Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10120. 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. 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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=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\2\endo TS opt B 3LYP.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; ----------------- endo ts opt b3lyp ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99065 1.3567 0.29092 C -2.0811 0.7712 -0.57423 C -2.08111 -0.77137 -0.57405 C -0.99056 -1.35669 0.2911 C -0.60014 -0.70388 1.45252 C -0.60017 0.70407 1.45241 H -0.13824 -1.24922 2.27025 H -0.13832 1.24955 2.27008 C 2.40401 -0.00002 0.32802 C 0.62253 -0.69966 -0.95594 C 0.62247 0.69969 -0.95586 H 2.23791 -0.00006 1.41324 H 3.44951 0.00004 -0.00468 O 1.7491 1.16426 -0.24379 O 1.74918 -1.16427 -0.24388 H 0.29516 -1.41435 -1.68663 H 0.29516 1.41439 -1.68656 H -0.83622 -2.4301 0.18915 H -0.83633 2.43009 0.18879 H -2.0185 1.15679 -1.60862 H -3.05467 1.13687 -0.18256 H -2.01869 -1.1572 -1.60835 H -3.05462 -1.13693 -0.18211 Add virtual bond connecting atoms C10 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,11) 2.142 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5426 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.1057 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.1113 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.1057 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3883 calculate D2E/DX2 analytically ! ! R12 R(4,10) 2.1422 calculate D2E/DX2 analytically ! ! R13 R(4,18) 1.0892 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.408 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.086 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.086 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(9,15) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(10,15) 1.4115 calculate D2E/DX2 analytically ! ! R23 R(10,16) 1.0732 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.4114 calculate D2E/DX2 analytically ! ! R25 R(11,17) 1.0732 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0092 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 95.2449 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 115.5105 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 97.5253 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 120.1221 calculate D2E/DX2 analytically ! ! A6 A(11,1,19) 98.1053 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.809 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 111.0924 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 107.6447 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 110.4167 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.2083 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 105.3414 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.8096 calculate D2E/DX2 analytically ! ! A14 A(2,3,22) 110.4163 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 109.2082 calculate D2E/DX2 analytically ! ! A16 A(4,3,22) 111.0939 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 107.6424 calculate D2E/DX2 analytically ! ! A18 A(22,3,23) 105.3421 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 120.0065 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 95.2451 calculate D2E/DX2 analytically ! ! A21 A(3,4,18) 115.5108 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 97.5284 calculate D2E/DX2 analytically ! ! A23 A(5,4,18) 120.1212 calculate D2E/DX2 analytically ! ! A24 A(10,4,18) 98.1099 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.0433 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 120.8893 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 120.1468 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.0441 calculate D2E/DX2 analytically ! ! A29 A(1,6,8) 120.8894 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 120.1466 calculate D2E/DX2 analytically ! ! A31 A(12,9,13) 116.3541 calculate D2E/DX2 analytically ! ! A32 A(12,9,14) 108.713 calculate D2E/DX2 analytically ! ! A33 A(12,9,15) 108.7144 calculate D2E/DX2 analytically ! ! A34 A(13,9,14) 108.0662 calculate D2E/DX2 analytically ! ! A35 A(13,9,15) 108.067 calculate D2E/DX2 analytically ! ! A36 A(14,9,15) 106.4989 calculate D2E/DX2 analytically ! ! A37 A(4,10,11) 107.8569 calculate D2E/DX2 analytically ! ! A38 A(4,10,15) 101.9132 calculate D2E/DX2 analytically ! ! A39 A(4,10,16) 87.8447 calculate D2E/DX2 analytically ! ! A40 A(11,10,15) 109.2188 calculate D2E/DX2 analytically ! ! A41 A(11,10,16) 131.7544 calculate D2E/DX2 analytically ! ! A42 A(15,10,16) 111.5767 calculate D2E/DX2 analytically ! ! A43 A(1,11,10) 107.8662 calculate D2E/DX2 analytically ! ! A44 A(1,11,14) 101.9181 calculate D2E/DX2 analytically ! ! A45 A(1,11,17) 87.8432 calculate D2E/DX2 analytically ! ! A46 A(10,11,14) 109.2161 calculate D2E/DX2 analytically ! ! A47 A(10,11,17) 131.7515 calculate D2E/DX2 analytically ! ! A48 A(14,11,17) 111.5755 calculate D2E/DX2 analytically ! ! A49 A(9,14,11) 107.1316 calculate D2E/DX2 analytically ! ! A50 A(9,15,10) 107.13 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -33.7033 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) -158.302 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) 86.8472 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 68.1199 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,20) -56.4788 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,21) -171.3296 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 169.6969 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,20) 45.0983 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,21) -69.7525 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 35.4224 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -155.5393 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,5) -65.1093 calculate D2E/DX2 analytically ! ! D13 D(11,1,6,8) 103.929 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,5) -169.0587 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) -0.0204 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,10) -63.9809 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,14) -178.9078 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,17) 69.4909 calculate D2E/DX2 analytically ! ! D19 D(6,1,11,10) 57.2663 calculate D2E/DX2 analytically ! ! D20 D(6,1,11,14) -57.6606 calculate D2E/DX2 analytically ! ! D21 D(6,1,11,17) -169.2619 calculate D2E/DX2 analytically ! ! D22 D(19,1,11,10) 179.2802 calculate D2E/DX2 analytically ! ! D23 D(19,1,11,14) 64.3533 calculate D2E/DX2 analytically ! ! D24 D(19,1,11,17) -47.248 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0075 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,22) -124.9769 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,23) 119.6418 calculate D2E/DX2 analytically ! ! D28 D(20,2,3,4) 124.9598 calculate D2E/DX2 analytically ! ! D29 D(20,2,3,22) -0.0096 calculate D2E/DX2 analytically ! ! D30 D(20,2,3,23) -115.3909 calculate D2E/DX2 analytically ! ! D31 D(21,2,3,4) -119.6595 calculate D2E/DX2 analytically ! ! D32 D(21,2,3,22) 115.3711 calculate D2E/DX2 analytically ! ! D33 D(21,2,3,23) -0.0101 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 33.7161 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -68.1103 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,18) -169.6927 calculate D2E/DX2 analytically ! ! D37 D(22,3,4,5) 158.3158 calculate D2E/DX2 analytically ! ! D38 D(22,3,4,10) 56.4894 calculate D2E/DX2 analytically ! ! D39 D(22,3,4,18) -45.093 calculate D2E/DX2 analytically ! ! D40 D(23,3,4,5) -86.8333 calculate D2E/DX2 analytically ! ! D41 D(23,3,4,10) 171.3404 calculate D2E/DX2 analytically ! ! D42 D(23,3,4,18) 69.758 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -35.4283 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,7) 155.5366 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 65.1047 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,7) -103.9304 calculate D2E/DX2 analytically ! ! D47 D(18,4,5,6) 169.0614 calculate D2E/DX2 analytically ! ! D48 D(18,4,5,7) 0.0263 calculate D2E/DX2 analytically ! ! D49 D(3,4,10,11) 63.991 calculate D2E/DX2 analytically ! ! D50 D(3,4,10,15) 178.9152 calculate D2E/DX2 analytically ! ! D51 D(3,4,10,16) -69.4821 calculate D2E/DX2 analytically ! ! D52 D(5,4,10,11) -57.2541 calculate D2E/DX2 analytically ! ! D53 D(5,4,10,15) 57.6701 calculate D2E/DX2 analytically ! ! D54 D(5,4,10,16) 169.2727 calculate D2E/DX2 analytically ! ! D55 D(18,4,10,11) -179.2689 calculate D2E/DX2 analytically ! ! D56 D(18,4,10,15) -64.3448 calculate D2E/DX2 analytically ! ! D57 D(18,4,10,16) 47.2579 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 0.0016 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,8) -169.1212 calculate D2E/DX2 analytically ! ! D60 D(7,5,6,1) 169.1211 calculate D2E/DX2 analytically ! ! D61 D(7,5,6,8) -0.0017 calculate D2E/DX2 analytically ! ! D62 D(12,9,14,11) -108.2476 calculate D2E/DX2 analytically ! ! D63 D(13,9,14,11) 124.6318 calculate D2E/DX2 analytically ! ! D64 D(15,9,14,11) 8.7295 calculate D2E/DX2 analytically ! ! D65 D(12,9,15,10) 108.2482 calculate D2E/DX2 analytically ! ! D66 D(13,9,15,10) -124.6298 calculate D2E/DX2 analytically ! ! D67 D(14,9,15,10) -8.7281 calculate D2E/DX2 analytically ! ! D68 D(4,10,11,1) -0.0068 calculate D2E/DX2 analytically ! ! D69 D(4,10,11,14) 109.9999 calculate D2E/DX2 analytically ! ! D70 D(4,10,11,17) -103.5816 calculate D2E/DX2 analytically ! ! D71 D(15,10,11,1) -110.0047 calculate D2E/DX2 analytically ! ! D72 D(15,10,11,14) 0.0021 calculate D2E/DX2 analytically ! ! D73 D(15,10,11,17) 146.4206 calculate D2E/DX2 analytically ! ! D74 D(16,10,11,1) 103.5624 calculate D2E/DX2 analytically ! ! D75 D(16,10,11,14) -146.4309 calculate D2E/DX2 analytically ! ! D76 D(16,10,11,17) -0.0124 calculate D2E/DX2 analytically ! ! D77 D(4,10,15,9) -108.4019 calculate D2E/DX2 analytically ! ! D78 D(11,10,15,9) 5.5164 calculate D2E/DX2 analytically ! ! D79 D(16,10,15,9) 159.1853 calculate D2E/DX2 analytically ! ! D80 D(1,11,14,9) 108.4103 calculate D2E/DX2 analytically ! ! D81 D(10,11,14,9) -5.5198 calculate D2E/DX2 analytically ! ! D82 D(17,11,14,9) -159.1768 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 -0.990648 1.356699 0.290918 2 6 0 -2.081101 0.771198 -0.574234 3 6 0 -2.081111 -0.771368 -0.574047 4 6 0 -0.990556 -1.356688 0.291100 5 6 0 -0.600140 -0.703881 1.452519 6 6 0 -0.600173 0.704069 1.452414 7 1 0 -0.138243 -1.249224 2.270246 8 1 0 -0.138323 1.249553 2.270077 9 6 0 2.404008 -0.000018 0.328024 10 6 0 0.622534 -0.699661 -0.955942 11 6 0 0.622465 0.699689 -0.955861 12 1 0 2.237910 -0.000057 1.413243 13 1 0 3.449505 0.000038 -0.004677 14 8 0 1.749097 1.164255 -0.243785 15 8 0 1.749177 -1.164266 -0.243884 16 1 0 0.295158 -1.414350 -1.686625 17 1 0 0.295164 1.414385 -1.686560 18 1 0 -0.836218 -2.430095 0.189153 19 1 0 -0.836327 2.430087 0.188787 20 1 0 -2.018504 1.156787 -1.608621 21 1 0 -3.054668 1.136868 -0.182558 22 1 0 -2.018692 -1.157201 -1.608352 23 1 0 -3.054617 -1.136931 -0.182109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510095 0.000000 3 C 2.542822 1.542566 0.000000 4 C 2.713387 2.542831 1.510096 0.000000 5 C 2.397458 2.911500 2.510936 1.388336 0.000000 6 C 1.388333 2.510967 2.911466 2.397450 1.407950 7 H 3.381593 3.993478 3.477511 2.157546 1.086013 8 H 2.157547 3.477544 3.993443 3.381589 2.167390 9 C 3.655919 4.639509 4.639505 3.655815 3.284025 10 C 2.895796 3.101414 2.731425 2.142162 2.701043 11 C 2.142021 2.731304 3.101470 2.895762 3.043857 12 H 3.677497 4.816509 4.816449 3.677315 2.924284 13 H 4.652189 5.613082 5.613106 4.652132 4.361026 14 O 2.798061 3.864467 4.304208 3.761244 3.447650 15 O 3.761372 4.304205 3.864516 2.798101 2.934114 16 H 3.639050 3.414768 2.701464 2.359615 3.340741 17 H 2.359462 2.701406 3.414950 3.639102 3.891328 18 H 3.791308 3.518632 2.209889 1.089227 2.152125 19 H 1.089223 2.209881 3.518624 3.791295 3.387412 20 H 2.169032 1.105692 2.189074 3.314087 3.852846 21 H 2.129010 1.111286 2.177715 3.271503 3.476570 22 H 3.314181 2.189068 1.105690 2.169050 3.403927 23 H 3.271378 2.177717 1.111290 2.128983 2.980604 6 7 8 9 10 6 C 0.000000 7 H 2.167391 0.000000 8 H 1.086016 2.498777 0.000000 9 C 3.284067 3.434499 3.434595 0.000000 10 C 3.043953 3.359924 3.845197 2.304717 0.000000 11 C 2.700861 3.845088 3.359736 2.304744 1.399350 12 H 2.924388 2.817974 2.818186 1.097856 2.951597 13 H 4.361040 4.428077 4.428126 1.097157 3.063699 14 O 2.933928 3.963242 3.144699 1.453068 2.291396 15 O 3.447832 3.144904 3.963481 1.453051 1.411456 16 H 3.891386 3.983959 4.789549 3.241357 1.073244 17 H 3.340559 4.789464 3.983724 3.241343 2.260567 18 H 3.387408 2.492503 4.284520 4.052607 2.536455 19 H 2.152129 4.284521 2.492516 4.052724 3.637857 20 H 3.403902 4.936586 4.311378 4.964615 3.293550 21 H 2.980771 4.496134 3.812241 5.599138 4.182437 22 H 3.852896 4.311389 4.936645 4.964766 2.758814 23 H 3.476383 3.812072 4.495920 5.599053 3.783049 11 12 13 14 15 11 C 0.000000 12 H 2.951603 0.000000 13 H 3.063726 1.865063 0.000000 14 O 1.411444 2.083339 2.074599 0.000000 15 O 2.291445 2.083342 2.074594 2.328521 0.000000 16 H 2.260599 3.922205 3.844392 3.293164 2.063544 17 H 1.073237 3.922204 3.844343 2.063513 3.293161 18 H 3.637906 4.105331 4.930572 4.448667 2.911033 19 H 2.536251 4.105585 4.930611 2.910991 4.448754 20 H 2.758578 5.346682 5.814622 4.007200 4.630898 21 H 3.782913 5.643630 6.605171 4.804233 5.326904 22 H 3.293857 5.346745 5.814822 4.631138 4.007326 23 H 4.182439 5.643445 6.605133 5.326812 4.804269 16 17 18 19 20 16 H 0.000000 17 H 2.828735 0.000000 18 H 2.414600 4.424743 0.000000 19 H 4.424604 2.414301 4.860182 0.000000 20 H 3.459749 2.329268 4.182764 2.499902 0.000000 21 H 4.471271 3.682446 4.216979 2.594484 1.762864 22 H 2.329411 3.460217 2.499906 4.182862 2.313988 23 H 3.682597 4.471422 2.594495 4.216870 2.893028 21 22 23 21 H 0.000000 22 H 2.892903 0.000000 23 H 2.273799 1.762873 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 0.990648 -1.356699 0.290918 2 6 0 2.081101 -0.771198 -0.574234 3 6 0 2.081111 0.771368 -0.574047 4 6 0 0.990556 1.356688 0.291100 5 6 0 0.600140 0.703881 1.452519 6 6 0 0.600173 -0.704069 1.452414 7 1 0 0.138243 1.249224 2.270246 8 1 0 0.138323 -1.249553 2.270077 9 6 0 -2.404008 0.000018 0.328024 10 6 0 -0.622534 0.699661 -0.955942 11 6 0 -0.622465 -0.699689 -0.955861 12 1 0 -2.237910 0.000057 1.413243 13 1 0 -3.449505 -0.000038 -0.004677 14 8 0 -1.749097 -1.164255 -0.243785 15 8 0 -1.749177 1.164266 -0.243884 16 1 0 -0.295158 1.414350 -1.686625 17 1 0 -0.295164 -1.414385 -1.686560 18 1 0 0.836218 2.430095 0.189153 19 1 0 0.836327 -2.430087 0.188787 20 1 0 2.018504 -1.156787 -1.608621 21 1 0 3.054668 -1.136868 -0.182558 22 1 0 2.018692 1.157201 -1.608352 23 1 0 3.054617 1.136931 -0.182109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533917 1.0814543 0.9942920 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.872053507554 -2.563789432379 0.549755393218 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 1.872053507554 -2.563789432379 0.549755393218 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 1.872053507554 -2.563789432379 0.549755393218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.872053507554 -2.563789432379 0.549755393218 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.932711047730 -1.457352909342 -1.085144950101 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 3.932711047730 -1.457352909342 -1.085144950101 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 3.932711047730 -1.457352909342 -1.085144950101 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.932711047730 -1.457352909342 -1.085144950101 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.932729969737 1.457674372559 -1.084791571314 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 3.932729969737 1.457674372559 -1.084791571314 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 3.932729969737 1.457674372559 -1.084791571314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.932729969737 1.457674372559 -1.084791571314 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.871879696278 2.563768890154 0.550099323374 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 1.871879696278 2.563768890154 0.550099323374 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 1.871879696278 2.563768890154 0.550099323374 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.871879696278 2.563768890154 0.550099323374 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.134100367909 1.330142448787 2.744863158904 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.134100367909 1.330142448787 2.744863158904 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.134100367909 1.330142448787 2.744863158904 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.134100367909 1.330142448787 2.744863158904 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.134162706285 -1.330497460010 2.744664737660 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 C6 Shell 22 SP 3 bf 77 - 80 1.134162706285 -1.330497460010 2.744664737660 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 C6 Shell 23 SP 1 bf 81 - 84 1.134162706285 -1.330497460010 2.744664737660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.134162706285 -1.330497460010 2.744664737660 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.261241545056 2.360691374683 4.290143240370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.261241545056 2.360691374683 4.290143240370 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.261392683061 -2.361312822472 4.289823876654 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.261392683061 -2.361312822472 4.289823876654 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 -4.542916626039 0.000034191908 0.619875571105 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 30 SP 3 bf 96 - 99 -4.542916626039 0.000034191908 0.619875571105 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 31 SP 1 bf 100 - 103 -4.542916626039 0.000034191908 0.619875571105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 -4.542916626039 0.000034191908 0.619875571105 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 -1.176418641959 1.322167824120 -1.806468532832 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 111 - 114 -1.176418641959 1.322167824120 -1.806468532832 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 115 - 118 -1.176418641959 1.322167824120 -1.806468532832 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 -1.176418641959 1.322167824120 -1.806468532832 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 125 - 125 -1.176288273304 -1.322220439934 -1.806315465015 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 38 SP 3 bf 126 - 129 -1.176288273304 -1.322220439934 -1.806315465015 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 39 SP 1 bf 130 - 133 -1.176288273304 -1.322220439934 -1.806315465015 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 134 - 139 -1.176288273304 -1.322220439934 -1.806315465015 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 -4.229036894818 0.000107888563 2.670642275309 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 -4.229036894818 0.000107888563 2.670642275309 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -6.518619628793 -0.000071615983 -0.008838203033 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -6.518619628793 -0.000071615983 -0.008838203033 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 45 S 6 bf 144 - 144 -3.305314213302 -2.200122932511 -0.460686839215 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 O14 Shell 46 SP 3 bf 145 - 148 -3.305314213302 -2.200122932511 -0.460686839215 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 O14 Shell 47 SP 1 bf 149 - 152 -3.305314213302 -2.200122932511 -0.460686839215 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 48 D 1 bf 153 - 158 -3.305314213302 -2.200122932511 -0.460686839215 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 159 - 159 -3.305465354038 2.200144052163 -0.460873922102 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 O15 Shell 50 SP 3 bf 160 - 163 -3.305465354038 2.200144052163 -0.460873922102 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 O15 Shell 51 SP 1 bf 164 - 167 -3.305465354038 2.200144052163 -0.460873922102 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 168 - 173 -3.305465354038 2.200144052163 -0.460873922102 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -0.557767648014 2.672734299054 -3.187259292787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -0.557767648014 2.672734299054 -3.187259292787 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.557779031750 -2.672800153454 -3.187136460589 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.557779031750 -2.672800153454 -3.187136460589 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.580223161600 4.592214151753 0.357447413305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.580223161600 4.592214151753 0.357447413305 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 1.580429063781 -4.592198784229 0.356755773540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 1.580429063781 -4.592198784229 0.356755773540 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 3.814419854804 -2.186010518191 -3.039853095518 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 3.814419854804 -2.186010518191 -3.039853095518 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 5.772486043879 -2.148369079972 -0.344984577276 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 5.772486043879 -2.148369079972 -0.344984577276 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 3.814775160438 2.186793076590 -3.039344759188 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 3.814775160438 2.186793076590 -3.039344759188 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.772389704323 2.148488311258 -0.344136090243 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 5.772389704323 2.148488311258 -0.344136090243 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 658.6061887996 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= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485110807 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 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= 1.28D-01 1.76D-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= 8.67D-03 2.24D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 7.39D-05 1.64D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-07 5.09D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-10 2.31D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.51D-13 4.42D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.42D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52806 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38371 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27335 -0.19883 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10111 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12970 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17116 0.17746 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24356 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31328 0.32776 0.36083 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47749 0.49764 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56855 0.57743 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64147 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68823 0.70219 0.72661 0.74489 0.77437 Alpha virt. eigenvalues -- 0.77590 0.80106 0.81627 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86489 0.88049 Alpha virt. eigenvalues -- 0.88424 0.89238 0.89327 0.90781 0.93822 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96257 0.98250 1.02985 Alpha virt. eigenvalues -- 1.06451 1.08626 1.12204 1.14493 1.14722 Alpha virt. eigenvalues -- 1.19660 1.22465 1.23173 1.24551 1.29748 Alpha virt. eigenvalues -- 1.34494 1.37460 1.43122 1.44013 1.46360 Alpha virt. eigenvalues -- 1.47632 1.48043 1.54390 1.58079 1.63306 Alpha virt. eigenvalues -- 1.65284 1.65739 1.71051 1.72671 1.75626 Alpha virt. eigenvalues -- 1.76379 1.78709 1.85416 1.86719 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93704 1.97109 1.98520 1.99430 Alpha virt. eigenvalues -- 2.01700 2.02783 2.02906 2.07054 2.09492 Alpha virt. eigenvalues -- 2.12024 2.15216 2.17237 2.19879 2.24158 Alpha virt. eigenvalues -- 2.24882 2.28817 2.29744 2.31931 2.32812 Alpha virt. eigenvalues -- 2.36715 2.40702 2.41057 2.44795 2.45853 Alpha virt. eigenvalues -- 2.46221 2.51503 2.54841 2.59474 2.63292 Alpha virt. eigenvalues -- 2.65856 2.68553 2.69545 2.70087 2.73520 Alpha virt. eigenvalues -- 2.75553 2.83977 2.85338 2.86957 2.93933 Alpha virt. eigenvalues -- 3.12536 3.13303 4.01603 4.11846 4.15138 Alpha virt. eigenvalues -- 4.24722 4.28716 4.38998 4.42132 4.46473 Alpha virt. eigenvalues -- 4.52191 4.64570 4.89263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24214 1 1 C 1S 0.00001 -0.00001 0.00005 -0.00007 -0.00019 2 2S 0.00005 -0.00009 0.00017 -0.00048 -0.00101 3 2PX 0.00002 -0.00007 -0.00002 0.00004 -0.00003 4 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 5 2PZ -0.00001 0.00002 0.00000 -0.00004 -0.00014 6 3S -0.00060 0.00073 -0.00123 0.00200 0.00438 7 3PX -0.00001 0.00026 0.00029 -0.00110 -0.00155 8 3PY -0.00027 0.00025 -0.00060 0.00031 0.00116 9 3PZ 0.00004 -0.00034 -0.00042 -0.00013 0.00011 10 4XX -0.00003 0.00004 0.00004 -0.00004 -0.00007 11 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 12 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 13 4XY 0.00000 0.00002 0.00004 -0.00010 -0.00017 14 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 15 4YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00004 17 2S -0.00007 0.00012 -0.00005 -0.00012 -0.00011 18 2PX 0.00001 -0.00001 0.00001 0.00014 0.00013 19 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 20 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 21 3S 0.00060 -0.00081 0.00014 0.00028 -0.00031 22 3PX -0.00033 0.00040 -0.00023 -0.00036 -0.00039 23 3PY 0.00015 0.00002 0.00017 -0.00004 -0.00019 24 3PZ 0.00005 -0.00011 0.00008 -0.00035 -0.00053 25 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 26 4YY -0.00001 0.00003 -0.00003 -0.00006 -0.00005 27 4ZZ -0.00001 0.00003 -0.00001 -0.00003 -0.00003 28 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 29 4XZ -0.00001 0.00002 -0.00002 0.00002 0.00001 30 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 31 3 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 32 2S 0.00014 0.00002 -0.00005 -0.00012 0.00011 33 2PX -0.00001 0.00000 0.00001 0.00014 -0.00013 34 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 35 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 36 3S -0.00100 -0.00008 0.00014 0.00027 0.00031 37 3PX 0.00052 0.00002 -0.00023 -0.00036 0.00039 38 3PY 0.00008 -0.00013 -0.00017 0.00004 -0.00019 39 3PZ -0.00012 -0.00003 0.00008 -0.00035 0.00053 40 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 41 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 42 4ZZ 0.00003 0.00001 -0.00001 -0.00003 0.00003 43 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 44 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 45 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00006 46 4 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 47 2S -0.00010 -0.00002 0.00017 -0.00048 0.00101 48 2PX -0.00006 -0.00003 -0.00002 0.00004 0.00003 49 2PY -0.00001 0.00001 -0.00004 0.00005 -0.00009 50 2PZ 0.00002 0.00001 0.00000 -0.00005 0.00014 51 3S 0.00095 0.00003 -0.00123 0.00201 -0.00438 52 3PX 0.00021 0.00016 0.00029 -0.00111 0.00154 53 3PY -0.00037 0.00004 0.00060 -0.00031 0.00116 54 3PZ -0.00028 -0.00019 -0.00042 -0.00013 -0.00011 55 4XX 0.00005 0.00000 0.00004 -0.00004 0.00007 56 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 57 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 58 4XY -0.00002 -0.00001 -0.00004 0.00010 -0.00017 59 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00014 60 4YZ 0.00002 0.00001 0.00001 0.00001 -0.00004 61 5 C 1S 0.00003 -0.00001 -0.00006 -0.00014 0.00016 62 2S 0.00007 -0.00004 -0.00013 -0.00024 0.00048 63 2PX -0.00006 -0.00001 0.00009 0.00004 0.00000 64 2PY 0.00002 0.00001 0.00002 0.00005 0.00004 65 2PZ -0.00003 -0.00001 -0.00001 0.00016 -0.00016 66 3S -0.00082 0.00042 0.00131 -0.00004 -0.00142 67 3PX 0.00006 -0.00002 -0.00006 -0.00006 0.00032 68 3PY 0.00026 -0.00011 0.00025 -0.00031 0.00161 69 3PZ 0.00028 -0.00011 -0.00036 -0.00015 -0.00004 70 4XX 0.00008 -0.00001 -0.00011 -0.00013 0.00018 71 4YY 0.00006 0.00000 -0.00006 -0.00013 0.00015 72 4ZZ 0.00004 0.00000 -0.00004 -0.00011 0.00011 73 4XY -0.00001 0.00001 -0.00002 0.00006 -0.00008 74 4XZ 0.00002 0.00001 -0.00002 0.00006 -0.00005 75 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 76 6 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 77 2S -0.00008 0.00003 -0.00013 -0.00024 -0.00048 78 2PX 0.00003 -0.00005 0.00009 0.00004 0.00000 79 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 80 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 81 3S 0.00086 -0.00034 0.00131 -0.00004 0.00143 82 3PX -0.00006 0.00003 -0.00006 -0.00006 -0.00032 83 3PY 0.00025 -0.00013 -0.00025 0.00030 0.00161 84 3PZ -0.00027 0.00014 -0.00036 -0.00016 0.00004 85 4XX -0.00006 0.00005 -0.00011 -0.00013 -0.00018 86 4YY -0.00004 0.00005 -0.00006 -0.00013 -0.00015 87 4ZZ -0.00003 0.00003 -0.00004 -0.00011 -0.00011 88 4XY -0.00002 0.00000 0.00002 -0.00006 -0.00008 89 4XZ -0.00001 0.00002 -0.00002 0.00006 0.00005 90 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 91 7 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 92 2S -0.00003 0.00000 -0.00023 -0.00002 -0.00006 93 8 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 94 2S 0.00002 -0.00002 -0.00023 -0.00002 0.00006 95 9 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 96 2S 0.00011 0.00025 0.04856 -0.00063 0.00000 97 2PX 0.00008 0.00017 0.00075 0.00005 0.00000 98 2PY 0.00037 -0.00016 0.00000 0.00000 0.00012 99 2PZ -0.00008 -0.00017 -0.00055 -0.00008 0.00000 100 3S -0.00113 -0.00249 -0.01419 0.00283 0.00000 101 3PX -0.00024 -0.00052 -0.00099 0.00136 0.00000 102 3PY -0.00098 0.00044 0.00000 0.00000 0.00018 103 3PZ 0.00024 0.00054 0.00022 -0.00067 0.00000 104 4XX 0.00006 0.00012 -0.00869 0.00008 0.00000 105 4YY 0.00018 0.00039 -0.00878 -0.00001 0.00000 106 4ZZ 0.00005 0.00011 -0.00871 -0.00005 0.00000 107 4XY 0.00016 -0.00007 0.00000 0.00000 0.00000 108 4XZ -0.00004 -0.00010 0.00003 -0.00022 0.00000 109 4YZ -0.00016 0.00007 0.00000 0.00000 0.00002 110 10 C 1S 0.00001 0.00000 -0.00015 0.70298 -0.70155 111 2S 0.00020 0.00015 -0.00042 0.03474 -0.03577 112 2PX -0.00027 -0.00006 -0.00001 -0.00032 0.00027 113 2PY 0.00014 0.00008 0.00014 0.00022 0.00013 114 2PZ 0.00017 0.00003 0.00000 0.00053 -0.00063 115 3S -0.00201 -0.00061 0.00097 -0.00809 0.02100 116 3PX 0.00121 -0.00003 -0.00072 -0.00015 -0.00040 117 3PY -0.00068 -0.00029 -0.00052 -0.00077 -0.00507 118 3PZ -0.00082 0.00010 0.00075 -0.00104 0.00366 119 4XX 0.00014 0.00001 0.00007 -0.00634 0.00604 120 4YY 0.00012 -0.00006 -0.00004 -0.00638 0.00571 121 4ZZ 0.00006 -0.00001 -0.00006 -0.00634 0.00600 122 4XY -0.00008 -0.00005 0.00004 -0.00007 -0.00005 123 4XZ -0.00008 -0.00001 -0.00015 -0.00017 0.00015 124 4YZ 0.00005 0.00005 0.00001 -0.00011 0.00003 125 11 C 1S -0.00001 0.00000 -0.00015 0.70119 0.70334 126 2S -0.00002 0.00025 -0.00042 0.03465 0.03586 127 2PX 0.00014 -0.00024 -0.00001 -0.00032 -0.00027 128 2PY 0.00003 -0.00015 -0.00014 -0.00022 0.00013 129 2PZ -0.00009 0.00015 0.00000 0.00053 0.00063 130 3S 0.00087 -0.00191 0.00097 -0.00803 -0.02103 131 3PX -0.00082 0.00089 -0.00072 -0.00015 0.00040 132 3PY -0.00023 0.00070 0.00052 0.00079 -0.00507 133 3PZ 0.00061 -0.00055 0.00075 -0.00103 -0.00367 134 4XX -0.00008 0.00011 0.00007 -0.00633 -0.00606 135 4YY -0.00013 0.00005 -0.00004 -0.00636 -0.00573 136 4ZZ -0.00005 0.00004 -0.00006 -0.00632 -0.00601 137 4XY -0.00001 0.00009 -0.00004 0.00007 -0.00005 138 4XZ 0.00004 -0.00006 -0.00015 -0.00017 -0.00015 139 4YZ 0.00000 -0.00007 -0.00001 0.00011 0.00003 140 12 H 1S 0.00006 0.00014 -0.00007 -0.00013 0.00000 141 2S 0.00001 0.00002 0.00284 -0.00028 0.00000 142 13 H 1S 0.00007 0.00015 -0.00019 -0.00008 0.00000 143 2S 0.00003 0.00008 0.00242 0.00011 0.00000 144 14 O 1S -0.35062 0.92874 -0.00008 -0.00004 -0.00015 145 2S -0.00903 0.02409 -0.00008 0.00002 -0.00046 146 2PX -0.00009 0.00022 0.00008 -0.00008 -0.00005 147 2PY -0.00032 0.00080 0.00000 0.00003 -0.00004 148 2PZ 0.00005 -0.00008 -0.00006 0.00007 0.00001 149 3S -0.00474 0.01213 0.00171 0.00046 0.00429 150 3PX -0.00023 0.00032 -0.00059 0.00045 0.00080 151 3PY -0.00004 0.00039 -0.00011 -0.00060 0.00050 152 3PZ 0.00006 -0.00013 0.00043 -0.00024 -0.00001 153 4XX 0.00291 -0.00766 -0.00019 -0.00019 -0.00042 154 4YY 0.00289 -0.00775 -0.00051 -0.00005 -0.00042 155 4ZZ 0.00291 -0.00765 -0.00007 -0.00008 -0.00036 156 4XY -0.00001 0.00001 0.00017 -0.00008 -0.00015 157 4XZ 0.00001 0.00004 0.00017 0.00028 0.00034 158 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 159 15 O 1S 0.92874 0.35063 -0.00008 -0.00004 0.00015 160 2S 0.02405 0.00914 -0.00008 0.00002 0.00046 161 2PX 0.00023 0.00008 0.00008 -0.00008 0.00005 162 2PY -0.00081 -0.00029 0.00000 -0.00003 -0.00004 163 2PZ -0.00009 -0.00002 -0.00006 0.00007 -0.00001 164 3S 0.01223 0.00446 0.00171 0.00047 -0.00429 165 3PX 0.00039 0.00004 -0.00059 0.00046 -0.00080 166 3PY -0.00032 -0.00023 0.00011 0.00059 0.00050 167 3PZ -0.00014 -0.00004 0.00043 -0.00024 0.00001 168 4XX -0.00767 -0.00288 -0.00019 -0.00020 0.00042 169 4YY -0.00772 -0.00295 -0.00051 -0.00005 0.00042 170 4ZZ -0.00767 -0.00287 -0.00007 -0.00009 0.00036 171 4XY -0.00001 0.00001 -0.00017 0.00008 -0.00015 172 4XZ 0.00003 0.00003 0.00017 0.00028 -0.00034 173 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 174 16 H 1S 0.00008 0.00010 0.00006 -0.00022 0.00011 175 2S 0.00004 0.00014 0.00034 0.00161 -0.00052 176 17 H 1S 0.00002 0.00012 0.00006 -0.00022 -0.00011 177 2S 0.00008 0.00013 0.00034 0.00161 0.00052 178 18 H 1S 0.00002 0.00001 0.00001 -0.00010 0.00014 179 2S 0.00004 -0.00002 -0.00016 -0.00016 0.00019 180 19 H 1S -0.00001 0.00002 0.00001 -0.00010 -0.00014 181 2S -0.00004 0.00002 -0.00016 -0.00016 -0.00019 182 20 H 1S -0.00004 0.00006 -0.00002 -0.00005 -0.00005 183 2S 0.00002 -0.00002 0.00006 -0.00037 -0.00027 184 21 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 185 2S 0.00007 -0.00007 0.00008 0.00039 0.00043 186 22 H 1S 0.00007 0.00001 -0.00002 -0.00005 0.00005 187 2S -0.00003 0.00000 0.00006 -0.00037 0.00027 188 23 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 189 2S -0.00010 0.00001 0.00008 0.00039 -0.00042 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18712 -10.18683 -10.18667 -10.16896 1 1 C 1S 0.75478 -0.51805 -0.33081 0.19708 -0.01149 2 2S 0.03827 -0.02755 -0.01679 0.01061 -0.00077 3 2PX -0.00013 0.00007 -0.00005 -0.00009 0.00002 4 2PY 0.00022 -0.00052 -0.00015 0.00022 -0.00007 5 2PZ -0.00010 0.00021 0.00011 -0.00002 -0.00022 6 3S -0.01541 0.01936 0.00857 -0.01139 0.00265 7 3PX 0.00107 -0.00038 0.00099 -0.00132 -0.00056 8 3PY -0.00237 0.00635 0.00107 -0.00374 0.00059 9 3PZ -0.00056 0.00065 -0.00118 0.00096 0.00140 10 4XX -0.00694 0.00438 0.00284 -0.00147 0.00003 11 4YY -0.00659 0.00423 0.00285 -0.00147 0.00010 12 4ZZ -0.00674 0.00426 0.00278 -0.00150 -0.00009 13 4XY 0.00003 -0.00005 -0.00005 0.00005 0.00001 14 4XZ -0.00009 -0.00003 0.00014 -0.00009 0.00004 15 4YZ 0.00012 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156 4XY 0.00778 157 4XZ 0.00380 158 4YZ 0.00596 159 15 O 1S 1.99239 160 2S 0.89948 161 2PX 0.91391 162 2PY 0.95083 163 2PZ 1.03256 164 3S 1.02313 165 3PX 0.50562 166 3PY 0.56736 167 3PZ 0.59991 168 4XX 0.00218 169 4YY -0.00149 170 4ZZ -0.00786 171 4XY 0.00778 172 4XZ 0.00380 173 4YZ 0.00596 174 16 H 1S 0.53159 175 2S 0.30283 176 17 H 1S 0.53159 177 2S 0.30282 178 18 H 1S 0.53323 179 2S 0.33865 180 19 H 1S 0.53324 181 2S 0.33865 182 20 H 1S 0.53124 183 2S 0.34273 184 21 H 1S 0.52576 185 2S 0.32935 186 22 H 1S 0.53124 187 2S 0.34273 188 23 H 1S 0.52576 189 2S 0.32935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034184 0.365911 -0.038504 -0.023547 -0.040476 0.528024 2 C 0.365911 5.086058 0.334341 -0.038505 -0.029304 -0.024931 3 C -0.038504 0.334341 5.086057 0.365905 -0.024934 -0.029303 4 C -0.023547 -0.038505 0.365905 5.034169 0.528028 -0.040477 5 C -0.040476 -0.029304 -0.024934 0.528028 4.882605 0.551353 6 C 0.528024 -0.024931 -0.029303 -0.040477 0.551353 4.882587 7 H 0.005937 -0.000131 0.005177 -0.050518 0.368951 -0.050672 8 H -0.050517 0.005177 -0.000132 0.005937 -0.050673 0.368951 9 C 0.000365 -0.000034 -0.000034 0.000365 -0.000106 -0.000107 10 C -0.012652 -0.012978 -0.025139 0.159060 -0.021704 -0.036081 11 C 0.159079 -0.025145 -0.012981 -0.012639 -0.036081 -0.021713 12 H 0.001402 -0.000039 -0.000039 0.001402 -0.000762 -0.000764 13 H -0.000134 0.000005 0.000005 -0.000134 0.000462 0.000462 14 O -0.032983 0.000865 0.000257 -0.000167 0.002956 0.003094 15 O -0.000166 0.000257 0.000865 -0.032978 0.003093 0.002955 16 H 0.002268 0.000142 -0.002547 -0.034826 0.000169 0.001386 17 H -0.034841 -0.002551 0.000142 0.002268 0.001387 0.000169 18 H 0.000278 0.005493 -0.051169 0.361981 -0.036896 0.006847 19 H 0.361980 -0.051171 0.005493 0.000278 0.006847 -0.036894 20 H -0.039164 0.359013 -0.030677 0.002019 0.000771 0.004049 21 H -0.033025 0.363288 -0.035438 0.002074 0.002365 -0.006289 22 H 0.002020 -0.030678 0.359016 -0.039157 0.004049 0.000771 23 H 0.002071 -0.035438 0.363286 -0.033029 -0.006292 0.002366 7 8 9 10 11 12 1 C 0.005937 -0.050517 0.000365 -0.012652 0.159079 0.001402 2 C -0.000131 0.005177 -0.000034 -0.012978 -0.025145 -0.000039 3 C 0.005177 -0.000132 -0.000034 -0.025139 -0.012981 -0.000039 4 C -0.050518 0.005937 0.000365 0.159060 -0.012639 0.001402 5 C 0.368951 -0.050673 -0.000106 -0.021704 -0.036081 -0.000762 6 C -0.050672 0.368951 -0.000107 -0.036081 -0.021713 -0.000764 7 H 0.612716 -0.007235 -0.000235 0.000657 0.000524 0.001128 8 H -0.007235 0.612713 -0.000235 0.000524 0.000657 0.001127 9 C -0.000235 -0.000235 4.669245 -0.053337 -0.053343 0.361534 10 C 0.000657 0.000524 -0.053337 4.932021 0.471519 0.003750 11 C 0.000524 0.000657 -0.053343 0.471519 4.932037 0.003751 12 H 0.001128 0.001127 0.361534 0.003750 0.003751 0.626078 13 H -0.000005 -0.000005 0.355655 0.004158 0.004158 -0.059685 14 O -0.000046 0.000094 0.250642 -0.036306 0.226588 -0.044654 15 O 0.000094 -0.000046 0.250640 0.226592 -0.036303 -0.044653 16 H -0.000176 0.000013 0.005552 0.367987 -0.040676 -0.000345 17 H 0.000013 -0.000176 0.005552 -0.040674 0.367981 -0.000345 18 H -0.007365 -0.000140 -0.000118 -0.014483 0.001637 -0.000006 19 H -0.000140 -0.007365 -0.000118 0.001638 -0.014489 -0.000006 20 H 0.000015 -0.000175 -0.000011 0.000641 -0.006429 -0.000003 21 H 0.000005 -0.000024 0.000001 0.000493 0.002910 0.000002 22 H -0.000175 0.000015 -0.000011 -0.006426 0.000641 -0.000003 23 H -0.000024 0.000005 0.000001 0.002910 0.000493 0.000002 13 14 15 16 17 18 1 C -0.000134 -0.032983 -0.000166 0.002268 -0.034841 0.000278 2 C 0.000005 0.000865 0.000257 0.000142 -0.002551 0.005493 3 C 0.000005 0.000257 0.000865 -0.002547 0.000142 -0.051169 4 C -0.000134 -0.000167 -0.032978 -0.034826 0.002268 0.361981 5 C 0.000462 0.002956 0.003093 0.000169 0.001387 -0.036896 6 C 0.000462 0.003094 0.002955 0.001386 0.000169 0.006847 7 H -0.000005 -0.000046 0.000094 -0.000176 0.000013 -0.007365 8 H -0.000005 0.000094 -0.000046 0.000013 -0.000176 -0.000140 9 C 0.355655 0.250642 0.250640 0.005552 0.005552 -0.000118 10 C 0.004158 -0.036306 0.226592 0.367987 -0.040674 -0.014483 11 C 0.004158 0.226588 -0.036303 -0.040676 0.367981 0.001637 12 H -0.059685 -0.044654 -0.044653 -0.000345 -0.000345 -0.000006 13 H 0.620128 -0.037552 -0.037552 0.000066 0.000066 0.000001 14 O -0.037552 8.234615 -0.040870 0.002058 -0.034808 -0.000020 15 O -0.037552 -0.040870 8.234595 -0.034808 0.002058 0.001669 16 H 0.000066 0.002058 -0.034808 0.562655 -0.001618 -0.000545 17 H 0.000066 -0.034808 0.002058 -0.001618 0.562673 -0.000062 18 H 0.000001 -0.000020 0.001669 -0.000545 -0.000062 0.607349 19 H 0.000001 0.001669 -0.000020 -0.000062 -0.000545 -0.000004 20 H 0.000000 0.000187 -0.000005 -0.000586 0.008630 -0.000179 21 H 0.000000 -0.000042 -0.000001 0.000025 -0.000344 -0.000119 22 H 0.000000 -0.000005 0.000187 0.008626 -0.000586 -0.001366 23 H 0.000000 -0.000001 -0.000042 -0.000343 0.000025 -0.000897 19 20 21 22 23 1 C 0.361980 -0.039164 -0.033025 0.002020 0.002071 2 C -0.051171 0.359013 0.363288 -0.030678 -0.035438 3 C 0.005493 -0.030677 -0.035438 0.359016 0.363286 4 C 0.000278 0.002019 0.002074 -0.039157 -0.033029 5 C 0.006847 0.000771 0.002365 0.004049 -0.006292 6 C -0.036894 0.004049 -0.006289 0.000771 0.002366 7 H -0.000140 0.000015 0.000005 -0.000175 -0.000024 8 H -0.007365 -0.000175 -0.000024 0.000015 0.000005 9 C -0.000118 -0.000011 0.000001 -0.000011 0.000001 10 C 0.001638 0.000641 0.000493 -0.006426 0.002910 11 C -0.014489 -0.006429 0.002910 0.000641 0.000493 12 H -0.000006 -0.000003 0.000002 -0.000003 0.000002 13 H 0.000001 0.000000 0.000000 0.000000 0.000000 14 O 0.001669 0.000187 -0.000042 -0.000005 -0.000001 15 O -0.000020 -0.000005 -0.000001 0.000187 -0.000042 16 H -0.000062 -0.000586 0.000025 0.008626 -0.000343 17 H -0.000545 0.008630 -0.000344 -0.000586 0.000025 18 H -0.000004 -0.000179 -0.000119 -0.001366 -0.000897 19 H 0.607350 -0.001365 -0.000898 -0.000179 -0.000119 20 H -0.001365 0.627280 -0.042684 -0.012257 0.004905 21 H -0.000898 -0.042684 0.608934 0.004904 -0.011027 22 H -0.000179 -0.012257 0.004904 0.627269 -0.042681 23 H -0.000119 0.004905 -0.011027 -0.042681 0.608941 Mulliken charges: 1 1 C -0.157515 2 C -0.269645 3 C -0.269649 4 C -0.157512 5 C -0.105808 6 C -0.105785 7 H 0.121505 8 H 0.121507 9 C 0.208136 10 C 0.087829 11 C 0.087824 12 H 0.151125 13 H 0.149899 14 O -0.495574 15 O -0.495561 16 H 0.165585 17 H 0.165585 18 H 0.128111 19 H 0.128116 20 H 0.126023 21 H 0.144888 22 H 0.126026 23 H 0.144889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029398 2 C 0.001266 3 C 0.001266 4 C -0.029401 5 C 0.015697 6 C 0.015722 9 C 0.509160 10 C 0.253414 11 C 0.253409 14 O -0.495574 15 O -0.495561 APT charges: 1 1 C -0.482110 2 C -0.945873 3 C -0.945891 4 C -0.482177 5 C -0.497401 6 C -0.497448 7 H 0.489213 8 H 0.489221 9 C -0.524189 10 C -0.353731 11 C -0.353786 12 H 0.304527 13 H 0.634300 14 O -0.332992 15 O -0.332981 16 H 0.483227 17 H 0.483220 18 H 0.466532 19 H 0.466514 20 H 0.407731 21 H 0.558174 22 H 0.407778 23 H 0.558139 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015597 2 C 0.020033 3 C 0.020027 4 C -0.015645 5 C -0.008188 6 C -0.008227 9 C 0.414638 10 C 0.129496 11 C 0.129434 14 O -0.332992 15 O -0.332981 Electronic spatial extent (au): = 1410.8857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4377 Y= 0.0000 Z= -0.6648 Tot= 0.7960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6240 YY= -66.2822 ZZ= -62.7802 XY= 0.0001 XZ= -3.8729 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0619 YY= -1.7200 ZZ= 1.7819 XY= 0.0001 XZ= -3.8729 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3711 YYY= -0.0004 ZZZ= -3.1501 XYY= 4.3873 XXY= -0.0003 XXZ= 2.3011 XZZ= -9.8008 YZZ= 0.0004 YYZ= -2.9595 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7107 YYYY= -455.1802 ZZZZ= -374.1903 XXXY= 0.0003 XXXZ= -9.5800 YYYX= -0.0002 YYYZ= 0.0005 ZZZX= -10.5927 ZZZY= -0.0023 XXYY= -266.3787 XXZZ= -239.5826 YYZZ= -133.2982 XXYZ= 0.0016 YYXZ= -2.6227 ZZXY= 0.0005 N-N= 6.586061887996D+02 E-N=-2.482281593813D+03 KE= 4.957891952710D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163907 29.027125 2 O -19.163902 29.027153 3 O -10.286459 15.889739 4 O -10.242680 15.882573 5 O -10.242144 15.893709 6 O -10.187128 15.882263 7 O -10.187121 15.888686 8 O -10.186832 15.885256 9 O -10.186667 15.891363 10 O -10.168964 15.876888 11 O -10.168456 15.886274 12 O -1.082303 2.281195 13 O -0.993391 2.765546 14 O -0.837181 1.387778 15 O -0.757764 1.701623 16 O -0.738128 1.479138 17 O -0.733936 1.508626 18 O -0.638594 1.878897 19 O -0.608258 1.658135 20 O -0.605053 1.474561 21 O -0.588933 1.404257 22 O -0.528064 1.220422 23 O -0.500989 1.094789 24 O -0.491874 1.131414 25 O -0.473666 1.379830 26 O -0.455836 1.073700 27 O -0.443118 1.579158 28 O -0.425384 1.499371 29 O -0.410449 1.463038 30 O -0.399140 1.225077 31 O -0.392701 1.412523 32 O -0.383715 1.619380 33 O -0.360426 1.477580 34 O -0.355800 1.406753 35 O -0.342287 2.176906 36 O -0.331827 1.831676 37 O -0.323122 1.599103 38 O -0.319417 1.390251 39 O -0.273347 1.543189 40 O -0.198829 1.477033 41 O -0.186868 1.722620 42 V 0.005910 1.530592 43 V 0.019111 1.559285 44 V 0.078062 0.905449 45 V 0.101106 1.301675 46 V 0.106975 1.765944 47 V 0.113307 0.959986 48 V 0.129696 1.412636 49 V 0.136535 1.020842 50 V 0.141425 1.650665 51 V 0.145593 1.326940 52 V 0.165785 1.506812 53 V 0.171158 1.266010 54 V 0.177461 2.081638 55 V 0.186040 1.325787 56 V 0.193995 1.257369 57 V 0.201054 1.189941 58 V 0.204918 1.857602 59 V 0.242645 1.294880 60 V 0.243559 1.344154 61 V 0.246193 1.479856 62 V 0.309018 1.659788 63 V 0.313280 1.479131 64 V 0.327755 1.969750 65 V 0.360827 2.360808 66 V 0.434744 1.985531 67 V 0.467522 1.773564 68 V 0.477489 1.914268 69 V 0.497641 1.772927 70 V 0.506209 2.037422 71 V 0.524938 2.185288 72 V 0.535793 2.539187 73 V 0.537505 1.838550 74 V 0.567301 1.920620 75 V 0.568547 2.043395 76 V 0.577428 1.970431 77 V 0.583396 2.334178 78 V 0.604435 2.046000 79 V 0.641472 2.022102 80 V 0.652257 2.614548 81 V 0.659462 2.489482 82 V 0.688233 2.482750 83 V 0.702189 2.264404 84 V 0.726609 2.406960 85 V 0.744895 2.523314 86 V 0.774375 2.630150 87 V 0.775896 2.354864 88 V 0.801063 2.693016 89 V 0.816271 2.476755 90 V 0.837220 2.554311 91 V 0.837933 2.585400 92 V 0.848573 2.554640 93 V 0.848780 2.770687 94 V 0.863253 2.746124 95 V 0.864886 2.527280 96 V 0.880494 2.371623 97 V 0.884239 2.798219 98 V 0.892385 2.699402 99 V 0.893273 2.451972 100 V 0.907812 2.747458 101 V 0.938222 2.572237 102 V 0.944821 2.524495 103 V 0.954403 2.755128 104 V 0.962570 2.530185 105 V 0.982499 2.441530 106 V 1.029854 2.690141 107 V 1.064512 2.450639 108 V 1.086258 2.993818 109 V 1.122040 2.877071 110 V 1.144926 2.503286 111 V 1.147222 2.554131 112 V 1.196596 2.585911 113 V 1.224655 2.451320 114 V 1.231726 2.876733 115 V 1.245510 2.478555 116 V 1.297483 2.511527 117 V 1.344937 2.607656 118 V 1.374600 3.124314 119 V 1.431222 2.578065 120 V 1.440129 2.656827 121 V 1.463602 2.576140 122 V 1.476324 2.705327 123 V 1.480434 2.654425 124 V 1.543899 2.793810 125 V 1.580787 2.916024 126 V 1.633064 2.802529 127 V 1.652840 2.866687 128 V 1.657390 2.802507 129 V 1.710511 2.860748 130 V 1.726710 2.975143 131 V 1.756261 2.871094 132 V 1.763791 3.101070 133 V 1.787086 3.000111 134 V 1.854163 3.079462 135 V 1.867189 3.244060 136 V 1.890509 3.359437 137 V 1.904237 3.244833 138 V 1.937041 3.850689 139 V 1.971092 3.351384 140 V 1.985203 3.390069 141 V 1.994297 3.627059 142 V 2.016995 3.348284 143 V 2.027827 3.710639 144 V 2.029061 3.573575 145 V 2.070541 3.515286 146 V 2.094918 3.415708 147 V 2.120243 3.509961 148 V 2.152163 3.660149 149 V 2.172368 3.668535 150 V 2.198792 3.524771 151 V 2.241584 3.550171 152 V 2.248823 3.643038 153 V 2.288167 3.666958 154 V 2.297437 3.636222 155 V 2.319307 3.622315 156 V 2.328116 3.671598 157 V 2.367152 3.733069 158 V 2.407023 3.698396 159 V 2.410571 3.830607 160 V 2.447954 3.862882 161 V 2.458531 3.838623 162 V 2.462210 3.861115 163 V 2.515033 3.921348 164 V 2.548406 4.010280 165 V 2.594736 4.321111 166 V 2.632923 4.380466 167 V 2.658560 4.255557 168 V 2.685534 4.264831 169 V 2.695453 4.394492 170 V 2.700872 4.328785 171 V 2.735199 4.248789 172 V 2.755528 4.280737 173 V 2.839768 4.447487 174 V 2.853385 4.626980 175 V 2.869572 4.634577 176 V 2.939327 4.756105 177 V 3.125362 4.954560 178 V 3.133032 4.821278 179 V 4.016027 10.859772 180 V 4.118459 10.602679 181 V 4.151377 10.153245 182 V 4.247218 10.260352 183 V 4.287165 10.374974 184 V 4.389983 10.568869 185 V 4.421324 10.507888 186 V 4.464735 10.424696 187 V 4.521908 10.546694 188 V 4.645700 10.712813 189 V 4.892630 11.636254 Total kinetic energy from orbitals= 4.957891952710D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.802 -0.004 173.593 16.420 -0.002 165.686 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 0.011013049 -0.001650009 -0.018254098 2 6 -0.014044448 0.008916640 -0.000103569 3 6 -0.014044437 -0.008918418 -0.000100091 4 6 0.011002499 0.001643371 -0.018247854 5 6 -0.004973764 0.015247281 0.013693170 6 6 -0.004983465 -0.015245182 0.013710587 7 1 0.001480375 -0.000388636 -0.000142261 8 1 0.001479526 0.000388313 -0.000144481 9 6 -0.022875232 0.000006126 -0.021285024 10 6 0.004288946 -0.014622421 0.020479862 11 6 0.004302399 0.014610622 0.020464853 12 1 0.008494838 -0.000000951 -0.002828257 13 1 0.000567154 -0.000000413 0.007630211 14 8 0.003999631 -0.018073303 -0.000472573 15 8 0.003988769 0.018078358 -0.000482989 16 1 0.000366117 0.003917044 -0.011762275 17 1 0.000364612 -0.003913451 -0.011769386 18 1 -0.001646362 -0.000151179 0.003604690 19 1 -0.001649818 0.000155269 0.003609205 20 1 0.000763612 0.000225042 0.004952973 21 1 0.005670825 -0.002516110 -0.003751241 22 1 0.000764497 -0.000224326 0.004953375 23 1 0.005670677 0.002516333 -0.003754828 ------------------------------------------------------------------- Cartesian Forces: Max 0.022875232 RMS 0.009294120 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015481613 RMS 0.003590949 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 --- -0.04159 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03606 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07279 0.07504 Eigenvalues --- 0.07652 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09587 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11897 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23562 0.25504 0.25895 0.26152 0.28653 Eigenvalues --- 0.29815 0.29994 0.30414 0.31514 0.31910 Eigenvalues --- 0.32176 0.32740 0.33970 0.35271 0.35273 Eigenvalues --- 0.35974 0.36063 0.37418 0.38793 0.39130 Eigenvalues --- 0.41548 0.41728 0.43886 Eigenvectors required to have negative eigenvalues: R12 R3 D73 D75 D82 1 -0.55186 -0.55184 -0.18635 0.18633 0.14236 D79 R21 D10 D43 D11 1 -0.14234 0.13194 0.12186 -0.12185 0.12041 RFO step: Lambda0=4.211262502D-03 Lambda=-1.19715193D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03932418 RMS(Int)= 0.00049667 Iteration 2 RMS(Cart)= 0.00048874 RMS(Int)= 0.00016079 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85367 0.00361 0.00000 0.00565 0.00560 2.85927 R2 2.62357 0.01191 0.00000 -0.00450 -0.00464 2.61893 R3 4.04783 0.00085 0.00000 0.18363 0.18375 4.23158 R4 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R5 2.91503 0.00338 0.00000 0.01878 0.01866 2.93369 R6 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R7 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08257 R8 2.85367 0.00361 0.00000 0.00565 0.00560 2.85927 R9 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R10 2.10003 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R11 2.62357 0.01191 0.00000 -0.00451 -0.00465 2.61893 R12 4.04810 0.00085 0.00000 0.18357 0.18369 4.23179 R13 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R14 2.66064 -0.01156 0.00000 0.00280 0.00251 2.66315 R15 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R16 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R17 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R18 2.07333 -0.00177 0.00000 0.00231 0.00231 2.07564 R19 2.74590 -0.01548 0.00000 -0.04370 -0.04350 2.70240 R20 2.74587 -0.01547 0.00000 -0.04368 -0.04347 2.70239 R21 2.64439 0.00246 0.00000 -0.02293 -0.02278 2.62161 R22 2.66727 -0.00893 0.00000 -0.03078 -0.03087 2.63640 R23 2.02814 0.00529 0.00000 0.00886 0.00886 2.03699 R24 2.66724 -0.00892 0.00000 -0.03076 -0.03084 2.63640 R25 2.02812 0.00530 0.00000 0.00887 0.00887 2.03699 A1 2.09456 0.00006 0.00000 0.00583 0.00598 2.10054 A2 1.66234 0.00101 0.00000 -0.01267 -0.01283 1.64950 A3 2.01604 -0.00078 0.00000 0.00427 0.00426 2.02030 A4 1.70214 0.00253 0.00000 0.00326 0.00327 1.70541 A5 2.09653 -0.00076 0.00000 -0.00752 -0.00767 2.08886 A6 1.71226 0.00001 0.00000 0.00309 0.00328 1.71554 A7 1.96889 -0.00150 0.00000 -0.00031 -0.00051 1.96838 A8 1.93893 -0.00149 0.00000 -0.00834 -0.00827 1.93066 A9 1.87875 0.00169 0.00000 0.00319 0.00325 1.88200 A10 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A11 1.90604 0.00023 0.00000 -0.00330 -0.00316 1.90288 A12 1.83856 -0.00054 0.00000 -0.00058 -0.00061 1.83795 A13 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A14 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A15 1.90604 0.00023 0.00000 -0.00330 -0.00316 1.90288 A16 1.93895 -0.00149 0.00000 -0.00835 -0.00827 1.93068 A17 1.87871 0.00169 0.00000 0.00320 0.00326 1.88197 A18 1.83857 -0.00054 0.00000 -0.00058 -0.00061 1.83795 A19 2.09451 0.00006 0.00000 0.00584 0.00599 2.10050 A20 1.66234 0.00101 0.00000 -0.01267 -0.01283 1.64951 A21 2.01604 -0.00078 0.00000 0.00428 0.00426 2.02031 A22 1.70219 0.00253 0.00000 0.00323 0.00324 1.70543 A23 2.09651 -0.00076 0.00000 -0.00751 -0.00766 2.08885 A24 1.71234 0.00001 0.00000 0.00306 0.00325 1.71559 A25 2.06025 -0.00030 0.00000 0.00496 0.00481 2.06505 A26 2.10992 -0.00011 0.00000 -0.00751 -0.00760 2.10232 A27 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09468 A28 2.06026 -0.00030 0.00000 0.00495 0.00479 2.06505 A29 2.10992 -0.00011 0.00000 -0.00752 -0.00760 2.10232 A30 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09469 A31 2.03076 -0.00764 0.00000 -0.07379 -0.07371 1.95706 A32 1.89740 0.00171 0.00000 0.01535 0.01505 1.91245 A33 1.89742 0.00171 0.00000 0.01533 0.01503 1.91245 A34 1.88611 0.00076 0.00000 0.01880 0.01841 1.90452 A35 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A36 1.85876 0.00363 0.00000 0.01215 0.01205 1.87081 A37 1.88246 -0.00061 0.00000 -0.00882 -0.00860 1.87386 A38 1.77872 0.00558 0.00000 0.01676 0.01668 1.79540 A39 1.53318 0.00225 0.00000 0.00132 0.00049 1.53367 A40 1.90623 -0.00306 0.00000 -0.00137 -0.00145 1.90477 A41 2.29955 -0.00319 0.00000 -0.03814 -0.03822 2.26133 A42 1.94738 0.00302 0.00000 0.03834 0.03847 1.98585 A43 1.88262 -0.00062 0.00000 -0.00888 -0.00866 1.87396 A44 1.77881 0.00558 0.00000 0.01674 0.01665 1.79546 A45 1.53315 0.00226 0.00000 0.00133 0.00049 1.53365 A46 1.90618 -0.00306 0.00000 -0.00135 -0.00143 1.90475 A47 2.29950 -0.00319 0.00000 -0.03812 -0.03820 2.26130 A48 1.94736 0.00302 0.00000 0.03834 0.03847 1.98583 A49 1.86980 0.00119 0.00000 -0.00282 -0.00282 1.86698 A50 1.86977 0.00120 0.00000 -0.00280 -0.00281 1.86696 D1 -0.58823 -0.00301 0.00000 0.01882 0.01874 -0.56949 D2 -2.76289 -0.00298 0.00000 0.01339 0.01342 -2.74947 D3 1.51577 -0.00251 0.00000 0.01667 0.01667 1.53244 D4 1.18892 0.00059 0.00000 0.01618 0.01598 1.20489 D5 -0.98574 0.00062 0.00000 0.01074 0.01066 -0.97508 D6 -2.99027 0.00109 0.00000 0.01403 0.01391 -2.97635 D7 2.96177 0.00097 0.00000 0.01407 0.01395 2.97572 D8 0.78711 0.00100 0.00000 0.00863 0.00863 0.79575 D9 -1.21741 0.00147 0.00000 0.01191 0.01188 -1.20553 D10 0.61824 0.00355 0.00000 -0.01808 -0.01805 0.60019 D11 -2.71467 0.00202 0.00000 -0.04604 -0.04606 -2.76073 D12 -1.13637 0.00079 0.00000 -0.00654 -0.00633 -1.14270 D13 1.81390 -0.00074 0.00000 -0.03450 -0.03434 1.77956 D14 -2.95063 -0.00061 0.00000 -0.01016 -0.01012 -2.96075 D15 -0.00036 -0.00214 0.00000 -0.03813 -0.03813 -0.03848 D16 -1.11668 -0.00138 0.00000 -0.00774 -0.00775 -1.12443 D17 -3.12253 -0.00025 0.00000 -0.01043 -0.01031 -3.13284 D18 1.21284 -0.00406 0.00000 -0.05065 -0.05072 1.16213 D19 0.99949 -0.00063 0.00000 -0.00381 -0.00371 0.99578 D20 -1.00637 0.00049 0.00000 -0.00650 -0.00626 -1.01263 D21 -2.95418 -0.00331 0.00000 -0.04672 -0.04667 -3.00085 D22 3.12903 -0.00079 0.00000 -0.01006 -0.01004 3.11899 D23 1.12318 0.00034 0.00000 -0.01274 -0.01260 1.11058 D24 -0.82463 -0.00347 0.00000 -0.05297 -0.05301 -0.87764 D25 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D26 -2.18126 0.00176 0.00000 0.00414 0.00421 -2.17705 D27 2.08814 0.00132 0.00000 0.00158 0.00162 2.08977 D28 2.18096 -0.00176 0.00000 -0.00412 -0.00419 2.17677 D29 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 D30 -2.01395 -0.00044 0.00000 -0.00254 -0.00257 -2.01652 D31 -2.08845 -0.00132 0.00000 -0.00157 -0.00161 -2.09006 D32 2.01361 0.00044 0.00000 0.00257 0.00260 2.01621 D33 -0.00018 0.00000 0.00000 0.00002 0.00002 -0.00016 D34 0.58846 0.00301 0.00000 -0.01884 -0.01876 0.56969 D35 -1.18875 -0.00059 0.00000 -0.01617 -0.01597 -1.20472 D36 -2.96170 -0.00097 0.00000 -0.01403 -0.01391 -2.97561 D37 2.76313 0.00298 0.00000 -0.01341 -0.01345 2.74968 D38 0.98593 -0.00062 0.00000 -0.01074 -0.01066 0.97527 D39 -0.78702 -0.00100 0.00000 -0.00860 -0.00860 -0.79562 D40 -1.51553 0.00251 0.00000 -0.01669 -0.01670 -1.53223 D41 2.99045 -0.00109 0.00000 -0.01402 -0.01391 2.97655 D42 1.21751 -0.00147 0.00000 -0.01188 -0.01185 1.20566 D43 -0.61834 -0.00355 0.00000 0.01813 0.01810 -0.60024 D44 2.71463 -0.00202 0.00000 0.04605 0.04607 2.76069 D45 1.13629 -0.00079 0.00000 0.00658 0.00637 1.14266 D46 -1.81393 0.00074 0.00000 0.03450 0.03434 -1.77959 D47 2.95068 0.00061 0.00000 0.01016 0.01011 2.96078 D48 0.00046 0.00214 0.00000 0.03807 0.03807 0.03853 D49 1.11685 0.00138 0.00000 0.00774 0.00775 1.12460 D50 3.12266 0.00025 0.00000 0.01043 0.01031 3.13297 D51 -1.21269 0.00406 0.00000 0.05065 0.05072 -1.16197 D52 -0.99927 0.00063 0.00000 0.00380 0.00369 -0.99558 D53 1.00653 -0.00050 0.00000 0.00649 0.00626 1.01279 D54 2.95437 0.00331 0.00000 0.04672 0.04667 3.00103 D55 -3.12883 0.00079 0.00000 0.01005 0.01004 -3.11880 D56 -1.12303 -0.00034 0.00000 0.01274 0.01260 -1.11043 D57 0.82481 0.00347 0.00000 0.05296 0.05301 0.87781 D58 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D59 -2.95172 0.00155 0.00000 0.02833 0.02846 -2.92326 D60 2.95172 -0.00155 0.00000 -0.02836 -0.02849 2.92323 D61 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D62 -1.88928 -0.00396 0.00000 -0.05221 -0.05244 -1.94171 D63 2.17523 0.00393 0.00000 0.01703 0.01730 2.19254 D64 0.15236 0.00084 0.00000 -0.02008 -0.02008 0.13228 D65 1.88929 0.00396 0.00000 0.05220 0.05242 1.94171 D66 -2.17520 -0.00393 0.00000 -0.01706 -0.01734 -2.19254 D67 -0.15233 -0.00084 0.00000 0.02005 0.02006 -0.13228 D68 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D69 1.91986 0.00473 0.00000 0.01443 0.01438 1.93424 D70 -1.80784 -0.00091 0.00000 0.02778 0.02745 -1.78039 D71 -1.91994 -0.00473 0.00000 -0.01446 -0.01441 -1.93435 D72 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D73 2.55552 -0.00564 0.00000 0.01331 0.01303 2.56855 D74 1.80750 0.00091 0.00000 -0.02771 -0.02738 1.78012 D75 -2.55570 0.00564 0.00000 -0.01329 -0.01301 -2.56871 D76 -0.00022 0.00000 0.00000 0.00006 0.00006 -0.00016 D77 -1.89197 -0.00059 0.00000 -0.01092 -0.01100 -1.90297 D78 0.09628 0.00019 0.00000 -0.01343 -0.01333 0.08295 D79 2.77831 -0.00602 0.00000 -0.02789 -0.02799 2.75032 D80 1.89212 0.00059 0.00000 0.01091 0.01099 1.90311 D81 -0.09634 -0.00019 0.00000 0.01348 0.01339 -0.08295 D82 -2.77816 0.00602 0.00000 0.02788 0.02797 -2.75019 Item Value Threshold Converged? Maximum Force 0.015482 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190993 0.001800 NO RMS Displacement 0.039280 0.001200 NO Predicted change in Energy=-4.009174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032298 1.362070 0.324799 2 6 0 -2.098516 0.776133 -0.574758 3 6 0 -2.098534 -0.776308 -0.574572 4 6 0 -1.032216 -1.362062 0.324987 5 6 0 -0.656578 -0.704545 1.485685 6 6 0 -0.656626 0.704734 1.485589 7 1 0 -0.179637 -1.248262 2.297187 8 1 0 -0.179738 1.248596 2.297026 9 6 0 2.441804 -0.000010 0.278391 10 6 0 0.672435 -0.693637 -0.964253 11 6 0 0.672395 0.693659 -0.964200 12 1 0 2.338979 -0.000056 1.370388 13 1 0 3.493574 0.000029 -0.038190 14 8 0 1.789232 1.150956 -0.264252 15 8 0 1.789287 -1.150959 -0.264349 16 1 0 0.319938 -1.380203 -1.716787 17 1 0 0.319968 1.380235 -1.716755 18 1 0 -0.880570 -2.437010 0.241066 19 1 0 -0.880693 2.437011 0.240718 20 1 0 -2.001276 1.169284 -1.597824 21 1 0 -3.076900 1.135473 -0.216771 22 1 0 -2.001462 -1.169703 -1.597559 23 1 0 -3.076870 -1.135539 -0.216340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513059 0.000000 3 C 2.553114 1.552441 0.000000 4 C 2.724132 2.553118 1.513059 0.000000 5 C 2.399942 2.918393 2.515759 1.385876 0.000000 6 C 1.385877 2.515785 2.918364 2.399940 1.409279 7 H 3.381002 4.003540 3.485958 2.151607 1.087031 8 H 2.151607 3.485982 4.003509 3.381004 2.168043 9 C 3.731863 4.684524 4.684534 3.731779 3.399103 10 C 2.965418 3.160712 2.799456 2.239367 2.787219 11 C 2.239257 2.799360 3.160801 2.965416 3.118185 12 H 3.783405 4.906875 4.906827 3.783236 3.079442 13 H 4.740299 5.671129 5.671161 4.740249 4.476871 14 O 2.890084 3.918098 4.350330 3.824007 3.533717 15 O 3.824102 4.350293 3.918131 2.890114 3.040421 16 H 3.676504 3.435539 2.741961 2.448977 3.415541 17 H 2.448857 2.741927 3.435755 3.676589 3.944055 18 H 3.803031 3.531748 2.215092 1.088831 2.144920 19 H 1.088830 2.215087 3.531749 3.803027 3.386671 20 H 2.161612 1.100313 2.200417 3.323250 3.850646 21 H 2.127215 1.102051 2.177184 3.272906 3.484534 22 H 3.323344 2.200412 1.100311 2.161625 3.395803 23 H 3.272791 2.177184 1.102052 2.127195 2.990060 6 7 8 9 10 6 C 0.000000 7 H 2.168041 0.000000 8 H 1.087031 2.496858 0.000000 9 C 3.399156 3.536329 3.536437 0.000000 10 C 3.118265 3.416230 3.890297 2.270672 0.000000 11 C 2.787093 3.890200 3.416091 2.270687 1.387297 12 H 3.079554 2.959797 2.960021 1.096827 2.951097 13 H 4.476904 4.528210 4.528285 1.098382 3.049195 14 O 3.040277 4.024135 3.232108 1.430047 2.267104 15 O 3.533889 3.232274 4.024371 1.430045 1.395122 16 H 3.944091 4.047094 4.823997 3.223040 1.077930 17 H 3.415413 4.823933 4.046909 3.223023 2.234153 18 H 3.386671 2.476299 4.278063 4.120501 2.627540 19 H 2.144923 4.278058 2.476302 4.120616 3.696637 20 H 3.395781 4.932951 4.300482 4.962700 3.319732 21 H 2.990199 4.516227 3.837384 5.656024 4.238147 22 H 3.850701 4.300495 4.933015 4.962861 2.788806 23 H 3.484358 3.837249 4.516025 5.655966 3.848629 11 12 13 14 15 11 C 0.000000 12 H 2.951108 0.000000 13 H 3.049207 1.821313 0.000000 14 O 1.395124 2.073427 2.068941 0.000000 15 O 2.267124 2.073428 2.068940 2.301915 0.000000 16 H 2.234170 3.938525 3.846387 3.267331 2.078730 17 H 1.077929 3.938535 3.846339 2.078718 3.267311 18 H 3.696682 4.192804 5.015005 4.500743 3.006245 19 H 2.627392 4.193058 5.015066 3.006233 4.500824 20 H 2.788587 5.386599 5.830351 4.018296 4.640048 21 H 3.848515 5.756756 6.670251 4.866389 5.376784 22 H 3.320056 5.386669 5.830551 4.640315 4.018405 23 H 4.238190 5.756600 6.670231 5.376738 4.866419 16 17 18 19 20 16 H 0.000000 17 H 2.760438 0.000000 18 H 2.528092 4.454853 0.000000 19 H 4.454712 2.527858 4.874020 0.000000 20 H 3.449937 2.333842 4.200340 2.498614 0.000000 21 H 4.485218 3.721367 4.218544 2.593573 1.750834 22 H 2.333971 3.450425 2.498601 4.200448 2.338987 23 H 3.721492 4.485407 2.593604 4.218436 2.894410 21 22 23 21 H 0.000000 22 H 2.894301 0.000000 23 H 2.271012 1.750838 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 1.042341 -1.362075 0.294372 2 6 0 2.082256 -0.776142 -0.635469 3 6 0 2.082287 0.776299 -0.635282 4 6 0 1.042278 1.362057 0.294565 5 6 0 0.700165 0.704541 1.465582 6 6 0 0.700203 -0.704738 1.465485 7 1 0 0.246756 1.248259 2.290463 8 1 0 0.246840 -1.248598 2.290297 9 6 0 -2.431653 0.000022 0.347873 10 6 0 -0.698741 0.693642 -0.945130 11 6 0 -0.698706 -0.693654 -0.945079 12 1 0 -2.297473 0.000067 1.436462 13 1 0 -3.492090 -0.000011 0.061664 14 8 0 -1.794959 -1.150946 -0.213310 15 8 0 -1.795005 1.150968 -0.213403 16 1 0 -0.368023 1.380206 -1.707488 17 1 0 -0.368066 -1.380231 -1.707457 18 1 0 0.888287 2.437006 0.215040 19 1 0 0.888376 -2.437015 0.214684 20 1 0 1.955639 -1.169292 -1.655316 21 1 0 3.070527 -1.135488 -0.305761 22 1 0 1.955844 1.169695 -1.655054 23 1 0 3.070521 1.135524 -0.305327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376737 1.0404490 0.9659680 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 653.9168712331 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= 1.04D-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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.000001 -0.013863 0.000003 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121372 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 0.004615567 -0.000728276 -0.006800028 2 6 -0.004719410 0.002877820 0.000218726 3 6 -0.004719065 -0.002878021 0.000219890 4 6 0.004609625 0.000725658 -0.006797365 5 6 -0.002929243 0.004703806 0.004931007 6 6 -0.002935071 -0.004702919 0.004937165 7 1 0.000908790 -0.000056946 -0.000293365 8 1 0.000908675 0.000056803 -0.000293990 9 6 -0.005959482 0.000001362 -0.006580513 10 6 0.000433341 -0.006632922 0.006953656 11 6 0.000440793 0.006630559 0.006945163 12 1 0.002962866 -0.000000287 -0.000671280 13 1 0.000467400 -0.000000287 0.002489748 14 8 0.001791305 -0.004427344 -0.000190022 15 8 0.001789764 0.004428538 -0.000192847 16 1 0.000161435 0.002435724 -0.004632893 17 1 0.000160122 -0.002435009 -0.004634858 18 1 -0.000903452 -0.000170784 0.001924095 19 1 -0.000905676 0.000172253 0.001926419 20 1 0.000431897 0.000035997 0.001382553 21 1 0.001478806 -0.000606375 -0.001111289 22 1 0.000432495 -0.000035865 0.001382641 23 1 0.001478518 0.000606515 -0.001112614 ------------------------------------------------------------------- Cartesian Forces: Max 0.006953656 RMS 0.003207914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003888462 RMS 0.001174529 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 --- -0.04018 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07279 0.07504 Eigenvalues --- 0.07639 0.07910 0.08526 0.09236 0.09515 Eigenvalues --- 0.09551 0.10089 0.10656 0.10977 0.11814 Eigenvalues --- 0.11890 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25517 0.25894 0.26145 0.28658 Eigenvalues --- 0.29814 0.29992 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32740 0.33970 0.35271 0.35273 Eigenvalues --- 0.35974 0.36065 0.37513 0.38793 0.39129 Eigenvalues --- 0.41545 0.41744 0.43867 Eigenvectors required to have negative eigenvalues: R3 R12 D73 D75 D82 1 -0.55902 -0.55901 -0.17961 0.17959 0.14575 D79 R21 D10 D43 D11 1 -0.14574 0.12718 0.11964 -0.11962 0.11606 RFO step: Lambda0=5.895733316D-04 Lambda=-2.36905080D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505645 RMS(Int)= 0.00048795 Iteration 2 RMS(Cart)= 0.00053733 RMS(Int)= 0.00009788 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R2 2.61893 0.00389 0.00000 -0.00449 -0.00454 2.61439 R3 4.23158 0.00086 0.00000 0.11066 0.11069 4.34227 R4 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R5 2.93369 0.00108 0.00000 0.01023 0.01022 2.94390 R6 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R7 2.08257 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R8 2.85927 0.00122 0.00000 0.00297 0.00297 2.86223 R9 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R10 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R11 2.61893 0.00389 0.00000 -0.00449 -0.00454 2.61439 R12 4.23179 0.00085 0.00000 0.11048 0.11051 4.34230 R13 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R14 2.66315 -0.00349 0.00000 0.00357 0.00347 2.66662 R15 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R16 2.05419 0.00021 0.00000 0.00080 0.00080 2.05499 R17 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 R18 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07829 R19 2.70240 -0.00359 0.00000 -0.01187 -0.01183 2.69057 R20 2.70239 -0.00359 0.00000 -0.01188 -0.01184 2.69056 R21 2.62161 0.00190 0.00000 -0.00996 -0.00989 2.61172 R22 2.63640 -0.00146 0.00000 -0.01137 -0.01139 2.62501 R23 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R24 2.63640 -0.00146 0.00000 -0.01138 -0.01140 2.62501 R25 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 A1 2.10054 -0.00011 0.00000 0.00308 0.00314 2.10368 A2 1.64950 0.00032 0.00000 -0.00913 -0.00921 1.64030 A3 2.02030 -0.00020 0.00000 0.00406 0.00410 2.02440 A4 1.70541 0.00113 0.00000 0.00246 0.00249 1.70790 A5 2.08886 -0.00032 0.00000 -0.00968 -0.00978 2.07907 A6 1.71554 0.00007 0.00000 0.01324 0.01333 1.72887 A7 1.96838 -0.00044 0.00000 0.00027 0.00019 1.96856 A8 1.93066 -0.00058 0.00000 -0.00579 -0.00576 1.92490 A9 1.88200 0.00060 0.00000 0.00300 0.00303 1.88503 A10 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A11 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A12 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83822 A13 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A14 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A15 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A16 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A17 1.88197 0.00060 0.00000 0.00302 0.00304 1.88501 A18 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A19 2.10050 -0.00011 0.00000 0.00309 0.00315 2.10365 A20 1.64951 0.00032 0.00000 -0.00911 -0.00920 1.64031 A21 2.02031 -0.00020 0.00000 0.00406 0.00410 2.02441 A22 1.70543 0.00113 0.00000 0.00245 0.00248 1.70792 A23 2.08885 -0.00032 0.00000 -0.00968 -0.00978 2.07907 A24 1.71559 0.00006 0.00000 0.01320 0.01329 1.72888 A25 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A26 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A27 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A28 2.06505 -0.00011 0.00000 0.00317 0.00311 2.06816 A29 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A30 2.09469 0.00005 0.00000 -0.00332 -0.00351 2.09117 A31 1.95706 -0.00267 0.00000 -0.03494 -0.03493 1.92212 A32 1.91245 0.00062 0.00000 0.00442 0.00446 1.91690 A33 1.91245 0.00062 0.00000 0.00442 0.00446 1.91691 A34 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A35 1.90452 0.00032 0.00000 0.00996 0.00990 1.91443 A36 1.87081 0.00096 0.00000 0.00813 0.00774 1.87855 A37 1.87386 -0.00033 0.00000 -0.00517 -0.00510 1.86876 A38 1.79540 0.00236 0.00000 0.01209 0.01208 1.80748 A39 1.53367 0.00094 0.00000 0.01028 0.00993 1.54359 A40 1.90477 -0.00104 0.00000 0.00227 0.00213 1.90691 A41 2.26133 -0.00151 0.00000 -0.03792 -0.03788 2.22345 A42 1.98585 0.00117 0.00000 0.02799 0.02792 2.01377 A43 1.87396 -0.00034 0.00000 -0.00526 -0.00519 1.86877 A44 1.79546 0.00236 0.00000 0.01206 0.01206 1.80752 A45 1.53365 0.00095 0.00000 0.01025 0.00989 1.54353 A46 1.90475 -0.00104 0.00000 0.00229 0.00216 1.90691 A47 2.26130 -0.00151 0.00000 -0.03788 -0.03784 2.22345 A48 1.98583 0.00117 0.00000 0.02801 0.02795 2.01378 A49 1.86698 0.00056 0.00000 -0.00233 -0.00278 1.86420 A50 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86420 D1 -0.56949 -0.00117 0.00000 0.01218 0.01216 -0.55733 D2 -2.74947 -0.00111 0.00000 0.01413 0.01413 -2.73533 D3 1.53244 -0.00098 0.00000 0.01516 0.01515 1.54759 D4 1.20489 0.00033 0.00000 0.01009 0.01004 1.21493 D5 -0.97508 0.00039 0.00000 0.01204 0.01202 -0.96306 D6 -2.97635 0.00052 0.00000 0.01307 0.01303 -2.96332 D7 2.97572 0.00053 0.00000 0.02107 0.02106 2.99678 D8 0.79575 0.00059 0.00000 0.02302 0.02304 0.81878 D9 -1.20553 0.00072 0.00000 0.02404 0.02405 -1.18148 D10 0.60019 0.00134 0.00000 -0.01193 -0.01192 0.58827 D11 -2.76073 0.00062 0.00000 -0.04241 -0.04242 -2.80315 D12 -1.14270 0.00029 0.00000 -0.00339 -0.00331 -1.14601 D13 1.77956 -0.00043 0.00000 -0.03387 -0.03381 1.74575 D14 -2.96075 -0.00040 0.00000 -0.01787 -0.01780 -2.97855 D15 -0.03848 -0.00112 0.00000 -0.04835 -0.04830 -0.08678 D16 -1.12443 -0.00043 0.00000 -0.00447 -0.00449 -1.12892 D17 -3.13284 -0.00020 0.00000 -0.01040 -0.01027 3.14008 D18 1.16213 -0.00176 0.00000 -0.04231 -0.04235 1.11978 D19 0.99578 -0.00028 0.00000 -0.00277 -0.00274 0.99304 D20 -1.01263 -0.00004 0.00000 -0.00870 -0.00852 -1.02115 D21 -3.00085 -0.00161 0.00000 -0.04060 -0.04060 -3.04145 D22 3.11899 -0.00030 0.00000 -0.00893 -0.00891 3.11008 D23 1.11058 -0.00007 0.00000 -0.01485 -0.01469 1.09588 D24 -0.87764 -0.00164 0.00000 -0.04676 -0.04677 -0.92441 D25 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D26 -2.17705 0.00067 0.00000 0.00612 0.00614 -2.17091 D27 2.08977 0.00050 0.00000 0.00440 0.00441 2.09418 D28 2.17677 -0.00067 0.00000 -0.00607 -0.00609 2.17068 D29 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00012 D30 -2.01652 -0.00017 0.00000 -0.00168 -0.00170 -2.01822 D31 -2.09006 -0.00050 0.00000 -0.00436 -0.00436 -2.09442 D32 2.01621 0.00017 0.00000 0.00174 0.00176 2.01797 D33 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00013 D34 0.56969 0.00117 0.00000 -0.01221 -0.01219 0.55750 D35 -1.20472 -0.00033 0.00000 -0.01013 -0.01007 -1.21479 D36 -2.97561 -0.00053 0.00000 -0.02106 -0.02106 -2.99666 D37 2.74968 0.00111 0.00000 -0.01417 -0.01417 2.73551 D38 0.97527 -0.00039 0.00000 -0.01209 -0.01206 0.96321 D39 -0.79562 -0.00059 0.00000 -0.02302 -0.02304 -0.81866 D40 -1.53223 0.00098 0.00000 -0.01519 -0.01519 -1.54741 D41 2.97655 -0.00052 0.00000 -0.01311 -0.01307 2.96347 D42 1.20566 -0.00072 0.00000 -0.02404 -0.02405 1.18161 D43 -0.60024 -0.00134 0.00000 0.01196 0.01195 -0.58830 D44 2.76069 -0.00062 0.00000 0.04241 0.04242 2.80311 D45 1.14266 -0.00029 0.00000 0.00343 0.00335 1.14601 D46 -1.77959 0.00043 0.00000 0.03388 0.03382 -1.74577 D47 2.96078 0.00040 0.00000 0.01786 0.01779 2.97858 D48 0.03853 0.00112 0.00000 0.04831 0.04827 0.08680 D49 1.12460 0.00043 0.00000 0.00444 0.00445 1.12905 D50 3.13297 0.00020 0.00000 0.01038 0.01026 -3.13996 D51 -1.16197 0.00176 0.00000 0.04228 0.04232 -1.11965 D52 -0.99558 0.00028 0.00000 0.00273 0.00269 -0.99289 D53 1.01279 0.00004 0.00000 0.00867 0.00850 1.02129 D54 3.00103 0.00161 0.00000 0.04057 0.04056 3.04159 D55 -3.11880 0.00030 0.00000 0.00889 0.00887 -3.10993 D56 -1.11043 0.00007 0.00000 0.01483 0.01467 -1.09576 D57 0.87781 0.00164 0.00000 0.04673 0.04674 0.92455 D58 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D59 -2.92326 0.00073 0.00000 0.03064 0.03070 -2.89256 D60 2.92323 -0.00073 0.00000 -0.03065 -0.03070 2.89253 D61 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 -1.94171 -0.00147 0.00000 -0.06283 -0.06281 -2.00452 D63 2.19254 0.00124 0.00000 -0.02875 -0.02871 2.16383 D64 0.13228 0.00015 0.00000 -0.05043 -0.05043 0.08185 D65 1.94171 0.00147 0.00000 0.06280 0.06278 2.00449 D66 -2.19254 -0.00124 0.00000 0.02872 0.02868 -2.16385 D67 -0.13228 -0.00015 0.00000 0.05041 0.05040 -0.08188 D68 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 D69 1.93424 0.00208 0.00000 0.01246 0.01243 1.94667 D70 -1.78039 -0.00026 0.00000 0.00936 0.00930 -1.77108 D71 -1.93435 -0.00208 0.00000 -0.01248 -0.01244 -1.94679 D72 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D73 2.56855 -0.00234 0.00000 -0.00315 -0.00316 2.56539 D74 1.78012 0.00026 0.00000 -0.00918 -0.00913 1.77099 D75 -2.56871 0.00234 0.00000 0.00326 0.00327 -2.56545 D76 -0.00016 0.00000 0.00000 0.00015 0.00014 -0.00001 D77 -1.90297 -0.00032 0.00000 -0.03273 -0.03270 -1.93567 D78 0.08295 0.00001 0.00000 -0.03187 -0.03176 0.05119 D79 2.75032 -0.00275 0.00000 -0.05690 -0.05717 2.69316 D80 1.90311 0.00032 0.00000 0.03268 0.03265 1.93576 D81 -0.08295 -0.00001 0.00000 0.03193 0.03182 -0.05113 D82 -2.75019 0.00275 0.00000 0.05681 0.05707 -2.69312 Item Value Threshold Converged? Maximum Force 0.003888 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217490 0.001800 NO RMS Displacement 0.035031 0.001200 NO Predicted change in Energy=-9.747044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065644 1.365642 0.348157 2 6 0 -2.110440 0.778842 -0.578216 3 6 0 -2.110450 -0.779005 -0.578050 4 6 0 -1.065557 -1.365621 0.348330 5 6 0 -0.705839 -0.705462 1.509708 6 6 0 -0.705898 0.705654 1.509621 7 1 0 -0.213125 -1.246084 2.314396 8 1 0 -0.213235 1.246416 2.314246 9 6 0 2.486622 -0.000008 0.241875 10 6 0 0.701431 -0.691037 -0.956582 11 6 0 0.701433 0.691025 -0.956587 12 1 0 2.454070 -0.000020 1.338599 13 1 0 3.530004 0.000006 -0.105805 14 8 0 1.813312 1.149174 -0.261315 15 8 0 1.813338 -1.149186 -0.261347 16 1 0 0.339083 -1.347135 -1.734668 17 1 0 0.339101 1.347125 -1.734678 18 1 0 -0.923349 -2.443279 0.285626 19 1 0 -0.923502 2.443301 0.285317 20 1 0 -1.982198 1.173099 -1.595245 21 1 0 -3.095574 1.137770 -0.249757 22 1 0 -1.982339 -1.173478 -1.595011 23 1 0 -3.095546 -1.137850 -0.249386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.559100 1.557847 0.000000 4 C 2.731264 2.559100 1.514629 0.000000 5 C 2.401694 2.921556 2.517355 1.383476 0.000000 6 C 1.383474 2.517372 2.921532 2.401694 1.411116 7 H 3.378461 4.008408 3.490595 2.146239 1.087457 8 H 2.146234 3.490609 4.008383 3.378464 2.167895 9 C 3.807216 4.734146 4.734151 3.807126 3.506690 10 C 3.009124 3.195359 2.838608 2.297848 2.839578 11 C 2.297832 2.838575 3.195460 3.009129 3.164365 12 H 3.903126 5.011542 5.011507 3.902982 3.242214 13 H 4.815707 5.713526 5.713546 4.815637 4.588021 14 O 2.950713 3.953910 4.383390 3.870885 3.594763 15 O 3.870969 4.383348 3.953916 2.950693 3.111235 16 H 3.697375 3.443446 2.767806 2.512417 3.468369 17 H 2.512341 2.767780 3.443620 3.697429 3.978826 18 H 3.812091 3.540829 2.219224 1.088807 2.136749 19 H 1.088808 2.219220 3.540834 3.812091 3.385442 20 H 2.157303 1.098287 2.204959 3.326082 3.846923 21 H 2.128389 1.098728 2.179970 3.278055 3.493430 22 H 3.326164 2.204957 1.098285 2.157310 3.389361 23 H 3.277961 2.179969 1.098728 2.128380 2.998678 6 7 8 9 10 6 C 0.000000 7 H 2.167895 0.000000 8 H 1.087456 2.492500 0.000000 9 C 3.506755 3.624457 3.624573 0.000000 10 C 3.164408 3.441480 3.910071 2.258480 0.000000 11 C 2.839539 3.910005 3.441429 2.258482 1.382061 12 H 3.242317 3.101416 3.101613 1.097207 2.969361 13 H 4.588073 4.628297 4.628394 1.099785 3.033512 14 O 3.111165 4.059310 3.278699 1.423786 2.259658 15 O 3.594901 3.278780 4.059507 1.423782 1.389097 16 H 3.978862 4.087795 4.839966 3.214560 1.080360 17 H 3.468283 4.839906 4.087665 3.214557 2.211520 18 H 3.385444 2.460407 4.270060 4.195163 2.693203 19 H 2.136748 4.270054 2.460400 4.195306 3.742565 20 H 3.389343 4.926191 4.291704 4.972077 3.329378 21 H 2.998781 4.534992 3.859247 5.718143 4.273333 22 H 3.846971 4.291719 4.926247 4.972203 2.800529 23 H 3.493284 3.859151 4.534826 5.718096 3.888033 11 12 13 14 15 11 C 0.000000 12 H 2.969370 0.000000 13 H 3.033505 1.801094 0.000000 14 O 1.389093 2.071459 2.071667 0.000000 15 O 2.259661 2.071461 2.071661 2.298360 0.000000 16 H 2.211515 3.966467 3.827527 3.252027 2.093630 17 H 1.080360 3.966475 3.827509 2.093629 3.252022 18 H 3.742576 4.299445 5.094626 4.549086 3.076250 19 H 2.693179 4.299676 5.094741 3.076317 4.549187 20 H 2.800385 5.446478 5.829147 4.023163 4.645255 21 H 3.887988 5.883535 6.724100 4.908913 5.415507 22 H 3.329653 5.446540 5.829300 4.645474 4.023235 23 H 4.273402 5.883416 6.724080 5.415488 4.908912 16 17 18 19 20 16 H 0.000000 17 H 2.694259 0.000000 18 H 2.622376 4.476893 0.000000 19 H 4.476814 2.622241 4.886580 0.000000 20 H 3.429193 2.331985 4.211536 2.504149 0.000000 21 H 4.491835 3.747774 4.222453 2.590099 1.746766 22 H 2.332094 3.429582 2.504127 4.211634 2.346578 23 H 3.747871 4.491992 2.590140 4.222360 2.896785 21 22 23 21 H 0.000000 22 H 2.896699 0.000000 23 H 2.275619 1.746770 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 1.079799 -1.365642 0.295473 2 6 0 2.082530 -0.778848 -0.676281 3 6 0 2.082549 0.778998 -0.676125 4 6 0 1.079722 1.365621 0.295634 5 6 0 0.771809 0.705469 1.471811 6 6 0 0.771862 -0.705647 1.471730 7 1 0 0.315229 1.246096 2.297535 8 1 0 0.315329 -1.246404 2.297394 9 6 0 -2.473687 0.000012 0.346660 10 6 0 -0.743341 0.691032 -0.929712 11 6 0 -0.743346 -0.691030 -0.929709 12 1 0 -2.392579 0.000030 1.440865 13 1 0 -3.531447 -0.000002 0.045546 14 8 0 -1.823332 -1.149174 -0.185858 15 8 0 -1.823356 1.149187 -0.185903 16 1 0 -0.415820 1.347125 -1.723091 17 1 0 -0.415841 -1.347135 -1.723084 18 1 0 0.934878 2.443279 0.239285 19 1 0 0.935011 -2.443301 0.238998 20 1 0 1.909356 -1.173112 -1.686628 21 1 0 3.081247 -1.137776 -0.391786 22 1 0 1.909510 1.173466 -1.686414 23 1 0 3.081238 1.137843 -0.391428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282269 1.0116660 0.9431952 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 650.1578454447 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= 1.10D-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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000001 -0.008547 -0.000001 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149454 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -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 0.000535475 -0.000003299 -0.000933441 2 6 -0.000501186 0.000109471 0.000202216 3 6 -0.000500618 -0.000109210 0.000202439 4 6 0.000534612 0.000003575 -0.000932318 5 6 -0.000394008 0.000458168 0.000593167 6 6 -0.000394705 -0.000458704 0.000594730 7 1 -0.000031120 0.000000536 0.000052753 8 1 -0.000031280 -0.000000595 0.000052902 9 6 0.000491832 0.000000253 0.000082024 10 6 -0.000665499 -0.001223652 0.000489595 11 6 -0.000666514 0.001224232 0.000488387 12 1 0.000191665 -0.000000021 -0.000208632 13 1 0.000063165 0.000000086 -0.000240576 14 8 0.000624464 -0.000158237 0.000093806 15 8 0.000623563 0.000157595 0.000093935 16 1 0.000239128 0.000254401 -0.000523185 17 1 0.000239646 -0.000254908 -0.000524030 18 1 -0.000219377 -0.000046087 0.000260095 19 1 -0.000220096 0.000046332 0.000260751 20 1 0.000090347 -0.000019355 0.000022702 21 1 -0.000049958 0.000021757 -0.000074930 22 1 0.000090568 0.000019505 0.000022701 23 1 -0.000050104 -0.000021843 -0.000075092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224232 RMS 0.000399784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850003 RMS 0.000235618 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 --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01497 0.01597 0.02296 Eigenvalues --- 0.02371 0.02528 0.02840 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07199 0.07242 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09511 Eigenvalues --- 0.09513 0.10062 0.10656 0.10972 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23549 0.25511 0.25893 0.26126 0.28658 Eigenvalues --- 0.29807 0.29980 0.30415 0.31514 0.31908 Eigenvalues --- 0.32085 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39114 Eigenvalues --- 0.41540 0.41739 0.43852 Eigenvectors required to have negative eigenvalues: R12 R3 D75 D73 D79 1 -0.56208 -0.56206 0.17462 -0.17461 -0.15434 D82 R21 D10 D43 D1 1 0.15433 0.12449 0.11765 -0.11764 -0.11195 RFO step: Lambda0=7.288156821D-06 Lambda=-1.89406311D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02397783 RMS(Int)= 0.00047550 Iteration 2 RMS(Cart)= 0.00056999 RMS(Int)= 0.00011893 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00018 0.00000 0.00064 0.00067 2.86290 R2 2.61439 0.00051 0.00000 -0.00035 -0.00037 2.61401 R3 4.34227 0.00051 0.00000 0.02117 0.02116 4.36343 R4 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R5 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R6 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R7 2.07629 0.00003 0.00000 0.00012 0.00012 2.07642 R8 2.86223 0.00018 0.00000 0.00063 0.00066 2.86289 R9 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R10 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R11 2.61439 0.00051 0.00000 -0.00037 -0.00039 2.61400 R12 4.34230 0.00051 0.00000 0.02145 0.02144 4.36374 R13 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R14 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R15 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R16 2.05499 0.00002 0.00000 0.00001 0.00001 2.05500 R17 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R18 2.07829 0.00014 0.00000 0.00205 0.00205 2.08035 R19 2.69057 0.00007 0.00000 -0.00004 -0.00006 2.69051 R20 2.69056 0.00007 0.00000 -0.00001 -0.00003 2.69053 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.62501 0.00072 0.00000 0.00073 0.00073 2.62575 R23 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R24 2.62501 0.00072 0.00000 0.00077 0.00078 2.62578 R25 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 A1 2.10368 -0.00013 0.00000 0.00019 0.00019 2.10387 A2 1.64030 -0.00002 0.00000 -0.00097 -0.00101 1.63928 A3 2.02440 0.00000 0.00000 -0.00024 -0.00021 2.02420 A4 1.70790 0.00034 0.00000 -0.00019 -0.00016 1.70774 A5 2.07907 -0.00001 0.00000 -0.00176 -0.00179 2.07728 A6 1.72887 -0.00001 0.00000 0.00568 0.00569 1.73456 A7 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A8 1.92490 -0.00007 0.00000 -0.00135 -0.00135 1.92355 A9 1.88503 0.00007 0.00000 0.00081 0.00081 1.88584 A10 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A11 1.90354 -0.00002 0.00000 0.00127 0.00127 1.90481 A12 1.83822 0.00000 0.00000 -0.00002 -0.00002 1.83820 A13 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A14 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A15 1.90354 -0.00002 0.00000 0.00127 0.00126 1.90480 A16 1.92491 -0.00007 0.00000 -0.00137 -0.00136 1.92354 A17 1.88501 0.00007 0.00000 0.00083 0.00084 1.88585 A18 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83819 A19 2.10365 -0.00013 0.00000 0.00026 0.00025 2.10390 A20 1.64031 -0.00002 0.00000 -0.00105 -0.00110 1.63921 A21 2.02441 0.00000 0.00000 -0.00023 -0.00020 2.02420 A22 1.70792 0.00034 0.00000 -0.00028 -0.00025 1.70767 A23 2.07907 -0.00001 0.00000 -0.00175 -0.00178 2.07729 A24 1.72888 -0.00001 0.00000 0.00567 0.00568 1.73456 A25 2.06816 0.00000 0.00000 0.00066 0.00068 2.06884 A26 2.09643 0.00003 0.00000 0.00034 0.00033 2.09677 A27 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09069 A28 2.06816 0.00000 0.00000 0.00064 0.00066 2.06882 A29 2.09643 0.00003 0.00000 0.00036 0.00035 2.09677 A30 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91690 0.00009 0.00000 -0.00179 -0.00162 1.91528 A33 1.91691 0.00009 0.00000 -0.00181 -0.00165 1.91526 A34 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A35 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86876 -0.00012 0.00000 -0.00119 -0.00118 1.86758 A38 1.80748 0.00078 0.00000 0.00155 0.00167 1.80915 A39 1.54359 -0.00001 0.00000 0.00355 0.00351 1.54710 A40 1.90691 -0.00029 0.00000 0.00030 0.00009 1.90700 A41 2.22345 -0.00006 0.00000 -0.00597 -0.00591 2.21754 A42 2.01377 0.00004 0.00000 0.00360 0.00370 2.01748 A43 1.86877 -0.00012 0.00000 -0.00112 -0.00111 1.86766 A44 1.80752 0.00078 0.00000 0.00153 0.00165 1.80917 A45 1.54353 -0.00001 0.00000 0.00369 0.00366 1.54719 A46 1.90691 -0.00029 0.00000 0.00028 0.00007 1.90697 A47 2.22345 -0.00006 0.00000 -0.00603 -0.00597 2.21749 A48 2.01378 0.00004 0.00000 0.00356 0.00367 2.01745 A49 1.86420 0.00037 0.00000 0.00223 0.00141 1.86561 A50 1.86420 0.00037 0.00000 0.00223 0.00141 1.86561 D1 -0.55733 -0.00022 0.00000 0.00234 0.00235 -0.55499 D2 -2.73533 -0.00020 0.00000 0.00445 0.00445 -2.73088 D3 1.54759 -0.00020 0.00000 0.00475 0.00475 1.55234 D4 1.21493 0.00014 0.00000 0.00156 0.00157 1.21651 D5 -0.96306 0.00016 0.00000 0.00367 0.00368 -0.95938 D6 -2.96332 0.00016 0.00000 0.00397 0.00397 -2.95935 D7 2.99678 0.00011 0.00000 0.00741 0.00742 3.00420 D8 0.81878 0.00014 0.00000 0.00953 0.00953 0.82831 D9 -1.18148 0.00013 0.00000 0.00982 0.00982 -1.17166 D10 0.58827 0.00023 0.00000 -0.00252 -0.00251 0.58575 D11 -2.80315 0.00020 0.00000 -0.00018 -0.00019 -2.80334 D12 -1.14601 0.00008 0.00000 -0.00130 -0.00126 -1.14727 D13 1.74575 0.00005 0.00000 0.00104 0.00106 1.74682 D14 -2.97855 -0.00011 0.00000 -0.00737 -0.00735 -2.98590 D15 -0.08678 -0.00014 0.00000 -0.00504 -0.00503 -0.09182 D16 -1.12892 -0.00003 0.00000 -0.00027 -0.00030 -1.12921 D17 3.14008 -0.00001 0.00000 -0.00081 -0.00066 3.13942 D18 1.11978 -0.00012 0.00000 -0.00557 -0.00554 1.11424 D19 0.99304 -0.00011 0.00000 -0.00030 -0.00034 0.99270 D20 -1.02115 -0.00009 0.00000 -0.00085 -0.00070 -1.02186 D21 -3.04145 -0.00020 0.00000 -0.00560 -0.00558 -3.04703 D22 3.11008 -0.00003 0.00000 -0.00072 -0.00078 3.10930 D23 1.09588 -0.00001 0.00000 -0.00127 -0.00114 1.09474 D24 -0.92441 -0.00012 0.00000 -0.00602 -0.00602 -0.93044 D25 -0.00011 0.00000 0.00000 0.00022 0.00022 0.00011 D26 -2.17091 0.00007 0.00000 0.00252 0.00251 -2.16840 D27 2.09418 0.00007 0.00000 0.00241 0.00241 2.09659 D28 2.17068 -0.00007 0.00000 -0.00206 -0.00206 2.16862 D29 -0.00012 0.00000 0.00000 0.00024 0.00024 0.00011 D30 -2.01822 0.00000 0.00000 0.00013 0.00013 -2.01809 D31 -2.09442 -0.00007 0.00000 -0.00194 -0.00193 -2.09635 D32 2.01797 0.00000 0.00000 0.00036 0.00036 2.01833 D33 -0.00013 0.00000 0.00000 0.00025 0.00025 0.00012 D34 0.55750 0.00022 0.00000 -0.00270 -0.00270 0.55480 D35 -1.21479 -0.00014 0.00000 -0.00177 -0.00178 -1.21658 D36 -2.99666 -0.00011 0.00000 -0.00757 -0.00758 -3.00424 D37 2.73551 0.00020 0.00000 -0.00481 -0.00481 2.73069 D38 0.96321 -0.00016 0.00000 -0.00388 -0.00389 0.95932 D39 -0.81866 -0.00014 0.00000 -0.00969 -0.00969 -0.82835 D40 -1.54741 0.00020 0.00000 -0.00512 -0.00512 -1.55253 D41 2.96347 -0.00016 0.00000 -0.00419 -0.00419 2.95928 D42 1.18161 -0.00013 0.00000 -0.00999 -0.01000 1.17161 D43 -0.58830 -0.00023 0.00000 0.00264 0.00264 -0.58566 D44 2.80311 -0.00020 0.00000 0.00029 0.00030 2.80342 D45 1.14601 -0.00008 0.00000 0.00128 0.00124 1.14725 D46 -1.74577 -0.00005 0.00000 -0.00107 -0.00109 -1.74686 D47 2.97858 0.00011 0.00000 0.00730 0.00728 2.98585 D48 0.08680 0.00014 0.00000 0.00495 0.00494 0.09174 D49 1.12905 0.00003 0.00000 0.00008 0.00011 1.12916 D50 -3.13996 0.00001 0.00000 0.00064 0.00048 -3.13948 D51 -1.11965 0.00012 0.00000 0.00539 0.00536 -1.11430 D52 -0.99289 0.00011 0.00000 0.00008 0.00012 -0.99277 D53 1.02129 0.00009 0.00000 0.00064 0.00050 1.02178 D54 3.04159 0.00020 0.00000 0.00539 0.00537 3.04696 D55 -3.10993 0.00003 0.00000 0.00052 0.00058 -3.10935 D56 -1.09576 0.00001 0.00000 0.00108 0.00095 -1.09481 D57 0.92455 0.00012 0.00000 0.00583 0.00583 0.93038 D58 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D59 -2.89256 0.00002 0.00000 -0.00246 -0.00244 -2.89500 D60 2.89253 -0.00002 0.00000 0.00245 0.00244 2.89497 D61 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D62 -2.00452 -0.00016 0.00000 -0.06484 -0.06474 -2.06926 D63 2.16383 -0.00022 0.00000 -0.06457 -0.06466 2.09917 D64 0.08185 -0.00009 0.00000 -0.06713 -0.06712 0.01473 D65 2.00449 0.00016 0.00000 0.06493 0.06483 2.06933 D66 -2.16385 0.00022 0.00000 0.06465 0.06474 -2.09912 D67 -0.08188 0.00009 0.00000 0.06721 0.06720 -0.01468 D68 -0.00008 0.00000 0.00000 0.00012 0.00012 0.00004 D69 1.94667 0.00071 0.00000 0.00147 0.00152 1.94819 D70 -1.77108 0.00014 0.00000 -0.00107 -0.00106 -1.77214 D71 -1.94679 -0.00071 0.00000 -0.00123 -0.00127 -1.94806 D72 -0.00004 0.00000 0.00000 0.00012 0.00012 0.00008 D73 2.56539 -0.00058 0.00000 -0.00242 -0.00245 2.56294 D74 1.77099 -0.00014 0.00000 0.00109 0.00108 1.77206 D75 -2.56545 0.00058 0.00000 0.00244 0.00247 -2.56297 D76 -0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00012 D77 -1.93567 -0.00019 0.00000 -0.04160 -0.04158 -1.97725 D78 0.05119 -0.00006 0.00000 -0.04207 -0.04207 0.00912 D79 2.69316 -0.00058 0.00000 -0.04743 -0.04748 2.64567 D80 1.93576 0.00018 0.00000 0.04146 0.04144 1.97720 D81 -0.05113 0.00006 0.00000 0.04187 0.04187 -0.00926 D82 -2.69312 0.00058 0.00000 0.04744 0.04750 -2.64562 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.179034 0.001800 NO RMS Displacement 0.023936 0.001200 NO Predicted change in Energy=-9.481553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079204 1.366523 0.354139 2 6 0 -2.114545 0.779057 -0.582946 3 6 0 -2.114531 -0.779168 -0.582894 4 6 0 -1.079287 -1.366548 0.354341 5 6 0 -0.729011 -0.705682 1.517952 6 6 0 -0.728982 0.705808 1.517864 7 1 0 -0.244624 -1.245883 2.327968 8 1 0 -0.244579 1.246097 2.327811 9 6 0 2.517681 0.000083 0.222648 10 6 0 0.708450 -0.691208 -0.941920 11 6 0 0.708382 0.691104 -0.941994 12 1 0 2.548810 0.000169 1.319260 13 1 0 3.540057 0.000063 -0.185601 14 8 0 1.815476 1.149567 -0.238521 15 8 0 1.815506 -1.149512 -0.238321 16 1 0 0.351961 -1.342563 -1.727308 17 1 0 0.351905 1.342296 -1.727526 18 1 0 -0.942122 -2.445272 0.297759 19 1 0 -0.942042 2.445241 0.297432 20 1 0 -1.973563 1.172324 -1.598703 21 1 0 -3.103294 1.139284 -0.266781 22 1 0 -1.973430 -1.172506 -1.598608 23 1 0 -3.103316 -1.139386 -0.266827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514984 0.000000 3 C 2.560063 1.558226 0.000000 4 C 2.733071 2.560056 1.514976 0.000000 5 C 2.402317 2.921973 2.517662 1.383268 0.000000 6 C 1.383276 2.517647 2.922000 2.402324 1.411490 7 H 3.378933 4.008791 3.491059 2.146259 1.087462 8 H 2.146271 3.491046 4.008818 3.378940 2.167945 9 C 3.849939 4.765848 4.765871 3.850091 3.566080 10 C 3.018234 3.203099 2.847079 2.309194 2.849118 11 C 2.309029 2.847028 3.203044 3.018306 3.173081 12 H 3.995105 5.096267 5.096303 3.995256 3.358841 13 H 4.847278 5.721821 5.721836 4.847422 4.650281 14 O 2.962683 3.962445 4.391306 3.880975 3.605768 15 O 3.880823 4.391292 3.962459 2.962799 3.123467 16 H 3.704025 3.448838 2.776811 2.526323 3.479344 17 H 2.526260 2.776810 3.448782 3.704094 3.986944 18 H 3.814675 3.542106 2.219458 1.088881 2.135523 19 H 1.088881 2.219459 3.542107 3.814683 3.385759 20 H 2.156660 1.098316 2.204555 3.325654 3.845693 21 H 2.129348 1.098794 2.181293 3.280486 3.496626 22 H 3.325587 2.204560 1.098317 2.156652 3.388133 23 H 3.280580 2.181289 1.098795 2.129353 3.001809 6 7 8 9 10 6 C 0.000000 7 H 2.167942 0.000000 8 H 1.087462 2.491980 0.000000 9 C 3.566014 3.689869 3.689762 0.000000 10 C 3.173075 3.450823 3.918234 2.259961 0.000000 11 C 2.849057 3.918263 3.450764 2.259970 1.382312 12 H 3.358764 3.220778 3.220642 1.097054 2.996308 13 H 4.650222 4.711074 4.710978 1.100872 3.011291 14 O 3.123472 4.070511 3.292295 1.423756 2.260250 15 O 3.605665 3.292303 4.070372 1.423767 1.389485 16 H 3.986904 4.100064 4.847784 3.208640 1.080824 17 H 3.479366 4.847839 4.100098 3.208630 2.208946 18 H 3.385762 2.459021 4.270114 4.237409 2.708861 19 H 2.135526 4.270113 2.459032 4.237225 3.754655 20 H 3.388156 4.925007 4.290960 4.986255 3.331263 21 H 3.001702 4.538033 3.862068 5.756100 4.282045 22 H 3.845661 4.290938 4.924970 4.986183 2.802742 23 H 3.496759 3.862178 4.538177 5.756178 3.896944 11 12 13 14 15 11 C 0.000000 12 H 2.996304 0.000000 13 H 3.011321 1.801993 0.000000 14 O 1.389504 2.070163 2.073244 0.000000 15 O 2.260254 2.070159 2.073253 2.299079 0.000000 16 H 2.208971 3.988816 3.787276 3.251011 2.096740 17 H 1.080828 3.988810 3.787273 2.096741 3.250996 18 H 3.754730 4.382950 5.128667 4.562325 3.093685 19 H 2.708703 4.382757 5.128492 3.093530 4.562166 20 H 2.802796 5.508204 5.811287 4.025845 4.647430 21 H 3.896877 5.979916 6.740811 4.918862 5.425311 22 H 3.331110 5.508155 5.811199 4.647329 4.025785 23 H 4.282007 5.980032 6.740871 5.425369 4.918915 16 17 18 19 20 16 H 0.000000 17 H 2.684859 0.000000 18 H 2.644147 4.485750 0.000000 19 H 4.485696 2.644095 4.890513 0.000000 20 H 3.427719 2.335227 4.212771 2.505929 0.000000 21 H 4.497942 3.756779 4.223554 2.587445 1.746825 22 H 2.335149 3.427540 2.505940 4.212698 2.344830 23 H 3.756757 4.497882 2.587442 4.223629 2.897281 21 22 23 21 H 0.000000 22 H 2.897366 0.000000 23 H 2.278670 1.746820 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 1.091890 -1.366522 0.293780 2 6 0 2.083253 -0.779199 -0.689798 3 6 0 2.083291 0.779027 -0.689922 4 6 0 1.092068 1.366548 0.293669 5 6 0 0.795422 0.705824 1.472174 6 6 0 0.795345 -0.705666 1.472246 7 1 0 0.348652 1.246133 2.303459 8 1 0 0.348523 -1.245846 2.303586 9 6 0 -2.507200 0.000033 0.326979 10 6 0 -0.753172 0.691130 -0.919293 11 6 0 -0.753151 -0.691182 -0.919214 12 1 0 -2.488081 0.000071 1.423866 13 1 0 -3.547198 0.000046 -0.034026 14 8 0 -1.826885 -1.149527 -0.165732 15 8 0 -1.826834 1.149552 -0.165790 16 1 0 -0.433001 1.342383 -1.720255 17 1 0 -0.433039 -1.342476 -1.720172 18 1 0 0.952489 2.445271 0.243306 19 1 0 0.952242 -2.445242 0.243535 20 1 0 1.895894 -1.172574 -1.697990 21 1 0 3.085432 -1.139426 -0.419201 22 1 0 1.895838 1.172257 -1.698153 23 1 0 3.085523 1.139244 -0.419505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294375 1.0021302 0.9342758 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 648.8482942867 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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000048 -0.002200 0.000014 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277188 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.000055284 0.000022570 0.000092043 2 6 0.000070693 -0.000079444 -0.000036227 3 6 0.000068025 0.000080236 -0.000035970 4 6 -0.000051788 -0.000023849 0.000089076 5 6 -0.000114515 -0.000066346 -0.000097840 6 6 -0.000113967 0.000067199 -0.000100031 7 1 0.000005330 -0.000016081 -0.000026617 8 1 0.000005945 0.000015876 -0.000026905 9 6 0.000013067 -0.000001189 0.000306797 10 6 0.000088636 0.000198556 -0.000085373 11 6 0.000095629 -0.000198408 -0.000090395 12 1 0.000162782 -0.000000050 -0.000376539 13 1 -0.000007808 -0.000000105 -0.000181061 14 8 -0.000057285 -0.000157520 0.000188457 15 8 -0.000051918 0.000158836 0.000187690 16 1 -0.000048236 -0.000072472 0.000104430 17 1 -0.000048769 0.000072469 0.000105357 18 1 0.000002118 0.000012626 -0.000034300 19 1 0.000003109 -0.000012916 -0.000034899 20 1 -0.000024748 -0.000015185 0.000009591 21 1 0.000041755 -0.000015382 0.000016497 22 1 -0.000024773 0.000015305 0.000009767 23 1 0.000042003 0.000015276 0.000016452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376539 RMS 0.000099607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371372 RMS 0.000069780 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07205 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09512 0.10051 0.10655 0.10970 0.11803 Eigenvalues --- 0.11869 0.12684 0.14568 0.18639 0.19001 Eigenvalues --- 0.23519 0.25511 0.25892 0.26095 0.28657 Eigenvalues --- 0.29781 0.29951 0.30414 0.31514 0.31907 Eigenvalues --- 0.32074 0.32720 0.33949 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39111 Eigenvalues --- 0.41538 0.41724 0.43842 Eigenvectors required to have negative eigenvalues: R3 R12 D75 D73 D79 1 -0.56183 -0.56182 0.17440 -0.17438 -0.15275 D82 R21 D10 D43 D1 1 0.15274 0.12459 0.11763 -0.11761 -0.11191 RFO step: Lambda0=2.237357207D-07 Lambda=-1.56672770D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03948101 RMS(Int)= 0.00176443 Iteration 2 RMS(Cart)= 0.00212768 RMS(Int)= 0.00050000 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86290 -0.00005 0.00000 -0.00020 -0.00009 2.86282 R2 2.61401 -0.00015 0.00000 -0.00009 -0.00017 2.61385 R3 4.36343 0.00002 0.00000 -0.00150 -0.00154 4.36190 R4 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R5 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R6 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07561 R7 2.07642 -0.00004 0.00000 -0.00016 -0.00016 2.07626 R8 2.86289 -0.00005 0.00000 -0.00008 0.00004 2.86293 R9 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R10 2.07642 -0.00004 0.00000 -0.00019 -0.00019 2.07623 R11 2.61400 -0.00015 0.00000 0.00008 0.00000 2.61400 R12 4.36374 0.00002 0.00000 -0.00459 -0.00462 4.35912 R13 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R14 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66696 R15 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R16 2.05500 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R17 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07060 R18 2.08035 0.00006 0.00000 0.00402 0.00402 2.08437 R19 2.69051 -0.00011 0.00000 -0.00261 -0.00270 2.68781 R20 2.69053 -0.00012 0.00000 -0.00283 -0.00291 2.68762 R21 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R22 2.62575 0.00005 0.00000 0.00023 0.00027 2.62601 R23 2.04246 -0.00002 0.00000 0.00059 0.00059 2.04305 R24 2.62578 0.00005 0.00000 -0.00015 -0.00012 2.62566 R25 2.04247 -0.00002 0.00000 0.00052 0.00052 2.04299 A1 2.10387 -0.00002 0.00000 0.00088 0.00085 2.10471 A2 1.63928 -0.00007 0.00000 0.00183 0.00166 1.64095 A3 2.02420 0.00000 0.00000 -0.00087 -0.00072 2.02347 A4 1.70774 0.00006 0.00000 -0.00332 -0.00320 1.70454 A5 2.07728 0.00002 0.00000 -0.00004 -0.00014 2.07714 A6 1.73456 0.00000 0.00000 0.00170 0.00173 1.73629 A7 1.96898 0.00002 0.00000 0.00001 -0.00004 1.96894 A8 1.92355 0.00002 0.00000 -0.00022 -0.00021 1.92334 A9 1.88584 -0.00003 0.00000 0.00010 0.00012 1.88595 A10 1.93702 -0.00001 0.00000 -0.00003 0.00001 1.93703 A11 1.90481 0.00000 0.00000 0.00028 0.00027 1.90508 A12 1.83820 0.00001 0.00000 -0.00014 -0.00015 1.83805 A13 1.96898 0.00001 0.00000 0.00001 -0.00003 1.96894 A14 1.93703 -0.00001 0.00000 -0.00008 -0.00004 1.93699 A15 1.90480 0.00000 0.00000 0.00034 0.00032 1.90513 A16 1.92354 0.00002 0.00000 -0.00019 -0.00018 1.92337 A17 1.88585 -0.00003 0.00000 -0.00004 -0.00002 1.88583 A18 1.83819 0.00001 0.00000 -0.00003 -0.00004 1.83815 A19 2.10390 -0.00002 0.00000 0.00049 0.00045 2.10436 A20 1.63921 -0.00007 0.00000 0.00251 0.00235 1.64156 A21 2.02420 0.00000 0.00000 -0.00096 -0.00081 2.02339 A22 1.70767 0.00006 0.00000 -0.00260 -0.00248 1.70519 A23 2.07729 0.00002 0.00000 -0.00013 -0.00024 2.07705 A24 1.73456 0.00000 0.00000 0.00166 0.00169 1.73625 A25 2.06884 0.00000 0.00000 -0.00026 -0.00018 2.06866 A26 2.09677 -0.00003 0.00000 0.00044 0.00040 2.09716 A27 2.09069 0.00002 0.00000 0.00050 0.00044 2.09114 A28 2.06882 0.00000 0.00000 -0.00006 0.00002 2.06884 A29 2.09677 -0.00003 0.00000 0.00035 0.00031 2.09708 A30 2.09070 0.00002 0.00000 0.00045 0.00039 2.09109 A31 1.92233 0.00000 0.00000 -0.00066 -0.00070 1.92163 A32 1.91528 0.00006 0.00000 -0.00210 -0.00139 1.91389 A33 1.91526 0.00006 0.00000 -0.00189 -0.00118 1.91408 A34 1.91552 -0.00001 0.00000 0.00207 0.00271 1.91823 A35 1.91552 -0.00001 0.00000 0.00208 0.00271 1.91823 A36 1.87945 -0.00010 0.00000 0.00052 -0.00219 1.87726 A37 1.86758 0.00000 0.00000 0.00049 0.00051 1.86809 A38 1.80915 0.00018 0.00000 -0.00676 -0.00622 1.80293 A39 1.54710 -0.00014 0.00000 -0.00051 -0.00062 1.54648 A40 1.90700 -0.00006 0.00000 -0.00085 -0.00174 1.90526 A41 2.21754 0.00009 0.00000 0.00058 0.00082 2.21836 A42 2.01748 -0.00004 0.00000 0.00391 0.00438 2.02186 A43 1.86766 0.00000 0.00000 -0.00029 -0.00027 1.86739 A44 1.80917 0.00017 0.00000 -0.00685 -0.00632 1.80285 A45 1.54719 -0.00014 0.00000 -0.00151 -0.00162 1.54557 A46 1.90697 -0.00005 0.00000 -0.00060 -0.00150 1.90547 A47 2.21749 0.00009 0.00000 0.00113 0.00137 2.21886 A48 2.01745 -0.00004 0.00000 0.00421 0.00468 2.02213 A49 1.86561 0.00011 0.00000 0.00166 -0.00180 1.86382 A50 1.86561 0.00010 0.00000 0.00170 -0.00174 1.86387 D1 -0.55499 0.00000 0.00000 0.00187 0.00190 -0.55309 D2 -2.73088 -0.00001 0.00000 0.00207 0.00207 -2.72881 D3 1.55234 -0.00001 0.00000 0.00230 0.00229 1.55463 D4 1.21651 0.00003 0.00000 -0.00074 -0.00067 1.21583 D5 -0.95938 0.00002 0.00000 -0.00054 -0.00050 -0.95989 D6 -2.95935 0.00001 0.00000 -0.00031 -0.00028 -2.95964 D7 3.00420 -0.00001 0.00000 0.00197 0.00200 3.00620 D8 0.82831 -0.00002 0.00000 0.00217 0.00217 0.83049 D9 -1.17166 -0.00002 0.00000 0.00239 0.00239 -1.16926 D10 0.58575 0.00000 0.00000 -0.00148 -0.00147 0.58428 D11 -2.80334 -0.00002 0.00000 0.00189 0.00185 -2.80149 D12 -1.14727 0.00004 0.00000 -0.00180 -0.00165 -1.14893 D13 1.74682 0.00003 0.00000 0.00157 0.00167 1.74848 D14 -2.98590 0.00000 0.00000 -0.00176 -0.00170 -2.98760 D15 -0.09182 -0.00001 0.00000 0.00161 0.00162 -0.09020 D16 -1.12921 -0.00001 0.00000 0.00115 0.00105 -1.12816 D17 3.13942 -0.00003 0.00000 0.00506 0.00569 -3.13808 D18 1.11424 0.00003 0.00000 0.00173 0.00185 1.11609 D19 0.99270 -0.00003 0.00000 0.00188 0.00172 0.99442 D20 -1.02186 -0.00005 0.00000 0.00579 0.00637 -1.01549 D21 -3.04703 0.00001 0.00000 0.00246 0.00252 -3.04451 D22 3.10930 0.00000 0.00000 0.00137 0.00114 3.11044 D23 1.09474 -0.00002 0.00000 0.00527 0.00578 1.10052 D24 -0.93044 0.00004 0.00000 0.00195 0.00194 -0.92850 D25 0.00011 0.00000 0.00000 -0.00117 -0.00117 -0.00106 D26 -2.16840 -0.00003 0.00000 -0.00087 -0.00088 -2.16928 D27 2.09659 -0.00002 0.00000 -0.00098 -0.00100 2.09558 D28 2.16862 0.00003 0.00000 -0.00148 -0.00147 2.16715 D29 0.00011 0.00000 0.00000 -0.00118 -0.00118 -0.00107 D30 -2.01809 0.00000 0.00000 -0.00129 -0.00129 -2.01939 D31 -2.09635 0.00002 0.00000 -0.00150 -0.00148 -2.09783 D32 2.01833 0.00000 0.00000 -0.00120 -0.00119 2.01713 D33 0.00012 0.00000 0.00000 -0.00131 -0.00131 -0.00118 D34 0.55480 0.00000 0.00000 0.00012 0.00009 0.55489 D35 -1.21658 -0.00003 0.00000 0.00154 0.00148 -1.21510 D36 -3.00424 0.00001 0.00000 -0.00145 -0.00149 -3.00573 D37 2.73069 0.00001 0.00000 -0.00012 -0.00012 2.73057 D38 0.95932 -0.00002 0.00000 0.00130 0.00126 0.96058 D39 -0.82835 0.00002 0.00000 -0.00169 -0.00170 -0.83005 D40 -1.55253 0.00001 0.00000 -0.00028 -0.00027 -1.55280 D41 2.95928 -0.00001 0.00000 0.00114 0.00111 2.96039 D42 1.17161 0.00002 0.00000 -0.00185 -0.00185 1.16976 D43 -0.58566 0.00000 0.00000 0.00051 0.00050 -0.58516 D44 2.80342 0.00002 0.00000 -0.00261 -0.00257 2.80084 D45 1.14725 -0.00004 0.00000 0.00199 0.00185 1.14910 D46 -1.74686 -0.00003 0.00000 -0.00113 -0.00122 -1.74808 D47 2.98585 0.00000 0.00000 0.00232 0.00226 2.98811 D48 0.09174 0.00001 0.00000 -0.00080 -0.00081 0.09093 D49 1.12916 0.00001 0.00000 -0.00052 -0.00041 1.12875 D50 -3.13948 0.00003 0.00000 -0.00434 -0.00497 3.13874 D51 -1.11430 -0.00003 0.00000 -0.00105 -0.00117 -1.11547 D52 -0.99277 0.00003 0.00000 -0.00110 -0.00094 -0.99371 D53 1.02178 0.00005 0.00000 -0.00492 -0.00550 1.01628 D54 3.04696 -0.00001 0.00000 -0.00164 -0.00170 3.04526 D55 -3.10935 0.00000 0.00000 -0.00068 -0.00045 -3.10980 D56 -1.09481 0.00002 0.00000 -0.00450 -0.00501 -1.09981 D57 0.93038 -0.00004 0.00000 -0.00121 -0.00121 0.92917 D58 -0.00003 0.00000 0.00000 0.00025 0.00025 0.00023 D59 -2.89500 0.00002 0.00000 -0.00309 -0.00304 -2.89804 D60 2.89497 -0.00002 0.00000 0.00336 0.00331 2.89827 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -2.06926 -0.00016 0.00000 -0.13512 -0.13470 -2.20396 D63 2.09917 -0.00019 0.00000 -0.13429 -0.13467 1.96449 D64 0.01473 -0.00010 0.00000 -0.13828 -0.13819 -0.12346 D65 2.06933 0.00016 0.00000 0.13449 0.13407 2.20340 D66 -2.09912 0.00019 0.00000 0.13380 0.13418 -1.96494 D67 -0.01468 0.00010 0.00000 0.13778 0.13769 0.12301 D68 0.00004 0.00000 0.00000 -0.00046 -0.00046 -0.00042 D69 1.94819 0.00018 0.00000 -0.00882 -0.00860 1.93959 D70 -1.77214 0.00014 0.00000 0.00128 0.00130 -1.77084 D71 -1.94806 -0.00018 0.00000 0.00752 0.00730 -1.94077 D72 0.00008 0.00000 0.00000 -0.00084 -0.00084 -0.00076 D73 2.56294 -0.00003 0.00000 0.00926 0.00905 2.57200 D74 1.77206 -0.00014 0.00000 -0.00047 -0.00048 1.77158 D75 -2.56297 0.00003 0.00000 -0.00883 -0.00862 -2.57159 D76 -0.00012 0.00000 0.00000 0.00127 0.00127 0.00116 D77 -1.97725 -0.00013 0.00000 -0.08250 -0.08234 -2.05959 D78 0.00912 -0.00006 0.00000 -0.08561 -0.08550 -0.07638 D79 2.64567 -0.00005 0.00000 -0.07964 -0.07972 2.56595 D80 1.97720 0.00013 0.00000 0.08300 0.08283 2.06003 D81 -0.00926 0.00007 0.00000 0.08693 0.08683 0.07757 D82 -2.64562 0.00005 0.00000 0.07903 0.07910 -2.56652 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301284 0.001800 NO RMS Displacement 0.039366 0.001200 NO Predicted change in Energy=-9.020776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094688 1.366507 0.356963 2 6 0 -2.116783 0.778847 -0.594358 3 6 0 -2.116767 -0.779064 -0.593867 4 6 0 -1.093611 -1.366134 0.356772 5 6 0 -0.758000 -0.705416 1.524783 6 6 0 -0.758447 0.705881 1.524749 7 1 0 -0.286217 -1.245816 2.341828 8 1 0 -0.286988 1.246579 2.341792 9 6 0 2.554329 -0.000392 0.196844 10 6 0 0.712159 -0.691123 -0.909971 11 6 0 0.712660 0.691180 -0.910036 12 1 0 2.708243 -0.000556 1.281695 13 1 0 3.526621 -0.000299 -0.323980 14 8 0 1.803147 1.147202 -0.179679 15 8 0 1.803096 -1.147644 -0.180242 16 1 0 0.367760 -1.343228 -1.700541 17 1 0 0.367959 1.343866 -1.699951 18 1 0 -0.957343 -2.445146 0.302647 19 1 0 -0.958651 2.445536 0.302691 20 1 0 -1.961281 1.171859 -1.608145 21 1 0 -3.109789 1.139407 -0.292536 22 1 0 -1.962335 -1.172659 -1.607582 23 1 0 -3.109379 -1.139500 -0.290650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514937 0.000000 3 C 2.559727 1.557911 0.000000 4 C 2.732641 2.559780 1.514996 0.000000 5 C 2.402088 2.922343 2.518005 1.383269 0.000000 6 C 1.383187 2.518137 2.922093 2.402030 1.411297 7 H 3.378986 4.008918 3.491000 2.146348 1.087278 8 H 2.146231 3.491117 4.008667 3.378936 2.167865 9 C 3.899921 4.801303 4.801114 3.898499 3.637582 10 C 3.017228 3.203645 2.847890 2.306747 2.844222 11 C 2.308216 2.848348 3.204253 3.016613 3.168858 12 H 4.145633 5.235257 5.234933 4.144198 3.545526 13 H 4.867067 5.703349 5.703258 4.865745 4.719438 14 O 2.955254 3.958976 4.387229 3.872446 3.591219 15 O 3.873848 4.387290 3.958821 2.954155 3.108358 16 H 3.703342 3.449608 2.777747 2.523621 3.475177 17 H 2.524033 2.777683 3.450234 3.702755 3.983246 18 H 3.814513 3.541616 2.218970 1.088928 2.135419 19 H 1.088924 2.218968 3.541624 3.814442 3.385597 20 H 2.156507 1.098364 2.204322 3.324929 3.845424 21 H 2.129332 1.098708 2.181152 3.280900 3.498132 22 H 3.325600 2.204280 1.098355 2.156572 3.388282 23 H 3.280008 2.181179 1.098696 2.129282 3.002201 6 7 8 9 10 6 C 0.000000 7 H 2.167889 0.000000 8 H 1.087284 2.492395 0.000000 9 C 3.638219 3.771040 3.772111 0.000000 10 C 3.168938 3.446541 3.914964 2.257375 0.000000 11 C 2.844741 3.914630 3.447049 2.257255 1.382302 12 H 3.546275 3.411942 3.413291 1.095714 3.043786 13 H 4.719989 4.816180 4.817121 1.103001 2.956657 14 O 3.108311 4.055857 3.276637 1.422328 2.258986 15 O 3.592221 3.276539 4.057266 1.422228 1.389626 16 H 3.983677 4.096086 4.845229 3.191295 1.081134 17 H 3.474838 4.844624 4.095620 3.191407 2.209914 18 H 3.385567 2.459077 4.270400 4.280170 2.708188 19 H 2.135394 4.270402 2.458976 4.281915 3.755101 20 H 3.388062 4.924762 4.290786 5.002289 3.332481 21 H 3.003211 4.538912 3.862560 5.798350 4.282447 22 H 3.845745 4.290987 4.925145 5.003041 2.805612 23 H 3.496854 3.861540 4.537512 5.797655 3.897275 11 12 13 14 15 11 C 0.000000 12 H 3.043770 0.000000 13 H 2.956346 1.802203 0.000000 14 O 1.389438 2.066921 2.075559 0.000000 15 O 2.258965 2.066969 2.075477 2.294846 0.000000 16 H 2.209676 4.021735 3.698213 3.252014 2.099940 17 H 1.081103 4.021767 3.698273 2.099921 3.252193 18 H 3.754471 4.513433 5.145472 4.556084 3.088158 19 H 2.709567 4.515299 5.147085 3.089640 4.557567 20 H 2.805061 5.615174 5.756744 4.026417 4.646454 21 H 3.897862 6.134102 6.733636 4.914237 5.420300 22 H 3.334076 5.615696 5.757665 4.647528 4.026959 23 H 4.282874 6.133040 6.733156 5.419799 4.913722 16 17 18 19 20 16 H 0.000000 17 H 2.687094 0.000000 18 H 2.642515 4.485915 0.000000 19 H 4.486316 2.642753 4.890682 0.000000 20 H 3.429085 2.337386 4.212094 2.505756 0.000000 21 H 4.498811 3.757306 4.223302 2.586052 1.746697 22 H 2.338179 3.430991 2.505635 4.212821 2.344518 23 H 3.757631 4.499457 2.586111 4.222579 2.897637 21 22 23 21 H 0.000000 22 H 2.896833 0.000000 23 H 2.278908 1.746745 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 1.100535 -1.366441 0.289686 2 6 0 2.083672 -0.778141 -0.701465 3 6 0 2.083366 0.779770 -0.700274 4 6 0 1.098909 1.366199 0.290766 5 6 0 0.810384 0.704894 1.470961 6 6 0 0.811110 -0.706403 1.470275 7 1 0 0.371530 1.244832 2.306454 8 1 0 0.372792 -1.247563 2.305266 9 6 0 -2.552237 -0.000259 0.276164 10 6 0 -0.755917 0.691357 -0.903090 11 6 0 -0.756146 -0.690945 -0.903756 12 1 0 -2.662665 -0.000607 1.366300 13 1 0 -3.544570 -0.000333 -0.205381 14 8 0 -1.816477 -1.147525 -0.130600 15 8 0 -1.816904 1.147321 -0.130133 16 1 0 -0.443522 1.343885 -1.706501 17 1 0 -0.443165 -1.343209 -1.707110 18 1 0 0.960374 2.445205 0.242616 19 1 0 0.962651 -2.445476 0.240409 20 1 0 1.887849 -1.170739 -1.708403 21 1 0 3.088019 -1.138619 -0.439738 22 1 0 1.888461 1.173778 -1.706829 23 1 0 3.087233 1.140287 -0.436814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399893 0.9974990 0.9283998 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 648.5648830651 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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000266 -0.000523 -0.000104 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424883 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.000004447 0.000056306 0.000126915 2 6 0.000194601 -0.000074259 -0.000065472 3 6 0.000218061 0.000069811 -0.000067293 4 6 -0.000033166 -0.000045196 0.000155767 5 6 -0.000104902 -0.000191368 -0.000150106 6 6 -0.000109988 0.000183271 -0.000124819 7 1 0.000136262 0.000004853 -0.000062476 8 1 0.000132256 -0.000003861 -0.000061277 9 6 0.000051989 0.000014390 0.000166636 10 6 -0.000085383 -0.000043244 -0.000608808 11 6 -0.000160501 0.000040560 -0.000571670 12 1 -0.000088365 -0.000002073 -0.000217236 13 1 -0.000222496 0.000002264 -0.000314076 14 8 0.000210615 0.000463386 0.000787362 15 8 0.000153828 -0.000474827 0.000790052 16 1 -0.000198267 0.000016504 0.000086424 17 1 -0.000189224 -0.000019077 0.000075946 18 1 0.000040830 0.000013876 -0.000015362 19 1 0.000030201 -0.000011373 -0.000008670 20 1 0.000008320 -0.000021771 0.000006490 21 1 0.000007120 0.000024265 0.000032912 22 1 0.000008020 0.000021287 0.000005275 23 1 0.000004636 -0.000023725 0.000033485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790052 RMS 0.000213441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455417 RMS 0.000106831 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 --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10037 0.10655 0.10965 0.11805 Eigenvalues --- 0.11873 0.12667 0.14567 0.18628 0.18990 Eigenvalues --- 0.23391 0.25508 0.25892 0.25957 0.28656 Eigenvalues --- 0.29609 0.29902 0.30413 0.31512 0.31906 Eigenvalues --- 0.32030 0.32719 0.33946 0.35270 0.35271 Eigenvalues --- 0.35973 0.36063 0.37398 0.38792 0.39098 Eigenvalues --- 0.41535 0.41663 0.43840 Eigenvectors required to have negative eigenvalues: R12 R3 D73 D75 D79 1 -0.56174 -0.56170 -0.17480 0.17478 -0.15239 D82 R21 D10 D43 D1 1 0.15233 0.12435 0.11769 -0.11765 -0.11197 RFO step: Lambda0=5.077935825D-09 Lambda=-4.50571456D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05904032 RMS(Int)= 0.03258904 Iteration 2 RMS(Cart)= 0.04414848 RMS(Int)= 0.00456411 Iteration 3 RMS(Cart)= 0.00271074 RMS(Int)= 0.00387227 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00387227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86282 -0.00009 0.00000 -0.00032 0.00057 2.86339 R2 2.61385 -0.00015 0.00000 -0.00048 -0.00094 2.61290 R3 4.36190 -0.00028 0.00000 -0.03245 -0.03282 4.32908 R4 2.05777 -0.00001 0.00000 0.00018 0.00018 2.05794 R5 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94584 R6 2.07561 -0.00001 0.00000 0.00013 0.00013 2.07573 R7 2.07626 0.00001 0.00000 0.00001 0.00001 2.07627 R8 2.86293 -0.00010 0.00000 -0.00130 -0.00042 2.86251 R9 2.07559 -0.00001 0.00000 0.00023 0.00023 2.07582 R10 2.07623 0.00001 0.00000 0.00024 0.00024 2.07647 R11 2.61400 -0.00017 0.00000 -0.00193 -0.00238 2.61161 R12 4.35912 -0.00028 0.00000 -0.00836 -0.00877 4.35035 R13 2.05778 -0.00001 0.00000 0.00009 0.00009 2.05786 R14 2.66696 0.00020 0.00000 -0.00035 -0.00132 2.66565 R15 2.05466 0.00001 0.00000 -0.00079 -0.00079 2.05387 R16 2.05467 0.00001 0.00000 -0.00090 -0.00090 2.05377 R17 2.07060 -0.00023 0.00000 -0.00721 -0.00721 2.06339 R18 2.08437 -0.00005 0.00000 0.00944 0.00944 2.09380 R19 2.68781 0.00006 0.00000 -0.00590 -0.00644 2.68137 R20 2.68762 0.00008 0.00000 -0.00405 -0.00480 2.68282 R21 2.61217 0.00020 0.00000 0.00171 0.00120 2.61337 R22 2.62601 0.00042 0.00000 0.00556 0.00569 2.63170 R23 2.04305 -0.00001 0.00000 0.00102 0.00102 2.04407 R24 2.62566 0.00046 0.00000 0.00879 0.00917 2.63483 R25 2.04299 -0.00001 0.00000 0.00155 0.00155 2.04454 A1 2.10471 -0.00001 0.00000 0.00179 0.00144 2.10616 A2 1.64095 -0.00005 0.00000 0.00847 0.00723 1.64818 A3 2.02347 0.00004 0.00000 -0.00071 0.00039 2.02387 A4 1.70454 -0.00004 0.00000 -0.00859 -0.00778 1.69676 A5 2.07714 0.00001 0.00000 -0.00118 -0.00188 2.07526 A6 1.73629 0.00000 0.00000 0.00078 0.00106 1.73735 A7 1.96894 0.00003 0.00000 -0.00018 -0.00047 1.96847 A8 1.92334 0.00000 0.00000 -0.00109 -0.00101 1.92234 A9 1.88595 -0.00004 0.00000 0.00033 0.00042 1.88637 A10 1.93703 -0.00001 0.00000 -0.00037 -0.00012 1.93692 A11 1.90508 0.00000 0.00000 0.00104 0.00095 1.90602 A12 1.83805 0.00001 0.00000 0.00037 0.00033 1.83838 A13 1.96894 0.00004 0.00000 -0.00013 -0.00043 1.96851 A14 1.93699 -0.00001 0.00000 0.00001 0.00027 1.93725 A15 1.90513 -0.00001 0.00000 0.00057 0.00048 1.90561 A16 1.92337 0.00000 0.00000 -0.00112 -0.00103 1.92234 A17 1.88583 -0.00004 0.00000 0.00110 0.00120 1.88703 A18 1.83815 0.00002 0.00000 -0.00039 -0.00043 1.83772 A19 2.10436 0.00000 0.00000 0.00449 0.00412 2.10848 A20 1.64156 -0.00005 0.00000 0.00378 0.00253 1.64409 A21 2.02339 0.00003 0.00000 0.00017 0.00127 2.02466 A22 1.70519 -0.00004 0.00000 -0.01411 -0.01330 1.69189 A23 2.07705 0.00001 0.00000 -0.00035 -0.00109 2.07596 A24 1.73625 -0.00001 0.00000 0.00061 0.00090 1.73715 A25 2.06866 0.00002 0.00000 0.00066 0.00130 2.06996 A26 2.09716 -0.00003 0.00000 -0.00038 -0.00067 2.09649 A27 2.09114 0.00001 0.00000 -0.00074 -0.00115 2.08999 A28 2.06884 0.00001 0.00000 -0.00086 -0.00024 2.06861 A29 2.09708 -0.00003 0.00000 0.00022 -0.00007 2.09701 A30 2.09109 0.00001 0.00000 -0.00033 -0.00074 2.09035 A31 1.92163 0.00022 0.00000 0.00795 0.00764 1.92928 A32 1.91389 -0.00014 0.00000 -0.00506 0.00094 1.91484 A33 1.91408 -0.00014 0.00000 -0.00685 -0.00085 1.91324 A34 1.91823 -0.00018 0.00000 0.00555 0.01005 1.92828 A35 1.91823 -0.00018 0.00000 0.00552 0.01004 1.92827 A36 1.87726 0.00041 0.00000 -0.00752 -0.02896 1.84831 A37 1.86809 0.00001 0.00000 -0.00210 -0.00180 1.86629 A38 1.80293 -0.00019 0.00000 -0.03105 -0.02668 1.77625 A39 1.54648 -0.00002 0.00000 -0.00609 -0.00654 1.53994 A40 1.90526 0.00006 0.00000 -0.00424 -0.01140 1.89386 A41 2.21836 -0.00001 0.00000 0.00604 0.00739 2.22575 A42 2.02186 0.00005 0.00000 0.01954 0.02302 2.04488 A43 1.86739 0.00001 0.00000 0.00409 0.00433 1.87172 A44 1.80285 -0.00018 0.00000 -0.02983 -0.02534 1.77751 A45 1.54557 -0.00001 0.00000 0.00211 0.00159 1.54716 A46 1.90547 0.00005 0.00000 -0.00640 -0.01328 1.89219 A47 2.21886 -0.00001 0.00000 0.00160 0.00302 2.22188 A48 2.02213 0.00006 0.00000 0.01712 0.02073 2.04286 A49 1.86382 -0.00027 0.00000 -0.01852 -0.04415 1.81966 A50 1.86387 -0.00027 0.00000 -0.01909 -0.04524 1.81863 D1 -0.55309 0.00008 0.00000 -0.00148 -0.00125 -0.55434 D2 -2.72881 0.00007 0.00000 -0.00002 0.00002 -2.72879 D3 1.55463 0.00007 0.00000 -0.00007 -0.00007 1.55456 D4 1.21583 0.00000 0.00000 -0.00602 -0.00567 1.21016 D5 -0.95989 -0.00001 0.00000 -0.00456 -0.00440 -0.96429 D6 -2.95964 -0.00001 0.00000 -0.00461 -0.00449 -2.96412 D7 3.00620 -0.00001 0.00000 -0.00091 -0.00067 3.00553 D8 0.83049 -0.00003 0.00000 0.00054 0.00059 0.83108 D9 -1.16926 -0.00002 0.00000 0.00050 0.00051 -1.16876 D10 0.58428 -0.00009 0.00000 -0.00165 -0.00160 0.58269 D11 -2.80149 -0.00013 0.00000 -0.00611 -0.00645 -2.80794 D12 -1.14893 -0.00001 0.00000 -0.00677 -0.00566 -1.15459 D13 1.74848 -0.00005 0.00000 -0.01123 -0.01051 1.73797 D14 -2.98760 0.00001 0.00000 -0.00210 -0.00163 -2.98924 D15 -0.09020 -0.00003 0.00000 -0.00655 -0.00648 -0.09668 D16 -1.12816 0.00002 0.00000 0.00017 -0.00052 -1.12869 D17 -3.13808 0.00004 0.00000 0.01907 0.02377 -3.11431 D18 1.11609 0.00000 0.00000 0.00352 0.00423 1.12032 D19 0.99442 0.00000 0.00000 0.00228 0.00109 0.99551 D20 -1.01549 0.00002 0.00000 0.02118 0.02538 -0.99011 D21 -3.04451 -0.00002 0.00000 0.00563 0.00585 -3.03866 D22 3.11044 0.00000 0.00000 -0.00113 -0.00274 3.10769 D23 1.10052 0.00002 0.00000 0.01777 0.02155 1.12207 D24 -0.92850 -0.00002 0.00000 0.00222 0.00201 -0.92649 D25 -0.00106 0.00000 0.00000 0.00741 0.00740 0.00634 D26 -2.16928 -0.00002 0.00000 0.00898 0.00888 -2.16040 D27 2.09558 -0.00003 0.00000 0.00911 0.00897 2.10455 D28 2.16715 0.00002 0.00000 0.00555 0.00564 2.17279 D29 -0.00107 0.00000 0.00000 0.00712 0.00712 0.00605 D30 -2.01939 -0.00001 0.00000 0.00725 0.00721 -2.01218 D31 -2.09783 0.00003 0.00000 0.00640 0.00653 -2.09130 D32 2.01713 0.00001 0.00000 0.00796 0.00801 2.02514 D33 -0.00118 0.00000 0.00000 0.00809 0.00809 0.00691 D34 0.55489 -0.00008 0.00000 -0.01150 -0.01174 0.54315 D35 -1.21510 -0.00001 0.00000 0.00192 0.00158 -1.21352 D36 -3.00573 0.00002 0.00000 -0.00073 -0.00097 -3.00670 D37 2.73057 -0.00007 0.00000 -0.01244 -0.01250 2.71807 D38 0.96058 0.00001 0.00000 0.00098 0.00083 0.96140 D39 -0.83005 0.00003 0.00000 -0.00168 -0.00173 -0.83178 D40 -1.55280 -0.00007 0.00000 -0.01288 -0.01290 -1.56570 D41 2.96039 0.00000 0.00000 0.00054 0.00043 2.96082 D42 1.16976 0.00003 0.00000 -0.00212 -0.00212 1.16764 D43 -0.58516 0.00009 0.00000 0.00905 0.00901 -0.57615 D44 2.80084 0.00013 0.00000 0.01122 0.01158 2.81242 D45 1.14910 0.00001 0.00000 0.00581 0.00467 1.15377 D46 -1.74808 0.00005 0.00000 0.00798 0.00724 -1.74084 D47 2.98811 -0.00002 0.00000 -0.00221 -0.00268 2.98543 D48 0.09093 0.00003 0.00000 -0.00004 -0.00011 0.09082 D49 1.12875 -0.00002 0.00000 -0.00449 -0.00379 1.12496 D50 3.13874 -0.00004 0.00000 -0.02406 -0.02882 3.10992 D51 -1.11547 0.00000 0.00000 -0.00822 -0.00887 -1.12434 D52 -0.99371 0.00000 0.00000 -0.00749 -0.00631 -1.00002 D53 1.01628 -0.00002 0.00000 -0.02707 -0.03134 0.98494 D54 3.04526 0.00002 0.00000 -0.01123 -0.01140 3.03387 D55 -3.10980 0.00001 0.00000 -0.00337 -0.00176 -3.11157 D56 -1.09981 -0.00001 0.00000 -0.02294 -0.02679 -1.12661 D57 0.92917 0.00002 0.00000 -0.00710 -0.00685 0.92232 D58 0.00023 0.00000 0.00000 -0.00246 -0.00246 -0.00223 D59 -2.89804 0.00005 0.00000 0.00190 0.00228 -2.89577 D60 2.89827 -0.00005 0.00000 -0.00458 -0.00495 2.89332 D61 0.00000 0.00000 0.00000 -0.00021 -0.00022 -0.00021 D62 -2.20396 -0.00013 0.00000 -0.36027 -0.35655 -2.56052 D63 1.96449 -0.00021 0.00000 -0.37042 -0.37320 1.59129 D64 -0.12346 -0.00014 0.00000 -0.37575 -0.37363 -0.49709 D65 2.20340 0.00014 0.00000 0.36526 0.36156 2.56495 D66 -1.96494 0.00022 0.00000 0.37425 0.37701 -1.58793 D67 0.12301 0.00015 0.00000 0.37960 0.37745 0.50046 D68 -0.00042 0.00000 0.00000 0.00303 0.00303 0.00261 D69 1.93959 -0.00019 0.00000 -0.03238 -0.03006 1.90953 D70 -1.77084 0.00002 0.00000 -0.00395 -0.00416 -1.77500 D71 -1.94077 0.00019 0.00000 0.04191 0.03966 -1.90110 D72 -0.00076 0.00001 0.00000 0.00650 0.00656 0.00581 D73 2.57200 0.00021 0.00000 0.03493 0.03247 2.60447 D74 1.77158 -0.00002 0.00000 -0.00405 -0.00382 1.76776 D75 -2.57159 -0.00021 0.00000 -0.03946 -0.03692 -2.60851 D76 0.00116 -0.00001 0.00000 -0.01103 -0.01101 -0.00985 D77 -2.05959 -0.00002 0.00000 -0.22142 -0.21795 -2.27753 D78 -0.07638 -0.00008 0.00000 -0.24054 -0.23681 -0.31319 D79 2.56595 0.00009 0.00000 -0.20417 -0.20266 2.36329 D80 2.06003 0.00001 0.00000 0.21794 0.21461 2.27464 D81 0.07757 0.00006 0.00000 0.23031 0.22671 0.30428 D82 -2.56652 -0.00009 0.00000 0.21001 0.20881 -2.35771 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684843 0.001800 NO RMS Displacement 0.100404 0.001200 NO Predicted change in Energy=-4.791199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119442 1.364871 0.361666 2 6 0 -2.110664 0.779529 -0.623627 3 6 0 -2.111029 -0.779340 -0.625593 4 6 0 -1.126661 -1.367511 0.364165 5 6 0 -0.824147 -0.706339 1.539445 6 6 0 -0.821586 0.704257 1.539247 7 1 0 -0.375218 -1.246315 2.368996 8 1 0 -0.370988 1.243150 2.368531 9 6 0 2.609066 0.002840 0.130257 10 6 0 0.727858 -0.691468 -0.820498 11 6 0 0.723797 0.691462 -0.820273 12 1 0 3.070646 0.003804 1.119793 13 1 0 3.385025 0.001517 -0.660651 14 8 0 1.764285 1.134835 -0.004888 15 8 0 1.764378 -1.130684 -0.000650 16 1 0 0.416653 -1.351130 -1.619259 17 1 0 0.415637 1.346387 -1.624433 18 1 0 -0.988049 -2.446544 0.315802 19 1 0 -0.980325 2.443903 0.313768 20 1 0 -1.920463 1.173987 -1.630987 21 1 0 -3.112766 1.140885 -0.354574 22 1 0 -1.914933 -1.171710 -1.632691 23 1 0 -3.115376 -1.140499 -0.364319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515239 0.000000 3 C 2.560385 1.558870 0.000000 4 C 2.732393 2.560034 1.514776 0.000000 5 C 2.400891 2.922637 2.519679 1.382007 0.000000 6 C 1.382688 2.519010 2.924083 2.401273 1.410599 7 H 3.376616 4.008941 3.492659 2.144458 1.086860 8 H 2.145346 3.492052 4.010361 3.376992 2.166390 9 C 3.976236 4.842256 4.843802 3.986005 3.778320 10 C 3.006420 3.203092 2.846927 2.302108 2.824583 11 C 2.290848 2.842638 3.199593 3.011055 3.149324 12 H 4.470358 5.521525 5.523536 4.479829 3.981184 13 H 4.816024 5.550610 5.551359 4.824914 4.801939 14 O 2.916018 3.940091 4.366624 3.841289 3.531978 15 O 3.830860 4.364970 3.941165 2.923574 3.041779 16 H 3.695986 3.452292 2.775517 2.513177 3.454381 17 H 2.510258 2.775813 3.449702 3.701141 3.969997 18 H 3.813956 3.542646 2.219658 1.088975 2.133654 19 H 1.089017 2.219576 3.542625 3.814555 3.383889 20 H 2.156093 1.098430 2.205135 3.327156 3.845670 21 H 2.129909 1.098716 2.182703 3.279214 3.498188 22 H 3.323328 2.205415 1.098478 2.155724 3.386566 23 H 3.284461 2.182474 1.098823 2.130073 3.010405 6 7 8 9 10 6 C 0.000000 7 H 2.166208 0.000000 8 H 1.086810 2.489468 0.000000 9 C 3.774469 3.934246 3.927972 0.000000 10 C 3.149162 3.420161 3.888460 2.219221 0.000000 11 C 2.820586 3.890276 3.416341 2.220799 1.382936 12 H 3.976940 3.872633 3.865252 1.091896 3.120383 13 H 4.798852 4.987512 4.982493 1.107994 2.750694 14 O 3.042446 3.985307 3.194408 1.418919 2.252728 15 O 3.524983 3.194755 3.975915 1.419688 1.392636 16 H 3.966612 4.067458 4.822151 3.114598 1.081676 17 H 3.457156 4.826492 4.071020 3.113710 2.212837 18 H 3.384092 2.455955 4.267119 4.355818 2.704775 19 H 2.133862 4.267063 2.456655 4.344675 3.746332 20 H 3.388003 4.923973 4.289733 4.999021 3.339225 21 H 3.004448 4.539904 3.865632 5.854022 4.280771 22 H 3.843937 4.288331 4.921899 4.995410 2.806178 23 H 3.505447 3.871779 4.547738 5.858419 3.896175 11 12 13 14 15 11 C 0.000000 12 H 3.121607 0.000000 13 H 2.753841 1.807988 0.000000 14 O 1.394292 2.061726 2.083562 0.000000 15 O 2.252734 2.061260 2.084221 2.265523 0.000000 16 H 2.214701 4.047460 3.399973 3.256122 2.117748 17 H 1.081926 4.047515 3.399238 2.118144 3.254483 18 H 3.750755 4.808702 5.105903 4.528185 3.067162 19 H 2.694648 4.797304 5.096178 3.057464 4.517735 20 H 2.807525 5.817843 5.519461 4.027791 4.641936 21 H 3.890767 6.457655 6.604024 4.889575 5.391829 22 H 3.330815 5.814981 5.514606 4.637514 4.025242 23 H 4.278226 6.463659 6.606605 5.396057 4.893297 16 17 18 19 20 16 H 0.000000 17 H 2.697523 0.000000 18 H 2.630129 4.485663 0.000000 19 H 4.482234 2.628664 4.890454 0.000000 20 H 3.440708 2.342462 4.215168 2.505717 0.000000 21 H 4.501818 3.755583 4.222970 2.586860 1.746972 22 H 2.338517 3.431099 2.506181 4.211277 2.345705 23 H 3.754260 4.498949 2.587246 4.226840 2.896396 21 22 23 21 H 0.000000 22 H 2.901117 0.000000 23 H 2.281406 1.746655 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 1.104335 -1.365346 0.283933 2 6 0 2.074974 -0.785162 -0.724629 3 6 0 2.077749 0.773687 -0.732223 4 6 0 1.115905 1.367012 0.276424 5 6 0 0.837795 0.710542 1.460335 6 6 0 0.833012 -0.700041 1.465279 7 1 0 0.407730 1.254216 2.297430 8 1 0 0.399576 -1.235224 2.306033 9 6 0 -2.626153 0.002002 0.128144 10 6 0 -0.764820 0.689805 -0.865490 11 6 0 -0.762929 -0.693120 -0.860367 12 1 0 -3.066263 0.005333 1.127408 13 1 0 -3.419003 0.001781 -0.645832 14 8 0 -1.786268 -1.131861 -0.021121 15 8 0 -1.782706 1.133656 -0.025050 16 1 0 -0.469894 1.346097 -1.673155 17 1 0 -0.473233 -1.351420 -1.668625 18 1 0 0.977978 2.446093 0.227174 19 1 0 0.962520 -2.444311 0.242940 20 1 0 1.862449 -1.182901 -1.726220 21 1 0 3.082082 -1.147208 -0.475967 22 1 0 1.860573 1.162782 -1.736261 23 1 0 3.088069 1.134118 -0.493991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696951 0.9967648 0.9246027 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 649.6425015557 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= 1.07D-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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001960 -0.000920 0.000773 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489939692 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 -0.000056408 0.000181883 -0.000122707 2 6 0.000296328 -0.000426562 -0.000002018 3 6 0.000099945 0.000457119 0.000001824 4 6 0.000162457 -0.000271580 -0.000358776 5 6 -0.000267712 -0.000111789 0.000473359 6 6 -0.000213847 0.000179470 0.000226957 7 1 0.000122294 0.000006679 -0.000036472 8 1 0.000153795 -0.000012383 -0.000044655 9 6 -0.001611225 -0.000139912 0.003270601 10 6 -0.003044692 -0.001531242 -0.000428294 11 6 -0.002180457 0.001554550 -0.000653574 12 1 -0.000702846 0.000065747 0.000673467 13 1 -0.002258846 -0.000048595 0.000289176 14 8 0.004355043 0.001951877 -0.001658068 15 8 0.005021021 -0.001868655 -0.001703179 16 1 0.000082586 -0.000000250 -0.000098026 17 1 0.000003456 0.000037858 -0.000012001 18 1 -0.000162744 0.000007589 -0.000062269 19 1 -0.000070510 -0.000028616 -0.000112340 20 1 0.000022346 -0.000120494 0.000087017 21 1 0.000096373 -0.000015177 0.000090710 22 1 0.000035217 0.000122815 0.000097399 23 1 0.000118430 0.000009671 0.000081869 ------------------------------------------------------------------- Cartesian Forces: Max 0.005021021 RMS 0.001187986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002548566 RMS 0.000555258 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 --- -0.03889 0.00022 0.00189 0.00287 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09357 Eigenvalues --- 0.09514 0.09998 0.10656 0.10955 0.11803 Eigenvalues --- 0.11869 0.12544 0.14557 0.18548 0.18960 Eigenvalues --- 0.22675 0.25202 0.25517 0.25889 0.28337 Eigenvalues --- 0.28657 0.29880 0.30408 0.31508 0.31778 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35269 Eigenvalues --- 0.35972 0.36063 0.36917 0.38789 0.39040 Eigenvalues --- 0.41433 0.41521 0.43837 Eigenvectors required to have negative eigenvalues: R3 R12 D75 D73 D82 1 -0.56215 -0.56154 0.17504 -0.17481 0.15555 D79 R21 D10 D43 D1 1 -0.15507 0.12354 0.11778 -0.11777 -0.11204 RFO step: Lambda0=9.692567084D-06 Lambda=-1.70300094D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05532193 RMS(Int)= 0.00370387 Iteration 2 RMS(Cart)= 0.00445170 RMS(Int)= 0.00122938 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00122937 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86339 -0.00024 0.00000 -0.00160 -0.00131 2.86208 R2 2.61290 0.00035 0.00000 0.00029 0.00011 2.61302 R3 4.32908 -0.00021 0.00000 0.02124 0.02114 4.35022 R4 2.05794 -0.00003 0.00000 -0.00024 -0.00024 2.05771 R5 2.94584 -0.00023 0.00000 -0.00341 -0.00266 2.94317 R6 2.07573 -0.00012 0.00000 -0.00032 -0.00032 2.07541 R7 2.07627 -0.00007 0.00000 0.00003 0.00003 2.07630 R8 2.86251 -0.00017 0.00000 -0.00078 -0.00050 2.86202 R9 2.07582 -0.00013 0.00000 -0.00034 -0.00034 2.07548 R10 2.07647 -0.00009 0.00000 -0.00018 -0.00018 2.07629 R11 2.61161 0.00051 0.00000 0.00148 0.00132 2.61293 R12 4.35035 -0.00020 0.00000 0.00435 0.00423 4.35458 R13 2.05786 -0.00003 0.00000 -0.00015 -0.00015 2.05771 R14 2.66565 0.00053 0.00000 0.00266 0.00231 2.66795 R15 2.05387 0.00002 0.00000 0.00042 0.00042 2.05429 R16 2.05377 0.00002 0.00000 0.00051 0.00051 2.05428 R17 2.06339 0.00031 0.00000 0.00361 0.00361 2.06699 R18 2.09380 -0.00179 0.00000 -0.00757 -0.00757 2.08624 R19 2.68137 -0.00033 0.00000 0.00366 0.00355 2.68492 R20 2.68282 -0.00054 0.00000 0.00204 0.00184 2.68466 R21 2.61337 0.00203 0.00000 0.00145 0.00126 2.61463 R22 2.63170 0.00255 0.00000 0.00253 0.00253 2.63424 R23 2.04407 0.00005 0.00000 -0.00061 -0.00061 2.04346 R24 2.63483 0.00217 0.00000 -0.00064 -0.00052 2.63431 R25 2.04454 0.00003 0.00000 -0.00099 -0.00099 2.04355 A1 2.10616 -0.00024 0.00000 -0.00063 -0.00074 2.10542 A2 1.64818 -0.00013 0.00000 -0.00387 -0.00428 1.64389 A3 2.02387 0.00012 0.00000 -0.00071 -0.00035 2.02352 A4 1.69676 0.00019 0.00000 0.00239 0.00267 1.69943 A5 2.07526 0.00012 0.00000 0.00254 0.00231 2.07756 A6 1.73735 -0.00009 0.00000 -0.00163 -0.00155 1.73580 A7 1.96847 0.00028 0.00000 0.00119 0.00109 1.96957 A8 1.92234 -0.00004 0.00000 0.00069 0.00072 1.92305 A9 1.88637 -0.00015 0.00000 -0.00112 -0.00109 1.88528 A10 1.93692 -0.00010 0.00000 -0.00044 -0.00035 1.93657 A11 1.90602 -0.00009 0.00000 -0.00048 -0.00051 1.90551 A12 1.83838 0.00009 0.00000 0.00004 0.00002 1.83840 A13 1.96851 0.00023 0.00000 0.00111 0.00100 1.96951 A14 1.93725 -0.00009 0.00000 -0.00066 -0.00058 1.93668 A15 1.90561 -0.00006 0.00000 -0.00004 -0.00007 1.90554 A16 1.92234 -0.00004 0.00000 0.00032 0.00035 1.92269 A17 1.88703 -0.00014 0.00000 -0.00123 -0.00120 1.88583 A18 1.83772 0.00008 0.00000 0.00044 0.00042 1.83814 A19 2.10848 -0.00027 0.00000 -0.00200 -0.00210 2.10638 A20 1.64409 -0.00013 0.00000 -0.00158 -0.00200 1.64210 A21 2.02466 0.00013 0.00000 -0.00160 -0.00123 2.02343 A22 1.69189 0.00018 0.00000 0.00614 0.00641 1.69830 A23 2.07596 0.00013 0.00000 0.00197 0.00171 2.07768 A24 1.73715 -0.00003 0.00000 -0.00086 -0.00077 1.73638 A25 2.06996 -0.00003 0.00000 -0.00094 -0.00074 2.06922 A26 2.09649 0.00000 0.00000 0.00009 -0.00001 2.09647 A27 2.08999 0.00002 0.00000 0.00025 0.00011 2.09010 A28 2.06861 0.00004 0.00000 0.00017 0.00037 2.06898 A29 2.09701 -0.00003 0.00000 -0.00024 -0.00033 2.09668 A30 2.09035 -0.00001 0.00000 -0.00013 -0.00026 2.09009 A31 1.92928 0.00120 0.00000 0.00284 0.00268 1.93196 A32 1.91484 -0.00016 0.00000 -0.00202 -0.00043 1.91441 A33 1.91324 -0.00009 0.00000 -0.00014 0.00147 1.91471 A34 1.92828 -0.00162 0.00000 -0.01547 -0.01382 1.91446 A35 1.92827 -0.00166 0.00000 -0.01571 -0.01406 1.91421 A36 1.84831 0.00236 0.00000 0.03155 0.02485 1.87316 A37 1.86629 -0.00010 0.00000 0.00140 0.00150 1.86779 A38 1.77625 0.00030 0.00000 0.01055 0.01188 1.78814 A39 1.53994 0.00032 0.00000 0.00535 0.00516 1.54510 A40 1.89386 -0.00014 0.00000 0.00989 0.00760 1.90146 A41 2.22575 -0.00023 0.00000 -0.00485 -0.00437 2.22138 A42 2.04488 0.00011 0.00000 -0.01459 -0.01342 2.03146 A43 1.87172 -0.00013 0.00000 -0.00314 -0.00307 1.86865 A44 1.77751 0.00019 0.00000 0.00809 0.00951 1.78702 A45 1.54716 0.00029 0.00000 -0.00025 -0.00047 1.54669 A46 1.89219 -0.00003 0.00000 0.01154 0.00935 1.90155 A47 2.22188 -0.00021 0.00000 -0.00175 -0.00123 2.22065 A48 2.04286 0.00006 0.00000 -0.01278 -0.01160 2.03126 A49 1.81966 -0.00054 0.00000 0.03684 0.02861 1.84827 A50 1.81863 -0.00056 0.00000 0.03821 0.02974 1.84838 D1 -0.55434 0.00004 0.00000 0.00150 0.00157 -0.55276 D2 -2.72879 0.00000 0.00000 0.00067 0.00068 -2.72811 D3 1.55456 0.00000 0.00000 0.00088 0.00087 1.55544 D4 1.21016 0.00014 0.00000 0.00179 0.00192 1.21209 D5 -0.96429 0.00010 0.00000 0.00097 0.00103 -0.96326 D6 -2.96412 0.00011 0.00000 0.00117 0.00122 -2.96290 D7 3.00553 0.00000 0.00000 -0.00218 -0.00210 3.00343 D8 0.83108 -0.00004 0.00000 -0.00301 -0.00300 0.82808 D9 -1.16876 -0.00003 0.00000 -0.00281 -0.00280 -1.17156 D10 0.58269 -0.00012 0.00000 -0.00169 -0.00167 0.58101 D11 -2.80794 -0.00012 0.00000 -0.00259 -0.00270 -2.81064 D12 -1.15459 -0.00004 0.00000 0.00155 0.00191 -1.15268 D13 1.73797 -0.00004 0.00000 0.00065 0.00088 1.73885 D14 -2.98924 -0.00009 0.00000 0.00131 0.00146 -2.98777 D15 -0.09668 -0.00009 0.00000 0.00042 0.00044 -0.09624 D16 -1.12869 0.00020 0.00000 0.00103 0.00079 -1.12789 D17 -3.11431 0.00020 0.00000 -0.01411 -0.01258 -3.12689 D18 1.12032 0.00005 0.00000 -0.00162 -0.00137 1.11896 D19 0.99551 -0.00004 0.00000 0.00003 -0.00036 0.99516 D20 -0.99011 -0.00004 0.00000 -0.01511 -0.01373 -1.00384 D21 -3.03866 -0.00018 0.00000 -0.00262 -0.00251 -3.04118 D22 3.10769 0.00012 0.00000 0.00293 0.00239 3.11008 D23 1.12207 0.00012 0.00000 -0.01221 -0.01099 1.11108 D24 -0.92649 -0.00003 0.00000 0.00028 0.00023 -0.92625 D25 0.00634 -0.00001 0.00000 -0.00256 -0.00256 0.00379 D26 -2.16040 -0.00006 0.00000 -0.00329 -0.00332 -2.16372 D27 2.10455 -0.00008 0.00000 -0.00342 -0.00347 2.10108 D28 2.17279 0.00006 0.00000 -0.00109 -0.00106 2.17173 D29 0.00605 0.00001 0.00000 -0.00183 -0.00183 0.00422 D30 -2.01218 0.00000 0.00000 -0.00196 -0.00197 -2.01415 D31 -2.09130 0.00006 0.00000 -0.00158 -0.00153 -2.09284 D32 2.02514 0.00001 0.00000 -0.00232 -0.00230 2.02284 D33 0.00691 0.00000 0.00000 -0.00245 -0.00245 0.00446 D34 0.54315 -0.00002 0.00000 0.00368 0.00360 0.54675 D35 -1.21352 -0.00011 0.00000 -0.00220 -0.00232 -1.21584 D36 -3.00670 -0.00003 0.00000 -0.00012 -0.00020 -3.00690 D37 2.71807 0.00000 0.00000 0.00386 0.00385 2.72192 D38 0.96140 -0.00008 0.00000 -0.00202 -0.00207 0.95933 D39 -0.83178 -0.00001 0.00000 0.00007 0.00005 -0.83172 D40 -1.56570 0.00000 0.00000 0.00387 0.00387 -1.56183 D41 2.96082 -0.00008 0.00000 -0.00201 -0.00205 2.95877 D42 1.16764 -0.00001 0.00000 0.00008 0.00008 1.16771 D43 -0.57615 0.00008 0.00000 -0.00312 -0.00313 -0.57929 D44 2.81242 0.00010 0.00000 -0.00040 -0.00029 2.81213 D45 1.15377 -0.00001 0.00000 -0.00160 -0.00198 1.15179 D46 -1.74084 0.00001 0.00000 0.00111 0.00087 -1.73998 D47 2.98543 0.00010 0.00000 0.00164 0.00149 2.98691 D48 0.09082 0.00012 0.00000 0.00435 0.00433 0.09514 D49 1.12496 -0.00021 0.00000 0.00101 0.00126 1.12622 D50 3.10992 -0.00026 0.00000 0.01693 0.01537 3.12529 D51 -1.12434 -0.00006 0.00000 0.00393 0.00370 -1.12064 D52 -1.00002 0.00006 0.00000 0.00236 0.00274 -0.99728 D53 0.98494 0.00001 0.00000 0.01828 0.01686 1.00180 D54 3.03387 0.00021 0.00000 0.00528 0.00519 3.03905 D55 -3.11157 -0.00011 0.00000 -0.00113 -0.00059 -3.11216 D56 -1.12661 -0.00016 0.00000 0.01479 0.01352 -1.11308 D57 0.92232 0.00004 0.00000 0.00179 0.00185 0.92417 D58 -0.00223 0.00002 0.00000 0.00240 0.00240 0.00016 D59 -2.89577 0.00003 0.00000 0.00331 0.00343 -2.89234 D60 2.89332 0.00000 0.00000 -0.00033 -0.00045 2.89287 D61 -0.00021 0.00000 0.00000 0.00058 0.00058 0.00037 D62 -2.56052 0.00025 0.00000 0.18645 0.18746 -2.37306 D63 1.59129 -0.00008 0.00000 0.19441 0.19337 1.78467 D64 -0.49709 0.00139 0.00000 0.20289 0.20318 -0.29391 D65 2.56495 -0.00038 0.00000 -0.19082 -0.19181 2.37314 D66 -1.58793 -0.00003 0.00000 -0.19765 -0.19663 -1.78456 D67 0.50046 -0.00147 0.00000 -0.20597 -0.20628 0.29418 D68 0.00261 0.00000 0.00000 -0.00135 -0.00135 0.00127 D69 1.90953 0.00014 0.00000 0.01159 0.01231 1.92184 D70 -1.77500 -0.00018 0.00000 0.00247 0.00245 -1.77255 D71 -1.90110 -0.00024 0.00000 -0.01836 -0.01904 -1.92014 D72 0.00581 -0.00010 0.00000 -0.00542 -0.00538 0.00043 D73 2.60447 -0.00042 0.00000 -0.01455 -0.01525 2.58922 D74 1.76776 0.00025 0.00000 0.00478 0.00481 1.77257 D75 -2.60851 0.00039 0.00000 0.01772 0.01847 -2.59004 D76 -0.00985 0.00007 0.00000 0.00859 0.00861 -0.00125 D77 -2.27753 0.00143 0.00000 0.11939 0.12027 -2.15726 D78 -0.31319 0.00141 0.00000 0.12929 0.13025 -0.18294 D79 2.36329 0.00088 0.00000 0.11124 0.11154 2.47482 D80 2.27464 -0.00135 0.00000 -0.11678 -0.11760 2.15704 D81 0.30428 -0.00127 0.00000 -0.12116 -0.12204 0.18224 D82 -2.35771 -0.00090 0.00000 -0.11600 -0.11614 -2.47385 Item Value Threshold Converged? Maximum Force 0.002549 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.360821 0.001800 NO RMS Displacement 0.055244 0.001200 NO Predicted change in Energy=-1.120534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107968 1.366477 0.358578 2 6 0 -2.116186 0.778956 -0.606911 3 6 0 -2.115443 -0.778504 -0.608582 4 6 0 -1.110324 -1.367053 0.359456 5 6 0 -0.787617 -0.706049 1.530271 6 6 0 -0.786273 0.705771 1.529891 7 1 0 -0.321406 -1.245766 2.350699 8 1 0 -0.318732 1.245029 2.349859 9 6 0 2.581017 0.000958 0.174126 10 6 0 0.717334 -0.692417 -0.871211 11 6 0 0.716566 0.691184 -0.872038 12 1 0 2.879708 0.002087 1.226357 13 1 0 3.468002 0.000615 -0.483178 14 8 0 1.783700 1.144950 -0.098341 15 8 0 1.784638 -1.143950 -0.096515 16 1 0 0.389078 -1.347999 -1.666058 17 1 0 0.388376 1.344845 -1.668558 18 1 0 -0.973816 -2.446071 0.306739 19 1 0 -0.970210 2.445308 0.305388 20 1 0 -1.946766 1.172935 -1.617977 21 1 0 -3.113214 1.139102 -0.318058 22 1 0 -1.941377 -1.170275 -1.619757 23 1 0 -3.113389 -1.140245 -0.324956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514547 0.000000 3 C 2.559559 1.557460 0.000000 4 C 2.733531 2.559488 1.514514 0.000000 5 C 2.402259 2.921965 2.518544 1.382705 0.000000 6 C 1.382748 2.517925 2.922812 2.402400 1.411821 7 H 3.378023 4.008515 3.492026 2.145262 1.087083 8 H 2.145423 3.491497 4.009392 3.378060 2.167552 9 C 3.937928 4.824833 4.824616 3.941040 3.699552 10 C 3.013827 3.203690 2.846228 2.304346 2.834110 11 C 2.302035 2.846486 3.201510 3.015036 3.160050 12 H 4.303041 5.378044 5.378462 4.306555 3.747412 13 H 4.849086 5.639528 5.638936 4.851970 4.760634 14 O 2.935914 3.949899 4.377594 3.859418 3.562336 15 O 3.857009 4.378869 3.950493 2.939130 3.074847 16 H 3.702523 3.452836 2.777626 2.520174 3.466011 17 H 2.519682 2.778517 3.449822 3.703152 3.977642 18 H 3.815259 3.541265 2.218537 1.088895 2.135270 19 H 1.088891 2.218621 3.541167 3.815318 3.385961 20 H 2.155878 1.098261 2.203506 3.325870 3.845214 21 H 2.128508 1.098729 2.181092 3.278933 3.497041 22 H 3.323175 2.203614 1.098298 2.155611 3.386643 23 H 3.282162 2.181111 1.098725 2.128881 3.006595 6 7 8 9 10 6 C 0.000000 7 H 2.167562 0.000000 8 H 1.087079 2.490797 0.000000 9 C 3.697770 3.836125 3.832763 0.000000 10 C 3.159281 3.430143 3.899028 2.246510 0.000000 11 C 2.833373 3.900667 3.429171 2.246563 1.383601 12 H 3.745227 3.615027 3.610704 1.093805 3.091599 13 H 4.759049 4.893254 4.890196 1.103989 2.863046 14 O 3.073886 4.018058 3.228609 1.420799 2.260615 15 O 3.560372 3.230270 4.014490 1.420661 1.393977 16 H 3.976621 4.080389 4.832430 3.163946 1.081352 17 H 3.466741 4.834200 4.081378 3.163730 2.212332 18 H 3.386057 2.458484 4.269390 4.317681 2.706078 19 H 2.135235 4.269459 2.458649 4.313154 3.752001 20 H 3.387338 4.923647 4.289454 5.008590 3.336859 21 H 3.002889 4.539168 3.864987 5.827682 4.281768 22 H 3.843709 4.288885 4.921842 5.004183 2.803109 23 H 3.501957 3.868519 4.544698 5.829038 3.895303 11 12 13 14 15 11 C 0.000000 12 H 3.091488 0.000000 13 H 2.863301 1.807928 0.000000 14 O 1.394018 2.064508 2.072312 0.000000 15 O 2.260515 2.064599 2.072016 2.288901 0.000000 16 H 2.212686 4.048708 3.563388 3.258451 2.110140 17 H 1.081400 4.048489 3.563169 2.110087 3.258062 18 H 3.753568 4.657126 5.132249 4.545703 3.076882 19 H 2.703424 4.651815 5.127971 3.072125 4.542410 20 H 2.807462 5.723283 5.655246 4.028207 4.648244 21 H 3.895477 6.292307 6.681004 4.901843 5.408360 22 H 3.329981 5.719936 5.650148 4.642324 4.025438 23 H 4.280419 6.295134 6.681414 5.408785 4.903353 16 17 18 19 20 16 H 0.000000 17 H 2.692845 0.000000 18 H 2.637266 4.486470 0.000000 19 H 4.485916 2.636900 4.891381 0.000000 20 H 3.437089 2.342008 4.212881 2.504382 0.000000 21 H 4.502090 3.758632 4.221475 2.585986 1.746864 22 H 2.337681 3.428697 2.505039 4.209726 2.343216 23 H 3.756194 4.499256 2.584955 4.224541 2.895464 21 22 23 21 H 0.000000 22 H 2.898420 0.000000 23 H 2.279357 1.746718 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 1.103270 -1.366574 0.287687 2 6 0 2.082789 -0.780148 -0.707552 3 6 0 2.082509 0.777310 -0.710411 4 6 0 1.106549 1.366955 0.286370 5 6 0 0.818270 0.706963 1.466701 6 6 0 0.816452 -0.704857 1.467458 7 1 0 0.376618 1.247473 2.300092 8 1 0 0.373101 -1.243321 2.301267 9 6 0 -2.589100 0.000101 0.210970 10 6 0 -0.756806 0.692017 -0.889375 11 6 0 -0.756518 -0.691584 -0.889149 12 1 0 -2.856652 -0.000117 1.271547 13 1 0 -3.495070 0.000251 -0.419908 14 8 0 -1.800535 -1.144381 -0.083986 15 8 0 -1.800667 1.144520 -0.083913 16 1 0 -0.451901 1.346874 -1.694060 17 1 0 -0.452160 -1.345972 -1.694487 18 1 0 0.968902 2.445980 0.236861 19 1 0 0.963649 -2.445397 0.239418 20 1 0 1.883515 -1.174843 -1.712880 21 1 0 3.087778 -1.140423 -0.447928 22 1 0 1.878848 1.168366 -1.716322 23 1 0 3.088499 1.138918 -0.456600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522037 0.9973095 0.9259870 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 648.8382601868 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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001398 0.001351 -0.000540 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577128 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 0.000011229 -0.000079249 0.000110308 2 6 -0.000035169 0.000068063 -0.000004837 3 6 -0.000031838 -0.000071987 -0.000003142 4 6 0.000062253 0.000096978 0.000100206 5 6 0.000043108 0.000081626 -0.000126997 6 6 0.000075175 -0.000091338 -0.000096447 7 1 -0.000013169 0.000005329 0.000013486 8 1 -0.000010838 -0.000006053 0.000010704 9 6 -0.000275059 0.000068335 -0.001215955 10 6 0.000928089 0.000330059 0.000354287 11 6 0.000832616 -0.000324164 0.000300569 12 1 -0.000224454 -0.000018091 -0.000127994 13 1 0.000596878 0.000018105 0.000269409 14 8 -0.000863320 -0.000176539 0.000146709 15 8 -0.000998597 0.000091378 0.000150603 16 1 -0.000062329 -0.000006120 0.000047575 17 1 -0.000084632 0.000011360 0.000062839 18 1 0.000028742 -0.000006955 0.000050631 19 1 0.000032706 0.000007588 0.000040744 20 1 0.000009938 0.000019598 -0.000018228 21 1 -0.000008864 0.000006557 -0.000030913 22 1 -0.000004726 -0.000018266 -0.000018600 23 1 -0.000007739 -0.000006212 -0.000014955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001215955 RMS 0.000294761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937447 RMS 0.000148957 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 --- -0.03891 0.00022 0.00190 0.00408 0.00438 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10658 0.10960 0.11803 Eigenvalues --- 0.11867 0.12628 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25513 0.25782 0.25891 0.28658 Eigenvalues --- 0.29155 0.29885 0.30411 0.31510 0.31910 Eigenvalues --- 0.31963 0.32745 0.33963 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37266 0.38791 0.39082 Eigenvalues --- 0.41530 0.41590 0.43840 Eigenvectors required to have negative eigenvalues: R3 R12 D73 D75 D82 1 -0.56219 -0.56153 -0.17450 0.17445 0.15650 D79 R21 D10 D43 D1 1 -0.15625 0.12391 0.11773 -0.11760 -0.11205 RFO step: Lambda0=5.521560848D-07 Lambda=-1.98735630D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00367973 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86208 0.00002 0.00000 -0.00008 -0.00008 2.86200 R2 2.61302 -0.00009 0.00000 -0.00027 -0.00027 2.61275 R3 4.35022 -0.00003 0.00000 0.00486 0.00486 4.35507 R4 2.05771 0.00001 0.00000 0.00005 0.00005 2.05776 R5 2.94317 0.00002 0.00000 0.00036 0.00036 2.94353 R6 2.07541 0.00002 0.00000 0.00019 0.00019 2.07560 R7 2.07630 0.00000 0.00000 0.00004 0.00004 2.07633 R8 2.86202 0.00002 0.00000 0.00051 0.00051 2.86252 R9 2.07548 0.00002 0.00000 0.00001 0.00001 2.07549 R10 2.07629 0.00001 0.00000 -0.00005 -0.00005 2.07624 R11 2.61293 -0.00011 0.00000 0.00047 0.00048 2.61341 R12 4.35458 -0.00004 0.00000 -0.01130 -0.01130 4.34328 R13 2.05771 0.00001 0.00000 0.00007 0.00007 2.05778 R14 2.66795 -0.00015 0.00000 -0.00073 -0.00073 2.66723 R15 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R16 2.05428 0.00000 0.00000 0.00004 0.00004 2.05432 R17 2.06699 -0.00019 0.00000 -0.00044 -0.00044 2.06656 R18 2.08624 0.00032 0.00000 0.00095 0.00095 2.08718 R19 2.68492 -0.00019 0.00000 -0.00012 -0.00012 2.68481 R20 2.68466 -0.00011 0.00000 -0.00048 -0.00048 2.68418 R21 2.61463 -0.00030 0.00000 -0.00041 -0.00041 2.61422 R22 2.63424 -0.00094 0.00000 -0.00186 -0.00186 2.63238 R23 2.04346 -0.00001 0.00000 0.00020 0.00020 2.04366 R24 2.63431 -0.00088 0.00000 -0.00361 -0.00361 2.63071 R25 2.04355 -0.00001 0.00000 -0.00016 -0.00016 2.04339 A1 2.10542 0.00006 0.00000 0.00142 0.00141 2.10683 A2 1.64389 0.00004 0.00000 -0.00165 -0.00165 1.64225 A3 2.02352 -0.00002 0.00000 0.00031 0.00031 2.02382 A4 1.69943 -0.00007 0.00000 -0.00182 -0.00182 1.69761 A5 2.07756 -0.00002 0.00000 -0.00034 -0.00034 2.07722 A6 1.73580 0.00001 0.00000 0.00021 0.00021 1.73600 A7 1.96957 -0.00005 0.00000 -0.00044 -0.00045 1.96912 A8 1.92305 0.00001 0.00000 -0.00036 -0.00036 1.92269 A9 1.88528 0.00003 0.00000 0.00103 0.00103 1.88631 A10 1.93657 0.00002 0.00000 0.00027 0.00027 1.93684 A11 1.90551 0.00001 0.00000 -0.00006 -0.00005 1.90546 A12 1.83840 -0.00002 0.00000 -0.00041 -0.00041 1.83799 A13 1.96951 -0.00005 0.00000 -0.00031 -0.00032 1.96919 A14 1.93668 0.00002 0.00000 -0.00007 -0.00007 1.93661 A15 1.90554 0.00001 0.00000 0.00011 0.00012 1.90566 A16 1.92269 0.00001 0.00000 0.00023 0.00024 1.92292 A17 1.88583 0.00002 0.00000 -0.00027 -0.00027 1.88556 A18 1.83814 -0.00001 0.00000 0.00035 0.00034 1.83848 A19 2.10638 0.00005 0.00000 -0.00134 -0.00136 2.10502 A20 1.64210 0.00005 0.00000 0.00311 0.00311 1.64521 A21 2.02343 -0.00002 0.00000 0.00009 0.00009 2.02352 A22 1.69830 -0.00006 0.00000 0.00219 0.00220 1.70050 A23 2.07768 -0.00002 0.00000 -0.00077 -0.00077 2.07691 A24 1.73638 0.00001 0.00000 -0.00043 -0.00043 1.73595 A25 2.06922 0.00001 0.00000 -0.00072 -0.00072 2.06851 A26 2.09647 0.00001 0.00000 0.00050 0.00050 2.09698 A27 2.09010 -0.00001 0.00000 0.00030 0.00030 2.09040 A28 2.06898 0.00000 0.00000 0.00034 0.00034 2.06931 A29 2.09668 0.00001 0.00000 -0.00011 -0.00011 2.09657 A30 2.09009 -0.00001 0.00000 0.00010 0.00010 2.09019 A31 1.93196 -0.00019 0.00000 -0.00230 -0.00229 1.92967 A32 1.91441 -0.00026 0.00000 -0.00281 -0.00281 1.91160 A33 1.91471 -0.00028 0.00000 -0.00227 -0.00228 1.91243 A34 1.91446 0.00035 0.00000 0.00361 0.00361 1.91807 A35 1.91421 0.00038 0.00000 0.00383 0.00383 1.91804 A36 1.87316 0.00002 0.00000 0.00001 0.00001 1.87317 A37 1.86779 0.00001 0.00000 0.00203 0.00202 1.86981 A38 1.78814 -0.00025 0.00000 -0.00180 -0.00180 1.78634 A39 1.54510 0.00001 0.00000 0.00244 0.00244 1.54754 A40 1.90146 0.00015 0.00000 -0.00002 -0.00002 1.90144 A41 2.22138 0.00000 0.00000 -0.00173 -0.00174 2.21965 A42 2.03146 -0.00005 0.00000 0.00012 0.00012 2.03158 A43 1.86865 0.00002 0.00000 -0.00183 -0.00183 1.86681 A44 1.78702 -0.00023 0.00000 -0.00098 -0.00097 1.78604 A45 1.54669 -0.00001 0.00000 -0.00349 -0.00349 1.54321 A46 1.90155 0.00012 0.00000 0.00071 0.00071 1.90225 A47 2.22065 0.00002 0.00000 0.00129 0.00128 2.22193 A48 2.03126 -0.00004 0.00000 0.00151 0.00150 2.03277 A49 1.84827 -0.00019 0.00000 -0.00083 -0.00083 1.84744 A50 1.84838 -0.00021 0.00000 -0.00063 -0.00063 1.84775 D1 -0.55276 0.00002 0.00000 0.00671 0.00671 -0.54605 D2 -2.72811 0.00002 0.00000 0.00696 0.00696 -2.72115 D3 1.55544 0.00002 0.00000 0.00707 0.00707 1.56250 D4 1.21209 -0.00002 0.00000 0.00381 0.00381 1.21590 D5 -0.96326 -0.00002 0.00000 0.00406 0.00406 -0.95920 D6 -2.96290 -0.00002 0.00000 0.00417 0.00417 -2.95873 D7 3.00343 0.00000 0.00000 0.00325 0.00325 3.00668 D8 0.82808 0.00001 0.00000 0.00350 0.00350 0.83158 D9 -1.17156 0.00001 0.00000 0.00361 0.00361 -1.16795 D10 0.58101 0.00000 0.00000 -0.00178 -0.00179 0.57923 D11 -2.81064 0.00001 0.00000 -0.00027 -0.00027 -2.81091 D12 -1.15268 -0.00002 0.00000 0.00098 0.00098 -1.15170 D13 1.73885 -0.00001 0.00000 0.00249 0.00250 1.74135 D14 -2.98777 0.00001 0.00000 0.00195 0.00194 -2.98583 D15 -0.09624 0.00002 0.00000 0.00346 0.00346 -0.09278 D16 -1.12789 -0.00004 0.00000 0.00225 0.00225 -1.12564 D17 -3.12689 -0.00008 0.00000 0.00259 0.00259 -3.12431 D18 1.11896 -0.00002 0.00000 0.00193 0.00193 1.12089 D19 0.99516 0.00002 0.00000 0.00308 0.00307 0.99823 D20 -1.00384 -0.00003 0.00000 0.00341 0.00341 -1.00043 D21 -3.04118 0.00003 0.00000 0.00275 0.00276 -3.03842 D22 3.11008 -0.00002 0.00000 0.00227 0.00227 3.11235 D23 1.11108 -0.00007 0.00000 0.00261 0.00261 1.11369 D24 -0.92625 -0.00001 0.00000 0.00195 0.00195 -0.92430 D25 0.00379 0.00000 0.00000 -0.00947 -0.00947 -0.00568 D26 -2.16372 0.00001 0.00000 -0.00949 -0.00949 -2.17321 D27 2.10108 0.00001 0.00000 -0.00994 -0.00994 2.09115 D28 2.17173 -0.00002 0.00000 -0.01007 -0.01007 2.16167 D29 0.00422 -0.00001 0.00000 -0.01009 -0.01009 -0.00586 D30 -2.01415 -0.00001 0.00000 -0.01054 -0.01054 -2.02469 D31 -2.09284 -0.00001 0.00000 -0.01045 -0.01044 -2.10328 D32 2.02284 0.00000 0.00000 -0.01047 -0.01047 2.01237 D33 0.00446 0.00000 0.00000 -0.01092 -0.01092 -0.00646 D34 0.54675 -0.00001 0.00000 0.00879 0.00879 0.55554 D35 -1.21584 0.00002 0.00000 0.00454 0.00454 -1.21130 D36 -3.00690 -0.00001 0.00000 0.00341 0.00341 -3.00348 D37 2.72192 -0.00001 0.00000 0.00865 0.00865 2.73057 D38 0.95933 0.00002 0.00000 0.00440 0.00440 0.96373 D39 -0.83172 -0.00001 0.00000 0.00327 0.00327 -0.82845 D40 -1.56183 -0.00001 0.00000 0.00904 0.00904 -1.55279 D41 2.95877 0.00002 0.00000 0.00478 0.00478 2.96355 D42 1.16771 -0.00001 0.00000 0.00365 0.00365 1.17137 D43 -0.57929 0.00000 0.00000 -0.00409 -0.00409 -0.58338 D44 2.81213 -0.00001 0.00000 -0.00451 -0.00450 2.80763 D45 1.15179 0.00003 0.00000 0.00065 0.00065 1.15244 D46 -1.73998 0.00002 0.00000 0.00024 0.00023 -1.73974 D47 2.98691 -0.00001 0.00000 0.00126 0.00126 2.98817 D48 0.09514 -0.00002 0.00000 0.00085 0.00085 0.09599 D49 1.12622 0.00003 0.00000 0.00248 0.00248 1.12870 D50 3.12529 0.00009 0.00000 0.00245 0.00245 3.12773 D51 -1.12064 0.00002 0.00000 0.00299 0.00299 -1.11765 D52 -0.99728 -0.00002 0.00000 0.00289 0.00289 -0.99438 D53 1.00180 0.00004 0.00000 0.00286 0.00285 1.00465 D54 3.03905 -0.00003 0.00000 0.00340 0.00340 3.04245 D55 -3.11216 0.00002 0.00000 0.00320 0.00320 -3.10895 D56 -1.11308 0.00008 0.00000 0.00316 0.00316 -1.10992 D57 0.92417 0.00001 0.00000 0.00371 0.00371 0.92788 D58 0.00016 0.00000 0.00000 0.00069 0.00069 0.00086 D59 -2.89234 -0.00001 0.00000 -0.00079 -0.00079 -2.89312 D60 2.89287 0.00002 0.00000 0.00113 0.00113 2.89400 D61 0.00037 0.00000 0.00000 -0.00034 -0.00034 0.00002 D62 -2.37306 0.00017 0.00000 0.00096 0.00096 -2.37210 D63 1.78467 0.00035 0.00000 0.00329 0.00330 1.78796 D64 -0.29391 -0.00030 0.00000 -0.00332 -0.00332 -0.29724 D65 2.37314 -0.00015 0.00000 -0.00373 -0.00373 2.36941 D66 -1.78456 -0.00033 0.00000 -0.00558 -0.00559 -1.79014 D67 0.29418 0.00031 0.00000 0.00089 0.00089 0.29508 D68 0.00127 0.00000 0.00000 -0.00350 -0.00350 -0.00224 D69 1.92184 -0.00020 0.00000 -0.00518 -0.00518 1.91666 D70 -1.77255 -0.00001 0.00000 0.00211 0.00211 -1.77044 D71 -1.92014 0.00021 0.00000 -0.00239 -0.00239 -1.92254 D72 0.00043 0.00001 0.00000 -0.00407 -0.00407 -0.00364 D73 2.58922 0.00020 0.00000 0.00322 0.00322 2.59244 D74 1.77257 0.00002 0.00000 0.00066 0.00065 1.77323 D75 -2.59004 -0.00018 0.00000 -0.00102 -0.00102 -2.59106 D76 -0.00125 0.00000 0.00000 0.00627 0.00627 0.00502 D77 -2.15726 -0.00015 0.00000 0.00046 0.00046 -2.15681 D78 -0.18294 -0.00020 0.00000 0.00189 0.00189 -0.18105 D79 2.47482 -0.00002 0.00000 -0.00144 -0.00145 2.47338 D80 2.15704 0.00015 0.00000 0.00226 0.00225 2.15929 D81 0.18224 0.00019 0.00000 0.00450 0.00450 0.18674 D82 -2.47385 0.00001 0.00000 -0.00185 -0.00186 -2.47571 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.017540 0.001800 NO RMS Displacement 0.003680 0.001200 NO Predicted change in Energy=-9.682738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110032 1.367052 0.359004 2 6 0 -2.115286 0.778423 -0.608830 3 6 0 -2.115730 -0.779225 -0.606445 4 6 0 -1.105170 -1.365681 0.357611 5 6 0 -0.784187 -0.705086 1.529428 6 6 0 -0.786295 0.706347 1.529586 7 1 0 -0.317306 -1.244256 2.349829 8 1 0 -0.320944 1.246541 2.350210 9 6 0 2.578929 -0.001818 0.173134 10 6 0 0.715580 -0.691180 -0.872188 11 6 0 0.717865 0.692203 -0.871679 12 1 0 2.873610 -0.003184 1.226255 13 1 0 3.470274 -0.000741 -0.479094 14 8 0 1.781854 1.143182 -0.095461 15 8 0 1.781867 -1.145467 -0.099473 16 1 0 0.387092 -1.343837 -1.669485 17 1 0 0.388157 1.348413 -1.665358 18 1 0 -0.967051 -2.444534 0.304956 19 1 0 -0.972983 2.446023 0.306249 20 1 0 -1.941224 1.169952 -1.620165 21 1 0 -3.113411 1.140023 -0.325569 22 1 0 -1.947818 -1.173695 -1.617615 23 1 0 -3.112095 -1.139568 -0.315674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514504 0.000000 3 C 2.559302 1.557650 0.000000 4 C 2.732738 2.559594 1.514783 0.000000 5 C 2.402046 2.923144 2.518026 1.382957 0.000000 6 C 1.382606 2.518776 2.921805 2.401771 1.411435 7 H 3.377978 4.009691 3.491438 2.145788 1.087079 8 H 2.145247 3.492093 4.008340 3.377746 2.167286 9 C 3.939135 4.822436 4.822025 3.932777 3.693869 10 C 3.014135 3.200452 2.845117 2.298366 2.831475 11 C 2.304605 2.846623 3.203859 3.011560 3.158147 12 H 4.301055 5.372851 5.371643 4.294372 3.736852 13 H 4.853088 5.641134 5.641426 4.847455 4.757173 14 O 2.935926 3.947695 4.375833 3.851568 3.555408 15 O 3.858242 4.375911 3.947457 2.931280 3.071138 16 H 3.702035 3.448314 2.777221 2.517229 3.465969 17 H 2.518523 2.776395 3.452187 3.699829 3.974658 18 H 3.814650 3.541313 2.218867 1.088932 2.135052 19 H 1.088918 2.218809 3.541342 3.814341 3.385454 20 H 2.155653 1.098359 2.203945 3.322652 3.843753 21 H 2.129252 1.098748 2.181232 3.283035 3.502960 22 H 3.326305 2.203737 1.098302 2.156022 3.387847 23 H 3.278199 2.181343 1.098698 2.128893 3.002054 6 7 8 9 10 6 C 0.000000 7 H 2.167395 0.000000 8 H 1.087100 2.490800 0.000000 9 C 3.696782 3.830122 3.835013 0.000000 10 C 3.158675 3.428431 3.900384 2.244991 0.000000 11 C 2.833508 3.898662 3.430303 2.244295 1.383386 12 H 3.740368 3.603419 3.609745 1.093574 3.087701 13 H 4.759532 4.888241 4.892239 1.104490 2.866978 14 O 3.070341 4.010708 3.227034 1.420738 2.259453 15 O 3.560689 3.227286 4.018018 1.420407 1.392994 16 H 3.976700 4.081787 4.834183 3.162343 1.081457 17 H 3.463994 4.831288 4.078969 3.162698 2.212751 18 H 3.385327 2.458525 4.269023 4.307924 2.700215 19 H 2.134919 4.268992 2.457985 4.315753 3.752599 20 H 3.386698 4.922029 4.288945 5.002074 3.328947 21 H 3.007515 4.545410 3.868981 5.827113 4.279401 22 H 3.845590 4.290007 4.924215 5.007146 2.807520 23 H 3.495959 3.863510 4.537728 5.824187 3.893822 11 12 13 14 15 11 C 0.000000 12 H 3.087415 0.000000 13 H 2.865318 1.806718 0.000000 14 O 1.392110 2.062285 2.075209 0.000000 15 O 2.259521 2.062588 2.074904 2.288652 0.000000 16 H 2.211643 4.045422 3.567485 3.257020 2.109428 17 H 1.081316 4.045457 3.567475 2.109286 3.257892 18 H 3.750004 4.643238 5.126081 4.537457 3.067196 19 H 2.705986 4.652022 5.132830 3.073743 4.544514 20 H 2.803431 5.714979 5.653041 4.023276 4.640590 21 H 3.895825 6.289635 6.683548 4.900672 5.407249 22 H 3.338242 5.718729 5.659308 4.647077 4.026922 23 H 4.281719 6.284710 6.682156 5.404644 4.898739 16 17 18 19 20 16 H 0.000000 17 H 2.692253 0.000000 18 H 2.635081 4.483879 0.000000 19 H 4.485127 2.635277 4.890561 0.000000 20 H 3.426751 2.336644 4.209467 2.505378 0.000000 21 H 4.497687 3.754923 4.225337 2.585781 1.746682 22 H 2.341674 3.438035 2.504638 4.213539 2.343658 23 H 3.757504 4.501495 2.586374 4.221262 2.899399 21 22 23 21 H 0.000000 22 H 2.895045 0.000000 23 H 2.279613 1.746927 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 1.106803 -1.366889 0.284336 2 6 0 2.082813 -0.775116 -0.711119 3 6 0 2.081980 0.782522 -0.705151 4 6 0 1.099539 1.365834 0.289395 5 6 0 0.813535 0.702268 1.468569 6 6 0 0.816867 -0.709159 1.465406 7 1 0 0.370380 1.239128 2.303515 8 1 0 0.376181 -1.251659 2.298038 9 6 0 -2.587198 -0.001036 0.209581 10 6 0 -0.755813 0.692446 -0.888188 11 6 0 -0.756886 -0.690937 -0.890806 12 1 0 -2.850956 -0.002349 1.270870 13 1 0 -3.497234 -0.001455 -0.416303 14 8 0 -1.797330 -1.144677 -0.084850 15 8 0 -1.799439 1.143974 -0.083576 16 1 0 -0.451346 1.347227 -1.693242 17 1 0 -0.449963 -1.345025 -1.695301 18 1 0 0.959007 2.444676 0.243292 19 1 0 0.969203 -2.445864 0.233120 20 1 0 1.879588 -1.164497 -1.717833 21 1 0 3.089108 -1.136431 -0.458003 22 1 0 1.884227 1.179143 -1.710066 23 1 0 3.086110 1.143129 -0.442811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528861 0.9986141 0.9271139 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 649.0813715829 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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001399 0.000182 -0.000544 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585253 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 0.000075332 0.000044069 -0.000044613 2 6 -0.000040037 -0.000007168 -0.000010682 3 6 0.000071284 -0.000020111 -0.000009815 4 6 -0.000063180 0.000016918 0.000069660 5 6 0.000019356 -0.000036436 -0.000055501 6 6 -0.000027457 0.000002954 0.000052643 7 1 0.000032286 0.000005501 -0.000017695 8 1 0.000008526 0.000000334 -0.000008305 9 6 0.000129828 0.000045253 0.000125658 10 6 0.000080784 0.000016821 -0.000232026 11 6 -0.000300764 -0.000043140 -0.000060601 12 1 0.000031027 -0.000019866 0.000028783 13 1 -0.000021013 0.000014959 -0.000029469 14 8 0.000170367 -0.000049494 0.000078846 15 8 -0.000131352 0.000039765 0.000104122 16 1 -0.000033769 -0.000000684 0.000015601 17 1 0.000005695 -0.000019982 -0.000033856 18 1 0.000014623 0.000003192 -0.000001462 19 1 -0.000034435 0.000007128 0.000028097 20 1 0.000001412 -0.000006090 0.000005893 21 1 0.000010037 0.000006633 0.000001897 22 1 0.000004900 0.000003023 -0.000002970 23 1 -0.000003451 -0.000003580 -0.000004203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300764 RMS 0.000066362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233503 RMS 0.000030964 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 -0.00032 0.00238 0.00404 0.00473 Eigenvalues --- 0.01344 0.01448 0.01499 0.01606 0.02305 Eigenvalues --- 0.02370 0.02528 0.02842 0.03214 0.03498 Eigenvalues --- 0.03607 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07203 0.07503 Eigenvalues --- 0.07548 0.07946 0.08524 0.09189 0.09439 Eigenvalues --- 0.09565 0.10153 0.10659 0.10959 0.11804 Eigenvalues --- 0.11868 0.12631 0.14564 0.18600 0.18980 Eigenvalues --- 0.23123 0.25514 0.25797 0.25892 0.28658 Eigenvalues --- 0.29167 0.29885 0.30412 0.31510 0.31911 Eigenvalues --- 0.31970 0.32753 0.33971 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37379 0.38791 0.39104 Eigenvalues --- 0.41532 0.41593 0.43841 Eigenvectors required to have negative eigenvalues: R3 R12 D73 D75 D82 1 -0.56318 -0.56114 -0.17443 0.17416 0.15661 D79 R21 D10 D43 D70 1 -0.15622 0.12366 0.11806 -0.11686 -0.11238 RFO step: Lambda0=1.275400206D-09 Lambda=-3.21320094D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06221702 RMS(Int)= 0.00239400 Iteration 2 RMS(Cart)= 0.00298474 RMS(Int)= 0.00063569 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00063569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86200 0.00002 0.00000 0.00021 0.00025 2.86225 R2 2.61275 0.00002 0.00000 0.00191 0.00191 2.61466 R3 4.35507 -0.00002 0.00000 -0.00155 -0.00161 4.35346 R4 2.05776 0.00000 0.00000 0.00059 0.00059 2.05834 R5 2.94353 0.00003 0.00000 0.00049 0.00061 2.94414 R6 2.07560 -0.00001 0.00000 0.00142 0.00142 2.07702 R7 2.07633 -0.00001 0.00000 -0.00073 -0.00073 2.07560 R8 2.86252 -0.00003 0.00000 -0.00083 -0.00076 2.86177 R9 2.07549 0.00000 0.00000 -0.00183 -0.00183 2.07366 R10 2.07624 0.00000 0.00000 0.00077 0.00077 2.07700 R11 2.61341 -0.00005 0.00000 -0.00261 -0.00258 2.61083 R12 4.34328 -0.00003 0.00000 -0.01091 -0.01094 4.33234 R13 2.05778 0.00000 0.00000 -0.00060 -0.00060 2.05719 R14 2.66723 0.00001 0.00000 0.00041 0.00044 2.66766 R15 2.05428 0.00000 0.00000 0.00008 0.00008 2.05436 R16 2.05432 0.00000 0.00000 -0.00044 -0.00044 2.05388 R17 2.06656 0.00003 0.00000 0.00087 0.00087 2.06743 R18 2.08718 0.00000 0.00000 0.00039 0.00039 2.08757 R19 2.68481 0.00000 0.00000 -0.00128 -0.00099 2.68381 R20 2.68418 0.00007 0.00000 0.00129 0.00162 2.68580 R21 2.61422 -0.00007 0.00000 -0.00110 -0.00164 2.61258 R22 2.63238 0.00005 0.00000 0.00608 0.00599 2.63837 R23 2.04366 0.00000 0.00000 -0.00020 -0.00020 2.04346 R24 2.63071 0.00023 0.00000 0.00874 0.00858 2.63928 R25 2.04339 0.00001 0.00000 0.00039 0.00039 2.04378 A1 2.10683 0.00000 0.00000 0.01688 0.01570 2.12253 A2 1.64225 -0.00001 0.00000 -0.02268 -0.02337 1.61887 A3 2.02382 0.00001 0.00000 -0.00534 -0.00435 2.01947 A4 1.69761 -0.00002 0.00000 -0.01134 -0.01078 1.68682 A5 2.07722 -0.00001 0.00000 -0.00432 -0.00426 2.07295 A6 1.73600 0.00003 0.00000 0.01726 0.01751 1.75352 A7 1.96912 -0.00001 0.00000 -0.00248 -0.00607 1.96305 A8 1.92269 0.00000 0.00000 -0.00824 -0.00714 1.91555 A9 1.88631 0.00000 0.00000 0.01160 0.01272 1.89904 A10 1.93684 0.00000 0.00000 0.00100 0.00189 1.93873 A11 1.90546 0.00001 0.00000 0.00239 0.00359 1.90904 A12 1.83799 0.00000 0.00000 -0.00390 -0.00443 1.83356 A13 1.96919 0.00001 0.00000 0.00220 -0.00148 1.96771 A14 1.93661 0.00000 0.00000 -0.00165 -0.00061 1.93600 A15 1.90566 0.00000 0.00000 -0.00165 -0.00055 1.90511 A16 1.92292 0.00000 0.00000 0.00778 0.00904 1.93197 A17 1.88556 0.00000 0.00000 -0.01107 -0.01006 1.87549 A18 1.83848 0.00000 0.00000 0.00410 0.00356 1.84204 A19 2.10502 0.00002 0.00000 -0.01506 -0.01612 2.08890 A20 1.64521 -0.00001 0.00000 0.02494 0.02425 1.66946 A21 2.02352 0.00000 0.00000 0.00649 0.00743 2.03095 A22 1.70050 -0.00001 0.00000 0.00355 0.00407 1.70457 A23 2.07691 -0.00001 0.00000 0.00199 0.00201 2.07892 A24 1.73595 0.00000 0.00000 -0.01304 -0.01287 1.72308 A25 2.06851 0.00002 0.00000 -0.00172 -0.00250 2.06601 A26 2.09698 -0.00001 0.00000 0.00303 0.00340 2.10038 A27 2.09040 -0.00001 0.00000 -0.00043 -0.00003 2.09037 A28 2.06931 -0.00001 0.00000 0.00201 0.00119 2.07050 A29 2.09657 0.00000 0.00000 -0.00516 -0.00482 2.09175 A30 2.09019 0.00001 0.00000 -0.00031 0.00008 2.09027 A31 1.92967 0.00001 0.00000 0.00251 0.00251 1.93218 A32 1.91160 0.00005 0.00000 0.00443 0.00437 1.91597 A33 1.91243 0.00004 0.00000 0.00173 0.00166 1.91409 A34 1.91807 0.00000 0.00000 -0.00206 -0.00202 1.91605 A35 1.91804 0.00001 0.00000 -0.00112 -0.00106 1.91699 A36 1.87317 -0.00010 0.00000 -0.00570 -0.00569 1.86748 A37 1.86981 0.00000 0.00000 0.00007 -0.00113 1.86869 A38 1.78634 -0.00006 0.00000 -0.03399 -0.03339 1.75294 A39 1.54754 0.00000 0.00000 0.01334 0.01382 1.56137 A40 1.90144 -0.00001 0.00000 0.00200 0.00212 1.90356 A41 2.21965 0.00001 0.00000 0.00395 0.00357 2.22321 A42 2.03158 0.00003 0.00000 0.00308 0.00321 2.03480 A43 1.86681 0.00002 0.00000 0.00112 -0.00008 1.86673 A44 1.78604 -0.00001 0.00000 0.01361 0.01429 1.80033 A45 1.54321 0.00002 0.00000 -0.00474 -0.00424 1.53897 A46 1.90225 -0.00004 0.00000 -0.00716 -0.00689 1.89536 A47 2.22193 -0.00001 0.00000 0.00053 0.00023 2.22216 A48 2.03277 0.00004 0.00000 0.00252 0.00256 2.03533 A49 1.84744 0.00006 0.00000 0.00298 0.00242 1.84986 A50 1.84775 0.00009 0.00000 -0.00023 -0.00060 1.84714 D1 -0.54605 0.00001 0.00000 0.11815 0.11807 -0.42799 D2 -2.72115 0.00001 0.00000 0.12497 0.12540 -2.59575 D3 1.56250 0.00001 0.00000 0.12753 0.12745 1.68995 D4 1.21590 -0.00002 0.00000 0.09393 0.09338 1.30928 D5 -0.95920 -0.00002 0.00000 0.10074 0.10071 -0.85848 D6 -2.95873 -0.00002 0.00000 0.10331 0.10277 -2.85596 D7 3.00668 0.00001 0.00000 0.10073 0.10040 3.10708 D8 0.83158 0.00001 0.00000 0.10755 0.10774 0.93932 D9 -1.16795 0.00001 0.00000 0.11011 0.10979 -1.05816 D10 0.57923 0.00000 0.00000 -0.01383 -0.01451 0.56471 D11 -2.81091 -0.00002 0.00000 -0.02943 -0.03000 -2.84091 D12 -1.15170 0.00002 0.00000 0.01630 0.01671 -1.13499 D13 1.74135 0.00001 0.00000 0.00070 0.00123 1.74258 D14 -2.98583 0.00000 0.00000 0.00409 0.00385 -2.98198 D15 -0.09278 -0.00002 0.00000 -0.01151 -0.01164 -0.10442 D16 -1.12564 0.00001 0.00000 0.04801 0.04909 -1.07656 D17 -3.12431 0.00005 0.00000 0.04963 0.05055 -3.07376 D18 1.12089 0.00000 0.00000 0.04706 0.04776 1.16865 D19 0.99823 0.00000 0.00000 0.05900 0.05925 1.05748 D20 -1.00043 0.00004 0.00000 0.06062 0.06071 -0.93972 D21 -3.03842 -0.00001 0.00000 0.05805 0.05793 -2.98049 D22 3.11235 -0.00001 0.00000 0.05571 0.05614 -3.11470 D23 1.11369 0.00004 0.00000 0.05734 0.05760 1.17128 D24 -0.92430 -0.00001 0.00000 0.05476 0.05481 -0.86949 D25 -0.00568 0.00001 0.00000 -0.15498 -0.15478 -0.16047 D26 -2.17321 0.00000 0.00000 -0.16562 -0.16513 -2.33834 D27 2.09115 0.00000 0.00000 -0.16867 -0.16878 1.92237 D28 2.16167 0.00000 0.00000 -0.16693 -0.16723 1.99443 D29 -0.00586 0.00000 0.00000 -0.17756 -0.17758 -0.18345 D30 -2.02469 0.00000 0.00000 -0.18062 -0.18123 -2.20592 D31 -2.10328 0.00001 0.00000 -0.16967 -0.16940 -2.27268 D32 2.01237 0.00000 0.00000 -0.18031 -0.17975 1.83262 D33 -0.00646 0.00001 0.00000 -0.18337 -0.18340 -0.18985 D34 0.55554 -0.00002 0.00000 0.11334 0.11328 0.66882 D35 -1.21130 0.00000 0.00000 0.09666 0.09704 -1.11426 D36 -3.00348 0.00000 0.00000 0.09730 0.09744 -2.90605 D37 2.73057 -0.00001 0.00000 0.11875 0.11833 2.84890 D38 0.96373 0.00000 0.00000 0.10207 0.10209 1.06582 D39 -0.82845 0.00001 0.00000 0.10271 0.10249 -0.72597 D40 -1.55279 -0.00002 0.00000 0.12159 0.12169 -1.43110 D41 2.96355 0.00000 0.00000 0.10491 0.10545 3.06900 D42 1.17137 0.00001 0.00000 0.10555 0.10585 1.27722 D43 -0.58338 0.00002 0.00000 -0.00866 -0.00804 -0.59142 D44 2.80763 0.00003 0.00000 -0.01251 -0.01198 2.79564 D45 1.15244 0.00001 0.00000 0.01961 0.01924 1.17168 D46 -1.73974 0.00001 0.00000 0.01576 0.01530 -1.72444 D47 2.98817 0.00000 0.00000 0.00698 0.00713 2.99531 D48 0.09599 0.00000 0.00000 0.00313 0.00319 0.09918 D49 1.12870 0.00001 0.00000 0.04659 0.04540 1.17410 D50 3.12773 -0.00002 0.00000 0.03393 0.03305 -3.12240 D51 -1.11765 0.00000 0.00000 0.03734 0.03655 -1.08110 D52 -0.99438 0.00000 0.00000 0.05643 0.05613 -0.93825 D53 1.00465 -0.00003 0.00000 0.04377 0.04378 1.04843 D54 3.04245 -0.00001 0.00000 0.04718 0.04729 3.08974 D55 -3.10895 0.00001 0.00000 0.05669 0.05618 -3.05277 D56 -1.10992 -0.00002 0.00000 0.04402 0.04383 -1.06608 D57 0.92788 0.00000 0.00000 0.04743 0.04734 0.97522 D58 0.00086 -0.00002 0.00000 -0.03903 -0.03906 -0.03820 D59 -2.89312 0.00000 0.00000 -0.02278 -0.02287 -2.91599 D60 2.89400 -0.00002 0.00000 -0.03469 -0.03463 2.85937 D61 0.00002 0.00000 0.00000 -0.01844 -0.01845 -0.01842 D62 -2.37210 0.00002 0.00000 -0.02879 -0.02884 -2.40095 D63 1.78796 -0.00002 0.00000 -0.03344 -0.03348 1.75448 D64 -0.29724 0.00003 0.00000 -0.02756 -0.02775 -0.32499 D65 2.36941 0.00003 0.00000 0.01997 0.02000 2.38940 D66 -1.79014 0.00006 0.00000 0.02349 0.02350 -1.76664 D67 0.29508 0.00000 0.00000 0.01700 0.01715 0.31223 D68 -0.00224 -0.00001 0.00000 -0.06767 -0.06768 -0.06992 D69 1.91666 -0.00002 0.00000 -0.05471 -0.05442 1.86224 D70 -1.77044 -0.00004 0.00000 -0.06250 -0.06205 -1.83249 D71 -1.92254 0.00007 0.00000 -0.02950 -0.02979 -1.95233 D72 -0.00364 0.00005 0.00000 -0.01655 -0.01653 -0.02017 D73 2.59244 0.00003 0.00000 -0.02433 -0.02415 2.56829 D74 1.77323 0.00000 0.00000 -0.04786 -0.04832 1.72491 D75 -2.59106 -0.00002 0.00000 -0.03491 -0.03506 -2.62612 D76 0.00502 -0.00003 0.00000 -0.04269 -0.04268 -0.03766 D77 -2.15681 -0.00001 0.00000 0.01415 0.01484 -2.14197 D78 -0.18105 -0.00004 0.00000 -0.00089 -0.00095 -0.18200 D79 2.47338 0.00001 0.00000 0.01560 0.01550 2.48888 D80 2.15929 -0.00003 0.00000 0.03225 0.03140 2.19070 D81 0.18674 -0.00003 0.00000 0.02738 0.02752 0.21427 D82 -2.47571 0.00000 0.00000 0.03449 0.03463 -2.44107 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.299598 0.001800 NO RMS Displacement 0.062177 0.001200 NO Predicted change in Energy=-9.660015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141151 1.366823 0.358341 2 6 0 -2.090394 0.758425 -0.653049 3 6 0 -2.140125 -0.796157 -0.563129 4 6 0 -1.075438 -1.363978 0.351950 5 6 0 -0.753408 -0.701390 1.520737 6 6 0 -0.810625 0.709086 1.529890 7 1 0 -0.250684 -1.226466 2.329068 8 1 0 -0.366751 1.261747 2.353799 9 6 0 2.574706 -0.033609 0.180128 10 6 0 0.705237 -0.651497 -0.904023 11 6 0 0.720494 0.729437 -0.839699 12 1 0 2.883207 -0.096124 1.227904 13 1 0 3.455962 0.000256 -0.485150 14 8 0 1.778124 1.125368 -0.017941 15 8 0 1.765532 -1.155010 -0.148032 16 1 0 0.360199 -1.266756 -1.723612 17 1 0 0.419628 1.425144 -1.611166 18 1 0 -0.904405 -2.437118 0.287105 19 1 0 -1.040192 2.450655 0.319182 20 1 0 -1.815526 1.087286 -1.665149 21 1 0 -3.096389 1.165649 -0.484110 22 1 0 -2.075593 -1.248678 -1.560726 23 1 0 -3.116711 -1.103203 -0.163093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514635 0.000000 3 C 2.554513 1.557974 0.000000 4 C 2.731599 2.558271 1.514381 0.000000 5 C 2.403957 2.940057 2.504888 1.381589 0.000000 6 C 1.383616 2.530903 2.900700 2.399013 1.411665 7 H 3.376662 4.027077 3.481373 2.146654 1.087123 8 H 2.143033 3.502201 3.986012 3.376991 2.167349 9 C 3.974992 4.804650 4.833585 3.888824 3.649589 10 C 3.012694 3.141086 2.869359 2.292576 2.830123 11 C 2.303754 2.817227 3.253778 3.004627 3.129106 12 H 4.369418 5.385624 5.378821 4.248014 3.698251 13 H 4.869541 5.600453 5.653012 4.805774 4.715367 14 O 2.953313 3.937441 4.397973 3.804797 3.480406 15 O 3.881348 4.334102 3.944013 2.892190 3.055424 16 H 3.677542 3.354529 2.796391 2.525562 3.476428 17 H 2.513641 2.768160 3.547520 3.724010 3.963202 18 H 3.811966 3.535810 2.223208 1.088617 2.134807 19 H 1.089228 2.216258 3.539790 3.814936 3.385463 20 H 2.151146 1.099112 2.206166 3.259618 3.804907 21 H 2.138492 1.098361 2.183888 3.343987 3.604830 22 H 3.375921 2.202853 1.097333 2.161466 3.397516 23 H 3.205582 2.181523 1.099103 2.121336 2.929495 6 7 8 9 10 6 C 0.000000 7 H 2.167621 0.000000 8 H 1.086869 2.491042 0.000000 9 C 3.719397 3.744820 3.880073 0.000000 10 C 3.173792 3.420125 3.927221 2.247684 0.000000 11 C 2.821293 3.848354 3.415243 2.249531 1.382516 12 H 3.792618 3.508776 3.697794 1.094037 3.097919 13 H 4.771435 4.812889 4.925863 1.104696 2.857748 14 O 3.044781 3.893024 3.200663 1.420212 2.256873 15 O 3.595394 3.194723 4.080013 1.421264 1.396164 16 H 3.982468 4.098660 4.852532 3.170002 1.081351 17 H 3.448550 4.796436 4.045496 3.159280 2.212253 18 H 3.384067 2.462243 4.271054 4.229954 2.682941 19 H 2.133442 4.264291 2.450855 4.388438 3.763788 20 H 3.370628 4.874007 4.275666 4.892400 3.155459 21 H 3.080481 4.661997 3.938766 5.834445 4.234467 22 H 3.871033 4.296660 4.954380 5.111971 2.919059 23 H 3.386535 3.800022 4.414749 5.801212 3.919223 11 12 13 14 15 11 C 0.000000 12 H 3.103846 0.000000 13 H 2.853103 1.808837 0.000000 14 O 1.396649 2.065280 2.073476 0.000000 15 O 2.263106 2.064857 2.075053 2.284121 0.000000 16 H 2.212668 4.055539 3.566912 3.262220 2.114214 17 H 1.081522 4.055095 3.538014 2.115122 3.257210 18 H 3.733236 4.550974 5.054698 4.469935 2.993611 19 H 2.721325 4.764968 5.183320 3.132562 4.592515 20 H 2.690877 5.643430 5.510228 3.953361 4.489266 21 H 3.858149 6.346544 6.655182 4.896919 5.397841 22 H 3.500132 5.804700 5.771898 4.781989 4.093742 23 H 4.305869 6.240841 6.672435 5.380243 4.882542 16 17 18 19 20 16 H 0.000000 17 H 2.694903 0.000000 18 H 2.648009 4.502617 0.000000 19 H 4.466905 2.628496 4.889763 0.000000 20 H 3.206042 2.261189 4.130721 2.529325 0.000000 21 H 4.404652 3.701347 4.287131 2.554303 1.744020 22 H 2.441299 3.657595 2.489688 4.276818 2.352715 23 H 3.814561 4.582047 2.622271 4.144204 2.957617 21 22 23 21 H 0.000000 22 H 2.833743 0.000000 23 H 2.291540 1.748848 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 1.140845 -1.370631 0.244920 2 6 0 2.061552 -0.723766 -0.768975 3 6 0 2.104773 0.827377 -0.629801 4 6 0 1.059710 1.358470 0.328913 5 6 0 0.770183 0.656358 1.483037 6 6 0 0.835502 -0.753280 1.444936 7 1 0 0.284523 1.151776 2.320015 8 1 0 0.415089 -1.335141 2.261008 9 6 0 -2.586048 0.011057 0.202881 10 6 0 -0.747246 0.675643 -0.905818 11 6 0 -0.753189 -0.706719 -0.886069 12 1 0 -2.869080 0.037656 1.259338 13 1 0 -3.483168 -0.006892 -0.441486 14 8 0 -1.788094 -1.135788 -0.052103 15 8 0 -1.791465 1.147639 -0.108259 16 1 0 -0.425882 1.319297 -1.713132 17 1 0 -0.467463 -1.375157 -1.686844 18 1 0 0.881131 2.432031 0.303174 19 1 0 1.045024 -2.453251 0.173018 20 1 0 1.763765 -1.021450 -1.784235 21 1 0 3.073655 -1.129807 -0.637914 22 1 0 2.013238 1.311525 -1.610292 23 1 0 3.089151 1.127551 -0.243897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9571996 1.0024832 0.9308095 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 649.6709908891 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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011425 0.001646 -0.002635 Ang= -1.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490298846 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255987 0.000281843 0.000645921 2 6 0.000045171 -0.000948831 -0.000025225 3 6 -0.000438676 0.000845623 -0.000061000 4 6 -0.000344870 -0.000544504 -0.000655382 5 6 0.000449751 0.000542083 0.000827514 6 6 -0.000019960 -0.000066247 -0.000827902 7 1 -0.000147120 0.000050189 0.000062648 8 1 -0.000218288 0.000052717 0.000197354 9 6 -0.001860119 -0.000344320 -0.001928694 10 6 0.000539005 -0.000866115 0.002138949 11 6 0.003581154 0.000618802 0.001422407 12 1 -0.000447289 0.000234540 -0.000353914 13 1 0.000206588 -0.000192394 0.000335252 14 8 -0.001571376 0.000696487 -0.000939067 15 8 0.000182204 -0.000282795 -0.000857525 16 1 0.000586029 -0.000027932 -0.000078753 17 1 -0.000130701 0.000170732 0.000364551 18 1 -0.000197803 -0.000070694 0.000035723 19 1 0.000396619 -0.000072350 -0.000238223 20 1 -0.000383733 -0.000106189 -0.000124006 21 1 -0.000159552 -0.000325818 0.000537344 22 1 0.000342047 0.000131615 -0.000169434 23 1 -0.000153094 0.000223558 -0.000308536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003581154 RMS 0.000764542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002886998 RMS 0.000423346 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00065 0.00252 0.00407 0.00478 Eigenvalues --- 0.01344 0.01448 0.01500 0.01606 0.02304 Eigenvalues --- 0.02371 0.02528 0.02843 0.03215 0.03499 Eigenvalues --- 0.03603 0.04078 0.04362 0.04643 0.05186 Eigenvalues --- 0.05188 0.05473 0.07195 0.07205 0.07503 Eigenvalues --- 0.07548 0.07945 0.08523 0.09176 0.09432 Eigenvalues --- 0.09576 0.10149 0.10658 0.10961 0.11798 Eigenvalues --- 0.11861 0.12619 0.14545 0.18529 0.18972 Eigenvalues --- 0.23074 0.25500 0.25750 0.25825 0.28627 Eigenvalues --- 0.29092 0.29882 0.30409 0.31505 0.31908 Eigenvalues --- 0.31955 0.32754 0.33973 0.35269 0.35270 Eigenvalues --- 0.35972 0.36064 0.37417 0.38791 0.39114 Eigenvalues --- 0.41505 0.41564 0.43834 Eigenvectors required to have negative eigenvalues: R3 R12 D75 D73 D79 1 0.56254 0.56153 -0.17453 0.17433 0.15661 D82 R21 D10 D43 D70 1 -0.15625 -0.12350 -0.11936 0.11567 0.11378 RFO step: Lambda0=6.882518183D-07 Lambda=-4.40516939D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03942343 RMS(Int)= 0.00098555 Iteration 2 RMS(Cart)= 0.00122368 RMS(Int)= 0.00026042 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00026042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86225 0.00036 0.00000 -0.00015 -0.00011 2.86213 R2 2.61466 -0.00044 0.00000 -0.00198 -0.00200 2.61266 R3 4.35346 0.00042 0.00000 0.01470 0.01466 4.36812 R4 2.05834 -0.00003 0.00000 -0.00048 -0.00048 2.05786 R5 2.94414 -0.00116 0.00000 -0.00188 -0.00176 2.94238 R6 2.07702 -0.00001 0.00000 -0.00096 -0.00096 2.07606 R7 2.07560 0.00011 0.00000 0.00068 0.00068 2.07628 R8 2.86177 0.00034 0.00000 0.00101 0.00107 2.86283 R9 2.07366 0.00012 0.00000 0.00130 0.00130 2.07496 R10 2.07700 -0.00004 0.00000 -0.00065 -0.00065 2.07636 R11 2.61083 0.00088 0.00000 0.00333 0.00330 2.61412 R12 4.33234 0.00041 0.00000 -0.00607 -0.00607 4.32627 R13 2.05719 0.00004 0.00000 0.00045 0.00045 2.05764 R14 2.66766 -0.00009 0.00000 -0.00040 -0.00045 2.66721 R15 2.05436 -0.00005 0.00000 -0.00017 -0.00017 2.05419 R16 2.05388 0.00009 0.00000 0.00046 0.00046 2.05434 R17 2.06743 -0.00048 0.00000 -0.00095 -0.00095 2.06648 R18 2.08757 -0.00004 0.00000 -0.00027 -0.00027 2.08730 R19 2.68381 -0.00027 0.00000 0.00143 0.00152 2.68533 R20 2.68580 -0.00086 0.00000 -0.00277 -0.00265 2.68315 R21 2.61258 0.00111 0.00000 0.00233 0.00214 2.61471 R22 2.63837 -0.00173 0.00000 -0.00366 -0.00368 2.63469 R23 2.04346 -0.00011 0.00000 0.00042 0.00042 2.04388 R24 2.63928 -0.00289 0.00000 -0.00957 -0.00963 2.62966 R25 2.04378 -0.00011 0.00000 -0.00052 -0.00052 2.04326 A1 2.12253 -0.00020 0.00000 -0.00957 -0.00999 2.11254 A2 1.61887 0.00026 0.00000 0.01498 0.01461 1.63348 A3 2.01947 0.00007 0.00000 0.00282 0.00326 2.02273 A4 1.68682 0.00002 0.00000 0.00341 0.00367 1.69049 A5 2.07295 0.00011 0.00000 0.00381 0.00378 2.07674 A6 1.75352 -0.00024 0.00000 -0.01159 -0.01148 1.74204 A7 1.96305 0.00037 0.00000 0.00699 0.00552 1.96857 A8 1.91555 0.00006 0.00000 0.00465 0.00508 1.92064 A9 1.89904 -0.00007 0.00000 -0.00960 -0.00913 1.88991 A10 1.93873 -0.00027 0.00000 -0.00210 -0.00173 1.93699 A11 1.90904 -0.00025 0.00000 -0.00395 -0.00347 1.90557 A12 1.83356 0.00015 0.00000 0.00346 0.00325 1.83681 A13 1.96771 0.00000 0.00000 0.00306 0.00161 1.96931 A14 1.93600 -0.00005 0.00000 -0.00039 0.00001 1.93601 A15 1.90511 -0.00021 0.00000 -0.00091 -0.00047 1.90464 A16 1.93197 0.00004 0.00000 -0.00671 -0.00621 1.92576 A17 1.87549 0.00017 0.00000 0.00633 0.00672 1.88222 A18 1.84204 0.00006 0.00000 -0.00136 -0.00157 1.84047 A19 2.08890 -0.00019 0.00000 0.00984 0.00942 2.09832 A20 1.66946 0.00026 0.00000 -0.01301 -0.01329 1.65617 A21 2.03095 -0.00001 0.00000 -0.00582 -0.00540 2.02555 A22 1.70457 -0.00012 0.00000 -0.00059 -0.00036 1.70421 A23 2.07892 0.00015 0.00000 -0.00165 -0.00165 2.07727 A24 1.72308 -0.00003 0.00000 0.00817 0.00822 1.73130 A25 2.06601 -0.00022 0.00000 0.00134 0.00101 2.06702 A26 2.10038 0.00018 0.00000 -0.00201 -0.00185 2.09853 A27 2.09037 0.00006 0.00000 -0.00009 0.00007 2.09044 A28 2.07050 0.00020 0.00000 0.00074 0.00041 2.07091 A29 2.09175 -0.00005 0.00000 0.00292 0.00304 2.09479 A30 2.09027 -0.00010 0.00000 -0.00049 -0.00036 2.08991 A31 1.93218 -0.00001 0.00000 -0.00189 -0.00189 1.93029 A32 1.91597 -0.00083 0.00000 -0.00516 -0.00518 1.91079 A33 1.91409 -0.00055 0.00000 -0.00057 -0.00059 1.91350 A34 1.91605 0.00005 0.00000 0.00199 0.00201 1.91806 A35 1.91699 -0.00017 0.00000 0.00103 0.00104 1.91803 A36 1.86748 0.00157 0.00000 0.00479 0.00479 1.87227 A37 1.86869 -0.00009 0.00000 0.00530 0.00485 1.87354 A38 1.75294 0.00040 0.00000 0.02304 0.02325 1.77619 A39 1.56137 0.00003 0.00000 -0.00405 -0.00383 1.55753 A40 1.90356 0.00023 0.00000 -0.00250 -0.00250 1.90106 A41 2.22321 -0.00008 0.00000 -0.00535 -0.00556 2.21765 A42 2.03480 -0.00033 0.00000 -0.00362 -0.00368 2.03112 A43 1.86673 -0.00022 0.00000 -0.00323 -0.00368 1.86305 A44 1.80033 0.00004 0.00000 -0.00930 -0.00905 1.79128 A45 1.53897 -0.00008 0.00000 -0.00261 -0.00241 1.53656 A46 1.89536 0.00056 0.00000 0.00594 0.00610 1.90146 A47 2.22216 -0.00002 0.00000 0.00206 0.00185 2.22401 A48 2.03533 -0.00043 0.00000 -0.00042 -0.00047 2.03486 A49 1.84986 -0.00116 0.00000 -0.00304 -0.00323 1.84663 A50 1.84714 -0.00128 0.00000 0.00001 -0.00010 1.84704 D1 -0.42799 -0.00015 0.00000 -0.07350 -0.07350 -0.50149 D2 -2.59575 -0.00011 0.00000 -0.07924 -0.07907 -2.67482 D3 1.68995 -0.00028 0.00000 -0.08059 -0.08062 1.60933 D4 1.30928 0.00000 0.00000 -0.06146 -0.06162 1.24766 D5 -0.85848 0.00004 0.00000 -0.06719 -0.06719 -0.92567 D6 -2.85596 -0.00013 0.00000 -0.06854 -0.06874 -2.92470 D7 3.10708 -0.00013 0.00000 -0.06643 -0.06654 3.04055 D8 0.93932 -0.00009 0.00000 -0.07216 -0.07210 0.86722 D9 -1.05816 -0.00026 0.00000 -0.07351 -0.07365 -1.13181 D10 0.56471 0.00001 0.00000 0.00710 0.00680 0.57152 D11 -2.84091 0.00021 0.00000 0.02039 0.02014 -2.82077 D12 -1.13499 -0.00027 0.00000 -0.01101 -0.01084 -1.14582 D13 1.74258 -0.00007 0.00000 0.00228 0.00250 1.74507 D14 -2.98198 -0.00003 0.00000 -0.00053 -0.00062 -2.98260 D15 -0.10442 0.00017 0.00000 0.01276 0.01272 -0.09170 D16 -1.07656 0.00028 0.00000 -0.02927 -0.02874 -1.10530 D17 -3.07376 -0.00027 0.00000 -0.03054 -0.03015 -3.10392 D18 1.16865 0.00018 0.00000 -0.02869 -0.02838 1.14027 D19 1.05748 0.00012 0.00000 -0.03603 -0.03584 1.02165 D20 -0.93972 -0.00043 0.00000 -0.03729 -0.03725 -0.97697 D21 -2.98049 0.00002 0.00000 -0.03544 -0.03547 -3.01597 D22 -3.11470 0.00018 0.00000 -0.03393 -0.03368 3.13481 D23 1.17128 -0.00037 0.00000 -0.03520 -0.03509 1.13619 D24 -0.86949 0.00009 0.00000 -0.03334 -0.03332 -0.90280 D25 -0.16047 0.00009 0.00000 0.09694 0.09702 -0.06345 D26 -2.33834 0.00007 0.00000 0.10380 0.10400 -2.23435 D27 1.92237 0.00016 0.00000 0.10622 0.10618 2.02855 D28 1.99443 0.00024 0.00000 0.10659 0.10646 2.10090 D29 -0.18345 0.00022 0.00000 0.11345 0.11344 -0.07000 D30 -2.20592 0.00031 0.00000 0.11587 0.11563 -2.09029 D31 -2.27268 0.00011 0.00000 0.10724 0.10736 -2.16532 D32 1.83262 0.00010 0.00000 0.11411 0.11434 1.94696 D33 -0.18985 0.00019 0.00000 0.11653 0.11653 -0.07333 D34 0.66882 -0.00008 0.00000 -0.06988 -0.06985 0.59897 D35 -1.11426 -0.00005 0.00000 -0.06354 -0.06338 -1.17764 D36 -2.90605 -0.00015 0.00000 -0.06468 -0.06461 -2.97066 D37 2.84890 -0.00011 0.00000 -0.07329 -0.07343 2.77548 D38 1.06582 -0.00008 0.00000 -0.06694 -0.06695 0.99886 D39 -0.72597 -0.00018 0.00000 -0.06809 -0.06818 -0.79415 D40 -1.43110 0.00008 0.00000 -0.07486 -0.07478 -1.50588 D41 3.06900 0.00010 0.00000 -0.06851 -0.06831 3.00069 D42 1.27722 0.00000 0.00000 -0.06965 -0.06954 1.20767 D43 -0.59142 -0.00002 0.00000 0.00157 0.00181 -0.58960 D44 2.79564 -0.00014 0.00000 0.00507 0.00526 2.80090 D45 1.17168 0.00017 0.00000 -0.01166 -0.01177 1.15991 D46 -1.72444 0.00005 0.00000 -0.00816 -0.00833 -1.73277 D47 2.99531 0.00010 0.00000 -0.00285 -0.00277 2.99254 D48 0.09918 -0.00002 0.00000 0.00065 0.00067 0.09986 D49 1.17410 -0.00022 0.00000 -0.02635 -0.02695 1.14714 D50 -3.12240 0.00017 0.00000 -0.01770 -0.01807 -3.14048 D51 -1.08110 -0.00013 0.00000 -0.02030 -0.02064 -1.10174 D52 -0.93825 -0.00006 0.00000 -0.03353 -0.03373 -0.97197 D53 1.04843 0.00033 0.00000 -0.02489 -0.02484 1.02359 D54 3.08974 0.00003 0.00000 -0.02748 -0.02741 3.06233 D55 -3.05277 -0.00018 0.00000 -0.03370 -0.03399 -3.08675 D56 -1.06608 0.00021 0.00000 -0.02506 -0.02510 -1.09119 D57 0.97522 -0.00009 0.00000 -0.02765 -0.02767 0.94755 D58 -0.03820 0.00004 0.00000 0.02813 0.02809 -0.01011 D59 -2.91599 -0.00017 0.00000 0.01432 0.01427 -2.90172 D60 2.85937 0.00017 0.00000 0.02437 0.02439 2.88375 D61 -0.01842 -0.00004 0.00000 0.01057 0.01056 -0.00786 D62 -2.40095 -0.00020 0.00000 0.01519 0.01518 -2.38577 D63 1.75448 0.00033 0.00000 0.01958 0.01957 1.77406 D64 -0.32499 -0.00041 0.00000 0.01446 0.01440 -0.31059 D65 2.38940 -0.00016 0.00000 -0.01532 -0.01531 2.37409 D66 -1.76664 -0.00065 0.00000 -0.01738 -0.01737 -1.78400 D67 0.31223 0.00023 0.00000 -0.01163 -0.01157 0.30066 D68 -0.06992 0.00010 0.00000 0.04095 0.04096 -0.02896 D69 1.86224 0.00029 0.00000 0.03143 0.03156 1.89380 D70 -1.83249 0.00039 0.00000 0.04621 0.04642 -1.78607 D71 -1.95233 -0.00042 0.00000 0.01324 0.01313 -1.93920 D72 -0.02017 -0.00023 0.00000 0.00372 0.00373 -0.01643 D73 2.56829 -0.00013 0.00000 0.01850 0.01859 2.58688 D74 1.72491 0.00002 0.00000 0.03740 0.03719 1.76209 D75 -2.62612 0.00022 0.00000 0.02788 0.02779 -2.59833 D76 -0.03766 0.00032 0.00000 0.04265 0.04265 0.00498 D77 -2.14197 -0.00003 0.00000 -0.01021 -0.00997 -2.15194 D78 -0.18200 0.00013 0.00000 0.00518 0.00514 -0.17686 D79 2.48888 -0.00020 0.00000 -0.01669 -0.01673 2.47215 D80 2.19070 0.00014 0.00000 -0.01730 -0.01761 2.17309 D81 0.21427 0.00015 0.00000 -0.01169 -0.01163 0.20263 D82 -2.44107 -0.00004 0.00000 -0.02528 -0.02521 -2.46629 Item Value Threshold Converged? Maximum Force 0.002887 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 0.194043 0.001800 NO RMS Displacement 0.039387 0.001200 NO Predicted change in Energy=-2.705814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124918 1.369287 0.359882 2 6 0 -2.108247 0.771131 -0.624603 3 6 0 -2.123672 -0.785478 -0.591331 4 6 0 -1.090801 -1.363541 0.354228 5 6 0 -0.772313 -0.701852 1.526552 6 6 0 -0.796492 0.709363 1.529544 7 1 0 -0.292435 -1.235232 2.343167 8 1 0 -0.341366 1.254827 2.352429 9 6 0 2.578076 -0.017042 0.174403 10 6 0 0.710417 -0.677962 -0.881407 11 6 0 0.723014 0.705458 -0.859774 12 1 0 2.878436 -0.039993 1.225627 13 1 0 3.465523 -0.004675 -0.483110 14 8 0 1.782031 1.135272 -0.065945 15 8 0 1.776185 -1.151820 -0.117577 16 1 0 0.379090 -1.314233 -1.690842 17 1 0 0.401312 1.377865 -1.643020 18 1 0 -0.940612 -2.440522 0.298028 19 1 0 -1.001007 2.450084 0.311069 20 1 0 -1.898851 1.140885 -1.637700 21 1 0 -3.111490 1.147365 -0.381427 22 1 0 -1.992872 -1.200585 -1.599414 23 1 0 -3.113311 -1.128715 -0.259554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514575 0.000000 3 C 2.558383 1.557040 0.000000 4 C 2.733046 2.559322 1.514946 0.000000 5 C 2.403136 2.929482 2.513681 1.383333 0.000000 6 C 1.382560 2.522869 2.914458 2.401024 1.411425 7 H 3.377864 4.016257 3.488120 2.147028 1.087031 8 H 2.144131 3.495504 4.000647 3.377915 2.167113 9 C 3.958343 4.818844 4.825275 3.912295 3.677279 10 C 3.016700 3.179730 2.850923 2.289366 2.827954 11 C 2.311510 2.841770 3.224681 3.007404 3.148186 12 H 4.331562 5.380361 5.373841 4.273869 3.722443 13 H 4.865240 5.629281 5.644507 4.827809 4.741735 14 O 2.947278 3.947020 4.384042 3.830636 3.526435 15 O 3.873028 4.363901 3.945572 2.913251 3.066019 16 H 3.697132 3.416497 2.784299 2.518992 3.471652 17 H 2.518148 2.775462 3.487355 3.705496 3.968476 18 H 3.814766 3.539680 2.220307 1.088854 2.135549 19 H 1.088972 2.218185 3.541689 3.814926 3.385912 20 H 2.154408 1.098604 2.203703 3.300435 3.831091 21 H 2.131961 1.098719 2.180763 3.305907 3.540019 22 H 3.346106 2.202551 1.098023 2.158009 3.392663 23 H 3.252295 2.180098 1.098760 2.126599 2.975342 6 7 8 9 10 6 C 0.000000 7 H 2.167373 0.000000 8 H 1.087110 2.490557 0.000000 9 C 3.708339 3.798337 3.858055 0.000000 10 C 3.163563 3.422592 3.911472 2.244928 0.000000 11 C 2.831564 3.880238 3.428259 2.243387 1.383647 12 H 3.762844 3.568182 3.648749 1.093534 3.089807 13 H 4.767116 4.860490 4.911113 1.104553 2.864012 14 O 3.061987 3.965667 3.220503 1.421014 2.258573 15 O 3.577105 3.215806 4.046838 1.419860 1.394217 16 H 3.980932 4.090283 4.844292 3.161864 1.081575 17 H 3.456413 4.816560 4.065750 3.160236 2.214051 18 H 3.385141 2.460782 4.270276 4.274308 2.687672 19 H 2.134624 4.267675 2.455793 4.349164 3.759740 20 H 3.381249 4.906506 4.284842 4.966627 3.269321 21 H 3.033624 4.587728 3.893469 5.834034 4.264830 22 H 3.856113 4.293789 4.936961 5.043884 2.845424 23 H 3.456452 3.839641 4.493040 5.815155 3.900100 11 12 13 14 15 11 C 0.000000 12 H 3.090379 0.000000 13 H 2.857888 1.807125 0.000000 14 O 1.391554 2.061919 2.075488 0.000000 15 O 2.260422 2.062841 2.074468 2.287682 0.000000 16 H 2.210907 4.046754 3.563654 3.257086 2.110313 17 H 1.081248 4.046678 3.556149 2.110071 3.258306 18 H 3.742372 4.605226 5.094856 4.509053 3.035534 19 H 2.717874 4.699679 5.158144 3.100996 4.568397 20 H 2.769285 5.693469 5.605523 4.002416 4.590551 21 H 3.889411 6.314401 6.677922 4.903695 5.407887 22 H 3.399427 5.749563 5.698281 4.696557 4.050186 23 H 4.294397 6.268343 6.677912 5.396990 4.891612 16 17 18 19 20 16 H 0.000000 17 H 2.692614 0.000000 18 H 2.639270 4.488709 0.000000 19 H 4.481339 2.633366 4.890997 0.000000 20 H 3.349543 2.312345 4.182313 2.513528 0.000000 21 H 4.467458 3.739590 4.248212 2.575028 1.746070 22 H 2.376442 3.518867 2.498996 4.238057 2.343670 23 H 3.778871 4.533156 2.598530 4.194668 2.919809 21 22 23 21 H 0.000000 22 H 2.871876 0.000000 23 H 2.279341 1.748077 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 1.125746 -1.370017 0.264239 2 6 0 2.078767 -0.749380 -0.736009 3 6 0 2.088031 0.806441 -0.675102 4 6 0 1.079066 1.362267 0.308823 5 6 0 0.796105 0.678095 1.477350 6 6 0 0.826770 -0.732807 1.454218 7 1 0 0.336557 1.194342 2.316362 8 1 0 0.397040 -1.295205 2.279355 9 6 0 -2.587222 0.000728 0.205873 10 6 0 -0.752473 0.689853 -0.888891 11 6 0 -0.758181 -0.693779 -0.891876 12 1 0 -2.858520 0.003338 1.265215 13 1 0 -3.492433 -0.004337 -0.427060 14 8 0 -1.792894 -1.143070 -0.077059 15 8 0 -1.798871 1.144580 -0.087569 16 1 0 -0.446535 1.342177 -1.695537 17 1 0 -0.455193 -1.350423 -1.695689 18 1 0 0.922489 2.439311 0.276219 19 1 0 1.005446 -2.450378 0.199370 20 1 0 1.843138 -1.101986 -1.749459 21 1 0 3.090046 -1.124847 -0.527388 22 1 0 1.927539 1.238868 -1.671547 23 1 0 3.084890 1.148666 -0.364575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546090 0.9996472 0.9278354 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 649.2557150306 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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004852 -0.001128 0.000856 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490557110 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 0.000069795 -0.000120458 -0.000076977 2 6 -0.000010344 0.000174495 -0.000017163 3 6 0.000020564 -0.000135220 0.000066287 4 6 -0.000019967 0.000147356 0.000109515 5 6 0.000013408 0.000009814 -0.000128886 6 6 -0.000057706 -0.000022533 0.000083091 7 1 -0.000019125 -0.000005287 0.000012029 8 1 -0.000018145 -0.000001749 0.000004349 9 6 -0.000027142 0.000125488 0.000033898 10 6 0.000112098 0.000054663 -0.000000470 11 6 -0.000263839 -0.000098922 0.000056201 12 1 0.000005157 -0.000034406 -0.000001153 13 1 -0.000001530 0.000041040 0.000004907 14 8 0.000273977 0.000006364 -0.000083557 15 8 -0.000119018 -0.000100212 -0.000005051 16 1 0.000022613 -0.000024070 0.000007403 17 1 -0.000018352 -0.000010079 -0.000011260 18 1 -0.000029154 -0.000002265 0.000000615 19 1 0.000033259 -0.000004215 -0.000014127 20 1 -0.000090245 0.000086830 -0.000003830 21 1 0.000031019 0.000001852 0.000060101 22 1 0.000098752 0.000009638 0.000015150 23 1 -0.000006076 -0.000098124 -0.000111070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273977 RMS 0.000078307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148759 RMS 0.000035168 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 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00054 0.00123 0.00271 0.00427 Eigenvalues --- 0.01344 0.01449 0.01499 0.01606 0.02304 Eigenvalues --- 0.02372 0.02528 0.02843 0.03215 0.03500 Eigenvalues --- 0.03607 0.04080 0.04363 0.04644 0.05187 Eigenvalues --- 0.05189 0.05474 0.07199 0.07199 0.07503 Eigenvalues --- 0.07546 0.07942 0.08524 0.09184 0.09436 Eigenvalues --- 0.09578 0.10107 0.10657 0.10959 0.11803 Eigenvalues --- 0.11867 0.12627 0.14561 0.18588 0.18974 Eigenvalues --- 0.23105 0.25514 0.25754 0.25882 0.28657 Eigenvalues --- 0.29137 0.29884 0.30412 0.31510 0.31909 Eigenvalues --- 0.31956 0.32743 0.33968 0.35269 0.35270 Eigenvalues --- 0.35973 0.36063 0.37408 0.38791 0.39112 Eigenvalues --- 0.41532 0.41572 0.43839 Eigenvectors required to have negative eigenvalues: R3 R12 D75 D73 D79 1 -0.56212 -0.56166 0.17486 -0.17473 -0.15506 D82 R21 D10 D43 D1 1 0.15403 0.12369 0.11857 -0.11656 -0.11325 RFO step: Lambda0=2.046639253D-08 Lambda=-6.51977127D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02649484 RMS(Int)= 0.00040861 Iteration 2 RMS(Cart)= 0.00050624 RMS(Int)= 0.00011791 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86213 -0.00005 0.00000 0.00046 0.00043 2.86257 R2 2.61266 0.00003 0.00000 0.00108 0.00113 2.61379 R3 4.36812 0.00000 0.00000 -0.03493 -0.03493 4.33319 R4 2.05786 0.00000 0.00000 0.00003 0.00003 2.05789 R5 2.94238 0.00015 0.00000 0.00231 0.00223 2.94461 R6 2.07606 0.00001 0.00000 -0.00044 -0.00044 2.07562 R7 2.07628 -0.00001 0.00000 -0.00021 -0.00021 2.07607 R8 2.86283 -0.00007 0.00000 -0.00128 -0.00131 2.86152 R9 2.07496 -0.00001 0.00000 0.00054 0.00054 2.07550 R10 2.07636 0.00000 0.00000 0.00008 0.00008 2.07643 R11 2.61412 -0.00009 0.00000 -0.00269 -0.00264 2.61148 R12 4.32627 -0.00001 0.00000 0.03931 0.03928 4.36555 R13 2.05764 0.00000 0.00000 0.00009 0.00009 2.05772 R14 2.66721 -0.00004 0.00000 -0.00016 -0.00005 2.66715 R15 2.05419 0.00000 0.00000 0.00018 0.00018 2.05437 R16 2.05434 0.00000 0.00000 -0.00018 -0.00018 2.05416 R17 2.06648 0.00000 0.00000 -0.00011 -0.00011 2.06637 R18 2.08730 0.00000 0.00000 0.00007 0.00007 2.08738 R19 2.68533 -0.00009 0.00000 -0.00291 -0.00285 2.68248 R20 2.68315 0.00008 0.00000 0.00306 0.00311 2.68626 R21 2.61471 -0.00003 0.00000 -0.00077 -0.00088 2.61383 R22 2.63469 -0.00004 0.00000 -0.00479 -0.00483 2.62986 R23 2.04388 0.00000 0.00000 -0.00064 -0.00064 2.04324 R24 2.62966 0.00014 0.00000 0.00522 0.00521 2.63486 R25 2.04326 0.00001 0.00000 0.00063 0.00063 2.04389 A1 2.11254 0.00003 0.00000 -0.00656 -0.00687 2.10567 A2 1.63348 -0.00002 0.00000 0.01148 0.01144 1.64493 A3 2.02273 -0.00003 0.00000 -0.00020 -0.00011 2.02262 A4 1.69049 0.00003 0.00000 0.01251 0.01258 1.70306 A5 2.07674 0.00000 0.00000 -0.00059 -0.00057 2.07617 A6 1.74204 0.00000 0.00000 -0.00610 -0.00605 1.73599 A7 1.96857 -0.00006 0.00000 0.00057 -0.00006 1.96851 A8 1.92064 -0.00001 0.00000 0.00128 0.00149 1.92213 A9 1.88991 0.00001 0.00000 -0.00385 -0.00367 1.88624 A10 1.93699 0.00005 0.00000 -0.00011 0.00005 1.93705 A11 1.90557 0.00003 0.00000 0.00071 0.00092 1.90649 A12 1.83681 -0.00003 0.00000 0.00134 0.00124 1.83806 A13 1.96931 -0.00001 0.00000 0.00040 -0.00024 1.96907 A14 1.93601 0.00002 0.00000 0.00075 0.00092 1.93693 A15 1.90464 0.00004 0.00000 0.00138 0.00159 1.90622 A16 1.92576 -0.00002 0.00000 -0.00325 -0.00304 1.92272 A17 1.88222 -0.00001 0.00000 0.00349 0.00369 1.88590 A18 1.84047 -0.00002 0.00000 -0.00284 -0.00294 1.83753 A19 2.09832 0.00004 0.00000 0.00953 0.00925 2.10757 A20 1.65617 -0.00003 0.00000 -0.01510 -0.01514 1.64103 A21 2.02555 -0.00003 0.00000 -0.00160 -0.00153 2.02402 A22 1.70421 0.00005 0.00000 -0.00832 -0.00824 1.69597 A23 2.07727 0.00000 0.00000 0.00025 0.00026 2.07753 A24 1.73130 -0.00002 0.00000 0.00450 0.00455 1.73585 A25 2.06702 0.00002 0.00000 0.00293 0.00281 2.06983 A26 2.09853 -0.00001 0.00000 -0.00205 -0.00200 2.09653 A27 2.09044 -0.00001 0.00000 -0.00040 -0.00033 2.09011 A28 2.07091 -0.00002 0.00000 -0.00302 -0.00314 2.06776 A29 2.09479 0.00002 0.00000 0.00223 0.00229 2.09708 A30 2.08991 0.00001 0.00000 0.00067 0.00073 2.09065 A31 1.93029 0.00000 0.00000 -0.00010 -0.00010 1.93018 A32 1.91079 0.00003 0.00000 0.00337 0.00336 1.91416 A33 1.91350 -0.00001 0.00000 -0.00305 -0.00305 1.91045 A34 1.91806 -0.00003 0.00000 -0.00045 -0.00044 1.91762 A35 1.91803 0.00002 0.00000 0.00017 0.00018 1.91821 A36 1.87227 0.00000 0.00000 0.00007 0.00005 1.87233 A37 1.87354 -0.00001 0.00000 -0.00942 -0.00967 1.86387 A38 1.77619 0.00001 0.00000 0.00768 0.00784 1.78404 A39 1.55753 -0.00001 0.00000 -0.01813 -0.01798 1.53956 A40 1.90106 0.00003 0.00000 0.00215 0.00210 1.90316 A41 2.21765 0.00002 0.00000 0.00650 0.00630 2.22394 A42 2.03112 -0.00003 0.00000 0.00337 0.00335 2.03447 A43 1.86305 0.00000 0.00000 0.00977 0.00953 1.87257 A44 1.79128 0.00006 0.00000 -0.00394 -0.00377 1.78751 A45 1.53656 -0.00001 0.00000 0.01321 0.01334 1.54989 A46 1.90146 -0.00003 0.00000 -0.00156 -0.00163 1.89983 A47 2.22401 0.00002 0.00000 -0.00557 -0.00571 2.21831 A48 2.03486 -0.00001 0.00000 -0.00373 -0.00377 2.03109 A49 1.84663 0.00001 0.00000 0.00026 0.00016 1.84679 A50 1.84704 0.00000 0.00000 -0.00196 -0.00209 1.84496 D1 -0.50149 -0.00004 0.00000 -0.05298 -0.05298 -0.55447 D2 -2.67482 -0.00006 0.00000 -0.05423 -0.05414 -2.72897 D3 1.60933 -0.00003 0.00000 -0.05438 -0.05438 1.55495 D4 1.24766 0.00000 0.00000 -0.03220 -0.03231 1.21535 D5 -0.92567 -0.00003 0.00000 -0.03345 -0.03347 -0.95914 D6 -2.92470 0.00001 0.00000 -0.03359 -0.03371 -2.95841 D7 3.04055 -0.00002 0.00000 -0.03322 -0.03327 3.00727 D8 0.86722 -0.00004 0.00000 -0.03447 -0.03444 0.83278 D9 -1.13181 -0.00001 0.00000 -0.03461 -0.03468 -1.16649 D10 0.57152 0.00003 0.00000 0.01379 0.01368 0.58520 D11 -2.82077 0.00002 0.00000 0.01333 0.01324 -2.80753 D12 -1.14582 0.00003 0.00000 -0.00628 -0.00621 -1.15203 D13 1.74507 0.00002 0.00000 -0.00674 -0.00665 1.73842 D14 -2.98260 0.00001 0.00000 -0.00653 -0.00658 -2.98917 D15 -0.09170 0.00000 0.00000 -0.00700 -0.00702 -0.09872 D16 -1.10530 -0.00006 0.00000 -0.02491 -0.02492 -1.13022 D17 -3.10392 -0.00006 0.00000 -0.02521 -0.02512 -3.12903 D18 1.14027 -0.00005 0.00000 -0.02418 -0.02407 1.11620 D19 1.02165 -0.00003 0.00000 -0.02765 -0.02774 0.99390 D20 -0.97697 -0.00003 0.00000 -0.02796 -0.02794 -1.00491 D21 -3.01597 -0.00002 0.00000 -0.02692 -0.02690 -3.04286 D22 3.13481 -0.00002 0.00000 -0.02633 -0.02640 3.10841 D23 1.13619 -0.00002 0.00000 -0.02664 -0.02659 1.10960 D24 -0.90280 -0.00001 0.00000 -0.02560 -0.02555 -0.92835 D25 -0.06345 0.00004 0.00000 0.06719 0.06717 0.00372 D26 -2.23435 0.00005 0.00000 0.07059 0.07066 -2.16369 D27 2.02855 0.00004 0.00000 0.07279 0.07276 2.10131 D28 2.10090 0.00002 0.00000 0.06922 0.06913 2.17003 D29 -0.07000 0.00004 0.00000 0.07262 0.07262 0.00262 D30 -2.09029 0.00003 0.00000 0.07482 0.07472 -2.01557 D31 -2.16532 0.00004 0.00000 0.07120 0.07122 -2.09410 D32 1.94696 0.00006 0.00000 0.07460 0.07471 2.02167 D33 -0.07333 0.00004 0.00000 0.07681 0.07680 0.00348 D34 0.59897 -0.00001 0.00000 -0.05248 -0.05250 0.54648 D35 -1.17764 -0.00005 0.00000 -0.03544 -0.03529 -1.21293 D36 -2.97066 -0.00001 0.00000 -0.03235 -0.03230 -3.00295 D37 2.77548 -0.00001 0.00000 -0.05369 -0.05381 2.72167 D38 0.99886 -0.00005 0.00000 -0.03665 -0.03660 0.96226 D39 -0.79415 -0.00001 0.00000 -0.03356 -0.03361 -0.82776 D40 -1.50588 -0.00004 0.00000 -0.05683 -0.05685 -1.56273 D41 3.00069 -0.00009 0.00000 -0.03979 -0.03965 2.96104 D42 1.20767 -0.00004 0.00000 -0.03670 -0.03665 1.17102 D43 -0.58960 -0.00001 0.00000 0.01265 0.01278 -0.57683 D44 2.80090 -0.00001 0.00000 0.01053 0.01064 2.81155 D45 1.15991 -0.00001 0.00000 -0.00802 -0.00810 1.15180 D46 -1.73277 -0.00001 0.00000 -0.01015 -0.01024 -1.74301 D47 2.99254 0.00000 0.00000 -0.00771 -0.00769 2.98484 D48 0.09986 -0.00001 0.00000 -0.00984 -0.00983 0.09003 D49 1.14714 0.00003 0.00000 -0.02164 -0.02162 1.12553 D50 -3.14048 0.00006 0.00000 -0.01938 -0.01948 3.12323 D51 -1.10174 0.00002 0.00000 -0.01933 -0.01948 -1.12121 D52 -0.97197 0.00000 0.00000 -0.02674 -0.02663 -0.99860 D53 1.02359 0.00002 0.00000 -0.02447 -0.02450 0.99909 D54 3.06233 -0.00001 0.00000 -0.02443 -0.02449 3.03784 D55 -3.08675 -0.00001 0.00000 -0.02590 -0.02581 -3.11256 D56 -1.09119 0.00002 0.00000 -0.02363 -0.02368 -1.11487 D57 0.94755 -0.00002 0.00000 -0.02359 -0.02367 0.92388 D58 -0.01011 0.00000 0.00000 0.00580 0.00581 -0.00430 D59 -2.90172 0.00001 0.00000 0.00603 0.00602 -2.89570 D60 2.88375 0.00000 0.00000 0.00767 0.00769 2.89145 D61 -0.00786 0.00001 0.00000 0.00790 0.00790 0.00004 D62 -2.38577 0.00003 0.00000 0.00543 0.00542 -2.38035 D63 1.77406 0.00004 0.00000 0.00367 0.00366 1.77771 D64 -0.31059 0.00003 0.00000 0.00368 0.00365 -0.30694 D65 2.37409 0.00003 0.00000 0.01403 0.01403 2.38812 D66 -1.78400 0.00003 0.00000 0.01204 0.01205 -1.77196 D67 0.30066 0.00000 0.00000 0.01164 0.01166 0.31232 D68 -0.02896 0.00001 0.00000 0.03165 0.03163 0.00267 D69 1.89380 0.00007 0.00000 0.03109 0.03111 1.92491 D70 -1.78607 0.00001 0.00000 0.00833 0.00844 -1.77763 D71 -1.93920 0.00000 0.00000 0.02630 0.02627 -1.91293 D72 -0.01643 0.00005 0.00000 0.02574 0.02575 0.00931 D73 2.58688 0.00000 0.00000 0.00298 0.00307 2.58995 D74 1.76209 -0.00001 0.00000 0.00249 0.00235 1.76445 D75 -2.59833 0.00004 0.00000 0.00193 0.00184 -2.59649 D76 0.00498 -0.00001 0.00000 -0.02083 -0.02084 -0.01585 D77 -2.15194 -0.00002 0.00000 -0.01625 -0.01607 -2.16801 D78 -0.17686 -0.00003 0.00000 -0.02245 -0.02249 -0.19935 D79 2.47215 0.00000 0.00000 -0.00032 -0.00038 2.47177 D80 2.17309 -0.00002 0.00000 -0.00910 -0.00927 2.16382 D81 0.20263 -0.00005 0.00000 -0.01765 -0.01760 0.18503 D82 -2.46629 -0.00001 0.00000 0.00306 0.00310 -2.46319 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.126329 0.001800 NO RMS Displacement 0.026494 0.001200 NO Predicted change in Energy=-3.591006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104357 1.363844 0.357752 2 6 0 -2.113304 0.778967 -0.608984 3 6 0 -2.116249 -0.779253 -0.608858 4 6 0 -1.113728 -1.368339 0.361136 5 6 0 -0.790032 -0.707714 1.530982 6 6 0 -0.787459 0.703681 1.531159 7 1 0 -0.326278 -1.248191 2.352362 8 1 0 -0.321896 1.242704 2.352319 9 6 0 2.581717 0.004350 0.169523 10 6 0 0.720108 -0.690767 -0.869614 11 6 0 0.713848 0.692397 -0.867510 12 1 0 2.889052 0.004146 1.218918 13 1 0 3.464868 0.003837 -0.493929 14 8 0 1.781121 1.146603 -0.093738 15 8 0 1.781004 -1.141230 -0.089672 16 1 0 0.388912 -1.348122 -1.661612 17 1 0 0.387822 1.344557 -1.666392 18 1 0 -0.976127 -2.447204 0.308032 19 1 0 -0.966528 2.442841 0.306120 20 1 0 -1.939972 1.171904 -1.619913 21 1 0 -3.109748 1.142785 -0.323194 22 1 0 -1.941760 -1.172865 -1.619257 23 1 0 -3.115317 -1.139040 -0.326405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514805 0.000000 3 C 2.559516 1.558223 0.000000 4 C 2.732201 2.559533 1.514252 0.000000 5 C 2.401379 2.922452 2.518509 1.381936 0.000000 6 C 1.383157 2.518679 2.923089 2.401806 1.411397 7 H 3.377366 4.009040 3.491808 2.144643 1.087128 8 H 2.145977 3.491920 4.009561 3.377773 2.167458 9 C 3.933293 4.821755 4.826053 3.946809 3.705306 10 C 3.009406 3.202541 2.849692 2.310152 2.836136 11 C 2.293028 2.840268 3.200329 3.015998 3.158280 12 H 4.305543 5.381927 5.385862 4.317609 3.760290 13 H 4.842808 5.632945 5.636958 4.855671 4.765578 14 O 2.928654 3.945526 4.377643 3.861605 3.562166 15 O 3.847192 4.372925 3.948311 2.938414 3.069964 16 H 3.696273 3.448712 2.776280 2.519889 3.463046 17 H 2.514782 2.773740 3.449539 3.704771 3.977733 18 H 3.813529 3.541507 2.218699 1.088900 2.134494 19 H 1.088989 2.218330 3.541318 3.814418 3.384883 20 H 2.155516 1.098372 2.204613 3.325668 3.844927 21 H 2.129353 1.098608 2.182402 3.279962 3.499057 22 H 3.323356 2.204478 1.098309 2.155412 3.386274 23 H 3.282752 2.182345 1.098801 2.128767 3.007138 6 7 8 9 10 6 C 0.000000 7 H 2.167225 0.000000 8 H 1.087013 2.490899 0.000000 9 C 3.700602 3.845788 3.837849 0.000000 10 C 3.159264 3.433187 3.899350 2.242449 0.000000 11 C 2.829781 3.900683 3.426792 2.244500 1.383180 12 H 3.755472 3.631995 3.623370 1.093474 3.090176 13 H 4.761622 4.903237 4.896478 1.104592 2.856102 14 O 3.071493 4.019897 3.227245 1.419507 2.259127 15 O 3.553560 3.227322 4.008571 1.421505 1.391663 16 H 3.973352 4.078415 4.830037 3.160796 1.081234 17 H 3.466459 4.835563 4.082170 3.159100 2.210840 18 H 3.385220 2.457483 4.268788 4.322911 2.710929 19 H 2.134822 4.268576 2.458213 4.307544 3.747877 20 H 3.387738 4.923397 4.289732 5.001093 3.332944 21 H 3.004074 4.541263 3.865290 5.825081 4.281154 22 H 3.844341 4.288265 4.922636 5.004739 2.807121 23 H 3.502154 3.868649 4.544388 5.831765 3.899553 11 12 13 14 15 11 C 0.000000 12 H 3.091663 0.000000 13 H 2.860382 1.807044 0.000000 14 O 1.394308 2.062955 2.073902 0.000000 15 O 2.259655 2.062053 2.076053 2.287836 0.000000 16 H 2.213572 4.046824 3.557075 3.258853 2.109910 17 H 1.081581 4.046958 3.555336 2.110381 3.256707 18 H 3.754333 4.666737 5.135482 4.547448 3.076606 19 H 2.695389 4.652519 5.121141 3.064261 4.533337 20 H 2.799786 5.722070 5.643094 4.021987 4.640893 21 H 3.888318 6.297635 6.674722 4.896249 5.402843 22 H 3.331154 5.725149 5.646469 4.644026 4.024873 23 H 4.278956 6.304549 6.680798 5.408641 4.902041 16 17 18 19 20 16 H 0.000000 17 H 2.692683 0.000000 18 H 2.636439 4.487333 0.000000 19 H 4.481136 2.632735 4.890055 0.000000 20 H 3.431613 2.334651 4.212352 2.504491 0.000000 21 H 4.498511 3.752051 4.223602 2.584486 1.746626 22 H 2.337636 3.430246 2.504163 4.210876 2.344769 23 H 3.755811 4.498422 2.586492 4.224601 2.897423 21 22 23 21 H 0.000000 22 H 2.899347 0.000000 23 H 2.281835 1.746381 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 1.095999 -1.364580 0.293260 2 6 0 2.077763 -0.788081 -0.705950 3 6 0 2.084599 0.770099 -0.715174 4 6 0 1.112283 1.367542 0.280126 5 6 0 0.821213 0.714660 1.462823 6 6 0 0.815124 -0.696697 1.471465 7 1 0 0.382976 1.261186 2.294150 8 1 0 0.372377 -1.229646 2.309044 9 6 0 -2.590593 0.003616 0.204536 10 6 0 -0.758370 0.687652 -0.892566 11 6 0 -0.755504 -0.695488 -0.882423 12 1 0 -2.867175 0.010800 1.262429 13 1 0 -3.492724 0.002591 -0.432868 14 8 0 -1.800873 -1.142294 -0.075166 15 8 0 -1.794928 1.145514 -0.084707 16 1 0 -0.448786 1.339461 -1.697781 17 1 0 -0.454556 -1.353193 -1.686582 18 1 0 0.975884 2.446440 0.224645 19 1 0 0.954030 -2.443489 0.252086 20 1 0 1.874026 -1.186482 -1.709039 21 1 0 3.081211 -1.152874 -0.447184 22 1 0 1.881685 1.158237 -1.722376 23 1 0 3.092379 1.128871 -0.464122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533598 0.9981650 0.9267385 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 649.0550380195 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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.010611 -0.000801 0.003244 Ang= 1.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490578134 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 -0.000128268 0.000192142 0.000199408 2 6 0.000108426 -0.000253925 -0.000029509 3 6 -0.000087875 0.000243041 -0.000080125 4 6 0.000038662 -0.000289408 -0.000266198 5 6 0.000026317 0.000033036 0.000344181 6 6 0.000031992 0.000076346 -0.000231760 7 1 0.000024938 0.000012542 -0.000025102 8 1 0.000035254 0.000006709 -0.000006560 9 6 0.000040000 -0.000481140 0.000082686 10 6 -0.000702881 -0.000158793 0.000101117 11 6 0.000755593 0.000144555 -0.000239937 12 1 -0.000032309 0.000118722 0.000028357 13 1 -0.000010633 -0.000128699 0.000000949 14 8 -0.000616867 0.000161480 0.000069791 15 8 0.000608456 0.000330447 -0.000039639 16 1 0.000052217 0.000031426 -0.000053266 17 1 -0.000073232 0.000015281 0.000062519 18 1 -0.000066227 -0.000019929 0.000048149 19 1 0.000055708 -0.000014309 -0.000022293 20 1 -0.000024272 -0.000094333 -0.000005630 21 1 -0.000037702 -0.000061904 0.000080541 22 1 0.000017457 0.000035705 -0.000029879 23 1 -0.000014752 0.000101008 0.000012198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755593 RMS 0.000208106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329847 RMS 0.000078682 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 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00066 0.00132 0.00330 0.00564 Eigenvalues --- 0.01346 0.01451 0.01499 0.01610 0.02303 Eigenvalues --- 0.02399 0.02528 0.02849 0.03209 0.03547 Eigenvalues --- 0.03620 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05475 0.07196 0.07203 0.07504 Eigenvalues --- 0.07550 0.07947 0.08524 0.09192 0.09488 Eigenvalues --- 0.09588 0.10158 0.10658 0.10970 0.11805 Eigenvalues --- 0.11869 0.12636 0.14567 0.18598 0.18979 Eigenvalues --- 0.23101 0.25518 0.25783 0.25892 0.28663 Eigenvalues --- 0.29150 0.29884 0.30413 0.31511 0.31912 Eigenvalues --- 0.31966 0.32760 0.33980 0.35270 0.35270 Eigenvalues --- 0.35973 0.36064 0.37502 0.38791 0.39134 Eigenvalues --- 0.41543 0.41585 0.43841 Eigenvectors required to have negative eigenvalues: R12 R3 D75 D73 D79 1 -0.56275 -0.56193 0.17468 -0.17350 -0.15664 D82 R21 D10 D43 D1 1 0.15650 0.12346 0.11754 -0.11732 -0.11245 RFO step: Lambda0=2.990434425D-08 Lambda=-1.66286732D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00501513 RMS(Int)= 0.00002011 Iteration 2 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000819 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86257 0.00007 0.00000 -0.00034 -0.00034 2.86223 R2 2.61379 -0.00012 0.00000 -0.00074 -0.00074 2.61305 R3 4.33319 0.00002 0.00000 0.01625 0.01625 4.34945 R4 2.05789 -0.00001 0.00000 -0.00011 -0.00011 2.05778 R5 2.94461 -0.00023 0.00000 -0.00098 -0.00098 2.94364 R6 2.07562 -0.00003 0.00000 -0.00007 -0.00007 2.07555 R7 2.07607 0.00004 0.00000 0.00021 0.00021 2.07628 R8 2.86152 0.00012 0.00000 0.00070 0.00070 2.86222 R9 2.07550 0.00002 0.00000 0.00001 0.00001 2.07551 R10 2.07643 -0.00002 0.00000 -0.00014 -0.00014 2.07629 R11 2.61148 0.00027 0.00000 0.00154 0.00155 2.61303 R12 4.36555 0.00001 0.00000 -0.01728 -0.01729 4.34827 R13 2.05772 0.00001 0.00000 0.00004 0.00004 2.05777 R14 2.66715 0.00008 0.00000 0.00007 0.00008 2.66723 R15 2.05437 -0.00001 0.00000 -0.00008 -0.00008 2.05429 R16 2.05416 0.00001 0.00000 0.00013 0.00013 2.05429 R17 2.06637 0.00002 0.00000 0.00021 0.00021 2.06658 R18 2.08738 -0.00001 0.00000 -0.00016 -0.00016 2.08721 R19 2.68248 0.00033 0.00000 0.00190 0.00190 2.68438 R20 2.68626 -0.00030 0.00000 -0.00169 -0.00170 2.68455 R21 2.61383 0.00007 0.00000 0.00033 0.00034 2.61417 R22 2.62986 0.00029 0.00000 0.00209 0.00209 2.63195 R23 2.04324 0.00000 0.00000 0.00031 0.00031 2.04355 R24 2.63486 -0.00028 0.00000 -0.00286 -0.00285 2.63201 R25 2.04389 -0.00001 0.00000 -0.00037 -0.00037 2.04352 A1 2.10567 -0.00005 0.00000 0.00061 0.00059 2.10626 A2 1.64493 0.00002 0.00000 -0.00161 -0.00161 1.64332 A3 2.02262 0.00006 0.00000 0.00098 0.00098 2.02360 A4 1.70306 -0.00004 0.00000 -0.00437 -0.00437 1.69870 A5 2.07617 0.00000 0.00000 0.00086 0.00085 2.07702 A6 1.73599 -0.00002 0.00000 0.00025 0.00025 1.73624 A7 1.96851 0.00012 0.00000 0.00061 0.00061 1.96912 A8 1.92213 0.00002 0.00000 0.00053 0.00053 1.92265 A9 1.88624 -0.00004 0.00000 -0.00014 -0.00014 1.88609 A10 1.93705 -0.00010 0.00000 -0.00028 -0.00028 1.93676 A11 1.90649 -0.00006 0.00000 -0.00085 -0.00085 1.90564 A12 1.83806 0.00005 0.00000 0.00009 0.00009 1.83814 A13 1.96907 0.00000 0.00000 0.00009 0.00009 1.96916 A14 1.93693 -0.00003 0.00000 -0.00024 -0.00024 1.93668 A15 1.90622 -0.00006 0.00000 -0.00059 -0.00059 1.90563 A16 1.92272 0.00003 0.00000 0.00014 0.00014 1.92286 A17 1.88590 0.00003 0.00000 -0.00010 -0.00009 1.88581 A18 1.83753 0.00002 0.00000 0.00074 0.00074 1.83827 A19 2.10757 -0.00006 0.00000 -0.00175 -0.00176 2.10582 A20 1.64103 0.00003 0.00000 0.00306 0.00307 1.64410 A21 2.02402 0.00006 0.00000 -0.00032 -0.00032 2.02370 A22 1.69597 -0.00008 0.00000 0.00312 0.00313 1.69909 A23 2.07753 0.00000 0.00000 -0.00052 -0.00053 2.07700 A24 1.73585 0.00006 0.00000 0.00009 0.00009 1.73594 A25 2.06983 -0.00007 0.00000 -0.00095 -0.00095 2.06888 A26 2.09653 0.00003 0.00000 0.00023 0.00023 2.09676 A27 2.09011 0.00003 0.00000 0.00014 0.00014 2.09026 A28 2.06776 0.00008 0.00000 0.00118 0.00118 2.06895 A29 2.09708 -0.00004 0.00000 -0.00042 -0.00042 2.09666 A30 2.09065 -0.00003 0.00000 -0.00037 -0.00037 2.09028 A31 1.93018 0.00002 0.00000 -0.00031 -0.00031 1.92987 A32 1.91416 -0.00008 0.00000 -0.00189 -0.00188 1.91227 A33 1.91045 0.00008 0.00000 0.00170 0.00171 1.91215 A34 1.91762 0.00008 0.00000 0.00026 0.00026 1.91788 A35 1.91821 -0.00009 0.00000 -0.00028 -0.00027 1.91794 A36 1.87233 -0.00002 0.00000 0.00054 0.00052 1.87284 A37 1.86387 0.00005 0.00000 0.00456 0.00455 1.86842 A38 1.78404 0.00005 0.00000 0.00133 0.00134 1.78538 A39 1.53956 0.00003 0.00000 0.00631 0.00633 1.54588 A40 1.90316 -0.00012 0.00000 -0.00139 -0.00142 1.90174 A41 2.22394 -0.00003 0.00000 -0.00307 -0.00311 2.22083 A42 2.03447 0.00009 0.00000 -0.00215 -0.00217 2.03230 A43 1.87257 -0.00003 0.00000 -0.00431 -0.00432 1.86826 A44 1.78751 -0.00014 0.00000 -0.00153 -0.00152 1.78599 A45 1.54989 0.00001 0.00000 -0.00463 -0.00462 1.54527 A46 1.89983 0.00009 0.00000 0.00182 0.00180 1.90164 A47 2.21831 -0.00002 0.00000 0.00275 0.00273 2.22103 A48 2.03109 0.00001 0.00000 0.00128 0.00126 2.03235 A49 1.84679 0.00000 0.00000 0.00079 0.00077 1.84756 A50 1.84496 0.00006 0.00000 0.00257 0.00254 1.84749 D1 -0.55447 0.00001 0.00000 0.00533 0.00533 -0.54914 D2 -2.72897 0.00004 0.00000 0.00485 0.00485 -2.72412 D3 1.55495 -0.00001 0.00000 0.00455 0.00455 1.55950 D4 1.21535 -0.00002 0.00000 -0.00070 -0.00070 1.21465 D5 -0.95914 0.00001 0.00000 -0.00118 -0.00118 -0.96032 D6 -2.95841 -0.00005 0.00000 -0.00148 -0.00148 -2.95989 D7 3.00727 -0.00003 0.00000 -0.00106 -0.00106 3.00621 D8 0.83278 0.00000 0.00000 -0.00154 -0.00154 0.83124 D9 -1.16649 -0.00005 0.00000 -0.00184 -0.00184 -1.16833 D10 0.58520 -0.00006 0.00000 -0.00436 -0.00436 0.58084 D11 -2.80753 -0.00004 0.00000 -0.00264 -0.00264 -2.81016 D12 -1.15203 -0.00006 0.00000 0.00013 0.00013 -1.15191 D13 1.73842 -0.00004 0.00000 0.00185 0.00185 1.74027 D14 -2.98917 -0.00001 0.00000 0.00225 0.00225 -2.98692 D15 -0.09872 0.00002 0.00000 0.00397 0.00397 -0.09474 D16 -1.13022 0.00009 0.00000 0.00354 0.00354 -1.12668 D17 -3.12903 0.00007 0.00000 0.00385 0.00385 -3.12519 D18 1.11620 0.00007 0.00000 0.00376 0.00376 1.11996 D19 0.99390 0.00004 0.00000 0.00310 0.00309 0.99699 D20 -1.00491 0.00002 0.00000 0.00340 0.00340 -1.00151 D21 -3.04286 0.00001 0.00000 0.00331 0.00332 -3.03954 D22 3.10841 0.00003 0.00000 0.00285 0.00285 3.11126 D23 1.10960 0.00000 0.00000 0.00316 0.00316 1.11276 D24 -0.92835 0.00000 0.00000 0.00307 0.00308 -0.92528 D25 0.00372 0.00000 0.00000 -0.00567 -0.00567 -0.00194 D26 -2.16369 -0.00002 0.00000 -0.00573 -0.00573 -2.16942 D27 2.10131 0.00000 0.00000 -0.00614 -0.00614 2.09517 D28 2.17003 0.00004 0.00000 -0.00473 -0.00473 2.16530 D29 0.00262 0.00002 0.00000 -0.00479 -0.00479 -0.00218 D30 -2.01557 0.00004 0.00000 -0.00520 -0.00520 -2.02078 D31 -2.09410 0.00001 0.00000 -0.00529 -0.00529 -2.09940 D32 2.02167 -0.00001 0.00000 -0.00536 -0.00536 2.01631 D33 0.00348 0.00001 0.00000 -0.00576 -0.00576 -0.00228 D34 0.54648 -0.00003 0.00000 0.00567 0.00567 0.55214 D35 -1.21293 0.00005 0.00000 0.00041 0.00042 -1.21252 D36 -3.00295 -0.00004 0.00000 -0.00120 -0.00120 -3.00415 D37 2.72167 -0.00004 0.00000 0.00552 0.00552 2.72719 D38 0.96226 0.00004 0.00000 0.00027 0.00027 0.96253 D39 -0.82776 -0.00005 0.00000 -0.00135 -0.00135 -0.82910 D40 -1.56273 0.00002 0.00000 0.00642 0.00642 -1.55632 D41 2.96104 0.00010 0.00000 0.00117 0.00117 2.96221 D42 1.17102 0.00001 0.00000 -0.00045 -0.00045 1.17057 D43 -0.57683 0.00002 0.00000 -0.00462 -0.00461 -0.58144 D44 2.81155 0.00003 0.00000 -0.00201 -0.00201 2.80954 D45 1.15180 -0.00001 0.00000 0.00057 0.00057 1.15237 D46 -1.74301 0.00001 0.00000 0.00317 0.00317 -1.73984 D47 2.98484 0.00001 0.00000 0.00243 0.00243 2.98727 D48 0.09003 0.00003 0.00000 0.00503 0.00503 0.09506 D49 1.12553 -0.00006 0.00000 0.00216 0.00218 1.12770 D50 3.12323 -0.00015 0.00000 0.00290 0.00290 3.12612 D51 -1.12121 -0.00006 0.00000 0.00223 0.00222 -1.11899 D52 -0.99860 0.00001 0.00000 0.00286 0.00286 -0.99574 D53 0.99909 -0.00008 0.00000 0.00359 0.00359 1.00268 D54 3.03784 0.00002 0.00000 0.00292 0.00291 3.04075 D55 -3.11256 0.00001 0.00000 0.00253 0.00255 -3.11002 D56 -1.11487 -0.00008 0.00000 0.00327 0.00327 -1.11160 D57 0.92388 0.00002 0.00000 0.00260 0.00259 0.92647 D58 -0.00430 0.00002 0.00000 0.00401 0.00402 -0.00028 D59 -2.89570 0.00001 0.00000 0.00231 0.00231 -2.89339 D60 2.89145 0.00001 0.00000 0.00143 0.00143 2.89288 D61 0.00004 -0.00001 0.00000 -0.00027 -0.00027 -0.00023 D62 -2.38035 -0.00007 0.00000 0.00726 0.00726 -2.37309 D63 1.77771 -0.00010 0.00000 0.00870 0.00869 1.78641 D64 -0.30694 -0.00002 0.00000 0.00857 0.00857 -0.29837 D65 2.38812 -0.00013 0.00000 -0.01505 -0.01506 2.37306 D66 -1.77196 -0.00011 0.00000 -0.01452 -0.01452 -1.78647 D67 0.31232 -0.00008 0.00000 -0.01404 -0.01405 0.29827 D68 0.00267 0.00001 0.00000 -0.00341 -0.00341 -0.00074 D69 1.92491 -0.00013 0.00000 -0.00640 -0.00640 1.91851 D70 -1.77763 0.00003 0.00000 0.00511 0.00512 -1.77251 D71 -1.91293 -0.00002 0.00000 -0.00649 -0.00648 -1.91941 D72 0.00931 -0.00016 0.00000 -0.00948 -0.00947 -0.00016 D73 2.58995 0.00000 0.00000 0.00204 0.00206 2.59201 D74 1.76445 0.00008 0.00000 0.00746 0.00744 1.77189 D75 -2.59649 -0.00006 0.00000 0.00447 0.00445 -2.59204 D76 -0.01585 0.00010 0.00000 0.01598 0.01598 0.00013 D77 -2.16801 0.00008 0.00000 0.00903 0.00904 -2.15897 D78 -0.19935 0.00012 0.00000 0.01424 0.01424 -0.18511 D79 2.47177 0.00000 0.00000 0.00165 0.00165 2.47342 D80 2.16382 0.00002 0.00000 -0.00452 -0.00453 2.15929 D81 0.18503 0.00008 0.00000 0.00034 0.00035 0.18538 D82 -2.46319 -0.00004 0.00000 -0.01029 -0.01028 -2.47347 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.025750 0.001800 NO RMS Displacement 0.005014 0.001200 NO Predicted change in Energy=-8.328545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108273 1.366440 0.358348 2 6 0 -2.115294 0.778600 -0.608321 3 6 0 -2.115752 -0.779105 -0.607271 4 6 0 -1.107217 -1.366283 0.358215 5 6 0 -0.784963 -0.705602 1.529394 6 6 0 -0.785683 0.705836 1.529491 7 1 0 -0.318070 -1.245062 2.349604 8 1 0 -0.319538 1.245677 2.349875 9 6 0 2.578988 -0.000370 0.173316 10 6 0 0.716461 -0.691314 -0.871920 11 6 0 0.716686 0.692044 -0.871369 12 1 0 2.875425 -0.000991 1.225957 13 1 0 3.469123 -0.000115 -0.480590 14 8 0 1.781519 1.143994 -0.095635 15 8 0 1.781206 -1.144362 -0.096764 16 1 0 0.387695 -1.345419 -1.667835 17 1 0 0.388086 1.347059 -1.666588 18 1 0 -0.969317 -2.445155 0.305526 19 1 0 -0.971138 2.445420 0.305789 20 1 0 -1.942876 1.170911 -1.619610 21 1 0 -3.112789 1.140150 -0.322894 22 1 0 -1.945766 -1.172789 -1.618414 23 1 0 -3.112814 -1.139677 -0.319078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514627 0.000000 3 C 2.559453 1.557706 0.000000 4 C 2.732724 2.559480 1.514624 0.000000 5 C 2.401923 2.922748 2.518281 1.382754 0.000000 6 C 1.382764 2.518610 2.922308 2.401864 1.411438 7 H 3.377790 4.009307 3.491688 2.145478 1.087084 8 H 2.145429 3.491965 4.008845 3.377793 2.167325 9 C 3.936788 4.822244 4.822482 3.935482 3.694925 10 C 3.012900 3.201401 2.845905 2.301004 2.832099 11 C 2.301628 2.845487 3.202614 3.012509 3.157851 12 H 4.300287 5.373976 5.373829 4.298655 3.739919 13 H 4.850139 5.639896 5.640364 4.849010 4.757625 14 O 2.933681 3.947342 4.375935 3.853864 3.556481 15 O 3.854912 4.375178 3.947191 2.932446 3.069548 16 H 3.701016 3.449490 2.777185 2.517951 3.465078 17 H 2.517903 2.776687 3.451367 3.701079 3.975395 18 H 3.814493 3.541324 2.218836 1.088924 2.134920 19 H 1.088929 2.218778 3.541381 3.814492 3.385382 20 H 2.155717 1.098336 2.203923 3.323774 3.844254 21 H 2.129174 1.098718 2.181397 3.281530 3.500934 22 H 3.325157 2.203849 1.098314 2.155845 3.387392 23 H 3.279895 2.181397 1.098726 2.128966 3.004023 6 7 8 9 10 6 C 0.000000 7 H 2.167314 0.000000 8 H 1.087083 2.490740 0.000000 9 C 3.695802 3.831244 3.832949 0.000000 10 C 3.158360 3.428573 3.899383 2.244756 0.000000 11 C 2.832213 3.898431 3.428802 2.244766 1.383358 12 H 3.741049 3.606758 3.609039 1.093585 3.088489 13 H 4.758379 4.889041 4.890550 1.104506 2.864969 14 O 3.069779 4.011865 3.225724 1.420514 2.259496 15 O 3.557648 3.225184 4.013908 1.420605 1.392768 16 H 3.975847 4.080195 4.832799 3.162398 1.081398 17 H 3.464654 4.831930 4.079581 3.162414 2.212304 18 H 3.385344 2.458170 4.268936 4.311023 2.702625 19 H 2.134946 4.268880 2.458099 4.313101 3.751545 20 H 3.387068 4.922558 4.289245 5.003373 3.331515 21 H 3.005891 4.543340 3.867438 5.826091 4.280051 22 H 3.845040 4.289497 4.923506 5.005823 2.806515 23 H 3.498380 3.865690 4.540441 5.825554 3.894870 11 12 13 14 15 11 C 0.000000 12 H 3.088564 0.000000 13 H 2.864909 1.806870 0.000000 14 O 1.392800 2.062578 2.074894 0.000000 15 O 2.259558 2.062572 2.075016 2.288357 0.000000 16 H 2.212205 4.046026 3.565754 3.257566 2.109636 17 H 1.081386 4.046099 3.565706 2.109688 3.257654 18 H 3.750960 4.647921 5.127958 4.539826 3.069083 19 H 2.703476 4.650558 5.129811 3.071152 4.541364 20 H 2.804006 5.717223 5.653176 4.024220 4.642019 21 H 3.894419 6.289662 6.681814 4.899583 5.405674 22 H 3.335316 5.719043 5.656045 4.645320 4.025736 23 H 4.280806 6.288302 6.681810 5.405513 4.899069 16 17 18 19 20 16 H 0.000000 17 H 2.692478 0.000000 18 H 2.635347 4.484714 0.000000 19 H 4.484649 2.635178 4.890575 0.000000 20 H 3.430131 2.338080 4.210688 2.505157 0.000000 21 H 4.498922 3.755589 4.224191 2.585660 1.746744 22 H 2.340360 3.434942 2.504778 4.212350 2.343702 23 H 3.756999 4.500660 2.586307 4.222576 2.898095 21 22 23 21 H 0.000000 22 H 2.896550 0.000000 23 H 2.279830 1.746818 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 1.103750 -1.366455 0.286511 2 6 0 2.082315 -0.778173 -0.708693 3 6 0 2.082657 0.779532 -0.707109 4 6 0 1.102434 1.366268 0.287369 5 6 0 0.814275 0.705144 1.467152 6 6 0 0.815130 -0.706293 1.466732 7 1 0 0.371267 1.244270 2.300722 8 1 0 0.372976 -1.246469 2.300074 9 6 0 -2.587450 0.000036 0.208758 10 6 0 -0.756021 0.691538 -0.889705 11 6 0 -0.756100 -0.691820 -0.889634 12 1 0 -2.853296 0.000259 1.269539 13 1 0 -3.496139 -0.000084 -0.419110 14 8 0 -1.797992 -1.144151 -0.083564 15 8 0 -1.797927 1.144205 -0.083896 16 1 0 -0.450490 1.345955 -1.694572 17 1 0 -0.450593 -1.346523 -1.694261 18 1 0 0.962965 2.445143 0.239073 19 1 0 0.965253 -2.445431 0.237563 20 1 0 1.880736 -1.170149 -1.714707 21 1 0 3.087687 -1.139719 -0.452384 22 1 0 1.883440 1.173551 -1.712770 23 1 0 3.087609 1.140106 -0.447768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530722 0.9987500 0.9272204 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 649.0997932750 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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003105 0.000367 -0.001122 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586371 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.000003753 0.000016540 0.000008997 2 6 0.000006449 -0.000015959 -0.000003962 3 6 0.000002306 0.000019998 -0.000009515 4 6 -0.000010863 -0.000030248 0.000002073 5 6 0.000017226 -0.000006332 0.000011005 6 6 0.000002240 0.000015178 -0.000015916 7 1 0.000005814 0.000001269 -0.000004392 8 1 0.000006598 -0.000000887 -0.000003458 9 6 0.000032373 -0.000035182 0.000000484 10 6 -0.000023844 -0.000001962 -0.000049428 11 6 0.000038775 0.000005579 -0.000035526 12 1 0.000002731 0.000005787 0.000010376 13 1 -0.000000539 -0.000007019 -0.000002131 14 8 -0.000072519 0.000001139 0.000039496 15 8 0.000004712 0.000036906 0.000047336 16 1 -0.000009263 0.000007307 -0.000002696 17 1 -0.000001708 -0.000009160 -0.000005759 18 1 -0.000004144 -0.000001815 0.000005514 19 1 -0.000003196 0.000000634 0.000009229 20 1 -0.000001752 -0.000008731 -0.000001871 21 1 -0.000000597 -0.000003004 0.000006053 22 1 0.000005802 0.000004961 -0.000002125 23 1 -0.000000353 0.000005000 -0.000003783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072519 RMS 0.000018123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034967 RMS 0.000009459 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03888 0.00081 0.00256 0.00332 0.00565 Eigenvalues --- 0.01346 0.01452 0.01498 0.01610 0.02304 Eigenvalues --- 0.02404 0.02528 0.02833 0.03200 0.03551 Eigenvalues --- 0.03624 0.04080 0.04362 0.04642 0.05175 Eigenvalues --- 0.05189 0.05475 0.07006 0.07200 0.07497 Eigenvalues --- 0.07504 0.07952 0.08525 0.09156 0.09488 Eigenvalues --- 0.09578 0.10213 0.10658 0.10971 0.11805 Eigenvalues --- 0.11868 0.12639 0.14567 0.18600 0.18969 Eigenvalues --- 0.23120 0.25509 0.25830 0.25893 0.28663 Eigenvalues --- 0.29180 0.29885 0.30413 0.31511 0.31914 Eigenvalues --- 0.31943 0.32775 0.33992 0.35270 0.35271 Eigenvalues --- 0.35973 0.36065 0.37607 0.38791 0.39159 Eigenvalues --- 0.41541 0.41597 0.43841 Eigenvectors required to have negative eigenvalues: R3 R12 D75 D73 D79 1 -0.56301 -0.56283 0.17337 -0.17324 -0.15699 D82 R21 D10 D43 D1 1 0.15693 0.12288 0.11749 -0.11676 -0.11307 RFO step: Lambda0=2.149667215D-09 Lambda=-2.96958370D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053578 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00001 0.00000 0.00000 0.00000 2.86223 R2 2.61305 -0.00001 0.00000 0.00001 0.00001 2.61305 R3 4.34945 -0.00001 0.00000 -0.00098 -0.00098 4.34847 R4 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R5 2.94364 -0.00001 0.00000 -0.00006 -0.00006 2.94358 R6 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07554 R7 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R8 2.86222 0.00001 0.00000 0.00000 0.00000 2.86223 R9 2.07551 0.00000 0.00000 0.00000 0.00000 2.07551 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.61303 0.00001 0.00000 0.00001 0.00001 2.61303 R12 4.34827 -0.00001 0.00000 0.00044 0.00044 4.34871 R13 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.66723 0.00001 0.00000 0.00003 0.00003 2.66726 R15 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R16 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R17 2.06658 0.00001 0.00000 -0.00002 -0.00002 2.06656 R18 2.08721 0.00000 0.00000 0.00003 0.00003 2.08724 R19 2.68438 0.00003 0.00000 0.00013 0.00013 2.68451 R20 2.68455 -0.00001 0.00000 -0.00022 -0.00022 2.68433 R21 2.61417 -0.00002 0.00000 0.00004 0.00004 2.61421 R22 2.63195 0.00003 0.00000 0.00023 0.00023 2.63218 R23 2.04355 0.00000 0.00000 -0.00001 -0.00001 2.04354 R24 2.63201 -0.00001 0.00000 0.00009 0.00009 2.63210 R25 2.04352 0.00000 0.00000 0.00003 0.00003 2.04355 A1 2.10626 0.00000 0.00000 -0.00010 -0.00010 2.10616 A2 1.64332 0.00000 0.00000 0.00037 0.00037 1.64369 A3 2.02360 0.00001 0.00000 0.00004 0.00004 2.02364 A4 1.69870 -0.00001 0.00000 -0.00007 -0.00007 1.69862 A5 2.07702 0.00000 0.00000 -0.00008 -0.00008 2.07694 A6 1.73624 0.00001 0.00000 0.00004 0.00004 1.73628 A7 1.96912 0.00001 0.00000 0.00003 0.00003 1.96915 A8 1.92265 0.00000 0.00000 0.00005 0.00005 1.92270 A9 1.88609 0.00000 0.00000 -0.00006 -0.00006 1.88604 A10 1.93676 -0.00001 0.00000 -0.00007 -0.00007 1.93669 A11 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90563 A12 1.83814 0.00000 0.00000 0.00007 0.00007 1.83821 A13 1.96916 0.00000 0.00000 0.00004 0.00004 1.96919 A14 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A15 1.90563 0.00000 0.00000 -0.00004 -0.00004 1.90560 A16 1.92286 0.00000 0.00000 -0.00005 -0.00005 1.92281 A17 1.88581 0.00000 0.00000 0.00006 0.00006 1.88588 A18 1.83827 0.00000 0.00000 0.00000 0.00000 1.83827 A19 2.10582 0.00000 0.00000 0.00010 0.00010 2.10592 A20 1.64410 0.00000 0.00000 -0.00010 -0.00010 1.64399 A21 2.02370 0.00001 0.00000 0.00004 0.00004 2.02373 A22 1.69909 -0.00002 0.00000 -0.00042 -0.00042 1.69867 A23 2.07700 0.00000 0.00000 0.00003 0.00003 2.07703 A24 1.73594 0.00001 0.00000 0.00012 0.00012 1.73606 A25 2.06888 0.00000 0.00000 0.00003 0.00003 2.06891 A26 2.09676 0.00000 0.00000 -0.00003 -0.00003 2.09672 A27 2.09026 0.00000 0.00000 0.00000 0.00000 2.09025 A28 2.06895 0.00001 0.00000 0.00001 0.00001 2.06895 A29 2.09666 0.00000 0.00000 -0.00001 -0.00001 2.09665 A30 2.09028 0.00000 0.00000 -0.00004 -0.00004 2.09024 A31 1.92987 0.00000 0.00000 0.00014 0.00014 1.93001 A32 1.91227 0.00000 0.00000 -0.00010 -0.00010 1.91218 A33 1.91215 0.00001 0.00000 0.00014 0.00014 1.91229 A34 1.91788 0.00001 0.00000 0.00005 0.00005 1.91793 A35 1.91794 0.00000 0.00000 -0.00003 -0.00003 1.91791 A36 1.87284 -0.00002 0.00000 -0.00021 -0.00021 1.87263 A37 1.86842 0.00001 0.00000 -0.00006 -0.00006 1.86836 A38 1.78538 -0.00002 0.00000 -0.00039 -0.00039 1.78498 A39 1.54588 0.00001 0.00000 -0.00004 -0.00004 1.54584 A40 1.90174 -0.00001 0.00000 -0.00017 -0.00017 1.90158 A41 2.22083 -0.00001 0.00000 0.00018 0.00018 2.22101 A42 2.03230 0.00002 0.00000 0.00025 0.00025 2.03255 A43 1.86826 0.00000 0.00000 0.00012 0.00012 1.86838 A44 1.78599 -0.00003 0.00000 -0.00068 -0.00068 1.78531 A45 1.54527 0.00001 0.00000 0.00048 0.00048 1.54575 A46 1.90164 0.00001 0.00000 -0.00005 -0.00005 1.90158 A47 2.22103 -0.00001 0.00000 -0.00014 -0.00014 2.22089 A48 2.03235 0.00001 0.00000 0.00020 0.00020 2.03255 A49 1.84756 0.00001 0.00000 -0.00025 -0.00025 1.84731 A50 1.84749 0.00001 0.00000 -0.00014 -0.00014 1.84735 D1 -0.54914 0.00001 0.00000 -0.00048 -0.00048 -0.54962 D2 -2.72412 0.00001 0.00000 -0.00044 -0.00044 -2.72456 D3 1.55950 0.00000 0.00000 -0.00052 -0.00052 1.55898 D4 1.21465 -0.00001 0.00000 -0.00036 -0.00036 1.21429 D5 -0.96032 0.00000 0.00000 -0.00032 -0.00032 -0.96064 D6 -2.95989 -0.00001 0.00000 -0.00040 -0.00040 -2.96029 D7 3.00621 0.00000 0.00000 -0.00012 -0.00012 3.00610 D8 0.83124 0.00000 0.00000 -0.00008 -0.00008 0.83116 D9 -1.16833 0.00000 0.00000 -0.00015 -0.00015 -1.16849 D10 0.58084 -0.00001 0.00000 0.00015 0.00015 0.58099 D11 -2.81016 -0.00001 0.00000 -0.00007 -0.00007 -2.81024 D12 -1.15191 0.00000 0.00000 -0.00021 -0.00021 -1.15212 D13 1.74027 -0.00001 0.00000 -0.00044 -0.00044 1.73984 D14 -2.98692 0.00000 0.00000 -0.00020 -0.00020 -2.98712 D15 -0.09474 0.00000 0.00000 -0.00042 -0.00042 -0.09516 D16 -1.12668 0.00001 0.00000 0.00001 0.00001 -1.12667 D17 -3.12519 0.00001 0.00000 0.00032 0.00032 -3.12486 D18 1.11996 0.00000 0.00000 0.00006 0.00006 1.12003 D19 0.99699 0.00001 0.00000 -0.00003 -0.00003 0.99696 D20 -1.00151 0.00001 0.00000 0.00028 0.00028 -1.00123 D21 -3.03954 0.00000 0.00000 0.00002 0.00002 -3.03952 D22 3.11126 0.00000 0.00000 -0.00012 -0.00012 3.11114 D23 1.11276 0.00001 0.00000 0.00019 0.00019 1.11295 D24 -0.92528 -0.00001 0.00000 -0.00007 -0.00007 -0.92534 D25 -0.00194 0.00000 0.00000 0.00070 0.00070 -0.00125 D26 -2.16942 0.00000 0.00000 0.00075 0.00075 -2.16867 D27 2.09517 0.00000 0.00000 0.00078 0.00078 2.09595 D28 2.16530 0.00000 0.00000 0.00073 0.00073 2.16603 D29 -0.00218 0.00000 0.00000 0.00078 0.00078 -0.00140 D30 -2.02078 0.00000 0.00000 0.00081 0.00081 -2.01996 D31 -2.09940 0.00000 0.00000 0.00076 0.00076 -2.09864 D32 2.01631 0.00000 0.00000 0.00081 0.00081 2.01712 D33 -0.00228 0.00000 0.00000 0.00084 0.00084 -0.00144 D34 0.55214 -0.00001 0.00000 -0.00069 -0.00069 0.55145 D35 -1.21252 0.00001 0.00000 -0.00015 -0.00015 -1.21267 D36 -3.00415 0.00000 0.00000 -0.00025 -0.00025 -3.00440 D37 2.72719 -0.00001 0.00000 -0.00072 -0.00072 2.72647 D38 0.96253 0.00001 0.00000 -0.00018 -0.00018 0.96235 D39 -0.82910 0.00000 0.00000 -0.00027 -0.00027 -0.82938 D40 -1.55632 -0.00001 0.00000 -0.00072 -0.00072 -1.55703 D41 2.96221 0.00001 0.00000 -0.00018 -0.00018 2.96203 D42 1.17057 0.00000 0.00000 -0.00027 -0.00027 1.17030 D43 -0.58144 0.00001 0.00000 0.00038 0.00038 -0.58106 D44 2.80954 0.00001 0.00000 0.00041 0.00041 2.80995 D45 1.15237 0.00000 0.00000 0.00002 0.00002 1.15240 D46 -1.73984 0.00000 0.00000 0.00005 0.00005 -1.73978 D47 2.98727 0.00000 0.00000 -0.00008 -0.00008 2.98719 D48 0.09506 0.00000 0.00000 -0.00005 -0.00005 0.09501 D49 1.12770 -0.00001 0.00000 -0.00017 -0.00017 1.12753 D50 3.12612 -0.00002 0.00000 -0.00056 -0.00056 3.12557 D51 -1.11899 0.00000 0.00000 -0.00034 -0.00034 -1.11933 D52 -0.99574 0.00000 0.00000 -0.00019 -0.00019 -0.99593 D53 1.00268 -0.00002 0.00000 -0.00057 -0.00057 1.00211 D54 3.04075 0.00000 0.00000 -0.00035 -0.00035 3.04040 D55 -3.11002 0.00000 0.00000 -0.00014 -0.00014 -3.11015 D56 -1.11160 -0.00001 0.00000 -0.00052 -0.00052 -1.11212 D57 0.92647 0.00000 0.00000 -0.00030 -0.00030 0.92617 D58 -0.00028 0.00000 0.00000 -0.00011 -0.00011 -0.00039 D59 -2.89339 0.00000 0.00000 0.00011 0.00011 -2.89329 D60 2.89288 0.00000 0.00000 -0.00014 -0.00014 2.89274 D61 -0.00023 0.00000 0.00000 0.00007 0.00007 -0.00016 D62 -2.37309 0.00000 0.00000 -0.00230 -0.00230 -2.37538 D63 1.78641 -0.00001 0.00000 -0.00244 -0.00244 1.78396 D64 -0.29837 -0.00001 0.00000 -0.00231 -0.00231 -0.30068 D65 2.37306 0.00000 0.00000 0.00212 0.00212 2.37518 D66 -1.78647 0.00000 0.00000 0.00236 0.00236 -1.78411 D67 0.29827 0.00000 0.00000 0.00228 0.00228 0.30055 D68 -0.00074 0.00000 0.00000 0.00014 0.00014 -0.00060 D69 1.91851 -0.00003 0.00000 -0.00061 -0.00061 1.91790 D70 -1.77251 -0.00001 0.00000 -0.00053 -0.00053 -1.77304 D71 -1.91941 0.00003 0.00000 0.00069 0.00069 -1.91872 D72 -0.00016 -0.00001 0.00000 -0.00006 -0.00006 -0.00022 D73 2.59201 0.00001 0.00000 0.00002 0.00002 2.59203 D74 1.77189 0.00001 0.00000 0.00012 0.00012 1.77201 D75 -2.59204 -0.00002 0.00000 -0.00063 -0.00063 -2.59267 D76 0.00013 0.00000 0.00000 -0.00056 -0.00056 -0.00043 D77 -2.15897 0.00000 0.00000 -0.00107 -0.00107 -2.16004 D78 -0.18511 0.00000 0.00000 -0.00139 -0.00139 -0.18650 D79 2.47342 0.00000 0.00000 -0.00089 -0.00089 2.47254 D80 2.15929 0.00000 0.00000 0.00124 0.00124 2.16054 D81 0.18538 0.00001 0.00000 0.00145 0.00145 0.18683 D82 -2.47347 0.00000 0.00000 0.00149 0.00149 -2.47198 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002846 0.001800 NO RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-1.473995D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108048 1.366365 0.358099 2 6 0 -2.115374 0.778612 -0.608304 3 6 0 -2.115793 -0.779061 -0.607504 4 6 0 -1.107599 -1.366422 0.358229 5 6 0 -0.785059 -0.705665 1.529292 6 6 0 -0.785530 0.705787 1.529280 7 1 0 -0.318112 -1.245138 2.349458 8 1 0 -0.319070 1.245569 2.349519 9 6 0 2.578970 -0.000217 0.173416 10 6 0 0.716546 -0.691367 -0.871605 11 6 0 0.716638 0.692012 -0.871077 12 1 0 2.876931 -0.000648 1.225619 13 1 0 3.468075 0.000078 -0.481913 14 8 0 1.780813 1.144021 -0.094390 15 8 0 1.780861 -1.144117 -0.095469 16 1 0 0.388072 -1.345671 -1.667472 17 1 0 0.388562 1.346867 -1.666663 18 1 0 -0.969829 -2.445312 0.305583 19 1 0 -0.970871 2.445342 0.305596 20 1 0 -1.943343 1.171010 -1.619616 21 1 0 -3.112769 1.140077 -0.322411 22 1 0 -1.945391 -1.172569 -1.618647 23 1 0 -3.112983 -1.139667 -0.319798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514626 0.000000 3 C 2.559452 1.557674 0.000000 4 C 2.732788 2.559486 1.514625 0.000000 5 C 2.401942 2.922693 2.518360 1.382759 0.000000 6 C 1.382768 2.518542 2.922366 2.401903 1.411452 7 H 3.377789 4.009248 3.491778 2.145459 1.087080 8 H 2.145421 3.491915 4.008906 3.377797 2.167309 9 C 3.936465 4.822294 4.822576 3.935920 3.694962 10 C 3.012570 3.201552 2.845977 2.301238 2.831842 11 C 2.301110 2.845495 3.202530 3.012671 3.157589 12 H 4.301322 5.375279 5.375273 4.300486 3.741582 13 H 4.849048 5.638882 5.639363 4.848707 4.757328 14 O 2.932525 3.946886 4.375509 3.853585 3.555472 15 O 3.854094 4.374989 3.947070 2.932313 3.068555 16 H 3.700872 3.449878 2.777394 2.518120 3.464844 17 H 2.517913 2.777181 3.451549 3.701436 3.975476 18 H 3.814544 3.541348 2.218863 1.088923 2.134942 19 H 1.088928 2.218803 3.541380 3.814579 3.385381 20 H 2.155746 1.098328 2.203835 3.323989 3.844367 21 H 2.129133 1.098722 2.181360 3.281237 3.500543 22 H 3.324884 2.203814 1.098315 2.155809 3.387313 23 H 3.280168 2.181342 1.098726 2.129015 3.004450 6 7 8 9 10 6 C 0.000000 7 H 2.167320 0.000000 8 H 1.087079 2.490707 0.000000 9 C 3.695493 3.831197 3.832237 0.000000 10 C 3.157930 3.428181 3.898700 2.244634 0.000000 11 C 2.831680 3.898090 3.428025 2.244643 1.383379 12 H 3.742309 3.608333 3.609797 1.093577 3.089127 13 H 4.757739 4.889012 4.889860 1.104520 2.863716 14 O 3.068301 4.010731 3.223742 1.420582 2.259509 15 O 3.556447 3.223904 4.012265 1.420487 1.392888 16 H 3.975556 4.079771 4.832265 3.162143 1.081394 17 H 3.464611 4.831885 4.079304 3.162027 2.212259 18 H 3.385384 2.458166 4.268930 4.311604 2.702952 19 H 2.134902 4.268853 2.458032 4.312725 3.751282 20 H 3.387110 4.922672 4.289272 5.003804 3.332113 21 H 3.005564 4.542934 3.867182 5.825977 4.280123 22 H 3.844860 4.289424 4.923277 5.005571 2.806338 23 H 3.498832 3.866181 4.540986 5.825799 3.894965 11 12 13 14 15 11 C 0.000000 12 H 3.089138 0.000000 13 H 2.863673 1.806964 0.000000 14 O 1.392847 2.062563 2.075002 0.000000 15 O 2.259536 2.062562 2.074901 2.288138 0.000000 16 H 2.212318 4.046415 3.564128 3.257742 2.109900 17 H 1.081401 4.046365 3.563829 2.109871 3.257629 18 H 3.751199 4.649775 5.127872 4.539749 3.069241 19 H 2.703038 4.651332 5.128716 3.070047 4.540605 20 H 2.804506 5.718670 5.652336 4.024474 4.642471 21 H 3.894375 6.290800 6.680760 4.898894 5.405244 22 H 3.334955 5.719968 5.654456 4.644841 4.025647 23 H 4.280766 6.290051 6.680990 5.405116 4.898985 16 17 18 19 20 16 H 0.000000 17 H 2.692538 0.000000 18 H 2.635536 4.485042 0.000000 19 H 4.484584 2.635244 4.890654 0.000000 20 H 3.430957 2.339000 4.210927 2.505208 0.000000 21 H 4.499336 3.756208 4.223930 2.585699 1.746784 22 H 2.340384 3.434705 2.504847 4.212087 2.343580 23 H 3.757133 4.500857 2.586295 4.222801 2.897725 21 22 23 21 H 0.000000 22 H 2.896780 0.000000 23 H 2.279745 1.746815 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 1.103200 -1.366430 0.286579 2 6 0 2.082425 -0.778466 -0.708163 3 6 0 2.082864 0.779207 -0.707050 4 6 0 1.102748 1.366358 0.287292 5 6 0 0.813891 0.705354 1.466977 6 6 0 0.814365 -0.706098 1.466657 7 1 0 0.370631 1.244652 2.300296 8 1 0 0.371596 -1.246055 2.299809 9 6 0 -2.587599 0.000161 0.207884 10 6 0 -0.755878 0.691544 -0.889920 11 6 0 -0.755953 -0.691835 -0.889678 12 1 0 -2.855294 0.000370 1.268190 13 1 0 -3.495113 -0.000004 -0.421706 14 8 0 -1.797439 -1.144015 -0.082917 15 8 0 -1.797523 1.144123 -0.083517 16 1 0 -0.450341 1.346017 -1.694733 17 1 0 -0.450802 -1.346521 -1.694473 18 1 0 0.963524 2.445257 0.238840 19 1 0 0.964577 -2.445396 0.237802 20 1 0 1.881494 -1.170655 -1.714214 21 1 0 3.087602 -1.139983 -0.451037 22 1 0 1.883563 1.172924 -1.712814 23 1 0 3.087886 1.139760 -0.447954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533126 0.9989139 0.9273276 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 649.1250479555 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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 0.000081 0.000038 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586516 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000009185 0.000007393 0.000011340 2 6 0.000001463 -0.000005422 -0.000003884 3 6 0.000000742 0.000003208 -0.000003339 4 6 0.000000339 -0.000002329 0.000005621 5 6 0.000002394 -0.000000645 -0.000005034 6 6 0.000008648 -0.000000422 -0.000003343 7 1 0.000001521 0.000001309 -0.000001182 8 1 0.000001332 -0.000000719 -0.000001045 9 6 -0.000010617 0.000030408 -0.000016260 10 6 0.000028871 0.000004011 0.000011067 11 6 0.000021021 -0.000003047 -0.000016049 12 1 -0.000003434 -0.000003047 0.000002153 13 1 0.000003199 0.000004802 0.000003471 14 8 -0.000005252 -0.000017746 0.000012670 15 8 -0.000042467 -0.000020396 0.000007789 16 1 0.000006367 0.000004553 -0.000004734 17 1 -0.000004223 -0.000001103 0.000001337 18 1 -0.000004835 -0.000001023 0.000005444 19 1 0.000000109 0.000000461 0.000000647 20 1 -0.000000684 -0.000000542 -0.000001638 21 1 0.000000976 -0.000001232 0.000000375 22 1 0.000003596 0.000002447 -0.000001751 23 1 0.000000118 -0.000000917 -0.000003656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042467 RMS 0.000009734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027988 RMS 0.000005243 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03883 0.00057 0.00223 0.00321 0.00518 Eigenvalues --- 0.01345 0.01449 0.01497 0.01608 0.02302 Eigenvalues --- 0.02413 0.02530 0.02787 0.03194 0.03553 Eigenvalues --- 0.03627 0.04080 0.04361 0.04644 0.05142 Eigenvalues --- 0.05190 0.05472 0.06611 0.07201 0.07465 Eigenvalues --- 0.07504 0.07952 0.08524 0.09104 0.09512 Eigenvalues --- 0.09565 0.10229 0.10657 0.10976 0.11806 Eigenvalues --- 0.11868 0.12643 0.14567 0.18600 0.18942 Eigenvalues --- 0.23118 0.25499 0.25816 0.25892 0.28660 Eigenvalues --- 0.29179 0.29885 0.30413 0.31511 0.31902 Eigenvalues --- 0.31916 0.32782 0.33993 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37625 0.38791 0.39163 Eigenvalues --- 0.41540 0.41589 0.43840 Eigenvectors required to have negative eigenvalues: R3 R12 D75 D73 D79 1 -0.56296 -0.56188 0.17476 -0.17386 -0.15240 D82 R21 D43 D10 D1 1 0.15170 0.12240 -0.11755 0.11739 -0.11195 RFO step: Lambda0=2.092155962D-09 Lambda=-1.17291080D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077353 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R2 2.61305 0.00000 0.00000 -0.00001 -0.00001 2.61304 R3 4.34847 0.00000 0.00000 -0.00004 -0.00004 4.34842 R4 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R5 2.94358 0.00000 0.00000 -0.00002 -0.00002 2.94356 R6 2.07554 0.00000 0.00000 -0.00002 -0.00002 2.07552 R7 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R8 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R9 2.07551 0.00000 0.00000 0.00001 0.00001 2.07553 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.61303 0.00000 0.00000 0.00003 0.00003 2.61306 R12 4.34871 0.00000 0.00000 -0.00041 -0.00041 4.34830 R13 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R14 2.66726 0.00000 0.00000 -0.00002 -0.00002 2.66724 R15 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.06656 0.00000 0.00000 -0.00003 -0.00003 2.06653 R18 2.08724 0.00000 0.00000 0.00002 0.00002 2.08726 R19 2.68451 -0.00002 0.00000 -0.00027 -0.00027 2.68424 R20 2.68433 0.00002 0.00000 0.00019 0.00019 2.68452 R21 2.61421 -0.00001 0.00000 0.00005 0.00004 2.61425 R22 2.63218 -0.00003 0.00000 -0.00006 -0.00006 2.63212 R23 2.04354 0.00000 0.00000 0.00003 0.00003 2.04357 R24 2.63210 -0.00002 0.00000 0.00008 0.00008 2.63218 R25 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 A1 2.10616 0.00000 0.00000 -0.00012 -0.00012 2.10605 A2 1.64369 0.00000 0.00000 0.00026 0.00026 1.64395 A3 2.02364 0.00000 0.00000 0.00005 0.00005 2.02369 A4 1.69862 -0.00001 0.00000 -0.00013 -0.00013 1.69850 A5 2.07694 0.00000 0.00000 0.00005 0.00005 2.07699 A6 1.73628 0.00000 0.00000 -0.00010 -0.00010 1.73618 A7 1.96915 0.00000 0.00000 0.00004 0.00004 1.96919 A8 1.92270 0.00000 0.00000 0.00004 0.00004 1.92275 A9 1.88604 0.00000 0.00000 -0.00009 -0.00009 1.88594 A10 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A11 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A12 1.83821 0.00000 0.00000 0.00004 0.00004 1.83825 A13 1.96919 0.00000 0.00000 -0.00003 -0.00003 1.96916 A14 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A15 1.90560 0.00000 0.00000 0.00003 0.00003 1.90563 A16 1.92281 0.00000 0.00000 -0.00008 -0.00008 1.92272 A17 1.88588 0.00000 0.00000 0.00012 0.00012 1.88599 A18 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83824 A19 2.10592 0.00000 0.00000 0.00019 0.00019 2.10611 A20 1.64399 0.00000 0.00000 -0.00008 -0.00008 1.64391 A21 2.02373 0.00000 0.00000 -0.00008 -0.00008 2.02366 A22 1.69867 -0.00001 0.00000 -0.00022 -0.00022 1.69846 A23 2.07703 0.00000 0.00000 -0.00009 -0.00009 2.07693 A24 1.73606 0.00000 0.00000 0.00027 0.00027 1.73633 A25 2.06891 0.00000 0.00000 0.00003 0.00003 2.06894 A26 2.09672 0.00000 0.00000 -0.00006 -0.00006 2.09666 A27 2.09025 0.00000 0.00000 -0.00003 -0.00003 2.09022 A28 2.06895 0.00000 0.00000 -0.00002 -0.00002 2.06893 A29 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 A30 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A31 1.93001 0.00000 0.00000 0.00008 0.00008 1.93009 A32 1.91218 0.00000 0.00000 0.00011 0.00011 1.91229 A33 1.91229 -0.00001 0.00000 -0.00017 -0.00017 1.91212 A34 1.91793 0.00000 0.00000 -0.00001 -0.00001 1.91793 A35 1.91791 0.00001 0.00000 0.00006 0.00006 1.91796 A36 1.87263 0.00001 0.00000 -0.00006 -0.00006 1.87256 A37 1.86836 0.00000 0.00000 0.00004 0.00004 1.86840 A38 1.78498 -0.00002 0.00000 -0.00016 -0.00016 1.78483 A39 1.54584 0.00001 0.00000 0.00025 0.00025 1.54609 A40 1.90158 0.00001 0.00000 -0.00002 -0.00002 1.90156 A41 2.22101 -0.00001 0.00000 -0.00019 -0.00019 2.22082 A42 2.03255 0.00000 0.00000 0.00014 0.00014 2.03268 A43 1.86838 0.00000 0.00000 -0.00002 -0.00002 1.86836 A44 1.78531 -0.00001 0.00000 -0.00056 -0.00056 1.78476 A45 1.54575 0.00000 0.00000 0.00025 0.00025 1.54600 A46 1.90158 0.00000 0.00000 -0.00007 -0.00007 1.90151 A47 2.22089 0.00000 0.00000 0.00009 0.00009 2.22098 A48 2.03255 0.00000 0.00000 0.00012 0.00012 2.03267 A49 1.84731 -0.00001 0.00000 -0.00015 -0.00015 1.84716 A50 1.84735 -0.00001 0.00000 -0.00028 -0.00028 1.84707 D1 -0.54962 0.00000 0.00000 -0.00109 -0.00109 -0.55072 D2 -2.72456 0.00000 0.00000 -0.00112 -0.00112 -2.72568 D3 1.55898 0.00000 0.00000 -0.00114 -0.00114 1.55784 D4 1.21429 0.00000 0.00000 -0.00110 -0.00110 1.21319 D5 -0.96064 0.00000 0.00000 -0.00113 -0.00113 -0.96177 D6 -2.96029 0.00000 0.00000 -0.00114 -0.00114 -2.96143 D7 3.00610 0.00000 0.00000 -0.00107 -0.00107 3.00503 D8 0.83116 0.00000 0.00000 -0.00110 -0.00110 0.83006 D9 -1.16849 0.00000 0.00000 -0.00111 -0.00111 -1.16960 D10 0.58099 -0.00001 0.00000 -0.00009 -0.00009 0.58090 D11 -2.81024 0.00000 0.00000 0.00003 0.00003 -2.81020 D12 -1.15212 0.00000 0.00000 -0.00030 -0.00030 -1.15242 D13 1.73984 0.00000 0.00000 -0.00018 -0.00018 1.73966 D14 -2.98712 0.00000 0.00000 -0.00012 -0.00012 -2.98724 D15 -0.09516 0.00000 0.00000 0.00001 0.00001 -0.09516 D16 -1.12667 0.00000 0.00000 -0.00062 -0.00062 -1.12729 D17 -3.12486 0.00000 0.00000 -0.00029 -0.00029 -3.12516 D18 1.12003 0.00000 0.00000 -0.00043 -0.00043 1.11959 D19 0.99696 0.00000 0.00000 -0.00071 -0.00071 0.99626 D20 -1.00123 0.00000 0.00000 -0.00038 -0.00038 -1.00161 D21 -3.03952 0.00000 0.00000 -0.00052 -0.00052 -3.04004 D22 3.11114 0.00000 0.00000 -0.00072 -0.00072 3.11042 D23 1.11295 0.00000 0.00000 -0.00039 -0.00039 1.11256 D24 -0.92534 0.00000 0.00000 -0.00053 -0.00053 -0.92587 D25 -0.00125 0.00000 0.00000 0.00162 0.00162 0.00038 D26 -2.16867 0.00000 0.00000 0.00175 0.00175 -2.16692 D27 2.09595 0.00000 0.00000 0.00177 0.00177 2.09772 D28 2.16603 0.00000 0.00000 0.00169 0.00169 2.16771 D29 -0.00140 0.00000 0.00000 0.00182 0.00182 0.00042 D30 -2.01996 0.00000 0.00000 0.00184 0.00184 -2.01813 D31 -2.09864 0.00000 0.00000 0.00172 0.00172 -2.09692 D32 2.01712 0.00000 0.00000 0.00185 0.00185 2.01897 D33 -0.00144 0.00000 0.00000 0.00187 0.00187 0.00042 D34 0.55145 0.00000 0.00000 -0.00126 -0.00126 0.55019 D35 -1.21267 0.00000 0.00000 -0.00099 -0.00099 -1.21366 D36 -3.00440 0.00000 0.00000 -0.00123 -0.00123 -3.00563 D37 2.72647 0.00000 0.00000 -0.00134 -0.00134 2.72513 D38 0.96235 0.00000 0.00000 -0.00107 -0.00107 0.96128 D39 -0.82938 0.00000 0.00000 -0.00132 -0.00132 -0.83069 D40 -1.55703 0.00000 0.00000 -0.00136 -0.00136 -1.55839 D41 2.96203 0.00000 0.00000 -0.00109 -0.00109 2.96095 D42 1.17030 0.00000 0.00000 -0.00133 -0.00133 1.16897 D43 -0.58106 0.00000 0.00000 0.00008 0.00008 -0.58098 D44 2.80995 0.00000 0.00000 0.00034 0.00034 2.81029 D45 1.15240 0.00000 0.00000 -0.00010 -0.00010 1.15229 D46 -1.73978 0.00000 0.00000 0.00016 0.00016 -1.73963 D47 2.98719 0.00000 0.00000 0.00005 0.00005 2.98724 D48 0.09501 0.00000 0.00000 0.00031 0.00031 0.09532 D49 1.12753 0.00000 0.00000 -0.00070 -0.00070 1.12683 D50 3.12557 0.00000 0.00000 -0.00078 -0.00078 3.12479 D51 -1.11933 0.00000 0.00000 -0.00060 -0.00060 -1.11993 D52 -0.99593 0.00000 0.00000 -0.00085 -0.00085 -0.99677 D53 1.00211 0.00000 0.00000 -0.00092 -0.00092 1.00119 D54 3.04040 0.00000 0.00000 -0.00074 -0.00074 3.03966 D55 -3.11015 0.00000 0.00000 -0.00075 -0.00075 -3.11091 D56 -1.11212 0.00000 0.00000 -0.00083 -0.00083 -1.11295 D57 0.92617 0.00000 0.00000 -0.00065 -0.00065 0.92552 D58 -0.00039 0.00000 0.00000 0.00057 0.00057 0.00018 D59 -2.89329 0.00000 0.00000 0.00044 0.00044 -2.89285 D60 2.89274 0.00000 0.00000 0.00030 0.00030 2.89304 D61 -0.00016 0.00000 0.00000 0.00017 0.00017 0.00001 D62 -2.37538 0.00000 0.00000 -0.00129 -0.00129 -2.37668 D63 1.78396 0.00000 0.00000 -0.00145 -0.00145 1.78251 D64 -0.30068 -0.00001 0.00000 -0.00148 -0.00148 -0.30216 D65 2.37518 0.00000 0.00000 0.00170 0.00170 2.37688 D66 -1.78411 0.00000 0.00000 0.00172 0.00172 -1.78239 D67 0.30055 0.00001 0.00000 0.00171 0.00171 0.30226 D68 -0.00060 0.00000 0.00000 0.00090 0.00090 0.00030 D69 1.91790 -0.00001 0.00000 0.00022 0.00022 1.91812 D70 -1.77304 0.00000 0.00000 0.00053 0.00053 -1.77251 D71 -1.91872 0.00002 0.00000 0.00107 0.00107 -1.91764 D72 -0.00022 0.00000 0.00000 0.00040 0.00040 0.00018 D73 2.59203 0.00001 0.00000 0.00071 0.00071 2.59273 D74 1.77201 0.00001 0.00000 0.00118 0.00118 1.77318 D75 -2.59267 -0.00001 0.00000 0.00050 0.00050 -2.59218 D76 -0.00043 0.00000 0.00000 0.00081 0.00081 0.00038 D77 -2.16004 0.00000 0.00000 -0.00123 -0.00123 -2.16127 D78 -0.18650 0.00000 0.00000 -0.00127 -0.00127 -0.18777 D79 2.47254 0.00000 0.00000 -0.00147 -0.00147 2.47107 D80 2.16054 0.00000 0.00000 0.00038 0.00038 2.16092 D81 0.18683 0.00000 0.00000 0.00068 0.00068 0.18751 D82 -2.47198 0.00000 0.00000 0.00041 0.00041 -2.47157 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003366 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-5.760399D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107808 1.366380 0.358081 2 6 0 -2.115678 0.778833 -0.607883 3 6 0 -2.115549 -0.778831 -0.608076 4 6 0 -1.107935 -1.366410 0.358132 5 6 0 -0.785342 -0.705719 1.529234 6 6 0 -0.785170 0.705722 1.529177 7 1 0 -0.318591 -1.245350 2.349401 8 1 0 -0.318280 1.245323 2.349288 9 6 0 2.578882 0.000229 0.173425 10 6 0 0.716648 -0.691858 -0.870924 11 6 0 0.716565 0.691544 -0.871252 12 1 0 2.877875 0.000464 1.225318 13 1 0 3.467300 0.000058 -0.482856 14 8 0 1.780460 1.144092 -0.094420 15 8 0 1.780415 -1.143956 -0.093716 16 1 0 0.388886 -1.346538 -1.666795 17 1 0 0.388468 1.345944 -1.667205 18 1 0 -0.970645 -2.445374 0.305692 19 1 0 -0.970285 2.445305 0.305462 20 1 0 -1.944654 1.171908 -1.619093 21 1 0 -3.112951 1.139763 -0.320874 22 1 0 -1.944034 -1.171638 -1.619311 23 1 0 -3.112879 -1.140004 -0.321579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.559479 1.557664 0.000000 4 C 2.732790 2.559453 1.514626 0.000000 5 C 2.401911 2.922491 2.518509 1.382772 0.000000 6 C 1.382762 2.518456 2.922610 2.401927 1.411441 7 H 3.377774 4.009036 3.491901 2.145431 1.087076 8 H 2.145440 3.491864 4.009161 3.377781 2.167303 9 C 3.936008 4.822402 4.822382 3.936297 3.695211 10 C 3.012547 3.202217 2.845697 2.301021 2.831417 11 C 2.301087 2.845801 3.201895 3.012533 3.157594 12 H 4.301569 5.376064 5.376144 4.301980 3.743023 13 H 4.848260 5.638419 5.638311 4.848429 4.757267 14 O 2.931939 3.946765 4.374970 3.853602 3.555474 15 O 3.853277 4.375046 3.946698 2.931931 3.067430 16 H 3.701371 3.451281 2.777657 2.518173 3.464688 17 H 2.518144 2.777504 3.450583 3.701091 3.975471 18 H 3.814582 3.541361 2.218817 1.088928 2.134898 19 H 1.088926 2.218841 3.541360 3.814563 3.385376 20 H 2.155771 1.098318 2.203802 3.324541 3.844665 21 H 2.129068 1.098725 2.181351 3.280554 3.499495 22 H 3.324288 2.203811 1.098323 2.155755 3.387179 23 H 3.280885 2.181356 1.098723 2.129100 3.005252 6 7 8 9 10 6 C 0.000000 7 H 2.167290 0.000000 8 H 1.087078 2.490673 0.000000 9 C 3.694947 3.831670 3.831212 0.000000 10 C 3.157399 3.427618 3.897885 2.244452 0.000000 11 C 2.831513 3.898168 3.427747 2.244436 1.383402 12 H 3.742676 3.610126 3.609486 1.093561 3.089409 13 H 4.757073 4.889345 4.889002 1.104532 2.862767 14 O 3.067685 4.010949 3.222835 1.420437 2.259507 15 O 3.554901 3.222566 4.010167 1.420589 1.392856 16 H 3.975477 4.079289 4.831847 3.161688 1.081408 17 H 3.464703 4.831963 4.079440 3.161769 2.212330 18 H 3.385369 2.458044 4.268853 4.312495 2.702998 19 H 2.134923 4.268879 2.458107 4.311893 3.751189 20 H 3.387231 4.923024 4.289351 5.004831 3.334053 21 H 3.004936 4.541760 3.866664 5.825790 4.280562 22 H 3.844531 4.289310 4.922860 5.004393 2.805263 23 H 3.500032 3.866947 4.542367 5.825916 3.894597 11 12 13 14 15 11 C 0.000000 12 H 3.089411 0.000000 13 H 2.862787 1.807008 0.000000 14 O 1.392890 2.062501 2.074880 0.000000 15 O 2.259513 2.062514 2.075037 2.288048 0.000000 16 H 2.212248 4.046455 3.562536 3.257619 2.109970 17 H 1.081401 4.046499 3.562765 2.109986 3.257758 18 H 3.751284 4.651768 5.128089 4.540147 3.069454 19 H 2.702924 4.650991 5.127655 3.069146 4.539658 20 H 2.805726 5.720117 5.652744 4.025156 4.643936 21 H 3.894740 6.291161 6.680184 4.898649 5.404813 22 H 3.333140 5.719838 5.652162 4.643249 4.024889 23 H 4.280344 6.291478 6.680157 5.404948 4.898598 16 17 18 19 20 16 H 0.000000 17 H 2.692482 0.000000 18 H 2.635616 4.484820 0.000000 19 H 4.484999 2.635569 4.890679 0.000000 20 H 3.433694 2.340099 4.211677 2.504965 0.000000 21 H 4.500672 3.757000 4.223182 2.586069 1.746803 22 H 2.339949 3.432358 2.505101 4.211320 2.343546 23 H 3.756943 4.500009 2.585852 4.223544 2.897107 21 22 23 21 H 0.000000 22 H 2.897391 0.000000 23 H 2.279766 1.746799 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 1.102749 -1.366364 0.287250 2 6 0 2.082752 -0.779114 -0.707151 3 6 0 2.082700 0.778550 -0.707724 4 6 0 1.103021 1.366426 0.286622 5 6 0 0.813852 0.706042 1.466593 6 6 0 0.813604 -0.705399 1.466890 7 1 0 0.370658 1.245902 2.299578 8 1 0 0.370214 -1.244771 2.300089 9 6 0 -2.587631 -0.000038 0.207248 10 6 0 -0.755835 0.691682 -0.889845 11 6 0 -0.755834 -0.691720 -0.889833 12 1 0 -2.856568 0.000002 1.267224 13 1 0 -3.494366 0.000025 -0.423484 14 8 0 -1.797215 -1.144015 -0.082927 15 8 0 -1.797030 1.144034 -0.082790 16 1 0 -0.450821 1.346147 -1.694883 17 1 0 -0.450557 -1.346335 -1.694640 18 1 0 0.964351 2.445386 0.237844 19 1 0 0.963728 -2.445293 0.238833 20 1 0 1.882999 -1.172426 -1.712987 21 1 0 3.087769 -1.140032 -0.448550 22 1 0 1.882497 1.171119 -1.713766 23 1 0 3.087797 1.139734 -0.449815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534704 0.9990496 0.9274203 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 649.1468551447 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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000179 0.000051 0.000034 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586521 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.000000731 0.000000384 -0.000004004 2 6 -0.000001395 0.000000237 -0.000001467 3 6 0.000001353 0.000003043 -0.000001779 4 6 -0.000005381 -0.000002268 0.000006224 5 6 0.000004950 0.000000799 -0.000004115 6 6 -0.000002093 -0.000000548 0.000000096 7 1 -0.000002837 -0.000000743 0.000000861 8 1 -0.000001777 -0.000000463 -0.000000144 9 6 -0.000002584 -0.000051035 0.000004931 10 6 -0.000008494 0.000000467 -0.000014023 11 6 0.000011523 -0.000005232 0.000012604 12 1 -0.000000685 0.000004821 0.000002662 13 1 0.000001832 -0.000007471 0.000003537 14 8 -0.000026742 0.000032326 -0.000002058 15 8 0.000029732 0.000031502 -0.000001568 16 1 -0.000006567 -0.000003344 0.000005111 17 1 0.000005593 -0.000002942 -0.000002847 18 1 0.000002454 0.000000149 -0.000001699 19 1 -0.000001703 0.000000231 0.000002827 20 1 0.000001468 -0.000000800 -0.000001452 21 1 -0.000000155 -0.000000268 -0.000001708 22 1 0.000000763 0.000000347 -0.000001054 23 1 0.000000015 0.000000806 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051035 RMS 0.000010283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032184 RMS 0.000004157 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03865 0.00038 0.00214 0.00336 0.00520 Eigenvalues --- 0.01345 0.01445 0.01497 0.01609 0.02299 Eigenvalues --- 0.02413 0.02530 0.02752 0.03190 0.03553 Eigenvalues --- 0.03628 0.04080 0.04359 0.04641 0.05096 Eigenvalues --- 0.05190 0.05466 0.06291 0.07200 0.07456 Eigenvalues --- 0.07504 0.07952 0.08524 0.09074 0.09495 Eigenvalues --- 0.09556 0.10249 0.10656 0.10976 0.11806 Eigenvalues --- 0.11868 0.12642 0.14567 0.18599 0.18911 Eigenvalues --- 0.23094 0.25489 0.25812 0.25892 0.28659 Eigenvalues --- 0.29166 0.29885 0.30412 0.31511 0.31871 Eigenvalues --- 0.31916 0.32788 0.33995 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37675 0.38791 0.39179 Eigenvalues --- 0.41540 0.41580 0.43840 Eigenvectors required to have negative eigenvalues: R3 R12 D73 D75 D82 1 -0.56786 -0.55562 -0.17685 0.17349 0.15467 D79 R21 D10 D43 D70 1 -0.15100 0.12222 0.11863 -0.11643 -0.11201 RFO step: Lambda0=1.519200460D-10 Lambda=-3.35766119D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016515 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R3 4.34842 0.00000 0.00000 -0.00026 -0.00026 4.34816 R4 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R5 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R6 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R7 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R8 2.86223 0.00000 0.00000 0.00001 0.00001 2.86223 R9 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61305 R12 4.34830 0.00000 0.00000 0.00025 0.00025 4.34855 R13 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.06653 0.00000 0.00000 0.00001 0.00001 2.06654 R18 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R19 2.68424 0.00003 0.00000 0.00020 0.00020 2.68443 R20 2.68452 -0.00003 0.00000 -0.00018 -0.00018 2.68434 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.63212 0.00001 0.00000 0.00000 0.00000 2.63212 R23 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04355 R24 2.63218 -0.00001 0.00000 -0.00005 -0.00005 2.63213 R25 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 A1 2.10605 0.00000 0.00000 -0.00002 -0.00002 2.10603 A2 1.64395 0.00000 0.00000 0.00006 0.00006 1.64401 A3 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A4 1.69850 0.00000 0.00000 0.00005 0.00005 1.69855 A5 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A6 1.73618 0.00000 0.00000 0.00004 0.00004 1.73622 A7 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A8 1.92275 0.00000 0.00000 0.00001 0.00001 1.92275 A9 1.88594 0.00000 0.00000 0.00000 0.00000 1.88595 A10 1.93667 0.00000 0.00000 0.00000 0.00000 1.93666 A11 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A12 1.83825 0.00000 0.00000 0.00001 0.00001 1.83826 A13 1.96916 0.00000 0.00000 0.00001 0.00001 1.96918 A14 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A15 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A16 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A17 1.88599 0.00000 0.00000 0.00000 0.00000 1.88599 A18 1.83824 0.00000 0.00000 0.00000 0.00000 1.83823 A19 2.10611 0.00000 0.00000 0.00000 0.00000 2.10611 A20 1.64391 0.00000 0.00000 -0.00007 -0.00007 1.64385 A21 2.02366 0.00000 0.00000 0.00002 0.00002 2.02368 A22 1.69846 0.00000 0.00000 0.00000 0.00000 1.69845 A23 2.07693 0.00000 0.00000 0.00003 0.00003 2.07696 A24 1.73633 0.00000 0.00000 -0.00005 -0.00005 1.73628 A25 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 A26 2.09666 0.00000 0.00000 0.00001 0.00001 2.09667 A27 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A28 2.06893 0.00000 0.00000 -0.00001 -0.00001 2.06892 A29 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A30 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A31 1.93009 0.00000 0.00000 -0.00004 -0.00004 1.93006 A32 1.91229 0.00000 0.00000 -0.00011 -0.00011 1.91218 A33 1.91212 0.00000 0.00000 0.00010 0.00010 1.91222 A34 1.91793 0.00001 0.00000 0.00003 0.00003 1.91796 A35 1.91796 -0.00001 0.00000 -0.00002 -0.00002 1.91794 A36 1.87256 0.00000 0.00000 0.00003 0.00003 1.87260 A37 1.86840 0.00000 0.00000 -0.00007 -0.00007 1.86833 A38 1.78483 0.00000 0.00000 0.00007 0.00007 1.78490 A39 1.54609 0.00000 0.00000 -0.00015 -0.00015 1.54594 A40 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90154 A41 2.22082 0.00000 0.00000 0.00012 0.00012 2.22094 A42 2.03268 0.00000 0.00000 -0.00003 -0.00003 2.03266 A43 1.86836 0.00000 0.00000 0.00007 0.00007 1.86842 A44 1.78476 0.00000 0.00000 0.00003 0.00003 1.78479 A45 1.54600 0.00000 0.00000 0.00010 0.00010 1.54610 A46 1.90151 0.00000 0.00000 0.00004 0.00004 1.90156 A47 2.22098 0.00000 0.00000 -0.00013 -0.00013 2.22085 A48 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A49 1.84716 -0.00001 0.00000 0.00000 0.00000 1.84716 A50 1.84707 0.00001 0.00000 0.00013 0.00013 1.84719 D1 -0.55072 0.00000 0.00000 -0.00003 -0.00003 -0.55075 D2 -2.72568 0.00000 0.00000 -0.00002 -0.00002 -2.72570 D3 1.55784 0.00000 0.00000 -0.00004 -0.00004 1.55780 D4 1.21319 0.00000 0.00000 0.00006 0.00006 1.21326 D5 -0.96177 0.00000 0.00000 0.00007 0.00007 -0.96170 D6 -2.96143 0.00000 0.00000 0.00005 0.00005 -2.96138 D7 3.00503 0.00000 0.00000 0.00014 0.00014 3.00517 D8 0.83006 0.00000 0.00000 0.00014 0.00014 0.83021 D9 -1.16960 0.00000 0.00000 0.00013 0.00013 -1.16947 D10 0.58090 0.00000 0.00000 0.00014 0.00014 0.58104 D11 -2.81020 0.00000 0.00000 0.00008 0.00008 -2.81012 D12 -1.15242 0.00000 0.00000 0.00004 0.00004 -1.15238 D13 1.73966 0.00000 0.00000 -0.00001 -0.00001 1.73965 D14 -2.98724 0.00000 0.00000 -0.00003 -0.00003 -2.98726 D15 -0.09516 0.00000 0.00000 -0.00008 -0.00008 -0.09524 D16 -1.12729 0.00000 0.00000 0.00016 0.00016 -1.12713 D17 -3.12516 0.00000 0.00000 0.00007 0.00007 -3.12509 D18 1.11959 0.00000 0.00000 0.00008 0.00008 1.11967 D19 0.99626 0.00000 0.00000 0.00016 0.00016 0.99642 D20 -1.00161 0.00000 0.00000 0.00007 0.00007 -1.00154 D21 -3.04004 0.00000 0.00000 0.00008 0.00008 -3.03997 D22 3.11042 0.00000 0.00000 0.00015 0.00015 3.11057 D23 1.11256 0.00000 0.00000 0.00006 0.00006 1.11261 D24 -0.92587 0.00000 0.00000 0.00006 0.00006 -0.92581 D25 0.00038 0.00000 0.00000 -0.00004 -0.00004 0.00034 D26 -2.16692 0.00000 0.00000 -0.00005 -0.00005 -2.16696 D27 2.09772 0.00000 0.00000 -0.00004 -0.00004 2.09768 D28 2.16771 0.00000 0.00000 -0.00004 -0.00004 2.16767 D29 0.00042 0.00000 0.00000 -0.00005 -0.00005 0.00037 D30 -2.01813 0.00000 0.00000 -0.00004 -0.00004 -2.01817 D31 -2.09692 0.00000 0.00000 -0.00003 -0.00003 -2.09695 D32 2.01897 0.00000 0.00000 -0.00004 -0.00004 2.01893 D33 0.00042 0.00000 0.00000 -0.00003 -0.00003 0.00039 D34 0.55019 0.00000 0.00000 0.00002 0.00002 0.55021 D35 -1.21366 0.00000 0.00000 0.00006 0.00006 -1.21360 D36 -3.00563 0.00000 0.00000 0.00014 0.00014 -3.00549 D37 2.72513 0.00000 0.00000 0.00002 0.00002 2.72516 D38 0.96128 0.00000 0.00000 0.00006 0.00006 0.96135 D39 -0.83069 0.00000 0.00000 0.00015 0.00015 -0.83055 D40 -1.55839 0.00000 0.00000 0.00002 0.00002 -1.55837 D41 2.96095 0.00000 0.00000 0.00006 0.00006 2.96101 D42 1.16897 0.00000 0.00000 0.00014 0.00014 1.16911 D43 -0.58098 0.00000 0.00000 0.00009 0.00009 -0.58089 D44 2.81029 0.00000 0.00000 -0.00005 -0.00005 2.81024 D45 1.15229 0.00000 0.00000 0.00001 0.00001 1.15230 D46 -1.73963 0.00000 0.00000 -0.00013 -0.00013 -1.73976 D47 2.98724 0.00000 0.00000 -0.00004 -0.00004 2.98720 D48 0.09532 0.00000 0.00000 -0.00018 -0.00018 0.09514 D49 1.12683 0.00000 0.00000 0.00017 0.00017 1.12699 D50 3.12479 0.00000 0.00000 0.00016 0.00016 3.12495 D51 -1.11993 0.00000 0.00000 0.00010 0.00010 -1.11982 D52 -0.99677 0.00000 0.00000 0.00018 0.00018 -0.99659 D53 1.00119 0.00000 0.00000 0.00017 0.00017 1.00136 D54 3.03966 0.00000 0.00000 0.00012 0.00012 3.03978 D55 -3.11091 0.00000 0.00000 0.00016 0.00016 -3.11074 D56 -1.11295 0.00000 0.00000 0.00016 0.00016 -1.11279 D57 0.92552 0.00000 0.00000 0.00010 0.00010 0.92563 D58 0.00018 0.00000 0.00000 -0.00016 -0.00016 0.00002 D59 -2.89285 0.00000 0.00000 -0.00011 -0.00011 -2.89295 D60 2.89304 0.00000 0.00000 -0.00002 -0.00002 2.89302 D61 0.00001 0.00000 0.00000 0.00003 0.00003 0.00005 D62 -2.37668 0.00000 0.00000 0.00040 0.00040 -2.37628 D63 1.78251 0.00000 0.00000 0.00050 0.00050 1.78301 D64 -0.30216 0.00000 0.00000 0.00048 0.00048 -0.30167 D65 2.37688 0.00000 0.00000 -0.00061 -0.00061 2.37627 D66 -1.78239 -0.00001 0.00000 -0.00061 -0.00061 -1.78299 D67 0.30226 0.00000 0.00000 -0.00056 -0.00056 0.30170 D68 0.00030 0.00000 0.00000 -0.00019 -0.00019 0.00010 D69 1.91812 0.00000 0.00000 -0.00010 -0.00010 1.91802 D70 -1.77251 0.00000 0.00000 -0.00032 -0.00032 -1.77283 D71 -1.91764 0.00000 0.00000 -0.00024 -0.00024 -1.91788 D72 0.00018 0.00000 0.00000 -0.00015 -0.00015 0.00003 D73 2.59273 0.00000 0.00000 -0.00037 -0.00037 2.59237 D74 1.77318 0.00000 0.00000 -0.00039 -0.00039 1.77279 D75 -2.59218 0.00000 0.00000 -0.00030 -0.00030 -2.59248 D76 0.00038 0.00000 0.00000 -0.00052 -0.00052 -0.00014 D77 -2.16127 0.00000 0.00000 0.00047 0.00047 -2.16081 D78 -0.18777 0.00000 0.00000 0.00042 0.00042 -0.18735 D79 2.47107 0.00000 0.00000 0.00061 0.00061 2.47167 D80 2.16092 0.00000 0.00000 -0.00011 -0.00011 2.16080 D81 0.18751 0.00000 0.00000 -0.00022 -0.00022 0.18729 D82 -2.47157 0.00000 0.00000 0.00001 0.00001 -2.47156 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.671217D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,11) 2.3011 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5577 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0983 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,10) 2.301 -DE/DX = 0.0 ! ! R13 R(4,18) 1.0889 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0871 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0871 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0936 -DE/DX = 0.0 ! ! R18 R(9,13) 1.1045 -DE/DX = 0.0 ! ! R19 R(9,14) 1.4204 -DE/DX = 0.0 ! ! R20 R(9,15) 1.4206 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3834 -DE/DX = 0.0 ! ! R22 R(10,15) 1.3929 -DE/DX = 0.0 ! ! R23 R(10,16) 1.0814 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3929 -DE/DX = 0.0 ! ! R25 R(11,17) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6675 -DE/DX = 0.0 ! ! A2 A(2,1,11) 94.1915 -DE/DX = 0.0 ! ! A3 A(2,1,19) 115.9491 -DE/DX = 0.0 ! ! A4 A(6,1,11) 97.3166 -DE/DX = 0.0 ! ! A5 A(6,1,19) 119.0027 -DE/DX = 0.0 ! ! A6 A(11,1,19) 99.4758 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8263 -DE/DX = 0.0 ! ! A8 A(1,2,20) 110.1653 -DE/DX = 0.0 ! ! A9 A(1,2,21) 108.0566 -DE/DX = 0.0 ! ! A10 A(3,2,20) 110.9628 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.1842 -DE/DX = 0.0 ! ! A12 A(20,2,21) 105.3238 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8247 -DE/DX = 0.0 ! ! A14 A(2,3,22) 110.9633 -DE/DX = 0.0 ! ! A15 A(2,3,23) 109.1846 -DE/DX = 0.0 ! ! A16 A(4,3,22) 110.1639 -DE/DX = 0.0 ! ! A17 A(4,3,23) 108.0593 -DE/DX = 0.0 ! ! A18 A(22,3,23) 105.3232 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.6712 -DE/DX = 0.0 ! ! A20 A(3,4,10) 94.1893 -DE/DX = 0.0 ! ! A21 A(3,4,18) 115.9471 -DE/DX = 0.0 ! ! A22 A(5,4,10) 97.3144 -DE/DX = 0.0 ! ! A23 A(5,4,18) 118.9995 -DE/DX = 0.0 ! ! A24 A(10,4,18) 99.4842 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.5416 -DE/DX = 0.0 ! ! A26 A(4,5,7) 120.13 -DE/DX = 0.0 ! ! A27 A(6,5,7) 119.7611 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.541 -DE/DX = 0.0 ! ! A29 A(1,6,8) 120.1316 -DE/DX = 0.0 ! ! A30 A(5,6,8) 119.7621 -DE/DX = 0.0 ! ! A31 A(12,9,13) 110.5861 -DE/DX = 0.0 ! ! A32 A(12,9,14) 109.5659 -DE/DX = 0.0 ! ! A33 A(12,9,15) 109.5563 -DE/DX = 0.0 ! ! A34 A(13,9,14) 109.8891 -DE/DX = 0.0 ! ! A35 A(13,9,15) 109.8912 -DE/DX = 0.0 ! ! A36 A(14,9,15) 107.2901 -DE/DX = 0.0 ! ! A37 A(4,10,11) 107.0516 -DE/DX = 0.0 ! ! A38 A(4,10,15) 102.263 -DE/DX = 0.0 ! ! A39 A(4,10,16) 88.5844 -DE/DX = 0.0 ! ! A40 A(11,10,15) 108.9511 -DE/DX = 0.0 ! ! A41 A(11,10,16) 127.2434 -DE/DX = 0.0 ! ! A42 A(15,10,16) 116.4642 -DE/DX = 0.0 ! ! A43 A(1,11,10) 107.049 -DE/DX = 0.0 ! ! A44 A(1,11,14) 102.2591 -DE/DX = 0.0 ! ! A45 A(1,11,17) 88.5794 -DE/DX = 0.0 ! ! A46 A(10,11,14) 108.9487 -DE/DX = 0.0 ! ! A47 A(10,11,17) 127.2529 -DE/DX = 0.0 ! ! A48 A(14,11,17) 116.4634 -DE/DX = 0.0 ! ! A49 A(9,14,11) 105.8344 -DE/DX = 0.0 ! ! A50 A(9,15,10) 105.8292 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -31.5537 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -156.1701 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) 89.2577 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 69.5108 -DE/DX = 0.0 ! ! D5 D(11,1,2,20) -55.1055 -DE/DX = 0.0 ! ! D6 D(11,1,2,21) -169.6777 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 172.1755 -DE/DX = 0.0 ! ! D8 D(19,1,2,20) 47.5591 -DE/DX = 0.0 ! ! D9 D(19,1,2,21) -67.0131 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.2832 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -161.0128 -DE/DX = 0.0 ! ! D12 D(11,1,6,5) -66.0288 -DE/DX = 0.0 ! ! D13 D(11,1,6,8) 99.6752 -DE/DX = 0.0 ! ! D14 D(19,1,6,5) -171.156 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) -5.452 -DE/DX = 0.0 ! ! D16 D(2,1,11,10) -64.589 -DE/DX = 0.0 ! ! D17 D(2,1,11,14) -179.0584 -DE/DX = 0.0 ! ! D18 D(2,1,11,17) 64.148 -DE/DX = 0.0 ! ! D19 D(6,1,11,10) 57.0813 -DE/DX = 0.0 ! ! D20 D(6,1,11,14) -57.3881 -DE/DX = 0.0 ! ! D21 D(6,1,11,17) -174.1816 -DE/DX = 0.0 ! ! D22 D(19,1,11,10) 178.2142 -DE/DX = 0.0 ! ! D23 D(19,1,11,14) 63.7448 -DE/DX = 0.0 ! ! D24 D(19,1,11,17) -53.0487 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0215 -DE/DX = 0.0 ! ! D26 D(1,2,3,22) -124.1553 -DE/DX = 0.0 ! ! D27 D(1,2,3,23) 120.1904 -DE/DX = 0.0 ! ! D28 D(20,2,3,4) 124.2009 -DE/DX = 0.0 ! ! D29 D(20,2,3,22) 0.0241 -DE/DX = 0.0 ! ! D30 D(20,2,3,23) -115.6302 -DE/DX = 0.0 ! ! D31 D(21,2,3,4) -120.1447 -DE/DX = 0.0 ! ! D32 D(21,2,3,22) 115.6785 -DE/DX = 0.0 ! ! D33 D(21,2,3,23) 0.0242 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 31.5238 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -69.5375 -DE/DX = 0.0 ! ! D36 D(2,3,4,18) -172.2101 -DE/DX = 0.0 ! ! D37 D(22,3,4,5) 156.1386 -DE/DX = 0.0 ! ! D38 D(22,3,4,10) 55.0774 -DE/DX = 0.0 ! ! D39 D(22,3,4,18) -47.5953 -DE/DX = 0.0 ! ! D40 D(23,3,4,5) -89.2891 -DE/DX = 0.0 ! ! D41 D(23,3,4,10) 169.6497 -DE/DX = 0.0 ! ! D42 D(23,3,4,18) 66.977 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -33.2874 -DE/DX = 0.0 ! ! D44 D(3,4,5,7) 161.0179 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 66.0214 -DE/DX = 0.0 ! ! D46 D(10,4,5,7) -99.6732 -DE/DX = 0.0 ! ! D47 D(18,4,5,6) 171.1562 -DE/DX = 0.0 ! ! D48 D(18,4,5,7) 5.4615 -DE/DX = 0.0 ! ! D49 D(3,4,10,11) 64.5624 -DE/DX = 0.0 ! ! D50 D(3,4,10,15) 179.0372 -DE/DX = 0.0 ! ! D51 D(3,4,10,16) -64.167 -DE/DX = 0.0 ! ! D52 D(5,4,10,11) -57.111 -DE/DX = 0.0 ! ! D53 D(5,4,10,15) 57.3638 -DE/DX = 0.0 ! ! D54 D(5,4,10,16) 174.1596 -DE/DX = 0.0 ! ! D55 D(18,4,10,11) -178.2419 -DE/DX = 0.0 ! ! D56 D(18,4,10,15) -63.7672 -DE/DX = 0.0 ! ! D57 D(18,4,10,16) 53.0286 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0101 -DE/DX = 0.0 ! ! D59 D(4,5,6,8) -165.748 -DE/DX = 0.0 ! ! D60 D(7,5,6,1) 165.7589 -DE/DX = 0.0 ! ! D61 D(7,5,6,8) 0.0008 -DE/DX = 0.0 ! ! D62 D(12,9,14,11) -136.1736 -DE/DX = 0.0 ! ! D63 D(13,9,14,11) 102.1303 -DE/DX = 0.0 ! ! D64 D(15,9,14,11) -17.3123 -DE/DX = 0.0 ! ! D65 D(12,9,15,10) 136.1854 -DE/DX = 0.0 ! ! D66 D(13,9,15,10) -102.1233 -DE/DX = 0.0 ! ! D67 D(14,9,15,10) 17.318 -DE/DX = 0.0 ! ! D68 D(4,10,11,1) 0.0171 -DE/DX = 0.0 ! ! D69 D(4,10,11,14) 109.9003 -DE/DX = 0.0 ! ! D70 D(4,10,11,17) -101.5573 -DE/DX = 0.0 ! ! D71 D(15,10,11,1) -109.8729 -DE/DX = 0.0 ! ! D72 D(15,10,11,14) 0.0103 -DE/DX = 0.0 ! ! D73 D(15,10,11,17) 148.5527 -DE/DX = 0.0 ! ! D74 D(16,10,11,1) 101.596 -DE/DX = 0.0 ! ! D75 D(16,10,11,14) -148.5208 -DE/DX = 0.0 ! ! D76 D(16,10,11,17) 0.0216 -DE/DX = 0.0 ! ! D77 D(4,10,15,9) -123.8318 -DE/DX = 0.0 ! ! D78 D(11,10,15,9) -10.7583 -DE/DX = 0.0 ! ! D79 D(16,10,15,9) 141.5818 -DE/DX = 0.0 ! ! D80 D(1,11,14,9) 123.8114 -DE/DX = 0.0 ! ! D81 D(10,11,14,9) 10.7435 -DE/DX = 0.0 ! ! D82 D(17,11,14,9) -141.6103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107808 1.366380 0.358081 2 6 0 -2.115678 0.778833 -0.607883 3 6 0 -2.115549 -0.778831 -0.608076 4 6 0 -1.107935 -1.366410 0.358132 5 6 0 -0.785342 -0.705719 1.529234 6 6 0 -0.785170 0.705722 1.529177 7 1 0 -0.318591 -1.245350 2.349401 8 1 0 -0.318280 1.245323 2.349288 9 6 0 2.578882 0.000229 0.173425 10 6 0 0.716648 -0.691858 -0.870924 11 6 0 0.716565 0.691544 -0.871252 12 1 0 2.877875 0.000464 1.225318 13 1 0 3.467300 0.000058 -0.482856 14 8 0 1.780460 1.144092 -0.094420 15 8 0 1.780415 -1.143956 -0.093716 16 1 0 0.388886 -1.346538 -1.666795 17 1 0 0.388468 1.345944 -1.667205 18 1 0 -0.970645 -2.445374 0.305692 19 1 0 -0.970285 2.445305 0.305462 20 1 0 -1.944654 1.171908 -1.619093 21 1 0 -3.112951 1.139763 -0.320874 22 1 0 -1.944034 -1.171638 -1.619311 23 1 0 -3.112879 -1.140004 -0.321579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.559479 1.557664 0.000000 4 C 2.732790 2.559453 1.514626 0.000000 5 C 2.401911 2.922491 2.518509 1.382772 0.000000 6 C 1.382762 2.518456 2.922610 2.401927 1.411441 7 H 3.377774 4.009036 3.491901 2.145431 1.087076 8 H 2.145440 3.491864 4.009161 3.377781 2.167303 9 C 3.936008 4.822402 4.822382 3.936297 3.695211 10 C 3.012547 3.202217 2.845697 2.301021 2.831417 11 C 2.301087 2.845801 3.201895 3.012533 3.157594 12 H 4.301569 5.376064 5.376144 4.301980 3.743023 13 H 4.848260 5.638419 5.638311 4.848429 4.757267 14 O 2.931939 3.946765 4.374970 3.853602 3.555474 15 O 3.853277 4.375046 3.946698 2.931931 3.067430 16 H 3.701371 3.451281 2.777657 2.518173 3.464688 17 H 2.518144 2.777504 3.450583 3.701091 3.975471 18 H 3.814582 3.541361 2.218817 1.088928 2.134898 19 H 1.088926 2.218841 3.541360 3.814563 3.385376 20 H 2.155771 1.098318 2.203802 3.324541 3.844665 21 H 2.129068 1.098725 2.181351 3.280554 3.499495 22 H 3.324288 2.203811 1.098323 2.155755 3.387179 23 H 3.280885 2.181356 1.098723 2.129100 3.005252 6 7 8 9 10 6 C 0.000000 7 H 2.167290 0.000000 8 H 1.087078 2.490673 0.000000 9 C 3.694947 3.831670 3.831212 0.000000 10 C 3.157399 3.427618 3.897885 2.244452 0.000000 11 C 2.831513 3.898168 3.427747 2.244436 1.383402 12 H 3.742676 3.610126 3.609486 1.093561 3.089409 13 H 4.757073 4.889345 4.889002 1.104532 2.862767 14 O 3.067685 4.010949 3.222835 1.420437 2.259507 15 O 3.554901 3.222566 4.010167 1.420589 1.392856 16 H 3.975477 4.079289 4.831847 3.161688 1.081408 17 H 3.464703 4.831963 4.079440 3.161769 2.212330 18 H 3.385369 2.458044 4.268853 4.312495 2.702998 19 H 2.134923 4.268879 2.458107 4.311893 3.751189 20 H 3.387231 4.923024 4.289351 5.004831 3.334053 21 H 3.004936 4.541760 3.866664 5.825790 4.280562 22 H 3.844531 4.289310 4.922860 5.004393 2.805263 23 H 3.500032 3.866947 4.542367 5.825916 3.894597 11 12 13 14 15 11 C 0.000000 12 H 3.089411 0.000000 13 H 2.862787 1.807008 0.000000 14 O 1.392890 2.062501 2.074880 0.000000 15 O 2.259513 2.062514 2.075037 2.288048 0.000000 16 H 2.212248 4.046455 3.562536 3.257619 2.109970 17 H 1.081401 4.046499 3.562765 2.109986 3.257758 18 H 3.751284 4.651768 5.128089 4.540147 3.069454 19 H 2.702924 4.650991 5.127655 3.069146 4.539658 20 H 2.805726 5.720117 5.652744 4.025156 4.643936 21 H 3.894740 6.291161 6.680184 4.898649 5.404813 22 H 3.333140 5.719838 5.652162 4.643249 4.024889 23 H 4.280344 6.291478 6.680157 5.404948 4.898598 16 17 18 19 20 16 H 0.000000 17 H 2.692482 0.000000 18 H 2.635616 4.484820 0.000000 19 H 4.484999 2.635569 4.890679 0.000000 20 H 3.433694 2.340099 4.211677 2.504965 0.000000 21 H 4.500672 3.757000 4.223182 2.586069 1.746803 22 H 2.339949 3.432358 2.505101 4.211320 2.343546 23 H 3.756943 4.500009 2.585852 4.223544 2.897107 21 22 23 21 H 0.000000 22 H 2.897391 0.000000 23 H 2.279766 1.746799 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 1.102749 -1.366364 0.287250 2 6 0 2.082752 -0.779114 -0.707151 3 6 0 2.082700 0.778550 -0.707724 4 6 0 1.103021 1.366426 0.286622 5 6 0 0.813852 0.706042 1.466593 6 6 0 0.813604 -0.705399 1.466890 7 1 0 0.370658 1.245902 2.299578 8 1 0 0.370214 -1.244771 2.300089 9 6 0 -2.587631 -0.000038 0.207248 10 6 0 -0.755835 0.691682 -0.889845 11 6 0 -0.755834 -0.691720 -0.889833 12 1 0 -2.856568 0.000002 1.267224 13 1 0 -3.494366 0.000025 -0.423484 14 8 0 -1.797215 -1.144015 -0.082927 15 8 0 -1.797030 1.144034 -0.082790 16 1 0 -0.450821 1.346147 -1.694883 17 1 0 -0.450557 -1.346335 -1.694640 18 1 0 0.964351 2.445386 0.237844 19 1 0 0.963728 -2.445293 0.238833 20 1 0 1.882999 -1.172426 -1.712987 21 1 0 3.087769 -1.140032 -0.448550 22 1 0 1.882497 1.171119 -1.713766 23 1 0 3.087797 1.139734 -0.449815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534704 0.9990496 0.9274203 ********************************************************************** 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 -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35122 -0.34582 Alpha occ. eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19649 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14569 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53412 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74705 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81300 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84784 0.84911 0.85915 0.86661 0.88233 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98559 1.01132 Alpha virt. eigenvalues -- 1.05344 1.07618 1.12037 1.12970 1.14031 Alpha virt. eigenvalues -- 1.14814 1.19960 1.20299 1.25153 1.28997 Alpha virt. eigenvalues -- 1.31428 1.32935 1.39989 1.41501 1.44138 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56397 1.58413 Alpha virt. eigenvalues -- 1.62898 1.64407 1.67976 1.73246 1.74683 Alpha virt. eigenvalues -- 1.75979 1.79221 1.85799 1.87086 1.89385 Alpha virt. eigenvalues -- 1.89862 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01322 2.01547 2.02323 2.05933 2.07783 Alpha virt. eigenvalues -- 2.09879 2.11355 2.18114 2.18363 2.23787 Alpha virt. eigenvalues -- 2.26190 2.27833 2.27965 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44861 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55034 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70153 2.75480 Alpha virt. eigenvalues -- 2.76751 2.80347 2.88871 2.89681 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01179 4.12437 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28839 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16814 -19.16814 -10.28601 -10.23737 -10.23677 1 1 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 2 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 3 2PX -0.00004 -0.00002 -0.00004 0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 5 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 6 3S 0.00103 0.00010 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0.00000 0.00000 0.00000 -0.00047 0.00000 169 4YY 0.00000 0.00000 0.00000 -0.01246 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00755 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00002 -0.00001 -0.00014 -0.00231 0.00014 175 2S -0.00014 -0.00015 -0.00395 -0.01050 0.00253 176 17 H 1S 0.00000 0.00000 0.00000 0.00001 0.00002 177 2S 0.00009 0.00014 -0.00001 -0.00002 0.00085 178 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 179 2S 0.00000 0.00004 0.00000 0.00036 0.00001 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00000 0.00000 0.00005 0.00014 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 166 167 168 169 170 166 3PY 0.27452 167 3PZ 0.00000 0.33561 168 4XX 0.00000 0.00000 0.00074 169 4YY 0.00000 0.00000 -0.00009 0.00293 170 4ZZ 0.00000 0.00000 0.00001 -0.00010 0.00115 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00014 -0.00334 0.00002 0.00000 0.00005 175 2S -0.00045 -0.01532 0.00006 0.00015 0.00026 176 17 H 1S 0.00003 0.00001 0.00000 0.00000 0.00000 177 2S 0.00113 -0.00016 0.00000 0.00002 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00025 0.00003 -0.00001 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00000 0.00000 0.00000 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4XY 0.00154 172 4XZ 0.00000 0.00055 173 4YZ 0.00000 0.00000 0.00156 174 16 H 1S 0.00001 0.00005 0.00001 0.21512 175 2S 0.00002 0.00006 0.00004 0.10466 0.14254 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 177 2S 0.00000 0.00000 0.00000 -0.00011 -0.00002 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00007 179 2S 0.00000 0.00000 0.00000 -0.00013 0.00021 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 183 2S 0.00000 0.00000 0.00000 -0.00001 -0.00048 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00081 187 2S 0.00000 0.00000 0.00000 0.00064 0.00647 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00027 176 177 178 179 180 176 17 H 1S 0.21512 177 2S 0.10465 0.14253 178 18 H 1S 0.00000 0.00000 0.21689 179 2S 0.00000 -0.00004 0.11507 0.16312 180 19 H 1S 0.00000 -0.00007 0.00000 0.00000 0.21689 181 2S -0.00013 0.00021 0.00000 0.00000 0.11507 182 20 H 1S 0.00000 0.00081 0.00000 0.00000 -0.00001 183 2S 0.00064 0.00646 0.00000 -0.00016 -0.00039 184 21 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00027 0.00000 -0.00010 -0.00016 186 22 H 1S 0.00000 -0.00002 -0.00001 -0.00029 0.00000 187 2S -0.00001 -0.00048 -0.00039 -0.00053 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00011 0.00000 189 2S 0.00000 0.00001 -0.00016 -0.00027 0.00000 181 182 183 184 185 181 2S 0.16312 182 20 H 1S -0.00029 0.21677 183 2S -0.00053 0.11803 0.17239 184 21 H 1S -0.00010 -0.00052 -0.00875 0.21519 185 2S -0.00027 -0.00805 -0.02613 0.11332 0.15964 186 22 H 1S 0.00000 -0.00004 -0.00166 0.00000 0.00037 187 2S -0.00016 -0.00166 -0.00812 0.00043 0.00391 188 23 H 1S 0.00000 0.00000 0.00043 -0.00005 -0.00190 189 2S -0.00010 0.00037 0.00391 -0.00190 -0.00682 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.11803 0.17241 188 23 H 1S -0.00052 -0.00875 0.21519 189 2S -0.00805 -0.02613 0.11332 0.15964 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60227 4 2PY 0.72575 5 2PZ 0.69715 6 3S 0.58678 7 3PX 0.33969 8 3PY 0.24543 9 3PZ 0.24619 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99218 17 2S 0.68146 18 2PX 0.70886 19 2PY 0.68425 20 2PZ 0.71024 21 3S 0.58577 22 3PX 0.31162 23 3PY 0.27243 24 3PZ 0.30474 25 4XX 0.00442 26 4YY -0.00230 27 4ZZ 0.00462 28 4XY 0.00713 29 4XZ 0.00536 30 4YZ 0.00752 31 3 C 1S 1.99218 32 2S 0.68146 33 2PX 0.70887 34 2PY 0.68424 35 2PZ 0.71024 36 3S 0.58576 37 3PX 0.31162 38 3PY 0.27241 39 3PZ 0.30476 40 4XX 0.00442 41 4YY -0.00230 42 4ZZ 0.00462 43 4XY 0.00714 44 4XZ 0.00535 45 4YZ 0.00751 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60223 49 2PY 0.72573 50 2PZ 0.69721 51 3S 0.58678 52 3PX 0.33975 53 3PY 0.24542 54 3PZ 0.24614 55 4XX -0.01607 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 C 1S 1.99196 62 2S 0.70788 63 2PX 0.60695 64 2PY 0.74878 65 2PZ 0.72130 66 3S 0.49774 67 3PX 0.40281 68 3PY 0.20003 69 3PZ 0.21531 70 4XX -0.01975 71 4YY 0.00166 72 4ZZ 0.00312 73 4XY 0.00646 74 4XZ 0.00532 75 4YZ 0.01200 76 6 C 1S 1.99196 77 2S 0.70788 78 2PX 0.60696 79 2PY 0.74878 80 2PZ 0.72128 81 3S 0.49775 82 3PX 0.40280 83 3PY 0.20001 84 3PZ 0.21535 85 4XX -0.01974 86 4YY 0.00166 87 4ZZ 0.00313 88 4XY 0.00646 89 4XZ 0.00532 90 4YZ 0.01200 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53326 94 2S 0.34344 95 9 C 1S 1.99194 96 2S 0.71162 97 2PX 0.67626 98 2PY 0.53365 99 2PZ 0.77487 100 3S 0.44897 101 3PX 0.18874 102 3PY 0.10123 103 3PZ 0.28850 104 4XX 0.00760 105 4YY 0.00403 106 4ZZ 0.01050 107 4XY 0.02514 108 4XZ 0.01635 109 4YZ 0.01270 110 10 C 1S 1.99220 111 2S 0.70367 112 2PX 0.60646 113 2PY 0.75456 114 2PZ 0.64391 115 3S 0.48908 116 3PX 0.27380 117 3PY 0.17608 118 3PZ 0.24771 119 4XX -0.00674 120 4YY 0.00491 121 4ZZ -0.00146 122 4XY 0.01211 123 4XZ 0.01183 124 4YZ 0.01347 125 11 C 1S 1.99220 126 2S 0.70368 127 2PX 0.60645 128 2PY 0.75458 129 2PZ 0.64389 130 3S 0.48908 131 3PX 0.27376 132 3PY 0.17606 133 3PZ 0.24779 134 4XX -0.00674 135 4YY 0.00492 136 4ZZ -0.00147 137 4XY 0.01211 138 4XZ 0.01183 139 4YZ 0.01347 140 12 H 1S 0.54104 141 2S 0.30637 142 13 H 1S 0.54065 143 2S 0.33336 144 14 O 1S 1.99235 145 2S 0.89848 146 2PX 0.90459 147 2PY 0.96627 148 2PZ 1.04405 149 3S 1.01129 150 3PX 0.48628 151 3PY 0.56108 152 3PZ 0.60069 153 4XX 0.00299 154 4YY -0.00142 155 4ZZ -0.00756 156 4XY 0.00877 157 4XZ 0.00463 158 4YZ 0.00583 159 15 O 1S 1.99235 160 2S 0.89849 161 2PX 0.90458 162 2PY 0.96625 163 2PZ 1.04401 164 3S 1.01134 165 3PX 0.48631 166 3PY 0.56112 167 3PZ 0.60066 168 4XX 0.00298 169 4YY -0.00142 170 4ZZ -0.00756 171 4XY 0.00877 172 4XZ 0.00463 173 4YZ 0.00583 174 16 H 1S 0.52886 175 2S 0.31108 176 17 H 1S 0.52886 177 2S 0.31107 178 18 H 1S 0.53316 179 2S 0.34211 180 19 H 1S 0.53316 181 2S 0.34211 182 20 H 1S 0.53342 183 2S 0.33923 184 21 H 1S 0.52925 185 2S 0.32172 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996744 0.371239 -0.035086 -0.023076 -0.040454 0.567570 2 C 0.371239 5.075067 0.329147 -0.035094 -0.030112 -0.024797 3 C -0.035086 0.329147 5.075081 0.371246 -0.024795 -0.030121 4 C -0.023076 -0.035094 0.371246 4.996727 0.567572 -0.040450 5 C -0.040454 -0.030112 -0.024795 0.567572 4.863712 0.513830 6 C 0.567570 -0.024797 -0.030121 -0.040450 0.513830 4.863729 7 H 0.005863 -0.000116 0.005622 -0.049072 0.366952 -0.050067 8 H -0.049076 0.005622 -0.000116 0.005862 -0.050068 0.366955 9 C 0.001062 0.000003 0.000003 0.001062 0.002093 0.002094 10 C -0.005095 -0.008674 -0.016331 0.108675 -0.014285 -0.027136 11 C 0.108656 -0.016329 -0.008676 -0.005096 -0.027137 -0.014272 12 H 0.000222 -0.000003 -0.000003 0.000222 -0.000026 -0.000026 13 H -0.000104 0.000003 0.000003 -0.000104 0.000173 0.000173 14 O -0.020441 0.000367 0.000171 -0.000062 0.002493 0.001621 15 O -0.000064 0.000172 0.000367 -0.020444 0.001626 0.002497 16 H 0.001566 0.000178 -0.002069 -0.025388 -0.000241 0.001156 17 H -0.025382 -0.002063 0.000177 0.001566 0.001155 -0.000241 18 H 0.000197 0.005215 -0.053193 0.361728 -0.038390 0.007059 19 H 0.361729 -0.053191 0.005215 0.000197 0.007059 -0.038391 20 H -0.037702 0.356917 -0.028745 0.001631 0.000899 0.003490 21 H -0.034295 0.368646 -0.035155 0.002203 0.001828 -0.005809 22 H 0.001627 -0.028743 0.356904 -0.037714 0.003488 0.000900 23 H 0.002207 -0.035151 0.368642 -0.034286 -0.005803 0.001826 7 8 9 10 11 12 1 C 0.005863 -0.049076 0.001062 -0.005095 0.108656 0.000222 2 C -0.000116 0.005622 0.000003 -0.008674 -0.016329 -0.000003 3 C 0.005622 -0.000116 0.000003 -0.016331 -0.008676 -0.000003 4 C -0.049072 0.005862 0.001062 0.108675 -0.005096 0.000222 5 C 0.366952 -0.050068 0.002093 -0.014285 -0.027137 -0.000026 6 C -0.050067 0.366955 0.002094 -0.027136 -0.014272 -0.000026 7 H 0.612021 -0.007056 0.000109 0.000045 0.000247 0.000087 8 H -0.007056 0.612025 0.000109 0.000247 0.000046 0.000087 9 C 0.000109 0.000109 4.653437 -0.062520 -0.062524 0.370052 10 C 0.000045 0.000247 -0.062520 4.925887 0.511377 0.005090 11 C 0.000247 0.000046 -0.062524 0.511377 4.925886 0.005088 12 H 0.000087 0.000087 0.370052 0.005090 0.005088 0.602998 13 H 0.000002 0.000002 0.344912 0.005053 0.005054 -0.067623 14 O -0.000013 0.000455 0.265697 -0.040907 0.232646 -0.034066 15 O 0.000456 -0.000013 0.265651 0.232631 -0.040900 -0.034064 16 H -0.000105 0.000012 0.005511 0.363408 -0.045561 -0.000316 17 H 0.000012 -0.000105 0.005511 -0.045549 0.363408 -0.000316 18 H -0.007911 -0.000146 -0.000074 -0.008924 0.000944 0.000003 19 H -0.000146 -0.007910 -0.000074 0.000944 -0.008926 0.000003 20 H 0.000016 -0.000185 -0.000011 0.000463 -0.005286 -0.000001 21 H -0.000002 -0.000064 0.000000 0.000388 0.002106 0.000000 22 H -0.000185 0.000016 -0.000011 -0.005290 0.000464 -0.000001 23 H -0.000064 -0.000002 0.000000 0.002106 0.000388 0.000000 13 14 15 16 17 18 1 C -0.000104 -0.020441 -0.000064 0.001566 -0.025382 0.000197 2 C 0.000003 0.000367 0.000172 0.000178 -0.002063 0.005215 3 C 0.000003 0.000171 0.000367 -0.002069 0.000177 -0.053193 4 C -0.000104 -0.000062 -0.020444 -0.025388 0.001566 0.361728 5 C 0.000173 0.002493 0.001626 -0.000241 0.001155 -0.038390 6 C 0.000173 0.001621 0.002497 0.001156 -0.000241 0.007059 7 H 0.000002 -0.000013 0.000456 -0.000105 0.000012 -0.007911 8 H 0.000002 0.000455 -0.000013 0.000012 -0.000105 -0.000146 9 C 0.344912 0.265697 0.265651 0.005511 0.005511 -0.000074 10 C 0.005053 -0.040907 0.232631 0.363408 -0.045549 -0.008924 11 C 0.005054 0.232646 -0.040900 -0.045561 0.363408 0.000944 12 H -0.067623 -0.034066 -0.034064 -0.000316 -0.000316 0.000003 13 H 0.685996 -0.050501 -0.050478 0.000723 0.000723 0.000000 14 O -0.050501 8.198859 -0.046032 0.002094 -0.034867 -0.000014 15 O -0.050478 -0.046032 8.198922 -0.034868 0.002095 0.000693 16 H 0.000723 0.002094 -0.034868 0.566980 -0.000241 0.000007 17 H 0.000723 -0.034867 0.002095 -0.000241 0.566952 -0.000045 18 H 0.000000 -0.000014 0.000693 0.000007 -0.000045 0.610157 19 H 0.000000 0.000695 -0.000014 -0.000045 0.000007 -0.000003 20 H 0.000001 0.000142 -0.000004 -0.000510 0.007909 -0.000165 21 H 0.000000 -0.000024 -0.000001 0.000014 -0.000275 -0.000109 22 H 0.000001 -0.000004 0.000142 0.007915 -0.000511 -0.001209 23 H 0.000000 -0.000001 -0.000024 -0.000275 0.000014 -0.000544 19 20 21 22 23 1 C 0.361729 -0.037702 -0.034295 0.001627 0.002207 2 C -0.053191 0.356917 0.368646 -0.028743 -0.035151 3 C 0.005215 -0.028745 -0.035155 0.356904 0.368642 4 C 0.000197 0.001631 0.002203 -0.037714 -0.034286 5 C 0.007059 0.000899 0.001828 0.003488 -0.005803 6 C -0.038391 0.003490 -0.005809 0.000900 0.001826 7 H -0.000146 0.000016 -0.000002 -0.000185 -0.000064 8 H -0.007910 -0.000185 -0.000064 0.000016 -0.000002 9 C -0.000074 -0.000011 0.000000 -0.000011 0.000000 10 C 0.000944 0.000463 0.000388 -0.005290 0.002106 11 C -0.008926 -0.005286 0.002106 0.000464 0.000388 12 H 0.000003 -0.000001 0.000000 -0.000001 0.000000 13 H 0.000000 0.000001 0.000000 0.000001 0.000000 14 O 0.000695 0.000142 -0.000024 -0.000004 -0.000001 15 O -0.000014 -0.000004 -0.000001 0.000142 -0.000024 16 H -0.000045 -0.000510 0.000014 0.007915 -0.000275 17 H 0.000007 0.007909 -0.000275 -0.000511 0.000014 18 H -0.000003 -0.000165 -0.000109 -0.001209 -0.000544 19 H 0.610149 -0.001214 -0.000540 -0.000165 -0.000109 20 H -0.001214 0.625229 -0.043447 -0.011486 0.004710 21 H -0.000540 -0.043447 0.601469 0.004712 -0.010679 22 H -0.000165 -0.011486 0.004712 0.625258 -0.043452 23 H -0.000109 0.004710 -0.010679 -0.043452 0.601472 Mulliken charges: 1 1 C -0.147908 2 C -0.278303 3 C -0.278289 4 C -0.147905 5 C -0.101569 6 C -0.101590 7 H 0.123306 8 H 0.123305 9 C 0.207904 10 C 0.078395 11 C 0.078398 12 H 0.152591 13 H 0.125994 14 O -0.478307 15 O -0.478347 16 H 0.160056 17 H 0.160066 18 H 0.124723 19 H 0.124731 20 H 0.127350 21 H 0.149032 22 H 0.127344 23 H 0.149024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023177 2 C -0.001921 3 C -0.001922 4 C -0.023182 5 C 0.021737 6 C 0.021714 9 C 0.486488 10 C 0.238451 11 C 0.238464 14 O -0.478307 15 O -0.478347 Electronic spatial extent (au): = 1485.1701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= -0.0004 Z= -1.0845 Tot= 1.0920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5558 YY= -66.3027 ZZ= -62.1439 XY= 0.0000 XZ= -2.8226 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4450 YY= -2.3019 ZZ= 1.8569 XY= 0.0000 XZ= -2.8226 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7748 YYY= -0.0006 ZZZ= -0.8998 XYY= 4.0793 XXY= 0.0002 XXZ= 0.4483 XZZ= -11.0204 YZZ= 0.0003 YYZ= -2.8064 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9116 YYYY= -453.5153 ZZZZ= -374.8072 XXXY= -0.0010 XXXZ= -18.8656 YYYX= 0.0038 YYYZ= 0.0024 ZZZX= -10.3980 ZZZY= 0.0034 XXYY= -281.2240 XXZZ= -255.2255 YYZZ= -134.4987 XXYZ= -0.0039 YYXZ= -1.1851 ZZXY= -0.0011 N-N= 6.491468551447D+02 E-N=-2.463401630561D+03 KE= 4.958693165377D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168145 29.026244 2 O -19.168137 29.026376 3 O -10.286015 15.888299 4 O -10.237374 15.880867 5 O -10.236767 15.892190 6 O -10.185785 15.881675 7 O -10.185615 15.887769 8 O -10.185000 15.891298 9 O -10.184984 15.885119 10 O -10.169180 15.876564 11 O -10.168691 15.886139 12 O -1.102112 2.290442 13 O -1.006399 2.783777 14 O -0.830584 1.393777 15 O -0.761089 1.732925 16 O -0.735993 1.473514 17 O -0.729961 1.511912 18 O -0.641461 1.871420 19 O -0.607838 1.694718 20 O -0.606734 1.507146 21 O -0.585296 1.405901 22 O -0.528804 1.344223 23 O -0.500677 1.235759 24 O -0.494694 0.988474 25 O -0.470843 1.372470 26 O -0.453086 1.129505 27 O -0.451446 1.558116 28 O -0.439890 1.455881 29 O -0.408474 1.373780 30 O -0.397521 1.222901 31 O -0.388480 1.334857 32 O -0.379518 1.738556 33 O -0.362693 1.578357 34 O -0.351215 2.028713 35 O -0.345819 1.372069 36 O -0.328469 2.079833 37 O -0.322519 1.475547 38 O -0.317248 1.376127 39 O -0.274644 1.485848 40 O -0.196485 1.364439 41 O -0.190534 1.731132 42 V -0.004622 1.485897 43 V 0.015424 1.609484 44 V 0.081003 0.915256 45 V 0.109310 1.687673 46 V 0.112678 1.183788 47 V 0.119664 0.934119 48 V 0.130575 1.027789 49 V 0.133828 1.168322 50 V 0.145685 1.769702 51 V 0.154504 1.476387 52 V 0.169650 1.340668 53 V 0.171642 1.166405 54 V 0.175198 1.480202 55 V 0.180014 1.673683 56 V 0.197231 1.280090 57 V 0.203001 1.210245 58 V 0.212527 2.247537 59 V 0.242897 1.377449 60 V 0.243183 1.426317 61 V 0.247892 1.298415 62 V 0.305765 1.659868 63 V 0.317433 1.461580 64 V 0.328655 1.784671 65 V 0.375848 2.420404 66 V 0.435525 1.974875 67 V 0.470786 1.836131 68 V 0.482680 1.849405 69 V 0.487324 1.723468 70 V 0.505744 1.943977 71 V 0.530413 2.087073 72 V 0.534121 2.110635 73 V 0.546830 2.682813 74 V 0.570170 2.010556 75 V 0.573646 2.105230 76 V 0.582491 1.893070 77 V 0.582917 2.332943 78 V 0.605965 2.037549 79 V 0.626455 1.941505 80 V 0.646683 2.544732 81 V 0.651714 2.585730 82 V 0.680282 2.396425 83 V 0.691756 2.207293 84 V 0.725481 2.420020 85 V 0.738148 2.502915 86 V 0.747051 2.102130 87 V 0.763056 2.595553 88 V 0.804859 2.689966 89 V 0.812997 2.493139 90 V 0.824753 2.636536 91 V 0.835673 2.550323 92 V 0.847837 2.544141 93 V 0.849115 2.717468 94 V 0.859152 2.467372 95 V 0.866606 2.758916 96 V 0.882335 2.477308 97 V 0.888053 2.763374 98 V 0.891082 2.716588 99 V 0.897260 2.421026 100 V 0.904024 2.640238 101 V 0.919491 2.645959 102 V 0.950573 2.581713 103 V 0.962269 2.723179 104 V 0.973378 2.502375 105 V 0.985585 2.702606 106 V 1.011321 2.626313 107 V 1.053443 2.444034 108 V 1.076178 2.863275 109 V 1.120375 2.670570 110 V 1.129698 2.448466 111 V 1.140313 2.491315 112 V 1.148143 2.912247 113 V 1.199602 2.731415 114 V 1.202990 2.410040 115 V 1.251531 2.442991 116 V 1.289974 2.616223 117 V 1.314282 3.087019 118 V 1.329352 2.513798 119 V 1.399888 2.550911 120 V 1.415007 2.593719 121 V 1.441378 2.613885 122 V 1.462964 2.614755 123 V 1.486715 2.665855 124 V 1.533129 2.751259 125 V 1.563973 2.815352 126 V 1.584126 2.784689 127 V 1.628976 2.826425 128 V 1.644071 2.794736 129 V 1.679763 2.874879 130 V 1.732462 2.884024 131 V 1.746834 2.873340 132 V 1.759786 3.108736 133 V 1.792210 3.008123 134 V 1.857993 3.081138 135 V 1.870857 3.167679 136 V 1.893852 3.375120 137 V 1.898622 3.265876 138 V 1.944166 3.272782 139 V 1.961287 3.454012 140 V 1.963142 3.440330 141 V 1.988869 3.730960 142 V 2.013225 3.677333 143 V 2.015468 3.676712 144 V 2.023230 3.500534 145 V 2.059330 3.569038 146 V 2.077830 3.498476 147 V 2.098786 3.469617 148 V 2.113548 3.535539 149 V 2.181143 3.674624 150 V 2.183627 3.631349 151 V 2.237875 3.551328 152 V 2.261903 3.625778 153 V 2.278332 3.581271 154 V 2.279654 3.534008 155 V 2.316301 3.724544 156 V 2.318621 3.591509 157 V 2.372413 3.754137 158 V 2.414599 3.847216 159 V 2.448611 3.809464 160 V 2.459898 3.794871 161 V 2.464045 3.874308 162 V 2.482323 3.840104 163 V 2.510898 4.035223 164 V 2.550343 3.953529 165 V 2.590770 4.382726 166 V 2.633651 4.414862 167 V 2.648762 4.252934 168 V 2.674125 4.230538 169 V 2.691907 4.389529 170 V 2.701532 4.314724 171 V 2.754797 4.306979 172 V 2.767506 4.287416 173 V 2.803468 4.638637 174 V 2.888715 4.501862 175 V 2.896805 4.660179 176 V 2.943396 4.756902 177 V 3.132764 4.935457 178 V 3.137581 4.878357 179 V 4.011793 10.923700 180 V 4.124366 10.774132 181 V 4.127731 10.127340 182 V 4.223098 10.317800 183 V 4.288393 10.231917 184 V 4.360767 10.435677 185 V 4.379913 10.329861 186 V 4.448622 10.394592 187 V 4.508996 10.502688 188 V 4.603256 10.567459 189 V 4.870968 11.529724 Total kinetic energy from orbitals= 4.958693165377D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RB3LYP|6-31G(d)|C9H12O2|AS6115|22-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||endo ts opt b3lyp||0,1| C,-1.1078084563,1.3663803996,0.3580813655|C,-2.1156783103,0.778833022, -0.6078830138|C,-2.1155493506,-0.7788305232,-0.6080755294|C,-1.1079346 018,-1.3664095607,0.358131527|C,-0.7853422379,-0.705718897,1.529233631 |C,-0.7851704456,0.7057216616,1.5291768539|H,-0.3185907381,-1.24534990 64,2.3494014769|H,-0.3182801168,1.2453229967,2.3492877714|C,2.57888217 92,0.0002288993,0.1734246028|C,0.7166475102,-0.6918584369,-0.870924024 5|C,0.7165646281,0.6915439661,-0.8712519945|H,2.8778751757,0.000464340 8,1.2253179498|H,3.4672998866,0.0000578792,-0.4828559282|O,1.780459980 1,1.1440922708,-0.094419504|O,1.7804154033,-1.1439559035,-0.093715848| H,0.3888860756,-1.3465378692,-1.6667952957|H,0.3884682371,1.3459440286 ,-1.667205091|H,-0.9706447964,-2.44537442,0.305692499|H,-0.9702852906, 2.4453049947,0.3054624017|H,-1.9446540304,1.1719078368,-1.619093369|H, -3.1129505078,1.1397625875,-0.3208744293|H,-1.9440343636,-1.1716377312 ,-1.6193111428|H,-3.1128788298,-1.1400036356,-0.3215789088||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4.365e-009|RMSF=1.028e-0 05|Dipole=-0.0623137,0.0000678,-0.4250892|Quadrupole=0.4510778,-1.7113 867,1.2603089,0.000622,2.1250037,0.0008743|PG=C01 [X(C9H12O2)]||@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 31 minutes 47.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:12:15 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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" ----------------- endo ts opt b3lyp ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1078084563,1.3663803996,0.3580813655 C,0,-2.1156783103,0.778833022,-0.6078830138 C,0,-2.1155493506,-0.7788305232,-0.6080755294 C,0,-1.1079346018,-1.3664095607,0.358131527 C,0,-0.7853422379,-0.705718897,1.529233631 C,0,-0.7851704456,0.7057216616,1.5291768539 H,0,-0.3185907381,-1.2453499064,2.3494014769 H,0,-0.3182801168,1.2453229967,2.3492877714 C,0,2.5788821792,0.0002288993,0.1734246028 C,0,0.7166475102,-0.6918584369,-0.8709240245 C,0,0.7165646281,0.6915439661,-0.8712519945 H,0,2.8778751757,0.0004643408,1.2253179498 H,0,3.4672998866,0.0000578792,-0.4828559282 O,0,1.7804599801,1.1440922708,-0.094419504 O,0,1.7804154033,-1.1439559035,-0.093715848 H,0,0.3888860756,-1.3465378692,-1.6667952957 H,0,0.3884682371,1.3459440286,-1.667205091 H,0,-0.9706447964,-2.44537442,0.305692499 H,0,-0.9702852906,2.4453049947,0.3054624017 H,0,-1.9446540304,1.1719078368,-1.619093369 H,0,-3.1129505078,1.1397625875,-0.3208744293 H,0,-1.9440343636,-1.1716377312,-1.6193111428 H,0,-3.1128788298,-1.1400036356,-0.3215789088 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,11) 2.3011 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0889 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5577 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0983 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0987 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R9 R(3,22) 1.0983 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3828 calculate D2E/DX2 analytically ! ! R12 R(4,10) 2.301 calculate D2E/DX2 analytically ! ! R13 R(4,18) 1.0889 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.4204 calculate D2E/DX2 analytically ! ! R20 R(9,15) 1.4206 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(10,15) 1.3929 calculate D2E/DX2 analytically ! ! R23 R(10,16) 1.0814 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3929 calculate D2E/DX2 analytically ! ! R25 R(11,17) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6675 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 94.1915 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 115.9491 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 97.3166 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 119.0027 calculate D2E/DX2 analytically ! ! A6 A(11,1,19) 99.4758 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8263 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 110.1653 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 108.0566 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 110.9628 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.1842 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 105.3238 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.8247 calculate D2E/DX2 analytically ! ! A14 A(2,3,22) 110.9633 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 109.1846 calculate D2E/DX2 analytically ! ! A16 A(4,3,22) 110.1639 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 108.0593 calculate D2E/DX2 analytically ! ! A18 A(22,3,23) 105.3232 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 120.6712 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 94.1893 calculate D2E/DX2 analytically ! ! A21 A(3,4,18) 115.9471 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 97.3144 calculate D2E/DX2 analytically ! ! A23 A(5,4,18) 118.9995 calculate D2E/DX2 analytically ! ! A24 A(10,4,18) 99.4842 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 118.5416 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 120.13 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 119.7611 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.541 calculate D2E/DX2 analytically ! ! A29 A(1,6,8) 120.1316 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 119.7621 calculate D2E/DX2 analytically ! ! A31 A(12,9,13) 110.5861 calculate D2E/DX2 analytically ! ! A32 A(12,9,14) 109.5659 calculate D2E/DX2 analytically ! ! A33 A(12,9,15) 109.5563 calculate D2E/DX2 analytically ! ! A34 A(13,9,14) 109.8891 calculate D2E/DX2 analytically ! ! A35 A(13,9,15) 109.8912 calculate D2E/DX2 analytically ! ! A36 A(14,9,15) 107.2901 calculate D2E/DX2 analytically ! ! A37 A(4,10,11) 107.0516 calculate D2E/DX2 analytically ! ! A38 A(4,10,15) 102.263 calculate D2E/DX2 analytically ! ! A39 A(4,10,16) 88.5844 calculate D2E/DX2 analytically ! ! A40 A(11,10,15) 108.9511 calculate D2E/DX2 analytically ! ! A41 A(11,10,16) 127.2434 calculate D2E/DX2 analytically ! ! A42 A(15,10,16) 116.4642 calculate D2E/DX2 analytically ! ! A43 A(1,11,10) 107.049 calculate D2E/DX2 analytically ! ! A44 A(1,11,14) 102.2591 calculate D2E/DX2 analytically ! ! A45 A(1,11,17) 88.5794 calculate D2E/DX2 analytically ! ! A46 A(10,11,14) 108.9487 calculate D2E/DX2 analytically ! ! A47 A(10,11,17) 127.2529 calculate D2E/DX2 analytically ! ! A48 A(14,11,17) 116.4634 calculate D2E/DX2 analytically ! ! A49 A(9,14,11) 105.8344 calculate D2E/DX2 analytically ! ! A50 A(9,15,10) 105.8292 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -31.5537 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) -156.1701 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) 89.2577 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 69.5108 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,20) -55.1055 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,21) -169.6777 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 172.1755 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,20) 47.5591 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,21) -67.0131 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 33.2832 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -161.0128 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,5) -66.0288 calculate D2E/DX2 analytically ! ! D13 D(11,1,6,8) 99.6752 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,5) -171.156 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) -5.452 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,10) -64.589 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,14) -179.0584 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,17) 64.148 calculate D2E/DX2 analytically ! ! D19 D(6,1,11,10) 57.0813 calculate D2E/DX2 analytically ! ! D20 D(6,1,11,14) -57.3881 calculate D2E/DX2 analytically ! ! D21 D(6,1,11,17) -174.1816 calculate D2E/DX2 analytically ! ! D22 D(19,1,11,10) 178.2142 calculate D2E/DX2 analytically ! ! D23 D(19,1,11,14) 63.7448 calculate D2E/DX2 analytically ! ! D24 D(19,1,11,17) -53.0487 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0215 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,22) -124.1553 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,23) 120.1904 calculate D2E/DX2 analytically ! ! D28 D(20,2,3,4) 124.2009 calculate D2E/DX2 analytically ! ! D29 D(20,2,3,22) 0.0241 calculate D2E/DX2 analytically ! ! D30 D(20,2,3,23) -115.6302 calculate D2E/DX2 analytically ! ! D31 D(21,2,3,4) -120.1447 calculate D2E/DX2 analytically ! ! D32 D(21,2,3,22) 115.6785 calculate D2E/DX2 analytically ! ! D33 D(21,2,3,23) 0.0242 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 31.5238 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -69.5375 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,18) -172.2101 calculate D2E/DX2 analytically ! ! D37 D(22,3,4,5) 156.1386 calculate D2E/DX2 analytically ! ! D38 D(22,3,4,10) 55.0774 calculate D2E/DX2 analytically ! ! D39 D(22,3,4,18) -47.5953 calculate D2E/DX2 analytically ! ! D40 D(23,3,4,5) -89.2891 calculate D2E/DX2 analytically ! ! D41 D(23,3,4,10) 169.6497 calculate D2E/DX2 analytically ! ! D42 D(23,3,4,18) 66.977 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -33.2874 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,7) 161.0179 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 66.0214 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,7) -99.6732 calculate D2E/DX2 analytically ! ! D47 D(18,4,5,6) 171.1562 calculate D2E/DX2 analytically ! ! D48 D(18,4,5,7) 5.4615 calculate D2E/DX2 analytically ! ! D49 D(3,4,10,11) 64.5624 calculate D2E/DX2 analytically ! ! D50 D(3,4,10,15) 179.0372 calculate D2E/DX2 analytically ! ! D51 D(3,4,10,16) -64.167 calculate D2E/DX2 analytically ! ! D52 D(5,4,10,11) -57.111 calculate D2E/DX2 analytically ! ! D53 D(5,4,10,15) 57.3638 calculate D2E/DX2 analytically ! ! D54 D(5,4,10,16) 174.1596 calculate D2E/DX2 analytically ! ! D55 D(18,4,10,11) -178.2419 calculate D2E/DX2 analytically ! ! D56 D(18,4,10,15) -63.7672 calculate D2E/DX2 analytically ! ! D57 D(18,4,10,16) 53.0286 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 0.0101 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,8) -165.748 calculate D2E/DX2 analytically ! ! D60 D(7,5,6,1) 165.7589 calculate D2E/DX2 analytically ! ! D61 D(7,5,6,8) 0.0008 calculate D2E/DX2 analytically ! ! D62 D(12,9,14,11) -136.1736 calculate D2E/DX2 analytically ! ! D63 D(13,9,14,11) 102.1303 calculate D2E/DX2 analytically ! ! D64 D(15,9,14,11) -17.3123 calculate D2E/DX2 analytically ! ! D65 D(12,9,15,10) 136.1854 calculate D2E/DX2 analytically ! ! D66 D(13,9,15,10) -102.1233 calculate D2E/DX2 analytically ! ! D67 D(14,9,15,10) 17.318 calculate D2E/DX2 analytically ! ! D68 D(4,10,11,1) 0.0171 calculate D2E/DX2 analytically ! ! D69 D(4,10,11,14) 109.9003 calculate D2E/DX2 analytically ! ! D70 D(4,10,11,17) -101.5573 calculate D2E/DX2 analytically ! ! D71 D(15,10,11,1) -109.8729 calculate D2E/DX2 analytically ! ! D72 D(15,10,11,14) 0.0103 calculate D2E/DX2 analytically ! ! D73 D(15,10,11,17) 148.5527 calculate D2E/DX2 analytically ! ! D74 D(16,10,11,1) 101.596 calculate D2E/DX2 analytically ! ! D75 D(16,10,11,14) -148.5208 calculate D2E/DX2 analytically ! ! D76 D(16,10,11,17) 0.0216 calculate D2E/DX2 analytically ! ! D77 D(4,10,15,9) -123.8318 calculate D2E/DX2 analytically ! ! D78 D(11,10,15,9) -10.7583 calculate D2E/DX2 analytically ! ! D79 D(16,10,15,9) 141.5818 calculate D2E/DX2 analytically ! ! D80 D(1,11,14,9) 123.8114 calculate D2E/DX2 analytically ! ! D81 D(10,11,14,9) 10.7435 calculate D2E/DX2 analytically ! ! D82 D(17,11,14,9) -141.6103 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 -1.107808 1.366380 0.358081 2 6 0 -2.115678 0.778833 -0.607883 3 6 0 -2.115549 -0.778831 -0.608076 4 6 0 -1.107935 -1.366410 0.358132 5 6 0 -0.785342 -0.705719 1.529234 6 6 0 -0.785170 0.705722 1.529177 7 1 0 -0.318591 -1.245350 2.349401 8 1 0 -0.318280 1.245323 2.349288 9 6 0 2.578882 0.000229 0.173425 10 6 0 0.716648 -0.691858 -0.870924 11 6 0 0.716565 0.691544 -0.871252 12 1 0 2.877875 0.000464 1.225318 13 1 0 3.467300 0.000058 -0.482856 14 8 0 1.780460 1.144092 -0.094420 15 8 0 1.780415 -1.143956 -0.093716 16 1 0 0.388886 -1.346538 -1.666795 17 1 0 0.388468 1.345944 -1.667205 18 1 0 -0.970645 -2.445374 0.305692 19 1 0 -0.970285 2.445305 0.305462 20 1 0 -1.944654 1.171908 -1.619093 21 1 0 -3.112951 1.139763 -0.320874 22 1 0 -1.944034 -1.171638 -1.619311 23 1 0 -3.112879 -1.140004 -0.321579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514629 0.000000 3 C 2.559479 1.557664 0.000000 4 C 2.732790 2.559453 1.514626 0.000000 5 C 2.401911 2.922491 2.518509 1.382772 0.000000 6 C 1.382762 2.518456 2.922610 2.401927 1.411441 7 H 3.377774 4.009036 3.491901 2.145431 1.087076 8 H 2.145440 3.491864 4.009161 3.377781 2.167303 9 C 3.936008 4.822402 4.822382 3.936297 3.695211 10 C 3.012547 3.202217 2.845697 2.301021 2.831417 11 C 2.301087 2.845801 3.201895 3.012533 3.157594 12 H 4.301569 5.376064 5.376144 4.301980 3.743023 13 H 4.848260 5.638419 5.638311 4.848429 4.757267 14 O 2.931939 3.946765 4.374970 3.853602 3.555474 15 O 3.853277 4.375046 3.946698 2.931931 3.067430 16 H 3.701371 3.451281 2.777657 2.518173 3.464688 17 H 2.518144 2.777504 3.450583 3.701091 3.975471 18 H 3.814582 3.541361 2.218817 1.088928 2.134898 19 H 1.088926 2.218841 3.541360 3.814563 3.385376 20 H 2.155771 1.098318 2.203802 3.324541 3.844665 21 H 2.129068 1.098725 2.181351 3.280554 3.499495 22 H 3.324288 2.203811 1.098323 2.155755 3.387179 23 H 3.280885 2.181356 1.098723 2.129100 3.005252 6 7 8 9 10 6 C 0.000000 7 H 2.167290 0.000000 8 H 1.087078 2.490673 0.000000 9 C 3.694947 3.831670 3.831212 0.000000 10 C 3.157399 3.427618 3.897885 2.244452 0.000000 11 C 2.831513 3.898168 3.427747 2.244436 1.383402 12 H 3.742676 3.610126 3.609486 1.093561 3.089409 13 H 4.757073 4.889345 4.889002 1.104532 2.862767 14 O 3.067685 4.010949 3.222835 1.420437 2.259507 15 O 3.554901 3.222566 4.010167 1.420589 1.392856 16 H 3.975477 4.079289 4.831847 3.161688 1.081408 17 H 3.464703 4.831963 4.079440 3.161769 2.212330 18 H 3.385369 2.458044 4.268853 4.312495 2.702998 19 H 2.134923 4.268879 2.458107 4.311893 3.751189 20 H 3.387231 4.923024 4.289351 5.004831 3.334053 21 H 3.004936 4.541760 3.866664 5.825790 4.280562 22 H 3.844531 4.289310 4.922860 5.004393 2.805263 23 H 3.500032 3.866947 4.542367 5.825916 3.894597 11 12 13 14 15 11 C 0.000000 12 H 3.089411 0.000000 13 H 2.862787 1.807008 0.000000 14 O 1.392890 2.062501 2.074880 0.000000 15 O 2.259513 2.062514 2.075037 2.288048 0.000000 16 H 2.212248 4.046455 3.562536 3.257619 2.109970 17 H 1.081401 4.046499 3.562765 2.109986 3.257758 18 H 3.751284 4.651768 5.128089 4.540147 3.069454 19 H 2.702924 4.650991 5.127655 3.069146 4.539658 20 H 2.805726 5.720117 5.652744 4.025156 4.643936 21 H 3.894740 6.291161 6.680184 4.898649 5.404813 22 H 3.333140 5.719838 5.652162 4.643249 4.024889 23 H 4.280344 6.291478 6.680157 5.404948 4.898598 16 17 18 19 20 16 H 0.000000 17 H 2.692482 0.000000 18 H 2.635616 4.484820 0.000000 19 H 4.484999 2.635569 4.890679 0.000000 20 H 3.433694 2.340099 4.211677 2.504965 0.000000 21 H 4.500672 3.757000 4.223182 2.586069 1.746803 22 H 2.339949 3.432358 2.505101 4.211320 2.343546 23 H 3.756943 4.500009 2.585852 4.223544 2.897107 21 22 23 21 H 0.000000 22 H 2.897391 0.000000 23 H 2.279766 1.746799 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 1.102749 -1.366364 0.287250 2 6 0 2.082752 -0.779114 -0.707151 3 6 0 2.082700 0.778550 -0.707724 4 6 0 1.103021 1.366426 0.286622 5 6 0 0.813852 0.706042 1.466593 6 6 0 0.813604 -0.705399 1.466890 7 1 0 0.370658 1.245902 2.299578 8 1 0 0.370214 -1.244771 2.300089 9 6 0 -2.587631 -0.000038 0.207248 10 6 0 -0.755835 0.691682 -0.889845 11 6 0 -0.755834 -0.691720 -0.889833 12 1 0 -2.856568 0.000002 1.267224 13 1 0 -3.494366 0.000025 -0.423484 14 8 0 -1.797215 -1.144015 -0.082927 15 8 0 -1.797030 1.144034 -0.082790 16 1 0 -0.450821 1.346147 -1.694883 17 1 0 -0.450557 -1.346335 -1.694640 18 1 0 0.964351 2.445386 0.237844 19 1 0 0.963728 -2.445293 0.238833 20 1 0 1.882999 -1.172426 -1.712987 21 1 0 3.087769 -1.140032 -0.448550 22 1 0 1.882497 1.171119 -1.713766 23 1 0 3.087797 1.139734 -0.449815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534704 0.9990496 0.9274203 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.083894217535 -2.582053490148 0.542823884941 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 2.083894217535 -2.582053490148 0.542823884941 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 2.083894217535 -2.582053490148 0.542823884941 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.083894217535 -2.582053490148 0.542823884941 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.935831029184 -1.472311336227 -1.336320853785 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 3.935831029184 -1.472311336227 -1.336320853785 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 3.935831029184 -1.472311336227 -1.336320853785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.935831029184 -1.472311336227 -1.336320853785 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.935731811211 1.471246002680 -1.337404655334 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 3.935731811211 1.471246002680 -1.337404655334 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 3.935731811211 1.471246002680 -1.337404655334 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.935731811211 1.471246002680 -1.337404655334 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.084406668439 2.582170957824 0.541636249094 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 2.084406668439 2.582170957824 0.541636249094 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 2.084406668439 2.582170957824 0.541636249094 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.084406668439 2.582170957824 0.541636249094 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.537956879228 1.334226014744 2.771459026594 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.537956879228 1.334226014744 2.771459026594 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.537956879228 1.334226014744 2.771459026594 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.537956879228 1.334226014744 2.771459026594 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.537489107530 -1.333010015837 2.772019844478 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 C6 Shell 22 SP 3 bf 77 - 80 1.537489107530 -1.333010015837 2.772019844478 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 C6 Shell 23 SP 1 bf 81 - 84 1.537489107530 -1.333010015837 2.772019844478 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.537489107530 -1.333010015837 2.772019844478 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.700442647309 2.354413712512 4.345573164048 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.700442647309 2.354413712512 4.345573164048 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 0.699602362872 -2.352275828568 4.346537673830 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 0.699602362872 -2.352275828568 4.346537673830 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 -4.889914551558 -0.000071965075 0.391641556067 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 30 SP 3 bf 96 - 99 -4.889914551558 -0.000071965075 0.391641556067 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 31 SP 1 bf 100 - 103 -4.889914551558 -0.000071965075 0.391641556067 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 -4.889914551558 -0.000071965075 0.391641556067 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 -1.428321143068 1.307089537029 -1.681563209445 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 111 - 114 -1.428321143068 1.307089537029 -1.681563209445 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 115 - 118 -1.428321143068 1.307089537029 -1.681563209445 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 -1.428321143068 1.307089537029 -1.681563209445 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 125 - 125 -1.428319643894 -1.307162214241 -1.681541447969 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 38 SP 3 bf 126 - 129 -1.428319643894 -1.307162214241 -1.681541447969 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 39 SP 1 bf 130 - 133 -1.428319643894 -1.307162214241 -1.681541447969 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 134 - 139 -1.428319643894 -1.307162214241 -1.681541447969 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 -5.398131326264 0.000004603813 2.394706252548 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 -5.398131326264 0.000004603813 2.394706252548 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -6.603394519667 0.000046877721 -0.800268872294 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -6.603394519667 0.000046877721 -0.800268872294 0.1612777588D+00 0.1000000000D+01 Atom O14 Shell 45 S 6 bf 144 - 144 -3.396244247813 -2.161874504890 -0.156709460309 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 O14 Shell 46 SP 3 bf 145 - 148 -3.396244247813 -2.161874504890 -0.156709460309 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 O14 Shell 47 SP 1 bf 149 - 152 -3.396244247813 -2.161874504890 -0.156709460309 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O14 Shell 48 D 1 bf 153 - 158 -3.396244247813 -2.161874504890 -0.156709460309 0.8000000000D+00 0.1000000000D+01 Atom O15 Shell 49 S 6 bf 159 - 159 -3.395894912742 2.161910106706 -0.156450688695 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 O15 Shell 50 SP 3 bf 160 - 163 -3.395894912742 2.161910106706 -0.156450688695 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 O15 Shell 51 SP 1 bf 164 - 167 -3.395894912742 2.161910106706 -0.156450688695 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 52 D 1 bf 168 - 173 -3.395894912742 2.161910106706 -0.156450688695 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -0.851928414467 2.543848335190 -3.202864870911 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -0.851928414467 2.543848335190 -3.202864870911 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.851428637591 -2.544205144139 -3.202404638769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.851428637591 -2.544205144139 -3.202404638769 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 1.822358702636 4.621110120889 0.449460590633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 1.822358702636 4.621110120889 0.449460590633 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 1.821181406397 -4.620934348152 0.451328139107 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 1.821181406397 -4.620934348152 0.451328139107 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 3.558352417965 -2.215564768651 -3.237076560809 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 3.558352417965 -2.215564768651 -3.237076560809 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 5.835038115155 -2.154348517301 -0.847636256556 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 5.835038115155 -2.154348517301 -0.847636256556 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 3.557402983003 2.213094362419 -3.238548516811 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 3.557402983003 2.213094362419 -3.238548516811 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.835091299445 2.153784835235 -0.850027279834 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 5.835091299445 2.153784835235 -0.850027279834 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 649.1468551447 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\as6115\Year 3\Y3 transition structures\2\endo TS opt B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586521 A.U. after 1 cycles NFock= 1 Conv=0.35D-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 6.57D+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 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-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. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.84D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.73D-13 9.57D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.31D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 401 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 -- -19.16815 -19.16814 -10.28601 -10.23737 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76109 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52880 -0.50068 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45145 -0.43989 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37952 -0.36269 -0.35122 -0.34582 Alpha occ. eigenvalues -- -0.32847 -0.32252 -0.31725 -0.27464 -0.19649 Alpha occ. eigenvalues -- -0.19053 Alpha virt. eigenvalues -- -0.00462 0.01542 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14569 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17164 0.17520 0.18001 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21253 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47079 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53412 0.54683 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62646 0.64668 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69176 0.72548 0.73815 0.74705 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81300 0.82475 0.83567 Alpha virt. eigenvalues -- 0.84784 0.84911 0.85915 0.86661 0.88233 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95057 0.96227 0.97338 0.98559 1.01132 Alpha virt. eigenvalues -- 1.05344 1.07618 1.12037 1.12970 1.14031 Alpha virt. eigenvalues -- 1.14814 1.19960 1.20299 1.25153 1.28997 Alpha virt. eigenvalues -- 1.31428 1.32935 1.39989 1.41501 1.44138 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56397 1.58413 Alpha virt. eigenvalues -- 1.62898 1.64407 1.67976 1.73246 1.74683 Alpha virt. eigenvalues -- 1.75979 1.79221 1.85799 1.87086 1.89385 Alpha virt. eigenvalues -- 1.89862 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01322 2.01547 2.02323 2.05933 2.07783 Alpha virt. eigenvalues -- 2.09879 2.11355 2.18114 2.18363 2.23787 Alpha virt. eigenvalues -- 2.26190 2.27833 2.27965 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37241 2.41460 2.44861 2.45990 2.46405 Alpha virt. eigenvalues -- 2.48232 2.51090 2.55034 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64876 2.67413 2.69191 2.70153 2.75480 Alpha virt. eigenvalues -- 2.76751 2.80347 2.88871 2.89681 2.94340 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01179 4.12437 4.12773 Alpha virt. eigenvalues -- 4.22310 4.28839 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28601 -10.23737 -10.23677 1 1 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00024 2 2S -0.00013 -0.00003 0.00008 -0.00040 0.00093 3 2PX -0.00004 -0.00002 -0.00004 0.00007 -0.00005 4 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 5 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 6 3S 0.00103 0.00010 -0.00054 0.00146 -0.00417 7 3PX 0.00010 0.00011 0.00018 -0.00078 0.00116 8 3PY 0.00042 0.00001 -0.00038 0.00029 -0.00133 9 3PZ -0.00026 -0.00018 -0.00029 -0.00005 -0.00027 10 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 14 4XZ -0.00001 0.00000 0.00002 0.00009 -0.00009 15 4YZ -0.00002 -0.00002 -0.00002 0.00000 0.00001 16 2 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 17 2S 0.00013 0.00001 -0.00005 -0.00009 0.00007 18 2PX -0.00001 0.00001 0.00004 0.00013 -0.00014 19 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 20 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 21 3S -0.00096 -0.00005 0.00003 0.00020 0.00052 22 3PX 0.00047 -0.00002 -0.00022 -0.00031 0.00031 23 3PY -0.00011 0.00013 0.00017 -0.00004 0.00019 24 3PZ -0.00017 -0.00004 0.00006 -0.00029 0.00051 25 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 26 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 27 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 28 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 29 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 30 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 31 3 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 32 2S -0.00007 0.00011 -0.00005 -0.00009 -0.00007 33 2PX 0.00002 0.00000 0.00004 0.00012 0.00014 34 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 35 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 36 3S 0.00052 -0.00081 0.00003 0.00021 -0.00052 37 3PX -0.00029 0.00037 -0.00022 -0.00031 -0.00031 38 3PY -0.00017 0.00001 -0.00017 0.00003 0.00019 39 3PZ 0.00006 -0.00016 0.00006 -0.00028 -0.00052 40 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 41 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 42 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 43 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 44 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 46 4 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 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0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 4XY 0.00154 172 4XZ 0.00000 0.00055 173 4YZ 0.00000 0.00000 0.00156 174 16 H 1S 0.00001 0.00005 0.00001 0.21512 175 2S 0.00002 0.00006 0.00004 0.10466 0.14254 176 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 177 2S 0.00000 0.00000 0.00000 -0.00011 -0.00002 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00007 179 2S 0.00000 0.00000 0.00000 -0.00013 0.00021 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 183 2S 0.00000 0.00000 0.00000 -0.00001 -0.00048 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00081 187 2S 0.00000 0.00000 0.00000 0.00064 0.00647 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 189 2S 0.00000 0.00000 0.00000 0.00000 -0.00027 176 177 178 179 180 176 17 H 1S 0.21512 177 2S 0.10465 0.14253 178 18 H 1S 0.00000 0.00000 0.21689 179 2S 0.00000 -0.00004 0.11507 0.16312 180 19 H 1S 0.00000 -0.00007 0.00000 0.00000 0.21689 181 2S -0.00013 0.00021 0.00000 0.00000 0.11507 182 20 H 1S 0.00000 0.00081 0.00000 0.00000 -0.00001 183 2S 0.00064 0.00646 0.00000 -0.00016 -0.00039 184 21 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00027 0.00000 -0.00010 -0.00016 186 22 H 1S 0.00000 -0.00002 -0.00001 -0.00029 0.00000 187 2S -0.00001 -0.00048 -0.00039 -0.00053 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 -0.00011 0.00000 189 2S 0.00000 0.00001 -0.00016 -0.00027 0.00000 181 182 183 184 185 181 2S 0.16312 182 20 H 1S -0.00029 0.21677 183 2S -0.00053 0.11803 0.17239 184 21 H 1S -0.00010 -0.00052 -0.00875 0.21519 185 2S -0.00027 -0.00805 -0.02613 0.11332 0.15964 186 22 H 1S 0.00000 -0.00004 -0.00166 0.00000 0.00037 187 2S -0.00016 -0.00166 -0.00812 0.00043 0.00391 188 23 H 1S 0.00000 0.00000 0.00043 -0.00005 -0.00190 189 2S -0.00010 0.00037 0.00391 -0.00190 -0.00682 186 187 188 189 186 22 H 1S 0.21677 187 2S 0.11803 0.17241 188 23 H 1S -0.00052 -0.00875 0.21519 189 2S -0.00805 -0.02613 0.11332 0.15964 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60227 4 2PY 0.72575 5 2PZ 0.69715 6 3S 0.58678 7 3PX 0.33969 8 3PY 0.24543 9 3PZ 0.24619 10 4XX -0.01606 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99218 17 2S 0.68146 18 2PX 0.70886 19 2PY 0.68425 20 2PZ 0.71024 21 3S 0.58577 22 3PX 0.31162 23 3PY 0.27243 24 3PZ 0.30474 25 4XX 0.00442 26 4YY -0.00230 27 4ZZ 0.00462 28 4XY 0.00713 29 4XZ 0.00536 30 4YZ 0.00752 31 3 C 1S 1.99218 32 2S 0.68146 33 2PX 0.70887 34 2PY 0.68424 35 2PZ 0.71024 36 3S 0.58576 37 3PX 0.31162 38 3PY 0.27241 39 3PZ 0.30476 40 4XX 0.00442 41 4YY -0.00230 42 4ZZ 0.00462 43 4XY 0.00714 44 4XZ 0.00535 45 4YZ 0.00751 46 4 C 1S 1.99262 47 2S 0.70375 48 2PX 0.60223 49 2PY 0.72573 50 2PZ 0.69721 51 3S 0.58678 52 3PX 0.33975 53 3PY 0.24542 54 3PZ 0.24614 55 4XX -0.01607 56 4YY 0.01166 57 4ZZ -0.00554 58 4XY 0.00345 59 4XZ 0.00783 60 4YZ 0.00693 61 5 C 1S 1.99196 62 2S 0.70788 63 2PX 0.60695 64 2PY 0.74878 65 2PZ 0.72130 66 3S 0.49774 67 3PX 0.40281 68 3PY 0.20003 69 3PZ 0.21531 70 4XX -0.01975 71 4YY 0.00166 72 4ZZ 0.00312 73 4XY 0.00646 74 4XZ 0.00532 75 4YZ 0.01200 76 6 C 1S 1.99196 77 2S 0.70788 78 2PX 0.60696 79 2PY 0.74878 80 2PZ 0.72128 81 3S 0.49775 82 3PX 0.40280 83 3PY 0.20001 84 3PZ 0.21535 85 4XX -0.01974 86 4YY 0.00166 87 4ZZ 0.00313 88 4XY 0.00646 89 4XZ 0.00532 90 4YZ 0.01200 91 7 H 1S 0.53326 92 2S 0.34344 93 8 H 1S 0.53326 94 2S 0.34344 95 9 C 1S 1.99194 96 2S 0.71162 97 2PX 0.67626 98 2PY 0.53365 99 2PZ 0.77487 100 3S 0.44897 101 3PX 0.18874 102 3PY 0.10123 103 3PZ 0.28850 104 4XX 0.00760 105 4YY 0.00403 106 4ZZ 0.01050 107 4XY 0.02514 108 4XZ 0.01635 109 4YZ 0.01270 110 10 C 1S 1.99220 111 2S 0.70367 112 2PX 0.60646 113 2PY 0.75456 114 2PZ 0.64391 115 3S 0.48908 116 3PX 0.27380 117 3PY 0.17608 118 3PZ 0.24771 119 4XX -0.00674 120 4YY 0.00491 121 4ZZ -0.00146 122 4XY 0.01211 123 4XZ 0.01183 124 4YZ 0.01347 125 11 C 1S 1.99220 126 2S 0.70368 127 2PX 0.60645 128 2PY 0.75458 129 2PZ 0.64389 130 3S 0.48908 131 3PX 0.27376 132 3PY 0.17606 133 3PZ 0.24779 134 4XX -0.00674 135 4YY 0.00492 136 4ZZ -0.00147 137 4XY 0.01211 138 4XZ 0.01183 139 4YZ 0.01347 140 12 H 1S 0.54104 141 2S 0.30637 142 13 H 1S 0.54065 143 2S 0.33336 144 14 O 1S 1.99235 145 2S 0.89848 146 2PX 0.90459 147 2PY 0.96627 148 2PZ 1.04405 149 3S 1.01129 150 3PX 0.48628 151 3PY 0.56108 152 3PZ 0.60069 153 4XX 0.00299 154 4YY -0.00142 155 4ZZ -0.00756 156 4XY 0.00877 157 4XZ 0.00463 158 4YZ 0.00583 159 15 O 1S 1.99235 160 2S 0.89849 161 2PX 0.90458 162 2PY 0.96625 163 2PZ 1.04401 164 3S 1.01134 165 3PX 0.48631 166 3PY 0.56112 167 3PZ 0.60066 168 4XX 0.00298 169 4YY -0.00142 170 4ZZ -0.00756 171 4XY 0.00877 172 4XZ 0.00463 173 4YZ 0.00583 174 16 H 1S 0.52886 175 2S 0.31108 176 17 H 1S 0.52886 177 2S 0.31107 178 18 H 1S 0.53316 179 2S 0.34212 180 19 H 1S 0.53316 181 2S 0.34211 182 20 H 1S 0.53342 183 2S 0.33923 184 21 H 1S 0.52925 185 2S 0.32172 186 22 H 1S 0.53342 187 2S 0.33924 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996745 0.371239 -0.035086 -0.023076 -0.040454 0.567570 2 C 0.371239 5.075067 0.329147 -0.035094 -0.030112 -0.024797 3 C -0.035086 0.329147 5.075081 0.371246 -0.024795 -0.030121 4 C -0.023076 -0.035094 0.371246 4.996726 0.567572 -0.040450 5 C -0.040454 -0.030112 -0.024795 0.567572 4.863712 0.513830 6 C 0.567570 -0.024797 -0.030121 -0.040450 0.513830 4.863729 7 H 0.005863 -0.000116 0.005622 -0.049072 0.366952 -0.050067 8 H -0.049076 0.005622 -0.000116 0.005862 -0.050068 0.366955 9 C 0.001062 0.000003 0.000003 0.001062 0.002093 0.002094 10 C -0.005095 -0.008674 -0.016331 0.108675 -0.014285 -0.027136 11 C 0.108656 -0.016329 -0.008676 -0.005096 -0.027137 -0.014272 12 H 0.000222 -0.000003 -0.000003 0.000222 -0.000026 -0.000026 13 H -0.000104 0.000003 0.000003 -0.000104 0.000173 0.000173 14 O -0.020441 0.000367 0.000171 -0.000062 0.002493 0.001621 15 O -0.000064 0.000172 0.000367 -0.020444 0.001626 0.002497 16 H 0.001566 0.000178 -0.002069 -0.025388 -0.000241 0.001156 17 H -0.025382 -0.002063 0.000177 0.001566 0.001155 -0.000241 18 H 0.000197 0.005215 -0.053193 0.361728 -0.038390 0.007059 19 H 0.361729 -0.053191 0.005215 0.000197 0.007059 -0.038391 20 H -0.037702 0.356917 -0.028745 0.001631 0.000899 0.003490 21 H -0.034295 0.368646 -0.035155 0.002203 0.001828 -0.005809 22 H 0.001627 -0.028743 0.356904 -0.037714 0.003488 0.000900 23 H 0.002207 -0.035151 0.368642 -0.034286 -0.005803 0.001826 7 8 9 10 11 12 1 C 0.005863 -0.049076 0.001062 -0.005095 0.108656 0.000222 2 C -0.000116 0.005622 0.000003 -0.008674 -0.016329 -0.000003 3 C 0.005622 -0.000116 0.000003 -0.016331 -0.008676 -0.000003 4 C -0.049072 0.005862 0.001062 0.108675 -0.005096 0.000222 5 C 0.366952 -0.050068 0.002093 -0.014285 -0.027137 -0.000026 6 C -0.050067 0.366955 0.002094 -0.027136 -0.014272 -0.000026 7 H 0.612021 -0.007056 0.000109 0.000045 0.000247 0.000087 8 H -0.007056 0.612025 0.000109 0.000247 0.000046 0.000087 9 C 0.000109 0.000109 4.653437 -0.062520 -0.062524 0.370052 10 C 0.000045 0.000247 -0.062520 4.925886 0.511377 0.005090 11 C 0.000247 0.000046 -0.062524 0.511377 4.925887 0.005088 12 H 0.000087 0.000087 0.370052 0.005090 0.005088 0.602998 13 H 0.000002 0.000002 0.344912 0.005053 0.005054 -0.067623 14 O -0.000013 0.000455 0.265697 -0.040907 0.232645 -0.034066 15 O 0.000456 -0.000013 0.265651 0.232631 -0.040900 -0.034064 16 H -0.000105 0.000012 0.005511 0.363408 -0.045561 -0.000316 17 H 0.000012 -0.000105 0.005511 -0.045549 0.363408 -0.000316 18 H -0.007911 -0.000146 -0.000074 -0.008924 0.000944 0.000003 19 H -0.000146 -0.007910 -0.000074 0.000944 -0.008926 0.000003 20 H 0.000016 -0.000185 -0.000011 0.000463 -0.005286 -0.000001 21 H -0.000002 -0.000064 0.000000 0.000388 0.002106 0.000000 22 H -0.000185 0.000016 -0.000011 -0.005290 0.000464 -0.000001 23 H -0.000064 -0.000002 0.000000 0.002106 0.000388 0.000000 13 14 15 16 17 18 1 C -0.000104 -0.020441 -0.000064 0.001566 -0.025382 0.000197 2 C 0.000003 0.000367 0.000172 0.000178 -0.002063 0.005215 3 C 0.000003 0.000171 0.000367 -0.002069 0.000177 -0.053193 4 C -0.000104 -0.000062 -0.020444 -0.025388 0.001566 0.361728 5 C 0.000173 0.002493 0.001626 -0.000241 0.001155 -0.038390 6 C 0.000173 0.001621 0.002497 0.001156 -0.000241 0.007059 7 H 0.000002 -0.000013 0.000456 -0.000105 0.000012 -0.007911 8 H 0.000002 0.000455 -0.000013 0.000012 -0.000105 -0.000146 9 C 0.344912 0.265697 0.265651 0.005511 0.005511 -0.000074 10 C 0.005053 -0.040907 0.232631 0.363408 -0.045549 -0.008924 11 C 0.005054 0.232645 -0.040900 -0.045561 0.363408 0.000944 12 H -0.067623 -0.034066 -0.034064 -0.000316 -0.000316 0.000003 13 H 0.685996 -0.050501 -0.050478 0.000723 0.000723 0.000000 14 O -0.050501 8.198859 -0.046032 0.002094 -0.034867 -0.000014 15 O -0.050478 -0.046032 8.198922 -0.034868 0.002095 0.000693 16 H 0.000723 0.002094 -0.034868 0.566980 -0.000241 0.000007 17 H 0.000723 -0.034867 0.002095 -0.000241 0.566952 -0.000045 18 H 0.000000 -0.000014 0.000693 0.000007 -0.000045 0.610157 19 H 0.000000 0.000695 -0.000014 -0.000045 0.000007 -0.000003 20 H 0.000001 0.000142 -0.000004 -0.000510 0.007909 -0.000165 21 H 0.000000 -0.000024 -0.000001 0.000014 -0.000275 -0.000109 22 H 0.000001 -0.000004 0.000142 0.007915 -0.000511 -0.001209 23 H 0.000000 -0.000001 -0.000024 -0.000275 0.000014 -0.000544 19 20 21 22 23 1 C 0.361729 -0.037702 -0.034295 0.001627 0.002207 2 C -0.053191 0.356917 0.368646 -0.028743 -0.035151 3 C 0.005215 -0.028745 -0.035155 0.356904 0.368642 4 C 0.000197 0.001631 0.002203 -0.037714 -0.034286 5 C 0.007059 0.000899 0.001828 0.003488 -0.005803 6 C -0.038391 0.003490 -0.005809 0.000900 0.001826 7 H -0.000146 0.000016 -0.000002 -0.000185 -0.000064 8 H -0.007910 -0.000185 -0.000064 0.000016 -0.000002 9 C -0.000074 -0.000011 0.000000 -0.000011 0.000000 10 C 0.000944 0.000463 0.000388 -0.005290 0.002106 11 C -0.008926 -0.005286 0.002106 0.000464 0.000388 12 H 0.000003 -0.000001 0.000000 -0.000001 0.000000 13 H 0.000000 0.000001 0.000000 0.000001 0.000000 14 O 0.000695 0.000142 -0.000024 -0.000004 -0.000001 15 O -0.000014 -0.000004 -0.000001 0.000142 -0.000024 16 H -0.000045 -0.000510 0.000014 0.007915 -0.000275 17 H 0.000007 0.007909 -0.000275 -0.000511 0.000014 18 H -0.000003 -0.000165 -0.000109 -0.001209 -0.000544 19 H 0.610149 -0.001214 -0.000540 -0.000165 -0.000109 20 H -0.001214 0.625229 -0.043447 -0.011486 0.004710 21 H -0.000540 -0.043447 0.601469 0.004712 -0.010679 22 H -0.000165 -0.011486 0.004712 0.625258 -0.043452 23 H -0.000109 0.004710 -0.010679 -0.043452 0.601472 Mulliken charges: 1 1 C -0.147908 2 C -0.278302 3 C -0.278289 4 C -0.147904 5 C -0.101569 6 C -0.101590 7 H 0.123306 8 H 0.123305 9 C 0.207904 10 C 0.078395 11 C 0.078398 12 H 0.152591 13 H 0.125994 14 O -0.478307 15 O -0.478347 16 H 0.160056 17 H 0.160067 18 H 0.124723 19 H 0.124731 20 H 0.127350 21 H 0.149032 22 H 0.127344 23 H 0.149024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023177 2 C -0.001920 3 C -0.001922 4 C -0.023182 5 C 0.021737 6 C 0.021714 9 C 0.486488 10 C 0.238451 11 C 0.238464 14 O -0.478307 15 O -0.478347 APT charges: 1 1 C 0.096337 2 C 0.094285 3 C 0.094288 4 C 0.096361 5 C -0.068037 6 C -0.068047 7 H 0.007997 8 H 0.007992 9 C 0.812954 10 C 0.311467 11 C 0.311525 12 H -0.052696 13 H -0.128407 14 O -0.647168 15 O -0.647058 16 H 0.010245 17 H 0.010287 18 H -0.023351 19 H -0.023334 20 H -0.045906 21 H -0.051914 22 H -0.045914 23 H -0.051909 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073004 2 C -0.003535 3 C -0.003535 4 C 0.073010 5 C -0.060040 6 C -0.060055 9 C 0.631851 10 C 0.321712 11 C 0.321813 14 O -0.647168 15 O -0.647058 Electronic spatial extent (au): = 1485.1701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= -0.0004 Z= -1.0845 Tot= 1.0920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5558 YY= -66.3027 ZZ= -62.1439 XY= 0.0000 XZ= -2.8226 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4450 YY= -2.3019 ZZ= 1.8569 XY= 0.0000 XZ= -2.8226 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7748 YYY= -0.0006 ZZZ= -0.8998 XYY= 4.0793 XXY= 0.0002 XXZ= 0.4483 XZZ= -11.0204 YZZ= 0.0003 YYZ= -2.8064 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9116 YYYY= -453.5153 ZZZZ= -374.8072 XXXY= -0.0010 XXXZ= -18.8656 YYYX= 0.0038 YYYZ= 0.0024 ZZZX= -10.3980 ZZZY= 0.0034 XXYY= -281.2240 XXZZ= -255.2255 YYZZ= -134.4987 XXYZ= -0.0039 YYXZ= -1.1851 ZZXY= -0.0011 N-N= 6.491468551447D+02 E-N=-2.463401632256D+03 KE= 4.958693175920D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168145 29.026246 2 O -19.168137 29.026374 3 O -10.286015 15.888299 4 O -10.237374 15.880867 5 O -10.236767 15.892190 6 O -10.185785 15.881675 7 O -10.185615 15.887769 8 O -10.185000 15.891302 9 O -10.184984 15.885116 10 O -10.169180 15.876564 11 O -10.168691 15.886139 12 O -1.102112 2.290442 13 O -1.006399 2.783777 14 O -0.830584 1.393777 15 O -0.761089 1.732925 16 O -0.735993 1.473513 17 O -0.729961 1.511912 18 O -0.641461 1.871421 19 O -0.607838 1.694723 20 O -0.606734 1.507142 21 O -0.585296 1.405901 22 O -0.528804 1.344223 23 O -0.500677 1.235759 24 O -0.494694 0.988474 25 O -0.470843 1.372470 26 O -0.453086 1.129506 27 O -0.451446 1.558116 28 O -0.439890 1.455880 29 O -0.408474 1.373780 30 O -0.397521 1.222901 31 O -0.388480 1.334858 32 O -0.379518 1.738555 33 O -0.362693 1.578361 34 O -0.351215 2.028710 35 O -0.345819 1.372069 36 O -0.328469 2.079834 37 O -0.322519 1.475546 38 O -0.317248 1.376127 39 O -0.274644 1.485848 40 O -0.196485 1.364439 41 O -0.190534 1.731132 42 V -0.004622 1.485897 43 V 0.015424 1.609484 44 V 0.081003 0.915256 45 V 0.109310 1.687673 46 V 0.112678 1.183788 47 V 0.119664 0.934119 48 V 0.130576 1.027789 49 V 0.133828 1.168322 50 V 0.145685 1.769702 51 V 0.154504 1.476387 52 V 0.169650 1.340668 53 V 0.171642 1.166404 54 V 0.175198 1.480202 55 V 0.180014 1.673683 56 V 0.197231 1.280090 57 V 0.203001 1.210245 58 V 0.212527 2.247537 59 V 0.242897 1.377449 60 V 0.243183 1.426317 61 V 0.247892 1.298415 62 V 0.305765 1.659868 63 V 0.317433 1.461580 64 V 0.328655 1.784672 65 V 0.375848 2.420404 66 V 0.435525 1.974875 67 V 0.470786 1.836131 68 V 0.482680 1.849405 69 V 0.487324 1.723468 70 V 0.505744 1.943977 71 V 0.530413 2.087073 72 V 0.534121 2.110634 73 V 0.546830 2.682813 74 V 0.570170 2.010556 75 V 0.573646 2.105230 76 V 0.582491 1.893069 77 V 0.582917 2.332943 78 V 0.605965 2.037549 79 V 0.626455 1.941505 80 V 0.646683 2.544732 81 V 0.651714 2.585730 82 V 0.680282 2.396425 83 V 0.691756 2.207293 84 V 0.725481 2.420020 85 V 0.738148 2.502915 86 V 0.747051 2.102130 87 V 0.763056 2.595553 88 V 0.804859 2.689966 89 V 0.812997 2.493139 90 V 0.824753 2.636536 91 V 0.835673 2.550323 92 V 0.847837 2.544141 93 V 0.849115 2.717468 94 V 0.859152 2.467372 95 V 0.866606 2.758916 96 V 0.882335 2.477308 97 V 0.888054 2.763374 98 V 0.891082 2.716588 99 V 0.897260 2.421026 100 V 0.904024 2.640238 101 V 0.919491 2.645959 102 V 0.950573 2.581713 103 V 0.962269 2.723179 104 V 0.973378 2.502376 105 V 0.985585 2.702606 106 V 1.011321 2.626313 107 V 1.053443 2.444035 108 V 1.076178 2.863275 109 V 1.120375 2.670571 110 V 1.129698 2.448466 111 V 1.140313 2.491315 112 V 1.148142 2.912247 113 V 1.199602 2.731415 114 V 1.202990 2.410040 115 V 1.251531 2.442991 116 V 1.289974 2.616223 117 V 1.314281 3.087019 118 V 1.329352 2.513798 119 V 1.399888 2.550911 120 V 1.415007 2.593719 121 V 1.441378 2.613885 122 V 1.462964 2.614755 123 V 1.486715 2.665855 124 V 1.533129 2.751259 125 V 1.563973 2.815352 126 V 1.584126 2.784689 127 V 1.628976 2.826425 128 V 1.644071 2.794736 129 V 1.679763 2.874879 130 V 1.732462 2.884024 131 V 1.746834 2.873340 132 V 1.759786 3.108736 133 V 1.792210 3.008123 134 V 1.857993 3.081138 135 V 1.870857 3.167679 136 V 1.893852 3.375120 137 V 1.898622 3.265876 138 V 1.944166 3.272782 139 V 1.961287 3.454012 140 V 1.963142 3.440330 141 V 1.988869 3.730960 142 V 2.013225 3.677333 143 V 2.015468 3.676711 144 V 2.023230 3.500534 145 V 2.059330 3.569038 146 V 2.077830 3.498476 147 V 2.098786 3.469617 148 V 2.113548 3.535539 149 V 2.181143 3.674624 150 V 2.183627 3.631349 151 V 2.237875 3.551328 152 V 2.261903 3.625778 153 V 2.278332 3.581271 154 V 2.279654 3.534008 155 V 2.316301 3.724544 156 V 2.318621 3.591509 157 V 2.372414 3.754137 158 V 2.414599 3.847216 159 V 2.448611 3.809463 160 V 2.459898 3.794871 161 V 2.464045 3.874308 162 V 2.482323 3.840104 163 V 2.510898 4.035223 164 V 2.550343 3.953529 165 V 2.590770 4.382726 166 V 2.633651 4.414862 167 V 2.648762 4.252934 168 V 2.674125 4.230538 169 V 2.691907 4.389529 170 V 2.701532 4.314724 171 V 2.754797 4.306979 172 V 2.767506 4.287416 173 V 2.803468 4.638637 174 V 2.888714 4.501862 175 V 2.896805 4.660179 176 V 2.943396 4.756902 177 V 3.132764 4.935457 178 V 3.137581 4.878357 179 V 4.011793 10.923700 180 V 4.124366 10.774132 181 V 4.127731 10.127340 182 V 4.223098 10.317800 183 V 4.288393 10.231917 184 V 4.360767 10.435676 185 V 4.379913 10.329861 186 V 4.448622 10.394592 187 V 4.508996 10.502688 188 V 4.603256 10.567459 189 V 4.870968 11.529724 Total kinetic energy from orbitals= 4.958693175920D+02 Exact polarizability: 113.356 0.002 96.186 1.772 0.000 95.221 Approx polarizability: 162.473 0.009 175.998 16.889 0.000 166.125 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 --- -520.8963 -6.4333 -4.7897 -4.5401 0.0002 0.0008 Low frequencies --- 0.0008 65.8982 111.3547 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1813393 6.7647272 5.4350859 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 -- -520.8963 65.8877 111.3540 Red. masses -- 7.0571 3.4203 2.2887 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5106 0.3416 1.2814 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 2 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 3 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 4 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 5 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.08 0.00 -0.02 6 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 7 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 8 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 9 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 10 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 11 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 12 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 13 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 14 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 15 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 16 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 17 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 18 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 19 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 20 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 21 1 0.06 0.02 -0.15 0.01 0.00 -0.33 0.01 0.00 0.08 22 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.07 0.00 0.03 23 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8501 162.6186 167.7750 Red. masses -- 4.4025 2.6035 4.6503 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0282 0.0369 1.0905 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 2 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 3 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 4 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 5 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 6 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 7 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 8 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 9 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 10 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 11 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 12 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 13 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 14 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 15 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 16 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 17 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 18 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 19 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 20 1 0.22 -0.16 0.11 -0.41 0.13 -0.09 -0.18 0.00 -0.01 21 1 0.20 0.18 0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 22 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 23 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 7 8 9 A A A Frequencies -- 232.5478 264.5690 391.1577 Red. masses -- 4.1717 4.1078 3.2721 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0748 0.7801 3.5588 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 2 6 -0.05 -0.12 -0.06 0.24 0.00 0.07 0.01 0.01 -0.10 3 6 0.05 -0.12 0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 4 6 -0.07 -0.06 -0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 5 6 -0.05 0.01 -0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 6 6 0.05 0.01 0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 7 1 -0.08 0.02 -0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 8 1 0.08 0.02 0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 9 6 0.00 -0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 10 6 -0.08 0.18 0.03 -0.08 0.01 0.07 0.11 0.00 0.17 11 6 0.08 0.18 -0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 12 1 0.00 -0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 13 1 0.00 -0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 14 8 0.20 0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 15 8 -0.20 0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 16 1 -0.15 0.25 0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 17 1 0.15 0.25 -0.05 -0.13 0.03 0.02 0.16 0.03 0.17 18 1 -0.01 -0.05 -0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 19 1 0.01 -0.05 0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 20 1 -0.28 -0.05 -0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 21 1 -0.02 -0.21 -0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 22 1 0.28 -0.05 0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 23 1 0.02 -0.21 0.29 0.18 0.01 0.29 0.05 0.02 -0.30 10 11 12 A A A Frequencies -- 527.5411 549.2830 582.5840 Red. masses -- 3.2817 5.4810 3.8361 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0242 0.0083 1.1306 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.05 -0.08 -0.06 0.16 -0.07 0.03 -0.04 2 6 0.01 0.02 -0.01 -0.16 0.21 0.14 -0.03 -0.01 0.00 3 6 -0.01 0.02 0.01 0.16 0.21 -0.14 0.03 -0.01 0.00 4 6 -0.09 -0.02 -0.05 0.08 -0.06 -0.16 0.07 0.03 0.04 5 6 0.23 0.03 0.08 0.07 -0.18 -0.20 -0.12 0.03 -0.02 6 6 -0.23 0.03 -0.08 -0.07 -0.18 0.20 0.12 0.03 0.02 7 1 0.52 0.08 0.21 0.04 -0.02 -0.31 -0.28 0.00 -0.09 8 1 -0.52 0.08 -0.21 -0.04 -0.02 0.31 0.28 0.00 0.09 9 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 10 6 0.12 -0.01 0.10 0.01 0.02 0.02 0.20 -0.01 0.22 11 6 -0.12 -0.01 -0.10 -0.01 0.02 -0.02 -0.20 -0.01 -0.22 12 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 13 1 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 14 8 0.03 -0.01 0.05 0.02 0.01 0.01 0.04 -0.01 0.09 15 8 -0.03 -0.01 -0.05 -0.02 0.01 -0.01 -0.04 -0.01 -0.09 16 1 0.05 -0.05 0.03 0.01 0.04 0.03 0.36 0.05 0.34 17 1 -0.05 -0.05 -0.03 -0.01 0.04 -0.03 -0.36 0.05 -0.34 18 1 0.04 0.00 0.02 -0.09 -0.07 0.09 0.04 0.03 -0.02 19 1 -0.04 0.00 -0.02 0.09 -0.07 -0.09 -0.04 0.03 0.02 20 1 -0.13 0.05 0.01 -0.25 0.16 0.18 0.10 -0.03 -0.01 21 1 0.07 0.03 -0.20 -0.17 0.13 0.06 -0.06 -0.02 0.16 22 1 0.13 0.05 -0.01 0.25 0.16 -0.18 -0.10 -0.03 0.01 23 1 -0.07 0.03 0.20 0.17 0.13 -0.06 0.06 -0.02 -0.16 13 14 15 A A A Frequencies -- 597.3788 700.9873 744.6028 Red. masses -- 5.4914 1.1697 6.5761 Frc consts -- 1.1546 0.3386 2.1482 IR Inten -- 2.4043 19.8510 1.5345 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 0.01 -0.01 0.04 -0.01 0.00 -0.01 0.00 2 6 0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 3 6 0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 0.01 0.01 4 6 0.02 -0.32 0.01 -0.01 -0.04 -0.01 0.00 0.01 0.00 5 6 -0.08 -0.03 0.22 0.05 0.01 0.01 0.03 0.00 0.01 6 6 -0.08 0.03 0.22 0.05 -0.01 0.01 0.03 0.00 0.01 7 1 -0.04 0.22 0.08 -0.37 -0.04 -0.18 -0.20 -0.05 -0.09 8 1 -0.04 -0.22 0.08 -0.37 0.04 -0.18 -0.20 0.05 -0.09 9 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.07 10 6 -0.06 0.02 -0.08 -0.01 -0.02 0.02 0.11 -0.03 -0.07 11 6 -0.06 -0.02 -0.08 -0.01 0.02 0.02 0.11 0.03 -0.07 12 1 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 0.12 13 1 0.00 0.00 -0.01 0.03 0.00 -0.02 -0.38 0.00 0.27 14 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 0.39 0.01 15 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 -0.39 0.01 16 1 -0.20 0.01 -0.15 0.25 0.06 0.20 -0.01 0.27 0.12 17 1 -0.20 -0.01 -0.15 0.25 -0.06 0.20 -0.01 -0.27 0.12 18 1 0.08 -0.31 -0.01 -0.40 -0.10 -0.21 -0.17 -0.02 -0.07 19 1 0.08 0.31 -0.01 -0.40 0.10 -0.21 -0.17 0.02 -0.07 20 1 -0.08 -0.04 -0.05 0.00 -0.02 0.00 -0.06 0.02 0.01 21 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 22 1 -0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 -0.02 0.01 23 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 16 17 18 A A A Frequencies -- 781.1887 817.5823 818.3820 Red. masses -- 1.1467 1.6039 1.5529 Frc consts -- 0.4123 0.6317 0.6128 IR Inten -- 15.4328 0.9132 26.6287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 2 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 3 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 4 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 5 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 6 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 7 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.14 -0.05 0.00 8 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 11 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 12 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 14 8 0.00 0.01 0.00 0.03 0.04 -0.02 0.01 -0.03 -0.01 15 8 0.00 -0.01 0.00 -0.03 0.04 0.02 -0.01 -0.03 0.01 16 1 0.38 0.18 0.33 0.01 -0.02 0.05 -0.40 -0.20 -0.48 17 1 0.38 -0.18 0.33 -0.01 -0.02 -0.05 0.40 -0.20 0.48 18 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 19 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 20 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 21 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 22 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 23 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 19 20 21 A A A Frequencies -- 837.5953 849.3881 866.7976 Red. masses -- 1.9906 1.6203 3.8469 Frc consts -- 0.8228 0.6888 1.7029 IR Inten -- 0.6363 1.7945 11.9639 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.05 0.06 0.06 -0.01 0.01 -0.03 0.00 2 6 -0.02 0.12 0.13 -0.11 0.08 0.02 -0.01 0.00 -0.01 3 6 -0.02 -0.12 0.13 -0.11 -0.08 0.02 0.01 0.00 0.01 4 6 0.01 -0.07 -0.05 0.06 -0.06 -0.01 -0.01 -0.03 0.00 5 6 0.02 -0.01 -0.06 0.04 -0.01 -0.01 0.04 0.01 0.03 6 6 0.02 0.01 -0.06 0.04 0.01 -0.01 -0.04 0.01 -0.03 7 1 0.09 0.02 -0.05 -0.26 0.01 -0.19 -0.14 -0.01 -0.05 8 1 0.09 -0.02 -0.04 -0.26 -0.01 -0.19 0.14 -0.01 0.05 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 10 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.20 -0.09 11 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.20 0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 13 1 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.03 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 16 1 0.10 0.06 0.09 -0.17 -0.10 -0.15 0.31 0.38 0.16 17 1 0.10 -0.06 0.09 -0.17 0.10 -0.15 -0.31 0.38 -0.16 18 1 0.17 -0.06 -0.12 0.23 -0.04 0.00 -0.21 -0.06 -0.11 19 1 0.17 0.06 -0.12 0.23 0.04 0.00 0.21 -0.06 0.11 20 1 -0.34 0.41 0.08 0.18 -0.16 0.06 0.02 0.00 -0.01 21 1 -0.04 -0.18 -0.22 -0.09 0.31 0.29 -0.02 0.01 0.04 22 1 -0.34 -0.41 0.08 0.18 0.16 0.06 -0.02 0.00 0.01 23 1 -0.04 0.18 -0.22 -0.09 -0.31 0.29 0.02 0.01 -0.04 22 23 24 A A A Frequencies -- 925.8667 961.4644 961.7366 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6577 0.1782 0.7985 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.03 0.08 0.00 0.01 -0.02 -0.10 0.00 2 6 -0.10 -0.04 0.11 -0.02 0.04 0.01 -0.07 0.04 0.01 3 6 0.10 -0.04 -0.11 -0.02 -0.03 0.01 0.07 0.04 -0.01 4 6 -0.08 0.13 0.03 0.08 0.00 0.01 0.01 -0.10 0.00 5 6 -0.02 -0.04 0.05 -0.06 0.02 -0.01 -0.12 0.04 0.03 6 6 0.02 -0.04 -0.05 -0.05 -0.02 -0.01 0.13 0.04 -0.03 7 1 0.10 -0.23 0.24 0.32 0.09 0.14 0.53 0.12 0.32 8 1 -0.10 -0.23 -0.24 0.31 -0.09 0.13 -0.54 0.12 -0.32 9 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 10 6 -0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 11 6 0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 12 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 13 1 0.00 0.02 0.00 -0.02 0.00 0.01 0.00 -0.02 0.00 14 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 15 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 16 1 0.05 0.03 0.06 -0.08 -0.16 -0.12 0.04 0.01 -0.01 17 1 -0.05 0.03 -0.06 -0.09 0.16 -0.12 -0.03 0.00 0.01 18 1 -0.26 0.11 0.08 -0.40 -0.08 -0.35 -0.04 -0.11 -0.11 19 1 0.26 0.11 -0.08 -0.40 0.08 -0.35 0.05 -0.11 0.12 20 1 -0.21 -0.25 0.21 0.01 -0.03 0.03 0.09 0.06 -0.03 21 1 -0.16 -0.21 0.12 0.02 0.15 0.01 -0.08 0.07 0.11 22 1 0.21 -0.25 -0.21 0.01 0.03 0.03 -0.09 0.06 0.03 23 1 0.16 -0.21 -0.12 0.02 -0.15 0.01 0.08 0.08 -0.11 25 26 27 A A A Frequencies -- 972.1376 1008.1348 1016.9075 Red. masses -- 3.5436 1.7773 5.8213 Frc consts -- 1.9731 1.0642 3.5468 IR Inten -- 62.0420 6.3550 2.2961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.06 -0.08 0.02 -0.03 -0.02 -0.02 2 6 -0.03 0.02 0.01 -0.06 0.03 0.06 0.02 0.03 -0.01 3 6 0.03 0.02 -0.01 0.06 0.03 -0.06 0.02 -0.03 -0.01 4 6 0.00 -0.04 -0.01 -0.06 -0.08 -0.02 -0.03 0.02 -0.02 5 6 -0.02 0.02 0.02 0.00 0.06 0.10 0.01 0.04 0.03 6 6 0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 -0.04 0.03 7 1 -0.01 0.02 0.02 -0.33 -0.04 -0.01 -0.08 0.05 -0.02 8 1 0.01 0.02 -0.02 0.33 -0.04 0.01 -0.08 -0.05 -0.02 9 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 -0.14 10 6 -0.05 0.00 0.08 -0.02 -0.02 -0.02 -0.21 -0.04 0.18 11 6 0.05 0.00 -0.08 0.02 -0.02 0.02 -0.21 0.04 0.18 12 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 -0.16 13 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 -0.20 14 8 0.06 -0.17 0.02 -0.01 0.02 0.00 0.00 0.18 -0.07 15 8 -0.06 -0.17 -0.02 0.01 0.02 0.00 0.00 -0.18 -0.07 16 1 -0.38 0.25 0.15 0.12 0.01 0.07 -0.22 -0.12 0.13 17 1 0.38 0.25 -0.15 -0.12 0.01 -0.07 -0.23 0.12 0.13 18 1 0.07 -0.03 0.00 0.51 0.01 0.25 0.12 0.05 -0.04 19 1 -0.07 -0.03 0.00 -0.51 0.01 -0.25 0.11 -0.05 -0.04 20 1 0.02 0.03 0.00 -0.04 0.00 0.07 0.05 0.09 -0.05 21 1 -0.02 0.03 0.02 -0.05 0.05 0.05 -0.01 -0.04 0.02 22 1 -0.02 0.03 0.00 0.04 0.00 -0.07 0.05 -0.09 -0.05 23 1 0.02 0.03 -0.02 0.05 0.05 -0.05 -0.01 0.04 0.02 28 29 30 A A A Frequencies -- 1024.9452 1051.8536 1072.3270 Red. masses -- 2.8540 2.0157 1.8905 Frc consts -- 1.7665 1.3140 1.2808 IR Inten -- 4.6102 5.3937 82.6378 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.04 -0.08 -0.04 -0.04 0.04 -0.01 0.01 2 6 -0.03 -0.15 0.05 0.10 0.01 0.14 -0.01 0.01 0.01 3 6 -0.03 0.15 0.05 -0.10 0.01 -0.14 -0.01 -0.01 0.01 4 6 0.04 -0.14 0.04 0.08 -0.04 0.04 0.04 0.01 0.01 5 6 0.01 -0.12 -0.13 -0.04 0.02 0.05 -0.01 -0.03 -0.01 6 6 0.01 0.12 -0.13 0.04 0.02 -0.05 -0.01 0.03 -0.01 7 1 0.17 -0.11 -0.07 -0.06 0.02 0.04 0.03 -0.10 0.05 8 1 0.17 0.11 -0.07 0.06 0.02 -0.04 0.03 0.10 0.05 9 6 0.03 0.00 -0.02 0.00 0.01 0.00 0.13 0.00 -0.01 10 6 -0.02 -0.02 0.03 0.03 0.01 -0.01 0.06 0.10 -0.05 11 6 -0.02 0.02 0.03 -0.03 0.01 0.01 0.06 -0.10 -0.05 12 1 0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 13 1 0.03 0.00 -0.01 0.00 -0.04 0.00 0.20 0.00 -0.11 14 8 0.01 0.02 -0.01 0.01 0.00 -0.01 -0.09 0.00 0.03 15 8 0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.09 0.00 0.03 16 1 -0.05 -0.10 -0.04 0.01 -0.01 -0.03 -0.27 0.52 0.16 17 1 -0.05 0.10 -0.04 -0.01 -0.01 0.03 -0.27 -0.52 0.16 18 1 -0.19 -0.16 0.33 -0.12 -0.07 -0.08 -0.13 -0.02 -0.06 19 1 -0.19 0.16 0.33 0.12 -0.07 0.08 -0.13 0.02 -0.06 20 1 -0.18 -0.30 0.14 -0.40 0.13 0.19 -0.02 -0.05 0.04 21 1 -0.04 -0.18 0.05 0.21 -0.05 -0.40 0.05 0.14 -0.04 22 1 -0.18 0.30 0.14 0.40 0.13 -0.19 -0.02 0.05 0.04 23 1 -0.04 0.18 0.05 -0.21 -0.05 0.40 0.05 -0.14 -0.04 31 32 33 A A A Frequencies -- 1080.1760 1111.3730 1163.9830 Red. masses -- 3.0186 1.7462 1.5059 Frc consts -- 2.0751 1.2707 1.2021 IR Inten -- 1.4129 4.7904 9.4779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 2 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 5 6 -0.01 0.00 0.01 0.00 0.10 0.04 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 7 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 8 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 9 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 10 6 -0.13 0.00 0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 11 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 12 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 13 1 0.00 0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 14 8 -0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 15 8 0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 16 1 -0.60 -0.07 -0.07 -0.05 0.08 0.02 0.08 -0.13 -0.07 17 1 0.60 -0.07 0.08 -0.05 -0.08 0.02 0.07 0.13 -0.07 18 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 19 1 -0.02 -0.01 0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 20 1 -0.03 0.03 0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 21 1 0.01 -0.03 -0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 22 1 0.03 0.03 -0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 23 1 -0.01 -0.03 0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 34 35 36 A A A Frequencies -- 1187.6570 1191.3318 1198.8205 Red. masses -- 1.1798 1.1627 1.9755 Frc consts -- 0.9805 0.9723 1.6728 IR Inten -- 65.5479 0.0073 235.2721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 -0.04 -0.06 0.01 0.00 0.00 2 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.02 -0.02 -0.04 0.06 0.01 0.00 0.00 5 6 0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 6 6 0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 7 1 0.06 0.37 -0.22 0.06 0.36 -0.21 0.03 0.21 -0.13 8 1 0.06 -0.37 -0.22 -0.06 0.36 0.21 0.03 -0.21 -0.13 9 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 0.06 10 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 11 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 12 1 0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 0.04 13 1 -0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 -0.05 14 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 15 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 -0.08 16 1 0.03 -0.06 -0.07 -0.03 0.00 -0.01 -0.37 0.35 0.20 17 1 0.03 0.06 -0.07 0.03 0.00 0.01 -0.36 -0.35 0.20 18 1 -0.22 -0.02 0.34 -0.24 -0.05 0.49 -0.13 -0.01 0.19 19 1 -0.22 0.02 0.34 0.24 -0.05 -0.49 -0.13 0.01 0.19 20 1 0.14 0.28 -0.14 -0.02 -0.07 0.03 0.05 0.12 -0.05 21 1 -0.03 -0.01 0.04 -0.04 -0.09 0.02 0.04 0.10 -0.02 22 1 0.14 -0.28 -0.14 0.02 -0.07 -0.03 0.05 -0.12 -0.05 23 1 -0.03 0.01 0.04 0.04 -0.09 -0.02 0.04 -0.10 -0.02 37 38 39 A A A Frequencies -- 1212.6367 1233.9251 1290.5952 Red. masses -- 1.0771 1.1030 1.0922 Frc consts -- 0.9332 0.9895 1.0718 IR Inten -- 0.3236 4.8176 3.6957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 3 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.01 -0.03 4 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 7 1 0.00 0.01 0.00 0.02 0.17 -0.09 0.01 -0.02 0.01 8 1 0.00 0.01 0.00 0.02 -0.17 -0.09 -0.01 -0.02 -0.01 9 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 11 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 12 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 14 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 15 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 16 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 -0.03 0.06 0.04 17 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 0.03 0.06 -0.04 18 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 0.01 -0.01 19 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 0.01 0.01 20 1 0.00 0.00 0.00 -0.15 -0.22 0.15 0.09 0.42 -0.14 21 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.48 0.15 22 1 0.00 0.00 0.00 -0.15 0.22 0.15 -0.09 0.42 0.14 23 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.48 -0.15 40 41 42 A A A Frequencies -- 1305.0059 1324.0265 1370.2939 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8490 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 2 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 3 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 4 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 5 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 6 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 7 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 8 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 11 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 8 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.36 -0.46 -0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 17 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 0.00 0.00 18 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 19 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 20 1 0.00 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 21 1 -0.02 -0.06 0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 22 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 23 1 0.02 -0.07 -0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 43 44 45 A A A Frequencies -- 1405.1458 1459.6098 1461.2395 Red. masses -- 1.5824 1.3463 2.8438 Frc consts -- 1.8408 1.6899 3.5777 IR Inten -- 2.7877 5.4385 58.7231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.08 0.00 0.00 0.00 0.06 -0.06 -0.05 2 6 0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 3 6 -0.06 0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 4 6 0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 0.06 -0.05 5 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 0.05 6 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 0.09 0.05 7 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 0.12 -0.08 8 1 0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 -0.12 -0.08 9 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.03 10 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.23 0.01 11 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.23 0.01 12 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 13 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 14 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 15 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 16 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.41 -0.16 -0.18 17 1 0.00 0.00 0.00 0.11 0.15 -0.05 0.41 0.16 -0.17 18 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 -0.18 0.04 0.10 19 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 -0.18 -0.04 0.10 20 1 -0.11 -0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 0.10 21 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 -0.12 -0.24 0.05 22 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 0.10 23 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 -0.12 0.24 0.05 46 47 48 A A A Frequencies -- 1483.5659 1518.1595 1539.0026 Red. masses -- 1.8468 1.0984 1.2156 Frc consts -- 2.3949 1.4916 1.6964 IR Inten -- 9.6810 0.8050 9.8813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 2 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 3 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 4 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 5 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 6 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 7 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 8 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 11 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 13 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 17 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 18 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 19 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 20 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 21 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 22 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 23 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 49 50 51 A A A Frequencies -- 1568.9619 1573.4257 1613.1594 Red. masses -- 2.6798 1.2376 3.8027 Frc consts -- 3.8867 1.8051 5.8303 IR Inten -- 18.6578 1.1541 1.7839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 2 6 -0.02 -0.02 0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 3 6 -0.02 0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 4 6 -0.03 -0.08 0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 5 6 0.02 0.18 -0.09 0.00 -0.05 0.02 -0.07 -0.12 0.22 6 6 0.02 -0.18 -0.09 0.00 0.05 0.02 0.07 -0.12 -0.21 7 1 -0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 8 1 -0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 9 6 -0.06 0.00 0.03 -0.08 0.00 0.03 0.00 0.00 0.00 10 6 0.00 0.13 0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 11 6 0.00 -0.13 0.01 0.01 0.05 -0.01 0.01 0.00 0.00 12 1 0.39 0.00 0.13 0.66 0.00 0.19 0.00 0.00 0.00 13 1 0.24 0.00 -0.36 0.38 0.00 -0.57 0.00 0.00 0.00 14 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.08 -0.05 -0.13 -0.04 0.02 0.04 0.02 0.01 0.02 17 1 0.08 0.05 -0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 18 1 0.03 -0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 19 1 0.03 0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 20 1 0.31 -0.01 -0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 21 1 0.06 -0.04 -0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 22 1 0.31 0.01 -0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 23 1 0.06 0.04 -0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 52 53 54 A A A Frequencies -- 2966.6740 3016.5045 3032.3313 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5606 5.6902 5.7452 IR Inten -- 203.6870 36.2127 76.4666 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 -0.04 0.03 0.02 0.03 -0.03 -0.02 3 6 0.00 0.00 0.00 0.04 0.03 -0.02 0.03 0.03 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.79 0.00 0.58 0.00 0.00 0.00 0.01 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 19 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 20 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 0.10 0.15 0.41 21 1 0.01 0.00 0.00 0.53 -0.18 0.15 -0.50 0.17 -0.15 22 1 0.00 0.00 -0.01 0.09 -0.13 0.36 0.10 -0.16 0.43 23 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 -0.48 -0.16 -0.14 55 56 57 A A A Frequencies -- 3033.4219 3058.2863 3111.6045 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2509 IR Inten -- 3.7553 54.7714 40.9523 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 -0.04 -0.01 -0.05 0.04 0.00 0.05 0.00 0.00 0.00 3 6 0.04 -0.01 0.05 0.04 0.00 0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 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 0.01 0.00 -0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.11 0.21 0.55 -0.10 -0.19 -0.49 0.00 0.00 0.00 21 1 0.35 -0.13 0.08 -0.42 0.15 -0.10 0.00 0.00 0.00 22 1 -0.11 0.20 -0.53 -0.10 0.19 -0.49 0.00 0.00 0.00 23 1 -0.37 -0.13 -0.09 -0.42 -0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3571 3163.3336 3182.8144 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0121 2.4048 29.6753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 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 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 5 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.04 6 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 7 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 -0.26 0.31 0.49 8 1 -0.13 -0.16 0.24 0.09 0.11 -0.16 0.26 0.31 -0.49 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.63 -0.03 -0.09 0.66 -0.03 -0.04 0.31 -0.02 19 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 0.04 0.31 0.02 20 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 21 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 23 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6465 3240.2135 3259.5967 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7379 6.9027 IR Inten -- 25.2823 0.3594 8.2322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.27 -0.34 0.51 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 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 11 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.21 -0.43 0.52 0.20 0.44 -0.51 17 1 0.00 0.00 0.00 0.21 -0.43 -0.51 0.20 -0.44 -0.51 18 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 19 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 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 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.864111806.458031945.97980 X 0.99964 -0.00001 -0.02683 Y 0.00001 1.00000 -0.00001 Z 0.02683 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): 1.95347 0.99905 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507888.5 (Joules/Mol) 121.38826 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.80 160.21 189.70 233.97 241.39 (Kelvin) 334.58 380.66 562.79 759.01 790.29 838.21 859.49 1008.56 1071.32 1123.95 1176.32 1177.47 1205.11 1222.08 1247.13 1332.11 1383.33 1383.72 1398.69 1450.48 1463.10 1474.67 1513.38 1542.84 1554.13 1599.02 1674.71 1708.77 1714.06 1724.83 1744.71 1775.34 1856.88 1877.61 1904.98 1971.54 2021.69 2100.05 2102.40 2134.52 2184.29 2214.28 2257.38 2263.81 2320.97 4268.38 4340.07 4362.84 4364.41 4400.19 4476.90 4547.04 4551.33 4579.35 4602.13 4661.94 4689.83 Zero-point correction= 0.193445 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158440 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332146 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.670 95.627 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 25.095 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.245 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.625 1.882 2.460 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 0.132644D-72 -72.877311 -167.806210 Total V=0 0.126123D+17 16.100795 37.073451 Vib (Bot) 0.278918D-86 -86.554524 -199.299156 Vib (Bot) 1 0.313191D+01 0.495810 1.141644 Vib (Bot) 2 0.183875D+01 0.264523 0.609087 Vib (Bot) 3 0.154547D+01 0.189060 0.435328 Vib (Bot) 4 0.124218D+01 0.094185 0.216868 Vib (Bot) 5 0.120204D+01 0.079917 0.184016 Vib (Bot) 6 0.846011D+00 -0.072624 -0.167223 Vib (Bot) 7 0.732482D+00 -0.135203 -0.311316 Vib (Bot) 8 0.458593D+00 -0.338572 -0.779592 Vib (Bot) 9 0.303853D+00 -0.517336 -1.191211 Vib (Bot) 10 0.285901D+00 -0.543784 -1.252110 Vib (Bot) 11 0.260885D+00 -0.583550 -1.343674 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383770 Vib (V=0) 0.265205D+03 2.423582 5.580504 Vib (V=0) 1 0.367157D+01 0.564852 1.300620 Vib (V=0) 2 0.240552D+01 0.381209 0.877767 Vib (V=0) 3 0.212434D+01 0.327224 0.753460 Vib (V=0) 4 0.183903D+01 0.264590 0.609241 Vib (V=0) 5 0.180188D+01 0.255726 0.588830 Vib (V=0) 6 0.148272D+01 0.171058 0.393877 Vib (V=0) 7 0.138687D+01 0.142034 0.327046 Vib (V=0) 8 0.117846D+01 0.071315 0.164208 Vib (V=0) 9 0.108509D+01 0.035465 0.081660 Vib (V=0) 10 0.107597D+01 0.031799 0.073221 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 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 0.645110D+06 5.809634 13.377176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000699 0.000000408 -0.000004100 2 6 -0.000001418 0.000000206 -0.000001476 3 6 0.000001400 0.000003013 -0.000001734 4 6 -0.000005393 -0.000002252 0.000006238 5 6 0.000004943 0.000000701 -0.000004218 6 6 -0.000002089 -0.000000565 0.000000182 7 1 -0.000002835 -0.000000724 0.000000871 8 1 -0.000001764 -0.000000443 -0.000000126 9 6 -0.000002552 -0.000051099 0.000004945 10 6 -0.000008501 0.000000399 -0.000014004 11 6 0.000011440 -0.000005284 0.000012572 12 1 -0.000000694 0.000004832 0.000002658 13 1 0.000001820 -0.000007456 0.000003535 14 8 -0.000026674 0.000032361 -0.000002019 15 8 0.000029713 0.000031547 -0.000001589 16 1 -0.000006554 -0.000003313 0.000005134 17 1 0.000005595 -0.000002914 -0.000002866 18 1 0.000002451 0.000000194 -0.000001691 19 1 -0.000001693 0.000000261 0.000002834 20 1 0.000001474 -0.000000790 -0.000001450 21 1 -0.000000149 -0.000000259 -0.000001705 22 1 0.000000755 0.000000358 -0.000001048 23 1 0.000000028 0.000000818 -0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051099 RMS 0.000010287 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032196 RMS 0.000004157 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 --- -0.03048 0.00063 0.00209 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 0.05213 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08442 0.09061 Eigenvalues --- 0.09928 0.10479 0.10637 0.11630 0.11815 Eigenvalues --- 0.11895 0.13272 0.14273 0.18201 0.19477 Eigenvalues --- 0.24539 0.25587 0.26776 0.27962 0.28371 Eigenvalues --- 0.31353 0.31973 0.32373 0.32974 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37096 0.37099 0.40582 Eigenvalues --- 0.42545 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R12 R3 D75 D73 D79 1 -0.56947 -0.56940 0.17310 -0.17305 -0.15259 D82 D43 D10 D34 D1 1 0.15252 -0.12041 0.12040 0.11464 -0.11463 Angle between quadratic step and forces= 78.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028947 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R2 2.61304 0.00000 0.00000 0.00002 0.00002 2.61306 R3 4.34842 0.00000 0.00000 -0.00010 -0.00010 4.34833 R4 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R5 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R6 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R7 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R8 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R9 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R12 4.34830 0.00000 0.00000 0.00002 0.00002 4.34832 R13 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R14 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66722 R15 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.06653 0.00000 0.00000 0.00002 0.00002 2.06655 R18 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R19 2.68424 0.00003 0.00000 0.00016 0.00016 2.68440 R20 2.68452 -0.00003 0.00000 -0.00013 -0.00013 2.68440 R21 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.63212 0.00001 0.00000 0.00001 0.00001 2.63212 R23 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R24 2.63218 -0.00001 0.00000 -0.00006 -0.00006 2.63212 R25 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 A1 2.10605 0.00000 0.00000 0.00002 0.00002 2.10607 A2 1.64395 0.00000 0.00000 -0.00002 -0.00002 1.64393 A3 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A4 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A5 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A6 1.73618 0.00000 0.00000 0.00008 0.00008 1.73626 A7 1.96919 0.00000 0.00000 -0.00002 -0.00002 1.96917 A8 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A9 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A10 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A11 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A12 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A13 1.96916 0.00000 0.00000 0.00001 0.00001 1.96918 A14 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A15 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A16 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A17 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A18 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A19 2.10611 0.00000 0.00000 -0.00004 -0.00004 2.10607 A20 1.64391 0.00000 0.00000 0.00002 0.00002 1.64394 A21 2.02366 0.00000 0.00000 0.00003 0.00003 2.02368 A22 1.69846 0.00000 0.00000 0.00004 0.00004 1.69849 A23 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A24 1.73633 0.00000 0.00000 -0.00007 -0.00007 1.73626 A25 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A26 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A27 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A28 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A29 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A30 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A31 1.93009 0.00000 0.00000 -0.00005 -0.00005 1.93005 A32 1.91229 0.00000 0.00000 -0.00008 -0.00008 1.91220 A33 1.91212 0.00000 0.00000 0.00008 0.00008 1.91220 A34 1.91793 0.00001 0.00000 0.00002 0.00002 1.91795 A35 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A36 1.87256 0.00000 0.00000 0.00004 0.00004 1.87260 A37 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A38 1.78483 0.00000 0.00000 0.00001 0.00001 1.78483 A39 1.54609 0.00000 0.00000 -0.00004 -0.00004 1.54605 A40 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A41 2.22082 0.00000 0.00000 0.00007 0.00007 2.22089 A42 2.03268 0.00000 0.00000 -0.00004 -0.00004 2.03264 A43 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A44 1.78476 0.00000 0.00000 0.00008 0.00008 1.78483 A45 1.54600 0.00000 0.00000 0.00005 0.00005 1.54605 A46 1.90151 0.00000 0.00000 0.00004 0.00004 1.90156 A47 2.22098 0.00000 0.00000 -0.00009 -0.00009 2.22089 A48 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A49 1.84716 -0.00001 0.00000 0.00005 0.00005 1.84721 A50 1.84707 0.00001 0.00000 0.00014 0.00014 1.84721 D1 -0.55072 0.00000 0.00000 0.00024 0.00024 -0.55047 D2 -2.72568 0.00000 0.00000 0.00026 0.00026 -2.72542 D3 1.55784 0.00000 0.00000 0.00025 0.00025 1.55809 D4 1.21319 0.00000 0.00000 0.00023 0.00023 1.21342 D5 -0.96177 0.00000 0.00000 0.00025 0.00025 -0.96153 D6 -2.96143 0.00000 0.00000 0.00024 0.00024 -2.96120 D7 3.00503 0.00000 0.00000 0.00031 0.00031 3.00534 D8 0.83006 0.00000 0.00000 0.00033 0.00033 0.83039 D9 -1.16960 0.00000 0.00000 0.00032 0.00032 -1.16928 D10 0.58090 0.00000 0.00000 0.00006 0.00006 0.58096 D11 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81018 D12 -1.15242 0.00000 0.00000 0.00008 0.00008 -1.15234 D13 1.73966 0.00000 0.00000 0.00004 0.00004 1.73970 D14 -2.98724 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D15 -0.09516 0.00000 0.00000 -0.00004 -0.00004 -0.09520 D16 -1.12729 0.00000 0.00000 0.00023 0.00023 -1.12706 D17 -3.12516 0.00000 0.00000 0.00014 0.00014 -3.12502 D18 1.11959 0.00000 0.00000 0.00016 0.00016 1.11975 D19 0.99626 0.00000 0.00000 0.00025 0.00025 0.99651 D20 -1.00161 0.00000 0.00000 0.00016 0.00016 -1.00145 D21 -3.04004 0.00000 0.00000 0.00018 0.00018 -3.03986 D22 3.11042 0.00000 0.00000 0.00023 0.00023 3.11066 D23 1.11256 0.00000 0.00000 0.00014 0.00014 1.11270 D24 -0.92587 0.00000 0.00000 0.00016 0.00016 -0.92572 D25 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D26 -2.16692 0.00000 0.00000 -0.00040 -0.00040 -2.16732 D27 2.09772 0.00000 0.00000 -0.00040 -0.00040 2.09731 D28 2.16771 0.00000 0.00000 -0.00040 -0.00040 2.16731 D29 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D30 -2.01813 0.00000 0.00000 -0.00043 -0.00043 -2.01855 D31 -2.09692 0.00000 0.00000 -0.00040 -0.00040 -2.09732 D32 2.01897 0.00000 0.00000 -0.00043 -0.00043 2.01855 D33 0.00042 0.00000 0.00000 -0.00043 -0.00043 0.00000 D34 0.55019 0.00000 0.00000 0.00028 0.00028 0.55048 D35 -1.21366 0.00000 0.00000 0.00024 0.00024 -1.21342 D36 -3.00563 0.00000 0.00000 0.00029 0.00029 -3.00534 D37 2.72513 0.00000 0.00000 0.00030 0.00030 2.72543 D38 0.96128 0.00000 0.00000 0.00025 0.00025 0.96153 D39 -0.83069 0.00000 0.00000 0.00031 0.00031 -0.83039 D40 -1.55839 0.00000 0.00000 0.00030 0.00030 -1.55809 D41 2.96095 0.00000 0.00000 0.00025 0.00025 2.96120 D42 1.16897 0.00000 0.00000 0.00031 0.00031 1.16928 D43 -0.58098 0.00000 0.00000 0.00001 0.00001 -0.58096 D44 2.81029 0.00000 0.00000 -0.00011 -0.00011 2.81018 D45 1.15229 0.00000 0.00000 0.00005 0.00005 1.15235 D46 -1.73963 0.00000 0.00000 -0.00007 -0.00007 -1.73970 D47 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D48 0.09532 0.00000 0.00000 -0.00012 -0.00012 0.09520 D49 1.12683 0.00000 0.00000 0.00023 0.00023 1.12706 D50 3.12479 0.00000 0.00000 0.00023 0.00023 3.12502 D51 -1.11993 0.00000 0.00000 0.00018 0.00018 -1.11975 D52 -0.99677 0.00000 0.00000 0.00027 0.00027 -0.99651 D53 1.00119 0.00000 0.00000 0.00026 0.00026 1.00145 D54 3.03966 0.00000 0.00000 0.00021 0.00021 3.03987 D55 -3.11091 0.00000 0.00000 0.00025 0.00025 -3.11066 D56 -1.11295 0.00000 0.00000 0.00025 0.00025 -1.11270 D57 0.92552 0.00000 0.00000 0.00020 0.00020 0.92572 D58 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D59 -2.89285 0.00000 0.00000 -0.00014 -0.00014 -2.89298 D60 2.89304 0.00000 0.00000 -0.00005 -0.00005 2.89298 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -2.37668 0.00000 0.00000 0.00064 0.00064 -2.37604 D63 1.78251 0.00000 0.00000 0.00073 0.00073 1.78325 D64 -0.30216 0.00000 0.00000 0.00072 0.00072 -0.30144 D65 2.37688 0.00000 0.00000 -0.00085 -0.00085 2.37604 D66 -1.78239 -0.00001 0.00000 -0.00086 -0.00086 -1.78325 D67 0.30226 0.00000 0.00000 -0.00082 -0.00082 0.30144 D68 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D69 1.91812 0.00000 0.00000 -0.00018 -0.00018 1.91794 D70 -1.77251 0.00000 0.00000 -0.00034 -0.00034 -1.77285 D71 -1.91764 0.00000 0.00000 -0.00030 -0.00030 -1.91794 D72 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D73 2.59273 0.00000 0.00000 -0.00034 -0.00034 2.59239 D74 1.77318 0.00000 0.00000 -0.00033 -0.00033 1.77285 D75 -2.59218 0.00000 0.00000 -0.00022 -0.00022 -2.59239 D76 0.00038 0.00000 0.00000 -0.00037 -0.00037 0.00000 D77 -2.16127 0.00000 0.00000 0.00062 0.00062 -2.16065 D78 -0.18777 0.00000 0.00000 0.00060 0.00060 -0.18717 D79 2.47107 0.00000 0.00000 0.00067 0.00067 2.47174 D80 2.16092 0.00000 0.00000 -0.00026 -0.00026 2.16065 D81 0.18751 0.00000 0.00000 -0.00034 -0.00034 0.18717 D82 -2.47157 0.00000 0.00000 -0.00017 -0.00017 -2.47174 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001485 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.614691D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,11) 2.3011 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5577 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0983 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0987 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R9 R(3,22) 1.0983 -DE/DX = 0.0 ! ! R10 R(3,23) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R12 R(4,10) 2.301 -DE/DX = 0.0 ! ! R13 R(4,18) 1.0889 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4114 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0871 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0871 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0936 -DE/DX = 0.0 ! ! R18 R(9,13) 1.1045 -DE/DX = 0.0 ! ! R19 R(9,14) 1.4204 -DE/DX = 0.0 ! ! R20 R(9,15) 1.4206 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3834 -DE/DX = 0.0 ! ! R22 R(10,15) 1.3929 -DE/DX = 0.0 ! ! R23 R(10,16) 1.0814 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3929 -DE/DX = 0.0 ! ! R25 R(11,17) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6675 -DE/DX = 0.0 ! ! A2 A(2,1,11) 94.1915 -DE/DX = 0.0 ! ! A3 A(2,1,19) 115.9491 -DE/DX = 0.0 ! ! A4 A(6,1,11) 97.3166 -DE/DX = 0.0 ! ! A5 A(6,1,19) 119.0027 -DE/DX = 0.0 ! ! A6 A(11,1,19) 99.4758 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8263 -DE/DX = 0.0 ! ! A8 A(1,2,20) 110.1653 -DE/DX = 0.0 ! ! A9 A(1,2,21) 108.0566 -DE/DX = 0.0 ! ! A10 A(3,2,20) 110.9628 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.1842 -DE/DX = 0.0 ! ! A12 A(20,2,21) 105.3238 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.8247 -DE/DX = 0.0 ! ! A14 A(2,3,22) 110.9633 -DE/DX = 0.0 ! ! A15 A(2,3,23) 109.1846 -DE/DX = 0.0 ! ! A16 A(4,3,22) 110.1639 -DE/DX = 0.0 ! ! A17 A(4,3,23) 108.0593 -DE/DX = 0.0 ! ! A18 A(22,3,23) 105.3232 -DE/DX = 0.0 ! ! A19 A(3,4,5) 120.6712 -DE/DX = 0.0 ! ! A20 A(3,4,10) 94.1893 -DE/DX = 0.0 ! ! A21 A(3,4,18) 115.9471 -DE/DX = 0.0 ! ! A22 A(5,4,10) 97.3144 -DE/DX = 0.0 ! ! A23 A(5,4,18) 118.9995 -DE/DX = 0.0 ! ! A24 A(10,4,18) 99.4842 -DE/DX = 0.0 ! ! A25 A(4,5,6) 118.5416 -DE/DX = 0.0 ! ! A26 A(4,5,7) 120.13 -DE/DX = 0.0 ! ! A27 A(6,5,7) 119.7611 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.541 -DE/DX = 0.0 ! ! A29 A(1,6,8) 120.1316 -DE/DX = 0.0 ! ! A30 A(5,6,8) 119.7621 -DE/DX = 0.0 ! ! A31 A(12,9,13) 110.5861 -DE/DX = 0.0 ! ! A32 A(12,9,14) 109.5659 -DE/DX = 0.0 ! ! A33 A(12,9,15) 109.5563 -DE/DX = 0.0 ! ! A34 A(13,9,14) 109.8891 -DE/DX = 0.0 ! ! A35 A(13,9,15) 109.8912 -DE/DX = 0.0 ! ! A36 A(14,9,15) 107.2901 -DE/DX = 0.0 ! ! A37 A(4,10,11) 107.0516 -DE/DX = 0.0 ! ! A38 A(4,10,15) 102.263 -DE/DX = 0.0 ! ! A39 A(4,10,16) 88.5844 -DE/DX = 0.0 ! ! A40 A(11,10,15) 108.9511 -DE/DX = 0.0 ! ! A41 A(11,10,16) 127.2434 -DE/DX = 0.0 ! ! A42 A(15,10,16) 116.4642 -DE/DX = 0.0 ! ! A43 A(1,11,10) 107.049 -DE/DX = 0.0 ! ! A44 A(1,11,14) 102.2591 -DE/DX = 0.0 ! ! A45 A(1,11,17) 88.5794 -DE/DX = 0.0 ! ! A46 A(10,11,14) 108.9487 -DE/DX = 0.0 ! ! A47 A(10,11,17) 127.2529 -DE/DX = 0.0 ! ! A48 A(14,11,17) 116.4634 -DE/DX = 0.0 ! ! A49 A(9,14,11) 105.8344 -DE/DX = 0.0 ! ! A50 A(9,15,10) 105.8292 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -31.5537 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) -156.1701 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) 89.2577 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 69.5108 -DE/DX = 0.0 ! ! D5 D(11,1,2,20) -55.1055 -DE/DX = 0.0 ! ! D6 D(11,1,2,21) -169.6777 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 172.1755 -DE/DX = 0.0 ! ! D8 D(19,1,2,20) 47.5591 -DE/DX = 0.0 ! ! D9 D(19,1,2,21) -67.0131 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.2832 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -161.0128 -DE/DX = 0.0 ! ! D12 D(11,1,6,5) -66.0288 -DE/DX = 0.0 ! ! D13 D(11,1,6,8) 99.6752 -DE/DX = 0.0 ! ! D14 D(19,1,6,5) -171.156 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) -5.452 -DE/DX = 0.0 ! ! D16 D(2,1,11,10) -64.589 -DE/DX = 0.0 ! ! D17 D(2,1,11,14) -179.0584 -DE/DX = 0.0 ! ! D18 D(2,1,11,17) 64.148 -DE/DX = 0.0 ! ! D19 D(6,1,11,10) 57.0813 -DE/DX = 0.0 ! ! D20 D(6,1,11,14) -57.3881 -DE/DX = 0.0 ! ! D21 D(6,1,11,17) -174.1816 -DE/DX = 0.0 ! ! D22 D(19,1,11,10) 178.2142 -DE/DX = 0.0 ! ! D23 D(19,1,11,14) 63.7448 -DE/DX = 0.0 ! ! D24 D(19,1,11,17) -53.0487 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0215 -DE/DX = 0.0 ! ! D26 D(1,2,3,22) -124.1553 -DE/DX = 0.0 ! ! D27 D(1,2,3,23) 120.1904 -DE/DX = 0.0 ! ! D28 D(20,2,3,4) 124.2009 -DE/DX = 0.0 ! ! D29 D(20,2,3,22) 0.0241 -DE/DX = 0.0 ! ! D30 D(20,2,3,23) -115.6302 -DE/DX = 0.0 ! ! D31 D(21,2,3,4) -120.1447 -DE/DX = 0.0 ! ! D32 D(21,2,3,22) 115.6785 -DE/DX = 0.0 ! ! D33 D(21,2,3,23) 0.0242 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 31.5238 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -69.5375 -DE/DX = 0.0 ! ! D36 D(2,3,4,18) -172.2101 -DE/DX = 0.0 ! ! D37 D(22,3,4,5) 156.1386 -DE/DX = 0.0 ! ! D38 D(22,3,4,10) 55.0774 -DE/DX = 0.0 ! ! D39 D(22,3,4,18) -47.5953 -DE/DX = 0.0 ! ! D40 D(23,3,4,5) -89.2891 -DE/DX = 0.0 ! ! D41 D(23,3,4,10) 169.6497 -DE/DX = 0.0 ! ! D42 D(23,3,4,18) 66.977 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -33.2874 -DE/DX = 0.0 ! ! D44 D(3,4,5,7) 161.0179 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 66.0214 -DE/DX = 0.0 ! ! D46 D(10,4,5,7) -99.6732 -DE/DX = 0.0 ! ! D47 D(18,4,5,6) 171.1562 -DE/DX = 0.0 ! ! D48 D(18,4,5,7) 5.4615 -DE/DX = 0.0 ! ! D49 D(3,4,10,11) 64.5624 -DE/DX = 0.0 ! ! D50 D(3,4,10,15) 179.0372 -DE/DX = 0.0 ! ! D51 D(3,4,10,16) -64.167 -DE/DX = 0.0 ! ! D52 D(5,4,10,11) -57.111 -DE/DX = 0.0 ! ! D53 D(5,4,10,15) 57.3638 -DE/DX = 0.0 ! ! D54 D(5,4,10,16) 174.1596 -DE/DX = 0.0 ! ! D55 D(18,4,10,11) -178.2419 -DE/DX = 0.0 ! ! D56 D(18,4,10,15) -63.7672 -DE/DX = 0.0 ! ! D57 D(18,4,10,16) 53.0286 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0101 -DE/DX = 0.0 ! ! D59 D(4,5,6,8) -165.748 -DE/DX = 0.0 ! ! D60 D(7,5,6,1) 165.7589 -DE/DX = 0.0 ! ! D61 D(7,5,6,8) 0.0008 -DE/DX = 0.0 ! ! D62 D(12,9,14,11) -136.1736 -DE/DX = 0.0 ! ! D63 D(13,9,14,11) 102.1303 -DE/DX = 0.0 ! ! D64 D(15,9,14,11) -17.3123 -DE/DX = 0.0 ! ! D65 D(12,9,15,10) 136.1854 -DE/DX = 0.0 ! ! D66 D(13,9,15,10) -102.1233 -DE/DX = 0.0 ! ! D67 D(14,9,15,10) 17.318 -DE/DX = 0.0 ! ! D68 D(4,10,11,1) 0.0171 -DE/DX = 0.0 ! ! D69 D(4,10,11,14) 109.9003 -DE/DX = 0.0 ! ! D70 D(4,10,11,17) -101.5573 -DE/DX = 0.0 ! ! D71 D(15,10,11,1) -109.8729 -DE/DX = 0.0 ! ! D72 D(15,10,11,14) 0.0103 -DE/DX = 0.0 ! ! D73 D(15,10,11,17) 148.5527 -DE/DX = 0.0 ! ! D74 D(16,10,11,1) 101.596 -DE/DX = 0.0 ! ! D75 D(16,10,11,14) -148.5208 -DE/DX = 0.0 ! ! D76 D(16,10,11,17) 0.0216 -DE/DX = 0.0 ! ! D77 D(4,10,15,9) -123.8318 -DE/DX = 0.0 ! ! D78 D(11,10,15,9) -10.7583 -DE/DX = 0.0 ! ! D79 D(16,10,15,9) 141.5818 -DE/DX = 0.0 ! ! D80 D(1,11,14,9) 123.8114 -DE/DX = 0.0 ! ! D81 D(10,11,14,9) 10.7435 -DE/DX = 0.0 ! ! D82 D(17,11,14,9) -141.6103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d)|C9H12O2|AS6115|22- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||endo ts opt b3lyp||0,1|C,-1.1078084563,1.3663803996,0.3580 813655|C,-2.1156783103,0.778833022,-0.6078830138|C,-2.1155493506,-0.77 88305232,-0.6080755294|C,-1.1079346018,-1.3664095607,0.358131527|C,-0. 7853422379,-0.705718897,1.529233631|C,-0.7851704456,0.7057216616,1.529 1768539|H,-0.3185907381,-1.2453499064,2.3494014769|H,-0.3182801168,1.2 453229967,2.3492877714|C,2.5788821792,0.0002288993,0.1734246028|C,0.71 66475102,-0.6918584369,-0.8709240245|C,0.7165646281,0.6915439661,-0.87 12519945|H,2.8778751757,0.0004643408,1.2253179498|H,3.4672998866,0.000 0578792,-0.4828559282|O,1.7804599801,1.1440922708,-0.094419504|O,1.780 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3,-0.00000082,0.00000094|||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 9 minutes 19.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:21:35 2018.