000788003 22 1 0.000012081 -0.000015681 -0.000146542 23 1 -0.000414747 0.000004846 0.000173524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945268 RMS 0.000230652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588414 RMS 0.000107398 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03975 0.00070 0.00253 0.00306 0.00443 Eigenvalues --- 0.01409 0.01425 0.01602 0.01620 0.02220 Eigenvalues --- 0.02385 0.02486 0.02590 0.02938 0.03087 Eigenvalues --- 0.03654 0.04066 0.04258 0.04573 0.04656 Eigenvalues --- 0.04760 0.05280 0.05619 0.06033 0.07097 Eigenvalues --- 0.07292 0.08328 0.08413 0.08522 0.08908 Eigenvalues --- 0.09932 0.10302 0.10486 0.11546 0.11751 Eigenvalues --- 0.11794 0.13057 0.14890 0.18313 0.18405 Eigenvalues --- 0.24441 0.24956 0.26175 0.27240 0.28362 Eigenvalues --- 0.32119 0.32177 0.32355 0.32389 0.32619 Eigenvalues --- 0.33226 0.33544 0.34747 0.35016 0.35325 Eigenvalues --- 0.35414 0.35609 0.35953 0.36114 0.36770 Eigenvalues --- 0.38207 0.41042 0.44483 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.59701 -0.58952 0.15257 -0.14894 -0.13101 D63 R13 D33 D3 D46 1 0.12629 0.12469 -0.11058 0.10690 0.10500 RFO step: Lambda0=6.125900805D-08 Lambda=-4.14585425D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01040694 RMS(Int)= 0.00011934 Iteration 2 RMS(Cart)= 0.00014940 RMS(Int)= 0.00004045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61325 -0.00009 0.00000 0.00008 0.00008 2.61333 R2 2.66731 -0.00011 0.00000 -0.00013 -0.00014 2.66717 R3 2.05441 0.00001 0.00000 -0.00006 -0.00006 2.05435 R4 4.35938 -0.00003 0.00000 -0.00908 -0.00908 4.35029 R5 2.05778 0.00000 0.00000 0.00004 0.00004 2.05782 R6 2.86223 0.00001 0.00000 0.00019 0.00020 2.86243 R7 2.61376 -0.00009 0.00000 -0.00039 -0.00039 2.61337 R8 4.34215 -0.00001 0.00000 0.00459 0.00459 4.34674 R9 2.05772 0.00000 0.00000 0.00003 0.00003 2.05774 R10 2.86235 0.00003 0.00000 -0.00016 -0.00015 2.86220 R11 2.05436 0.00002 0.00000 -0.00004 -0.00004 2.05432 R12 2.04312 -0.00001 0.00000 0.00023 0.00023 2.04335 R13 2.61490 -0.00051 0.00000 -0.00079 -0.00080 2.61410 R14 2.63075 -0.00059 0.00000 0.00041 0.00042 2.63117 R15 2.04346 -0.00001 0.00000 0.00009 0.00009 2.04355 R16 2.63180 -0.00043 0.00000 -0.00075 -0.00076 2.63105 R17 2.07535 0.00001 0.00000 0.00013 0.00013 2.07548 R18 2.07630 0.00001 0.00000 0.00002 0.00002 2.07631 R19 2.94322 0.00000 0.00000 0.00032 0.00034 2.94356 R20 2.07565 0.00002 0.00000 -0.00007 -0.00007 2.07559 R21 2.07629 0.00001 0.00000 -0.00002 -0.00002 2.07627 R22 2.68597 0.00002 0.00000 -0.00087 -0.00087 2.68510 R23 2.68570 -0.00006 0.00000 -0.00042 -0.00043 2.68527 R24 2.06807 -0.00015 0.00000 -0.00079 -0.00079 2.06727 R25 2.08543 0.00027 0.00000 0.00127 0.00127 2.08670 A1 2.06942 0.00000 0.00000 -0.00043 -0.00043 2.06899 A2 2.09626 0.00000 0.00000 0.00034 0.00034 2.09660 A3 2.09046 -0.00001 0.00000 0.00001 0.00001 2.09047 A4 1.69807 -0.00005 0.00000 0.00056 0.00057 1.69864 A5 2.07756 -0.00003 0.00000 -0.00063 -0.00064 2.07692 A6 2.10752 0.00005 0.00000 -0.00106 -0.00108 2.10644 A7 1.73842 0.00000 0.00000 -0.00104 -0.00104 1.73739 A8 1.63916 0.00005 0.00000 0.00335 0.00334 1.64250 A9 2.02288 -0.00001 0.00000 0.00052 0.00053 2.02341 A10 1.70309 -0.00005 0.00000 -0.00313 -0.00312 1.69997 A11 2.07735 -0.00004 0.00000 -0.00042 -0.00043 2.07692 A12 2.10362 0.00005 0.00000 0.00171 0.00169 2.10531 A13 1.73445 0.00002 0.00000 0.00094 0.00095 1.73539 A14 1.64596 0.00004 0.00000 -0.00129 -0.00130 1.64465 A15 2.02365 -0.00001 0.00000 0.00023 0.00024 2.02390 A16 2.06839 -0.00002 0.00000 0.00036 0.00036 2.06875 A17 2.09053 0.00000 0.00000 -0.00015 -0.00016 2.09038 A18 2.09717 0.00001 0.00000 -0.00029 -0.00029 2.09688 A19 1.54157 0.00000 0.00000 0.00221 0.00220 1.54377 A20 1.86638 0.00002 0.00000 0.00183 0.00182 1.86820 A21 1.79296 -0.00010 0.00000 -0.00439 -0.00434 1.78862 A22 2.22114 0.00003 0.00000 -0.00018 -0.00017 2.22097 A23 2.02999 -0.00008 0.00000 0.00109 0.00113 2.03112 A24 1.90347 0.00008 0.00000 -0.00096 -0.00103 1.90244 A25 1.86994 0.00005 0.00000 -0.00139 -0.00140 1.86855 A26 1.54994 -0.00005 0.00000 -0.00222 -0.00223 1.54771 A27 1.78813 -0.00009 0.00000 -0.00235 -0.00231 1.78583 A28 2.21823 0.00004 0.00000 0.00159 0.00161 2.21984 A29 1.90321 0.00006 0.00000 -0.00055 -0.00063 1.90258 A30 2.02872 -0.00006 0.00000 0.00229 0.00233 2.03104 A31 1.92353 0.00001 0.00000 -0.00057 -0.00056 1.92297 A32 1.88493 0.00002 0.00000 0.00088 0.00088 1.88582 A33 1.96928 -0.00005 0.00000 -0.00013 -0.00015 1.96912 A34 1.83879 -0.00002 0.00000 -0.00044 -0.00045 1.83834 A35 1.93637 0.00001 0.00000 0.00018 0.00018 1.93656 A36 1.90551 0.00002 0.00000 0.00010 0.00010 1.90562 A37 1.96925 -0.00005 0.00000 -0.00007 -0.00009 1.96916 A38 1.92236 0.00000 0.00000 0.00034 0.00035 1.92271 A39 1.88664 0.00003 0.00000 -0.00053 -0.00053 1.88612 A40 1.93685 0.00001 0.00000 -0.00010 -0.00009 1.93676 A41 1.90553 0.00002 0.00000 -0.00001 0.00000 1.90553 A42 1.83776 -0.00002 0.00000 0.00037 0.00037 1.83813 A43 1.85452 0.00006 0.00000 -0.00336 -0.00361 1.85091 A44 1.85465 0.00002 0.00000 -0.00352 -0.00381 1.85084 A45 1.87680 -0.00029 0.00000 -0.00230 -0.00252 1.87428 A46 1.91341 -0.00009 0.00000 -0.00083 -0.00078 1.91263 A47 1.91496 0.00033 0.00000 0.00246 0.00251 1.91747 A48 1.91373 -0.00007 0.00000 -0.00147 -0.00141 1.91232 A49 1.91520 0.00032 0.00000 0.00250 0.00255 1.91774 A50 1.92901 -0.00019 0.00000 -0.00041 -0.00041 1.92860 D1 -1.14888 -0.00001 0.00000 -0.00202 -0.00201 -1.15088 D2 -2.98624 0.00003 0.00000 -0.00095 -0.00095 -2.98719 D3 0.57883 0.00004 0.00000 0.00206 0.00206 0.58089 D4 1.74444 -0.00003 0.00000 -0.00234 -0.00233 1.74211 D5 -0.09291 0.00001 0.00000 -0.00128 -0.00127 -0.09419 D6 -2.81103 0.00002 0.00000 0.00174 0.00174 -2.80930 D7 -0.00233 0.00001 0.00000 0.00097 0.00097 -0.00136 D8 2.89180 -0.00002 0.00000 0.00053 0.00053 2.89233 D9 -2.89649 0.00003 0.00000 0.00124 0.00125 -2.89525 D10 -0.00236 0.00000 0.00000 0.00080 0.00080 -0.00156 D11 -3.03543 0.00005 0.00000 -0.00293 -0.00293 -3.03836 D12 1.00275 0.00001 0.00000 -0.00392 -0.00394 0.99881 D13 -1.00013 -0.00004 0.00000 -0.00163 -0.00159 -1.00172 D14 -0.92022 0.00000 0.00000 -0.00370 -0.00370 -0.92392 D15 3.11796 -0.00004 0.00000 -0.00469 -0.00471 3.11325 D16 1.11508 -0.00008 0.00000 -0.00240 -0.00236 1.11272 D17 1.12370 0.00000 0.00000 -0.00258 -0.00257 1.12113 D18 -1.12130 -0.00004 0.00000 -0.00357 -0.00358 -1.12488 D19 -3.12418 -0.00009 0.00000 -0.00128 -0.00123 -3.12541 D20 -0.53783 -0.00003 0.00000 -0.00862 -0.00862 -0.54645 D21 -2.71279 -0.00001 0.00000 -0.00871 -0.00871 -2.72150 D22 1.57113 -0.00001 0.00000 -0.00904 -0.00904 1.56209 D23 1.22289 -0.00005 0.00000 -0.00609 -0.00609 1.21680 D24 -0.95207 -0.00003 0.00000 -0.00618 -0.00618 -0.95825 D25 -2.95134 -0.00003 0.00000 -0.00651 -0.00651 -2.95784 D26 3.01464 -0.00002 0.00000 -0.00545 -0.00544 3.00919 D27 0.83968 0.00000 0.00000 -0.00554 -0.00553 0.83415 D28 -1.15959 0.00000 0.00000 -0.00586 -0.00587 -1.16545 D29 1.15358 -0.00002 0.00000 -0.00077 -0.00078 1.15280 D30 -1.73958 0.00001 0.00000 -0.00035 -0.00036 -1.73993 D31 2.98926 -0.00004 0.00000 -0.00169 -0.00170 2.98757 D32 0.09610 -0.00001 0.00000 -0.00127 -0.00127 0.09483 D33 -0.58441 -0.00004 0.00000 0.00230 0.00231 -0.58210 D34 2.80562 -0.00001 0.00000 0.00272 0.00273 2.80835 D35 -0.98858 -0.00003 0.00000 -0.00506 -0.00504 -0.99362 D36 3.04883 -0.00007 0.00000 -0.00561 -0.00561 3.04322 D37 1.01326 0.00001 0.00000 -0.00724 -0.00729 1.00597 D38 -3.10394 0.00002 0.00000 -0.00400 -0.00398 -3.10792 D39 0.93347 -0.00002 0.00000 -0.00455 -0.00455 0.92892 D40 -1.10210 0.00006 0.00000 -0.00618 -0.00622 -1.10833 D41 1.13366 0.00002 0.00000 -0.00411 -0.00410 1.12956 D42 -1.11211 -0.00002 0.00000 -0.00466 -0.00467 -1.11678 D43 3.13550 0.00006 0.00000 -0.00629 -0.00634 3.12915 D44 2.73970 0.00000 0.00000 -0.00921 -0.00922 2.73048 D45 -1.54333 0.00000 0.00000 -0.00955 -0.00956 -1.55289 D46 0.56445 0.00002 0.00000 -0.00891 -0.00892 0.55553 D47 0.96960 0.00003 0.00000 -0.00507 -0.00507 0.96453 D48 2.96976 0.00003 0.00000 -0.00541 -0.00540 2.96436 D49 -1.20564 0.00005 0.00000 -0.00476 -0.00477 -1.21041 D50 -0.82131 -0.00001 0.00000 -0.00551 -0.00551 -0.82681 D51 1.17885 -0.00001 0.00000 -0.00585 -0.00584 1.17301 D52 -2.99655 0.00001 0.00000 -0.00520 -0.00520 -3.00176 D53 -0.00826 0.00001 0.00000 0.00523 0.00523 -0.00304 D54 1.76985 0.00000 0.00000 0.00183 0.00183 1.77169 D55 -1.93150 0.00006 0.00000 0.00885 0.00883 -1.92266 D56 -1.77355 -0.00002 0.00000 0.00082 0.00083 -1.77273 D57 0.00456 -0.00003 0.00000 -0.00257 -0.00257 0.00200 D58 2.58640 0.00003 0.00000 0.00445 0.00443 2.59083 D59 1.91893 -0.00007 0.00000 0.00062 0.00064 1.91957 D60 -2.58614 -0.00007 0.00000 -0.00277 -0.00275 -2.58889 D61 -0.00431 -0.00001 0.00000 0.00425 0.00425 -0.00006 D62 2.12315 0.00021 0.00000 0.02006 0.02004 2.14319 D63 -2.51089 0.00014 0.00000 0.02063 0.02064 -2.49026 D64 0.14736 0.00021 0.00000 0.02045 0.02043 0.16779 D65 -2.11800 -0.00023 0.00000 -0.02425 -0.02421 -2.14222 D66 -0.14058 -0.00019 0.00000 -0.02714 -0.02711 -0.16769 D67 2.50926 -0.00011 0.00000 -0.02110 -0.02109 2.48817 D68 -0.01721 0.00002 0.00000 0.01120 0.01120 -0.00601 D69 2.14981 0.00000 0.00000 0.01153 0.01153 2.16134 D70 -2.11536 -0.00001 0.00000 0.01192 0.01192 -2.10344 D71 -2.18542 0.00003 0.00000 0.01191 0.01191 -2.17351 D72 -0.01840 0.00001 0.00000 0.01224 0.01224 -0.00616 D73 1.99961 0.00001 0.00000 0.01263 0.01264 2.01225 D74 2.07879 0.00003 0.00000 0.01229 0.01229 2.09108 D75 -2.03737 0.00001 0.00000 0.01262 0.01262 -2.02475 D76 -0.01936 0.00001 0.00000 0.01301 0.01301 -0.00635 D77 -0.23278 -0.00028 0.00000 -0.03712 -0.03711 -0.26988 D78 -2.31231 0.00003 0.00000 -0.03355 -0.03351 -2.34583 D79 1.84939 0.00011 0.00000 -0.03408 -0.03411 1.81528 D80 0.23021 0.00027 0.00000 0.03965 0.03964 0.26984 D81 2.30953 -0.00006 0.00000 0.03648 0.03645 2.34599 D82 -1.85181 -0.00013 0.00000 0.03664 0.03667 -1.81515 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.067687 0.001800 NO RMS Displacement 0.010424 0.001200 NO Predicted change in Energy=-2.099763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882566 -0.712279 1.476317 2 6 0 1.141099 -1.363730 0.284166 3 6 0 1.125069 1.368912 0.302021 4 6 0 0.873436 0.699067 1.485450 5 1 0 0.468378 -1.260295 2.318899 6 1 0 0.450922 1.230625 2.334401 7 6 0 -0.754935 -0.691265 -0.834942 8 1 0 -0.468397 -1.340752 -1.650579 9 6 0 -0.760437 0.692031 -0.828286 10 1 0 -0.480454 1.350683 -1.638972 11 1 0 0.978264 2.447221 0.264261 12 1 0 1.007790 -2.443266 0.232781 13 6 0 2.081639 0.793744 -0.721793 14 1 0 1.855080 1.194375 -1.719000 15 1 0 3.091537 1.156440 -0.485610 16 6 0 2.087314 -0.763854 -0.735265 17 1 0 1.857467 -1.149086 -1.737835 18 1 0 3.101311 -1.123056 -0.511748 19 8 0 -1.773552 -1.152663 -0.005372 20 8 0 -1.782610 1.137469 0.005512 21 6 0 -2.549859 -0.012298 0.334993 22 1 0 -2.758689 -0.018039 1.408816 23 1 0 -3.491306 -0.013469 -0.242075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382913 0.000000 3 C 2.401902 2.732747 0.000000 4 C 1.411405 2.402052 1.382937 0.000000 5 H 1.087116 2.145551 3.378132 2.167444 0.000000 6 H 2.167372 3.377940 2.145732 1.087102 2.491030 7 C 2.832626 2.302077 3.011882 3.157346 3.430307 8 H 3.463749 2.516793 3.700549 3.974425 4.079311 9 C 3.159547 3.013228 2.300194 2.832483 3.902094 10 H 3.977268 3.700801 2.519026 3.466934 4.835518 11 H 3.385362 3.814480 1.088911 2.135025 4.269333 12 H 2.135036 1.088949 3.814610 3.385482 2.458103 13 C 2.921912 2.559543 1.514609 2.518063 4.008429 14 H 3.845927 3.326611 2.155900 3.387838 4.924731 15 H 3.495829 3.278418 2.128968 3.002373 4.537274 16 C 2.518962 1.514732 2.559408 2.923219 3.492181 17 H 3.387035 2.155863 3.322309 3.843638 4.289409 18 H 3.007319 2.129281 3.282935 3.503193 3.868299 19 O 3.073159 2.936591 3.854197 3.557808 3.231110 20 O 3.562021 3.857682 2.931907 3.071968 4.020943 21 C 3.684310 3.930919 3.926057 3.680834 3.821405 22 H 3.707461 4.275987 4.269918 3.703032 3.575669 23 H 4.750996 4.853793 4.849530 4.747949 4.877731 6 7 8 9 10 6 H 0.000000 7 C 3.897755 0.000000 8 H 4.830859 1.081296 0.000000 9 C 3.429295 1.383323 2.212162 0.000000 10 H 4.082839 2.211641 2.691487 1.081400 0.000000 11 H 2.458389 3.749977 4.484215 2.701377 2.636769 12 H 4.269002 2.704947 2.634712 3.752676 4.484682 13 C 3.491479 3.203780 3.452738 2.845889 2.777718 14 H 4.289876 3.339068 3.439490 2.808318 2.342126 15 H 3.864041 4.281518 4.501806 3.894973 3.758603 16 C 4.009809 2.844922 2.775296 3.199678 3.446938 17 H 4.921839 2.801689 2.335379 3.327223 3.424105 18 H 4.545870 3.893781 3.753285 4.278766 4.496561 19 O 4.012840 1.392356 2.108438 2.259753 3.256915 20 O 3.228168 2.259811 3.257510 1.392289 2.108411 21 C 3.814076 2.247554 3.168560 2.247516 3.168074 22 H 3.566157 3.082647 4.044120 3.082504 4.043855 23 H 4.871054 2.880734 3.589366 2.880802 3.588519 11 12 13 14 15 11 H 0.000000 12 H 4.890678 0.000000 13 C 2.218948 3.541553 0.000000 14 H 2.504347 4.214235 1.098296 0.000000 15 H 2.587343 4.220897 1.098738 1.746859 0.000000 16 C 3.541193 2.218763 1.557666 2.203708 2.181358 17 H 4.208897 2.506030 2.203901 2.343537 2.899387 18 H 4.225683 2.584591 2.181277 2.895002 2.279667 19 O 4.539203 3.075424 4.377700 4.648879 5.406633 20 O 3.066729 4.545288 3.947092 4.026160 4.898864 21 C 4.301383 4.310095 4.818431 5.007837 5.819338 22 H 4.620859 4.631538 5.350445 5.704388 6.260463 23 H 5.127225 5.135296 5.651499 5.676623 6.690428 16 17 18 19 20 16 C 0.000000 17 H 1.098354 0.000000 18 H 1.098716 1.746745 0.000000 19 O 3.948442 4.023150 4.901182 0.000000 20 O 4.374938 4.638723 5.406497 2.290176 0.000000 21 C 4.818056 5.001343 5.821210 1.420893 1.420983 22 H 5.351361 5.699963 6.264920 2.063443 2.063296 23 H 5.650426 5.668889 6.690778 2.074722 2.074995 21 22 23 21 C 0.000000 22 H 1.093955 0.000000 23 H 1.104233 1.806153 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 -0.812695 0.708626 1.466274 2 6 0 -1.103996 1.366822 0.285439 3 6 0 -1.099157 -1.365917 0.290117 4 6 0 -0.809347 -0.702773 1.468576 5 1 0 -0.371127 1.250895 2.298609 6 1 0 -0.363897 -1.240121 2.302016 7 6 0 0.754792 0.691845 -0.893063 8 1 0 0.446758 1.346397 -1.696728 9 6 0 0.754559 -0.691478 -0.892997 10 1 0 0.447616 -1.345089 -1.697984 11 1 0 -0.958174 -2.444633 0.242972 12 1 0 -0.967657 2.446029 0.235097 13 6 0 -2.083467 -0.781910 -0.701907 14 1 0 -1.888575 -1.178717 -1.707301 15 1 0 -3.087390 -1.141537 -0.437270 16 6 0 -2.082862 0.775744 -0.707970 17 1 0 -1.881476 1.164797 -1.715176 18 1 0 -3.088166 1.138078 -0.452519 19 8 0 1.799750 1.145053 -0.092239 20 8 0 1.799310 -1.145123 -0.092265 21 6 0 2.581000 -0.000133 0.219425 22 1 0 2.821898 -0.000379 1.286526 23 1 0 3.504750 -0.000113 -0.385568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511133 0.9994131 0.9280196 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1067327554 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001901 -0.000047 0.000596 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490578396 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043615 0.000018456 -0.000026259 2 6 -0.000013761 0.000064039 0.000003790 3 6 -0.000071264 -0.000016657 0.000008654 4 6 0.000043575 -0.000013170 -0.000005613 5 1 -0.000027710 0.000004106 -0.000012168 6 1 0.000002117 0.000005315 0.000003609 7 6 -0.000120737 -0.000010069 -0.000012131 8 1 -0.000081055 0.000014856 -0.000049158 9 6 0.000091733 -0.000069852 -0.000035125 10 1 0.000005114 0.000008428 0.000032006 11 1 0.000011766 0.000005596 0.000000164 12 1 -0.000021334 0.000011141 -0.000005811 13 6 0.000010895 -0.000006220 -0.000025046 14 1 -0.000004796 0.000000128 -0.000002915 15 1 -0.000001000 -0.000006794 -0.000000191 16 6 0.000004992 -0.000011033 0.000051751 17 1 0.000002267 -0.000010094 -0.000001228 18 1 0.000005196 -0.000001177 -0.000007293 19 8 0.000255188 0.000045594 0.000163912 20 8 -0.000023091 -0.000093234 0.000169298 21 6 -0.000094134 0.000068308 -0.000156635 22 1 0.000016487 -0.000017984 -0.000063847 23 1 -0.000034064 0.000010319 -0.000029765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255188 RMS 0.000058599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110212 RMS 0.000025590 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03975 0.00088 0.00120 0.00304 0.00445 Eigenvalues --- 0.01409 0.01425 0.01599 0.01618 0.02217 Eigenvalues --- 0.02384 0.02485 0.02590 0.02935 0.03085 Eigenvalues --- 0.03654 0.04065 0.04257 0.04572 0.04656 Eigenvalues --- 0.04758 0.05279 0.05615 0.06029 0.07097 Eigenvalues --- 0.07292 0.08328 0.08412 0.08521 0.08905 Eigenvalues --- 0.09902 0.10302 0.10469 0.11544 0.11751 Eigenvalues --- 0.11794 0.13047 0.14877 0.18309 0.18398 Eigenvalues --- 0.24433 0.24952 0.26070 0.27225 0.28280 Eigenvalues --- 0.32109 0.32148 0.32254 0.32348 0.32605 Eigenvalues --- 0.33225 0.33544 0.34745 0.35012 0.35323 Eigenvalues --- 0.35414 0.35608 0.35949 0.36110 0.36770 Eigenvalues --- 0.38198 0.40996 0.44469 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.59672 -0.58980 0.15254 -0.14904 -0.13140 D63 R13 D33 D3 D46 1 0.12708 0.12457 -0.11065 0.10690 0.10476 RFO step: Lambda0=6.971448856D-09 Lambda=-2.38829688D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01289119 RMS(Int)= 0.00020810 Iteration 2 RMS(Cart)= 0.00025029 RMS(Int)= 0.00006334 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61333 -0.00004 0.00000 -0.00040 -0.00041 2.61292 R2 2.66717 -0.00004 0.00000 0.00000 -0.00001 2.66716 R3 2.05435 0.00000 0.00000 -0.00012 -0.00012 2.05423 R4 4.35029 0.00000 0.00000 -0.00109 -0.00110 4.34920 R5 2.05782 -0.00001 0.00000 -0.00006 -0.00006 2.05776 R6 2.86243 -0.00003 0.00000 -0.00037 -0.00036 2.86207 R7 2.61337 -0.00003 0.00000 -0.00030 -0.00031 2.61306 R8 4.34674 -0.00002 0.00000 -0.00061 -0.00061 4.34612 R9 2.05774 0.00000 0.00000 0.00004 0.00004 2.05779 R10 2.86220 0.00002 0.00000 0.00012 0.00014 2.86233 R11 2.05432 0.00001 0.00000 -0.00009 -0.00009 2.05423 R12 2.04335 0.00001 0.00000 0.00028 0.00028 2.04363 R13 2.61410 -0.00005 0.00000 0.00070 0.00069 2.61480 R14 2.63117 -0.00011 0.00000 0.00115 0.00115 2.63232 R15 2.04355 -0.00002 0.00000 0.00003 0.00003 2.04358 R16 2.63105 0.00006 0.00000 0.00198 0.00199 2.63304 R17 2.07548 0.00000 0.00000 0.00004 0.00004 2.07551 R18 2.07631 0.00000 0.00000 -0.00004 -0.00004 2.07627 R19 2.94356 -0.00001 0.00000 -0.00005 -0.00001 2.94355 R20 2.07559 0.00000 0.00000 -0.00006 -0.00006 2.07553 R21 2.07627 0.00000 0.00000 0.00003 0.00003 2.07630 R22 2.68510 0.00000 0.00000 -0.00071 -0.00073 2.68437 R23 2.68527 -0.00008 0.00000 -0.00162 -0.00163 2.68364 R24 2.06727 -0.00007 0.00000 -0.00105 -0.00105 2.06622 R25 2.08670 0.00005 0.00000 0.00086 0.00086 2.08756 A1 2.06899 0.00001 0.00000 0.00001 0.00002 2.06901 A2 2.09660 -0.00001 0.00000 0.00004 0.00003 2.09663 A3 2.09047 -0.00001 0.00000 -0.00030 -0.00030 2.09017 A4 1.69864 0.00001 0.00000 -0.00110 -0.00109 1.69755 A5 2.07692 0.00000 0.00000 0.00005 0.00003 2.07695 A6 2.10644 0.00000 0.00000 -0.00008 -0.00009 2.10635 A7 1.73739 -0.00002 0.00000 -0.00083 -0.00082 1.73656 A8 1.64250 0.00002 0.00000 0.00164 0.00162 1.64412 A9 2.02341 -0.00001 0.00000 0.00017 0.00019 2.02360 A10 1.69997 0.00000 0.00000 -0.00136 -0.00135 1.69863 A11 2.07692 -0.00001 0.00000 0.00009 0.00008 2.07700 A12 2.10531 0.00000 0.00000 0.00073 0.00072 2.10604 A13 1.73539 0.00001 0.00000 0.00091 0.00091 1.73631 A14 1.64465 0.00000 0.00000 -0.00048 -0.00050 1.64415 A15 2.02390 0.00000 0.00000 -0.00041 -0.00039 2.02351 A16 2.06875 -0.00001 0.00000 0.00015 0.00015 2.06890 A17 2.09038 0.00000 0.00000 -0.00013 -0.00014 2.09024 A18 2.09688 0.00000 0.00000 -0.00021 -0.00021 2.09667 A19 1.54377 0.00003 0.00000 0.00254 0.00253 1.54631 A20 1.86820 -0.00003 0.00000 -0.00019 -0.00019 1.86802 A21 1.78862 -0.00002 0.00000 -0.00536 -0.00529 1.78332 A22 2.22097 0.00000 0.00000 -0.00006 -0.00004 2.22093 A23 2.03112 -0.00002 0.00000 0.00283 0.00290 2.03402 A24 1.90244 0.00002 0.00000 -0.00133 -0.00145 1.90099 A25 1.86855 0.00003 0.00000 0.00015 0.00015 1.86870 A26 1.54771 -0.00003 0.00000 -0.00132 -0.00133 1.54638 A27 1.78583 0.00001 0.00000 -0.00204 -0.00196 1.78387 A28 2.21984 0.00002 0.00000 0.00104 0.00106 2.22090 A29 1.90258 -0.00003 0.00000 -0.00169 -0.00179 1.90078 A30 2.03104 0.00000 0.00000 0.00248 0.00253 2.03358 A31 1.92297 0.00001 0.00000 -0.00027 -0.00027 1.92270 A32 1.88582 0.00000 0.00000 0.00010 0.00010 1.88592 A33 1.96912 -0.00002 0.00000 0.00006 0.00005 1.96918 A34 1.83834 0.00000 0.00000 -0.00002 -0.00002 1.83832 A35 1.93656 0.00000 0.00000 0.00007 0.00008 1.93663 A36 1.90562 0.00000 0.00000 0.00006 0.00006 1.90568 A37 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A38 1.92271 -0.00001 0.00000 -0.00006 -0.00006 1.92265 A39 1.88612 0.00001 0.00000 -0.00010 -0.00010 1.88602 A40 1.93676 0.00000 0.00000 -0.00006 -0.00006 1.93671 A41 1.90553 0.00000 0.00000 0.00013 0.00013 1.90566 A42 1.83813 0.00000 0.00000 0.00009 0.00009 1.83821 A43 1.85091 0.00001 0.00000 -0.00525 -0.00569 1.84522 A44 1.85084 -0.00001 0.00000 -0.00494 -0.00536 1.84548 A45 1.87428 -0.00002 0.00000 -0.00245 -0.00280 1.87148 A46 1.91263 -0.00004 0.00000 -0.00084 -0.00075 1.91188 A47 1.91747 0.00004 0.00000 0.00065 0.00073 1.91820 A48 1.91232 -0.00002 0.00000 0.00014 0.00022 1.91254 A49 1.91774 0.00004 0.00000 0.00022 0.00030 1.91805 A50 1.92860 0.00001 0.00000 0.00214 0.00214 1.93074 D1 -1.15088 -0.00001 0.00000 -0.00169 -0.00167 -1.15256 D2 -2.98719 0.00000 0.00000 -0.00006 -0.00005 -2.98724 D3 0.58089 0.00001 0.00000 -0.00046 -0.00046 0.58044 D4 1.74211 -0.00002 0.00000 -0.00288 -0.00287 1.73925 D5 -0.09419 -0.00001 0.00000 -0.00125 -0.00125 -0.09543 D6 -2.80930 0.00000 0.00000 -0.00164 -0.00165 -2.81094 D7 -0.00136 0.00001 0.00000 0.00147 0.00147 0.00011 D8 2.89233 0.00000 0.00000 0.00057 0.00056 2.89289 D9 -2.89525 0.00002 0.00000 0.00260 0.00261 -2.89264 D10 -0.00156 0.00001 0.00000 0.00170 0.00170 0.00014 D11 -3.03836 0.00000 0.00000 0.00007 0.00008 -3.03828 D12 0.99881 -0.00001 0.00000 -0.00077 -0.00078 0.99803 D13 -1.00172 -0.00001 0.00000 0.00314 0.00320 -0.99851 D14 -0.92392 0.00000 0.00000 -0.00039 -0.00039 -0.92431 D15 3.11325 -0.00001 0.00000 -0.00123 -0.00125 3.11200 D16 1.11272 -0.00001 0.00000 0.00267 0.00274 1.11546 D17 1.12113 -0.00001 0.00000 0.00002 0.00003 1.12117 D18 -1.12488 -0.00002 0.00000 -0.00082 -0.00083 -1.12571 D19 -3.12541 -0.00002 0.00000 0.00308 0.00316 -3.12225 D20 -0.54645 -0.00002 0.00000 -0.00314 -0.00314 -0.54959 D21 -2.72150 -0.00001 0.00000 -0.00303 -0.00303 -2.72452 D22 1.56209 -0.00001 0.00000 -0.00304 -0.00304 1.55905 D23 1.21680 0.00001 0.00000 -0.00345 -0.00344 1.21336 D24 -0.95825 0.00001 0.00000 -0.00333 -0.00333 -0.96157 D25 -2.95784 0.00001 0.00000 -0.00334 -0.00334 -2.96119 D26 3.00919 -0.00001 0.00000 -0.00350 -0.00350 3.00570 D27 0.83415 -0.00001 0.00000 -0.00338 -0.00338 0.83076 D28 -1.16545 0.00000 0.00000 -0.00340 -0.00340 -1.16885 D29 1.15280 -0.00002 0.00000 -0.00008 -0.00010 1.15270 D30 -1.73993 -0.00001 0.00000 0.00081 0.00079 -1.73914 D31 2.98757 -0.00001 0.00000 0.00018 0.00017 2.98774 D32 0.09483 0.00000 0.00000 0.00107 0.00107 0.09591 D33 -0.58210 -0.00002 0.00000 0.00116 0.00116 -0.58094 D34 2.80835 0.00000 0.00000 0.00205 0.00206 2.81041 D35 -0.99362 0.00000 0.00000 -0.00172 -0.00170 -0.99532 D36 3.04322 -0.00002 0.00000 -0.00237 -0.00237 3.04085 D37 1.00597 -0.00002 0.00000 -0.00443 -0.00450 1.00147 D38 -3.10792 0.00000 0.00000 -0.00167 -0.00165 -3.10957 D39 0.92892 -0.00001 0.00000 -0.00232 -0.00232 0.92660 D40 -1.10833 -0.00001 0.00000 -0.00438 -0.00444 -1.11277 D41 1.12956 0.00000 0.00000 -0.00130 -0.00129 1.12827 D42 -1.11678 -0.00002 0.00000 -0.00194 -0.00196 -1.11874 D43 3.12915 -0.00001 0.00000 -0.00401 -0.00408 3.12507 D44 2.73048 0.00000 0.00000 -0.00476 -0.00477 2.72571 D45 -1.55289 0.00001 0.00000 -0.00488 -0.00488 -1.55777 D46 0.55553 0.00000 0.00000 -0.00469 -0.00470 0.55084 D47 0.96453 0.00000 0.00000 -0.00301 -0.00301 0.96152 D48 2.96436 0.00001 0.00000 -0.00312 -0.00312 2.96123 D49 -1.21041 0.00000 0.00000 -0.00294 -0.00294 -1.21335 D50 -0.82681 -0.00001 0.00000 -0.00371 -0.00371 -0.83052 D51 1.17301 0.00000 0.00000 -0.00382 -0.00382 1.16919 D52 -3.00176 -0.00001 0.00000 -0.00364 -0.00364 -3.00540 D53 -0.00304 0.00000 0.00000 0.00155 0.00155 -0.00148 D54 1.77169 0.00000 0.00000 0.00039 0.00039 1.77208 D55 -1.92266 -0.00001 0.00000 0.00459 0.00455 -1.91812 D56 -1.77273 -0.00001 0.00000 -0.00167 -0.00167 -1.77440 D57 0.00200 -0.00002 0.00000 -0.00283 -0.00283 -0.00083 D58 2.59083 -0.00003 0.00000 0.00137 0.00133 2.59216 D59 1.91957 -0.00002 0.00000 -0.00531 -0.00527 1.91430 D60 -2.58889 -0.00003 0.00000 -0.00647 -0.00643 -2.59533 D61 -0.00006 -0.00004 0.00000 -0.00228 -0.00228 -0.00233 D62 2.14319 0.00005 0.00000 0.02812 0.02807 2.17126 D63 -2.49026 0.00007 0.00000 0.02902 0.02899 -2.46127 D64 0.16779 0.00009 0.00000 0.03137 0.03131 0.19910 D65 -2.14222 -0.00006 0.00000 -0.02641 -0.02636 -2.16858 D66 -0.16769 -0.00003 0.00000 -0.02785 -0.02779 -0.19548 D67 2.48817 -0.00003 0.00000 -0.02449 -0.02447 2.46370 D68 -0.00601 0.00001 0.00000 0.00524 0.00524 -0.00077 D69 2.16134 0.00000 0.00000 0.00512 0.00512 2.16646 D70 -2.10344 0.00000 0.00000 0.00527 0.00527 -2.09817 D71 -2.17351 0.00001 0.00000 0.00550 0.00550 -2.16801 D72 -0.00616 0.00000 0.00000 0.00538 0.00538 -0.00078 D73 2.01225 0.00000 0.00000 0.00553 0.00553 2.01778 D74 2.09108 0.00001 0.00000 0.00545 0.00544 2.09653 D75 -2.02475 0.00000 0.00000 0.00533 0.00533 -2.01943 D76 -0.00635 0.00000 0.00000 0.00548 0.00548 -0.00087 D77 -0.26988 -0.00010 0.00000 -0.04872 -0.04872 -0.31860 D78 -2.34583 -0.00004 0.00000 -0.04701 -0.04695 -2.39278 D79 1.81528 -0.00005 0.00000 -0.04954 -0.04959 1.76568 D80 0.26984 0.00007 0.00000 0.04738 0.04738 0.31722 D81 2.34599 0.00000 0.00000 0.04504 0.04499 2.39097 D82 -1.81515 0.00001 0.00000 0.04793 0.04798 -1.76717 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.089673 0.001800 NO RMS Displacement 0.012924 0.001200 NO Predicted change in Energy=-1.215383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890318 -0.712241 1.477627 2 6 0 1.144367 -1.363630 0.284731 3 6 0 1.130024 1.369036 0.302984 4 6 0 0.882964 0.699107 1.487136 5 1 0 0.477006 -1.259640 2.320960 6 1 0 0.464161 1.230820 2.337764 7 6 0 -0.756333 -0.690520 -0.824839 8 1 0 -0.476001 -1.339077 -1.643564 9 6 0 -0.761879 0.693134 -0.816506 10 1 0 -0.486113 1.353689 -1.627115 11 1 0 0.984520 2.447581 0.266272 12 1 0 1.009623 -2.442964 0.233483 13 6 0 2.079986 0.793232 -0.726716 14 1 0 1.845443 1.191876 -1.722893 15 1 0 3.091074 1.157757 -0.498683 16 6 0 2.087665 -0.764371 -0.737483 17 1 0 1.856225 -1.151584 -1.738890 18 1 0 3.102531 -1.122005 -0.515319 19 8 0 -1.766411 -1.151286 0.016461 20 8 0 -1.777893 1.135473 0.028159 21 6 0 -2.557573 -0.013171 0.327265 22 1 0 -2.806142 -0.020225 1.392010 23 1 0 -3.475930 -0.014476 -0.286703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382696 0.000000 3 C 2.401866 2.732764 0.000000 4 C 1.411399 2.401872 1.382772 0.000000 5 H 1.087053 2.145324 3.377661 2.167199 0.000000 6 H 2.167240 3.377690 2.145415 1.087053 2.490549 7 C 2.830775 2.301496 3.011993 3.156515 3.426526 8 H 3.464331 2.518833 3.701654 3.975206 4.078233 9 C 3.157196 3.012769 2.299869 2.830603 3.897674 10 H 3.975180 3.701006 2.517423 3.464305 4.831603 11 H 3.385370 3.814606 1.088935 2.134944 4.268817 12 H 2.134837 1.088919 3.814534 3.385305 2.457945 13 C 2.922480 2.559387 1.514681 2.518504 4.009010 14 H 3.844640 3.324556 2.155780 3.387252 4.922936 15 H 3.499431 3.280365 2.129090 3.004927 4.541756 16 C 2.518545 1.514544 2.559506 2.922670 3.491932 17 H 3.387032 2.155632 3.324175 3.844416 4.289092 18 H 3.005599 2.129054 3.281111 3.500393 3.867403 19 O 3.063654 2.930817 3.850124 3.550496 3.217977 20 O 3.554483 3.853692 2.930198 3.065809 4.009747 21 C 3.701349 3.940801 3.938205 3.699991 3.838903 22 H 3.761653 4.317097 4.313864 3.759786 3.630173 23 H 4.760658 4.847051 4.845271 4.759797 4.896534 6 7 8 9 10 6 H 0.000000 7 C 3.896564 0.000000 8 H 4.831071 1.081445 0.000000 9 C 3.426617 1.383691 2.212608 0.000000 10 H 4.079018 2.212568 2.692835 1.081418 0.000000 11 H 2.458122 3.750836 4.485462 2.701925 2.635199 12 H 4.268748 2.703647 2.636086 3.751774 4.484822 13 C 3.491907 3.202476 3.452596 2.845044 2.776634 14 H 4.289335 3.334540 3.435275 2.805068 2.339126 15 H 3.866709 4.280776 4.502105 3.893858 3.756064 16 C 4.009201 2.846297 2.779146 3.201635 3.449921 17 H 4.922682 2.805981 2.341691 3.332903 3.431536 18 H 4.542782 3.895230 3.758450 4.280083 4.499280 19 O 4.004788 1.392964 2.110949 2.259382 3.258129 20 O 3.220275 2.259522 3.257757 1.393344 2.110982 21 C 3.836730 2.242903 3.158344 2.243123 3.158932 22 H 3.626906 3.092804 4.047671 3.092804 4.047874 23 H 4.895193 2.853565 3.548974 2.854379 3.550716 11 12 13 14 15 11 H 0.000000 12 H 4.890719 0.000000 13 C 2.218770 3.541274 0.000000 14 H 2.504947 4.211658 1.098315 0.000000 15 H 2.585801 4.222996 1.098716 1.746840 0.000000 16 C 3.541340 2.218699 1.557659 2.203771 2.181383 17 H 4.211239 2.504926 2.203831 2.343539 2.897589 18 H 4.223600 2.585711 2.181381 2.896991 2.279852 19 O 4.536724 3.069510 4.373583 4.643409 5.402981 20 O 3.067450 4.540661 3.945908 4.024665 4.897437 21 C 4.313403 4.317126 4.823704 5.004182 5.827562 22 H 4.661166 4.666038 5.387481 5.727919 6.303928 23 H 5.124756 5.127214 5.631537 5.642246 6.674174 16 17 18 19 20 16 C 0.000000 17 H 1.098323 0.000000 18 H 1.098733 1.746791 0.000000 19 O 3.946142 4.025512 4.897984 0.000000 20 O 4.374717 4.643264 5.404638 2.286817 0.000000 21 C 4.824544 5.004658 5.828915 1.420508 1.420123 22 H 5.388677 5.728890 6.305890 2.062153 2.062286 23 H 5.631974 5.642140 6.674956 2.075259 2.074814 21 22 23 21 C 0.000000 22 H 1.093398 0.000000 23 H 1.104689 1.807409 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 -0.815470 0.708871 1.464926 2 6 0 -1.104892 1.366781 0.283723 3 6 0 -1.101768 -1.365975 0.289339 4 6 0 -0.813908 -0.702523 1.467909 5 1 0 -0.372922 1.250666 2.296967 6 1 0 -0.370296 -1.239876 2.302262 7 6 0 0.756262 0.690846 -0.889351 8 1 0 0.452577 1.344317 -1.695747 9 6 0 0.756099 -0.692843 -0.887361 10 1 0 0.451588 -1.348515 -1.691620 11 1 0 -0.962176 -2.444938 0.243168 12 1 0 -0.967205 2.445768 0.232977 13 6 0 -2.081821 -0.781494 -0.706722 14 1 0 -1.881122 -1.176538 -1.711688 15 1 0 -3.086626 -1.142841 -0.447934 16 6 0 -2.083117 0.776160 -0.710302 17 1 0 -1.882295 1.166995 -1.716896 18 1 0 -3.088770 1.137002 -0.454043 19 8 0 1.794823 1.143529 -0.078908 20 8 0 1.796801 -1.143288 -0.077765 21 6 0 2.590640 0.000709 0.201237 22 1 0 2.873310 0.001840 1.257463 23 1 0 3.488797 0.001000 -0.441920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546359 0.9990030 0.9272568 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1823160232 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 0.000176 -0.000007 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583665 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001351 0.000007177 0.000022975 2 6 -0.000025722 -0.000028806 -0.000023277 3 6 0.000013360 0.000000493 -0.000055801 4 6 -0.000010838 0.000000834 0.000006024 5 1 0.000007809 -0.000001732 0.000005707 6 1 0.000002071 0.000000961 0.000005715 7 6 0.000172207 0.000170511 0.000054886 8 1 0.000019604 -0.000025865 0.000029072 9 6 -0.000085483 -0.000154448 0.000100488 10 1 -0.000046175 0.000016952 -0.000015357 11 1 -0.000012601 -0.000004824 0.000007409 12 1 -0.000006514 -0.000006580 0.000002885 13 6 0.000001802 -0.000005346 0.000017466 14 1 0.000003090 0.000001012 0.000000891 15 1 0.000001351 0.000000590 -0.000002526 16 6 0.000011975 0.000020244 -0.000021988 17 1 -0.000002042 0.000004703 0.000000311 18 1 -0.000001914 0.000002261 -0.000001930 19 8 -0.000247796 -0.000019084 -0.000116238 20 8 0.000059435 0.000148212 -0.000108078 21 6 0.000099691 -0.000128840 0.000042397 22 1 0.000019448 0.000016602 0.000024371 23 1 0.000028592 -0.000015025 0.000024597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247796 RMS 0.000061291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098607 RMS 0.000021956 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03977 0.00051 0.00188 0.00307 0.00446 Eigenvalues --- 0.01409 0.01425 0.01594 0.01617 0.02220 Eigenvalues --- 0.02383 0.02484 0.02590 0.02937 0.03081 Eigenvalues --- 0.03654 0.04065 0.04257 0.04571 0.04656 Eigenvalues --- 0.04757 0.05276 0.05603 0.06030 0.07096 Eigenvalues --- 0.07292 0.08327 0.08411 0.08519 0.08904 Eigenvalues --- 0.09899 0.10302 0.10458 0.11543 0.11751 Eigenvalues --- 0.11793 0.13038 0.14869 0.18303 0.18388 Eigenvalues --- 0.24422 0.24947 0.25934 0.27201 0.28167 Eigenvalues --- 0.32023 0.32130 0.32145 0.32349 0.32594 Eigenvalues --- 0.33224 0.33543 0.34744 0.35008 0.35322 Eigenvalues --- 0.35413 0.35608 0.35945 0.36106 0.36768 Eigenvalues --- 0.38186 0.40935 0.44462 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.59594 -0.59033 0.15267 -0.14926 -0.13183 D63 R13 D33 D3 D20 1 0.12795 0.12437 -0.11059 0.10709 -0.10435 RFO step: Lambda0=7.680035791D-09 Lambda=-6.51054067D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00509601 RMS(Int)= 0.00003226 Iteration 2 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61292 0.00003 0.00000 0.00016 0.00016 2.61308 R2 2.66716 0.00001 0.00000 0.00008 0.00008 2.66723 R3 2.05423 0.00000 0.00000 0.00006 0.00006 2.05429 R4 4.34920 -0.00002 0.00000 -0.00163 -0.00164 4.34756 R5 2.05776 0.00001 0.00000 0.00002 0.00002 2.05778 R6 2.86207 0.00002 0.00000 0.00020 0.00020 2.86228 R7 2.61306 0.00002 0.00000 -0.00002 -0.00002 2.61304 R8 4.34612 0.00000 0.00000 0.00298 0.00298 4.34911 R9 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R10 2.86233 -0.00001 0.00000 -0.00014 -0.00014 2.86219 R11 2.05423 0.00000 0.00000 0.00006 0.00006 2.05429 R12 2.04363 0.00000 0.00000 -0.00009 -0.00009 2.04355 R13 2.61480 -0.00007 0.00000 -0.00070 -0.00070 2.61410 R14 2.63232 0.00006 0.00000 -0.00015 -0.00016 2.63216 R15 2.04358 0.00001 0.00000 -0.00003 -0.00003 2.04356 R16 2.63304 -0.00008 0.00000 -0.00112 -0.00112 2.63192 R17 2.07551 0.00000 0.00000 0.00002 0.00002 2.07553 R18 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R19 2.94355 -0.00002 0.00000 0.00001 0.00002 2.94357 R20 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R21 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R22 2.68437 -0.00010 0.00000 -0.00004 -0.00004 2.68433 R23 2.68364 0.00007 0.00000 0.00090 0.00090 2.68454 R24 2.06622 0.00002 0.00000 0.00036 0.00036 2.06658 R25 2.08756 -0.00004 0.00000 -0.00032 -0.00032 2.08724 A1 2.06901 -0.00001 0.00000 -0.00013 -0.00013 2.06888 A2 2.09663 0.00001 0.00000 0.00008 0.00008 2.09671 A3 2.09017 0.00000 0.00000 0.00009 0.00009 2.09026 A4 1.69755 -0.00001 0.00000 0.00123 0.00124 1.69878 A5 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A6 2.10635 0.00000 0.00000 -0.00046 -0.00046 2.10589 A7 1.73656 0.00001 0.00000 -0.00041 -0.00040 1.73616 A8 1.64412 0.00000 0.00000 0.00003 0.00002 1.64414 A9 2.02360 0.00000 0.00000 0.00010 0.00010 2.02370 A10 1.69863 -0.00001 0.00000 -0.00032 -0.00032 1.69831 A11 2.07700 0.00000 0.00000 -0.00005 -0.00005 2.07694 A12 2.10604 0.00000 0.00000 0.00017 0.00017 2.10620 A13 1.73631 0.00000 0.00000 -0.00007 -0.00007 1.73624 A14 1.64415 0.00001 0.00000 -0.00041 -0.00041 1.64374 A15 2.02351 0.00000 0.00000 0.00022 0.00022 2.02372 A16 2.06890 0.00000 0.00000 0.00006 0.00006 2.06897 A17 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09023 A18 2.09667 0.00000 0.00000 -0.00002 -0.00002 2.09665 A19 1.54631 -0.00002 0.00000 -0.00013 -0.00013 1.54618 A20 1.86802 0.00003 0.00000 0.00059 0.00059 1.86861 A21 1.78332 0.00001 0.00000 0.00166 0.00167 1.78500 A22 2.22093 0.00000 0.00000 -0.00009 -0.00009 2.22084 A23 2.03402 -0.00002 0.00000 -0.00166 -0.00165 2.03237 A24 1.90099 0.00000 0.00000 0.00061 0.00059 1.90158 A25 1.86870 -0.00001 0.00000 -0.00051 -0.00051 1.86818 A26 1.54638 0.00001 0.00000 -0.00044 -0.00044 1.54593 A27 1.78387 -0.00002 0.00000 0.00109 0.00110 1.78496 A28 2.22090 -0.00001 0.00000 0.00005 0.00005 2.22096 A29 1.90078 0.00005 0.00000 0.00093 0.00091 1.90170 A30 2.03358 -0.00004 0.00000 -0.00105 -0.00104 2.03254 A31 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A32 1.88592 0.00000 0.00000 0.00014 0.00014 1.88606 A33 1.96918 0.00001 0.00000 -0.00002 -0.00002 1.96915 A34 1.83832 0.00000 0.00000 -0.00012 -0.00012 1.83819 A35 1.93663 -0.00001 0.00000 0.00006 0.00006 1.93670 A36 1.90568 0.00000 0.00000 -0.00006 -0.00006 1.90562 A37 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A38 1.92265 0.00000 0.00000 0.00014 0.00014 1.92280 A39 1.88602 0.00000 0.00000 -0.00013 -0.00013 1.88588 A40 1.93671 -0.00001 0.00000 -0.00005 -0.00005 1.93666 A41 1.90566 0.00000 0.00000 -0.00005 -0.00005 1.90561 A42 1.83821 0.00000 0.00000 0.00008 0.00008 1.83829 A43 1.84522 -0.00003 0.00000 0.00236 0.00228 1.84750 A44 1.84548 -0.00005 0.00000 0.00196 0.00190 1.84739 A45 1.87148 0.00005 0.00000 0.00126 0.00121 1.87269 A46 1.91188 0.00001 0.00000 0.00038 0.00040 1.91228 A47 1.91820 -0.00004 0.00000 -0.00025 -0.00024 1.91796 A48 1.91254 -0.00001 0.00000 -0.00051 -0.00049 1.91205 A49 1.91805 -0.00002 0.00000 -0.00001 0.00000 1.91805 A50 1.93074 0.00001 0.00000 -0.00081 -0.00081 1.92993 D1 -1.15256 0.00001 0.00000 0.00015 0.00016 -1.15240 D2 -2.98724 0.00001 0.00000 -0.00012 -0.00012 -2.98736 D3 0.58044 0.00000 0.00000 0.00085 0.00085 0.58128 D4 1.73925 0.00001 0.00000 0.00037 0.00037 1.73962 D5 -0.09543 0.00000 0.00000 0.00010 0.00010 -0.09534 D6 -2.81094 0.00000 0.00000 0.00106 0.00106 -2.80988 D7 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D8 2.89289 0.00000 0.00000 0.00011 0.00011 2.89300 D9 -2.89264 0.00000 0.00000 -0.00025 -0.00025 -2.89289 D10 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D11 -3.03828 0.00000 0.00000 -0.00219 -0.00219 -3.04047 D12 0.99803 0.00000 0.00000 -0.00216 -0.00217 0.99586 D13 -0.99851 -0.00002 0.00000 -0.00378 -0.00377 -1.00228 D14 -0.92431 0.00001 0.00000 -0.00196 -0.00196 -0.92627 D15 3.11200 0.00000 0.00000 -0.00194 -0.00194 3.11005 D16 1.11546 -0.00001 0.00000 -0.00356 -0.00355 1.11191 D17 1.12117 0.00001 0.00000 -0.00193 -0.00192 1.11924 D18 -1.12571 0.00000 0.00000 -0.00190 -0.00191 -1.12762 D19 -3.12225 -0.00001 0.00000 -0.00352 -0.00351 -3.12576 D20 -0.54959 0.00000 0.00000 -0.00188 -0.00188 -0.55148 D21 -2.72452 0.00000 0.00000 -0.00194 -0.00194 -2.72646 D22 1.55905 0.00000 0.00000 -0.00203 -0.00203 1.55702 D23 1.21336 -0.00001 0.00000 -0.00050 -0.00050 1.21286 D24 -0.96157 -0.00001 0.00000 -0.00055 -0.00055 -0.96213 D25 -2.96119 -0.00001 0.00000 -0.00065 -0.00065 -2.96184 D26 3.00570 -0.00001 0.00000 -0.00093 -0.00093 3.00477 D27 0.83076 0.00000 0.00000 -0.00098 -0.00098 0.82978 D28 -1.16885 0.00000 0.00000 -0.00108 -0.00108 -1.16993 D29 1.15270 0.00000 0.00000 -0.00051 -0.00051 1.15219 D30 -1.73914 0.00000 0.00000 -0.00065 -0.00065 -1.73979 D31 2.98774 0.00000 0.00000 -0.00079 -0.00079 2.98695 D32 0.09591 0.00000 0.00000 -0.00093 -0.00093 0.09497 D33 -0.58094 0.00000 0.00000 0.00014 0.00014 -0.58080 D34 2.81041 -0.00001 0.00000 0.00000 0.00000 2.81041 D35 -0.99532 -0.00001 0.00000 -0.00180 -0.00180 -0.99712 D36 3.04085 0.00000 0.00000 -0.00158 -0.00158 3.03927 D37 1.00147 0.00003 0.00000 -0.00049 -0.00050 1.00097 D38 -3.10957 -0.00001 0.00000 -0.00164 -0.00164 -3.11121 D39 0.92660 0.00000 0.00000 -0.00142 -0.00142 0.92518 D40 -1.11277 0.00004 0.00000 -0.00033 -0.00034 -1.11311 D41 1.12827 -0.00001 0.00000 -0.00176 -0.00176 1.12651 D42 -1.11874 0.00000 0.00000 -0.00154 -0.00154 -1.12028 D43 3.12507 0.00004 0.00000 -0.00045 -0.00046 3.12461 D44 2.72571 0.00000 0.00000 -0.00114 -0.00114 2.72457 D45 -1.55777 0.00000 0.00000 -0.00121 -0.00121 -1.55898 D46 0.55084 0.00001 0.00000 -0.00121 -0.00121 0.54963 D47 0.96152 0.00000 0.00000 -0.00055 -0.00055 0.96098 D48 2.96123 0.00000 0.00000 -0.00061 -0.00061 2.96062 D49 -1.21335 0.00001 0.00000 -0.00061 -0.00061 -1.21396 D50 -0.83052 0.00000 0.00000 -0.00030 -0.00030 -0.83082 D51 1.16919 0.00000 0.00000 -0.00037 -0.00037 1.16882 D52 -3.00540 0.00001 0.00000 -0.00036 -0.00036 -3.00576 D53 -0.00148 0.00001 0.00000 0.00221 0.00221 0.00072 D54 1.77208 0.00001 0.00000 0.00121 0.00121 1.77328 D55 -1.91812 0.00001 0.00000 0.00079 0.00078 -1.91734 D56 -1.77440 0.00000 0.00000 0.00193 0.00193 -1.77247 D57 -0.00083 0.00001 0.00000 0.00093 0.00093 0.00009 D58 2.59216 0.00001 0.00000 0.00051 0.00050 2.59266 D59 1.91430 0.00004 0.00000 0.00467 0.00467 1.91897 D60 -2.59533 0.00004 0.00000 0.00367 0.00367 -2.59166 D61 -0.00233 0.00004 0.00000 0.00325 0.00324 0.00091 D62 2.17126 -0.00002 0.00000 -0.01218 -0.01219 2.15907 D63 -2.46127 -0.00004 0.00000 -0.01189 -0.01189 -2.47316 D64 0.19910 -0.00006 0.00000 -0.01384 -0.01385 0.18525 D65 -2.16858 0.00001 0.00000 0.00853 0.00853 -2.16004 D66 -0.19548 0.00001 0.00000 0.00881 0.00882 -0.18667 D67 2.46370 0.00001 0.00000 0.00874 0.00874 2.47244 D68 -0.00077 -0.00001 0.00000 0.00194 0.00194 0.00117 D69 2.16646 -0.00001 0.00000 0.00210 0.00210 2.16856 D70 -2.09817 -0.00001 0.00000 0.00214 0.00214 -2.09603 D71 -2.16801 0.00000 0.00000 0.00191 0.00191 -2.16610 D72 -0.00078 0.00000 0.00000 0.00207 0.00207 0.00129 D73 2.01778 0.00000 0.00000 0.00211 0.00211 2.01989 D74 2.09653 0.00000 0.00000 0.00206 0.00206 2.09859 D75 -2.01943 0.00000 0.00000 0.00222 0.00222 -2.01721 D76 -0.00087 0.00000 0.00000 0.00226 0.00226 0.00138 D77 -0.31860 0.00006 0.00000 0.01940 0.01940 -0.29920 D78 -2.39278 0.00004 0.00000 0.01907 0.01908 -2.37370 D79 1.76568 0.00004 0.00000 0.02000 0.01999 1.78567 D80 0.31722 -0.00004 0.00000 -0.01749 -0.01749 0.29973 D81 2.39097 0.00000 0.00000 -0.01658 -0.01659 2.37438 D82 -1.76717 -0.00001 0.00000 -0.01793 -0.01792 -1.78508 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.034571 0.001800 NO RMS Displacement 0.005096 0.001200 NO Predicted change in Energy=-3.261154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886491 -0.711511 1.477147 2 6 0 1.141602 -1.363181 0.284531 3 6 0 1.129847 1.369499 0.302635 4 6 0 0.880476 0.699885 1.486468 5 1 0 0.471677 -1.258505 2.320043 6 1 0 0.461080 1.232111 2.336520 7 6 0 -0.755217 -0.689728 -0.829670 8 1 0 -0.471986 -1.337172 -1.648217 9 6 0 -0.762041 0.693542 -0.820087 10 1 0 -0.485364 1.355126 -1.629525 11 1 0 0.984681 2.448064 0.265494 12 1 0 1.006024 -2.442413 0.233139 13 6 0 2.080497 0.792873 -0.725862 14 1 0 1.846869 1.190949 -1.722493 15 1 0 3.091527 1.157305 -0.497373 16 6 0 2.087892 -0.764747 -0.735557 17 1 0 1.859286 -1.152535 -1.737384 18 1 0 3.102034 -1.122379 -0.510161 19 8 0 -1.769276 -1.152918 0.005349 20 8 0 -1.779665 1.135202 0.022015 21 6 0 -2.554717 -0.014775 0.330148 22 1 0 -2.787848 -0.023484 1.398560 23 1 0 -3.482236 -0.014693 -0.269579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382783 0.000000 3 C 2.401938 2.732765 0.000000 4 C 1.411439 2.401890 1.382762 0.000000 5 H 1.087082 2.145476 3.377799 2.167315 0.000000 6 H 2.167294 3.377767 2.145417 1.087082 2.490693 7 C 2.831446 2.300631 3.012639 3.157690 3.427750 8 H 3.464796 2.517907 3.701049 3.975551 4.079679 9 C 3.157391 3.012332 2.301448 2.831625 3.897816 10 H 3.975473 3.701327 2.518403 3.464718 4.831778 11 H 3.385360 3.814522 1.088924 2.134893 4.268841 12 H 2.134916 1.088929 3.814556 3.385355 2.458116 13 C 2.922682 2.559490 1.514608 2.518551 4.009238 14 H 3.844395 3.324022 2.155723 3.387106 4.922710 15 H 3.500483 3.281224 2.129137 3.005595 4.542860 16 C 2.518384 1.514651 2.559433 2.922395 3.491796 17 H 3.387336 2.155825 3.324818 3.844834 4.289453 18 H 3.004469 2.129041 3.280185 3.498927 3.866182 19 O 3.068245 2.931785 3.854332 3.556371 3.223481 20 O 3.554736 3.852873 2.932388 3.067650 4.009901 21 C 3.693638 3.934851 3.936113 3.694370 3.829570 22 H 3.739027 4.298421 4.299975 3.739999 3.605401 23 H 4.756300 4.848230 4.849198 4.756845 4.887396 6 7 8 9 10 6 H 0.000000 7 C 3.898410 0.000000 8 H 4.832180 1.081399 0.000000 9 C 3.427864 1.383320 2.212179 0.000000 10 H 4.079265 2.212242 2.692396 1.081403 0.000000 11 H 2.458017 3.751316 4.484661 2.703308 2.635649 12 H 4.268876 2.702488 2.635445 3.750941 4.484982 13 C 3.491937 3.201587 3.450073 2.845834 2.777837 14 H 4.289253 3.332406 3.431327 2.805024 2.339853 15 H 3.867272 4.280116 4.499498 3.894766 3.757000 16 C 4.008942 2.845655 2.777335 3.202479 3.451766 17 H 4.923232 2.806023 2.340271 3.334785 3.434732 18 H 4.541130 3.894568 3.756984 4.280736 4.501159 19 O 4.012132 1.392881 2.109786 2.259487 3.257534 20 O 3.222928 2.259475 3.257658 1.392752 2.109778 21 C 3.830833 2.244758 3.162346 2.244648 3.162146 22 H 3.607190 3.088766 4.046214 3.088756 4.046146 23 H 4.888354 2.864613 3.565278 2.864283 3.564702 11 12 13 14 15 11 H 0.000000 12 H 4.890631 0.000000 13 C 2.218841 3.541364 0.000000 14 H 2.505155 4.211038 1.098326 0.000000 15 H 2.585890 4.223854 1.098726 1.746775 0.000000 16 C 3.541375 2.218868 1.557668 2.203833 2.181353 17 H 4.211980 2.504956 2.203798 2.343564 2.896793 18 H 4.222901 2.586164 2.181343 2.897702 2.279744 19 O 4.540818 3.068710 4.375103 4.642807 5.405300 20 O 3.069934 4.539159 3.946816 4.024694 4.898853 21 C 4.312435 4.310651 4.822102 5.004105 5.825687 22 H 4.650200 4.647891 5.374048 5.718078 6.289346 23 H 5.128823 5.127478 5.639536 5.653662 6.681305 16 17 18 19 20 16 C 0.000000 17 H 1.098316 0.000000 18 H 1.098722 1.746829 0.000000 19 O 3.946817 4.025368 4.898607 0.000000 20 O 4.375124 4.644479 5.404708 2.288204 0.000000 21 C 4.822033 5.005258 5.825096 1.420486 1.420598 22 H 5.373710 5.718807 6.288203 2.062558 2.062489 23 H 5.639685 5.655174 6.681128 2.074939 2.075098 21 22 23 21 C 0.000000 22 H 1.093586 0.000000 23 H 1.104520 1.806914 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 -0.813094 0.704658 1.467267 2 6 0 -1.102058 1.366234 0.287901 3 6 0 -1.103445 -1.366530 0.286089 4 6 0 -0.813868 -0.706781 1.466304 5 1 0 -0.369420 1.243489 2.300670 6 1 0 -0.370800 -1.247203 2.298999 7 6 0 0.755635 0.691862 -0.889852 8 1 0 0.450226 1.346616 -1.694493 9 6 0 0.755819 -0.691458 -0.890378 10 1 0 0.450683 -1.345781 -1.695478 11 1 0 -0.964920 -2.445478 0.236718 12 1 0 -0.962743 2.445152 0.240012 13 6 0 -2.082852 -0.777864 -0.708030 14 1 0 -1.882464 -1.169764 -1.714299 15 1 0 -3.088066 -1.139109 -0.450651 16 6 0 -2.082736 0.779803 -0.706352 17 1 0 -1.883590 1.173799 -1.712039 18 1 0 -3.087538 1.140632 -0.446805 19 8 0 1.797589 1.144081 -0.083658 20 8 0 1.797021 -1.144123 -0.083686 21 6 0 2.587075 -0.000151 0.208277 22 1 0 2.853502 -0.000361 1.268911 23 1 0 3.495398 -0.000295 -0.420144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533176 0.9990882 0.9274774 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1475625607 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001251 -0.000048 0.000321 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586470 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005972 0.000006220 0.000004114 2 6 0.000011392 -0.000002155 -0.000004084 3 6 -0.000010190 0.000003570 0.000004911 4 6 0.000001032 -0.000001201 0.000001780 5 1 0.000001206 0.000001308 -0.000000917 6 1 0.000004039 0.000000157 -0.000000537 7 6 -0.000045558 -0.000060716 -0.000012961 8 1 -0.000005470 0.000005749 -0.000008322 9 6 0.000040942 0.000066991 -0.000016533 10 1 0.000015030 -0.000003734 0.000005822 11 1 0.000006772 0.000002237 -0.000000442 12 1 0.000000098 0.000001345 -0.000001775 13 6 0.000001545 -0.000001051 -0.000007484 14 1 -0.000000935 -0.000001252 -0.000001808 15 1 -0.000000946 -0.000001225 0.000001073 16 6 -0.000003153 -0.000000777 0.000003214 17 1 -0.000002706 0.000000475 -0.000000910 18 1 0.000000322 -0.000000791 -0.000003809 19 8 0.000039704 -0.000022715 0.000021676 20 8 -0.000045898 -0.000025878 0.000004923 21 6 -0.000003877 0.000032946 0.000014351 22 1 -0.000006212 -0.000006253 0.000003293 23 1 0.000008835 0.000006752 -0.000005574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066991 RMS 0.000017137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044206 RMS 0.000006608 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03976 0.00050 0.00192 0.00314 0.00454 Eigenvalues --- 0.01409 0.01425 0.01593 0.01618 0.02222 Eigenvalues --- 0.02382 0.02484 0.02590 0.02940 0.03081 Eigenvalues --- 0.03654 0.04065 0.04257 0.04571 0.04656 Eigenvalues --- 0.04757 0.05276 0.05603 0.06030 0.07096 Eigenvalues --- 0.07292 0.08327 0.08411 0.08519 0.08907 Eigenvalues --- 0.09907 0.10302 0.10467 0.11544 0.11751 Eigenvalues --- 0.11793 0.13042 0.14872 0.18320 0.18392 Eigenvalues --- 0.24429 0.24949 0.25989 0.27211 0.28212 Eigenvalues --- 0.32075 0.32134 0.32180 0.32353 0.32601 Eigenvalues --- 0.33224 0.33544 0.34745 0.35010 0.35323 Eigenvalues --- 0.35414 0.35609 0.35947 0.36108 0.36769 Eigenvalues --- 0.38192 0.40970 0.44472 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.59525 -0.59078 0.15283 -0.14937 -0.13162 D63 R13 D33 D3 D20 1 0.12776 0.12443 -0.11049 0.10726 -0.10500 RFO step: Lambda0=6.355364429D-10 Lambda=-1.79225695D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088274 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 0.00001 0.00000 -0.00002 -0.00002 2.61306 R2 2.66723 0.00000 0.00000 -0.00002 -0.00002 2.66722 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.34756 0.00000 0.00000 0.00111 0.00111 4.34867 R5 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86228 0.00000 0.00000 -0.00005 -0.00005 2.86222 R7 2.61304 0.00000 0.00000 0.00004 0.00004 2.61308 R8 4.34911 0.00000 0.00000 -0.00113 -0.00113 4.34798 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R10 2.86219 0.00001 0.00000 0.00006 0.00006 2.86225 R11 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R13 2.61410 0.00004 0.00000 0.00020 0.00020 2.61430 R14 2.63216 -0.00001 0.00000 -0.00009 -0.00009 2.63207 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63192 0.00002 0.00000 0.00025 0.00025 2.63217 R17 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94357 0.00000 0.00000 -0.00002 -0.00002 2.94355 R20 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.68433 0.00003 0.00000 0.00013 0.00013 2.68446 R23 2.68454 -0.00001 0.00000 -0.00018 -0.00018 2.68436 R24 2.06658 0.00000 0.00000 -0.00001 -0.00001 2.06656 R25 2.08724 0.00000 0.00000 0.00000 0.00000 2.08724 A1 2.06888 0.00000 0.00000 0.00007 0.00007 2.06895 A2 2.09671 0.00000 0.00000 -0.00005 -0.00005 2.09667 A3 2.09026 0.00000 0.00000 -0.00001 -0.00001 2.09025 A4 1.69878 0.00000 0.00000 -0.00039 -0.00039 1.69839 A5 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A6 2.10589 0.00000 0.00000 0.00024 0.00024 2.10613 A7 1.73616 0.00000 0.00000 0.00019 0.00019 1.73635 A8 1.64414 0.00000 0.00000 -0.00029 -0.00029 1.64384 A9 2.02370 0.00000 0.00000 -0.00004 -0.00004 2.02367 A10 1.69831 0.00000 0.00000 0.00033 0.00033 1.69864 A11 2.07694 0.00000 0.00000 0.00002 0.00002 2.07696 A12 2.10620 0.00000 0.00000 -0.00020 -0.00020 2.10600 A13 1.73624 0.00000 0.00000 -0.00003 -0.00003 1.73621 A14 1.64374 0.00000 0.00000 0.00026 0.00026 1.64399 A15 2.02372 0.00000 0.00000 -0.00005 -0.00005 2.02368 A16 2.06897 0.00000 0.00000 -0.00005 -0.00005 2.06892 A17 2.09023 0.00000 0.00000 0.00003 0.00003 2.09025 A18 2.09665 0.00000 0.00000 0.00005 0.00005 2.09669 A19 1.54618 0.00001 0.00000 -0.00025 -0.00025 1.54593 A20 1.86861 -0.00001 0.00000 -0.00029 -0.00029 1.86831 A21 1.78500 0.00000 0.00000 -0.00009 -0.00009 1.78491 A22 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A23 2.03237 0.00000 0.00000 0.00031 0.00031 2.03268 A24 1.90158 0.00001 0.00000 0.00000 0.00000 1.90158 A25 1.86818 0.00000 0.00000 0.00026 0.00026 1.86844 A26 1.54593 0.00000 0.00000 0.00026 0.00026 1.54619 A27 1.78496 0.00001 0.00000 -0.00011 -0.00011 1.78485 A28 2.22096 0.00000 0.00000 -0.00014 -0.00014 2.22082 A29 1.90170 -0.00002 0.00000 -0.00015 -0.00015 1.90154 A30 2.03254 0.00001 0.00000 0.00007 0.00007 2.03260 A31 1.92270 0.00000 0.00000 0.00006 0.00006 1.92275 A32 1.88606 0.00000 0.00000 -0.00012 -0.00012 1.88594 A33 1.96915 0.00000 0.00000 0.00003 0.00002 1.96918 A34 1.83819 0.00000 0.00000 0.00007 0.00007 1.83827 A35 1.93670 0.00000 0.00000 -0.00004 -0.00004 1.93665 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92280 0.00000 0.00000 -0.00007 -0.00007 1.92273 A39 1.88588 0.00000 0.00000 0.00011 0.00011 1.88599 A40 1.93666 0.00000 0.00000 0.00002 0.00002 1.93667 A41 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A42 1.83829 0.00000 0.00000 -0.00006 -0.00006 1.83823 A43 1.84750 0.00000 0.00000 -0.00024 -0.00024 1.84726 A44 1.84739 0.00001 0.00000 -0.00008 -0.00008 1.84731 A45 1.87269 0.00001 0.00000 -0.00006 -0.00006 1.87264 A46 1.91228 0.00000 0.00000 -0.00011 -0.00011 1.91217 A47 1.91796 0.00000 0.00000 -0.00003 -0.00003 1.91793 A48 1.91205 0.00000 0.00000 0.00022 0.00022 1.91227 A49 1.91805 -0.00001 0.00000 -0.00015 -0.00015 1.91791 A50 1.92993 0.00000 0.00000 0.00012 0.00012 1.93004 D1 -1.15240 -0.00001 0.00000 0.00013 0.00013 -1.15227 D2 -2.98736 0.00000 0.00000 0.00014 0.00014 -2.98721 D3 0.58128 0.00000 0.00000 -0.00041 -0.00041 0.58088 D4 1.73962 0.00000 0.00000 0.00018 0.00018 1.73980 D5 -0.09534 0.00000 0.00000 0.00019 0.00019 -0.09514 D6 -2.80988 0.00000 0.00000 -0.00036 -0.00036 -2.81024 D7 0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D8 2.89300 0.00000 0.00000 -0.00004 -0.00004 2.89295 D9 -2.89289 0.00000 0.00000 -0.00018 -0.00018 -2.89307 D10 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D11 -3.04047 0.00000 0.00000 0.00090 0.00090 -3.03957 D12 0.99586 0.00000 0.00000 0.00100 0.00100 0.99686 D13 -1.00228 0.00000 0.00000 0.00115 0.00115 -1.00113 D14 -0.92627 0.00000 0.00000 0.00085 0.00085 -0.92542 D15 3.11005 0.00000 0.00000 0.00095 0.00095 3.11101 D16 1.11191 0.00000 0.00000 0.00110 0.00110 1.11301 D17 1.11924 0.00000 0.00000 0.00078 0.00078 1.12002 D18 -1.12762 0.00000 0.00000 0.00088 0.00088 -1.12673 D19 -3.12576 0.00000 0.00000 0.00103 0.00103 -3.12473 D20 -0.55148 0.00000 0.00000 0.00139 0.00139 -0.55009 D21 -2.72646 0.00000 0.00000 0.00142 0.00142 -2.72504 D22 1.55702 0.00000 0.00000 0.00147 0.00147 1.55849 D23 1.21286 0.00001 0.00000 0.00079 0.00079 1.21365 D24 -0.96213 0.00000 0.00000 0.00082 0.00082 -0.96130 D25 -2.96184 0.00000 0.00000 0.00087 0.00087 -2.96096 D26 3.00477 0.00000 0.00000 0.00085 0.00085 3.00562 D27 0.82978 0.00000 0.00000 0.00088 0.00088 0.83067 D28 -1.16993 0.00000 0.00000 0.00093 0.00093 -1.16899 D29 1.15219 0.00000 0.00000 0.00021 0.00021 1.15240 D30 -1.73979 0.00000 0.00000 0.00012 0.00012 -1.73967 D31 2.98695 0.00000 0.00000 0.00038 0.00038 2.98733 D32 0.09497 0.00000 0.00000 0.00029 0.00029 0.09526 D33 -0.58080 0.00000 0.00000 -0.00025 -0.00025 -0.58105 D34 2.81041 0.00000 0.00000 -0.00034 -0.00034 2.81007 D35 -0.99712 0.00000 0.00000 0.00098 0.00098 -0.99614 D36 3.03927 0.00000 0.00000 0.00098 0.00098 3.04025 D37 1.00097 -0.00001 0.00000 0.00086 0.00086 1.00183 D38 -3.11121 0.00000 0.00000 0.00088 0.00088 -3.11032 D39 0.92518 0.00000 0.00000 0.00088 0.00088 0.92606 D40 -1.11311 -0.00001 0.00000 0.00076 0.00076 -1.11235 D41 1.12651 0.00000 0.00000 0.00088 0.00088 1.12740 D42 -1.12028 0.00000 0.00000 0.00088 0.00088 -1.11940 D43 3.12461 -0.00001 0.00000 0.00076 0.00076 3.12537 D44 2.72457 0.00000 0.00000 0.00125 0.00125 2.72582 D45 -1.55898 0.00000 0.00000 0.00130 0.00130 -1.55768 D46 0.54963 0.00000 0.00000 0.00124 0.00124 0.55087 D47 0.96098 0.00000 0.00000 0.00074 0.00074 0.96172 D48 2.96062 0.00000 0.00000 0.00079 0.00079 2.96141 D49 -1.21396 0.00000 0.00000 0.00074 0.00074 -1.21323 D50 -0.83082 0.00000 0.00000 0.00065 0.00065 -0.83016 D51 1.16882 0.00000 0.00000 0.00071 0.00071 1.16953 D52 -3.00576 0.00000 0.00000 0.00065 0.00065 -3.00511 D53 0.00072 0.00000 0.00000 -0.00113 -0.00113 -0.00041 D54 1.77328 0.00000 0.00000 -0.00064 -0.00064 1.77264 D55 -1.91734 -0.00001 0.00000 -0.00106 -0.00106 -1.91840 D56 -1.77247 0.00000 0.00000 -0.00058 -0.00058 -1.77305 D57 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00001 D58 2.59266 -0.00001 0.00000 -0.00051 -0.00051 2.59215 D59 1.91897 -0.00001 0.00000 -0.00137 -0.00137 1.91760 D60 -2.59166 -0.00001 0.00000 -0.00088 -0.00088 -2.59253 D61 0.00091 -0.00002 0.00000 -0.00130 -0.00130 -0.00039 D62 2.15907 0.00000 0.00000 0.00153 0.00153 2.16061 D63 -2.47316 0.00000 0.00000 0.00128 0.00128 -2.47187 D64 0.18525 0.00001 0.00000 0.00190 0.00190 0.18715 D65 -2.16004 0.00001 0.00000 -0.00006 -0.00006 -2.16011 D66 -0.18667 0.00001 0.00000 0.00012 0.00012 -0.18655 D67 2.47244 0.00000 0.00000 -0.00032 -0.00032 2.47213 D68 0.00117 0.00000 0.00000 -0.00168 -0.00168 -0.00051 D69 2.16856 0.00000 0.00000 -0.00176 -0.00176 2.16680 D70 -2.09603 0.00000 0.00000 -0.00182 -0.00182 -2.09785 D71 -2.16610 0.00000 0.00000 -0.00174 -0.00174 -2.16784 D72 0.00129 0.00000 0.00000 -0.00183 -0.00183 -0.00053 D73 2.01989 0.00000 0.00000 -0.00188 -0.00188 2.01800 D74 2.09859 0.00000 0.00000 -0.00181 -0.00181 2.09678 D75 -2.01721 0.00000 0.00000 -0.00189 -0.00189 -2.01910 D76 0.00138 0.00000 0.00000 -0.00195 -0.00195 -0.00056 D77 -0.29920 -0.00001 0.00000 -0.00184 -0.00184 -0.30104 D78 -2.37370 -0.00001 0.00000 -0.00201 -0.00201 -2.37571 D79 1.78567 -0.00001 0.00000 -0.00207 -0.00207 1.78361 D80 0.29973 0.00000 0.00000 0.00108 0.00108 0.30081 D81 2.37438 0.00000 0.00000 0.00104 0.00104 2.37543 D82 -1.78508 0.00000 0.00000 0.00124 0.00124 -1.78385 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003653 0.001800 NO RMS Displacement 0.000883 0.001200 YES Predicted change in Energy=-8.929661D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887148 -0.711787 1.477207 2 6 0 1.142419 -1.363380 0.284596 3 6 0 1.129284 1.369315 0.302659 4 6 0 0.880325 0.699597 1.486544 5 1 0 0.472827 -1.259012 2.320190 6 1 0 0.460739 1.231595 2.336639 7 6 0 -0.755563 -0.690172 -0.828980 8 1 0 -0.472756 -1.338208 -1.647208 9 6 0 -0.761792 0.693211 -0.820116 10 1 0 -0.484866 1.354136 -1.630007 11 1 0 0.983860 2.447850 0.265565 12 1 0 1.007308 -2.442672 0.233246 13 6 0 2.080539 0.793088 -0.725547 14 1 0 1.847680 1.191710 -1.722131 15 1 0 3.091437 1.157254 -0.496062 16 6 0 2.087725 -0.764518 -0.736111 17 1 0 1.857960 -1.151743 -1.737899 18 1 0 3.102084 -1.122413 -0.512094 19 8 0 -1.768984 -1.152476 0.007223 20 8 0 -1.779660 1.135589 0.021535 21 6 0 -2.554969 -0.014027 0.329931 22 1 0 -2.789459 -0.021854 1.398044 23 1 0 -3.481652 -0.014566 -0.271085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401911 2.732786 0.000000 4 C 1.411431 2.401926 1.382782 0.000000 5 H 1.087077 2.145434 3.377791 2.167295 0.000000 6 H 2.167299 3.377791 2.145459 1.087077 2.490691 7 C 2.831513 2.301217 3.012432 3.157410 3.427797 8 H 3.464638 2.518193 3.701243 3.975410 4.079295 9 C 3.157644 3.012636 2.300850 2.831478 3.898330 10 H 3.975580 3.701169 2.518116 3.464831 4.832160 11 H 3.385370 3.814575 1.088927 2.134923 4.268895 12 H 2.134910 1.088927 3.814569 3.385370 2.458059 13 C 2.922491 2.559456 1.514639 2.518452 4.009036 14 H 3.844696 3.324580 2.155785 3.387263 4.923070 15 H 3.499427 3.280502 2.129077 3.004862 4.541666 16 C 2.518520 1.514623 2.559471 2.922609 3.491904 17 H 3.387174 2.155754 3.324241 3.844511 4.289311 18 H 3.005307 2.129100 3.280925 3.500070 3.866973 19 O 3.067588 2.932181 3.853137 3.554912 3.222869 20 O 3.555790 3.853906 2.931828 3.067876 4.011437 21 C 3.694764 3.936177 3.935492 3.694354 3.831275 22 H 3.741619 4.301061 4.300206 3.741074 3.608798 23 H 4.757001 4.848723 4.848200 4.756693 4.888891 6 7 8 9 10 6 H 0.000000 7 C 3.897913 0.000000 8 H 4.831806 1.081401 0.000000 9 C 3.427761 1.383425 2.212304 0.000000 10 H 4.079640 2.212265 2.692426 1.081403 0.000000 11 H 2.458105 3.751107 4.484938 2.702732 2.635632 12 H 4.268869 2.703201 2.635629 3.751406 4.484868 13 C 3.491851 3.202224 3.451261 2.845657 2.777431 14 H 4.289384 3.334077 3.433733 2.805615 2.340008 15 H 3.866561 4.280564 4.500660 3.894575 3.756931 16 C 4.009158 2.845776 2.777640 3.201839 3.450502 17 H 4.922844 2.805296 2.339922 3.333059 3.432186 18 H 4.542394 3.894700 3.756931 4.280292 4.499914 19 O 4.010192 1.392832 2.109939 2.259532 3.257696 20 O 3.223091 2.259546 3.257664 1.392885 2.109939 21 C 3.830528 2.244573 3.161985 2.244611 3.162049 22 H 3.607753 3.089177 4.046414 3.089173 4.046429 23 H 4.888312 2.863433 3.563594 2.863568 3.563810 11 12 13 14 15 11 H 0.000000 12 H 4.890684 0.000000 13 C 2.218839 3.541363 0.000000 14 H 2.504997 4.211704 1.098318 0.000000 15 H 2.586038 4.223144 1.098724 1.746816 0.000000 16 C 3.541353 2.218818 1.557658 2.203788 2.181345 17 H 4.211293 2.505098 2.203808 2.343528 2.897429 18 H 4.223553 2.585865 2.181343 2.897047 2.279748 19 O 4.539519 3.069770 4.375043 4.643934 5.404797 20 O 3.068977 4.540480 3.946717 4.025061 4.898567 21 C 4.311413 4.312480 4.822178 5.004805 5.825466 22 H 4.649718 4.651081 5.375002 5.719378 6.289902 23 H 5.127600 5.128432 5.638866 5.653531 6.680514 16 17 18 19 20 16 C 0.000000 17 H 1.098323 0.000000 18 H 1.098725 1.746798 0.000000 19 O 3.946804 4.024944 4.898764 0.000000 20 O 4.375054 4.643250 5.405067 2.288134 0.000000 21 C 4.822270 5.004424 5.825785 1.420556 1.420503 22 H 5.375229 5.719204 6.290479 2.062537 2.062558 23 H 5.638851 5.652979 6.680643 2.074976 2.074912 21 22 23 21 C 0.000000 22 H 1.093578 0.000000 23 H 1.104519 1.806980 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 -0.813815 0.706374 1.466472 2 6 0 -1.103203 1.366482 0.286400 3 6 0 -1.102437 -1.366304 0.287540 4 6 0 -0.813379 -0.705057 1.467067 5 1 0 -0.370728 1.246489 2.299351 6 1 0 -0.369913 -1.244202 2.300372 7 6 0 0.755790 0.691565 -0.890133 8 1 0 0.450580 1.345926 -1.695172 9 6 0 0.755748 -0.691860 -0.889823 10 1 0 0.450485 -1.346500 -1.694618 11 1 0 -0.963348 -2.445238 0.239396 12 1 0 -0.964661 2.445446 0.237362 13 6 0 -2.082671 -0.779417 -0.706862 14 1 0 -1.883006 -1.172921 -1.712642 15 1 0 -3.087602 -1.140403 -0.448025 16 6 0 -2.082815 0.778241 -0.707790 17 1 0 -1.882689 1.170607 -1.713927 18 1 0 -3.087961 1.139344 -0.449948 19 8 0 1.797062 1.144084 -0.083312 20 8 0 1.797356 -1.144050 -0.083160 21 6 0 2.587368 0.000104 0.207734 22 1 0 2.855208 0.000262 1.268004 23 1 0 3.494778 0.000154 -0.422004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533737 0.9990701 0.9274496 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1453813136 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000503 0.000008 -0.000132 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003013 0.000000101 -0.000001947 2 6 -0.000004383 0.000001785 0.000000564 3 6 -0.000000337 -0.000001812 -0.000006322 4 6 0.000000406 -0.000000093 -0.000000854 5 1 0.000000681 -0.000000112 0.000000018 6 1 0.000000950 0.000000287 0.000000512 7 6 0.000011336 0.000019034 0.000004809 8 1 -0.000000895 -0.000001905 0.000002152 9 6 -0.000018833 -0.000025085 0.000009853 10 1 -0.000005525 0.000002105 -0.000000199 11 1 -0.000000823 -0.000000439 0.000000602 12 1 -0.000001365 -0.000000343 -0.000000238 13 6 0.000000172 0.000000971 0.000000962 14 1 -0.000000630 0.000000590 -0.000000781 15 1 -0.000000055 0.000000206 -0.000002193 16 6 0.000001236 0.000000415 -0.000001634 17 1 -0.000000731 -0.000000322 -0.000000783 18 1 -0.000000316 0.000000018 -0.000001725 19 8 -0.000007202 0.000010925 -0.000000119 20 8 0.000024117 0.000009451 0.000005177 21 6 0.000001665 -0.000015276 -0.000010717 22 1 0.000002480 0.000002167 -0.000000939 23 1 -0.000004964 -0.000002670 0.000003802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025085 RMS 0.000006614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015565 RMS 0.000002650 Search for a saddle point. Step number 11 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 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03975 0.00037 0.00175 0.00321 0.00477 Eigenvalues --- 0.01410 0.01425 0.01591 0.01623 0.02229 Eigenvalues --- 0.02382 0.02484 0.02590 0.02949 0.03083 Eigenvalues --- 0.03654 0.04065 0.04257 0.04571 0.04656 Eigenvalues --- 0.04756 0.05276 0.05602 0.06030 0.07096 Eigenvalues --- 0.07292 0.08327 0.08411 0.08518 0.08912 Eigenvalues --- 0.09912 0.10302 0.10480 0.11545 0.11751 Eigenvalues --- 0.11793 0.13045 0.14874 0.18341 0.18394 Eigenvalues --- 0.24429 0.24948 0.25988 0.27211 0.28210 Eigenvalues --- 0.32079 0.32136 0.32177 0.32357 0.32605 Eigenvalues --- 0.33224 0.33544 0.34746 0.35010 0.35323 Eigenvalues --- 0.35414 0.35609 0.35947 0.36109 0.36770 Eigenvalues --- 0.38194 0.40981 0.44482 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.59535 -0.59058 0.15262 -0.14966 -0.13177 D63 R13 D33 D3 D20 1 0.12829 0.12448 -0.11052 0.10723 -0.10487 RFO step: Lambda0=1.406155747D-11 Lambda=-2.55243466D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027809 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R2 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34867 0.00000 0.00000 -0.00021 -0.00021 4.34846 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R6 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R7 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R8 4.34798 0.00000 0.00000 0.00016 0.00016 4.34814 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R13 2.61430 -0.00002 0.00000 -0.00006 -0.00006 2.61423 R14 2.63207 0.00000 0.00000 0.00007 0.00007 2.63214 R15 2.04356 0.00000 0.00000 0.00001 0.00001 2.04356 R16 2.63217 -0.00001 0.00000 -0.00004 -0.00004 2.63213 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68446 -0.00001 0.00000 -0.00011 -0.00011 2.68436 R23 2.68436 0.00001 0.00000 0.00006 0.00006 2.68442 R24 2.06656 0.00000 0.00000 -0.00002 -0.00002 2.06654 R25 2.08724 0.00000 0.00000 0.00002 0.00002 2.08726 A1 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A2 2.09667 0.00000 0.00000 0.00000 0.00000 2.09666 A3 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69839 0.00000 0.00000 0.00005 0.00005 1.69844 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10613 0.00000 0.00000 0.00001 0.00001 2.10614 A7 1.73635 0.00000 0.00000 -0.00002 -0.00002 1.73633 A8 1.64384 0.00000 0.00000 -0.00004 -0.00004 1.64381 A9 2.02367 0.00000 0.00000 -0.00001 -0.00001 2.02366 A10 1.69864 0.00000 0.00000 -0.00012 -0.00012 1.69852 A11 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07694 A12 2.10600 0.00000 0.00000 0.00000 0.00000 2.10600 A13 1.73621 0.00000 0.00000 0.00001 0.00001 1.73621 A14 1.64399 0.00000 0.00000 0.00007 0.00007 1.64407 A15 2.02368 0.00000 0.00000 0.00003 0.00003 2.02371 A16 2.06892 0.00000 0.00000 0.00001 0.00001 2.06892 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09669 0.00000 0.00000 0.00000 0.00000 2.09670 A19 1.54593 0.00000 0.00000 0.00000 0.00000 1.54593 A20 1.86831 0.00000 0.00000 0.00004 0.00004 1.86835 A21 1.78491 0.00000 0.00000 0.00002 0.00002 1.78493 A22 2.22089 0.00000 0.00000 0.00003 0.00003 2.22093 A23 2.03268 0.00000 0.00000 -0.00001 -0.00001 2.03266 A24 1.90158 0.00000 0.00000 -0.00005 -0.00005 1.90153 A25 1.86844 0.00000 0.00000 -0.00002 -0.00002 1.86842 A26 1.54619 0.00000 0.00000 -0.00002 -0.00002 1.54618 A27 1.78485 0.00000 0.00000 -0.00016 -0.00016 1.78469 A28 2.22082 0.00000 0.00000 0.00003 0.00003 2.22085 A29 1.90154 0.00001 0.00000 0.00002 0.00002 1.90156 A30 2.03260 0.00000 0.00000 0.00005 0.00005 2.03265 A31 1.92275 0.00000 0.00000 0.00002 0.00002 1.92277 A32 1.88594 0.00000 0.00000 -0.00002 -0.00002 1.88593 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.83827 0.00000 0.00000 0.00000 0.00000 1.83826 A35 1.93665 0.00000 0.00000 0.00001 0.00001 1.93666 A36 1.90562 0.00000 0.00000 -0.00001 -0.00001 1.90562 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92273 0.00000 0.00000 -0.00002 -0.00002 1.92270 A39 1.88599 0.00000 0.00000 0.00002 0.00002 1.88601 A40 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A41 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A42 1.83823 0.00000 0.00000 0.00000 0.00000 1.83823 A43 1.84726 0.00000 0.00000 -0.00009 -0.00009 1.84717 A44 1.84731 -0.00001 0.00000 -0.00017 -0.00017 1.84714 A45 1.87264 0.00000 0.00000 -0.00005 -0.00005 1.87258 A46 1.91217 0.00000 0.00000 0.00005 0.00005 1.91222 A47 1.91793 0.00000 0.00000 0.00001 0.00001 1.91794 A48 1.91227 0.00000 0.00000 -0.00009 -0.00009 1.91218 A49 1.91791 0.00001 0.00000 0.00006 0.00006 1.91797 A50 1.93004 0.00000 0.00000 0.00002 0.00002 1.93006 D1 -1.15227 0.00000 0.00000 0.00000 0.00000 -1.15227 D2 -2.98721 0.00000 0.00000 0.00000 0.00000 -2.98721 D3 0.58088 0.00000 0.00000 -0.00001 -0.00001 0.58087 D4 1.73980 0.00000 0.00000 -0.00004 -0.00004 1.73976 D5 -0.09514 0.00000 0.00000 -0.00005 -0.00005 -0.09519 D6 -2.81024 0.00000 0.00000 -0.00005 -0.00005 -2.81029 D7 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 D8 2.89295 0.00000 0.00000 -0.00006 -0.00006 2.89289 D9 -2.89307 0.00000 0.00000 0.00000 0.00000 -2.89307 D10 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D11 -3.03957 0.00000 0.00000 -0.00015 -0.00015 -3.03972 D12 0.99686 0.00000 0.00000 -0.00019 -0.00019 0.99667 D13 -1.00113 0.00000 0.00000 -0.00017 -0.00017 -1.00130 D14 -0.92542 0.00000 0.00000 -0.00014 -0.00014 -0.92557 D15 3.11101 0.00000 0.00000 -0.00018 -0.00018 3.11082 D16 1.11301 0.00000 0.00000 -0.00016 -0.00016 1.11286 D17 1.12002 0.00000 0.00000 -0.00016 -0.00016 1.11986 D18 -1.12673 0.00000 0.00000 -0.00020 -0.00020 -1.12694 D19 -3.12473 0.00000 0.00000 -0.00017 -0.00017 -3.12490 D20 -0.55009 0.00000 0.00000 0.00009 0.00009 -0.54999 D21 -2.72504 0.00000 0.00000 0.00012 0.00012 -2.72492 D22 1.55849 0.00000 0.00000 0.00012 0.00012 1.55861 D23 1.21365 0.00000 0.00000 0.00013 0.00013 1.21378 D24 -0.96130 0.00000 0.00000 0.00015 0.00015 -0.96115 D25 -2.96096 0.00000 0.00000 0.00016 0.00016 -2.96081 D26 3.00562 0.00000 0.00000 0.00008 0.00008 3.00570 D27 0.83067 0.00000 0.00000 0.00011 0.00011 0.83077 D28 -1.16899 0.00000 0.00000 0.00011 0.00011 -1.16888 D29 1.15240 0.00000 0.00000 0.00002 0.00002 1.15243 D30 -1.73967 0.00000 0.00000 0.00004 0.00004 -1.73962 D31 2.98733 0.00000 0.00000 -0.00005 -0.00005 2.98728 D32 0.09526 0.00000 0.00000 -0.00003 -0.00003 0.09523 D33 -0.58105 0.00000 0.00000 0.00001 0.00001 -0.58104 D34 2.81007 0.00000 0.00000 0.00003 0.00003 2.81009 D35 -0.99614 0.00000 0.00000 -0.00021 -0.00021 -0.99635 D36 3.04025 0.00000 0.00000 -0.00024 -0.00024 3.04001 D37 1.00183 0.00000 0.00000 -0.00027 -0.00027 1.00156 D38 -3.11032 0.00000 0.00000 -0.00017 -0.00017 -3.11049 D39 0.92606 0.00000 0.00000 -0.00019 -0.00019 0.92587 D40 -1.11235 0.00000 0.00000 -0.00023 -0.00023 -1.11258 D41 1.12740 0.00000 0.00000 -0.00022 -0.00022 1.12718 D42 -1.11940 0.00000 0.00000 -0.00024 -0.00024 -1.11965 D43 3.12537 0.00000 0.00000 -0.00028 -0.00028 3.12509 D44 2.72582 0.00000 0.00000 0.00010 0.00010 2.72592 D45 -1.55768 0.00000 0.00000 0.00010 0.00010 -1.55758 D46 0.55087 0.00000 0.00000 0.00008 0.00008 0.55095 D47 0.96172 0.00000 0.00000 0.00019 0.00019 0.96191 D48 2.96141 0.00000 0.00000 0.00019 0.00019 2.96160 D49 -1.21323 0.00000 0.00000 0.00017 0.00017 -1.21306 D50 -0.83016 0.00000 0.00000 0.00014 0.00014 -0.83002 D51 1.16953 0.00000 0.00000 0.00014 0.00014 1.16966 D52 -3.00511 0.00000 0.00000 0.00012 0.00012 -3.00499 D53 -0.00041 0.00000 0.00000 0.00022 0.00022 -0.00019 D54 1.77264 0.00000 0.00000 0.00020 0.00020 1.77284 D55 -1.91840 0.00000 0.00000 0.00041 0.00041 -1.91799 D56 -1.77305 0.00000 0.00000 0.00017 0.00017 -1.77287 D57 0.00001 0.00000 0.00000 0.00015 0.00015 0.00016 D58 2.59215 0.00000 0.00000 0.00036 0.00036 2.59251 D59 1.91760 0.00000 0.00000 0.00024 0.00024 1.91784 D60 -2.59253 0.00000 0.00000 0.00021 0.00021 -2.59232 D61 -0.00039 0.00000 0.00000 0.00042 0.00042 0.00004 D62 2.16061 0.00000 0.00000 0.00028 0.00028 2.16088 D63 -2.47187 0.00000 0.00000 0.00028 0.00028 -2.47159 D64 0.18715 0.00000 0.00000 0.00024 0.00024 0.18739 D65 -2.16011 -0.00001 0.00000 -0.00081 -0.00081 -2.16091 D66 -0.18655 -0.00001 0.00000 -0.00090 -0.00090 -0.18745 D67 2.47213 0.00000 0.00000 -0.00072 -0.00072 2.47141 D68 -0.00051 0.00000 0.00000 -0.00012 -0.00012 -0.00062 D69 2.16680 0.00000 0.00000 -0.00015 -0.00015 2.16665 D70 -2.09785 0.00000 0.00000 -0.00015 -0.00015 -2.09800 D71 -2.16784 0.00000 0.00000 -0.00014 -0.00014 -2.16798 D72 -0.00053 0.00000 0.00000 -0.00018 -0.00018 -0.00071 D73 2.01800 0.00000 0.00000 -0.00018 -0.00018 2.01783 D74 2.09678 0.00000 0.00000 -0.00014 -0.00014 2.09664 D75 -2.01910 0.00000 0.00000 -0.00018 -0.00018 -2.01927 D76 -0.00056 0.00000 0.00000 -0.00018 -0.00018 -0.00074 D77 -0.30104 0.00000 0.00000 -0.00080 -0.00080 -0.30184 D78 -2.37571 0.00000 0.00000 -0.00069 -0.00069 -2.37640 D79 1.78361 0.00000 0.00000 -0.00076 -0.00076 1.78285 D80 0.30081 0.00000 0.00000 0.00105 0.00105 0.30186 D81 2.37543 0.00000 0.00000 0.00103 0.00103 2.37645 D82 -1.78385 0.00000 0.00000 0.00104 0.00104 -1.78281 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001657 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-1.275563D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3012 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3008 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3928 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5421 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1302 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3105 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0006 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6724 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4857 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1853 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9476 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3249 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.001 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6651 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4774 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1939 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9481 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5402 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7626 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1317 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5754 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0465 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2679 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2478 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4639 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9525 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0536 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5902 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2646 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2435 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9504 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4595 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1657 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0567 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8256 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3249 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9621 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1841 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8254 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.164 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0594 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9633 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1839 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3229 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8404 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.843 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2941 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5594 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8894 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5649 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8879 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5832 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0202 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1546 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2818 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6832 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4512 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0148 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0034 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.754 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7607 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0033 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1543 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.116 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3606 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0229 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2475 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7709 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1726 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5571 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0336 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5176 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1331 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2949 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5368 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0787 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6507 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.2091 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5937 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9784 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0278 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6755 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1613 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.458 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2917 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.005 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0747 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1932 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.4008 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2084 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0595 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7329 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5951 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.137 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0706 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1779 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2483 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5626 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.1026 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6763 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5127 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5649 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 67.0089 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1802 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0234 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.565 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.9159 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5881 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0003 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5194 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8704 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5412 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0221 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.7935 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6279 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7229 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.7649 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.6886 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6425 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0291 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1484 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.198 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.208 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0305 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6231 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1367 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6858 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0323 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2482 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -136.1184 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 102.1931 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2352 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 136.1019 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -102.207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887148 -0.711787 1.477207 2 6 0 1.142419 -1.363380 0.284596 3 6 0 1.129284 1.369315 0.302659 4 6 0 0.880325 0.699597 1.486544 5 1 0 0.472827 -1.259012 2.320190 6 1 0 0.460739 1.231595 2.336639 7 6 0 -0.755563 -0.690172 -0.828980 8 1 0 -0.472756 -1.338208 -1.647208 9 6 0 -0.761792 0.693211 -0.820116 10 1 0 -0.484866 1.354136 -1.630007 11 1 0 0.983860 2.447850 0.265565 12 1 0 1.007308 -2.442672 0.233246 13 6 0 2.080539 0.793088 -0.725547 14 1 0 1.847680 1.191710 -1.722131 15 1 0 3.091437 1.157254 -0.496062 16 6 0 2.087725 -0.764518 -0.736111 17 1 0 1.857960 -1.151743 -1.737899 18 1 0 3.102084 -1.122413 -0.512094 19 8 0 -1.768984 -1.152476 0.007223 20 8 0 -1.779660 1.135589 0.021535 21 6 0 -2.554969 -0.014027 0.329931 22 1 0 -2.789459 -0.021854 1.398044 23 1 0 -3.481652 -0.014566 -0.271085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401911 2.732786 0.000000 4 C 1.411431 2.401926 1.382782 0.000000 5 H 1.087077 2.145434 3.377791 2.167295 0.000000 6 H 2.167299 3.377791 2.145459 1.087077 2.490691 7 C 2.831513 2.301217 3.012432 3.157410 3.427797 8 H 3.464638 2.518193 3.701243 3.975410 4.079295 9 C 3.157644 3.012636 2.300850 2.831478 3.898330 10 H 3.975580 3.701169 2.518116 3.464831 4.832160 11 H 3.385370 3.814575 1.088927 2.134923 4.268895 12 H 2.134910 1.088927 3.814569 3.385370 2.458059 13 C 2.922491 2.559456 1.514639 2.518452 4.009036 14 H 3.844696 3.324580 2.155785 3.387263 4.923070 15 H 3.499427 3.280502 2.129077 3.004862 4.541666 16 C 2.518520 1.514623 2.559471 2.922609 3.491904 17 H 3.387174 2.155754 3.324241 3.844511 4.289311 18 H 3.005307 2.129100 3.280925 3.500070 3.866973 19 O 3.067588 2.932181 3.853137 3.554912 3.222869 20 O 3.555790 3.853906 2.931828 3.067876 4.011437 21 C 3.694764 3.936177 3.935492 3.694354 3.831275 22 H 3.741619 4.301061 4.300206 3.741074 3.608798 23 H 4.757001 4.848723 4.848200 4.756693 4.888891 6 7 8 9 10 6 H 0.000000 7 C 3.897913 0.000000 8 H 4.831806 1.081401 0.000000 9 C 3.427761 1.383425 2.212304 0.000000 10 H 4.079640 2.212265 2.692426 1.081403 0.000000 11 H 2.458105 3.751107 4.484938 2.702732 2.635632 12 H 4.268869 2.703201 2.635629 3.751406 4.484868 13 C 3.491851 3.202224 3.451261 2.845657 2.777431 14 H 4.289384 3.334077 3.433733 2.805615 2.340008 15 H 3.866561 4.280564 4.500660 3.894575 3.756931 16 C 4.009158 2.845776 2.777640 3.201839 3.450502 17 H 4.922844 2.805296 2.339922 3.333059 3.432186 18 H 4.542394 3.894700 3.756931 4.280292 4.499914 19 O 4.010192 1.392832 2.109939 2.259532 3.257696 20 O 3.223091 2.259546 3.257664 1.392885 2.109939 21 C 3.830528 2.244573 3.161985 2.244611 3.162049 22 H 3.607753 3.089177 4.046414 3.089173 4.046429 23 H 4.888312 2.863433 3.563594 2.863568 3.563810 11 12 13 14 15 11 H 0.000000 12 H 4.890684 0.000000 13 C 2.218839 3.541363 0.000000 14 H 2.504997 4.211704 1.098318 0.000000 15 H 2.586038 4.223144 1.098724 1.746816 0.000000 16 C 3.541353 2.218818 1.557658 2.203788 2.181345 17 H 4.211293 2.505098 2.203808 2.343528 2.897429 18 H 4.223553 2.585865 2.181343 2.897047 2.279748 19 O 4.539519 3.069770 4.375043 4.643934 5.404797 20 O 3.068977 4.540480 3.946717 4.025061 4.898567 21 C 4.311413 4.312480 4.822178 5.004805 5.825466 22 H 4.649718 4.651081 5.375002 5.719378 6.289902 23 H 5.127600 5.128432 5.638866 5.653531 6.680514 16 17 18 19 20 16 C 0.000000 17 H 1.098323 0.000000 18 H 1.098725 1.746798 0.000000 19 O 3.946804 4.024944 4.898764 0.000000 20 O 4.375054 4.643250 5.405067 2.288134 0.000000 21 C 4.822270 5.004424 5.825785 1.420556 1.420503 22 H 5.375229 5.719204 6.290479 2.062537 2.062558 23 H 5.638851 5.652979 6.680643 2.074976 2.074912 21 22 23 21 C 0.000000 22 H 1.093578 0.000000 23 H 1.104519 1.806980 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 -0.813815 0.706374 1.466472 2 6 0 -1.103203 1.366482 0.286400 3 6 0 -1.102437 -1.366304 0.287540 4 6 0 -0.813379 -0.705057 1.467067 5 1 0 -0.370728 1.246489 2.299351 6 1 0 -0.369913 -1.244202 2.300372 7 6 0 0.755790 0.691565 -0.890133 8 1 0 0.450580 1.345926 -1.695172 9 6 0 0.755748 -0.691860 -0.889823 10 1 0 0.450485 -1.346500 -1.694618 11 1 0 -0.963348 -2.445238 0.239396 12 1 0 -0.964661 2.445446 0.237362 13 6 0 -2.082671 -0.779417 -0.706862 14 1 0 -1.883006 -1.172921 -1.712642 15 1 0 -3.087602 -1.140403 -0.448025 16 6 0 -2.082815 0.778241 -0.707790 17 1 0 -1.882689 1.170607 -1.713927 18 1 0 -3.087961 1.139344 -0.449948 19 8 0 1.797062 1.144084 -0.083312 20 8 0 1.797356 -1.144050 -0.083160 21 6 0 2.587368 0.000104 0.207734 22 1 0 2.855208 0.000262 1.268004 23 1 0 3.494778 0.000154 -0.422004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533737 0.9990701 0.9274496 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23678 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21249 0.24290 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37583 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48731 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54681 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90401 0.91951 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01138 Alpha virt. eigenvalues -- 1.05343 1.07607 1.12046 1.12966 1.14032 Alpha virt. eigenvalues -- 1.14809 1.19962 1.20298 1.25151 1.28996 Alpha virt. eigenvalues -- 1.31436 1.32932 1.39993 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46299 1.48673 1.53314 1.56379 1.58415 Alpha virt. eigenvalues -- 1.62902 1.64399 1.67991 1.73240 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85800 1.87091 1.89378 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96312 1.98887 Alpha virt. eigenvalues -- 2.01312 2.01546 2.02324 2.05921 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11358 2.18128 2.18378 2.23782 Alpha virt. eigenvalues -- 2.26188 2.27815 2.27960 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44859 2.45988 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55044 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70149 2.75472 Alpha virt. eigenvalues -- 2.76764 2.80344 2.88864 2.89671 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01193 4.12428 4.12773 Alpha virt. eigenvalues -- 4.22314 4.28834 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23678 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00015 -0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00021 -0.00033 3 2PX 0.00007 0.00000 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00084 0.00048 0.00056 0.00021 0.00042 7 3PX -0.00009 0.00003 0.00004 0.00015 0.00041 8 3PY 0.00025 -0.00014 0.00012 -0.00017 -0.00110 9 3PZ 0.00031 -0.00011 -0.00013 -0.00011 0.00054 10 4XX 0.00009 -0.00001 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00000 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 -0.00025 17 2S -0.00014 -0.00001 0.00008 -0.00039 -0.00093 18 2PX 0.00005 0.00002 0.00004 -0.00006 -0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 21 3S 0.00104 -0.00005 -0.00054 0.00141 0.00418 22 3PX -0.00011 -0.00009 -0.00018 0.00077 0.00117 23 3PY -0.00042 0.00005 0.00037 -0.00027 -0.00133 24 3PZ -0.00028 -0.00015 -0.00029 -0.00005 0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 29 4XZ 0.00001 -0.00001 -0.00002 -0.00008 -0.00009 30 4YZ 0.00002 0.00001 0.00002 0.00000 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 32 2S 0.00003 -0.00013 0.00008 -0.00040 0.00093 33 2PX 0.00000 0.00005 0.00004 -0.00006 0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00039 0.00096 -0.00054 0.00145 -0.00417 37 3PX -0.00005 -0.00014 -0.00018 0.00078 -0.00116 38 3PY -0.00018 0.00038 -0.00038 0.00028 -0.00133 39 3PZ -0.00004 -0.00032 -0.00029 -0.00005 -0.00027 40 4XX -0.00001 0.00003 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00009 0.00009 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S -0.00001 0.00002 -0.00001 -0.00016 0.00014 47 2S -0.00006 0.00006 -0.00003 -0.00021 0.00032 48 2PX -0.00002 0.00007 -0.00004 -0.00009 0.00005 49 2PY 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 51 3S 0.00073 -0.00063 0.00056 0.00021 -0.00042 52 3PX 0.00006 -0.00008 0.00004 0.00015 -0.00041 53 3PY 0.00022 -0.00019 -0.00012 0.00018 -0.00110 54 3PZ -0.00021 0.00026 -0.00013 -0.00010 -0.00054 55 4XX -0.00004 0.00008 -0.00003 -0.00015 0.00015 56 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 57 4ZZ -0.00001 0.00003 0.00000 -0.00014 0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 59 4XZ 0.00000 -0.00002 0.00002 -0.00003 0.00002 60 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00005 -0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 -0.00013 63 6 H 1S -0.00002 0.00004 -0.00003 0.00005 0.00002 64 2S 0.00003 -0.00005 -0.00005 -0.00014 0.00013 65 7 C 1S 0.00001 -0.00001 -0.00012 0.69895 0.70544 66 2S 0.00027 0.00011 -0.00037 0.03444 0.03577 67 2PX 0.00026 -0.00001 0.00006 0.00042 0.00033 68 2PY 0.00014 0.00005 0.00013 0.00028 -0.00006 69 2PZ 0.00022 0.00001 0.00003 0.00052 0.00061 70 3S -0.00209 -0.00013 0.00100 -0.00718 -0.01894 71 3PX -0.00109 0.00031 0.00084 0.00005 0.00002 72 3PY -0.00067 -0.00013 -0.00051 -0.00057 0.00447 73 3PZ -0.00100 0.00026 0.00071 -0.00059 -0.00249 74 4XX 0.00010 -0.00001 0.00012 -0.00635 -0.00614 75 4YY 0.00011 -0.00009 -0.00003 -0.00640 -0.00593 76 4ZZ 0.00005 -0.00004 -0.00006 -0.00632 -0.00610 77 4XY 0.00007 0.00004 -0.00004 0.00009 -0.00004 78 4XZ 0.00007 0.00000 0.00017 0.00019 0.00020 79 4YZ 0.00006 0.00004 0.00001 -0.00008 -0.00001 80 8 H 1S 0.00008 0.00008 0.00006 -0.00027 -0.00008 81 2S -0.00001 0.00010 0.00031 0.00162 0.00089 82 9 C 1S -0.00001 0.00000 -0.00012 0.70510 -0.69929 83 2S 0.00002 0.00029 -0.00037 0.03476 -0.03547 84 2PX -0.00009 0.00024 0.00006 0.00042 -0.00032 85 2PY 0.00000 -0.00015 -0.00013 -0.00028 -0.00007 86 2PZ -0.00006 0.00022 0.00003 0.00052 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0.00000 0.06558 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03953 0.00462 0.00000 0.04427 -0.00138 187 2S 0.02208 0.00350 0.00000 0.03579 -0.00404 188 23 H 1S 0.04236 0.02816 0.00000 0.01370 0.00401 189 2S 0.02200 0.01759 0.00000 0.00988 0.00635 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 187 2S -0.00220 0.00715 0.00000 0.00041 0.00000 188 23 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 189 2S -0.00354 -0.00224 0.00000 0.00131 0.00000 186 187 188 189 186 22 H 1S 0.22384 187 2S 0.11189 0.15551 188 23 H 1S -0.00071 -0.01130 0.22403 189 2S -0.01252 -0.04314 0.12518 0.21154 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20003 9 3PZ 0.21530 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60224 19 2PY 0.72572 20 2PZ 0.69722 21 3S 0.58677 22 3PX 0.33977 23 3PY 0.24540 24 3PZ 0.24616 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00553 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60229 34 2PY 0.72575 35 2PZ 0.69712 36 3S 0.58680 37 3PX 0.33964 38 3PY 0.24545 39 3PZ 0.24621 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00555 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70787 48 2PX 0.60698 49 2PY 0.74878 50 2PZ 0.72127 51 3S 0.49777 52 3PX 0.40282 53 3PY 0.20000 54 3PZ 0.21535 55 4XX -0.01974 56 4YY 0.00165 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34345 63 6 H 1S 0.53326 64 2S 0.34345 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60644 68 2PY 0.75455 69 2PZ 0.64394 70 3S 0.48906 71 3PX 0.27374 72 3PY 0.17607 73 3PZ 0.24779 74 4XX -0.00674 75 4YY 0.00491 76 4ZZ -0.00146 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31106 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60643 85 2PY 0.75458 86 2PZ 0.64390 87 3S 0.48909 88 3PX 0.27367 89 3PY 0.17608 90 3PZ 0.24785 91 4XX -0.00673 92 4YY 0.00492 93 4ZZ -0.00148 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34212 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70886 106 2PY 0.68426 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31160 110 3PY 0.27245 111 3PZ 0.30473 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00536 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70887 125 2PY 0.68424 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31163 129 3PY 0.27240 130 3PZ 0.30476 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00463 134 4XY 0.00714 135 4XZ 0.00535 136 4YZ 0.00751 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32173 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90466 144 2PY 0.96625 145 2PZ 1.04398 146 3S 1.01130 147 3PX 0.48636 148 3PY 0.56111 149 3PZ 0.60061 150 4XX 0.00298 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90463 159 2PY 0.96620 160 2PZ 1.04406 161 3S 1.01130 162 3PX 0.48634 163 3PY 0.56107 164 3PZ 0.60069 165 4XX 0.00299 166 4YY -0.00141 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67636 174 2PY 0.53363 175 2PZ 0.77479 176 3S 0.44898 177 3PX 0.18883 178 3PY 0.10121 179 3PZ 0.28841 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01051 183 4XY 0.02512 184 4XZ 0.01631 185 4YZ 0.01271 186 22 H 1S 0.54105 187 2S 0.30638 188 23 H 1S 0.54065 189 2S 0.33332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863689 0.567577 -0.040451 0.513846 0.366953 -0.050071 2 C 0.567577 4.996709 -0.023076 -0.040452 -0.049076 0.005863 3 C -0.040451 -0.023076 4.996785 0.567525 0.005863 -0.049078 4 C 0.513846 -0.040452 0.567525 4.863816 -0.050073 0.366956 5 H 0.366953 -0.049076 0.005863 -0.050073 0.612041 -0.007056 6 H -0.050071 0.005863 -0.049078 0.366956 -0.007056 0.612040 7 C -0.014269 0.108679 -0.005101 -0.027149 0.000047 0.000247 8 H -0.000243 -0.025380 0.001566 0.001156 -0.000105 0.000012 9 C -0.027128 -0.005099 0.108705 -0.014283 0.000247 0.000047 10 H 0.001155 0.001566 -0.025390 -0.000240 0.000012 -0.000105 11 H 0.007059 0.000197 0.361729 -0.038391 -0.000146 -0.007911 12 H -0.038390 0.361727 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030112 -0.035096 0.371217 -0.024795 -0.000116 0.005621 14 H 0.000899 0.001631 -0.037705 0.003491 0.000016 -0.000185 15 H 0.001829 0.002203 -0.034290 -0.005810 -0.000002 -0.000064 16 C -0.024797 0.371255 -0.035086 -0.030123 0.005622 -0.000116 17 H 0.003488 -0.037714 0.001627 0.000900 -0.000185 0.000016 18 H -0.005802 -0.034289 0.002208 0.001825 -0.000064 -0.000002 19 O 0.001627 -0.020438 -0.000065 0.002500 0.000454 -0.000013 20 O 0.002489 -0.000062 -0.020453 0.001623 -0.000013 0.000454 21 C 0.002092 0.001061 0.001062 0.002095 0.000109 0.000109 22 H -0.000027 0.000223 0.000224 -0.000027 0.000088 0.000088 23 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 7 8 9 10 11 12 1 C -0.014269 -0.000243 -0.027128 0.001155 0.007059 -0.038390 2 C 0.108679 -0.025380 -0.005099 0.001566 0.000197 0.361727 3 C -0.005101 0.001566 0.108705 -0.025390 0.361729 0.000197 4 C -0.027149 0.001156 -0.014283 -0.000240 -0.038391 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007911 -0.000146 7 C 4.925785 0.363417 0.511380 -0.045541 0.000945 -0.008921 8 H 0.363417 0.566930 -0.045553 -0.000242 -0.000045 0.000008 9 C 0.511380 -0.045553 4.925800 0.363404 -0.008930 0.000944 10 H -0.045541 -0.000242 0.363404 0.566948 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008930 0.000006 0.610151 -0.000003 12 H -0.008921 0.000008 0.000944 -0.000045 -0.000003 0.610165 13 C -0.008680 0.000178 -0.016347 -0.002061 -0.053189 0.005215 14 H 0.000464 -0.000510 -0.005287 0.007910 -0.001213 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000541 -0.000109 16 C -0.016316 -0.002070 -0.008675 0.000176 0.005215 -0.053194 17 H -0.005292 0.007914 0.000464 -0.000511 -0.000165 -0.001209 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000544 19 O 0.232656 -0.034862 -0.040890 0.002096 -0.000014 0.000694 20 O -0.040896 0.002094 0.232662 -0.034865 0.000695 -0.000014 21 C -0.062505 0.005511 -0.062511 0.005511 -0.000074 -0.000074 22 H 0.005087 -0.000316 0.005080 -0.000316 0.000003 0.000003 23 H 0.005051 0.000720 0.005056 0.000720 0.000000 0.000000 13 14 15 16 17 18 1 C -0.030112 0.000899 0.001829 -0.024797 0.003488 -0.005802 2 C -0.035096 0.001631 0.002203 0.371255 -0.037714 -0.034289 3 C 0.371217 -0.037705 -0.034290 -0.035086 0.001627 0.002208 4 C -0.024795 0.003491 -0.005810 -0.030123 0.000900 0.001825 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005621 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008680 0.000464 0.000388 -0.016316 -0.005292 0.002106 8 H 0.000178 -0.000510 0.000014 -0.002070 0.007914 -0.000275 9 C -0.016347 -0.005287 0.002107 -0.008675 0.000464 0.000388 10 H -0.002061 0.007910 -0.000275 0.000176 -0.000511 0.000014 11 H -0.053189 -0.001213 -0.000541 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053194 -0.001209 -0.000544 13 C 5.075102 0.356918 0.368637 0.329150 -0.028742 -0.035156 14 H 0.356918 0.625233 -0.043445 -0.028747 -0.011487 0.004710 15 H 0.368637 -0.043445 0.601473 -0.035154 0.004713 -0.010679 16 C 0.329150 -0.028747 -0.035154 5.075071 0.356905 0.368640 17 H -0.028742 -0.011487 0.004713 0.356905 0.625266 -0.043454 18 H -0.035156 0.004710 -0.010679 0.368640 -0.043454 0.601483 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000142 -0.000024 20 O 0.000368 0.000142 -0.000024 0.000171 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 23 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 19 20 21 22 23 1 C 0.001627 0.002489 0.002092 -0.000027 0.000173 2 C -0.020438 -0.000062 0.001061 0.000223 -0.000104 3 C -0.000065 -0.020453 0.001062 0.000224 -0.000104 4 C 0.002500 0.001623 0.002095 -0.000027 0.000173 5 H 0.000454 -0.000013 0.000109 0.000088 0.000002 6 H -0.000013 0.000454 0.000109 0.000088 0.000002 7 C 0.232656 -0.040896 -0.062505 0.005087 0.005051 8 H -0.034862 0.002094 0.005511 -0.000316 0.000720 9 C -0.040890 0.232662 -0.062511 0.005080 0.005056 10 H 0.002096 -0.034865 0.005511 -0.000316 0.000720 11 H -0.000014 0.000695 -0.000074 0.000003 0.000000 12 H 0.000694 -0.000014 -0.000074 0.000003 0.000000 13 C 0.000172 0.000368 0.000003 -0.000003 0.000003 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000171 0.000003 -0.000003 0.000003 17 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198834 -0.046004 0.265655 -0.034090 -0.050453 20 O -0.046004 8.198880 0.265674 -0.034090 -0.050471 21 C 0.265655 0.265674 4.653376 0.370044 0.344935 22 H -0.034090 -0.034090 0.370044 0.603120 -0.067659 23 H -0.050453 -0.050471 0.344935 -0.067659 0.685925 Mulliken charges: 1 1 C -0.101584 2 C -0.147904 3 C -0.147910 4 C -0.101620 5 H 0.123295 6 H 0.123293 7 C 0.078417 8 H 0.160078 9 C 0.078417 10 H 0.160072 11 H 0.124730 12 H 0.124714 13 C -0.278288 14 H 0.127346 15 H 0.149028 16 C -0.278298 17 H 0.127341 18 H 0.149021 19 O -0.478337 20 O -0.478357 21 C 0.207942 22 H 0.152573 23 H 0.126029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021711 2 C -0.023190 3 C -0.023179 4 C 0.021673 7 C 0.238495 9 C 0.238489 13 C -0.001913 16 C -0.001936 19 O -0.478337 20 O -0.478357 21 C 0.486544 Electronic spatial extent (au): = 1485.1524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= -0.0002 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5588 YY= -66.3034 ZZ= -62.1435 XY= 0.0014 XZ= 2.8253 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4431 YY= -2.3015 ZZ= 1.8584 XY= 0.0014 XZ= 2.8253 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7662 YYY= -0.0002 ZZZ= -0.9063 XYY= -4.0796 XXY= 0.0032 XXZ= 0.4515 XZZ= 11.0209 YZZ= 0.0025 YYZ= -2.8063 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8741 YYYY= -453.5235 ZZZZ= -374.8324 XXXY= 0.0150 XXXZ= 18.8546 YYYX= -0.0046 YYYZ= 0.0015 ZZZX= 10.3944 ZZZY= 0.0030 XXYY= -281.2169 XXZZ= -255.2250 YYZZ= -134.5027 XXYZ= -0.0042 YYXZ= 1.1871 ZZXY= 0.0010 N-N= 6.491453813136D+02 E-N=-2.463398340624D+03 KE= 4.958691494046D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168158 29.026274 2 O -19.168144 29.026345 3 O -10.286024 15.888300 4 O -10.237384 15.880868 5 O -10.236777 15.892190 6 O -10.185784 15.881676 7 O -10.185613 15.887768 8 O -10.184998 15.891281 9 O -10.184983 15.885138 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102108 2.290490 13 O -1.006408 2.783782 14 O -0.830582 1.393772 15 O -0.761103 1.732900 16 O -0.735993 1.473515 17 O -0.729958 1.511901 18 O -0.641460 1.871409 19 O -0.607858 1.697576 20 O -0.606735 1.504323 21 O -0.585295 1.405908 22 O -0.528809 1.344185 23 O -0.500663 1.235570 24 O -0.494692 0.988580 25 O -0.470844 1.372456 26 O -0.453100 1.129830 27 O -0.451444 1.557997 28 O -0.439876 1.455836 29 O -0.408474 1.373781 30 O -0.397516 1.222865 31 O -0.388485 1.335306 32 O -0.379536 1.737828 33 O -0.362675 1.576506 34 O -0.351206 2.031555 35 O -0.345830 1.372203 36 O -0.328522 2.080316 37 O -0.322523 1.474094 38 O -0.317248 1.376124 39 O -0.274653 1.485617 40 O -0.196482 1.364465 41 O -0.190503 1.731345 42 V -0.004619 1.485953 43 V 0.015432 1.609529 44 V 0.081000 0.915257 45 V 0.109307 1.687744 46 V 0.112675 1.183765 47 V 0.119642 0.934061 48 V 0.130579 1.027770 49 V 0.133836 1.168701 50 V 0.145650 1.769741 51 V 0.154507 1.476271 52 V 0.169646 1.340339 53 V 0.171658 1.165719 54 V 0.175189 1.480891 55 V 0.180019 1.674165 56 V 0.197236 1.279965 57 V 0.202996 1.210201 58 V 0.212494 2.247369 59 V 0.242897 1.377334 60 V 0.243187 1.426375 61 V 0.247895 1.298375 62 V 0.305769 1.659855 63 V 0.317427 1.461587 64 V 0.328672 1.784220 65 V 0.375833 2.420690 66 V 0.435524 1.974856 67 V 0.470782 1.836046 68 V 0.482677 1.849570 69 V 0.487315 1.723958 70 V 0.505730 1.943325 71 V 0.530405 2.090400 72 V 0.534085 2.107558 73 V 0.546815 2.682736 74 V 0.570175 2.010670 75 V 0.573648 2.105149 76 V 0.582504 1.893035 77 V 0.582918 2.333033 78 V 0.605969 2.037459 79 V 0.626441 1.941489 80 V 0.646682 2.544728 81 V 0.651717 2.585773 82 V 0.680283 2.396506 83 V 0.691781 2.207538 84 V 0.725476 2.419950 85 V 0.738145 2.502895 86 V 0.747135 2.102285 87 V 0.763059 2.595339 88 V 0.804858 2.689952 89 V 0.813047 2.493420 90 V 0.824725 2.636069 91 V 0.835677 2.550324 92 V 0.847805 2.543740 93 V 0.849115 2.717458 94 V 0.859095 2.467649 95 V 0.866603 2.758893 96 V 0.882280 2.477075 97 V 0.888054 2.763383 98 V 0.891082 2.716567 99 V 0.897247 2.421049 100 V 0.904015 2.640502 101 V 0.919505 2.645840 102 V 0.950541 2.581709 103 V 0.962278 2.723145 104 V 0.973364 2.502893 105 V 0.985616 2.701275 106 V 1.011377 2.627183 107 V 1.053431 2.444139 108 V 1.076075 2.863550 109 V 1.120464 2.670179 110 V 1.129659 2.448929 111 V 1.140324 2.491331 112 V 1.148086 2.912412 113 V 1.199615 2.731591 114 V 1.202980 2.410149 115 V 1.251513 2.442998 116 V 1.289960 2.613557 117 V 1.314356 3.089075 118 V 1.329315 2.513725 119 V 1.399935 2.550923 120 V 1.415045 2.593825 121 V 1.441410 2.613761 122 V 1.462991 2.614759 123 V 1.486733 2.665568 124 V 1.533139 2.751286 125 V 1.563790 2.815668 126 V 1.584153 2.784675 127 V 1.629016 2.826473 128 V 1.643993 2.794630 129 V 1.679909 2.875214 130 V 1.732401 2.883784 131 V 1.746862 2.873377 132 V 1.759810 3.108708 133 V 1.792132 3.008165 134 V 1.858000 3.081169 135 V 1.870912 3.167596 136 V 1.893778 3.375224 137 V 1.898643 3.266118 138 V 1.944178 3.272871 139 V 1.961281 3.454013 140 V 1.963125 3.439665 141 V 1.988865 3.731484 142 V 2.013117 3.677786 143 V 2.015456 3.676116 144 V 2.023242 3.500455 145 V 2.059205 3.569011 146 V 2.077813 3.498316 147 V 2.098824 3.469813 148 V 2.113576 3.535440 149 V 2.181275 3.674339 150 V 2.183777 3.631713 151 V 2.237821 3.551394 152 V 2.261885 3.625892 153 V 2.278154 3.580709 154 V 2.279602 3.533946 155 V 2.316266 3.724413 156 V 2.318609 3.591511 157 V 2.372386 3.754099 158 V 2.414589 3.847195 159 V 2.448595 3.809326 160 V 2.459882 3.794952 161 V 2.464069 3.874478 162 V 2.482322 3.840159 163 V 2.510881 4.035328 164 V 2.550439 3.953302 165 V 2.590778 4.382905 166 V 2.633656 4.414788 167 V 2.648734 4.252946 168 V 2.674126 4.230546 169 V 2.691906 4.389540 170 V 2.701490 4.314868 171 V 2.754723 4.306670 172 V 2.767645 4.287726 173 V 2.803443 4.638443 174 V 2.888641 4.501799 175 V 2.896706 4.660006 176 V 2.943393 4.756891 177 V 3.132746 4.935616 178 V 3.137582 4.878434 179 V 4.011926 10.923979 180 V 4.124283 10.774058 181 V 4.127730 10.127373 182 V 4.223136 10.317972 183 V 4.288339 10.231792 184 V 4.360756 10.435584 185 V 4.379905 10.329644 186 V 4.448624 10.394557 187 V 4.509008 10.502721 188 V 4.603260 10.567498 189 V 4.870948 11.529630 Total kinetic energy from orbitals= 4.958691494046D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C9H12O2|ZZY15|22-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1 |C,0.8871480224,-0.7117869685,1.4772072591|C,1.1424189897,-1.363380494 3,0.2845961966|C,1.1292843596,1.3693147238,0.302659324|C,0.8803245894, 0.6995967209,1.4865443818|H,0.4728268395,-1.2590124668,2.3201898432|H, 0.4607387383,1.2315953349,2.336639426|C,-0.755563444,-0.690171899,-0.8 289799616|H,-0.4727563307,-1.3382083782,-1.6472083716|C,-0.7617917448, 0.693211043,-0.8201159992|H,-0.4848656436,1.3541358083,-1.6300067125|H ,0.9838596348,2.4478497133,0.2655653644|H,1.0073083131,-2.442671727,0. 2332460294|C,2.080539267,0.7930880068,-0.7255465515|H,1.847679797,1.19 17095103,-1.7221309078|H,3.091436696,1.157253618,-0.496061556|C,2.0877 248621,-0.7645178465,-0.7361112614|H,1.8579601088,-1.1517433533,-1.737 8991989|H,3.1020837337,-1.1224126784,-0.5120939132|O,-1.7689838272,-1. 1524757347,0.0072226671|O,-1.7796599127,1.1355886706,0.0215345463|C,-2 .5549689108,-0.014026571,0.3299311135|H,-2.7894589783,-0.0218541812,1. 3980442238|H,-3.4816521594,-0.0145658511,-0.2710849412||Version=EM64W- G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.204e-009|RMSF=6.614e-006|D ipole=0.0369022,0.0028748,-0.4276984|Quadrupole=0.1988657,-1.7108012,1 .5119355,0.0224271,-2.0633773,-0.0295945|PG=C01 [X(C9H12O2)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 20 minutes 16.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:28:26 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8871480224,-0.7117869685,1.4772072591 C,0,1.1424189897,-1.3633804943,0.2845961966 C,0,1.1292843596,1.3693147238,0.302659324 C,0,0.8803245894,0.6995967209,1.4865443818 H,0,0.4728268395,-1.2590124668,2.3201898432 H,0,0.4607387383,1.2315953349,2.336639426 C,0,-0.755563444,-0.690171899,-0.8289799616 H,0,-0.4727563307,-1.3382083782,-1.6472083716 C,0,-0.7617917448,0.693211043,-0.8201159992 H,0,-0.4848656436,1.3541358083,-1.6300067125 H,0,0.9838596348,2.4478497133,0.2655653644 H,0,1.0073083131,-2.442671727,0.2332460294 C,0,2.080539267,0.7930880068,-0.7255465515 H,0,1.847679797,1.1917095103,-1.7221309078 H,0,3.091436696,1.157253618,-0.496061556 C,0,2.0877248621,-0.7645178465,-0.7361112614 H,0,1.8579601088,-1.1517433533,-1.7378991989 H,0,3.1020837337,-1.1224126784,-0.5120939132 O,0,-1.7689838272,-1.1524757347,0.0072226671 O,0,-1.7796599127,1.1355886706,0.0215345463 C,0,-2.5549689108,-0.014026571,0.3299311135 H,0,-2.7894589783,-0.0218541812,1.3980442238 H,0,-3.4816521594,-0.0145658511,-0.2710849412 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3012 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3008 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3928 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5421 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1302 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7622 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3105 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0006 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6724 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4857 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1853 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9476 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3249 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.001 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6651 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4774 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1939 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9481 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5402 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7626 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1317 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5754 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0465 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2679 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2478 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4639 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9525 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0536 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5902 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2646 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2435 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9504 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4595 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1657 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0567 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8256 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3249 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9621 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1841 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8254 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.164 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0594 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9633 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1839 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3229 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8404 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.843 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2941 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5594 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.8894 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5649 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.8879 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5832 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0202 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1546 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2818 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6832 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4512 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0148 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0034 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.754 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7607 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0033 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1543 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.116 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3606 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0229 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2475 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7709 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1726 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5571 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0336 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5176 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1331 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.2949 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5368 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0787 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6507 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.2091 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5937 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9784 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0278 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6755 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1613 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.458 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2917 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.005 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0747 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1932 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.4008 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2084 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0595 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7329 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5951 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.137 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0706 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1779 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2483 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5626 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.1026 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6763 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5127 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5649 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 67.0089 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.1802 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0234 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.565 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.9159 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5881 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0003 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5194 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.8704 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5412 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0221 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.7935 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.6279 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.7229 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.7649 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.6886 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.6425 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0291 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.1484 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.198 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.208 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0305 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.6231 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1367 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6858 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0323 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.2482 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -136.1184 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 102.1931 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.2352 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 136.1019 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -102.207 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 0.887148 -0.711787 1.477207 2 6 0 1.142419 -1.363380 0.284596 3 6 0 1.129284 1.369315 0.302659 4 6 0 0.880325 0.699597 1.486544 5 1 0 0.472827 -1.259012 2.320190 6 1 0 0.460739 1.231595 2.336639 7 6 0 -0.755563 -0.690172 -0.828980 8 1 0 -0.472756 -1.338208 -1.647208 9 6 0 -0.761792 0.693211 -0.820116 10 1 0 -0.484866 1.354136 -1.630007 11 1 0 0.983860 2.447850 0.265565 12 1 0 1.007308 -2.442672 0.233246 13 6 0 2.080539 0.793088 -0.725547 14 1 0 1.847680 1.191710 -1.722131 15 1 0 3.091437 1.157254 -0.496062 16 6 0 2.087725 -0.764518 -0.736111 17 1 0 1.857960 -1.151743 -1.737899 18 1 0 3.102084 -1.122413 -0.512094 19 8 0 -1.768984 -1.152476 0.007223 20 8 0 -1.779660 1.135589 0.021535 21 6 0 -2.554969 -0.014027 0.329931 22 1 0 -2.789459 -0.021854 1.398044 23 1 0 -3.481652 -0.014566 -0.271085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401911 2.732786 0.000000 4 C 1.411431 2.401926 1.382782 0.000000 5 H 1.087077 2.145434 3.377791 2.167295 0.000000 6 H 2.167299 3.377791 2.145459 1.087077 2.490691 7 C 2.831513 2.301217 3.012432 3.157410 3.427797 8 H 3.464638 2.518193 3.701243 3.975410 4.079295 9 C 3.157644 3.012636 2.300850 2.831478 3.898330 10 H 3.975580 3.701169 2.518116 3.464831 4.832160 11 H 3.385370 3.814575 1.088927 2.134923 4.268895 12 H 2.134910 1.088927 3.814569 3.385370 2.458059 13 C 2.922491 2.559456 1.514639 2.518452 4.009036 14 H 3.844696 3.324580 2.155785 3.387263 4.923070 15 H 3.499427 3.280502 2.129077 3.004862 4.541666 16 C 2.518520 1.514623 2.559471 2.922609 3.491904 17 H 3.387174 2.155754 3.324241 3.844511 4.289311 18 H 3.005307 2.129100 3.280925 3.500070 3.866973 19 O 3.067588 2.932181 3.853137 3.554912 3.222869 20 O 3.555790 3.853906 2.931828 3.067876 4.011437 21 C 3.694764 3.936177 3.935492 3.694354 3.831275 22 H 3.741619 4.301061 4.300206 3.741074 3.608798 23 H 4.757001 4.848723 4.848200 4.756693 4.888891 6 7 8 9 10 6 H 0.000000 7 C 3.897913 0.000000 8 H 4.831806 1.081401 0.000000 9 C 3.427761 1.383425 2.212304 0.000000 10 H 4.079640 2.212265 2.692426 1.081403 0.000000 11 H 2.458105 3.751107 4.484938 2.702732 2.635632 12 H 4.268869 2.703201 2.635629 3.751406 4.484868 13 C 3.491851 3.202224 3.451261 2.845657 2.777431 14 H 4.289384 3.334077 3.433733 2.805615 2.340008 15 H 3.866561 4.280564 4.500660 3.894575 3.756931 16 C 4.009158 2.845776 2.777640 3.201839 3.450502 17 H 4.922844 2.805296 2.339922 3.333059 3.432186 18 H 4.542394 3.894700 3.756931 4.280292 4.499914 19 O 4.010192 1.392832 2.109939 2.259532 3.257696 20 O 3.223091 2.259546 3.257664 1.392885 2.109939 21 C 3.830528 2.244573 3.161985 2.244611 3.162049 22 H 3.607753 3.089177 4.046414 3.089173 4.046429 23 H 4.888312 2.863433 3.563594 2.863568 3.563810 11 12 13 14 15 11 H 0.000000 12 H 4.890684 0.000000 13 C 2.218839 3.541363 0.000000 14 H 2.504997 4.211704 1.098318 0.000000 15 H 2.586038 4.223144 1.098724 1.746816 0.000000 16 C 3.541353 2.218818 1.557658 2.203788 2.181345 17 H 4.211293 2.505098 2.203808 2.343528 2.897429 18 H 4.223553 2.585865 2.181343 2.897047 2.279748 19 O 4.539519 3.069770 4.375043 4.643934 5.404797 20 O 3.068977 4.540480 3.946717 4.025061 4.898567 21 C 4.311413 4.312480 4.822178 5.004805 5.825466 22 H 4.649718 4.651081 5.375002 5.719378 6.289902 23 H 5.127600 5.128432 5.638866 5.653531 6.680514 16 17 18 19 20 16 C 0.000000 17 H 1.098323 0.000000 18 H 1.098725 1.746798 0.000000 19 O 3.946804 4.024944 4.898764 0.000000 20 O 4.375054 4.643250 5.405067 2.288134 0.000000 21 C 4.822270 5.004424 5.825785 1.420556 1.420503 22 H 5.375229 5.719204 6.290479 2.062537 2.062558 23 H 5.638851 5.652979 6.680643 2.074976 2.074912 21 22 23 21 C 0.000000 22 H 1.093578 0.000000 23 H 1.104519 1.806980 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 -0.813815 0.706374 1.466472 2 6 0 -1.103203 1.366482 0.286400 3 6 0 -1.102437 -1.366304 0.287540 4 6 0 -0.813379 -0.705057 1.467067 5 1 0 -0.370728 1.246489 2.299351 6 1 0 -0.369913 -1.244202 2.300372 7 6 0 0.755790 0.691565 -0.890133 8 1 0 0.450580 1.345926 -1.695172 9 6 0 0.755748 -0.691860 -0.889823 10 1 0 0.450485 -1.346500 -1.694618 11 1 0 -0.963348 -2.445238 0.239396 12 1 0 -0.964661 2.445446 0.237362 13 6 0 -2.082671 -0.779417 -0.706862 14 1 0 -1.883006 -1.172921 -1.712642 15 1 0 -3.087602 -1.140403 -0.448025 16 6 0 -2.082815 0.778241 -0.707790 17 1 0 -1.882689 1.170607 -1.713927 18 1 0 -3.087961 1.139344 -0.449948 19 8 0 1.797062 1.144084 -0.083312 20 8 0 1.797356 -1.144050 -0.083160 21 6 0 2.587368 0.000104 0.207734 22 1 0 2.855208 0.000262 1.268004 23 1 0 3.494778 0.000154 -0.422004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533737 0.9990701 0.9274496 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537886813369 1.334853124132 2.771231175421 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537886813369 1.334853124132 2.771231175421 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537886813369 1.334853124132 2.771231175421 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537886813369 1.334853124132 2.771231175421 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084751254073 2.582277549442 0.541218478282 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.084751254073 2.582277549442 0.541218478282 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.084751254073 2.582277549442 0.541218478282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084751254073 2.582277549442 0.541218478282 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083303940781 -2.581939827542 0.543371492018 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.083303940781 -2.581939827542 0.543371492018 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.083303940781 -2.581939827542 0.543371492018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083303940781 -2.581939827542 0.543371492018 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537063942570 -1.332364685991 2.772355682580 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537063942570 -1.332364685991 2.772355682580 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537063942570 -1.332364685991 2.772355682580 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537063942570 -1.332364685991 2.772355682580 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.700573934378 2.355523339192 4.345143640072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.700573934378 2.355523339192 4.345143640072 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.699034529737 -2.351200748215 4.347073783139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.699034529737 -2.351200748215 4.347073783139 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428235713103 1.306868290382 -1.682108138826 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.428235713103 1.306868290382 -1.682108138826 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.428235713103 1.306868290382 -1.682108138826 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428235713103 1.306868290382 -1.682108138826 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851473276150 2.543431989874 -3.203410757699 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851473276150 2.543431989874 -3.203410757699 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428156843033 -1.307426698037 -1.681522534368 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.428156843033 -1.307426698037 -1.681522534368 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.428156843033 -1.307426698037 -1.681522534368 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428156843033 -1.307426698037 -1.681522534368 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851293765033 -2.544516369074 -3.202363656453 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851293765033 -2.544516369074 -3.202363656453 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.820464520470 -4.620829550760 0.452391981786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.820464520470 -4.620829550760 0.452391981786 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.822945680894 4.621223519895 0.448548758261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.822945680894 4.621223519895 0.448548758261 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.935678054694 -1.472885069019 -1.335776270850 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.935678054694 -1.472885069019 -1.335776270850 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.935678054694 -1.472885069019 -1.335776270850 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.935678054694 -1.472885069019 -1.335776270850 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.558366185974 -2.216499089086 -3.236423594216 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.558366185974 -2.216499089086 -3.236423594216 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.834722272120 -2.155048572848 -0.846643836186 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.834722272120 -2.155048572848 -0.846643836186 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935950395044 1.470661907503 -1.337529226090 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.935950395044 1.470661907503 -1.337529226090 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.935950395044 1.470661907503 -1.337529226090 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935950395044 1.470661907503 -1.337529226090 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.557766300606 2.212127179757 -3.238853338984 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.557766300606 2.212127179757 -3.238853338984 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.835400902473 2.153048331802 -0.850278582312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.835400902473 2.153048331802 -0.850278582312 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.395954472863 2.162004732146 -0.157437387585 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.395954472863 2.162004732146 -0.157437387585 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.395954472863 2.162004732146 -0.157437387585 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.395954472863 2.162004732146 -0.157437387585 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396511130690 -2.161941973852 -0.157149780034 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396511130690 -2.161941973852 -0.157149780034 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396511130690 -2.161941973852 -0.157149780034 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396511130690 -2.161941973852 -0.157149780034 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889416443314 0.000197373588 0.392559887043 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889416443314 0.000197373588 0.392559887043 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889416443314 0.000197373588 0.392559887043 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889416443314 0.000197373588 0.392559887043 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.395561737884 0.000494856341 2.396181079066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.395561737884 0.000494856341 2.396181079066 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.604173125648 0.000291260021 -0.797471406786 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.604173125648 0.000291260021 -0.797471406786 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1453813136 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\ENDO\TS_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23678 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14565 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17166 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21249 0.24290 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37583 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48731 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54681 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74714 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81305 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85910 0.86660 0.88228 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90401 0.91951 Alpha virt. eigenvalues -- 0.95054 0.96228 0.97336 0.98562 1.01138 Alpha virt. eigenvalues -- 1.05343 1.07607 1.12046 1.12966 1.14032 Alpha virt. eigenvalues -- 1.14809 1.19962 1.20298 1.25151 1.28996 Alpha virt. eigenvalues -- 1.31436 1.32932 1.39993 1.41504 1.44141 Alpha virt. eigenvalues -- 1.46299 1.48673 1.53314 1.56379 1.58415 Alpha virt. eigenvalues -- 1.62902 1.64399 1.67991 1.73240 1.74686 Alpha virt. eigenvalues -- 1.75981 1.79213 1.85800 1.87091 1.89378 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96312 1.98887 Alpha virt. eigenvalues -- 2.01312 2.01546 2.02324 2.05921 2.07781 Alpha virt. eigenvalues -- 2.09882 2.11358 2.18128 2.18378 2.23782 Alpha virt. eigenvalues -- 2.26188 2.27815 2.27960 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44859 2.45988 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55044 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70149 2.75472 Alpha virt. eigenvalues -- 2.76764 2.80344 2.88864 2.89671 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01193 4.12428 4.12773 Alpha virt. eigenvalues -- 4.22314 4.28834 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28602 -10.23738 -10.23678 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00015 -0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00021 -0.00033 3 2PX 0.00007 0.00000 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00084 0.00048 0.00056 0.00021 0.00042 7 3PX -0.00009 0.00003 0.00004 0.00015 0.00041 8 3PY 0.00025 -0.00014 0.00012 -0.00017 -0.00110 9 3PZ 0.00031 -0.00011 -0.00013 -0.00011 0.00054 10 4XX 0.00009 -0.00001 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00000 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 -0.00025 17 2S -0.00014 -0.00001 0.00008 -0.00039 -0.00093 18 2PX 0.00005 0.00002 0.00004 -0.00006 -0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 21 3S 0.00104 -0.00005 -0.00054 0.00141 0.00418 22 3PX -0.00011 -0.00009 -0.00018 0.00077 0.00117 23 3PY -0.00042 0.00005 0.00037 -0.00027 -0.00133 24 3PZ -0.00028 -0.00014 -0.00029 -0.00005 0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 29 4XZ 0.00001 -0.00001 -0.00002 -0.00008 -0.00009 30 4YZ 0.00002 0.00001 0.00002 0.00000 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 32 2S 0.00003 -0.00013 0.00008 -0.00040 0.00093 33 2PX 0.00000 0.00005 0.00004 -0.00006 0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00039 0.00096 -0.00054 0.00145 -0.00417 37 3PX -0.00005 -0.00014 -0.00018 0.00078 -0.00116 38 3PY -0.00018 0.00038 -0.00038 0.00028 -0.00133 39 3PZ -0.00004 -0.00032 -0.00029 -0.00005 -0.00027 40 4XX -0.00001 0.00003 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00009 0.00009 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S -0.00001 0.00002 -0.00001 -0.00016 0.00014 47 2S -0.00006 0.00006 -0.00003 -0.00021 0.00032 48 2PX -0.00002 0.00007 -0.00004 -0.00009 0.00005 49 2PY 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 51 3S 0.00073 -0.00063 0.00056 0.00021 -0.00042 52 3PX 0.00006 -0.00008 0.00004 0.00015 -0.00041 53 3PY 0.00022 -0.00019 -0.00012 0.00018 -0.00110 54 3PZ -0.00021 0.00026 -0.00013 -0.00010 -0.00054 55 4XX -0.00004 0.00008 -0.00003 -0.00015 0.00015 56 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 57 4ZZ -0.00001 0.00003 0.00000 -0.00014 0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 59 4XZ 0.00000 -0.00002 0.00002 -0.00003 0.00002 60 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00005 -0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 -0.00013 63 6 H 1S -0.00002 0.00004 -0.00003 0.00005 0.00002 64 2S 0.00003 -0.00005 -0.00005 -0.00014 0.00013 65 7 C 1S 0.00001 -0.00001 -0.00012 0.69879 0.70560 66 2S 0.00027 0.00011 -0.00037 0.03444 0.03578 67 2PX 0.00026 -0.00001 0.00006 0.00042 0.00033 68 2PY 0.00014 0.00005 0.00013 0.00028 -0.00006 69 2PZ 0.00022 0.00001 0.00003 0.00052 0.00061 70 3S -0.00209 -0.00013 0.00100 -0.00718 -0.01894 71 3PX -0.00109 0.00031 0.00084 0.00005 0.00002 72 3PY -0.00067 -0.00013 -0.00051 -0.00057 0.00447 73 3PZ -0.00100 0.00026 0.00071 -0.00059 -0.00249 74 4XX 0.00010 -0.00001 0.00012 -0.00635 -0.00614 75 4YY 0.00011 -0.00009 -0.00003 -0.00640 -0.00593 76 4ZZ 0.00005 -0.00004 -0.00006 -0.00632 -0.00610 77 4XY 0.00007 0.00004 -0.00004 0.00009 -0.00004 78 4XZ 0.00007 0.00000 0.00017 0.00019 0.00020 79 4YZ 0.00006 0.00004 0.00001 -0.00008 -0.00001 80 8 H 1S 0.00008 0.00008 0.00006 -0.00027 -0.00008 81 2S -0.00001 0.00010 0.00031 0.00162 0.00089 82 9 C 1S -0.00001 0.00000 -0.00012 0.70526 -0.69913 83 2S 0.00002 0.00029 -0.00037 0.03476 -0.03546 84 2PX -0.00009 0.00024 0.00006 0.00042 -0.00032 85 2PY 0.00000 -0.00015 -0.00013 -0.00028 -0.00007 86 2PZ -0.00006 0.00022 0.00003 0.00052 -0.00061 87 3S 0.00057 -0.00201 0.00100 -0.00736 0.01887 88 3PX 0.00065 -0.00092 0.00084 0.00005 -0.00001 89 3PY -0.00010 0.00067 0.00051 0.00053 0.00447 90 3PZ 0.00058 -0.00086 0.00071 -0.00061 0.00249 91 4XX -0.00004 0.00009 0.00012 -0.00641 0.00608 92 4YY -0.00012 0.00007 -0.00003 -0.00645 0.00587 93 4ZZ -0.00005 0.00004 -0.00006 -0.00637 0.00604 94 4XY -0.00001 -0.00007 0.00004 -0.00009 -0.00004 95 4XZ -0.00003 0.00007 0.00017 0.00020 -0.00020 96 4YZ -0.00002 -0.00007 -0.00001 0.00008 -0.00001 97 10 H 1S 0.00005 0.00010 0.00006 -0.00027 0.00008 98 2S 0.00010 0.00002 0.00031 0.00163 -0.00088 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S -0.00003 0.00006 -0.00012 -0.00011 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S 0.00007 0.00000 -0.00012 -0.00010 -0.00006 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 104 2S -0.00005 0.00012 -0.00005 -0.00009 0.00007 105 2PX -0.00002 0.00000 -0.00004 -0.00013 0.00014 106 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 107 2PZ 0.00000 -0.00002 0.00000 0.00005 0.00002 108 3S 0.00040 -0.00088 0.00003 0.00020 0.00052 109 3PX 0.00023 -0.00041 0.00022 0.00031 -0.00031 110 3PY 0.00017 -0.00003 0.00017 -0.00004 0.00019 111 3PZ 0.00004 -0.00017 0.00006 -0.00029 0.00051 112 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 113 4YY 0.00000 0.00003 -0.00003 -0.00005 0.00004 114 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 115 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 116 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 117 4YZ 0.00000 0.00000 0.00002 -0.00002 0.00005 118 14 H 1S -0.00003 0.00006 -0.00002 -0.00003 0.00004 119 2S 0.00001 -0.00002 0.00007 -0.00037 0.00027 120 15 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 121 2S 0.00007 -0.00007 0.00011 0.00032 -0.00036 122 16 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 123 2S 0.00013 -0.00001 -0.00005 -0.00009 -0.00007 124 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 125 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 126 2PZ -0.00002 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146 3S 0.01302 0.00194 0.00094 -0.00010 0.00324 147 3PX -0.00031 0.00001 0.00058 -0.00043 -0.00052 148 3PY -0.00036 -0.00015 0.00045 0.00072 -0.00023 149 3PZ -0.00021 0.00005 0.00039 0.00015 -0.00001 150 4XX -0.00810 -0.00137 -0.00014 -0.00014 -0.00034 151 4YY -0.00816 -0.00142 -0.00049 -0.00001 -0.00036 152 4ZZ -0.00809 -0.00132 0.00005 -0.00005 -0.00033 153 4XY 0.00003 0.00000 0.00025 -0.00004 -0.00016 154 4XZ -0.00002 -0.00002 -0.00017 -0.00030 -0.00037 155 4YZ -0.00001 0.00000 0.00004 -0.00014 -0.00014 156 20 O 1S -0.16588 0.97875 -0.00006 -0.00003 0.00013 157 2S -0.00423 0.02540 0.00005 0.00011 0.00031 158 2PX 0.00003 -0.00012 -0.00010 0.00010 -0.00007 159 2PY -0.00017 0.00086 0.00000 0.00004 0.00003 160 2PZ 0.00005 -0.00031 -0.00005 0.00003 -0.00003 161 3S -0.00246 0.01293 0.00094 -0.00007 -0.00324 162 3PX 0.00011 -0.00029 0.00058 -0.00043 0.00052 163 3PY 0.00002 0.00039 -0.00045 -0.00072 -0.00023 164 3PZ 0.00012 -0.00018 0.00039 0.00015 0.00001 165 4XX 0.00138 -0.00810 -0.00014 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0.30638 188 23 H 1S 0.54065 189 2S 0.33332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863689 0.567577 -0.040451 0.513846 0.366953 -0.050071 2 C 0.567577 4.996709 -0.023076 -0.040452 -0.049076 0.005863 3 C -0.040451 -0.023076 4.996785 0.567525 0.005863 -0.049078 4 C 0.513846 -0.040452 0.567525 4.863817 -0.050073 0.366956 5 H 0.366953 -0.049076 0.005863 -0.050073 0.612041 -0.007056 6 H -0.050071 0.005863 -0.049078 0.366956 -0.007056 0.612040 7 C -0.014269 0.108679 -0.005101 -0.027149 0.000047 0.000247 8 H -0.000243 -0.025380 0.001566 0.001156 -0.000105 0.000012 9 C -0.027128 -0.005099 0.108705 -0.014283 0.000247 0.000047 10 H 0.001155 0.001566 -0.025390 -0.000240 0.000012 -0.000105 11 H 0.007059 0.000197 0.361729 -0.038391 -0.000146 -0.007911 12 H -0.038390 0.361727 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030112 -0.035096 0.371217 -0.024795 -0.000116 0.005621 14 H 0.000899 0.001631 -0.037705 0.003491 0.000016 -0.000185 15 H 0.001829 0.002203 -0.034290 -0.005810 -0.000002 -0.000064 16 C -0.024797 0.371255 -0.035086 -0.030123 0.005622 -0.000116 17 H 0.003488 -0.037714 0.001627 0.000900 -0.000185 0.000016 18 H -0.005802 -0.034289 0.002208 0.001825 -0.000064 -0.000002 19 O 0.001627 -0.020438 -0.000065 0.002500 0.000454 -0.000013 20 O 0.002489 -0.000062 -0.020453 0.001623 -0.000013 0.000454 21 C 0.002092 0.001061 0.001062 0.002095 0.000109 0.000109 22 H -0.000027 0.000223 0.000224 -0.000027 0.000088 0.000088 23 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 7 8 9 10 11 12 1 C -0.014269 -0.000243 -0.027128 0.001155 0.007059 -0.038390 2 C 0.108679 -0.025380 -0.005099 0.001566 0.000197 0.361727 3 C -0.005101 0.001566 0.108705 -0.025390 0.361729 0.000197 4 C -0.027149 0.001156 -0.014283 -0.000240 -0.038391 0.007059 5 H 0.000047 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007911 -0.000146 7 C 4.925785 0.363418 0.511380 -0.045541 0.000945 -0.008921 8 H 0.363418 0.566930 -0.045553 -0.000242 -0.000045 0.000008 9 C 0.511380 -0.045553 4.925801 0.363404 -0.008930 0.000944 10 H -0.045541 -0.000242 0.363404 0.566948 0.000006 -0.000045 11 H 0.000945 -0.000045 -0.008930 0.000006 0.610151 -0.000003 12 H -0.008921 0.000008 0.000944 -0.000045 -0.000003 0.610165 13 C -0.008680 0.000178 -0.016347 -0.002061 -0.053189 0.005215 14 H 0.000464 -0.000510 -0.005287 0.007910 -0.001213 -0.000165 15 H 0.000388 0.000014 0.002107 -0.000275 -0.000541 -0.000109 16 C -0.016316 -0.002070 -0.008675 0.000176 0.005215 -0.053194 17 H -0.005292 0.007914 0.000464 -0.000511 -0.000165 -0.001209 18 H 0.002106 -0.000275 0.000388 0.000014 -0.000109 -0.000544 19 O 0.232656 -0.034862 -0.040890 0.002096 -0.000014 0.000694 20 O -0.040896 0.002094 0.232662 -0.034865 0.000695 -0.000014 21 C -0.062505 0.005511 -0.062511 0.005511 -0.000074 -0.000074 22 H 0.005087 -0.000316 0.005080 -0.000316 0.000003 0.000003 23 H 0.005051 0.000720 0.005056 0.000720 0.000000 0.000000 13 14 15 16 17 18 1 C -0.030112 0.000899 0.001829 -0.024797 0.003488 -0.005802 2 C -0.035096 0.001631 0.002203 0.371255 -0.037714 -0.034289 3 C 0.371217 -0.037705 -0.034290 -0.035086 0.001627 0.002208 4 C -0.024795 0.003491 -0.005810 -0.030123 0.000900 0.001825 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005621 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008680 0.000464 0.000388 -0.016316 -0.005292 0.002106 8 H 0.000178 -0.000510 0.000014 -0.002070 0.007914 -0.000275 9 C -0.016347 -0.005287 0.002107 -0.008675 0.000464 0.000388 10 H -0.002061 0.007910 -0.000275 0.000176 -0.000511 0.000014 11 H -0.053189 -0.001213 -0.000541 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053194 -0.001209 -0.000544 13 C 5.075102 0.356918 0.368637 0.329150 -0.028742 -0.035156 14 H 0.356918 0.625233 -0.043445 -0.028747 -0.011487 0.004710 15 H 0.368637 -0.043445 0.601473 -0.035154 0.004713 -0.010679 16 C 0.329150 -0.028747 -0.035154 5.075071 0.356905 0.368640 17 H -0.028742 -0.011487 0.004713 0.356905 0.625266 -0.043454 18 H -0.035156 0.004710 -0.010679 0.368640 -0.043454 0.601483 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000142 -0.000024 20 O 0.000368 0.000142 -0.000024 0.000171 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 23 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 19 20 21 22 23 1 C 0.001627 0.002489 0.002092 -0.000027 0.000173 2 C -0.020438 -0.000062 0.001061 0.000223 -0.000104 3 C -0.000065 -0.020453 0.001062 0.000224 -0.000104 4 C 0.002500 0.001623 0.002095 -0.000027 0.000173 5 H 0.000454 -0.000013 0.000109 0.000088 0.000002 6 H -0.000013 0.000454 0.000109 0.000088 0.000002 7 C 0.232656 -0.040896 -0.062505 0.005087 0.005051 8 H -0.034862 0.002094 0.005511 -0.000316 0.000720 9 C -0.040890 0.232662 -0.062511 0.005080 0.005056 10 H 0.002096 -0.034865 0.005511 -0.000316 0.000720 11 H -0.000014 0.000695 -0.000074 0.000003 0.000000 12 H 0.000694 -0.000014 -0.000074 0.000003 0.000000 13 C 0.000172 0.000368 0.000003 -0.000003 0.000003 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000171 0.000003 -0.000003 0.000003 17 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198834 -0.046004 0.265655 -0.034090 -0.050453 20 O -0.046004 8.198880 0.265674 -0.034090 -0.050471 21 C 0.265655 0.265674 4.653376 0.370044 0.344935 22 H -0.034090 -0.034090 0.370044 0.603120 -0.067659 23 H -0.050453 -0.050471 0.344935 -0.067659 0.685925 Mulliken charges: 1 1 C -0.101585 2 C -0.147904 3 C -0.147910 4 C -0.101621 5 H 0.123295 6 H 0.123293 7 C 0.078418 8 H 0.160078 9 C 0.078417 10 H 0.160072 11 H 0.124730 12 H 0.124714 13 C -0.278287 14 H 0.127346 15 H 0.149028 16 C -0.278298 17 H 0.127341 18 H 0.149021 19 O -0.478337 20 O -0.478357 21 C 0.207943 22 H 0.152573 23 H 0.126029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021711 2 C -0.023189 3 C -0.023179 4 C 0.021672 7 C 0.238496 9 C 0.238489 13 C -0.001913 16 C -0.001936 19 O -0.478337 20 O -0.478357 21 C 0.486544 APT charges: 1 1 C -0.067982 2 C 0.096350 3 C 0.096402 4 C -0.068139 5 H 0.007982 6 H 0.007983 7 C 0.311551 8 H 0.010269 9 C 0.311613 10 H 0.010302 11 H -0.023337 12 H -0.023365 13 C 0.094285 14 H -0.045911 15 H -0.051923 16 C 0.094287 17 H -0.045917 18 H -0.051919 19 O -0.647128 20 O -0.647174 21 C 0.812929 22 H -0.052771 23 H -0.128387 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060000 2 C 0.072985 3 C 0.073066 4 C -0.060156 7 C 0.321820 9 C 0.321915 13 C -0.003550 16 C -0.003549 19 O -0.647128 20 O -0.647174 21 C 0.631772 Electronic spatial extent (au): = 1485.1524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= -0.0002 Z= -1.0837 Tot= 1.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5588 YY= -66.3034 ZZ= -62.1435 XY= 0.0014 XZ= 2.8253 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4431 YY= -2.3015 ZZ= 1.8584 XY= 0.0014 XZ= 2.8253 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7662 YYY= -0.0002 ZZZ= -0.9063 XYY= -4.0797 XXY= 0.0032 XXZ= 0.4515 XZZ= 11.0209 YZZ= 0.0025 YYZ= -2.8063 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8740 YYYY= -453.5235 ZZZZ= -374.8323 XXXY= 0.0150 XXXZ= 18.8546 YYYX= -0.0046 YYYZ= 0.0015 ZZZX= 10.3944 ZZZY= 0.0030 XXYY= -281.2169 XXZZ= -255.2250 YYZZ= -134.5026 XXYZ= -0.0042 YYXZ= 1.1871 ZZXY= 0.0010 N-N= 6.491453813136D+02 E-N=-2.463398344006D+03 KE= 4.958691508408D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168158 29.026274 2 O -19.168144 29.026345 3 O -10.286024 15.888300 4 O -10.237384 15.880868 5 O -10.236777 15.892190 6 O -10.185783 15.881676 7 O -10.185613 15.887768 8 O -10.184998 15.891279 9 O -10.184983 15.885140 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102108 2.290490 13 O -1.006408 2.783782 14 O -0.830582 1.393772 15 O -0.761103 1.732900 16 O -0.735993 1.473515 17 O -0.729958 1.511901 18 O -0.641460 1.871409 19 O -0.607858 1.697572 20 O -0.606735 1.504327 21 O -0.585295 1.405908 22 O -0.528809 1.344185 23 O -0.500663 1.235570 24 O -0.494692 0.988580 25 O -0.470844 1.372455 26 O -0.453100 1.129830 27 O -0.451444 1.557997 28 O -0.439876 1.455836 29 O -0.408474 1.373781 30 O -0.397516 1.222865 31 O -0.388485 1.335305 32 O -0.379536 1.737829 33 O -0.362675 1.576508 34 O -0.351206 2.031554 35 O -0.345830 1.372203 36 O -0.328522 2.080315 37 O -0.322523 1.474094 38 O -0.317248 1.376124 39 O -0.274653 1.485617 40 O -0.196482 1.364465 41 O -0.190503 1.731345 42 V -0.004619 1.485953 43 V 0.015432 1.609528 44 V 0.081000 0.915257 45 V 0.109307 1.687744 46 V 0.112675 1.183765 47 V 0.119642 0.934061 48 V 0.130579 1.027770 49 V 0.133836 1.168700 50 V 0.145650 1.769741 51 V 0.154507 1.476271 52 V 0.169646 1.340339 53 V 0.171658 1.165719 54 V 0.175189 1.480890 55 V 0.180019 1.674165 56 V 0.197236 1.279965 57 V 0.202996 1.210201 58 V 0.212494 2.247369 59 V 0.242897 1.377334 60 V 0.243187 1.426375 61 V 0.247895 1.298375 62 V 0.305769 1.659855 63 V 0.317427 1.461587 64 V 0.328672 1.784220 65 V 0.375833 2.420690 66 V 0.435524 1.974857 67 V 0.470782 1.836046 68 V 0.482677 1.849571 69 V 0.487315 1.723958 70 V 0.505729 1.943325 71 V 0.530405 2.090398 72 V 0.534085 2.107561 73 V 0.546815 2.682736 74 V 0.570174 2.010670 75 V 0.573648 2.105149 76 V 0.582504 1.893034 77 V 0.582918 2.333034 78 V 0.605969 2.037459 79 V 0.626441 1.941489 80 V 0.646682 2.544727 81 V 0.651717 2.585773 82 V 0.680283 2.396506 83 V 0.691781 2.207538 84 V 0.725476 2.419950 85 V 0.738145 2.502895 86 V 0.747135 2.102285 87 V 0.763059 2.595339 88 V 0.804858 2.689951 89 V 0.813047 2.493419 90 V 0.824725 2.636069 91 V 0.835677 2.550324 92 V 0.847805 2.543740 93 V 0.849115 2.717458 94 V 0.859095 2.467649 95 V 0.866603 2.758893 96 V 0.882280 2.477076 97 V 0.888054 2.763383 98 V 0.891082 2.716567 99 V 0.897247 2.421049 100 V 0.904015 2.640501 101 V 0.919505 2.645840 102 V 0.950541 2.581709 103 V 0.962278 2.723145 104 V 0.973364 2.502893 105 V 0.985616 2.701275 106 V 1.011377 2.627183 107 V 1.053431 2.444140 108 V 1.076075 2.863550 109 V 1.120464 2.670179 110 V 1.129659 2.448929 111 V 1.140324 2.491331 112 V 1.148086 2.912412 113 V 1.199615 2.731591 114 V 1.202980 2.410149 115 V 1.251513 2.442998 116 V 1.289960 2.613557 117 V 1.314356 3.089075 118 V 1.329315 2.513725 119 V 1.399935 2.550923 120 V 1.415045 2.593825 121 V 1.441410 2.613761 122 V 1.462991 2.614759 123 V 1.486733 2.665568 124 V 1.533139 2.751286 125 V 1.563790 2.815668 126 V 1.584153 2.784675 127 V 1.629016 2.826473 128 V 1.643993 2.794630 129 V 1.679909 2.875214 130 V 1.732401 2.883784 131 V 1.746862 2.873377 132 V 1.759810 3.108708 133 V 1.792132 3.008165 134 V 1.858000 3.081169 135 V 1.870912 3.167596 136 V 1.893778 3.375224 137 V 1.898643 3.266118 138 V 1.944178 3.272871 139 V 1.961281 3.454013 140 V 1.963125 3.439665 141 V 1.988865 3.731484 142 V 2.013117 3.677786 143 V 2.015456 3.676116 144 V 2.023242 3.500455 145 V 2.059205 3.569011 146 V 2.077813 3.498316 147 V 2.098824 3.469813 148 V 2.113576 3.535440 149 V 2.181275 3.674339 150 V 2.183777 3.631713 151 V 2.237821 3.551394 152 V 2.261885 3.625892 153 V 2.278154 3.580709 154 V 2.279601 3.533946 155 V 2.316266 3.724413 156 V 2.318609 3.591511 157 V 2.372386 3.754099 158 V 2.414589 3.847195 159 V 2.448594 3.809326 160 V 2.459882 3.794952 161 V 2.464069 3.874478 162 V 2.482322 3.840159 163 V 2.510881 4.035328 164 V 2.550439 3.953302 165 V 2.590778 4.382905 166 V 2.633656 4.414788 167 V 2.648734 4.252946 168 V 2.674126 4.230546 169 V 2.691906 4.389540 170 V 2.701490 4.314868 171 V 2.754723 4.306670 172 V 2.767645 4.287726 173 V 2.803443 4.638443 174 V 2.888641 4.501799 175 V 2.896706 4.660006 176 V 2.943393 4.756891 177 V 3.132746 4.935615 178 V 3.137582 4.878435 179 V 4.011926 10.923979 180 V 4.124283 10.774058 181 V 4.127730 10.127373 182 V 4.223136 10.317972 183 V 4.288339 10.231792 184 V 4.360756 10.435583 185 V 4.379905 10.329644 186 V 4.448624 10.394557 187 V 4.509008 10.502721 188 V 4.603260 10.567498 189 V 4.870948 11.529630 Total kinetic energy from orbitals= 4.958691508408D+02 Exact polarizability: 113.355 -0.004 96.188 -1.769 -0.001 95.222 Approx polarizability: 162.478 -0.015 176.003 -16.892 -0.008 166.130 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 --- -520.9700 -6.2296 -4.5663 -4.3343 -0.0005 0.0007 Low frequencies --- 0.0007 65.9012 110.9501 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1864613 6.7597255 5.4679726 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 -- -520.9700 65.8907 110.9494 Red. masses -- 7.0576 3.4203 2.2861 Frc consts -- 1.1286 0.0087 0.0166 IR Inten -- 0.5120 0.3406 1.2915 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 16 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 17 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 18 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 23 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8374 162.6284 167.5441 Red. masses -- 4.4024 2.6030 4.6635 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0364 1.0793 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 0.00 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 16 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 17 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 18 1 0.20 0.18 -0.12 -0.10 -0.18 0.39 -0.05 0.00 0.14 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 23 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.25 7 8 9 A A A Frequencies -- 232.5730 264.5693 391.1378 Red. masses -- 4.1732 4.1079 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0752 0.7800 3.5624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 8 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 16 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 17 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 18 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.12 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 23 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.5212 549.2903 582.5827 Red. masses -- 3.2832 5.4809 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0249 0.0082 1.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.03 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 16 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 17 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 18 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 23 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 597.3782 700.9903 744.6271 Red. masses -- 5.4917 1.1696 6.5820 Frc consts -- 1.1547 0.3386 2.1502 IR Inten -- 2.4058 19.8411 1.5292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.07 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 17 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 18 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.02 0.06 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 23 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 781.1944 817.5857 818.3550 Red. masses -- 1.1467 1.6026 1.5536 Frc consts -- 0.4123 0.6312 0.6130 IR Inten -- 15.4396 0.9758 26.6114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 0.38 -0.18 -0.34 0.00 -0.02 0.04 -0.40 0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 0.38 0.18 -0.33 0.00 -0.02 -0.04 0.40 0.20 -0.48 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 16 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 17 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 18 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.03 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 23 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 19 20 21 A A A Frequencies -- 837.6031 849.3855 866.8416 Red. masses -- 1.9909 1.6200 3.8488 Frc consts -- 0.8229 0.6886 1.7040 IR Inten -- 0.6364 1.7934 11.9598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 6 1 -0.09 -0.02 -0.04 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 16 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 17 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 18 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8612 961.4487 961.7312 Red. masses -- 2.1422 1.2951 1.7610 Frc consts -- 1.0819 0.7053 0.9597 IR Inten -- 0.6563 0.1792 0.7952 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.13 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.02 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.01 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 5 1 -0.10 -0.23 0.24 -0.30 0.09 0.13 0.54 -0.12 -0.32 6 1 0.10 -0.23 -0.24 -0.32 -0.10 0.14 -0.52 -0.12 0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 8 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 0.00 0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.08 0.16 -0.12 -0.04 -0.01 -0.01 11 1 -0.26 0.11 -0.08 0.40 0.09 -0.36 0.03 0.11 -0.10 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.06 0.11 0.12 13 6 0.10 -0.04 0.11 0.02 0.03 0.01 -0.07 -0.04 -0.01 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 15 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.08 -0.11 16 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 17 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 18 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 972.1032 1008.1347 1016.8641 Red. masses -- 3.5433 1.7773 5.8235 Frc consts -- 1.9728 1.0642 3.5478 IR Inten -- 62.0184 6.3565 2.3110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 6 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 13 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 15 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 16 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 18 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 23 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 28 29 30 A A A Frequencies -- 1024.9479 1051.8567 1072.3290 Red. masses -- 2.8533 2.0157 1.8901 Frc consts -- 1.7660 1.3140 1.2805 IR Inten -- 4.6134 5.3954 82.5373 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 16 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 17 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 18 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 23 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 31 32 33 A A A Frequencies -- 1080.2168 1111.3770 1163.9521 Red. masses -- 3.0198 1.7461 1.5057 Frc consts -- 2.0761 1.2707 1.2019 IR Inten -- 1.4122 4.7847 9.4278 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 8 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 10 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 12 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 17 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 18 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 23 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6568 1191.3212 1198.8565 Red. masses -- 1.1789 1.1627 1.9787 Frc consts -- 0.9797 0.9723 1.6755 IR Inten -- 65.2489 0.0075 235.8327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.12 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 15 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 18 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 23 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 37 38 39 A A A Frequencies -- 1212.5408 1233.9271 1290.5965 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3206 4.8128 3.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 9 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.01 -0.03 17 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 40 41 42 A A A Frequencies -- 1305.0063 1324.0144 1370.2922 Red. masses -- 1.2559 1.9314 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5264 9.8677 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 15 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 16 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 17 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 18 1 0.02 0.07 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1379 1459.6552 1461.2139 Red. masses -- 1.5824 1.3464 2.8434 Frc consts -- 1.8408 1.6901 3.5769 IR Inten -- 2.7885 5.4415 58.8046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.11 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 -0.04 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.18 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.11 0.15 -0.05 -0.41 0.16 -0.17 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 16 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 18 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 -0.01 0.03 23 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 -0.01 -0.07 46 47 48 A A A Frequencies -- 1483.5631 1518.1606 1539.0020 Red. masses -- 1.8469 1.0984 1.2158 Frc consts -- 2.3949 1.4916 1.6967 IR Inten -- 9.6954 0.8049 9.8824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 17 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 18 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 23 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 1568.9630 1573.4833 1613.1303 Red. masses -- 2.7084 1.2313 3.8023 Frc consts -- 3.9282 1.7961 5.8295 IR Inten -- 18.5815 1.2483 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.22 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 5 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 16 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 17 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 18 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.38 0.00 0.12 -0.67 0.00 0.19 0.00 0.00 0.00 23 1 -0.23 0.00 -0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7939 3016.4972 3032.3251 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5610 5.6902 5.7451 IR Inten -- 203.7048 36.2155 76.4790 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 14 1 0.00 0.00 -0.01 -0.09 0.13 0.36 -0.10 0.15 0.41 15 1 -0.01 0.00 0.00 0.53 0.18 -0.15 0.50 0.17 -0.15 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 17 1 0.00 0.00 -0.01 0.09 0.13 -0.36 -0.10 -0.16 0.43 18 1 -0.01 0.00 0.00 -0.53 0.18 0.15 0.48 -0.16 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3033.4162 3058.2822 3111.3759 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2500 IR Inten -- 3.7499 54.7760 40.9742 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 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 15 1 -0.35 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 16 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 0.11 0.20 -0.53 -0.10 -0.19 0.49 0.00 0.00 0.00 18 1 0.37 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3540 3163.3314 3182.8059 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0074 2.4063 29.6861 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.10 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 12 1 0.08 0.62 -0.03 -0.09 -0.67 0.03 0.04 0.31 -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 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3198.6389 3240.2466 3259.6259 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7381 6.9028 IR Inten -- 25.2863 0.3584 8.2267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 923.909841806.420961945.91830 X 0.99964 0.00001 0.02685 Y -0.00001 1.00000 0.00001 Z -0.02685 -0.00001 0.99964 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 0.04795 0.04451 Rotational constants (GHZ): 1.95337 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507883.7 (Joules/Mol) 121.38711 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.80 159.63 189.68 233.99 241.06 (Kelvin) 334.62 380.66 562.76 758.98 790.31 838.21 859.49 1008.57 1071.35 1123.96 1176.32 1177.43 1205.12 1222.07 1247.19 1332.11 1383.31 1383.71 1398.64 1450.48 1463.04 1474.67 1513.39 1542.84 1554.19 1599.02 1674.67 1708.77 1714.04 1724.88 1744.57 1775.34 1856.88 1877.61 1904.96 1971.54 2021.68 2100.12 2102.36 2134.51 2184.29 2214.28 2257.38 2263.89 2320.93 4268.55 4340.06 4362.83 4364.40 4400.18 4476.57 4547.04 4551.32 4579.34 4602.12 4661.99 4689.87 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158435 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287656 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.637 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.105 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.252 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133380D-72 -72.874910 -167.800682 Total V=0 0.126578D+17 16.102357 37.077047 Vib (Bot) 0.280464D-86 -86.552122 -199.293627 Vib (Bot) 1 0.313177D+01 0.495790 1.141598 Vib (Bot) 2 0.184562D+01 0.266142 0.612814 Vib (Bot) 3 0.154562D+01 0.189104 0.435427 Vib (Bot) 4 0.124210D+01 0.094157 0.216805 Vib (Bot) 5 0.120378D+01 0.080548 0.185468 Vib (Bot) 6 0.845909D+00 -0.072676 -0.167343 Vib (Bot) 7 0.732482D+00 -0.135203 -0.311317 Vib (Bot) 8 0.458623D+00 -0.338544 -0.779526 Vib (Bot) 9 0.303870D+00 -0.517312 -1.191155 Vib (Bot) 10 0.285895D+00 -0.543793 -1.252130 Vib (Bot) 11 0.260886D+00 -0.583549 -1.343671 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.266161D+03 2.425144 5.584101 Vib (V=0) 1 0.367143D+01 0.564835 1.300581 Vib (V=0) 2 0.241215D+01 0.382404 0.880517 Vib (V=0) 3 0.212448D+01 0.327254 0.753529 Vib (V=0) 4 0.183896D+01 0.264572 0.609201 Vib (V=0) 5 0.180349D+01 0.256114 0.589724 Vib (V=0) 6 0.148263D+01 0.171033 0.393818 Vib (V=0) 7 0.138686D+01 0.142034 0.327046 Vib (V=0) 8 0.117848D+01 0.071322 0.164226 Vib (V=0) 9 0.108510D+01 0.035468 0.081668 Vib (V=0) 10 0.107597D+01 0.031798 0.073218 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645109D+06 5.809633 13.377174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003004 -0.000000016 -0.000001947 2 6 -0.000004384 0.000001770 0.000000502 3 6 -0.000000306 -0.000001766 -0.000006455 4 6 0.000000407 -0.000000040 -0.000000768 5 1 0.000000679 -0.000000103 0.000000033 6 1 0.000000936 0.000000302 0.000000538 7 6 0.000011345 0.000019017 0.000004800 8 1 -0.000000907 -0.000001878 0.000002193 9 6 -0.000018807 -0.000025159 0.000009841 10 1 -0.000005527 0.000002115 -0.000000199 11 1 -0.000000831 -0.000000433 0.000000614 12 1 -0.000001363 -0.000000322 -0.000000226 13 6 0.000000178 0.000000955 0.000000949 14 1 -0.000000631 0.000000591 -0.000000766 15 1 -0.000000060 0.000000209 -0.000002185 16 6 0.000001223 0.000000413 -0.000001637 17 1 -0.000000725 -0.000000315 -0.000000766 18 1 -0.000000321 0.000000021 -0.000001722 19 8 -0.000007160 0.000010953 -0.000000162 20 8 0.000024081 0.000009452 0.000005197 21 6 0.000001630 -0.000015262 -0.000010701 22 1 0.000002488 0.000002167 -0.000000939 23 1 -0.000004949 -0.000002671 0.000003807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025159 RMS 0.000006615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015597 RMS 0.000002649 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 --- -0.03049 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11816 Eigenvalues --- 0.11895 0.13269 0.14273 0.18201 0.19474 Eigenvalues --- 0.24539 0.25586 0.26775 0.27963 0.28374 Eigenvalues --- 0.31355 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33662 0.34738 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37098 0.37100 0.40584 Eigenvalues --- 0.42542 0.43447 0.44314 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 -0.56953 -0.56937 -0.17311 0.17302 0.15254 D67 D33 D3 D46 D20 1 -0.15250 -0.12041 0.12038 0.11464 -0.11462 Angle between quadratic step and forces= 79.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029195 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34867 0.00000 0.00000 -0.00036 -0.00036 4.34831 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61308 0.00000 0.00000 -0.00002 -0.00002 2.61306 R8 4.34798 0.00000 0.00000 0.00036 0.00036 4.34833 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61430 -0.00002 0.00000 -0.00005 -0.00005 2.61425 R14 2.63207 0.00000 0.00000 0.00005 0.00005 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63217 -0.00001 0.00000 -0.00005 -0.00005 2.63212 R17 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68446 -0.00001 0.00000 -0.00007 -0.00007 2.68440 R23 2.68436 0.00001 0.00000 0.00004 0.00004 2.68440 R24 2.06656 0.00000 0.00000 -0.00002 -0.00002 2.06655 R25 2.08724 0.00000 0.00000 0.00002 0.00002 2.08725 A1 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69839 0.00000 0.00000 0.00010 0.00010 1.69849 A5 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10613 0.00000 0.00000 -0.00006 -0.00006 2.10607 A7 1.73635 0.00000 0.00000 -0.00009 -0.00009 1.73626 A8 1.64384 0.00000 0.00000 0.00009 0.00009 1.64394 A9 2.02367 0.00000 0.00000 0.00002 0.00002 2.02368 A10 1.69864 0.00000 0.00000 -0.00015 -0.00015 1.69849 A11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 2.10600 0.00000 0.00000 0.00007 0.00007 2.10607 A13 1.73621 0.00000 0.00000 0.00005 0.00005 1.73626 A14 1.64399 0.00000 0.00000 -0.00006 -0.00006 1.64393 A15 2.02368 0.00000 0.00000 0.00001 0.00001 2.02368 A16 2.06892 0.00000 0.00000 0.00002 0.00002 2.06894 A17 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A18 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A19 1.54593 0.00000 0.00000 0.00012 0.00012 1.54605 A20 1.86831 0.00000 0.00000 0.00007 0.00007 1.86838 A21 1.78491 0.00000 0.00000 -0.00008 -0.00008 1.78483 A22 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A23 2.03268 0.00000 0.00000 -0.00004 -0.00004 2.03264 A24 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A25 1.86844 0.00000 0.00000 -0.00006 -0.00006 1.86838 A26 1.54619 0.00000 0.00000 -0.00014 -0.00014 1.54605 A27 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A28 2.22082 0.00000 0.00000 0.00007 0.00007 2.22089 A29 1.90154 0.00001 0.00000 0.00001 0.00001 1.90156 A30 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A31 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92274 A32 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A35 1.93665 0.00000 0.00000 0.00001 0.00001 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A39 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A40 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A43 1.84726 0.00000 0.00000 -0.00005 -0.00005 1.84721 A44 1.84731 -0.00001 0.00000 -0.00010 -0.00010 1.84721 A45 1.87264 0.00000 0.00000 -0.00003 -0.00003 1.87260 A46 1.91217 0.00000 0.00000 0.00003 0.00003 1.91220 A47 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A48 1.91227 0.00000 0.00000 -0.00007 -0.00007 1.91220 A49 1.91791 0.00001 0.00000 0.00004 0.00004 1.91795 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -1.15227 0.00000 0.00000 -0.00008 -0.00008 -1.15235 D2 -2.98721 0.00000 0.00000 -0.00003 -0.00003 -2.98724 D3 0.58088 0.00000 0.00000 0.00009 0.00009 0.58096 D4 1.73980 0.00000 0.00000 -0.00011 -0.00011 1.73969 D5 -0.09514 0.00000 0.00000 -0.00006 -0.00006 -0.09520 D6 -2.81024 0.00000 0.00000 0.00005 0.00005 -2.81018 D7 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D8 2.89295 0.00000 0.00000 0.00003 0.00003 2.89298 D9 -2.89307 0.00000 0.00000 0.00009 0.00009 -2.89298 D10 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D11 -3.03957 0.00000 0.00000 -0.00030 -0.00030 -3.03987 D12 0.99686 0.00000 0.00000 -0.00035 -0.00035 0.99651 D13 -1.00113 0.00000 0.00000 -0.00032 -0.00032 -1.00145 D14 -0.92542 0.00000 0.00000 -0.00030 -0.00030 -0.92572 D15 3.11101 0.00000 0.00000 -0.00035 -0.00035 3.11066 D16 1.11301 0.00000 0.00000 -0.00032 -0.00032 1.11270 D17 1.12002 0.00000 0.00000 -0.00027 -0.00027 1.11975 D18 -1.12673 0.00000 0.00000 -0.00033 -0.00033 -1.12706 D19 -3.12473 0.00000 0.00000 -0.00029 -0.00029 -3.12502 D20 -0.55009 0.00000 0.00000 -0.00039 -0.00039 -0.55048 D21 -2.72504 0.00000 0.00000 -0.00039 -0.00039 -2.72543 D22 1.55849 0.00000 0.00000 -0.00041 -0.00041 1.55808 D23 1.21365 0.00000 0.00000 -0.00022 -0.00022 1.21342 D24 -0.96130 0.00000 0.00000 -0.00022 -0.00022 -0.96153 D25 -2.96096 0.00000 0.00000 -0.00024 -0.00024 -2.96120 D26 3.00562 0.00000 0.00000 -0.00028 -0.00028 3.00534 D27 0.83067 0.00000 0.00000 -0.00028 -0.00028 0.83039 D28 -1.16899 0.00000 0.00000 -0.00029 -0.00029 -1.16928 D29 1.15240 0.00000 0.00000 -0.00006 -0.00006 1.15234 D30 -1.73967 0.00000 0.00000 -0.00003 -0.00003 -1.73970 D31 2.98733 0.00000 0.00000 -0.00009 -0.00009 2.98724 D32 0.09526 0.00000 0.00000 -0.00006 -0.00006 0.09520 D33 -0.58105 0.00000 0.00000 0.00009 0.00009 -0.58096 D34 2.81007 0.00000 0.00000 0.00012 0.00012 2.81018 D35 -0.99614 0.00000 0.00000 -0.00037 -0.00037 -0.99651 D36 3.04025 0.00000 0.00000 -0.00038 -0.00038 3.03986 D37 1.00183 0.00000 0.00000 -0.00039 -0.00039 1.00145 D38 -3.11032 0.00000 0.00000 -0.00033 -0.00033 -3.11066 D39 0.92606 0.00000 0.00000 -0.00034 -0.00034 0.92572 D40 -1.11235 0.00000 0.00000 -0.00035 -0.00035 -1.11270 D41 1.12740 0.00000 0.00000 -0.00034 -0.00034 1.12706 D42 -1.11940 0.00000 0.00000 -0.00035 -0.00035 -1.11975 D43 3.12537 0.00000 0.00000 -0.00036 -0.00036 3.12502 D44 2.72582 0.00000 0.00000 -0.00040 -0.00040 2.72542 D45 -1.55768 0.00000 0.00000 -0.00041 -0.00041 -1.55809 D46 0.55087 0.00000 0.00000 -0.00040 -0.00040 0.55047 D47 0.96172 0.00000 0.00000 -0.00020 -0.00020 0.96153 D48 2.96141 0.00000 0.00000 -0.00021 -0.00021 2.96120 D49 -1.21323 0.00000 0.00000 -0.00020 -0.00020 -1.21342 D50 -0.83016 0.00000 0.00000 -0.00023 -0.00023 -0.83039 D51 1.16953 0.00000 0.00000 -0.00025 -0.00025 1.16928 D52 -3.00511 0.00000 0.00000 -0.00023 -0.00023 -3.00534 D53 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D54 1.77264 0.00000 0.00000 0.00021 0.00021 1.77285 D55 -1.91840 0.00000 0.00000 0.00046 0.00046 -1.91794 D56 -1.77305 0.00000 0.00000 0.00020 0.00020 -1.77285 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 2.59215 0.00000 0.00000 0.00024 0.00024 2.59239 D59 1.91760 0.00000 0.00000 0.00034 0.00034 1.91794 D60 -2.59253 0.00000 0.00000 0.00014 0.00014 -2.59240 D61 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D62 2.16061 0.00000 0.00000 0.00005 0.00005 2.16065 D63 -2.47187 0.00000 0.00000 0.00013 0.00013 -2.47174 D64 0.18715 0.00000 0.00000 0.00002 0.00002 0.18717 D65 -2.16011 -0.00001 0.00000 -0.00055 -0.00055 -2.16065 D66 -0.18655 -0.00001 0.00000 -0.00062 -0.00062 -0.18717 D67 2.47213 0.00000 0.00000 -0.00039 -0.00039 2.47174 D68 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00000 D69 2.16680 0.00000 0.00000 0.00052 0.00052 2.16732 D70 -2.09785 0.00000 0.00000 0.00054 0.00054 -2.09731 D71 -2.16784 0.00000 0.00000 0.00053 0.00053 -2.16731 D72 -0.00053 0.00000 0.00000 0.00054 0.00054 0.00000 D73 2.01800 0.00000 0.00000 0.00055 0.00055 2.01855 D74 2.09678 0.00000 0.00000 0.00054 0.00054 2.09732 D75 -2.01910 0.00000 0.00000 0.00055 0.00055 -2.01854 D76 -0.00056 0.00000 0.00000 0.00057 0.00057 0.00001 D77 -0.30104 0.00000 0.00000 -0.00040 -0.00040 -0.30144 D78 -2.37571 0.00000 0.00000 -0.00032 -0.00032 -2.37604 D79 1.78361 0.00000 0.00000 -0.00036 -0.00036 1.78325 D80 0.30081 0.00000 0.00000 0.00063 0.00063 0.30144 D81 2.37543 0.00000 0.00000 0.00061 0.00061 2.37604 D82 -1.78385 0.00000 0.00000 0.00060 0.00060 -1.78325 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001201 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-9.882225D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3012 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3008 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3928 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5421 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1302 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3105 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0006 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6724 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4857 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1853 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9476 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3249 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.001 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6651 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4774 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1939 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9481 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5402 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7626 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1317 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5754 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0465 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2679 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2478 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4639 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9525 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0536 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5902 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2646 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2435 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9504 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4595 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1657 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0567 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8256 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3249 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9621 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1841 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8254 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.164 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0594 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9633 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1839 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3229 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8404 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.843 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2941 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5594 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8894 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5649 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8879 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5832 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0202 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1546 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2818 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6832 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4512 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0148 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0034 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.754 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7607 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0033 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1543 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.116 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3606 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0229 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2475 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7709 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1726 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5571 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0336 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5176 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1331 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.2949 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5368 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0787 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6507 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.2091 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5937 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9784 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0278 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6755 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1613 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.458 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2917 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.005 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0747 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1932 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.4008 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2084 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0595 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7329 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5951 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.137 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0706 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1779 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2483 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5626 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.1026 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6763 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5127 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5649 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 67.0089 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1802 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0234 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.565 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.9159 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5881 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0003 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5194 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8704 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5412 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0221 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.7935 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6279 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7229 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.7649 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.6886 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6425 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0291 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1484 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.198 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.208 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.0305 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.6231 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1367 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6858 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0323 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2482 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -136.1184 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 102.1931 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2352 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 136.1019 -DE/DX = 0.0 ! ! 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bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 9 minutes 38.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 16:38:04 2018.