Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\E x2_Endo_ts_reopt_b3lyp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60038 -0.70346 1.45281 C 0.99044 -1.3566 0.29138 C 0.991 1.3568 0.29077 C 0.60023 0.70446 1.45234 H 0.13868 -1.24865 2.27076 H 0.13803 1.2501 2.2697 C -0.62264 -0.70059 -0.95504 H -0.2955 -1.4161 -1.68504 C -0.62226 0.69881 -0.95637 H -0.29396 1.41283 -1.68724 H 0.83646 2.43009 0.18804 H 0.83639 -2.43013 0.19004 C 2.08168 0.77099 -0.57384 H 2.02031 1.15732 -1.60802 H 3.0552 1.13562 -0.18104 C 2.08042 -0.77156 -0.57476 H 2.01591 -1.15641 -1.60934 H 3.05419 -1.13838 -0.18474 O -1.7496 -1.16411 -0.24273 O -1.74886 1.16442 -0.24499 C -2.40424 0.0009 0.32783 H -3.44965 0.00092 -0.00516 H -2.23842 0.00192 1.41309 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3884 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4079 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1415 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1426 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0733 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5425 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.453 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0454 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8853 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1467 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5365 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1142 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0213 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1192 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2314 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5014 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.5139 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1306 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.003 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0993 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2457 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5151 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0423 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.147 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8905 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8258 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8597 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9523 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7544 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5734 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2134 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.863 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8076 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.9066 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7629 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2201 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.5883 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0934 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6415 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.811 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3414 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4142 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2108 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8086 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.082 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6556 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.405 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2181 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3445 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.132 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1308 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4996 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0661 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7146 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.0651 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7126 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1081 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.079 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4174 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9144 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0565 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5601 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0414 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.0794 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.148 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0272 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2344 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.2994 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6375 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2225 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.3113 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3744 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.5067 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9595 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.8964 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6182 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.1931 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.9517 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.2126 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.3623 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.2175 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.7967 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.2218 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.6334 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.1084 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9279 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0459 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.0096 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4157 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.548 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.2224 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.3089 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.7026 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2409 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2904 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3159 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.0165 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4522 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9414 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3826 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.768 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7849 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.5736 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.4231 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.0241 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -44.998 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.8514 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5957 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0468 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.4793 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0406 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.5915 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0653 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.4147 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.9952 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.4787 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0013 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.4205 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1724 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5174 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.4074 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5152 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.2206 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.1146 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.8297 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.7867 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -125.0829 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.1385 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.245 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.5364 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.5193 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.1357 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7265 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.6269 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.2498 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7256 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -124.6267 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 108.252 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 0.600376 -0.703464 1.452814 2 6 0 0.990441 -1.356600 0.291380 3 6 0 0.990998 1.356803 0.290765 4 6 0 0.600231 0.704456 1.452343 5 1 0 0.138675 -1.248652 2.270758 6 1 0 0.138031 1.250101 2.269701 7 6 0 -0.622637 -0.700592 -0.955037 8 1 0 -0.295495 -1.416101 -1.685042 9 6 0 -0.622262 0.698806 -0.956372 10 1 0 -0.293962 1.412831 -1.687238 11 1 0 0.836463 2.430088 0.188044 12 1 0 0.836392 -2.430126 0.190042 13 6 0 2.081681 0.770985 -0.573836 14 1 0 2.020313 1.157323 -1.608017 15 1 0 3.055197 1.135621 -0.181042 16 6 0 2.080419 -0.771564 -0.574757 17 1 0 2.015913 -1.156411 -1.609344 18 1 0 3.054186 -1.138380 -0.184737 19 8 0 -1.749604 -1.164112 -0.242732 20 8 0 -1.748857 1.164420 -0.244994 21 6 0 -2.404239 0.000904 0.327827 22 1 0 -3.449645 0.000923 -0.005164 23 1 0 -2.238415 0.001923 1.413086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388404 0.000000 3 C 2.397424 2.713403 0.000000 4 C 1.407920 2.397509 1.388351 0.000000 5 H 1.086016 2.157567 3.381601 2.167364 0.000000 6 H 2.167368 3.381604 2.157574 1.086016 2.498753 7 C 2.700651 2.141477 2.896328 3.043854 3.359422 8 H 3.340146 2.358689 3.639763 3.891307 3.983076 9 C 3.043909 2.895236 2.142643 2.701190 3.845255 10 H 3.890819 3.637907 2.359398 3.340411 4.789196 11 H 3.387407 3.791226 1.089208 2.152223 4.284593 12 H 2.152129 1.089247 3.791422 3.387444 2.492402 13 C 2.911284 2.542837 1.510069 2.510881 3.993234 14 H 3.853237 3.314838 2.169022 3.404045 4.937021 15 H 3.475322 3.270713 2.128953 2.980052 4.494684 16 C 2.511217 1.510137 2.542816 2.911825 3.477778 17 H 3.403780 2.168968 3.313172 3.852390 4.311348 18 H 2.981930 2.129167 3.272428 3.478214 3.813374 19 O 2.934191 2.798245 3.761719 3.447688 3.144897 20 O 3.448251 3.761249 2.798366 2.934405 3.964177 21 C 3.284729 3.656227 3.656155 3.284260 3.435518 22 H 4.361712 4.652437 4.652450 4.361282 4.429142 23 H 2.925386 3.678222 3.677555 2.924552 2.819591 6 7 8 9 10 6 H 0.000000 7 C 3.844835 0.000000 8 H 4.789214 1.073258 0.000000 9 C 3.359988 1.399399 2.260657 0.000000 10 H 3.983775 2.260686 2.828933 1.073209 0.000000 11 H 2.492684 3.638236 4.425263 2.536711 2.414406 12 H 4.284479 2.535993 2.413577 3.637603 4.423822 13 C 3.477503 3.102288 3.416005 2.731822 2.700983 14 H 4.311414 3.295970 3.462862 2.760087 2.329684 15 H 3.811706 4.182967 4.472185 3.783603 3.682708 16 C 3.993863 2.730597 2.700579 3.100339 3.412753 17 H 4.936064 2.756417 2.327182 3.290618 3.455806 18 H 4.498118 3.782069 3.680816 4.181739 4.469483 19 O 3.962816 1.411483 2.063538 2.291429 3.293346 20 O 3.145056 2.291463 3.293188 1.411408 2.063612 21 C 3.434313 2.304765 3.241349 2.304707 3.241496 22 H 4.427965 3.063716 3.844296 3.063647 3.844632 23 H 2.817664 2.951656 3.922260 2.951597 3.922189 11 12 13 14 15 11 H 0.000000 12 H 4.860214 0.000000 13 C 2.209899 3.518717 0.000000 14 H 2.499453 4.183835 1.105691 0.000000 15 H 2.595120 4.216082 1.111297 1.762871 0.000000 16 C 3.518504 2.209830 1.542550 2.189028 2.177742 17 H 4.181469 2.500282 2.188940 2.313739 2.893712 18 H 4.217965 2.593777 2.177806 2.892209 2.274004 19 O 4.448773 2.911608 4.304994 4.633070 5.327165 20 O 2.910896 4.448992 3.864706 4.008057 4.804566 21 C 4.052484 4.053465 4.639989 4.966030 5.599283 22 H 4.930405 4.931351 5.613551 5.816085 6.605410 23 H 4.105069 4.106719 4.816902 5.347782 5.643478 16 17 18 19 20 16 C 0.000000 17 H 1.105730 0.000000 18 H 1.111257 1.762907 0.000000 19 O 3.864377 4.005846 4.804209 0.000000 20 O 4.303502 4.628304 5.326888 2.328533 0.000000 21 C 4.639345 4.962837 5.599562 1.453047 1.453072 22 H 5.612734 5.812499 6.605307 2.074581 2.074590 23 H 4.816859 5.345664 5.644905 2.083340 2.083338 21 22 23 21 C 0.000000 22 H 1.097158 0.000000 23 H 1.097855 1.865077 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 -0.600376 0.703464 1.452814 2 6 0 -0.990441 1.356600 0.291380 3 6 0 -0.990998 -1.356803 0.290765 4 6 0 -0.600231 -0.704456 1.452343 5 1 0 -0.138675 1.248652 2.270758 6 1 0 -0.138031 -1.250101 2.269701 7 6 0 0.622637 0.700592 -0.955037 8 1 0 0.295495 1.416101 -1.685042 9 6 0 0.622262 -0.698806 -0.956372 10 1 0 0.293962 -1.412831 -1.687238 11 1 0 -0.836463 -2.430088 0.188044 12 1 0 -0.836392 2.430126 0.190042 13 6 0 -2.081681 -0.770985 -0.573836 14 1 0 -2.020313 -1.157323 -1.608017 15 1 0 -3.055197 -1.135621 -0.181042 16 6 0 -2.080419 0.771564 -0.574757 17 1 0 -2.015913 1.156411 -1.609344 18 1 0 -3.054186 1.138380 -0.184737 19 8 0 1.749604 1.164112 -0.242732 20 8 0 1.748857 -1.164420 -0.244994 21 6 0 2.404239 -0.000904 0.327827 22 1 0 3.449645 -0.000923 -0.005164 23 1 0 2.238415 -0.001923 1.413086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533683 1.0813889 0.9942369 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134545964130 1.329354448626 2.745420558977 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 -1.134545964130 1.329354448626 2.745420558977 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 -1.134545964130 1.329354448626 2.745420558977 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134545964130 1.329354448626 2.745420558977 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.871662031758 2.563602590114 0.550628377555 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.871662031758 2.563602590114 0.550628377555 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.871662031758 2.563602590114 0.550628377555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.871662031758 2.563602590114 0.550628377555 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.872714428066 -2.563985968074 0.549466195983 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.872714428066 -2.563985968074 0.549466195983 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.872714428066 -2.563985968074 0.549466195983 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.872714428066 -2.563985968074 0.549466195983 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.134271859847 -1.331228768376 2.744530497968 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 -1.134271859847 -1.331228768376 2.744530497968 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 -1.134271859847 -1.331228768376 2.744530497968 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.134271859847 -1.331228768376 2.744530497968 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.262057555248 2.359610490385 4.291110711014 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.262057555248 2.359610490385 4.291110711014 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.260840404800 -2.362348353298 4.289113270491 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.260840404800 -2.362348353298 4.289113270491 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.176613663020 1.323927236822 -1.804758399818 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.176613663020 1.323927236822 -1.804758399818 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.176613663020 1.323927236822 -1.804758399818 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.176613663020 1.323927236822 -1.804758399818 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.558404828688 2.676043270596 -3.184267925455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.558404828688 2.676043270596 -3.184267925455 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.175905109145 -1.320551734111 -1.807281184206 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.175905109145 -1.320551734111 -1.807281184206 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.175905109145 -1.320551734111 -1.807281184206 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.175905109145 -1.320551734111 -1.807281184206 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.555508067387 -2.669863458062 -3.188417764043 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.555508067387 -2.669863458062 -3.188417764043 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.580685528467 -4.592200670291 0.355351637887 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.580685528467 -4.592200670291 0.355351637887 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.580551682382 4.592272736930 0.359127310700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.580551682382 4.592272736930 0.359127310700 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.933806634969 -1.456950457173 -1.084392908236 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.933806634969 -1.456950457173 -1.084392908236 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.933806634969 -1.456950457173 -1.084392908236 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.933806634969 -1.456950457173 -1.084392908236 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.817837895854 -2.187023467803 -3.038711770070 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.817837895854 -2.187023467803 -3.038711770070 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.773485236608 -2.146012700357 -0.342119821595 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.773485236608 -2.146012700357 -0.342119821595 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.931421903571 1.458044699467 -1.086133346004 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.931421903571 1.458044699467 -1.086133346004 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.931421903571 1.458044699467 -1.086133346004 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.931421903571 1.458044699467 -1.086133346004 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.809523255336 2.185300136836 -3.041219436648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.809523255336 2.185300136836 -3.041219436648 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.771574875302 2.151226415619 -0.349102359656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.771574875302 2.151226415619 -0.349102359656 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.306272622875 2.199853169174 -0.458697026733 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.306272622875 2.199853169174 -0.458697026733 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.306272622875 2.199853169174 -0.458697026733 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.306272622875 2.199853169174 -0.458697026733 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.304861152908 -2.200434602536 -0.462971587246 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.304861152908 -2.200434602536 -0.462971587246 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.304861152908 -2.200434602536 -0.462971587246 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.304861152908 -2.200434602536 -0.462971587246 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543353567654 -0.001707967552 0.619503225920 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543353567654 -0.001707967552 0.619503225920 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543353567654 -0.001707967552 0.619503225920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543353567654 -0.001707967552 0.619503225920 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.518884605331 -0.001743802557 -0.009758568796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.518884605331 -0.001743802557 -0.009758568796 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.229991621462 -0.003633609552 2.670345519169 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.229991621462 -0.003633609552 2.670345519169 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 658.5982731915 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= 9.76D-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=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485107232 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= 1.21D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.15D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.83D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 387 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 -- -19.16392 -19.16391 -10.28647 -10.24269 -10.24215 Alpha occ. eigenvalues -- -10.18715 -10.18712 -10.18684 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16845 -1.08231 -0.99340 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73814 -0.73393 -0.63860 -0.60827 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45585 -0.44314 -0.42538 -0.41045 -0.39913 Alpha occ. eigenvalues -- -0.39270 -0.38372 -0.36042 -0.35581 -0.34230 Alpha occ. eigenvalues -- -0.33184 -0.32312 -0.31942 -0.27336 -0.19883 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00590 0.01914 0.07805 0.10111 0.10696 Alpha virt. eigenvalues -- 0.11330 0.12969 0.13653 0.14141 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17115 0.17747 0.18602 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20494 0.24266 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30901 0.31328 0.32775 0.36083 0.43475 Alpha virt. eigenvalues -- 0.46752 0.47752 0.49762 0.50623 0.52495 Alpha virt. eigenvalues -- 0.53579 0.53749 0.56730 0.56854 0.57741 Alpha virt. eigenvalues -- 0.58337 0.60444 0.64152 0.65225 0.65948 Alpha virt. eigenvalues -- 0.68823 0.70222 0.72656 0.74489 0.77438 Alpha virt. eigenvalues -- 0.77584 0.80105 0.81628 0.83721 0.83793 Alpha virt. eigenvalues -- 0.84856 0.84884 0.86326 0.86488 0.88047 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89328 0.90781 0.93820 Alpha virt. eigenvalues -- 0.94481 0.95440 0.96258 0.98251 1.02983 Alpha virt. eigenvalues -- 1.06450 1.08620 1.12205 1.14497 1.14724 Alpha virt. eigenvalues -- 1.19653 1.22463 1.23169 1.24554 1.29754 Alpha virt. eigenvalues -- 1.34488 1.37461 1.43125 1.44006 1.46355 Alpha virt. eigenvalues -- 1.47626 1.48039 1.54391 1.58069 1.63308 Alpha virt. eigenvalues -- 1.65286 1.65742 1.71052 1.72668 1.75635 Alpha virt. eigenvalues -- 1.76378 1.78705 1.85426 1.86721 1.89053 Alpha virt. eigenvalues -- 1.90420 1.93702 1.97103 1.98520 1.99431 Alpha virt. eigenvalues -- 2.01696 2.02783 2.02907 2.07050 2.09491 Alpha virt. eigenvalues -- 2.12026 2.15215 2.17239 2.19878 2.24154 Alpha virt. eigenvalues -- 2.24880 2.28811 2.29740 2.31928 2.32806 Alpha virt. eigenvalues -- 2.36717 2.40700 2.41058 2.44790 2.45849 Alpha virt. eigenvalues -- 2.46218 2.51494 2.54835 2.59470 2.63292 Alpha virt. eigenvalues -- 2.65855 2.68550 2.69541 2.70085 2.73521 Alpha virt. eigenvalues -- 2.75554 2.83975 2.85339 2.86958 2.93932 Alpha virt. eigenvalues -- 3.12536 3.13303 4.01604 4.11851 4.15135 Alpha virt. eigenvalues -- 4.24721 4.28713 4.38994 4.42127 4.46470 Alpha virt. eigenvalues -- 4.52188 4.64569 4.89253 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16391 -10.28647 -10.24269 -10.24215 1 1 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 2 2S -0.00007 0.00005 -0.00013 -0.00024 0.00048 3 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 4 2PY 0.00000 0.00002 0.00002 0.00005 0.00004 5 2PZ 0.00001 -0.00003 -0.00001 0.00016 -0.00016 6 3S 0.00076 -0.00053 0.00131 -0.00002 -0.00143 7 3PX 0.00005 -0.00004 0.00006 0.00006 -0.00032 8 3PY -0.00022 0.00018 0.00025 -0.00033 0.00161 9 3PZ -0.00023 0.00020 -0.00036 -0.00016 -0.00004 10 4XX -0.00004 0.00006 -0.00011 -0.00014 0.00018 11 4YY -0.00003 0.00005 -0.00006 -0.00013 0.00015 12 4ZZ -0.00002 0.00003 -0.00004 -0.00011 0.00011 13 4XY -0.00002 0.00001 0.00002 -0.00006 0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 15 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 16 2 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 17 2S 0.00003 -0.00010 0.00017 -0.00049 0.00101 18 2PX 0.00000 0.00007 0.00002 -0.00004 -0.00003 19 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 20 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 21 3S -0.00042 0.00085 -0.00123 0.00205 -0.00435 22 3PX -0.00005 -0.00026 -0.00029 0.00112 -0.00153 23 3PY 0.00021 -0.00031 0.00060 -0.00032 0.00116 24 3PZ -0.00004 -0.00034 -0.00041 -0.00013 -0.00011 25 4XX -0.00002 0.00004 0.00004 -0.00004 0.00007 26 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 27 4ZZ 0.00000 0.00002 0.00005 -0.00011 0.00018 28 4XY 0.00000 0.00002 0.00004 -0.00010 0.00017 29 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 30 4YZ 0.00000 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S -0.00001 0.00000 0.00005 -0.00006 -0.00019 32 2S -0.00010 0.00001 0.00017 -0.00047 -0.00102 33 2PX 0.00007 0.00002 0.00002 -0.00005 0.00003 34 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 35 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 36 3S 0.00093 -0.00019 -0.00122 0.00196 0.00440 37 3PX -0.00024 -0.00011 -0.00029 0.00108 0.00156 38 3PY 0.00035 -0.00012 -0.00060 0.00030 0.00117 39 3PZ -0.00032 -0.00013 -0.00042 -0.00013 0.00011 40 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 41 4YY 0.00001 -0.00001 0.00004 -0.00019 -0.00026 42 4ZZ 0.00001 0.00001 0.00005 -0.00011 -0.00018 43 4XY -0.00002 -0.00001 -0.00003 0.00010 0.00017 44 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 45 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 46 4 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 47 2S 0.00006 -0.00005 -0.00013 -0.00023 -0.00048 48 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 49 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00003 50 2PZ -0.00003 0.00000 -0.00001 0.00015 0.00016 51 3S -0.00071 0.00059 0.00131 -0.00006 0.00142 52 3PX -0.00005 0.00004 0.00006 0.00005 0.00032 53 3PY -0.00023 0.00016 -0.00026 0.00028 0.00162 54 3PZ 0.00025 -0.00017 -0.00036 -0.00015 0.00004 55 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 56 4YY 0.00006 -0.00001 -0.00006 -0.00012 -0.00015 57 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 -0.00011 58 4XY -0.00001 0.00001 -0.00002 0.00006 0.00008 59 4XZ -0.00002 0.00000 0.00002 -0.00006 -0.00005 60 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 61 5 H 1S -0.00002 0.00003 -0.00003 0.00008 0.00000 62 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 63 6 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 64 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 65 7 C 1S -0.00001 0.00000 -0.00015 0.71054 -0.69389 66 2S 0.00004 0.00025 -0.00042 0.03513 -0.03539 67 2PX -0.00008 0.00027 0.00001 0.00032 -0.00027 68 2PY 0.00000 0.00016 0.00014 0.00022 0.00013 69 2PZ -0.00005 0.00017 0.00000 0.00054 -0.00062 70 3S 0.00042 -0.00206 0.00097 -0.00831 0.02091 71 3PX 0.00060 -0.00105 0.00072 0.00015 0.00040 72 3PY 0.00007 -0.00073 -0.00052 -0.00072 -0.00508 73 3PZ 0.00047 -0.00068 0.00075 -0.00108 0.00365 74 4XX -0.00006 0.00013 0.00007 -0.00641 0.00598 75 4YY -0.00011 0.00008 -0.00004 -0.00644 0.00565 76 4ZZ -0.00004 0.00005 -0.00006 -0.00640 0.00593 77 4XY 0.00001 0.00010 -0.00004 0.00007 0.00005 78 4XZ -0.00003 0.00007 0.00015 0.00017 -0.00015 79 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00002 80 8 H 1S 0.00005 0.00011 0.00006 -0.00022 0.00011 81 2S 0.00011 0.00010 0.00034 0.00162 -0.00050 82 9 C 1S 0.00000 -0.00001 -0.00015 0.69352 0.71089 83 2S 0.00023 0.00010 -0.00042 0.03426 0.03623 84 2PX 0.00028 -0.00001 0.00001 0.00032 0.00028 85 2PY -0.00015 -0.00004 -0.00014 -0.00023 0.00013 86 2PZ 0.00017 -0.00001 0.00000 0.00053 0.00064 87 3S -0.00209 -0.00013 0.00097 -0.00780 -0.02110 88 3PX -0.00117 0.00030 0.00072 0.00015 -0.00040 89 3PY 0.00073 0.00012 0.00052 0.00084 -0.00505 90 3PZ -0.00077 0.00028 0.00075 -0.00099 -0.00368 91 4XX 0.00014 -0.00002 0.00007 -0.00626 -0.00613 92 4YY 0.00011 -0.00009 -0.00004 -0.00630 -0.00580 93 4ZZ 0.00006 -0.00003 -0.00006 -0.00625 -0.00608 94 4XY -0.00009 -0.00003 0.00004 -0.00007 0.00005 95 4XZ 0.00008 -0.00001 0.00015 0.00017 0.00015 96 4YZ -0.00006 -0.00004 -0.00001 0.00011 0.00003 97 10 H 1S 0.00010 0.00008 0.00006 -0.00022 -0.00011 98 2S 0.00007 0.00013 0.00034 0.00160 0.00054 99 11 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 100 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 101 12 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 102 2S -0.00004 0.00003 -0.00016 -0.00017 0.00019 103 13 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 104 2S 0.00014 -0.00001 -0.00005 -0.00012 -0.00011 105 2PX 0.00001 -0.00001 -0.00001 -0.00013 -0.00014 106 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 107 2PZ -0.00002 0.00000 0.00002 0.00007 0.00001 108 3S -0.00099 0.00015 0.00014 0.00027 -0.00031 109 3PX -0.00051 0.00010 0.00022 0.00035 0.00040 110 3PY -0.00005 0.00014 0.00017 -0.00005 -0.00019 111 3PZ -0.00012 -0.00001 0.00008 -0.00034 -0.00053 112 4XX 0.00001 0.00000 0.00000 -0.00004 -0.00002 113 4YY 0.00003 0.00001 -0.00003 -0.00006 -0.00005 114 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 115 4XY 0.00001 0.00001 0.00001 -0.00004 0.00001 116 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 117 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 118 14 H 1S 0.00007 -0.00001 -0.00002 -0.00004 -0.00005 119 2S -0.00003 0.00001 0.00006 -0.00036 -0.00027 120 15 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 121 2S -0.00010 0.00003 0.00008 0.00038 0.00043 122 16 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 123 2S -0.00005 0.00013 -0.00005 -0.00013 0.00011 124 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 125 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 126 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 127 3S 0.00040 -0.00092 0.00014 0.00029 0.00032 128 3PX 0.00023 -0.00046 0.00023 0.00038 -0.00039 129 3PY -0.00015 0.00002 -0.00017 0.00004 -0.00019 130 3PZ 0.00003 -0.00012 0.00008 -0.00036 0.00052 131 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 132 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 133 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 134 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 135 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 136 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 137 17 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 138 2S 0.00001 -0.00003 0.00006 -0.00037 0.00026 139 18 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 140 2S 0.00006 -0.00009 0.00008 0.00039 -0.00042 141 19 O 1S -0.13054 0.98410 -0.00008 -0.00004 0.00015 142 2S -0.00332 0.02551 -0.00008 0.00001 0.00046 143 2PX 0.00004 -0.00024 -0.00008 0.00008 -0.00005 144 2PY 0.00013 -0.00085 0.00000 -0.00003 -0.00004 145 2PZ 0.00003 -0.00009 -0.00006 0.00007 -0.00001 146 3S -0.00186 0.01289 0.00171 0.00051 -0.00428 147 3PX 0.00015 -0.00036 0.00059 -0.00046 0.00079 148 3PY -0.00005 -0.00039 0.00011 0.00059 0.00051 149 3PZ 0.00003 -0.00014 0.00043 -0.00024 0.00001 150 4XX 0.00110 -0.00812 -0.00019 -0.00020 0.00042 151 4YY 0.00105 -0.00820 -0.00052 -0.00005 0.00042 152 4ZZ 0.00110 -0.00811 -0.00007 -0.00009 0.00036 153 4XY -0.00001 0.00001 0.00017 -0.00009 0.00015 154 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00033 155 4YZ -0.00001 0.00001 0.00018 -0.00005 0.00012 156 20 O 1S 0.98410 0.13055 -0.00008 -0.00004 -0.00015 157 2S 0.02550 0.00344 -0.00008 0.00003 -0.00046 158 2PX -0.00024 -0.00003 -0.00008 0.00008 0.00005 159 2PY 0.00085 0.00010 0.00000 0.00003 -0.00004 160 2PZ -0.00009 0.00000 -0.00006 0.00007 0.00001 161 3S 0.01293 0.00156 0.00171 0.00042 0.00429 162 3PX -0.00039 0.00005 0.00059 -0.00045 -0.00080 163 3PY 0.00037 0.00015 -0.00011 -0.00060 0.00049 164 3PZ -0.00015 -0.00001 0.00043 -0.00024 -0.00002 165 4XX -0.00812 -0.00106 -0.00019 -0.00019 -0.00042 166 4YY -0.00819 -0.00112 -0.00051 -0.00004 -0.00042 167 4ZZ -0.00812 -0.00105 -0.00007 -0.00008 -0.00036 168 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 169 4XZ -0.00003 -0.00003 -0.00018 -0.00028 -0.00034 170 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 171 21 C 1S 0.00001 0.00002 0.99308 0.00003 0.00000 172 2S 0.00017 0.00022 0.04856 -0.00063 -0.00001 173 2PX -0.00011 -0.00014 -0.00075 -0.00005 0.00000 174 2PY -0.00032 0.00024 0.00000 0.00000 0.00012 175 2PZ -0.00011 -0.00014 -0.00055 -0.00008 0.00000 176 3S -0.00166 -0.00217 -0.01419 0.00283 0.00003 177 3PX 0.00035 0.00046 0.00099 -0.00136 -0.00002 178 3PY 0.00086 -0.00066 0.00000 0.00000 0.00018 179 3PZ 0.00036 0.00047 0.00022 -0.00067 -0.00001 180 4XX 0.00008 0.00011 -0.00869 0.00008 0.00000 181 4YY 0.00026 0.00034 -0.00878 -0.00001 0.00000 182 4ZZ 0.00007 0.00009 -0.00871 -0.00005 0.00000 183 4XY 0.00014 -0.00010 0.00000 0.00000 0.00000 184 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 185 4YZ 0.00014 -0.00011 0.00000 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2PX 0.91382 159 2PY 0.95094 160 2PZ 1.03254 161 3S 1.02312 162 3PX 0.50551 163 3PY 0.56746 164 3PZ 0.59989 165 4XX 0.00219 166 4YY -0.00150 167 4ZZ -0.00786 168 4XY 0.00779 169 4XZ 0.00380 170 4YZ 0.00596 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70973 174 2PY 0.51692 175 2PZ 0.73158 176 3S 0.46943 177 3PX 0.23148 178 3PY 0.10867 179 3PZ 0.24874 180 4XX 0.01211 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01754 184 4XZ 0.00776 185 4YZ 0.01663 186 22 H 1S 0.53920 187 2S 0.31089 188 23 H 1S 0.53879 189 2S 0.31007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882592 0.527995 -0.040510 0.551380 0.368952 -0.050677 2 C 0.527995 5.034333 -0.023553 -0.040440 -0.050511 0.005936 3 C -0.040510 -0.023553 5.034224 0.528047 0.005940 -0.050527 4 C 0.551380 -0.040440 0.528047 4.882509 -0.050667 0.368953 5 H 0.368952 -0.050511 0.005940 -0.050667 0.612711 -0.007235 6 H -0.050677 0.005936 -0.050527 0.368953 -0.007235 0.612726 7 C -0.021786 0.159141 -0.012612 -0.036055 0.000653 0.000525 8 H 0.000172 -0.034906 0.002268 0.001387 -0.000176 0.000013 9 C -0.036126 -0.012668 0.158983 -0.021652 0.000523 0.000660 10 H 0.001388 0.002271 -0.034826 0.000163 0.000013 -0.000176 11 H 0.006847 0.000278 0.361980 -0.036892 -0.000140 -0.007363 12 H -0.036883 0.361974 0.000279 0.006846 -0.007366 -0.000140 13 C -0.029275 -0.038517 0.365921 -0.024941 -0.000132 0.005175 14 H 0.000770 0.002028 -0.039122 0.004050 0.000015 -0.000175 15 H 0.002373 0.002063 -0.033059 -0.006302 0.000005 -0.000023 16 C -0.024912 0.365870 -0.038493 -0.029323 0.005178 -0.000131 17 H 0.004045 -0.039235 0.002011 0.000773 -0.000175 0.000015 18 H -0.006263 -0.032981 0.002084 0.002353 -0.000025 0.000006 19 O 0.003106 -0.032972 -0.000167 0.002951 0.000098 -0.000046 20 O 0.002957 -0.000166 -0.032954 0.003089 -0.000045 0.000093 21 C -0.000097 0.000366 0.000365 -0.000106 -0.000233 -0.000236 22 H 0.000462 -0.000134 -0.000134 0.000461 -0.000005 -0.000005 23 H -0.000772 0.001402 0.001401 -0.000753 0.001122 0.001130 7 8 9 10 11 12 1 C -0.021786 0.000172 -0.036126 0.001388 0.006847 -0.036883 2 C 0.159141 -0.034906 -0.012668 0.002271 0.000278 0.361974 3 C -0.012612 0.002268 0.158983 -0.034826 0.361980 0.000279 4 C -0.036055 0.001387 -0.021652 0.000163 -0.036892 0.006846 5 H 0.000653 -0.000176 0.000523 0.000013 -0.000140 -0.007366 6 H 0.000525 0.000013 0.000660 -0.000176 -0.007363 -0.000140 7 C 4.932043 0.367972 0.471549 -0.040675 0.001634 -0.014498 8 H 0.367972 0.562686 -0.040667 -0.001618 -0.000062 -0.000548 9 C 0.471549 -0.040667 4.931993 0.367989 -0.014479 0.001641 10 H -0.040675 -0.001618 0.367989 0.562639 -0.000542 -0.000062 11 H 0.001634 -0.000062 -0.014479 -0.000542 0.607333 -0.000004 12 H -0.014498 -0.000548 0.001641 -0.000062 -0.000004 0.607368 13 C -0.012959 0.000142 -0.025105 -0.002531 -0.051172 0.005493 14 H 0.000637 -0.000583 -0.006416 0.008614 -0.001380 -0.000179 15 H 0.000492 0.000025 0.002907 -0.000344 -0.000888 -0.000119 16 C -0.025182 -0.002575 -0.013003 0.000141 0.005494 -0.051178 17 H -0.006457 0.008671 0.000643 -0.000591 -0.000179 -0.001348 18 H 0.002912 -0.000344 0.000494 0.000025 -0.000119 -0.000910 19 O 0.226570 -0.034800 -0.036292 0.002059 -0.000020 0.001664 20 O -0.036303 0.002057 0.226594 -0.034804 0.001671 -0.000020 21 C -0.053350 0.005551 -0.053327 0.005552 -0.000118 -0.000118 22 H 0.004158 0.000066 0.004157 0.000066 0.000001 0.000001 23 H 0.003751 -0.000344 0.003750 -0.000345 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.029275 0.000770 0.002373 -0.024912 0.004045 -0.006263 2 C -0.038517 0.002028 0.002063 0.365870 -0.039235 -0.032981 3 C 0.365921 -0.039122 -0.033059 -0.038493 0.002011 0.002084 4 C -0.024941 0.004050 -0.006302 -0.029323 0.000773 0.002353 5 H -0.000132 0.000015 0.000005 0.005178 -0.000175 -0.000025 6 H 0.005175 -0.000175 -0.000023 -0.000131 0.000015 0.000006 7 C -0.012959 0.000637 0.000492 -0.025182 -0.006457 0.002912 8 H 0.000142 -0.000583 0.000025 -0.002575 0.008671 -0.000344 9 C -0.025105 -0.006416 0.002907 -0.013003 0.000643 0.000494 10 H -0.002531 0.008614 -0.000344 0.000141 -0.000591 0.000025 11 H -0.051172 -0.001380 -0.000888 0.005494 -0.000179 -0.000119 12 H 0.005493 -0.000179 -0.000119 -0.051178 -0.001348 -0.000910 13 C 5.085918 0.359048 0.363306 0.334340 -0.030688 -0.035404 14 H 0.359048 0.627194 -0.042674 -0.030680 -0.012263 0.004895 15 H 0.363306 -0.042674 0.608932 -0.035458 0.004914 -0.011022 16 C 0.334340 -0.030680 -0.035458 5.086225 0.358990 0.363272 17 H -0.030688 -0.012263 0.004914 0.358990 0.627403 -0.042684 18 H -0.035404 0.004895 -0.011022 0.363272 -0.042684 0.608863 19 O 0.000257 -0.000005 -0.000001 0.000865 0.000188 -0.000042 20 O 0.000865 0.000186 -0.000042 0.000256 -0.000005 -0.000001 21 C -0.000033 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 19 20 21 22 23 1 C 0.003106 0.002957 -0.000097 0.000462 -0.000772 2 C -0.032972 -0.000166 0.000366 -0.000134 0.001402 3 C -0.000167 -0.032954 0.000365 -0.000134 0.001401 4 C 0.002951 0.003089 -0.000106 0.000461 -0.000753 5 H 0.000098 -0.000045 -0.000233 -0.000005 0.001122 6 H -0.000046 0.000093 -0.000236 -0.000005 0.001130 7 C 0.226570 -0.036303 -0.053350 0.004158 0.003751 8 H -0.034800 0.002057 0.005551 0.000066 -0.000344 9 C -0.036292 0.226594 -0.053327 0.004157 0.003750 10 H 0.002059 -0.034804 0.005552 0.000066 -0.000345 11 H -0.000020 0.001671 -0.000118 0.000001 -0.000006 12 H 0.001664 -0.000020 -0.000118 0.000001 -0.000006 13 C 0.000257 0.000865 -0.000033 0.000005 -0.000039 14 H -0.000005 0.000186 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000042 0.000001 0.000000 0.000002 16 C 0.000865 0.000256 -0.000034 0.000005 -0.000039 17 H 0.000188 -0.000005 -0.000011 0.000000 -0.000003 18 H -0.000042 -0.000001 0.000001 0.000000 0.000002 19 O 8.234627 -0.040869 0.250650 -0.037557 -0.044646 20 O -0.040869 8.234546 0.250633 -0.037553 -0.044651 21 C 0.250650 0.250633 4.669222 0.355658 0.361537 22 H -0.037557 -0.037553 0.355658 0.620122 -0.059682 23 H -0.044646 -0.044651 0.361537 -0.059682 0.626054 Mulliken charges: 1 1 C -0.105740 2 C -0.157574 3 C -0.157546 4 C -0.105833 5 H 0.121500 6 H 0.121501 7 C 0.087840 8 H 0.165610 9 C 0.087849 10 H 0.165595 11 H 0.128123 12 H 0.128111 13 C -0.269675 14 H 0.126052 15 H 0.144910 16 C -0.269628 17 H 0.125988 18 H 0.144889 19 O -0.495619 20 O -0.495536 21 C 0.208137 22 H 0.149907 23 H 0.151138 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015760 2 C -0.029463 3 C -0.029423 4 C 0.015668 7 C 0.253450 9 C 0.253444 13 C 0.001287 16 C 0.001249 19 O -0.495619 20 O -0.495536 21 C 0.509182 APT charges: 1 1 C -0.497435 2 C -0.482360 3 C -0.481917 4 C -0.497424 5 H 0.489257 6 H 0.489126 7 C -0.353703 8 H 0.483174 9 C -0.353593 10 H 0.483028 11 H 0.466445 12 H 0.466607 13 C -0.946192 14 H 0.408051 15 H 0.558075 16 C -0.945473 17 H 0.407163 18 H 0.558430 19 O -0.332975 20 O -0.332962 21 C -0.524209 22 H 0.634301 23 H 0.304587 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008178 2 C -0.015753 3 C -0.015472 4 C -0.008298 7 C 0.129470 9 C 0.129435 13 C 0.019934 16 C 0.020120 19 O -0.332975 20 O -0.332962 21 C 0.414679 Electronic spatial extent (au): = 1410.9388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4375 Y= 0.0004 Z= -0.6649 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6221 YY= -66.2819 ZZ= -62.7839 XY= -0.0044 XZ= 3.8746 YZ= -0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0594 YY= -1.7193 ZZ= 1.7787 XY= -0.0044 XZ= 3.8746 YZ= -0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3777 YYY= 0.0127 ZZZ= -3.1451 XYY= -4.3889 XXY= -0.0121 XXZ= 2.2982 XZZ= 9.8021 YZZ= -0.0063 YYZ= -2.9590 XYZ= -0.0180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7283 YYYY= -455.1834 ZZZZ= -374.2144 XXXY= -0.0609 XXXZ= 9.5814 YYYX= -0.0001 YYYZ= -0.0003 ZZZX= 10.5995 ZZZY= 0.0317 XXYY= -266.3890 XXZZ= -239.6000 YYZZ= -133.3069 XXYZ= -0.0125 YYXZ= 2.6257 ZZXY= 0.0110 N-N= 6.585982731915D+02 E-N=-2.482265152964D+03 KE= 4.957889143899D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163924 29.027135 2 O -19.163910 29.027144 3 O -10.286471 15.889738 4 O -10.242686 15.882576 5 O -10.242150 15.893706 6 O -10.187145 15.884729 7 O -10.187119 15.886222 8 O -10.186839 15.885264 9 O -10.186674 15.891357 10 O -10.168962 15.876888 11 O -10.168453 15.886275 12 O -1.082310 2.281218 13 O -0.993402 2.765556 14 O -0.837180 1.387729 15 O -0.757759 1.701605 16 O -0.738135 1.479145 17 O -0.733933 1.508552 18 O -0.638596 1.878860 19 O -0.608267 1.658231 20 O -0.605054 1.474452 21 O -0.588938 1.404278 22 O -0.528071 1.220467 23 O -0.500986 1.094936 24 O -0.491880 1.131257 25 O -0.473672 1.379921 26 O -0.455847 1.073900 27 O -0.443136 1.579035 28 O -0.425381 1.499233 29 O -0.410450 1.463091 30 O -0.399128 1.225094 31 O -0.392704 1.412226 32 O -0.383715 1.619665 33 O -0.360425 1.477656 34 O -0.355810 1.406711 35 O -0.342297 2.176934 36 O -0.331836 1.832254 37 O -0.323121 1.598547 38 O -0.319423 1.390194 39 O -0.273357 1.543234 40 O -0.198834 1.476893 41 O -0.186856 1.722549 42 V 0.005904 1.530557 43 V 0.019138 1.559320 44 V 0.078051 0.905530 45 V 0.101106 1.301741 46 V 0.106962 1.765922 47 V 0.113297 0.959916 48 V 0.129691 1.412503 49 V 0.136525 1.020832 50 V 0.141414 1.650947 51 V 0.145595 1.327039 52 V 0.165786 1.507104 53 V 0.171154 1.265989 54 V 0.177465 2.082588 55 V 0.186023 1.325493 56 V 0.193986 1.257296 57 V 0.201051 1.189989 58 V 0.204938 1.856739 59 V 0.242664 1.295140 60 V 0.243553 1.343867 61 V 0.246191 1.480187 62 V 0.309009 1.659749 63 V 0.313276 1.479283 64 V 0.327747 1.969841 65 V 0.360826 2.360870 66 V 0.434753 1.985461 67 V 0.467524 1.773644 68 V 0.477516 1.914431 69 V 0.497622 1.773328 70 V 0.506225 2.036754 71 V 0.524945 2.185569 72 V 0.535788 2.539145 73 V 0.537495 1.838770 74 V 0.567301 1.920698 75 V 0.568539 2.043216 76 V 0.577411 1.970328 77 V 0.583368 2.334231 78 V 0.604441 2.046096 79 V 0.641522 2.022064 80 V 0.652254 2.614696 81 V 0.659482 2.489133 82 V 0.688229 2.482683 83 V 0.702218 2.264292 84 V 0.726561 2.407034 85 V 0.744895 2.523442 86 V 0.774377 2.629599 87 V 0.775841 2.355217 88 V 0.801047 2.693035 89 V 0.816279 2.476787 90 V 0.837206 2.554293 91 V 0.837926 2.585187 92 V 0.848559 2.566507 93 V 0.848836 2.758880 94 V 0.863260 2.745617 95 V 0.864881 2.527663 96 V 0.880470 2.371995 97 V 0.884232 2.797947 98 V 0.892386 2.697621 99 V 0.893279 2.453851 100 V 0.907813 2.747227 101 V 0.938202 2.571874 102 V 0.944809 2.524893 103 V 0.954404 2.755063 104 V 0.962576 2.529836 105 V 0.982512 2.442063 106 V 1.029826 2.689898 107 V 1.064500 2.450606 108 V 1.086200 2.993797 109 V 1.122046 2.876843 110 V 1.144971 2.503672 111 V 1.147243 2.553894 112 V 1.196531 2.585669 113 V 1.224628 2.451494 114 V 1.231690 2.878896 115 V 1.245544 2.476697 116 V 1.297541 2.511473 117 V 1.344881 2.607370 118 V 1.374609 3.124054 119 V 1.431250 2.578195 120 V 1.440055 2.656842 121 V 1.463552 2.576034 122 V 1.476263 2.705115 123 V 1.480389 2.654453 124 V 1.543913 2.793801 125 V 1.580686 2.915795 126 V 1.633082 2.802450 127 V 1.652859 2.866795 128 V 1.657424 2.802566 129 V 1.710519 2.860739 130 V 1.726675 2.975125 131 V 1.756351 2.871346 132 V 1.763781 3.101001 133 V 1.787047 3.000081 134 V 1.854258 3.079615 135 V 1.867212 3.244162 136 V 1.890531 3.359589 137 V 1.904203 3.244837 138 V 1.937024 3.850696 139 V 1.971030 3.351349 140 V 1.985197 3.390051 141 V 1.994307 3.626682 142 V 2.016959 3.348347 143 V 2.027831 3.710827 144 V 2.029073 3.573686 145 V 2.070503 3.515147 146 V 2.094906 3.415659 147 V 2.120260 3.509966 148 V 2.152152 3.660241 149 V 2.172387 3.668572 150 V 2.198775 3.524831 151 V 2.241538 3.550097 152 V 2.248801 3.642780 153 V 2.288114 3.666643 154 V 2.297400 3.636069 155 V 2.319276 3.622339 156 V 2.328063 3.671640 157 V 2.367172 3.733082 158 V 2.407000 3.698382 159 V 2.410581 3.830564 160 V 2.447903 3.862756 161 V 2.458491 3.838704 162 V 2.462176 3.861029 163 V 2.514943 3.921612 164 V 2.548348 4.009720 165 V 2.594705 4.321165 166 V 2.632918 4.380518 167 V 2.658550 4.255528 168 V 2.685499 4.264642 169 V 2.695415 4.394329 170 V 2.700853 4.328887 171 V 2.735206 4.248796 172 V 2.755536 4.280739 173 V 2.839752 4.447686 174 V 2.853388 4.626809 175 V 2.869583 4.634583 176 V 2.939324 4.756061 177 V 3.125359 4.954837 178 V 3.133026 4.821117 179 V 4.016035 10.859755 180 V 4.118514 10.602871 181 V 4.151350 10.153154 182 V 4.247209 10.260598 183 V 4.287133 10.374750 184 V 4.389943 10.568784 185 V 4.421267 10.507551 186 V 4.464701 10.424643 187 V 4.521882 10.546737 188 V 4.645691 10.713007 189 V 4.892533 11.635774 Total kinetic energy from orbitals= 4.957889143899D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.817 0.016 173.594 -16.423 0.007 165.680 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 0.004998885 0.015210404 0.013683815 2 6 -0.011010585 0.001645693 -0.018197427 3 6 -0.011026804 -0.001688486 -0.018215551 4 6 0.004976285 -0.015207557 0.013659725 5 1 -0.001476251 -0.000388867 -0.000145508 6 1 -0.001470985 0.000389675 -0.000138730 7 6 -0.004300883 -0.014557124 0.020472309 8 1 -0.000382184 0.003919871 -0.011775971 9 6 -0.004288393 0.014585948 0.020454420 10 1 -0.000389434 -0.003915494 -0.011784128 11 1 0.001648323 0.000164863 0.003618507 12 1 0.001643498 -0.000139707 0.003601171 13 6 0.014050606 0.008916767 -0.000089405 14 1 -0.000764832 0.000217247 0.004957454 15 1 -0.005671079 -0.002509755 -0.003753724 16 6 0.014002284 -0.008928465 -0.000148667 17 1 -0.000736648 -0.000241536 0.004971334 18 1 -0.005665831 0.002528857 -0.003734033 19 8 -0.003957676 0.018081424 -0.000492495 20 8 -0.003999688 -0.018067665 -0.000465706 21 6 0.022883582 -0.000025500 -0.021283004 22 1 -0.000568676 0.000008853 0.007633979 23 1 -0.008493514 0.000000551 -0.002828364 ------------------------------------------------------------------- Cartesian Forces: Max 0.022883582 RMS 0.009286471 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015483980 RMS 0.003588902 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 0.00189 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02298 Eigenvalues --- 0.02371 0.02529 0.02906 0.03345 0.03487 Eigenvalues --- 0.03607 0.04079 0.04375 0.04644 0.05190 Eigenvalues --- 0.05196 0.05538 0.07206 0.07277 0.07505 Eigenvalues --- 0.07650 0.07882 0.08527 0.09269 0.09516 Eigenvalues --- 0.09588 0.10109 0.10659 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14579 0.18653 0.19120 Eigenvalues --- 0.23562 0.25506 0.25894 0.26152 0.28654 Eigenvalues --- 0.29816 0.29994 0.30414 0.31511 0.31907 Eigenvalues --- 0.32175 0.32740 0.33970 0.35267 0.35276 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41539 0.41725 0.43878 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55193 -0.55164 -0.18649 0.18634 0.14248 D67 R13 D33 D3 D34 1 -0.14232 0.13197 -0.12187 0.12184 -0.12041 RFO step: Lambda0=4.200984526D-03 Lambda=-1.19680032D-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)= 0.03928899 RMS(Int)= 0.00049446 Iteration 2 RMS(Cart)= 0.00048680 RMS(Int)= 0.00016020 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62370 0.01187 0.00000 -0.00459 -0.00472 2.61898 R2 2.66058 -0.01154 0.00000 0.00284 0.00255 2.66314 R3 2.05227 0.00071 0.00000 0.00192 0.00192 2.05419 R4 4.04680 0.00087 0.00000 0.18393 0.18406 4.23086 R5 2.05838 -0.00043 0.00000 -0.00077 -0.00077 2.05761 R6 2.85374 0.00360 0.00000 0.00560 0.00556 2.85930 R7 2.62360 0.01187 0.00000 -0.00456 -0.00470 2.61891 R8 4.04901 0.00086 0.00000 0.18328 0.18341 4.23241 R9 2.05830 -0.00041 0.00000 -0.00073 -0.00073 2.05758 R10 2.85362 0.00361 0.00000 0.00567 0.00562 2.85924 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.02816 0.00528 0.00000 0.00884 0.00884 2.03700 R13 2.64448 0.00242 0.00000 -0.02301 -0.02286 2.62162 R14 2.66732 -0.00895 0.00000 -0.03081 -0.03089 2.63642 R15 2.02807 0.00530 0.00000 0.00889 0.00889 2.03696 R16 2.66717 -0.00893 0.00000 -0.03071 -0.03079 2.63639 R17 2.08945 -0.00452 0.00000 -0.01018 -0.01018 2.07928 R18 2.10005 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R19 2.91500 0.00338 0.00000 0.01879 0.01867 2.93367 R20 2.08953 -0.00452 0.00000 -0.01020 -0.01020 2.07933 R21 2.09997 -0.00711 0.00000 -0.01741 -0.01741 2.08256 R22 2.74586 -0.01548 0.00000 -0.04365 -0.04345 2.70241 R23 2.74591 -0.01548 0.00000 -0.04371 -0.04351 2.70240 R24 2.07333 -0.00177 0.00000 0.00231 0.00231 2.07564 R25 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 2.06028 -0.00030 0.00000 0.00495 0.00479 2.06507 A2 2.10985 -0.00011 0.00000 -0.00750 -0.00758 2.10226 A3 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09468 A4 1.70233 0.00252 0.00000 0.00319 0.00320 1.70553 A5 2.09639 -0.00077 0.00000 -0.00749 -0.00764 2.08875 A6 2.09477 0.00007 0.00000 0.00581 0.00596 2.10073 A7 1.71250 0.00002 0.00000 0.00305 0.00324 1.71574 A8 1.66210 0.00101 0.00000 -0.01267 -0.01283 1.64927 A9 2.01588 -0.00079 0.00000 0.00431 0.00430 2.02018 A10 1.70194 0.00253 0.00000 0.00335 0.00336 1.70530 A11 2.09668 -0.00076 0.00000 -0.00756 -0.00771 2.08897 A12 2.09445 0.00005 0.00000 0.00576 0.00591 2.10036 A13 1.71216 0.00001 0.00000 0.00312 0.00331 1.71547 A14 1.66235 0.00102 0.00000 -0.01256 -0.01272 1.64963 A15 2.01612 -0.00078 0.00000 0.00429 0.00427 2.02039 A16 2.06023 -0.00029 0.00000 0.00496 0.00481 2.06503 A17 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A18 2.10994 -0.00012 0.00000 -0.00750 -0.00758 2.10236 A19 1.53285 0.00226 0.00000 0.00139 0.00056 1.53341 A20 1.88251 -0.00060 0.00000 -0.00881 -0.00859 1.87392 A21 1.77940 0.00556 0.00000 0.01659 0.01651 1.79591 A22 2.29955 -0.00320 0.00000 -0.03817 -0.03825 2.26130 A23 1.94732 0.00302 0.00000 0.03836 0.03849 1.98581 A24 1.90613 -0.00306 0.00000 -0.00134 -0.00142 1.90471 A25 1.88256 -0.00062 0.00000 -0.00887 -0.00865 1.87391 A26 1.53253 0.00228 0.00000 0.00166 0.00083 1.53336 A27 1.77861 0.00557 0.00000 0.01671 0.01662 1.79523 A28 2.29970 -0.00319 0.00000 -0.03819 -0.03827 2.26143 A29 1.90625 -0.00305 0.00000 -0.00135 -0.00144 1.90482 A30 1.94758 0.00302 0.00000 0.03823 0.03835 1.98594 A31 1.93895 -0.00148 0.00000 -0.00831 -0.00823 1.93071 A32 1.87870 0.00169 0.00000 0.00315 0.00321 1.88190 A33 1.96892 -0.00151 0.00000 -0.00030 -0.00050 1.96842 A34 1.83855 -0.00054 0.00000 -0.00056 -0.00058 1.83797 A35 1.92709 0.00171 0.00000 0.00918 0.00917 1.93626 A36 1.90609 0.00023 0.00000 -0.00333 -0.00319 1.90290 A37 1.96888 -0.00151 0.00000 -0.00033 -0.00053 1.96835 A38 1.93875 -0.00148 0.00000 -0.00828 -0.00821 1.93054 A39 1.87894 0.00169 0.00000 0.00316 0.00321 1.88216 A40 1.92693 0.00172 0.00000 0.00928 0.00927 1.93620 A41 1.90621 0.00023 0.00000 -0.00336 -0.00322 1.90299 A42 1.83861 -0.00055 0.00000 -0.00064 -0.00067 1.83794 A43 1.86981 0.00120 0.00000 -0.00281 -0.00281 1.86699 A44 1.86978 0.00119 0.00000 -0.00283 -0.00284 1.86695 A45 1.85877 0.00363 0.00000 0.01214 0.01204 1.87081 A46 1.88611 0.00077 0.00000 0.01881 0.01841 1.90452 A47 1.89743 0.00171 0.00000 0.01532 0.01502 1.91244 A48 1.88609 0.00076 0.00000 0.01880 0.01841 1.90450 A49 1.89739 0.00171 0.00000 0.01536 0.01505 1.91244 A50 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 D1 -1.13635 0.00080 0.00000 -0.00644 -0.00624 -1.14259 D2 -2.95098 -0.00060 0.00000 -0.00998 -0.00993 -2.96092 D3 0.61815 0.00355 0.00000 -0.01803 -0.01800 0.60015 D4 1.81365 -0.00073 0.00000 -0.03436 -0.03420 1.77945 D5 -0.00099 -0.00213 0.00000 -0.03789 -0.03789 -0.03888 D6 -2.71504 0.00202 0.00000 -0.04595 -0.04596 -2.76100 D7 -0.00072 0.00000 0.00000 0.00003 0.00003 -0.00069 D8 2.95099 -0.00154 0.00000 -0.02821 -0.02834 2.92265 D9 -2.95219 0.00155 0.00000 0.02835 0.02847 -2.92372 D10 -0.00047 0.00001 0.00000 0.00010 0.00010 -0.00037 D11 -2.95370 -0.00331 0.00000 -0.04668 -0.04663 -3.00032 D12 1.00006 -0.00063 0.00000 -0.00377 -0.00366 0.99640 D13 -1.00596 0.00050 0.00000 -0.00642 -0.00618 -1.01215 D14 -0.82419 -0.00347 0.00000 -0.05292 -0.05296 -0.87715 D15 3.12957 -0.00079 0.00000 -0.01001 -0.01000 3.11958 D16 1.12355 0.00034 0.00000 -0.01266 -0.01252 1.11102 D17 1.21312 -0.00407 0.00000 -0.05057 -0.05064 1.16248 D18 -1.11630 -0.00138 0.00000 -0.00766 -0.00767 -1.12398 D19 -3.12233 -0.00025 0.00000 -0.01032 -0.01020 -3.13253 D20 -0.58675 -0.00301 0.00000 0.01875 0.01867 -0.56808 D21 -2.76099 -0.00299 0.00000 0.01314 0.01318 -2.74781 D22 1.51759 -0.00252 0.00000 0.01648 0.01649 1.53409 D23 1.19053 0.00058 0.00000 0.01602 0.01581 1.20635 D24 -0.98371 0.00061 0.00000 0.01041 0.01033 -0.97338 D25 -2.98831 0.00108 0.00000 0.01375 0.01364 -2.97467 D26 2.96351 0.00097 0.00000 0.01387 0.01375 2.97726 D27 0.78927 0.00099 0.00000 0.00826 0.00826 0.79753 D28 -1.21533 0.00146 0.00000 0.01160 0.01157 -1.20376 D29 1.13636 -0.00078 0.00000 0.00663 0.00642 1.14278 D30 -1.81388 0.00074 0.00000 0.03447 0.03431 -1.77958 D31 2.95041 0.00061 0.00000 0.01033 0.01029 2.96069 D32 0.00017 0.00214 0.00000 0.03818 0.03817 0.03834 D33 -0.61812 -0.00355 0.00000 0.01800 0.01797 -0.60015 D34 2.71482 -0.00203 0.00000 0.04584 0.04586 2.76068 D35 -0.99872 0.00063 0.00000 0.00387 0.00377 -0.99495 D36 2.95500 0.00331 0.00000 0.04671 0.04666 3.00165 D37 1.00710 -0.00049 0.00000 0.00654 0.00631 1.01340 D38 -3.12834 0.00079 0.00000 0.01013 0.01012 -3.11823 D39 0.82537 0.00347 0.00000 0.05296 0.05301 0.87838 D40 -1.12252 -0.00033 0.00000 0.01280 0.01266 -1.10987 D41 1.11730 0.00138 0.00000 0.00778 0.00778 1.12508 D42 -1.21217 0.00405 0.00000 0.05061 0.05067 -1.16150 D43 3.12312 0.00025 0.00000 0.01044 0.01032 3.13344 D44 2.76430 0.00298 0.00000 -0.01329 -0.01332 2.75097 D45 -1.51439 0.00252 0.00000 -0.01654 -0.01655 -1.53094 D46 0.58966 0.00302 0.00000 -0.01875 -0.01867 0.57099 D47 0.98740 -0.00062 0.00000 -0.01080 -0.01072 0.97668 D48 2.99190 -0.00109 0.00000 -0.01406 -0.01395 2.97795 D49 -1.18724 -0.00059 0.00000 -0.01627 -0.01607 -1.20331 D50 -0.78536 -0.00101 0.00000 -0.00878 -0.00878 -0.79414 D51 1.21914 -0.00147 0.00000 -0.01204 -0.01201 1.20713 D52 -2.96000 -0.00097 0.00000 -0.01425 -0.01413 -2.97413 D53 -0.00082 0.00000 0.00000 -0.00003 -0.00003 -0.00085 D54 1.80606 0.00094 0.00000 -0.02733 -0.02700 1.77905 D55 -1.92057 -0.00471 0.00000 -0.01442 -0.01437 -1.93494 D56 -1.80801 -0.00093 0.00000 0.02759 0.02726 -1.78076 D57 -0.00114 0.00000 0.00000 0.00029 0.00029 -0.00085 D58 2.55542 -0.00564 0.00000 0.01320 0.01292 2.56834 D59 1.91978 0.00471 0.00000 0.01426 0.01421 1.93399 D60 -2.55654 0.00564 0.00000 -0.01304 -0.01276 -2.56930 D61 0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00010 D62 1.89230 0.00060 0.00000 0.01099 0.01107 1.90336 D63 -2.77808 0.00603 0.00000 0.02799 0.02808 -2.75000 D64 -0.09630 -0.00019 0.00000 0.01355 0.01345 -0.08285 D65 -1.89207 -0.00057 0.00000 -0.01076 -0.01084 -1.90291 D66 0.09626 0.00019 0.00000 -0.01334 -0.01325 0.08301 D67 2.77892 -0.00602 0.00000 -0.02804 -0.02814 2.75079 D68 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D69 2.17869 -0.00176 0.00000 -0.00398 -0.00405 2.17464 D70 -2.09067 -0.00132 0.00000 -0.00148 -0.00151 -2.09219 D71 -2.18311 0.00176 0.00000 0.00407 0.00414 -2.17896 D72 -0.00242 0.00000 0.00000 0.00009 0.00009 -0.00232 D73 2.01141 0.00044 0.00000 0.00260 0.00263 2.01404 D74 2.08630 0.00132 0.00000 0.00150 0.00154 2.08785 D75 -2.01619 -0.00044 0.00000 -0.00248 -0.00251 -2.01870 D76 -0.00237 0.00000 0.00000 0.00003 0.00003 -0.00234 D77 0.15231 0.00084 0.00000 -0.02009 -0.02009 0.13221 D78 2.17515 0.00393 0.00000 0.01703 0.01730 2.19246 D79 -1.88932 -0.00395 0.00000 -0.05223 -0.05245 -1.94177 D80 -0.15229 -0.00084 0.00000 0.02001 0.02002 -0.13227 D81 -2.17515 -0.00393 0.00000 -0.01711 -0.01738 -2.19252 D82 1.88935 0.00396 0.00000 0.05214 0.05236 1.94171 Item Value Threshold Converged? Maximum Force 0.015484 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.190601 0.001800 NO RMS Displacement 0.039245 0.001200 NO Predicted change in Energy=-4.012090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656842 -0.704223 1.485912 2 6 0 1.032155 -1.362031 0.325240 3 6 0 1.032481 1.362109 0.324554 4 6 0 0.656595 0.705048 1.485419 5 1 0 0.180161 -1.247806 2.297655 6 1 0 0.179422 1.249039 2.296604 7 6 0 -0.672605 -0.694469 -0.963448 8 1 0 -0.320436 -1.381857 -1.715390 9 6 0 -0.672201 0.692834 -0.964777 10 1 0 -0.319035 1.378667 -1.717641 11 1 0 0.880684 2.436975 0.239978 12 1 0 0.880763 -2.437067 0.241860 13 6 0 2.099070 0.775894 -0.574359 14 1 0 2.003171 1.169755 -1.597272 15 1 0 3.077362 1.134263 -0.215125 16 6 0 2.097888 -0.776536 -0.575210 17 1 0 1.999007 -1.169078 -1.598375 18 1 0 3.076425 -1.136874 -0.218675 19 8 0 -1.789652 -1.150718 -0.263132 20 8 0 -1.788998 1.151207 -0.265490 21 6 0 -2.441951 0.000990 0.278288 22 1 0 -3.493668 0.000977 -0.038464 23 1 0 -2.339277 0.002081 1.370298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385904 0.000000 3 C 2.399914 2.724140 0.000000 4 C 1.409272 2.399974 1.385866 0.000000 5 H 1.087030 2.151595 3.381011 2.168031 0.000000 6 H 2.168037 3.380993 2.151621 1.087033 2.496846 7 C 2.786913 2.238875 2.965767 3.118071 3.415872 8 H 3.415054 2.448279 3.677105 3.943975 4.046368 9 C 3.118333 2.965036 2.239697 2.787348 3.890510 10 H 3.943795 3.675664 2.448965 3.415436 4.823915 11 H 3.386678 3.802981 1.088822 2.144973 4.278129 12 H 2.144890 1.088840 3.803103 3.386676 2.476181 13 C 2.918131 2.553098 1.513045 2.515639 4.003254 14 H 3.851028 3.323983 2.161632 3.395909 4.933399 15 H 3.483171 3.272056 2.127136 2.989346 4.514654 16 C 2.515963 1.513077 2.553129 2.918666 3.486134 17 H 3.395633 2.161557 3.322459 3.850221 4.300401 18 H 2.991185 2.127341 3.273793 3.486000 3.838303 19 O 3.040369 2.890230 3.824148 3.533471 3.232216 20 O 3.534425 3.824164 2.890221 3.040668 4.025241 21 C 3.399735 3.732217 3.731817 3.399095 3.537344 22 H 4.477473 4.740585 4.740304 4.476898 4.529231 23 H 3.080415 3.784112 3.783121 3.079393 2.961380 6 7 8 9 10 6 H 0.000000 7 C 3.889872 0.000000 8 H 4.823647 1.077935 0.000000 9 C 3.416318 1.387303 2.234166 0.000000 10 H 4.047150 2.234214 2.760525 1.077913 0.000000 11 H 2.476423 3.696874 4.455292 2.627720 2.528163 12 H 4.277993 2.627235 2.527286 3.696477 4.454097 13 C 3.485878 3.161572 3.436837 2.799869 2.741835 14 H 4.300536 3.322174 3.453089 2.790182 2.334689 15 H 3.836667 4.238691 4.486278 3.849164 3.721935 16 C 4.003846 2.798766 2.741298 3.159778 3.433885 17 H 4.932448 2.786736 2.332120 3.317154 3.446527 18 H 4.517946 3.847808 3.720059 4.237534 4.483748 19 O 4.023473 1.395134 2.078720 2.267087 3.267430 20 O 3.232425 2.267157 3.267308 1.395115 2.078767 21 C 3.535932 2.270717 3.223017 2.270654 3.223119 22 H 4.527891 3.049203 3.846260 3.049164 3.846552 23 H 2.959187 2.951160 3.938588 2.951078 3.938494 11 12 13 14 15 11 H 0.000000 12 H 4.874042 0.000000 13 C 2.215130 3.531799 0.000000 14 H 2.498261 4.201353 1.100306 0.000000 15 H 2.594142 4.217616 1.102059 1.750850 0.000000 16 C 3.531681 2.215031 1.552431 2.200370 2.177197 17 H 4.199262 2.498946 2.200349 2.338837 2.895101 18 H 4.219484 2.592976 2.177250 2.893604 2.271141 19 O 4.500595 3.006796 4.350960 4.642201 5.376920 20 O 3.005977 4.501193 3.918333 4.019270 4.866651 21 C 4.120120 4.121392 4.684906 4.964155 5.656021 22 H 5.014636 5.015804 5.671543 5.831909 6.670382 23 H 4.192193 4.194218 4.907077 5.387651 5.756334 16 17 18 19 20 16 C 0.000000 17 H 1.100333 0.000000 18 H 1.102042 1.750839 0.000000 19 O 3.917955 4.017107 4.866300 0.000000 20 O 4.349713 4.637811 5.376788 2.301926 0.000000 21 C 4.684350 4.961152 5.656339 1.430056 1.430048 22 H 5.670813 5.828536 6.670330 2.068949 2.068929 23 H 4.907105 5.385661 5.757767 2.073433 2.073427 21 22 23 21 C 0.000000 22 H 1.098382 0.000000 23 H 1.096827 1.821327 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 -0.700492 0.704478 1.465671 2 6 0 -1.042348 1.362004 0.294550 3 6 0 -1.042397 -1.362136 0.294434 4 6 0 -0.700098 -0.704794 1.465484 5 1 0 -0.247393 1.248279 2.290665 6 1 0 -0.246389 -1.248567 2.290166 7 6 0 0.698814 0.694342 -0.944459 8 1 0 0.368342 1.381537 -1.706360 9 6 0 0.698580 -0.692960 -0.945505 10 1 0 0.367266 -1.378988 -1.708063 11 1 0 -0.888130 -2.437005 0.214485 12 1 0 -0.888722 2.437037 0.215328 13 6 0 -2.082760 -0.776217 -0.634892 14 1 0 -1.957460 -1.170283 -1.654541 15 1 0 -3.070942 -1.134609 -0.303852 16 6 0 -2.081701 0.776213 -0.636039 17 1 0 -1.953487 1.168550 -1.656022 18 1 0 -3.070116 1.136528 -0.307857 19 8 0 1.795226 1.150850 -0.212420 20 8 0 1.794857 -1.151075 -0.214306 21 6 0 2.431800 -0.000679 0.347772 22 1 0 3.492189 -0.000627 0.061383 23 1 0 2.297779 -0.001551 1.436380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376749 1.0404131 0.9659342 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 653.9131034851 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000106 0.013862 -0.000043 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=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489120784 A.U. after 13 cycles NFock= 13 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 0.002937435 0.004695019 0.004931687 2 6 -0.004603215 0.000720246 -0.006774250 3 6 -0.004622065 -0.000745048 -0.006790095 4 6 0.002929166 -0.004692072 0.004922805 5 1 -0.000907088 -0.000057507 -0.000293949 6 1 -0.000904502 0.000056965 -0.000291134 7 6 -0.000448645 -0.006612630 0.006946555 8 1 -0.000166477 0.002436002 -0.004640265 9 6 -0.000426711 0.006630737 0.006944898 10 1 -0.000175271 -0.002436562 -0.004642569 11 1 0.000906436 0.000175497 0.001931570 12 1 0.000899271 -0.000166392 0.001919093 13 6 0.004721857 0.002880770 0.000221283 14 1 -0.000433578 0.000033382 0.001383870 15 1 -0.001479438 -0.000605044 -0.001112773 16 6 0.004704503 -0.002880929 0.000202388 17 1 -0.000418860 -0.000044824 0.001389733 18 1 -0.001478994 0.000613594 -0.001104484 19 8 -0.001779215 0.004433042 -0.000189921 20 8 -0.001789406 -0.004428066 -0.000191316 21 6 0.005965984 -0.000009092 -0.006583636 22 1 -0.000467642 0.000003166 0.002492184 23 1 -0.002963545 -0.000000254 -0.000671676 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946555 RMS 0.003205865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003880085 RMS 0.001174176 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 0.00189 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02884 0.03274 0.03486 Eigenvalues --- 0.03607 0.04079 0.04366 0.04644 0.05190 Eigenvalues --- 0.05193 0.05489 0.07205 0.07277 0.07504 Eigenvalues --- 0.07636 0.07910 0.08526 0.09238 0.09515 Eigenvalues --- 0.09553 0.10090 0.10657 0.10977 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19099 Eigenvalues --- 0.23560 0.25519 0.25893 0.26145 0.28659 Eigenvalues --- 0.29815 0.29992 0.30415 0.31511 0.31907 Eigenvalues --- 0.32137 0.32740 0.33970 0.35267 0.35276 Eigenvalues --- 0.35973 0.36065 0.37512 0.38794 0.39129 Eigenvalues --- 0.41537 0.41741 0.43858 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55906 -0.55883 -0.17974 0.17960 0.14588 D67 R13 D33 D3 D34 1 -0.14572 0.12720 -0.11965 0.11962 -0.11607 RFO step: Lambda0=5.878860121D-04 Lambda=-2.36914731D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03502901 RMS(Int)= 0.00048711 Iteration 2 RMS(Cart)= 0.00053610 RMS(Int)= 0.00009790 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61898 0.00388 0.00000 -0.00457 -0.00462 2.61436 R2 2.66314 -0.00348 0.00000 0.00359 0.00349 2.66663 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 4.23086 0.00087 0.00000 0.11176 0.11180 4.34266 R5 2.05761 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R6 2.85930 0.00121 0.00000 0.00293 0.00293 2.86223 R7 2.61891 0.00388 0.00000 -0.00445 -0.00450 2.61441 R8 4.23241 0.00086 0.00000 0.10952 0.10956 4.34197 R9 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05754 R10 2.85924 0.00122 0.00000 0.00301 0.00300 2.86224 R11 2.05419 0.00021 0.00000 0.00080 0.00080 2.05499 R12 2.03700 0.00163 0.00000 0.00457 0.00457 2.04157 R13 2.62162 0.00189 0.00000 -0.00998 -0.00992 2.61170 R14 2.63642 -0.00147 0.00000 -0.01147 -0.01149 2.62493 R15 2.03696 0.00163 0.00000 0.00463 0.00463 2.04159 R16 2.63639 -0.00147 0.00000 -0.01128 -0.01130 2.62509 R17 2.07928 -0.00124 0.00000 -0.00383 -0.00383 2.07545 R18 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R19 2.93367 0.00109 0.00000 0.01025 0.01023 2.94390 R20 2.07933 -0.00124 0.00000 -0.00385 -0.00385 2.07548 R21 2.08256 -0.00187 0.00000 -0.00626 -0.00626 2.07629 R22 2.70241 -0.00359 0.00000 -0.01184 -0.01180 2.69061 R23 2.70240 -0.00359 0.00000 -0.01193 -0.01189 2.69051 R24 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07829 R25 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 A1 2.06507 -0.00011 0.00000 0.00320 0.00314 2.06822 A2 2.10226 -0.00008 0.00000 -0.00572 -0.00588 2.09638 A3 2.09468 0.00005 0.00000 -0.00333 -0.00352 2.09116 A4 1.70553 0.00112 0.00000 0.00221 0.00224 1.70777 A5 2.08875 -0.00032 0.00000 -0.00959 -0.00969 2.07906 A6 2.10073 -0.00010 0.00000 0.00307 0.00313 2.10386 A7 1.71574 0.00007 0.00000 0.01312 0.01321 1.72896 A8 1.64927 0.00032 0.00000 -0.00916 -0.00924 1.64003 A9 2.02018 -0.00020 0.00000 0.00415 0.00419 2.02437 A10 1.70530 0.00113 0.00000 0.00272 0.00275 1.70804 A11 2.08897 -0.00032 0.00000 -0.00977 -0.00987 2.07909 A12 2.10036 -0.00011 0.00000 0.00305 0.00311 2.10347 A13 1.71547 0.00006 0.00000 0.01326 0.01335 1.72882 A14 1.64963 0.00032 0.00000 -0.00899 -0.00908 1.64055 A15 2.02039 -0.00020 0.00000 0.00402 0.00405 2.02444 A16 2.06503 -0.00011 0.00000 0.00314 0.00308 2.06812 A17 2.09469 0.00005 0.00000 -0.00331 -0.00351 2.09118 A18 2.10236 -0.00008 0.00000 -0.00571 -0.00588 2.09648 A19 1.53341 0.00095 0.00000 0.01015 0.00978 1.54319 A20 1.87392 -0.00033 0.00000 -0.00537 -0.00530 1.86862 A21 1.79591 0.00235 0.00000 0.01185 0.01184 1.80776 A22 2.26130 -0.00151 0.00000 -0.03779 -0.03775 2.22355 A23 1.98581 0.00117 0.00000 0.02807 0.02802 2.01383 A24 1.90471 -0.00104 0.00000 0.00235 0.00222 1.90693 A25 1.87391 -0.00034 0.00000 -0.00506 -0.00499 1.86892 A26 1.53336 0.00096 0.00000 0.01078 0.01044 1.54380 A27 1.79523 0.00235 0.00000 0.01211 0.01211 1.80734 A28 2.26143 -0.00151 0.00000 -0.03810 -0.03806 2.22337 A29 1.90482 -0.00104 0.00000 0.00221 0.00207 1.90689 A30 1.98594 0.00117 0.00000 0.02787 0.02779 2.01373 A31 1.93071 -0.00058 0.00000 -0.00578 -0.00576 1.92496 A32 1.88190 0.00060 0.00000 0.00299 0.00302 1.88492 A33 1.96842 -0.00044 0.00000 0.00024 0.00016 1.96858 A34 1.83797 -0.00013 0.00000 0.00032 0.00031 1.83828 A35 1.93626 0.00054 0.00000 0.00179 0.00179 1.93805 A36 1.90290 0.00005 0.00000 0.00060 0.00064 1.90354 A37 1.96835 -0.00044 0.00000 0.00028 0.00020 1.96856 A38 1.93054 -0.00058 0.00000 -0.00572 -0.00570 1.92484 A39 1.88216 0.00060 0.00000 0.00294 0.00296 1.88512 A40 1.93620 0.00055 0.00000 0.00187 0.00187 1.93807 A41 1.90299 0.00004 0.00000 0.00053 0.00057 1.90356 A42 1.83794 -0.00014 0.00000 0.00024 0.00023 1.83817 A43 1.86699 0.00056 0.00000 -0.00233 -0.00278 1.86422 A44 1.86695 0.00055 0.00000 -0.00231 -0.00276 1.86419 A45 1.87081 0.00096 0.00000 0.00813 0.00774 1.87855 A46 1.90452 0.00032 0.00000 0.00997 0.00992 1.91444 A47 1.91244 0.00062 0.00000 0.00437 0.00441 1.91686 A48 1.90450 0.00032 0.00000 0.00997 0.00992 1.91442 A49 1.91244 0.00062 0.00000 0.00447 0.00451 1.91696 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -1.14259 0.00029 0.00000 -0.00335 -0.00327 -1.14586 D2 -2.96092 -0.00039 0.00000 -0.01757 -0.01750 -2.97842 D3 0.60015 0.00134 0.00000 -0.01209 -0.01208 0.58807 D4 1.77945 -0.00043 0.00000 -0.03366 -0.03359 1.74586 D5 -0.03888 -0.00111 0.00000 -0.04787 -0.04782 -0.08670 D6 -2.76100 0.00062 0.00000 -0.04240 -0.04241 -2.80340 D7 -0.00069 0.00000 0.00000 0.00036 0.00036 -0.00033 D8 2.92265 -0.00073 0.00000 -0.03032 -0.03038 2.89227 D9 -2.92372 0.00073 0.00000 0.03084 0.03090 -2.89281 D10 -0.00037 0.00000 0.00000 0.00016 0.00016 -0.00021 D11 -3.00032 -0.00161 0.00000 -0.04055 -0.04054 -3.04087 D12 0.99640 -0.00027 0.00000 -0.00275 -0.00272 0.99369 D13 -1.01215 -0.00004 0.00000 -0.00860 -0.00843 -1.02058 D14 -0.87715 -0.00164 0.00000 -0.04669 -0.04670 -0.92385 D15 3.11958 -0.00030 0.00000 -0.00890 -0.00888 3.11070 D16 1.11102 -0.00007 0.00000 -0.01475 -0.01459 1.09643 D17 1.16248 -0.00176 0.00000 -0.04218 -0.04222 1.12026 D18 -1.12398 -0.00043 0.00000 -0.00439 -0.00440 -1.12838 D19 -3.13253 -0.00020 0.00000 -0.01024 -0.01011 3.14055 D20 -0.56808 -0.00117 0.00000 0.01201 0.01199 -0.55609 D21 -2.74781 -0.00112 0.00000 0.01376 0.01376 -2.73405 D22 1.53409 -0.00099 0.00000 0.01484 0.01483 1.54892 D23 1.20635 0.00032 0.00000 0.00960 0.00955 1.21590 D24 -0.97338 0.00038 0.00000 0.01135 0.01132 -0.96206 D25 -2.97467 0.00051 0.00000 0.01243 0.01239 -2.96228 D26 2.97726 0.00053 0.00000 0.02044 0.02044 2.99770 D27 0.79753 0.00058 0.00000 0.02219 0.02221 0.81974 D28 -1.20376 0.00071 0.00000 0.02327 0.02328 -1.18048 D29 1.14278 -0.00029 0.00000 0.00346 0.00338 1.14615 D30 -1.77958 0.00043 0.00000 0.03396 0.03390 -1.74567 D31 2.96069 0.00040 0.00000 0.01810 0.01803 2.97872 D32 0.03834 0.00112 0.00000 0.04861 0.04856 0.08690 D33 -0.60015 -0.00134 0.00000 0.01169 0.01168 -0.58847 D34 2.76068 -0.00062 0.00000 0.04219 0.04221 2.80289 D35 -0.99495 0.00028 0.00000 0.00276 0.00272 -0.99223 D36 3.00165 0.00161 0.00000 0.04057 0.04057 3.04222 D37 1.01340 0.00004 0.00000 0.00870 0.00852 1.02193 D38 -3.11823 0.00031 0.00000 0.00893 0.00891 -3.10931 D39 0.87838 0.00164 0.00000 0.04675 0.04676 0.92514 D40 -1.10987 0.00007 0.00000 0.01487 0.01471 -1.09516 D41 1.12508 0.00043 0.00000 0.00450 0.00451 1.12959 D42 -1.16150 0.00176 0.00000 0.04231 0.04235 -1.11914 D43 3.13344 0.00020 0.00000 0.01043 0.01031 -3.13944 D44 2.75097 0.00111 0.00000 -0.01423 -0.01423 2.73675 D45 -1.53094 0.00099 0.00000 -0.01521 -0.01521 -1.54614 D46 0.57099 0.00117 0.00000 -0.01229 -0.01227 0.55872 D47 0.97668 -0.00039 0.00000 -0.01251 -0.01249 0.96419 D48 2.97795 -0.00052 0.00000 -0.01350 -0.01347 2.96448 D49 -1.20331 -0.00033 0.00000 -0.01058 -0.01053 -1.21384 D50 -0.79414 -0.00059 0.00000 -0.02357 -0.02359 -0.81773 D51 1.20713 -0.00072 0.00000 -0.02456 -0.02457 1.18256 D52 -2.97413 -0.00053 0.00000 -0.02164 -0.02163 -2.99576 D53 -0.00085 0.00000 0.00000 0.00001 0.00001 -0.00084 D54 1.77905 0.00027 0.00000 -0.00849 -0.00845 1.77061 D55 -1.93494 -0.00207 0.00000 -0.01255 -0.01251 -1.94745 D56 -1.78076 -0.00027 0.00000 0.00952 0.00947 -1.77129 D57 -0.00085 0.00000 0.00000 0.00102 0.00101 0.00015 D58 2.56834 -0.00234 0.00000 -0.00304 -0.00306 2.56528 D59 1.93399 0.00207 0.00000 0.01218 0.01214 1.94613 D60 -2.56930 0.00234 0.00000 0.00368 0.00368 -2.56561 D61 -0.00010 0.00000 0.00000 -0.00038 -0.00038 -0.00049 D62 1.90336 0.00032 0.00000 0.03278 0.03275 1.93612 D63 -2.75000 0.00276 0.00000 0.05674 0.05698 -2.69302 D64 -0.08285 -0.00001 0.00000 0.03223 0.03212 -0.05072 D65 -1.90291 -0.00031 0.00000 -0.03259 -0.03257 -1.93547 D66 0.08301 0.00001 0.00000 -0.03162 -0.03152 0.05149 D67 2.75079 -0.00275 0.00000 -0.05730 -0.05758 2.69320 D68 -0.00200 0.00000 0.00000 0.00027 0.00027 -0.00173 D69 2.17464 -0.00067 0.00000 -0.00563 -0.00565 2.16899 D70 -2.09219 -0.00050 0.00000 -0.00397 -0.00398 -2.09616 D71 -2.17896 0.00067 0.00000 0.00635 0.00637 -2.17259 D72 -0.00232 0.00000 0.00000 0.00045 0.00045 -0.00188 D73 2.01404 0.00017 0.00000 0.00211 0.00212 2.01616 D74 2.08785 0.00050 0.00000 0.00460 0.00461 2.09245 D75 -2.01870 -0.00017 0.00000 -0.00130 -0.00131 -2.02002 D76 -0.00234 0.00000 0.00000 0.00036 0.00036 -0.00198 D77 0.13221 0.00015 0.00000 -0.05058 -0.05058 0.08164 D78 2.19246 0.00124 0.00000 -0.02888 -0.02884 2.16362 D79 -1.94177 -0.00147 0.00000 -0.06301 -0.06299 -2.00476 D80 -0.13227 -0.00015 0.00000 0.05035 0.05035 -0.08193 D81 -2.19252 -0.00124 0.00000 0.02865 0.02861 -2.16391 D82 1.94171 0.00147 0.00000 0.06272 0.06270 2.00441 Item Value Threshold Converged? Maximum Force 0.003880 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.217296 0.001800 NO RMS Displacement 0.035005 0.001200 NO Predicted change in Energy=-9.756256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706131 -0.705337 1.509893 2 6 0 1.065748 -1.365796 0.348674 3 6 0 1.065528 1.365480 0.347748 4 6 0 0.705805 0.705781 1.509396 5 1 0 0.213689 -1.245845 2.314825 6 1 0 0.212952 1.246649 2.313832 7 6 0 -0.701800 -0.691608 -0.956015 8 1 0 -0.339716 -1.348553 -1.733500 9 6 0 -0.701132 0.690446 -0.957066 10 1 0 -0.338481 1.345711 -1.735717 11 1 0 0.923274 2.443102 0.284569 12 1 0 0.923661 -2.443492 0.286331 13 6 0 2.110816 0.778520 -0.577977 14 1 0 1.983725 1.173255 -1.594956 15 1 0 3.095810 1.136801 -0.248396 16 6 0 2.110030 -0.779326 -0.578481 17 1 0 1.980632 -1.173303 -1.595481 18 1 0 3.095306 -1.138834 -0.251085 19 8 0 -1.813714 -1.148707 -0.260184 20 8 0 -1.813023 1.149651 -0.262422 21 6 0 -2.486713 0.001197 0.241837 22 1 0 -3.530063 0.001190 -0.105940 23 1 0 -2.454265 0.002199 1.338564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383459 0.000000 3 C 2.401673 2.731276 0.000000 4 C 1.411119 2.401722 1.383484 0.000000 5 H 1.087457 2.146193 3.378467 2.167889 0.000000 6 H 2.167902 3.378458 2.146275 1.087456 2.492495 7 C 2.839571 2.298036 3.009128 3.164222 3.441467 8 H 3.468014 2.512185 3.697604 3.978666 4.087266 9 C 3.164567 3.009145 2.297672 2.839567 3.910421 10 H 3.978944 3.697136 2.512460 3.468544 4.840242 11 H 3.385446 3.812101 1.088806 2.136768 4.270103 12 H 2.136728 1.088809 3.812108 3.385450 2.460327 13 C 2.921331 2.559089 1.514634 2.517235 4.008172 14 H 3.847265 3.326734 2.157344 3.389486 4.926608 15 H 3.492222 3.277290 2.128315 2.997954 4.533621 16 C 2.517482 1.514625 2.559116 2.921750 3.490698 17 H 3.389202 2.157267 3.325503 3.846609 4.291601 18 H 2.999520 2.128457 3.278748 3.494512 3.859930 19 O 3.111168 2.951125 3.870497 3.594234 3.278791 20 O 3.595583 3.871464 2.950414 3.111407 4.060562 21 C 3.507337 3.807895 3.806691 3.506468 3.625544 22 H 4.588621 4.816307 4.815244 4.587847 4.629351 23 H 3.243156 3.904073 3.902459 3.241952 3.103012 6 7 8 9 10 6 H 0.000000 7 C 3.909670 0.000000 8 H 4.839568 1.080354 0.000000 9 C 3.441466 1.382054 2.211559 0.000000 10 H 4.088122 2.211471 2.694266 1.080364 0.000000 11 H 2.460481 3.742502 4.477097 2.692983 2.622565 12 H 4.270014 2.693445 2.621970 3.742667 4.476577 13 C 3.490501 3.196090 3.444529 2.838753 2.767873 14 H 4.291812 3.331367 3.431777 2.801512 2.332851 15 H 3.858491 4.273832 4.492812 3.888215 3.748349 16 C 4.008611 2.838418 2.767552 3.194713 3.442410 17 H 4.925809 2.799354 2.331046 3.327611 3.426862 18 H 4.536221 3.887795 3.747121 4.272893 4.490878 19 O 4.058407 1.389056 2.093626 2.259639 3.252020 20 O 3.278882 2.259673 3.252035 1.389137 2.093636 21 C 3.623880 2.258483 3.214557 2.258480 3.214551 22 H 4.627811 3.033426 3.827411 3.033536 3.827546 23 H 3.100621 2.969444 3.966538 2.969356 3.966455 11 12 13 14 15 11 H 0.000000 12 H 4.886595 0.000000 13 C 2.219251 3.540865 0.000000 14 H 2.503934 4.212344 1.098278 0.000000 15 H 2.590442 4.221690 1.098728 1.746793 0.000000 16 C 3.540804 2.219194 1.557846 2.204937 2.179968 17 H 4.210817 2.504353 2.204966 2.346561 2.897385 18 H 4.223140 2.589787 2.179982 2.896094 2.275636 19 O 4.548511 3.077071 4.383735 4.646899 5.415451 20 O 3.075636 4.549862 3.953963 4.023866 4.908870 21 C 4.194370 4.196324 4.734300 4.973163 5.717909 22 H 5.093883 5.095685 5.713718 5.830332 6.723994 23 H 4.298451 4.301044 5.011563 5.447262 5.882949 16 17 18 19 20 16 C 0.000000 17 H 1.098294 0.000000 18 H 1.098728 1.746736 0.000000 19 O 3.953925 4.022522 4.909039 0.000000 20 O 4.383058 4.643811 5.415624 2.298360 0.000000 21 C 4.734151 4.971152 5.718530 1.423809 1.423756 22 H 5.713419 5.828029 6.724303 2.071693 2.071636 23 H 5.011849 5.445983 5.884444 2.071445 2.071471 21 22 23 21 C 0.000000 22 H 1.099786 0.000000 23 H 1.097207 1.801093 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 -0.772309 0.706198 1.471506 2 6 0 -1.080341 1.365715 0.295023 3 6 0 -1.079256 -1.365561 0.296078 4 6 0 -0.771536 -0.704921 1.472043 5 1 0 -0.316165 1.247439 2.297069 6 1 0 -0.314632 -1.245055 2.297909 7 6 0 0.743461 0.691193 -0.929613 8 1 0 0.415970 1.347468 -1.722846 9 6 0 0.743258 -0.690862 -0.929695 10 1 0 0.415647 -1.346798 -1.723171 11 1 0 -0.934018 -2.443180 0.240040 12 1 0 -0.935957 2.443414 0.238257 13 6 0 -2.082694 -0.779604 -0.675458 14 1 0 -1.910566 -1.175017 -1.685525 15 1 0 -3.081211 -1.137981 -0.389567 16 6 0 -2.082357 0.778241 -0.677051 17 1 0 -1.908161 1.171541 -1.687605 18 1 0 -3.081275 1.137651 -0.393874 19 8 0 1.823327 1.149155 -0.185547 20 8 0 1.823430 -1.149204 -0.186155 21 6 0 2.473778 -0.000169 0.346618 22 1 0 3.531508 -0.000061 0.045392 23 1 0 2.392787 -0.000406 1.440832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282333 1.0116381 0.9431682 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 650.1547024056 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000266 0.008547 -0.000090 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=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149764 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 0.000391234 0.000460545 0.000602528 2 6 -0.000533471 -0.000000081 -0.000936521 3 6 -0.000533499 -0.000009365 -0.000923816 4 6 0.000395516 -0.000456069 0.000587438 5 1 0.000031170 0.000000687 0.000052291 6 1 0.000031328 -0.000000494 0.000053245 7 6 0.000671283 -0.001222923 0.000491453 8 1 -0.000241440 0.000255208 -0.000526939 9 6 0.000657037 0.001229759 0.000479182 10 1 -0.000239572 -0.000254366 -0.000521943 11 1 0.000218097 0.000045847 0.000259683 12 1 0.000220709 -0.000046555 0.000260822 13 6 0.000496979 0.000109654 0.000201329 14 1 -0.000092170 -0.000020685 0.000022559 15 1 0.000050813 0.000022761 -0.000076057 16 6 0.000503779 -0.000109988 0.000201234 17 1 -0.000088432 0.000017395 0.000022609 18 1 0.000049021 -0.000019852 -0.000072834 19 8 -0.000627355 0.000158255 0.000095563 20 8 -0.000615011 -0.000156389 0.000094070 21 6 -0.000491345 -0.000002574 0.000083146 22 1 -0.000063306 -0.000000476 -0.000240607 23 1 -0.000191366 -0.000000294 -0.000208433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229759 RMS 0.000399430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851272 RMS 0.000235256 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 --- -0.03883 0.00021 0.00189 0.00244 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02370 0.02529 0.02842 0.03202 0.03485 Eigenvalues --- 0.03607 0.04079 0.04360 0.04642 0.05189 Eigenvalues --- 0.05192 0.05462 0.07201 0.07239 0.07504 Eigenvalues --- 0.07566 0.07931 0.08525 0.09197 0.09511 Eigenvalues --- 0.09516 0.10063 0.10657 0.10972 0.11803 Eigenvalues --- 0.11866 0.12689 0.14571 0.18643 0.19021 Eigenvalues --- 0.23549 0.25513 0.25892 0.26126 0.28658 Eigenvalues --- 0.29808 0.29980 0.30415 0.31511 0.31905 Eigenvalues --- 0.32085 0.32739 0.33968 0.35267 0.35276 Eigenvalues --- 0.35973 0.36063 0.37503 0.38794 0.39115 Eigenvalues --- 0.41532 0.41736 0.43843 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.56211 -0.56188 -0.17470 0.17470 -0.15441 D63 R13 D33 D3 D20 1 0.15438 0.12450 -0.11772 0.11759 -0.11201 RFO step: Lambda0=7.231186116D-06 Lambda=-1.89281734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02400526 RMS(Int)= 0.00047625 Iteration 2 RMS(Cart)= 0.00057107 RMS(Int)= 0.00011926 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61436 0.00051 0.00000 -0.00022 -0.00024 2.61412 R2 2.66663 -0.00030 0.00000 0.00075 0.00070 2.66733 R3 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R4 4.34266 0.00051 0.00000 0.01884 0.01883 4.36149 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 2.86223 0.00019 0.00000 0.00074 0.00076 2.86299 R7 2.61441 0.00050 0.00000 -0.00050 -0.00052 2.61389 R8 4.34197 0.00050 0.00000 0.02377 0.02376 4.36573 R9 2.05754 0.00000 0.00000 0.00014 0.00014 2.05768 R10 2.86224 0.00018 0.00000 0.00053 0.00056 2.86280 R11 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R12 2.04157 0.00014 0.00000 0.00094 0.00094 2.04251 R13 2.61170 0.00085 0.00000 0.00049 0.00049 2.61219 R14 2.62493 0.00072 0.00000 0.00109 0.00110 2.62603 R15 2.04159 0.00014 0.00000 0.00083 0.00083 2.04242 R16 2.62509 0.00071 0.00000 0.00041 0.00041 2.62549 R17 2.07545 -0.00002 0.00000 0.00009 0.00009 2.07553 R18 2.07629 0.00003 0.00000 0.00014 0.00014 2.07644 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07548 -0.00002 0.00000 0.00003 0.00003 2.07550 R21 2.07629 0.00003 0.00000 0.00011 0.00011 2.07640 R22 2.69061 0.00007 0.00000 -0.00023 -0.00024 2.69037 R23 2.69051 0.00008 0.00000 0.00018 0.00016 2.69067 R24 2.07829 0.00014 0.00000 0.00206 0.00206 2.08035 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 A1 2.06822 -0.00001 0.00000 0.00046 0.00048 2.06869 A2 2.09638 0.00003 0.00000 0.00046 0.00045 2.09683 A3 2.09116 -0.00003 0.00000 -0.00041 -0.00042 2.09074 A4 1.70777 0.00034 0.00000 0.00040 0.00043 1.70820 A5 2.07906 -0.00001 0.00000 -0.00180 -0.00183 2.07723 A6 2.10386 -0.00013 0.00000 -0.00024 -0.00024 2.10361 A7 1.72896 -0.00001 0.00000 0.00558 0.00559 1.73454 A8 1.64003 -0.00002 0.00000 -0.00027 -0.00031 1.63971 A9 2.02437 0.00000 0.00000 -0.00026 -0.00023 2.02413 A10 1.70804 0.00034 0.00000 -0.00085 -0.00082 1.70722 A11 2.07909 -0.00001 0.00000 -0.00172 -0.00175 2.07734 A12 2.10347 -0.00012 0.00000 0.00070 0.00069 2.10416 A13 1.72882 -0.00002 0.00000 0.00575 0.00576 1.73457 A14 1.64055 -0.00002 0.00000 -0.00173 -0.00178 1.63877 A15 2.02444 0.00000 0.00000 -0.00022 -0.00018 2.02427 A16 2.06812 0.00000 0.00000 0.00083 0.00085 2.06897 A17 2.09118 -0.00003 0.00000 -0.00051 -0.00052 2.09066 A18 2.09648 0.00003 0.00000 0.00024 0.00023 2.09671 A19 1.54319 0.00000 0.00000 0.00466 0.00463 1.54782 A20 1.86862 -0.00012 0.00000 -0.00047 -0.00047 1.86815 A21 1.80776 0.00078 0.00000 0.00140 0.00152 1.80928 A22 2.22355 -0.00006 0.00000 -0.00648 -0.00642 2.21713 A23 2.01383 0.00005 0.00000 0.00332 0.00342 2.01726 A24 1.90693 -0.00029 0.00000 0.00009 -0.00012 1.90681 A25 1.86892 -0.00012 0.00000 -0.00184 -0.00184 1.86709 A26 1.54380 0.00000 0.00000 0.00271 0.00267 1.54646 A27 1.80734 0.00078 0.00000 0.00159 0.00171 1.80905 A28 2.22337 -0.00006 0.00000 -0.00553 -0.00547 2.21790 A29 1.90689 -0.00029 0.00000 0.00048 0.00027 1.90716 A30 2.01373 0.00004 0.00000 0.00383 0.00395 2.01767 A31 1.92496 -0.00007 0.00000 -0.00143 -0.00143 1.92353 A32 1.88492 0.00006 0.00000 0.00102 0.00102 1.88594 A33 1.96858 0.00000 0.00000 0.00040 0.00039 1.96897 A34 1.83828 0.00000 0.00000 -0.00015 -0.00015 1.83812 A35 1.93805 0.00002 0.00000 -0.00100 -0.00099 1.93706 A36 1.90354 -0.00002 0.00000 0.00123 0.00123 1.90477 A37 1.96856 0.00000 0.00000 0.00045 0.00043 1.96899 A38 1.92484 -0.00007 0.00000 -0.00128 -0.00128 1.92357 A39 1.88512 0.00007 0.00000 0.00061 0.00062 1.88574 A40 1.93807 0.00002 0.00000 -0.00109 -0.00108 1.93699 A41 1.90356 -0.00002 0.00000 0.00129 0.00128 1.90484 A42 1.83817 0.00000 0.00000 0.00010 0.00010 1.83827 A43 1.86422 0.00037 0.00000 0.00223 0.00143 1.86564 A44 1.86419 0.00037 0.00000 0.00224 0.00140 1.86559 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91444 -0.00002 0.00000 0.00093 0.00109 1.91552 A47 1.91686 0.00009 0.00000 -0.00161 -0.00144 1.91541 A48 1.91442 -0.00002 0.00000 0.00094 0.00109 1.91552 A49 1.91696 0.00009 0.00000 -0.00200 -0.00184 1.91512 A50 1.92212 0.00001 0.00000 0.00023 0.00022 1.92234 D1 -1.14586 0.00008 0.00000 -0.00155 -0.00152 -1.14738 D2 -2.97842 -0.00011 0.00000 -0.00786 -0.00784 -2.98626 D3 0.58807 0.00023 0.00000 -0.00168 -0.00168 0.58638 D4 1.74586 0.00005 0.00000 0.00069 0.00072 1.74657 D5 -0.08670 -0.00014 0.00000 -0.00561 -0.00560 -0.09231 D6 -2.80340 0.00020 0.00000 0.00056 0.00055 -2.80285 D7 -0.00033 0.00000 0.00000 -0.00006 -0.00006 -0.00039 D8 2.89227 -0.00002 0.00000 0.00251 0.00249 2.89477 D9 -2.89281 0.00002 0.00000 -0.00243 -0.00241 -2.89523 D10 -0.00021 0.00000 0.00000 0.00014 0.00014 -0.00007 D11 -3.04087 -0.00020 0.00000 -0.00667 -0.00665 -3.04752 D12 0.99369 -0.00011 0.00000 -0.00139 -0.00142 0.99226 D13 -1.02058 -0.00009 0.00000 -0.00193 -0.00179 -1.02237 D14 -0.92385 -0.00012 0.00000 -0.00700 -0.00700 -0.93085 D15 3.11070 -0.00003 0.00000 -0.00172 -0.00177 3.10893 D16 1.09643 -0.00001 0.00000 -0.00226 -0.00214 1.09430 D17 1.12026 -0.00012 0.00000 -0.00644 -0.00641 1.11385 D18 -1.12838 -0.00003 0.00000 -0.00115 -0.00118 -1.12956 D19 3.14055 -0.00001 0.00000 -0.00170 -0.00155 3.13900 D20 -0.55609 -0.00022 0.00000 -0.00015 -0.00014 -0.55623 D21 -2.73405 -0.00020 0.00000 0.00194 0.00194 -2.73210 D22 1.54892 -0.00020 0.00000 0.00216 0.00216 1.55108 D23 1.21590 0.00014 0.00000 0.00011 0.00012 1.21602 D24 -0.96206 0.00016 0.00000 0.00220 0.00220 -0.95985 D25 -2.96228 0.00016 0.00000 0.00242 0.00242 -2.95986 D26 2.99770 0.00011 0.00000 0.00620 0.00621 3.00391 D27 0.81974 0.00014 0.00000 0.00829 0.00830 0.82804 D28 -1.18048 0.00013 0.00000 0.00851 0.00851 -1.17197 D29 1.14615 -0.00008 0.00000 0.00103 0.00099 1.14714 D30 -1.74567 -0.00005 0.00000 -0.00143 -0.00146 -1.74713 D31 2.97872 0.00011 0.00000 0.00679 0.00677 2.98550 D32 0.08690 0.00014 0.00000 0.00433 0.00433 0.09122 D33 -0.58847 -0.00023 0.00000 0.00345 0.00345 -0.58503 D34 2.80289 -0.00020 0.00000 0.00099 0.00100 2.80389 D35 -0.99223 0.00011 0.00000 -0.00101 -0.00097 -0.99320 D36 3.04222 0.00020 0.00000 0.00428 0.00426 3.04649 D37 1.02193 0.00009 0.00000 -0.00050 -0.00065 1.02128 D38 -3.10931 0.00003 0.00000 -0.00047 -0.00041 -3.10973 D39 0.92514 0.00012 0.00000 0.00482 0.00482 0.92996 D40 -1.09516 0.00001 0.00000 0.00004 -0.00009 -1.09525 D41 1.12959 0.00003 0.00000 -0.00080 -0.00077 1.12882 D42 -1.11914 0.00012 0.00000 0.00449 0.00447 -1.11468 D43 -3.13944 0.00001 0.00000 -0.00029 -0.00044 -3.13988 D44 2.73675 0.00020 0.00000 -0.00727 -0.00727 2.72947 D45 -1.54614 0.00020 0.00000 -0.00764 -0.00764 -1.55379 D46 0.55872 0.00022 0.00000 -0.00516 -0.00517 0.55355 D47 0.96419 -0.00017 0.00000 -0.00534 -0.00534 0.95885 D48 2.96448 -0.00016 0.00000 -0.00571 -0.00571 2.95877 D49 -1.21384 -0.00014 0.00000 -0.00322 -0.00323 -1.21707 D50 -0.81773 -0.00014 0.00000 -0.01088 -0.01088 -0.82862 D51 1.18256 -0.00013 0.00000 -0.01125 -0.01125 1.17131 D52 -2.99576 -0.00011 0.00000 -0.00877 -0.00877 -3.00454 D53 -0.00084 0.00000 0.00000 0.00140 0.00139 0.00056 D54 1.77061 -0.00014 0.00000 0.00088 0.00087 1.77148 D55 -1.94745 -0.00071 0.00000 0.00024 0.00019 -1.94726 D56 -1.77129 0.00013 0.00000 -0.00143 -0.00141 -1.77270 D57 0.00015 0.00000 0.00000 -0.00194 -0.00193 -0.00178 D58 2.56528 -0.00058 0.00000 -0.00258 -0.00261 2.56267 D59 1.94613 0.00071 0.00000 0.00283 0.00287 1.94900 D60 -2.56561 0.00058 0.00000 0.00231 0.00235 -2.56326 D61 -0.00049 0.00000 0.00000 0.00167 0.00167 0.00118 D62 1.93612 0.00018 0.00000 0.04087 0.04086 1.97697 D63 -2.69302 0.00058 0.00000 0.04782 0.04788 -2.64513 D64 -0.05072 0.00006 0.00000 0.04069 0.04069 -0.01003 D65 -1.93547 -0.00018 0.00000 -0.04222 -0.04220 -1.97767 D66 0.05149 -0.00006 0.00000 -0.04334 -0.04334 0.00816 D67 2.69320 -0.00058 0.00000 -0.04718 -0.04722 2.64598 D68 -0.00173 0.00000 0.00000 0.00329 0.00329 0.00157 D69 2.16899 -0.00007 0.00000 0.00109 0.00110 2.17008 D70 -2.09616 -0.00007 0.00000 0.00135 0.00136 -2.09481 D71 -2.17259 0.00007 0.00000 0.00565 0.00565 -2.16694 D72 -0.00188 0.00000 0.00000 0.00345 0.00345 0.00158 D73 2.01616 0.00000 0.00000 0.00371 0.00371 2.01987 D74 2.09245 0.00007 0.00000 0.00568 0.00567 2.09813 D75 -2.02002 0.00000 0.00000 0.00348 0.00347 -2.01654 D76 -0.00198 0.00000 0.00000 0.00373 0.00373 0.00175 D77 0.08164 -0.00009 0.00000 -0.06675 -0.06674 0.01490 D78 2.16362 -0.00022 0.00000 -0.06419 -0.06428 2.09934 D79 -2.00476 -0.00016 0.00000 -0.06433 -0.06423 -2.06900 D80 -0.08193 0.00009 0.00000 0.06773 0.06773 -0.01420 D81 -2.16391 0.00022 0.00000 0.06518 0.06527 -2.09864 D82 2.00441 0.00016 0.00000 0.06557 0.06547 2.06989 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.179026 0.001800 NO RMS Displacement 0.023963 0.001200 NO Predicted change in Energy=-9.480936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728615 -0.705193 1.518063 2 6 0 1.078185 -1.366376 0.354342 3 6 0 1.080366 1.366693 0.354055 4 6 0 0.729551 0.706297 1.517701 5 1 0 0.243954 -1.244946 2.328208 6 1 0 0.245522 1.247036 2.327577 7 6 0 -0.708234 -0.691177 -0.941684 8 1 0 -0.352158 -1.342304 -1.727485 9 6 0 -0.708670 0.691136 -0.942176 10 1 0 -0.351829 1.342560 -1.727315 11 1 0 0.943571 2.445440 0.297067 12 1 0 0.940647 -2.445072 0.298052 13 6 0 2.114708 0.778422 -0.583541 14 1 0 1.972914 1.171113 -1.599416 15 1 0 3.103876 1.138583 -0.268576 16 6 0 2.114335 -0.779804 -0.582483 17 1 0 1.973952 -1.173725 -1.598062 18 1 0 3.102731 -1.140083 -0.265308 19 8 0 -1.815739 -1.149475 -0.238484 20 8 0 -1.815266 1.149605 -0.238223 21 6 0 -2.517749 0.000058 0.222632 22 1 0 -3.540079 0.000294 -0.185737 23 1 0 -2.549002 0.000101 1.319239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383333 0.000000 3 C 2.402365 2.733070 0.000000 4 C 1.411491 2.402275 1.383209 0.000000 5 H 1.087457 2.146354 3.378983 2.167966 0.000000 6 H 2.167923 3.378892 2.146176 1.087466 2.491982 7 C 2.848699 2.308001 3.018751 3.173127 3.450436 8 H 3.479592 2.525958 3.704537 3.987241 4.100423 9 C 3.173059 3.017808 2.310247 2.849509 3.918075 10 H 3.986619 3.703589 2.526631 3.479129 4.847413 11 H 3.385783 3.814622 1.088878 2.135502 4.270122 12 H 2.135547 1.088884 3.814736 3.385739 2.459108 13 C 2.922175 2.560110 1.514930 2.517753 4.008993 14 H 3.845450 3.325141 2.156605 3.387983 4.924721 15 H 3.497635 3.281199 2.129389 3.002511 4.539124 16 C 2.517555 1.515030 2.560009 2.921797 3.490960 17 H 3.388307 2.156709 3.326107 3.845907 4.291103 18 H 3.000995 2.129310 3.279863 3.495744 3.861338 19 O 3.123553 2.961973 3.881962 3.606463 3.292318 20 O 3.605017 3.879865 2.963546 3.123441 4.069499 21 C 3.565726 3.849056 3.851154 3.566642 3.689239 22 H 4.649989 4.846425 4.848395 4.650794 4.710567 23 H 3.358533 3.994342 3.996431 3.359614 3.220056 6 7 8 9 10 6 H 0.000000 7 C 3.918467 0.000000 8 H 4.848240 1.080851 0.000000 9 C 3.451201 1.382313 2.208775 0.000000 10 H 4.099768 2.209147 2.684864 1.080802 0.000000 11 H 2.458946 3.755174 4.486059 2.709835 2.644338 12 H 4.270109 2.707748 2.643907 3.754226 4.485394 13 C 3.491141 3.202654 3.448408 2.847403 2.776738 14 H 4.290796 3.330059 3.426313 2.802363 2.334563 15 H 3.862895 4.281738 4.497486 3.897365 3.756517 16 C 4.008615 2.846713 2.776873 3.203498 3.449208 17 H 4.925262 2.803178 2.335798 3.332320 3.428944 18 H 4.537074 3.896467 3.757008 4.282323 4.498329 19 O 4.071453 1.389638 2.096753 2.260228 3.251136 20 O 3.292365 2.260278 3.250876 1.389352 2.096730 21 C 3.690719 2.260040 3.208532 2.259896 3.208709 22 H 4.711887 3.011467 3.787136 3.011036 3.787226 23 H 3.221949 2.996341 3.988822 2.996389 3.988891 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 C 2.219455 3.542109 0.000000 14 H 2.506014 4.212214 1.098324 0.000000 15 H 2.587420 4.224122 1.098804 1.746788 0.000000 16 C 3.542103 2.219460 1.558227 2.204593 2.181270 17 H 4.213260 2.505851 2.204529 2.344839 2.896728 18 H 4.223057 2.587465 2.181312 2.897923 2.278669 19 O 4.563334 3.092589 4.391385 4.646628 5.425746 20 O 3.094658 4.561178 3.962540 4.025372 4.919248 21 C 4.238651 4.236137 4.766070 4.985708 5.756751 22 H 5.129810 5.127453 5.721919 5.810542 6.741268 23 H 4.384357 4.381705 5.096719 5.507952 5.980996 16 17 18 19 20 16 C 0.000000 17 H 1.098309 0.000000 18 H 1.098784 1.746857 0.000000 19 O 3.962382 4.026263 4.918552 0.000000 20 O 4.391230 4.648139 5.424952 2.299080 0.000000 21 C 4.765774 4.986790 5.755676 1.423683 1.423842 22 H 5.721745 5.811843 6.740454 2.073186 2.073318 23 H 5.096225 5.508686 5.979372 2.070193 2.070124 21 22 23 21 C 0.000000 22 H 1.100875 0.000000 23 H 1.097052 1.801995 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 -0.794914 0.704652 1.472711 2 6 0 -1.090790 1.366360 0.294488 3 6 0 -1.093213 -1.366709 0.292949 4 6 0 -0.795965 -0.706838 1.471711 5 1 0 -0.347790 1.244012 2.304417 6 1 0 -0.349563 -1.247969 2.302665 7 6 0 0.753014 0.691498 -0.918698 8 1 0 0.433339 1.342993 -1.719698 9 6 0 0.753341 -0.690815 -0.919752 10 1 0 0.432749 -1.341871 -1.720676 11 1 0 -0.954055 -2.445447 0.241827 12 1 0 -0.950718 2.445063 0.245007 13 6 0 -2.083501 -0.777930 -0.690758 14 1 0 -1.895395 -1.170213 -1.699245 15 1 0 -3.086082 -1.138110 -0.421551 16 6 0 -2.083030 0.780296 -0.689028 17 1 0 -1.896272 1.174625 -1.696951 18 1 0 -3.084873 1.140555 -0.417274 19 8 0 1.827215 1.149377 -0.165350 20 8 0 1.826514 -1.149703 -0.166080 21 6 0 2.507275 -0.000428 0.326930 22 1 0 3.547225 -0.000610 -0.034218 23 1 0 2.488302 -0.000931 1.423818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294424 1.0021126 0.9342591 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 648.8460789436 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000512 0.002197 0.000188 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=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277310 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 0.000110764 -0.000073940 -0.000117446 2 6 0.000077590 -0.000013469 0.000113234 3 6 0.000029750 0.000034251 0.000068663 4 6 0.000117291 0.000060193 -0.000081147 5 1 -0.000010524 -0.000014810 -0.000028483 6 1 -0.000001740 0.000016965 -0.000025493 7 6 -0.000146672 0.000198580 -0.000123942 8 1 0.000055539 -0.000073735 0.000113805 9 6 -0.000039866 -0.000202613 -0.000053566 10 1 0.000042509 0.000070767 0.000096514 11 1 0.000005457 -0.000010896 -0.000029446 12 1 -0.000010536 0.000014586 -0.000039376 13 6 -0.000050138 -0.000085492 -0.000034547 14 1 0.000024750 -0.000016178 0.000011132 15 1 -0.000043915 -0.000014810 0.000015888 16 6 -0.000088985 0.000075365 -0.000038018 17 1 0.000024597 0.000015007 0.000008313 18 1 -0.000039871 0.000015699 0.000017037 19 8 0.000095897 0.000151551 0.000192252 20 8 0.000014034 -0.000165670 0.000185889 21 6 -0.000011186 0.000018160 0.000305962 22 1 0.000007985 0.000001421 -0.000180858 23 1 -0.000162732 -0.000000934 -0.000376367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376367 RMS 0.000101043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371182 RMS 0.000069814 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 --- -0.03892 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02300 Eigenvalues --- 0.02370 0.02529 0.02833 0.03215 0.03485 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05189 Eigenvalues --- 0.05190 0.05472 0.07200 0.07203 0.07504 Eigenvalues --- 0.07547 0.07932 0.08524 0.09190 0.09505 Eigenvalues --- 0.09515 0.10052 0.10656 0.10970 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.18998 Eigenvalues --- 0.23519 0.25513 0.25891 0.26096 0.28658 Eigenvalues --- 0.29782 0.29951 0.30414 0.31511 0.31904 Eigenvalues --- 0.32073 0.32721 0.33949 0.35267 0.35276 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41530 0.41721 0.43833 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.56177 -0.56173 0.17450 -0.17444 0.15283 D67 R13 D33 D3 D20 1 -0.15272 0.12460 -0.11767 0.11759 -0.11197 RFO step: Lambda0=2.273017055D-07 Lambda=-1.60751535D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04060499 RMS(Int)= 0.00183652 Iteration 2 RMS(Cart)= 0.00221822 RMS(Int)= 0.00052165 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00052165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61412 -0.00016 0.00000 -0.00122 -0.00129 2.61283 R2 2.66733 0.00005 0.00000 -0.00021 -0.00037 2.66696 R3 2.05500 -0.00001 0.00000 -0.00026 -0.00026 2.05474 R4 4.36149 0.00002 0.00000 0.01850 0.01845 4.37994 R5 2.05769 -0.00001 0.00000 0.00003 0.00003 2.05772 R6 2.86299 -0.00006 0.00000 -0.00101 -0.00090 2.86209 R7 2.61389 -0.00014 0.00000 0.00122 0.00114 2.61503 R8 4.36573 0.00002 0.00000 -0.02460 -0.02463 4.34110 R9 2.05768 -0.00001 0.00000 0.00015 0.00015 2.05783 R10 2.86280 -0.00004 0.00000 0.00074 0.00086 2.86367 R11 2.05501 -0.00001 0.00000 -0.00043 -0.00043 2.05458 R12 2.04251 -0.00002 0.00000 0.00010 0.00010 2.04261 R13 2.61219 -0.00010 0.00000 0.00002 -0.00001 2.61218 R14 2.62603 0.00003 0.00000 -0.00267 -0.00271 2.62332 R15 2.04242 -0.00001 0.00000 0.00104 0.00104 2.04346 R16 2.62549 0.00007 0.00000 0.00274 0.00287 2.62836 R17 2.07553 -0.00002 0.00000 -0.00005 -0.00005 2.07548 R18 2.07644 -0.00004 0.00000 -0.00036 -0.00036 2.07608 R19 2.94462 -0.00011 0.00000 -0.00090 -0.00060 2.94402 R20 2.07550 -0.00002 0.00000 0.00022 0.00022 2.07572 R21 2.07640 -0.00004 0.00000 0.00001 0.00001 2.07641 R22 2.69037 -0.00010 0.00000 -0.00121 -0.00136 2.68901 R23 2.69067 -0.00013 0.00000 -0.00430 -0.00433 2.68634 R24 2.08035 0.00006 0.00000 0.00409 0.00409 2.08444 R25 2.07313 -0.00037 0.00000 -0.00254 -0.00254 2.07059 A1 2.06869 0.00001 0.00000 0.00122 0.00131 2.07000 A2 2.09683 -0.00003 0.00000 -0.00021 -0.00026 2.09658 A3 2.09074 0.00002 0.00000 0.00011 0.00005 2.09079 A4 1.70820 0.00006 0.00000 -0.00812 -0.00798 1.70021 A5 2.07723 0.00002 0.00000 0.00054 0.00042 2.07765 A6 2.10361 -0.00002 0.00000 0.00346 0.00339 2.10700 A7 1.73454 -0.00001 0.00000 0.00195 0.00199 1.73653 A8 1.63971 -0.00007 0.00000 -0.00247 -0.00265 1.63707 A9 2.02413 0.00000 0.00000 -0.00027 -0.00012 2.02401 A10 1.70722 0.00006 0.00000 0.00197 0.00210 1.70932 A11 2.07734 0.00002 0.00000 -0.00076 -0.00088 2.07646 A12 2.10416 -0.00002 0.00000 -0.00202 -0.00209 2.10206 A13 1.73457 0.00000 0.00000 0.00156 0.00159 1.73617 A14 1.63877 -0.00007 0.00000 0.00696 0.00680 1.64557 A15 2.02427 0.00001 0.00000 -0.00157 -0.00144 2.02283 A16 2.06897 0.00000 0.00000 -0.00155 -0.00147 2.06750 A17 2.09066 0.00002 0.00000 0.00084 0.00079 2.09144 A18 2.09671 -0.00003 0.00000 0.00102 0.00098 2.09769 A19 1.54782 -0.00014 0.00000 -0.00816 -0.00824 1.53958 A20 1.86815 0.00000 0.00000 -0.00535 -0.00532 1.86283 A21 1.80928 0.00016 0.00000 -0.00775 -0.00720 1.80208 A22 2.21713 0.00009 0.00000 0.00472 0.00490 2.22203 A23 2.01726 -0.00004 0.00000 0.00631 0.00674 2.02400 A24 1.90681 -0.00005 0.00000 0.00108 0.00005 1.90686 A25 1.86709 0.00000 0.00000 0.00555 0.00554 1.87262 A26 1.54646 -0.00014 0.00000 0.00645 0.00635 1.55282 A27 1.80905 0.00018 0.00000 -0.00638 -0.00580 1.80326 A28 2.21790 0.00008 0.00000 -0.00313 -0.00292 2.21498 A29 1.90716 -0.00006 0.00000 -0.00253 -0.00341 1.90375 A30 2.01767 -0.00003 0.00000 0.00207 0.00254 2.02021 A31 1.92353 0.00002 0.00000 -0.00003 -0.00001 1.92352 A32 1.88594 -0.00002 0.00000 -0.00089 -0.00087 1.88507 A33 1.96897 0.00001 0.00000 0.00004 -0.00003 1.96894 A34 1.83812 0.00000 0.00000 0.00066 0.00065 1.83877 A35 1.93706 -0.00001 0.00000 -0.00045 -0.00040 1.93666 A36 1.90477 0.00000 0.00000 0.00071 0.00070 1.90547 A37 1.96899 0.00002 0.00000 -0.00001 -0.00010 1.96889 A38 1.92357 0.00002 0.00000 -0.00044 -0.00041 1.92316 A39 1.88574 -0.00003 0.00000 0.00101 0.00104 1.88678 A40 1.93699 -0.00001 0.00000 0.00028 0.00034 1.93733 A41 1.90484 0.00000 0.00000 -0.00005 -0.00005 1.90479 A42 1.83827 0.00001 0.00000 -0.00082 -0.00084 1.83743 A43 1.86564 0.00011 0.00000 0.00142 -0.00236 1.86328 A44 1.86559 0.00010 0.00000 0.00196 -0.00144 1.86415 A45 1.87945 -0.00010 0.00000 0.00054 -0.00228 1.87717 A46 1.91552 -0.00002 0.00000 0.00208 0.00275 1.91827 A47 1.91541 0.00006 0.00000 -0.00355 -0.00280 1.91261 A48 1.91552 -0.00001 0.00000 0.00218 0.00285 1.91836 A49 1.91512 0.00006 0.00000 -0.00056 0.00017 1.91530 A50 1.92234 0.00000 0.00000 -0.00067 -0.00071 1.92163 D1 -1.14738 0.00004 0.00000 -0.00074 -0.00057 -1.14795 D2 -2.98626 0.00000 0.00000 0.00178 0.00184 -2.98441 D3 0.58638 -0.00001 0.00000 -0.00788 -0.00789 0.57850 D4 1.74657 0.00002 0.00000 0.00435 0.00446 1.75103 D5 -0.09231 -0.00001 0.00000 0.00687 0.00688 -0.08543 D6 -2.80285 -0.00002 0.00000 -0.00280 -0.00285 -2.80570 D7 -0.00039 0.00000 0.00000 0.00367 0.00368 0.00329 D8 2.89477 -0.00002 0.00000 0.00522 0.00518 2.89994 D9 -2.89523 0.00003 0.00000 -0.00135 -0.00130 -2.89652 D10 -0.00007 0.00000 0.00000 0.00020 0.00021 0.00013 D11 -3.04752 0.00001 0.00000 0.00790 0.00797 -3.03955 D12 0.99226 -0.00003 0.00000 0.00705 0.00687 0.99913 D13 -1.02237 -0.00005 0.00000 0.01158 0.01221 -1.01016 D14 -0.93085 0.00004 0.00000 0.00672 0.00672 -0.92413 D15 3.10893 0.00000 0.00000 0.00588 0.00562 3.11454 D16 1.09430 -0.00002 0.00000 0.01041 0.01096 1.10526 D17 1.11385 0.00003 0.00000 0.00621 0.00633 1.12018 D18 -1.12956 -0.00001 0.00000 0.00537 0.00523 -1.12433 D19 3.13900 -0.00003 0.00000 0.00990 0.01057 -3.13361 D20 -0.55623 0.00000 0.00000 0.01477 0.01481 -0.54142 D21 -2.73210 -0.00001 0.00000 0.01474 0.01475 -2.71735 D22 1.55108 -0.00001 0.00000 0.01539 0.01539 1.56647 D23 1.21602 0.00003 0.00000 0.00436 0.00441 1.22043 D24 -0.95985 0.00002 0.00000 0.00433 0.00436 -0.95549 D25 -2.95986 0.00002 0.00000 0.00498 0.00500 -2.95486 D26 3.00391 -0.00001 0.00000 0.00524 0.00527 3.00918 D27 0.82804 -0.00002 0.00000 0.00521 0.00522 0.83325 D28 -1.17197 -0.00002 0.00000 0.00586 0.00585 -1.16611 D29 1.14714 -0.00005 0.00000 0.00321 0.00306 1.15021 D30 -1.74713 -0.00003 0.00000 0.00168 0.00159 -1.74554 D31 2.98550 0.00000 0.00000 0.00603 0.00598 2.99147 D32 0.09122 0.00001 0.00000 0.00451 0.00450 0.09572 D33 -0.58503 0.00000 0.00000 -0.00579 -0.00579 -0.59082 D34 2.80389 0.00002 0.00000 -0.00732 -0.00727 2.79662 D35 -0.99320 0.00003 0.00000 0.00396 0.00414 -0.98907 D36 3.04649 0.00000 0.00000 0.00373 0.00365 3.05013 D37 1.02128 0.00005 0.00000 0.00051 -0.00006 1.02122 D38 -3.10973 0.00000 0.00000 0.00381 0.00405 -3.10567 D39 0.92996 -0.00004 0.00000 0.00358 0.00356 0.93353 D40 -1.09525 0.00001 0.00000 0.00036 -0.00014 -1.09539 D41 1.12882 0.00000 0.00000 0.00363 0.00375 1.13257 D42 -1.11468 -0.00003 0.00000 0.00340 0.00326 -1.11141 D43 -3.13988 0.00002 0.00000 0.00018 -0.00045 -3.14033 D44 2.72947 0.00001 0.00000 0.01235 0.01235 2.74182 D45 -1.55379 0.00001 0.00000 0.01263 0.01263 -1.54115 D46 0.55355 0.00000 0.00000 0.01293 0.01290 0.56645 D47 0.95885 -0.00002 0.00000 0.00612 0.00609 0.96494 D48 2.95877 -0.00001 0.00000 0.00640 0.00638 2.96515 D49 -1.21707 -0.00002 0.00000 0.00670 0.00664 -1.21043 D50 -0.82862 0.00001 0.00000 0.00106 0.00106 -0.82756 D51 1.17131 0.00002 0.00000 0.00134 0.00135 1.17266 D52 -3.00454 0.00001 0.00000 0.00164 0.00161 -3.00292 D53 0.00056 0.00000 0.00000 -0.00645 -0.00644 -0.00588 D54 1.77148 -0.00014 0.00000 0.00535 0.00531 1.77678 D55 -1.94726 -0.00018 0.00000 -0.00063 -0.00087 -1.94813 D56 -1.77270 0.00015 0.00000 0.00671 0.00675 -1.76595 D57 -0.00178 0.00001 0.00000 0.01850 0.01849 0.01671 D58 2.56267 -0.00003 0.00000 0.01253 0.01232 2.57498 D59 1.94900 0.00017 0.00000 -0.01757 -0.01736 1.93164 D60 -2.56326 0.00003 0.00000 -0.00578 -0.00562 -2.56888 D61 0.00118 -0.00001 0.00000 -0.01176 -0.01179 -0.01060 D62 1.97697 0.00014 0.00000 0.08782 0.08760 2.06458 D63 -2.64513 0.00005 0.00000 0.07639 0.07642 -2.56871 D64 -0.01003 0.00008 0.00000 0.09725 0.09712 0.08709 D65 -1.97767 -0.00012 0.00000 -0.08079 -0.08064 -2.05831 D66 0.00816 -0.00005 0.00000 -0.07866 -0.07858 -0.07042 D67 2.64598 -0.00005 0.00000 -0.08557 -0.08572 2.56026 D68 0.00157 0.00000 0.00000 -0.01626 -0.01626 -0.01469 D69 2.17008 0.00003 0.00000 -0.01663 -0.01661 2.15347 D70 -2.09481 0.00002 0.00000 -0.01749 -0.01747 -2.11227 D71 -2.16694 -0.00003 0.00000 -0.01591 -0.01592 -2.18286 D72 0.00158 0.00000 0.00000 -0.01627 -0.01627 -0.01470 D73 2.01987 0.00000 0.00000 -0.01714 -0.01713 2.00275 D74 2.09813 -0.00003 0.00000 -0.01687 -0.01689 2.08123 D75 -2.01654 0.00000 0.00000 -0.01724 -0.01725 -2.03379 D76 0.00175 0.00000 0.00000 -0.01811 -0.01810 -0.01635 D77 0.01490 -0.00011 0.00000 -0.14422 -0.14412 -0.12922 D78 2.09934 -0.00019 0.00000 -0.14008 -0.14048 1.95886 D79 -2.06900 -0.00016 0.00000 -0.14184 -0.14140 -2.21040 D80 -0.01420 0.00010 0.00000 0.13724 0.13714 0.12294 D81 -2.09864 0.00018 0.00000 0.13317 0.13356 -1.96508 D82 2.06989 0.00016 0.00000 0.13297 0.13252 2.20240 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.306466 0.001800 NO RMS Displacement 0.040487 0.001200 NO Predicted change in Energy=-9.361409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761568 -0.707489 1.525344 2 6 0 1.101434 -1.368919 0.359701 3 6 0 1.087462 1.363685 0.354004 4 6 0 0.755954 0.703794 1.524298 5 1 0 0.292169 -1.249015 2.343072 6 1 0 0.282576 1.243358 2.340918 7 6 0 -0.716333 -0.692230 -0.909095 8 1 0 -0.370139 -1.349712 -1.694095 9 6 0 -0.708755 0.690057 -0.909728 10 1 0 -0.366642 1.337229 -1.705623 11 1 0 0.950252 2.442603 0.299782 12 1 0 0.966448 -2.448067 0.305706 13 6 0 2.116974 0.779007 -0.591858 14 1 0 1.969212 1.175236 -1.605478 15 1 0 3.107238 1.138656 -0.280431 16 6 0 2.116663 -0.778894 -0.596886 17 1 0 1.953868 -1.169244 -1.610623 18 1 0 3.112115 -1.140247 -0.303901 19 8 0 -1.803600 -1.143730 -0.173499 20 8 0 -1.802042 1.150974 -0.183921 21 6 0 -2.554920 0.006712 0.196395 22 1 0 -3.526124 0.005168 -0.326537 23 1 0 -2.711176 0.010252 1.280901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382651 0.000000 3 C 2.401667 2.732646 0.000000 4 C 1.411294 2.402453 1.383815 0.000000 5 H 1.087320 2.145471 3.378621 2.167705 0.000000 6 H 2.168039 3.379310 2.147125 1.087236 2.492392 7 C 2.847967 2.317763 3.012620 3.168267 3.450170 8 H 3.472463 2.526653 3.698896 3.980330 4.092371 9 C 3.169316 3.021195 2.297214 2.840783 3.916957 10 H 3.986587 3.707297 2.521345 3.477622 4.849187 11 H 3.385363 3.814989 1.088958 2.135568 4.270380 12 H 2.135207 1.088898 3.813979 3.385780 2.458300 13 C 2.920503 2.559369 1.515387 2.517171 4.007068 14 H 3.847740 3.329818 2.156981 3.389654 4.927525 15 H 3.488731 3.274287 2.129001 2.995780 4.528615 16 C 2.518976 1.514555 2.560096 2.923921 3.491867 17 H 3.386604 2.156083 3.320565 3.843306 4.289442 18 H 3.009732 2.129670 3.286599 3.506322 3.869158 19 O 3.107485 2.962134 3.863112 3.584296 3.276654 20 O 3.598272 3.882725 2.946836 3.108267 4.065877 21 C 3.643526 3.909981 3.890137 3.634712 3.780342 22 H 4.724579 4.875790 4.857353 4.716975 4.824846 23 H 3.554555 4.157730 4.137701 3.544183 3.425499 6 7 8 9 10 6 H 0.000000 7 C 3.912404 0.000000 8 H 4.840596 1.080905 0.000000 9 C 3.443193 1.382308 2.211458 0.000000 10 H 4.099365 2.208041 2.686968 1.081352 0.000000 11 H 2.459719 3.750475 4.483372 2.699377 2.641535 12 H 4.270409 2.718539 2.644249 3.759177 4.488991 13 C 3.490245 3.208240 3.454288 2.844943 2.778567 14 H 4.292251 3.344328 3.443222 2.809088 2.343605 15 H 3.855017 4.285681 4.503618 3.893464 3.760113 16 C 4.010495 2.851464 2.777388 3.199793 3.445879 17 H 4.922250 2.801724 2.332498 3.322321 3.417046 18 H 4.547849 3.901793 3.755344 4.279730 4.494938 19 O 4.046308 1.388202 2.099869 2.259091 3.250755 20 O 3.275511 2.258771 3.253367 1.390869 2.100153 21 C 3.765588 2.256332 3.191724 2.258051 3.190064 22 H 4.811925 2.953077 3.696776 2.957490 3.695753 23 H 3.406866 3.044498 4.022506 3.044779 4.022069 11 12 13 14 15 11 H 0.000000 12 H 4.890701 0.000000 13 C 2.218966 3.541658 0.000000 14 H 2.504898 4.217403 1.098297 0.000000 15 H 2.586410 4.217953 1.098616 1.747052 0.000000 16 C 3.541549 2.218964 1.557910 2.204002 2.181372 17 H 4.207414 2.506532 2.204579 2.344536 2.902771 18 H 4.227872 2.585711 2.181000 2.891677 2.279029 19 O 4.546370 3.099049 4.386667 4.654275 5.416370 20 O 3.078538 4.566987 3.957708 4.030356 4.910244 21 C 4.269717 4.293940 4.800456 5.007990 5.793850 22 H 5.135299 5.157644 5.702085 5.762244 6.729667 23 H 4.503885 4.529819 5.235384 5.620890 6.129030 16 17 18 19 20 16 C 0.000000 17 H 1.098426 0.000000 18 H 1.098791 1.746396 0.000000 19 O 3.959902 4.023002 4.917446 0.000000 20 O 4.387616 4.639585 5.423378 2.294728 0.000000 21 C 4.803140 4.997736 5.803542 1.422961 1.421549 22 H 5.703409 5.749646 6.736371 2.076168 2.075010 23 H 5.239930 5.613801 6.143775 2.066555 2.067238 21 22 23 21 C 0.000000 22 H 1.103040 0.000000 23 H 1.095710 1.802227 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 -0.815986 0.716247 1.465662 2 6 0 -1.111216 1.367958 0.282516 3 6 0 -1.088521 -1.364551 0.297755 4 6 0 -0.805940 -0.694978 1.475363 5 1 0 -0.381214 1.265346 2.297364 6 1 0 -0.363783 -1.226928 2.314178 7 6 0 0.757738 0.688191 -0.907843 8 1 0 0.441038 1.338720 -1.710880 9 6 0 0.754496 -0.694082 -0.898470 10 1 0 0.446368 -1.348230 -1.702504 11 1 0 -0.945901 -2.443363 0.257083 12 1 0 -0.977548 2.447136 0.225892 13 6 0 -2.081361 -0.790330 -0.692668 14 1 0 -1.892114 -1.193468 -1.696621 15 1 0 -3.082118 -1.151061 -0.418230 16 6 0 -2.085700 0.767485 -0.709295 17 1 0 -1.883877 1.150950 -1.718632 18 1 0 -3.093151 1.127580 -0.458866 19 8 0 1.813436 1.148770 -0.132941 20 8 0 1.819438 -1.145940 -0.126306 21 6 0 2.553006 0.003636 0.275132 22 1 0 3.544256 0.004658 -0.208726 23 1 0 2.665957 0.008574 1.364994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9402333 0.9974345 0.9283114 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 648.5642468104 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003738 0.000522 -0.001444 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490421604 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.000143664 -0.000124408 0.000047356 2 6 -0.000184703 -0.000135201 -0.000066249 3 6 0.000218763 -0.000026323 0.000344516 4 6 0.000069408 0.000243865 -0.000320399 5 1 -0.000106748 -0.000001736 -0.000054539 6 1 -0.000165404 -0.000010156 -0.000071404 7 6 0.000676451 -0.000047262 -0.000340466 8 1 0.000129572 0.000034490 0.000006977 9 6 -0.000405687 0.000073825 -0.000862878 10 1 0.000274223 0.000009640 0.000165866 11 1 -0.000112800 -0.000030091 -0.000061601 12 1 0.000040764 -0.000004654 0.000034059 13 6 -0.000376237 -0.000048237 -0.000084367 14 1 -0.000004406 -0.000019228 -0.000003051 15 1 0.000010873 0.000018642 0.000040539 16 6 -0.000045190 0.000108173 -0.000060722 17 1 -0.000009271 0.000025263 0.000015153 18 1 -0.000024825 -0.000025549 0.000030071 19 8 -0.000605635 -0.000395762 0.000783079 20 8 0.000199003 0.000561165 0.000818133 21 6 -0.000047690 -0.000202579 0.000190856 22 1 0.000230900 -0.000033443 -0.000320714 23 1 0.000094975 0.000029568 -0.000230216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862878 RMS 0.000262158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000686046 RMS 0.000119207 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 --- -0.03892 -0.00027 0.00037 0.00199 0.00412 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05189 Eigenvalues --- 0.05189 0.05472 0.07200 0.07204 0.07503 Eigenvalues --- 0.07547 0.07930 0.08524 0.09190 0.09482 Eigenvalues --- 0.09511 0.10038 0.10656 0.10965 0.11805 Eigenvalues --- 0.11872 0.12666 0.14568 0.18627 0.18990 Eigenvalues --- 0.23387 0.25511 0.25890 0.25957 0.28657 Eigenvalues --- 0.29601 0.29902 0.30414 0.31509 0.31903 Eigenvalues --- 0.32028 0.32719 0.33947 0.35266 0.35275 Eigenvalues --- 0.35973 0.36063 0.37395 0.38793 0.39098 Eigenvalues --- 0.41526 0.41661 0.43831 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56197 0.56134 0.17505 -0.17463 0.15282 D63 R13 D3 D33 D20 1 -0.15219 -0.12435 -0.11776 0.11759 0.11214 RFO step: Lambda0=7.227568648D-10 Lambda=-6.11352101D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06183139 RMS(Int)= 0.02492300 Iteration 2 RMS(Cart)= 0.03341615 RMS(Int)= 0.00338539 Iteration 3 RMS(Cart)= 0.00155630 RMS(Int)= 0.00308699 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00308699 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00308699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61283 -0.00003 0.00000 0.00579 0.00547 2.61830 R2 2.66696 0.00020 0.00000 -0.00044 -0.00105 2.66590 R3 2.05474 0.00001 0.00000 -0.00127 -0.00127 2.05346 R4 4.37994 -0.00029 0.00000 -0.12612 -0.12630 4.25364 R5 2.05772 0.00000 0.00000 0.00058 0.00058 2.05830 R6 2.86209 -0.00003 0.00000 0.00382 0.00455 2.86664 R7 2.61503 -0.00028 0.00000 -0.00799 -0.00826 2.60678 R8 4.34110 -0.00029 0.00000 0.09008 0.08959 4.43070 R9 2.05783 -0.00001 0.00000 -0.00034 -0.00034 2.05750 R10 2.86367 -0.00016 0.00000 -0.00517 -0.00454 2.85913 R11 2.05458 0.00001 0.00000 -0.00023 -0.00023 2.05435 R12 2.04261 0.00002 0.00000 0.00358 0.00358 2.04620 R13 2.61218 0.00023 0.00000 0.00160 0.00134 2.61353 R14 2.62332 0.00069 0.00000 0.02122 0.02249 2.64581 R15 2.04346 -0.00003 0.00000 -0.00131 -0.00131 2.04215 R16 2.62836 0.00023 0.00000 -0.00848 -0.00915 2.61921 R17 2.07548 0.00000 0.00000 0.00046 0.00046 2.07594 R18 2.07608 0.00003 0.00000 0.00121 0.00121 2.07729 R19 2.94402 0.00001 0.00000 -0.00044 0.00131 2.94533 R20 2.07572 -0.00002 0.00000 -0.00015 -0.00015 2.07557 R21 2.07641 -0.00001 0.00000 -0.00102 -0.00102 2.07539 R22 2.68901 -0.00007 0.00000 -0.01325 -0.01318 2.67583 R23 2.68634 0.00021 0.00000 0.00433 0.00284 2.68917 R24 2.08444 -0.00005 0.00000 0.00838 0.00838 2.09282 R25 2.07059 -0.00024 0.00000 -0.00652 -0.00652 2.06407 A1 2.07000 -0.00003 0.00000 -0.00676 -0.00633 2.06367 A2 2.09658 -0.00002 0.00000 0.00223 0.00197 2.09855 A3 2.09079 0.00003 0.00000 0.00146 0.00114 2.09192 A4 1.70021 -0.00005 0.00000 0.01394 0.01469 1.71491 A5 2.07765 0.00001 0.00000 -0.00465 -0.00536 2.07229 A6 2.10700 -0.00004 0.00000 -0.00740 -0.00828 2.09872 A7 1.73653 0.00004 0.00000 0.00323 0.00344 1.73997 A8 1.63707 -0.00005 0.00000 0.02395 0.02314 1.66021 A9 2.02401 0.00004 0.00000 -0.00478 -0.00418 2.01983 A10 1.70932 -0.00003 0.00000 -0.03417 -0.03339 1.67593 A11 2.07646 0.00000 0.00000 0.00349 0.00245 2.07891 A12 2.10206 0.00002 0.00000 0.01357 0.01257 2.11464 A13 1.73617 -0.00005 0.00000 -0.00189 -0.00157 1.73459 A14 1.64557 -0.00005 0.00000 -0.01330 -0.01417 1.63140 A15 2.02283 0.00003 0.00000 0.00442 0.00503 2.02786 A16 2.06750 0.00006 0.00000 0.00663 0.00717 2.07467 A17 2.09144 -0.00002 0.00000 -0.00230 -0.00266 2.08879 A18 2.09769 -0.00005 0.00000 -0.00237 -0.00264 2.09505 A19 1.53958 0.00001 0.00000 0.03378 0.03368 1.57325 A20 1.86283 0.00003 0.00000 0.02912 0.02892 1.89176 A21 1.80208 -0.00011 0.00000 -0.01892 -0.01479 1.78729 A22 2.22203 -0.00004 0.00000 -0.01606 -0.01602 2.20602 A23 2.02400 0.00008 0.00000 0.00564 0.00778 2.03178 A24 1.90686 0.00000 0.00000 -0.01505 -0.02006 1.88680 A25 1.87262 -0.00001 0.00000 -0.02727 -0.02689 1.84574 A26 1.55282 -0.00005 0.00000 -0.03865 -0.03823 1.51458 A27 1.80326 -0.00026 0.00000 -0.03505 -0.03186 1.77139 A28 2.21498 0.00002 0.00000 0.02454 0.02385 2.23883 A29 1.90375 0.00011 0.00000 0.00575 -0.00153 1.90222 A30 2.02021 0.00004 0.00000 0.02766 0.02877 2.04898 A31 1.92352 0.00000 0.00000 -0.00018 -0.00004 1.92348 A32 1.88507 -0.00006 0.00000 0.00273 0.00290 1.88797 A33 1.96894 0.00007 0.00000 0.00053 0.00002 1.96895 A34 1.83877 0.00002 0.00000 -0.00295 -0.00302 1.83575 A35 1.93666 -0.00002 0.00000 0.00139 0.00164 1.93831 A36 1.90547 -0.00002 0.00000 -0.00174 -0.00169 1.90377 A37 1.96889 0.00000 0.00000 -0.00049 -0.00088 1.96802 A38 1.92316 0.00000 0.00000 -0.00177 -0.00164 1.92152 A39 1.88678 -0.00003 0.00000 -0.00166 -0.00156 1.88521 A40 1.93733 0.00000 0.00000 -0.00172 -0.00150 1.93583 A41 1.90479 0.00001 0.00000 0.00296 0.00297 1.90776 A42 1.83743 0.00001 0.00000 0.00299 0.00293 1.84036 A43 1.86328 -0.00030 0.00000 -0.01415 -0.03268 1.83060 A44 1.86415 -0.00025 0.00000 -0.01981 -0.04227 1.82188 A45 1.87717 0.00043 0.00000 -0.00685 -0.02395 1.85322 A46 1.91827 -0.00019 0.00000 0.00507 0.00863 1.92690 A47 1.91261 -0.00014 0.00000 0.00310 0.00785 1.92046 A48 1.91836 -0.00018 0.00000 0.00477 0.00847 1.92683 A49 1.91530 -0.00015 0.00000 -0.01352 -0.00874 1.90655 A50 1.92163 0.00023 0.00000 0.00707 0.00680 1.92843 D1 -1.14795 0.00003 0.00000 -0.00798 -0.00722 -1.15517 D2 -2.98441 0.00000 0.00000 -0.01897 -0.01866 -3.00308 D3 0.57850 -0.00007 0.00000 0.02740 0.02734 0.60584 D4 1.75103 -0.00003 0.00000 -0.02199 -0.02147 1.72956 D5 -0.08543 -0.00005 0.00000 -0.03298 -0.03292 -0.11835 D6 -2.80570 -0.00012 0.00000 0.01339 0.01309 -2.79261 D7 0.00329 -0.00004 0.00000 -0.02628 -0.02627 -0.02298 D8 2.89994 -0.00007 0.00000 -0.01771 -0.01797 2.88197 D9 -2.89652 0.00002 0.00000 -0.01243 -0.01219 -2.90872 D10 0.00013 -0.00001 0.00000 -0.00386 -0.00390 -0.00376 D11 -3.03955 -0.00004 0.00000 -0.01205 -0.01134 -3.05089 D12 0.99913 -0.00001 0.00000 -0.01295 -0.01418 0.98495 D13 -1.01016 0.00003 0.00000 0.00057 0.00356 -1.00659 D14 -0.92413 -0.00003 0.00000 -0.01227 -0.01193 -0.93606 D15 3.11454 0.00000 0.00000 -0.01317 -0.01476 3.09978 D16 1.10526 0.00004 0.00000 0.00035 0.00298 1.10823 D17 1.12018 0.00001 0.00000 -0.01134 -0.01030 1.10988 D18 -1.12433 0.00004 0.00000 -0.01224 -0.01314 -1.13747 D19 -3.13361 0.00008 0.00000 0.00128 0.00460 -3.12901 D20 -0.54142 0.00007 0.00000 -0.04189 -0.04172 -0.58314 D21 -2.71735 0.00006 0.00000 -0.03792 -0.03786 -2.75521 D22 1.56647 0.00007 0.00000 -0.03961 -0.03961 1.52686 D23 1.22043 -0.00002 0.00000 -0.01203 -0.01179 1.20864 D24 -0.95549 -0.00003 0.00000 -0.00805 -0.00793 -0.96343 D25 -2.95486 -0.00003 0.00000 -0.00975 -0.00969 -2.96455 D26 3.00918 0.00001 0.00000 0.00307 0.00320 3.01238 D27 0.83325 0.00000 0.00000 0.00704 0.00706 0.84031 D28 -1.16611 0.00001 0.00000 0.00535 0.00531 -1.16081 D29 1.15021 0.00004 0.00000 0.00323 0.00221 1.15242 D30 -1.74554 0.00008 0.00000 -0.00538 -0.00612 -1.75166 D31 2.99147 -0.00003 0.00000 -0.01890 -0.01924 2.97223 D32 0.09572 0.00000 0.00000 -0.02752 -0.02758 0.06815 D33 -0.59082 0.00012 0.00000 0.03690 0.03705 -0.55376 D34 2.79662 0.00015 0.00000 0.02828 0.02872 2.82534 D35 -0.98907 -0.00001 0.00000 -0.02185 -0.02070 -1.00976 D36 3.05013 -0.00001 0.00000 -0.02716 -0.02747 3.02266 D37 1.02122 -0.00001 0.00000 -0.04246 -0.04609 0.97513 D38 -3.10567 0.00001 0.00000 -0.01545 -0.01393 -3.11960 D39 0.93353 0.00001 0.00000 -0.02075 -0.02070 0.91283 D40 -1.09539 0.00001 0.00000 -0.03606 -0.03932 -1.13471 D41 1.13257 0.00000 0.00000 -0.01666 -0.01570 1.11688 D42 -1.11141 0.00000 0.00000 -0.02197 -0.02247 -1.13388 D43 -3.14033 0.00000 0.00000 -0.03728 -0.04109 3.10177 D44 2.74182 -0.00007 0.00000 -0.04881 -0.04900 2.69281 D45 -1.54115 -0.00008 0.00000 -0.05089 -0.05101 -1.59217 D46 0.56645 -0.00010 0.00000 -0.05088 -0.05114 0.51531 D47 0.96494 -0.00001 0.00000 -0.00311 -0.00315 0.96179 D48 2.96515 -0.00001 0.00000 -0.00520 -0.00516 2.95999 D49 -1.21043 -0.00004 0.00000 -0.00518 -0.00529 -1.21572 D50 -0.82756 0.00007 0.00000 0.00504 0.00504 -0.82252 D51 1.17266 0.00006 0.00000 0.00295 0.00303 1.17568 D52 -3.00292 0.00004 0.00000 0.00297 0.00290 -3.00003 D53 -0.00588 -0.00002 0.00000 0.02017 0.02017 0.01429 D54 1.77678 -0.00008 0.00000 -0.04260 -0.04293 1.73386 D55 -1.94813 0.00025 0.00000 0.07146 0.07010 -1.87803 D56 -1.76595 -0.00003 0.00000 -0.04198 -0.04146 -1.80741 D57 0.01671 -0.00010 0.00000 -0.10475 -0.10456 -0.08785 D58 2.57498 0.00023 0.00000 0.00931 0.00847 2.58345 D59 1.93164 -0.00013 0.00000 0.00575 0.00767 1.93931 D60 -2.56888 -0.00020 0.00000 -0.05702 -0.05543 -2.62431 D61 -0.01060 0.00013 0.00000 0.05704 0.05759 0.04699 D62 2.06458 -0.00005 0.00000 0.18197 0.17988 2.24445 D63 -2.56871 -0.00008 0.00000 0.21263 0.21306 -2.35565 D64 0.08709 -0.00003 0.00000 0.16416 0.16218 0.24927 D65 -2.05831 -0.00007 0.00000 -0.20843 -0.20524 -2.26356 D66 -0.07042 -0.00017 0.00000 -0.25395 -0.25090 -0.32132 D67 2.56026 0.00011 0.00000 -0.15422 -0.15226 2.40801 D68 -0.01469 0.00003 0.00000 0.05060 0.05055 0.03586 D69 2.15347 0.00003 0.00000 0.04657 0.04659 2.20006 D70 -2.11227 0.00005 0.00000 0.05097 0.05105 -2.06122 D71 -2.18286 -0.00001 0.00000 0.04937 0.04932 -2.13353 D72 -0.01470 -0.00001 0.00000 0.04535 0.04536 0.03067 D73 2.00275 0.00001 0.00000 0.04975 0.04982 2.05257 D74 2.08123 -0.00002 0.00000 0.05319 0.05306 2.13429 D75 -2.03379 -0.00001 0.00000 0.04916 0.04910 -1.98469 D76 -0.01635 0.00001 0.00000 0.05356 0.05356 0.03721 D77 -0.12922 -0.00010 0.00000 -0.31870 -0.31722 -0.44644 D78 1.95886 -0.00017 0.00000 -0.31414 -0.31647 1.64238 D79 -2.21040 -0.00009 0.00000 -0.30019 -0.29724 -2.50765 D80 0.12294 0.00019 0.00000 0.35244 0.35067 0.47361 D81 -1.96508 0.00026 0.00000 0.34769 0.34982 -1.61526 D82 2.20240 0.00019 0.00000 0.34454 0.34160 2.54401 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.614173 0.001800 NO RMS Displacement 0.091249 0.001200 NO Predicted change in Energy=-5.943521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808452 -0.696106 1.537599 2 6 0 1.093201 -1.355118 0.352545 3 6 0 1.148115 1.376786 0.371422 4 6 0 0.824489 0.714539 1.537427 5 1 0 0.352499 -1.231853 2.365780 6 1 0 0.376681 1.258036 2.365614 7 6 0 -0.708039 -0.695331 -0.825120 8 1 0 -0.410516 -1.337179 -1.644857 9 6 0 -0.740136 0.687276 -0.835370 10 1 0 -0.411264 1.358733 -1.615634 11 1 0 1.008546 2.455288 0.318536 12 1 0 0.956164 -2.434741 0.307795 13 6 0 2.117035 0.779243 -0.625200 14 1 0 1.915231 1.170129 -1.631815 15 1 0 3.127307 1.133648 -0.375972 16 6 0 2.107533 -0.779309 -0.617374 17 1 0 1.931697 -1.175401 -1.626611 18 1 0 3.101067 -1.147032 -0.327857 19 8 0 -1.768744 -1.149313 -0.031965 20 8 0 -1.767481 1.120662 -0.012080 21 6 0 -2.605493 -0.019675 0.137713 22 1 0 -3.405961 -0.013681 -0.627603 23 1 0 -3.036183 -0.020421 1.141476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385544 0.000000 3 C 2.402545 2.732521 0.000000 4 C 1.410736 2.399923 1.379446 0.000000 5 H 1.086647 2.148709 3.378678 2.167345 0.000000 6 H 2.165803 3.375562 2.141498 1.087113 2.490006 7 C 2.807524 2.250928 3.028315 3.149286 3.405061 8 H 3.467692 2.500220 3.722945 3.982676 4.083931 9 C 3.153230 2.990592 2.344624 2.842351 3.888994 10 H 3.956381 3.674524 2.525941 3.447297 4.811042 11 H 3.384884 3.811498 1.088781 2.133021 4.268093 12 H 2.134734 1.089205 3.816888 3.383385 2.458995 13 C 2.926901 2.561195 1.512985 2.520282 4.012986 14 H 3.840961 3.315160 2.155025 3.382510 4.918578 15 H 3.519494 3.295797 2.129534 3.023197 4.562056 16 C 2.517627 1.516960 2.558701 2.919067 3.490580 17 H 3.391700 2.156950 3.334636 3.848235 4.293744 18 H 2.989874 2.130205 3.266906 3.482461 3.849351 19 O 3.051372 2.894984 3.879686 3.558341 3.202447 20 O 3.512490 3.800781 2.951842 3.047001 3.960159 21 C 3.751302 3.938261 4.011769 3.776644 3.896585 22 H 4.786971 4.796103 4.865291 4.807740 4.956845 23 H 3.923606 4.410855 4.478115 3.949902 3.801270 6 7 8 9 10 6 H 0.000000 7 C 3.895259 0.000000 8 H 4.841352 1.082800 0.000000 9 C 3.437928 1.383018 2.205070 0.000000 10 H 4.059721 2.220848 2.696070 1.080658 0.000000 11 H 2.454220 3.765769 4.500162 2.741396 2.638050 12 H 4.266968 2.660566 2.623986 3.732459 4.467648 13 C 3.493286 3.193021 3.450718 2.866366 2.776520 14 H 4.284192 3.318470 3.419921 2.813973 2.334183 15 H 3.885577 4.272795 4.497915 3.920128 3.756182 16 C 4.005601 2.824474 2.776240 3.210547 3.451388 17 H 4.927225 2.800189 2.347865 3.351763 3.451292 18 H 4.523429 3.867892 3.755245 4.286851 4.502632 19 O 4.018279 1.400103 2.116954 2.253121 3.262062 20 O 3.204643 2.254170 3.247814 1.386026 2.113619 21 C 3.935664 2.232463 3.119502 2.219511 3.128717 22 H 4.988486 2.789703 3.429160 2.764260 3.439176 23 H 3.844556 3.121419 4.048657 3.111364 4.048940 11 12 13 14 15 11 H 0.000000 12 H 4.890322 0.000000 13 C 2.220026 3.542286 0.000000 14 H 2.505511 4.204400 1.098540 0.000000 15 H 2.591954 4.232587 1.099257 1.745738 0.000000 16 C 3.542079 2.218567 1.558601 2.205987 2.181196 17 H 4.221103 2.505898 2.204043 2.345593 2.885357 18 H 4.215825 2.581251 2.183407 2.911314 2.281338 19 O 4.563917 3.031977 4.378417 4.637995 5.413092 20 O 3.097880 4.490151 3.947398 4.023475 4.908312 21 C 4.383995 4.306608 4.850008 4.998380 5.870180 22 H 5.145761 5.075888 5.579626 5.543007 6.638017 23 H 4.813127 4.739494 5.506021 5.798710 6.451598 16 17 18 19 20 16 C 0.000000 17 H 1.098346 0.000000 18 H 1.098249 1.747854 0.000000 19 O 3.937655 4.029496 4.878792 0.000000 20 O 4.357981 4.643547 5.380047 2.270063 0.000000 21 C 4.833199 5.003462 5.835453 1.415988 1.423050 22 H 5.566409 5.553216 6.611789 2.079645 2.085718 23 H 5.488832 5.803112 6.410462 2.063435 2.059700 21 22 23 21 C 0.000000 22 H 1.107472 0.000000 23 H 1.092261 1.807324 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 -0.816351 0.666077 1.481635 2 6 0 -1.065150 1.358971 0.307867 3 6 0 -1.153857 -1.371586 0.254345 4 6 0 -0.849608 -0.743774 1.444369 5 1 0 -0.373441 1.174440 2.333808 6 1 0 -0.428024 -1.314104 2.268266 7 6 0 0.755028 0.706682 -0.844587 8 1 0 0.484679 1.373178 -1.654001 9 6 0 0.770465 -0.675502 -0.890081 10 1 0 0.451811 -1.322380 -1.694959 11 1 0 -1.026270 -2.450070 0.176644 12 1 0 -0.913923 2.437542 0.294419 13 6 0 -2.091760 -0.736216 -0.748533 14 1 0 -1.871186 -1.103616 -1.760044 15 1 0 -3.111853 -1.083940 -0.532055 16 6 0 -2.063407 0.821368 -0.699920 17 1 0 -1.859119 1.241020 -1.694165 18 1 0 -3.058894 1.194221 -0.423991 19 8 0 1.802300 1.126463 -0.015557 20 8 0 1.772844 -1.143069 -0.054806 21 6 0 2.620978 -0.017801 0.143970 22 1 0 3.439046 -0.014353 -0.602520 23 1 0 3.027979 -0.048413 1.157107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9671737 0.9964033 0.9244178 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 649.4756350821 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.016458 0.000691 0.006687 Ang= -2.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490020840 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 -0.000023145 -0.000365784 -0.000782376 2 6 0.000795084 0.000184430 0.000766579 3 6 -0.001027594 0.000671094 -0.001443950 4 6 0.000323565 -0.000293213 0.001572548 5 1 -0.000266031 0.000028753 -0.000058993 6 1 -0.000012107 -0.000001075 -0.000017170 7 6 -0.001633415 -0.001717362 -0.001643051 8 1 0.000439801 -0.000177124 0.000319645 9 6 0.005883824 0.001487312 0.000367711 10 1 -0.000320714 -0.000141256 -0.000466586 11 1 0.000538182 0.000097046 0.000171891 12 1 -0.000322164 0.000103286 -0.000289143 13 6 0.000739311 -0.000511737 -0.000012794 14 1 -0.000127769 -0.000116869 0.000114301 15 1 -0.000180185 0.000016962 -0.000018030 16 6 -0.001040761 0.000266483 -0.000067109 17 1 0.000063476 0.000097198 0.000034707 18 1 0.000010945 0.000037842 0.000167018 19 8 -0.000977404 -0.002110709 -0.000723870 20 8 -0.006800283 0.001162235 -0.001059443 21 6 0.001377691 0.001387891 0.002486066 22 1 0.001933632 0.000421754 0.000092853 23 1 0.000626061 -0.000527155 0.000489196 ------------------------------------------------------------------- Cartesian Forces: Max 0.006800283 RMS 0.001353401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003682837 RMS 0.000567118 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 0.00036 0.00149 0.00279 0.00431 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02299 Eigenvalues --- 0.02373 0.02528 0.02832 0.03216 0.03499 Eigenvalues --- 0.03608 0.04079 0.04362 0.04637 0.05185 Eigenvalues --- 0.05188 0.05468 0.07197 0.07201 0.07503 Eigenvalues --- 0.07547 0.07930 0.08523 0.09184 0.09385 Eigenvalues --- 0.09513 0.09992 0.10656 0.10958 0.11801 Eigenvalues --- 0.11870 0.12564 0.14557 0.18551 0.18958 Eigenvalues --- 0.22765 0.25303 0.25518 0.25886 0.28539 Eigenvalues --- 0.28656 0.29881 0.30409 0.31505 0.31813 Eigenvalues --- 0.31906 0.32726 0.33948 0.35262 0.35272 Eigenvalues --- 0.35972 0.36062 0.36974 0.38791 0.39046 Eigenvalues --- 0.41453 0.41521 0.43826 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56453 0.55898 -0.17565 0.17407 -0.15744 D67 R13 D3 D33 D54 1 0.15317 -0.12364 -0.11787 0.11763 -0.11248 RFO step: Lambda0=9.814429820D-06 Lambda=-1.37766845D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04664126 RMS(Int)= 0.00252880 Iteration 2 RMS(Cart)= 0.00307454 RMS(Int)= 0.00083553 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00083553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61830 -0.00034 0.00000 -0.00505 -0.00517 2.61313 R2 2.66590 0.00040 0.00000 0.00205 0.00184 2.66775 R3 2.05346 0.00005 0.00000 0.00082 0.00082 2.05428 R4 4.25364 -0.00037 0.00000 0.08732 0.08729 4.34093 R5 2.05830 -0.00005 0.00000 -0.00058 -0.00058 2.05772 R6 2.86664 -0.00041 0.00000 -0.00462 -0.00439 2.86225 R7 2.60678 0.00130 0.00000 0.00631 0.00624 2.61301 R8 4.43070 -0.00026 0.00000 -0.06676 -0.06690 4.36379 R9 2.05750 0.00002 0.00000 0.00027 0.00027 2.05776 R10 2.85913 0.00017 0.00000 0.00279 0.00295 2.86208 R11 2.05435 -0.00001 0.00000 -0.00005 -0.00005 2.05430 R12 2.04620 -0.00002 0.00000 -0.00243 -0.00243 2.04377 R13 2.61353 0.00192 0.00000 0.00124 0.00122 2.61475 R14 2.64581 0.00042 0.00000 -0.01291 -0.01242 2.63339 R15 2.04215 0.00015 0.00000 0.00111 0.00111 2.04325 R16 2.61921 0.00368 0.00000 0.01550 0.01519 2.63440 R17 2.07594 -0.00012 0.00000 -0.00029 -0.00029 2.07565 R18 2.07729 -0.00016 0.00000 -0.00104 -0.00104 2.07625 R19 2.94533 -0.00017 0.00000 -0.00261 -0.00212 2.94321 R20 2.07557 -0.00008 0.00000 -0.00027 -0.00027 2.07531 R21 2.07539 0.00004 0.00000 0.00095 0.00095 2.07634 R22 2.67583 0.00065 0.00000 0.01044 0.01053 2.68636 R23 2.68917 -0.00132 0.00000 -0.00532 -0.00585 2.68332 R24 2.09282 -0.00146 0.00000 -0.00632 -0.00632 2.08650 R25 2.06407 0.00020 0.00000 0.00282 0.00282 2.06689 A1 2.06367 0.00031 0.00000 0.00475 0.00487 2.06854 A2 2.09855 -0.00013 0.00000 -0.00143 -0.00150 2.09705 A3 2.09192 -0.00016 0.00000 -0.00177 -0.00185 2.09008 A4 1.71491 0.00021 0.00000 -0.01346 -0.01322 1.70169 A5 2.07229 0.00006 0.00000 0.00502 0.00472 2.07701 A6 2.09872 -0.00008 0.00000 0.00526 0.00493 2.10365 A7 1.73997 -0.00030 0.00000 -0.00531 -0.00525 1.73472 A8 1.66021 -0.00010 0.00000 -0.01216 -0.01236 1.64785 A9 2.01983 0.00010 0.00000 0.00377 0.00384 2.02368 A10 1.67593 0.00007 0.00000 0.02002 0.02023 1.69616 A11 2.07891 0.00012 0.00000 -0.00069 -0.00107 2.07784 A12 2.11464 -0.00033 0.00000 -0.00604 -0.00634 2.10830 A13 1.73459 0.00021 0.00000 0.00293 0.00302 1.73761 A14 1.63140 -0.00010 0.00000 0.00713 0.00689 1.63829 A15 2.02786 0.00014 0.00000 -0.00470 -0.00456 2.02329 A16 2.07467 -0.00029 0.00000 -0.00527 -0.00512 2.06955 A17 2.08879 0.00016 0.00000 0.00168 0.00155 2.09034 A18 2.09505 0.00011 0.00000 0.00120 0.00110 2.09616 A19 1.57325 0.00012 0.00000 -0.02471 -0.02464 1.54861 A20 1.89176 -0.00027 0.00000 -0.02163 -0.02172 1.87003 A21 1.78729 -0.00038 0.00000 -0.00453 -0.00324 1.78406 A22 2.20602 -0.00008 0.00000 0.01393 0.01354 2.21956 A23 2.03178 -0.00006 0.00000 -0.00052 -0.00051 2.03127 A24 1.88680 0.00041 0.00000 0.01691 0.01538 1.90217 A25 1.84574 0.00006 0.00000 0.02040 0.02054 1.86628 A26 1.51458 0.00036 0.00000 0.02633 0.02657 1.54115 A27 1.77139 0.00064 0.00000 0.01865 0.01929 1.79069 A28 2.23883 -0.00025 0.00000 -0.01476 -0.01537 2.22346 A29 1.90222 -0.00052 0.00000 0.00098 -0.00127 1.90095 A30 2.04898 0.00032 0.00000 -0.01724 -0.01721 2.03177 A31 1.92348 -0.00003 0.00000 -0.00164 -0.00161 1.92187 A32 1.88797 -0.00003 0.00000 -0.00092 -0.00090 1.88707 A33 1.96895 0.00000 0.00000 0.00041 0.00032 1.96927 A34 1.83575 0.00004 0.00000 0.00189 0.00188 1.83763 A35 1.93831 0.00000 0.00000 -0.00139 -0.00135 1.93696 A36 1.90377 0.00003 0.00000 0.00182 0.00183 1.90560 A37 1.96802 0.00044 0.00000 0.00156 0.00153 1.96955 A38 1.92152 -0.00004 0.00000 0.00242 0.00241 1.92393 A39 1.88521 -0.00021 0.00000 -0.00102 -0.00100 1.88421 A40 1.93583 -0.00015 0.00000 0.00053 0.00056 1.93638 A41 1.90776 -0.00017 0.00000 -0.00235 -0.00238 1.90538 A42 1.84036 0.00011 0.00000 -0.00144 -0.00144 1.83892 A43 1.83060 -0.00053 0.00000 0.02172 0.01709 1.84769 A44 1.82188 -0.00072 0.00000 0.03334 0.02698 1.84886 A45 1.85322 0.00214 0.00000 0.02450 0.02000 1.87321 A46 1.92690 -0.00116 0.00000 -0.01158 -0.01057 1.91633 A47 1.92046 -0.00049 0.00000 -0.00946 -0.00834 1.91212 A48 1.92683 -0.00158 0.00000 -0.01360 -0.01252 1.91431 A49 1.90655 0.00007 0.00000 0.00772 0.00892 1.91547 A50 1.92843 0.00105 0.00000 0.00317 0.00305 1.93148 D1 -1.15517 -0.00024 0.00000 0.00041 0.00059 -1.15459 D2 -3.00308 -0.00003 0.00000 0.01336 0.01345 -2.98963 D3 0.60584 -0.00025 0.00000 -0.02102 -0.02106 0.58479 D4 1.72956 -0.00017 0.00000 0.00692 0.00704 1.73660 D5 -0.11835 0.00004 0.00000 0.01987 0.01990 -0.09844 D6 -2.79261 -0.00018 0.00000 -0.01451 -0.01460 -2.80722 D7 -0.02298 0.00020 0.00000 0.02313 0.02313 0.00014 D8 2.88197 0.00010 0.00000 0.01202 0.01195 2.89392 D9 -2.90872 0.00012 0.00000 0.01660 0.01665 -2.89207 D10 -0.00376 0.00002 0.00000 0.00549 0.00548 0.00171 D11 -3.05089 -0.00003 0.00000 0.00679 0.00708 -3.04381 D12 0.98495 0.00007 0.00000 0.00806 0.00771 0.99267 D13 -1.00659 -0.00011 0.00000 -0.00041 0.00033 -1.00627 D14 -0.93606 0.00001 0.00000 0.00675 0.00694 -0.92912 D15 3.09978 0.00012 0.00000 0.00802 0.00757 3.10735 D16 1.10823 -0.00006 0.00000 -0.00045 0.00019 1.10842 D17 1.10988 0.00003 0.00000 0.00674 0.00708 1.11696 D18 -1.13747 0.00014 0.00000 0.00801 0.00772 -1.12975 D19 -3.12901 -0.00004 0.00000 -0.00046 0.00033 -3.12868 D20 -0.58314 0.00010 0.00000 0.01894 0.01898 -0.56416 D21 -2.75521 0.00000 0.00000 0.01528 0.01528 -2.73993 D22 1.52686 0.00001 0.00000 0.01627 0.01628 1.54314 D23 1.20864 0.00026 0.00000 -0.00326 -0.00318 1.20546 D24 -0.96343 0.00017 0.00000 -0.00693 -0.00689 -0.97031 D25 -2.96455 0.00018 0.00000 -0.00593 -0.00589 -2.97044 D26 3.01238 -0.00011 0.00000 -0.01476 -0.01473 2.99765 D27 0.84031 -0.00020 0.00000 -0.01843 -0.01844 0.82188 D28 -1.16081 -0.00019 0.00000 -0.01743 -0.01744 -1.17824 D29 1.15242 -0.00018 0.00000 -0.00216 -0.00244 1.14998 D30 -1.75166 -0.00009 0.00000 0.00893 0.00871 -1.74295 D31 2.97223 0.00013 0.00000 0.01314 0.01307 2.98530 D32 0.06815 0.00022 0.00000 0.02423 0.02423 0.09237 D33 -0.55376 -0.00004 0.00000 -0.02196 -0.02192 -0.57569 D34 2.82534 0.00005 0.00000 -0.01088 -0.01077 2.81457 D35 -1.00976 0.00014 0.00000 0.00954 0.00990 -0.99986 D36 3.02266 0.00028 0.00000 0.01352 0.01336 3.03603 D37 0.97513 -0.00015 0.00000 0.02508 0.02404 0.99917 D38 -3.11960 -0.00005 0.00000 0.00449 0.00496 -3.11464 D39 0.91283 0.00009 0.00000 0.00846 0.00842 0.92125 D40 -1.13471 -0.00034 0.00000 0.02003 0.01910 -1.11561 D41 1.11688 -0.00020 0.00000 0.00731 0.00764 1.12452 D42 -1.13388 -0.00007 0.00000 0.01129 0.01110 -1.12278 D43 3.10177 -0.00050 0.00000 0.02285 0.02178 3.12355 D44 2.69281 -0.00002 0.00000 0.01750 0.01745 2.71026 D45 -1.59217 0.00000 0.00000 0.01837 0.01833 -1.57383 D46 0.51531 0.00001 0.00000 0.02028 0.02021 0.53552 D47 0.96179 0.00002 0.00000 -0.00959 -0.00960 0.95219 D48 2.95999 0.00003 0.00000 -0.00872 -0.00871 2.95128 D49 -1.21572 0.00005 0.00000 -0.00681 -0.00683 -1.22255 D50 -0.82252 -0.00019 0.00000 -0.01578 -0.01576 -0.83828 D51 1.17568 -0.00018 0.00000 -0.01491 -0.01487 1.16081 D52 -3.00003 -0.00016 0.00000 -0.01300 -0.01299 -3.01302 D53 0.01429 0.00004 0.00000 -0.00980 -0.00980 0.00449 D54 1.73386 0.00048 0.00000 0.03657 0.03634 1.77020 D55 -1.87803 -0.00050 0.00000 -0.04068 -0.04088 -1.91891 D56 -1.80741 0.00015 0.00000 0.03449 0.03485 -1.77256 D57 -0.08785 0.00059 0.00000 0.08086 0.08100 -0.00685 D58 2.58345 -0.00039 0.00000 0.00360 0.00378 2.58723 D59 1.93931 -0.00033 0.00000 -0.01720 -0.01671 1.92260 D60 -2.62431 0.00011 0.00000 0.02917 0.02944 -2.59487 D61 0.04699 -0.00087 0.00000 -0.04808 -0.04778 -0.00079 D62 2.24445 -0.00078 0.00000 -0.08597 -0.08628 2.15818 D63 -2.35565 -0.00085 0.00000 -0.11692 -0.11638 -2.47203 D64 0.24927 -0.00046 0.00000 -0.06621 -0.06631 0.18296 D65 -2.26356 0.00146 0.00000 0.10722 0.10796 -2.15560 D66 -0.32132 0.00163 0.00000 0.13867 0.13934 -0.18198 D67 2.40801 0.00063 0.00000 0.07102 0.07161 2.47962 D68 0.03586 -0.00010 0.00000 -0.01802 -0.01801 0.01785 D69 2.20006 0.00006 0.00000 -0.01328 -0.01326 2.18680 D70 -2.06122 0.00001 0.00000 -0.01612 -0.01610 -2.07732 D71 -2.13353 -0.00005 0.00000 -0.01509 -0.01509 -2.14863 D72 0.03067 0.00011 0.00000 -0.01035 -0.01034 0.02033 D73 2.05257 0.00005 0.00000 -0.01319 -0.01318 2.03939 D74 2.13429 -0.00011 0.00000 -0.01767 -0.01769 2.11660 D75 -1.98469 0.00004 0.00000 -0.01293 -0.01293 -1.99763 D76 0.03721 -0.00001 0.00000 -0.01577 -0.01577 0.02143 D77 -0.44644 0.00068 0.00000 0.15216 0.15242 -0.29403 D78 1.64238 -0.00058 0.00000 0.14408 0.14337 1.78575 D79 -2.50765 -0.00036 0.00000 0.13402 0.13481 -2.37284 D80 0.47361 -0.00136 0.00000 -0.17949 -0.17992 0.29369 D81 -1.61526 -0.00038 0.00000 -0.17273 -0.17212 -1.78738 D82 2.54401 -0.00072 0.00000 -0.17300 -0.17366 2.37035 Item Value Threshold Converged? Maximum Force 0.003683 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.299509 0.001800 NO RMS Displacement 0.046385 0.001200 NO Predicted change in Energy=-8.618669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783209 -0.704841 1.529171 2 6 0 1.102752 -1.365259 0.357036 3 6 0 1.114959 1.368053 0.360659 4 6 0 0.789699 0.706855 1.530706 5 1 0 0.313346 -1.243045 2.348502 6 1 0 0.326270 1.247821 2.351891 7 6 0 -0.715789 -0.689649 -0.873092 8 1 0 -0.387615 -1.341352 -1.671377 9 6 0 -0.718325 0.694013 -0.871102 10 1 0 -0.388165 1.352399 -1.662689 11 1 0 0.980930 2.447432 0.308459 12 1 0 0.962637 -2.443784 0.303648 13 6 0 2.114341 0.777081 -0.611885 14 1 0 1.931795 1.164688 -1.623268 15 1 0 3.114082 1.141373 -0.338093 16 6 0 2.117181 -0.780376 -0.603676 17 1 0 1.956612 -1.178608 -1.614458 18 1 0 3.112218 -1.137796 -0.304668 19 8 0 -1.781214 -1.146095 -0.099494 20 8 0 -1.786877 1.142882 -0.096425 21 6 0 -2.580813 -0.002942 0.173790 22 1 0 -3.469344 -0.002697 -0.481660 23 1 0 -2.877690 -0.006971 1.226472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382808 0.000000 3 C 2.402575 2.733341 0.000000 4 C 1.411711 2.401907 1.382746 0.000000 5 H 1.087079 2.145702 3.378156 2.167444 0.000000 6 H 2.167614 3.377952 2.145109 1.087087 2.490903 7 C 2.831624 2.297119 3.017933 3.161481 3.426957 8 H 3.466912 2.517186 3.705101 3.979266 4.081720 9 C 3.157960 3.010855 2.309221 2.836016 3.896459 10 H 3.973955 3.699701 2.520628 3.464370 4.828882 11 H 3.386156 3.814946 1.088921 2.135431 4.269317 12 H 2.134953 1.088898 3.815305 3.385573 2.458614 13 C 2.924401 2.559637 1.514547 2.519981 4.011033 14 H 3.840867 3.318064 2.155120 3.385490 4.918487 15 H 3.511146 3.288138 2.129819 3.013962 4.554928 16 C 2.516788 1.514636 2.559323 2.920556 3.490450 17 H 3.388766 2.156550 3.330908 3.848209 4.290633 18 H 2.995780 2.127803 3.272763 3.487897 3.857989 19 O 3.069775 2.928090 3.862706 3.563785 3.223238 20 O 3.558368 3.853097 2.946232 3.078380 4.010144 21 C 3.694098 3.931684 3.946299 3.702078 3.826667 22 H 4.756117 4.843970 4.858425 4.763667 4.884365 23 H 3.739094 4.294739 4.310634 3.748579 3.601324 6 7 8 9 10 6 H 0.000000 7 C 3.903869 0.000000 8 H 4.837369 1.081515 0.000000 9 C 3.433012 1.383665 2.211904 0.000000 10 H 4.078996 2.213766 2.693765 1.081243 0.000000 11 H 2.458305 3.757152 4.488602 2.711699 2.637981 12 H 4.269452 2.697929 2.634247 3.748525 4.483542 13 C 3.493246 3.198306 3.445296 2.845715 2.774476 14 H 4.287950 3.318287 3.414998 2.794714 2.327876 15 H 3.875467 4.278642 4.494824 3.895071 3.750309 16 C 4.007034 2.847198 2.780051 3.207091 3.456443 17 H 4.927221 2.816102 2.350558 3.348817 3.450551 18 H 4.528795 3.895841 3.762733 4.283624 4.505327 19 O 4.022637 1.393530 2.109754 2.260776 3.259851 20 O 3.235839 2.260224 3.257274 1.394063 2.110326 21 C 3.841831 2.246295 3.163242 2.246421 3.165013 22 H 4.898928 2.864818 3.564334 2.864467 3.567180 23 H 3.620280 3.089989 4.047045 3.090962 4.048810 11 12 13 14 15 11 H 0.000000 12 H 4.891253 0.000000 13 C 2.218497 3.540988 0.000000 14 H 2.506222 4.203967 1.098389 0.000000 15 H 2.583439 4.230118 1.098704 1.746431 0.000000 16 C 3.541440 2.218814 1.557481 2.203907 2.181160 17 H 4.218736 2.503555 2.203350 2.343443 2.889836 18 H 4.215706 2.587731 2.181031 2.904055 2.279414 19 O 4.550747 3.061901 4.374528 4.631202 5.408637 20 O 3.086509 4.536966 3.952090 4.019981 4.906914 21 C 4.325330 4.304719 4.823919 4.995638 5.831235 22 H 5.141240 5.120358 5.639375 5.642548 6.683636 23 H 4.664310 4.640880 5.377236 5.711825 6.298244 16 17 18 19 20 16 C 0.000000 17 H 1.098204 0.000000 18 H 1.098751 1.747181 0.000000 19 O 3.947839 4.033301 4.897738 0.000000 20 O 4.381540 4.659126 5.407956 2.288986 0.000000 21 C 4.824935 5.016796 5.824724 1.421563 1.419952 22 H 5.641713 5.666303 6.681073 2.074414 2.071582 23 H 5.375530 5.728358 6.285073 2.063504 2.064483 21 22 23 21 C 0.000000 22 H 1.104130 0.000000 23 H 1.093751 1.807702 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 -0.812928 0.703364 1.467578 2 6 0 -1.096965 1.365983 0.287570 3 6 0 -1.112468 -1.367314 0.286504 4 6 0 -0.821110 -0.708324 1.466686 5 1 0 -0.366822 1.239729 2.301270 6 1 0 -0.382752 -1.251123 2.300333 7 6 0 0.756300 0.690069 -0.889421 8 1 0 0.452591 1.343405 -1.696011 9 6 0 0.757159 -0.693596 -0.889548 10 1 0 0.449736 -1.350355 -1.691574 11 1 0 -0.978218 -2.446773 0.236574 12 1 0 -0.954075 2.444419 0.240047 13 6 0 -2.082020 -0.773624 -0.714173 14 1 0 -1.870155 -1.159886 -1.720341 15 1 0 -3.089830 -1.137124 -0.470582 16 6 0 -2.083280 0.783820 -0.703586 17 1 0 -1.892483 1.183421 -1.708558 18 1 0 -3.086290 1.141986 -0.433509 19 8 0 1.798960 1.144022 -0.083995 20 8 0 1.801856 -1.144962 -0.084383 21 6 0 2.588809 -0.000522 0.210958 22 1 0 3.496297 -0.000833 -0.417983 23 1 0 2.854492 0.001516 1.271948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521680 0.9974205 0.9261022 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 648.8552099971 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.012220 -0.001161 -0.004798 Ang= 1.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574732 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 -0.000135992 0.000041019 0.000013180 2 6 0.000166788 -0.000018290 0.000163257 3 6 -0.000169867 -0.000150835 0.000161597 4 6 0.000091515 0.000051309 -0.000316284 5 1 -0.000003616 0.000008633 -0.000006071 6 1 0.000003769 -0.000002873 0.000014736 7 6 -0.000226766 0.000385283 0.000084407 8 1 0.000115511 0.000013017 0.000082353 9 6 -0.001246076 -0.000423677 0.000451718 10 1 -0.000054488 -0.000040566 -0.000015665 11 1 -0.000017384 -0.000003935 0.000067481 12 1 -0.000038451 -0.000005690 -0.000000440 13 6 -0.000038752 0.000069998 0.000020055 14 1 0.000041237 0.000002595 -0.000014352 15 1 0.000004483 0.000014770 0.000031766 16 6 0.000044880 -0.000034172 0.000002227 17 1 -0.000047162 -0.000023651 -0.000010964 18 1 0.000001368 -0.000006365 -0.000069586 19 8 0.000109042 0.000550012 0.000036013 20 8 0.001433777 0.000221977 0.000090713 21 6 0.000249028 -0.000646599 -0.000895564 22 1 -0.000423236 -0.000165137 0.000203637 23 1 0.000140394 0.000163177 -0.000094215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433777 RMS 0.000306314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001073209 RMS 0.000143887 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 --- -0.03893 0.00038 0.00177 0.00324 0.00477 Eigenvalues --- 0.01344 0.01441 0.01498 0.01600 0.02300 Eigenvalues --- 0.02386 0.02529 0.02834 0.03217 0.03513 Eigenvalues --- 0.03611 0.04079 0.04363 0.04642 0.05189 Eigenvalues --- 0.05190 0.05473 0.07201 0.07204 0.07504 Eigenvalues --- 0.07548 0.07938 0.08524 0.09193 0.09459 Eigenvalues --- 0.09540 0.10072 0.10658 0.10970 0.11803 Eigenvalues --- 0.11868 0.12641 0.14566 0.18600 0.18981 Eigenvalues --- 0.23128 0.25513 0.25755 0.25891 0.28657 Eigenvalues --- 0.29200 0.29886 0.30412 0.31507 0.31907 Eigenvalues --- 0.31968 0.32735 0.33956 0.35265 0.35273 Eigenvalues --- 0.35972 0.36064 0.37257 0.38793 0.39082 Eigenvalues --- 0.41524 0.41592 0.43833 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56542 0.55803 0.17526 -0.17396 -0.15798 D67 R13 D3 D33 D20 1 0.15534 -0.12390 -0.11846 0.11684 0.11284 RFO step: Lambda0=8.158149140D-07 Lambda=-2.69218772D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00696695 RMS(Int)= 0.00003720 Iteration 2 RMS(Cart)= 0.00004340 RMS(Int)= 0.00001260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61313 -0.00002 0.00000 -0.00055 -0.00055 2.61258 R2 2.66775 -0.00007 0.00000 -0.00056 -0.00055 2.66720 R3 2.05428 -0.00001 0.00000 0.00004 0.00004 2.05433 R4 4.34093 0.00003 0.00000 0.01442 0.01442 4.35534 R5 2.05772 0.00001 0.00000 0.00002 0.00002 2.05774 R6 2.86225 -0.00001 0.00000 -0.00032 -0.00032 2.86193 R7 2.61301 -0.00028 0.00000 0.00054 0.00055 2.61356 R8 4.36379 -0.00003 0.00000 -0.02141 -0.02142 4.34238 R9 2.05776 0.00000 0.00000 0.00004 0.00004 2.05780 R10 2.86208 -0.00002 0.00000 0.00057 0.00056 2.86264 R11 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R12 2.04377 -0.00003 0.00000 -0.00045 -0.00045 2.04332 R13 2.61475 -0.00040 0.00000 -0.00058 -0.00058 2.61417 R14 2.63339 -0.00048 0.00000 -0.00259 -0.00259 2.63080 R15 2.04325 -0.00003 0.00000 0.00049 0.00049 2.04375 R16 2.63440 -0.00107 0.00000 -0.00190 -0.00190 2.63250 R17 2.07565 0.00001 0.00000 -0.00015 -0.00015 2.07550 R18 2.07625 0.00002 0.00000 -0.00003 -0.00003 2.07622 R19 2.94321 0.00001 0.00000 0.00033 0.00033 2.94354 R20 2.07531 0.00002 0.00000 0.00029 0.00029 2.07559 R21 2.07634 -0.00002 0.00000 0.00003 0.00003 2.07637 R22 2.68636 -0.00056 0.00000 -0.00246 -0.00246 2.68390 R23 2.68332 0.00024 0.00000 0.00166 0.00166 2.68498 R24 2.08650 0.00022 0.00000 0.00083 0.00083 2.08733 R25 2.06689 -0.00013 0.00000 -0.00038 -0.00038 2.06651 A1 2.06854 -0.00005 0.00000 0.00085 0.00084 2.06939 A2 2.09705 0.00003 0.00000 -0.00046 -0.00046 2.09660 A3 2.09008 0.00001 0.00000 0.00011 0.00011 2.09018 A4 1.70169 -0.00009 0.00000 -0.00421 -0.00419 1.69749 A5 2.07701 -0.00001 0.00000 0.00035 0.00034 2.07735 A6 2.10365 0.00005 0.00000 0.00322 0.00318 2.10683 A7 1.73472 0.00003 0.00000 0.00041 0.00041 1.73512 A8 1.64785 0.00002 0.00000 -0.00557 -0.00557 1.64228 A9 2.02368 -0.00002 0.00000 0.00041 0.00041 2.02408 A10 1.69616 -0.00004 0.00000 0.00398 0.00400 1.70016 A11 2.07784 -0.00002 0.00000 -0.00116 -0.00117 2.07667 A12 2.10830 0.00004 0.00000 -0.00315 -0.00320 2.10510 A13 1.73761 0.00000 0.00000 -0.00061 -0.00061 1.73700 A14 1.63829 0.00005 0.00000 0.00707 0.00707 1.64536 A15 2.02329 -0.00002 0.00000 0.00004 0.00003 2.02333 A16 2.06955 0.00005 0.00000 -0.00107 -0.00108 2.06847 A17 2.09034 -0.00003 0.00000 0.00001 0.00001 2.09035 A18 2.09616 -0.00002 0.00000 0.00073 0.00074 2.09689 A19 1.54861 -0.00002 0.00000 -0.00610 -0.00608 1.54253 A20 1.87003 0.00007 0.00000 -0.00342 -0.00344 1.86660 A21 1.78406 -0.00014 0.00000 0.00084 0.00085 1.78491 A22 2.21956 0.00003 0.00000 0.00326 0.00323 2.22279 A23 2.03127 0.00003 0.00000 0.00191 0.00189 2.03317 A24 1.90217 -0.00002 0.00000 -0.00011 -0.00011 1.90206 A25 1.86628 -0.00002 0.00000 0.00383 0.00382 1.87010 A26 1.54115 0.00006 0.00000 0.00698 0.00700 1.54815 A27 1.79069 -0.00029 0.00000 -0.00401 -0.00401 1.78668 A28 2.22346 -0.00006 0.00000 -0.00447 -0.00451 2.21895 A29 1.90095 0.00026 0.00000 0.00037 0.00038 1.90133 A30 2.03177 -0.00010 0.00000 -0.00004 -0.00004 2.03173 A31 1.92187 0.00000 0.00000 0.00094 0.00096 1.92283 A32 1.88707 0.00000 0.00000 -0.00148 -0.00147 1.88560 A33 1.96927 0.00000 0.00000 -0.00004 -0.00010 1.96917 A34 1.83763 0.00000 0.00000 0.00088 0.00087 1.83850 A35 1.93696 0.00000 0.00000 -0.00036 -0.00034 1.93662 A36 1.90560 0.00001 0.00000 0.00009 0.00011 1.90571 A37 1.96955 -0.00007 0.00000 -0.00033 -0.00039 1.96916 A38 1.92393 0.00001 0.00000 -0.00118 -0.00117 1.92277 A39 1.88421 0.00003 0.00000 0.00210 0.00212 1.88632 A40 1.93638 0.00003 0.00000 0.00038 0.00040 1.93678 A41 1.90538 0.00003 0.00000 -0.00002 -0.00001 1.90538 A42 1.83892 -0.00002 0.00000 -0.00091 -0.00092 1.83800 A43 1.84769 -0.00008 0.00000 -0.00033 -0.00034 1.84735 A44 1.84886 -0.00022 0.00000 -0.00175 -0.00176 1.84710 A45 1.87321 -0.00002 0.00000 -0.00045 -0.00046 1.87275 A46 1.91633 0.00014 0.00000 0.00190 0.00190 1.91824 A47 1.91212 -0.00005 0.00000 -0.00017 -0.00017 1.91195 A48 1.91431 0.00039 0.00000 0.00402 0.00402 1.91834 A49 1.91547 -0.00030 0.00000 -0.00347 -0.00347 1.91200 A50 1.93148 -0.00015 0.00000 -0.00180 -0.00179 1.92969 D1 -1.15459 0.00001 0.00000 0.00208 0.00209 -1.15250 D2 -2.98963 0.00003 0.00000 0.00407 0.00406 -2.98556 D3 0.58479 -0.00002 0.00000 -0.00638 -0.00639 0.57839 D4 1.73660 0.00001 0.00000 0.00432 0.00433 1.74093 D5 -0.09844 0.00003 0.00000 0.00631 0.00631 -0.09213 D6 -2.80722 -0.00002 0.00000 -0.00414 -0.00415 -2.81137 D7 0.00014 0.00003 0.00000 0.00244 0.00244 0.00259 D8 2.89392 0.00002 0.00000 0.00106 0.00107 2.89499 D9 -2.89207 0.00002 0.00000 0.00030 0.00029 -2.89177 D10 0.00171 0.00002 0.00000 -0.00108 -0.00108 0.00063 D11 -3.04381 0.00002 0.00000 0.00392 0.00393 -3.03988 D12 0.99267 -0.00002 0.00000 0.00349 0.00348 0.99615 D13 -1.00627 0.00003 0.00000 0.00454 0.00454 -1.00173 D14 -0.92912 0.00000 0.00000 0.00324 0.00325 -0.92588 D15 3.10735 -0.00004 0.00000 0.00281 0.00280 3.11016 D16 1.10842 0.00001 0.00000 0.00386 0.00386 1.11228 D17 1.11696 -0.00002 0.00000 0.00247 0.00248 1.11944 D18 -1.12975 -0.00006 0.00000 0.00204 0.00204 -1.12771 D19 -3.12868 -0.00001 0.00000 0.00309 0.00309 -3.12559 D20 -0.56416 0.00004 0.00000 0.01690 0.01690 -0.54726 D21 -2.73993 0.00005 0.00000 0.01755 0.01756 -2.72237 D22 1.54314 0.00005 0.00000 0.01809 0.01809 1.56123 D23 1.20546 -0.00005 0.00000 0.00913 0.00913 1.21458 D24 -0.97031 -0.00004 0.00000 0.00978 0.00978 -0.96053 D25 -2.97044 -0.00004 0.00000 0.01033 0.01032 -2.96011 D26 2.99765 -0.00002 0.00000 0.00679 0.00679 3.00444 D27 0.82188 -0.00001 0.00000 0.00744 0.00745 0.82932 D28 -1.17824 0.00000 0.00000 0.00799 0.00798 -1.17026 D29 1.14998 0.00003 0.00000 0.00185 0.00185 1.15183 D30 -1.74295 0.00003 0.00000 0.00334 0.00334 -1.73961 D31 2.98530 0.00000 0.00000 0.00324 0.00324 2.98854 D32 0.09237 0.00000 0.00000 0.00473 0.00473 0.09710 D33 -0.57569 -0.00001 0.00000 -0.00831 -0.00829 -0.58398 D34 2.81457 -0.00001 0.00000 -0.00682 -0.00680 2.80777 D35 -0.99986 -0.00005 0.00000 0.00326 0.00327 -0.99660 D36 3.03603 -0.00001 0.00000 0.00468 0.00466 3.04069 D37 0.99917 0.00010 0.00000 0.00340 0.00339 1.00257 D38 -3.11464 -0.00002 0.00000 0.00354 0.00355 -3.11110 D39 0.92125 0.00002 0.00000 0.00496 0.00494 0.92619 D40 -1.11561 0.00013 0.00000 0.00367 0.00367 -1.11193 D41 1.12452 -0.00001 0.00000 0.00202 0.00202 1.12654 D42 -1.12278 0.00003 0.00000 0.00344 0.00342 -1.11936 D43 3.12355 0.00014 0.00000 0.00215 0.00215 3.12570 D44 2.71026 0.00000 0.00000 0.01881 0.01880 2.72906 D45 -1.57383 0.00000 0.00000 0.01953 0.01953 -1.55431 D46 0.53552 0.00001 0.00000 0.01859 0.01859 0.55411 D47 0.95219 0.00001 0.00000 0.01031 0.01031 0.96250 D48 2.95128 0.00001 0.00000 0.01103 0.01104 2.96232 D49 -1.22255 0.00001 0.00000 0.01009 0.01010 -1.21245 D50 -0.83828 -0.00001 0.00000 0.00736 0.00736 -0.83092 D51 1.16081 -0.00002 0.00000 0.00808 0.00809 1.16890 D52 -3.01302 -0.00001 0.00000 0.00715 0.00715 -3.00587 D53 0.00449 0.00002 0.00000 -0.00423 -0.00423 0.00025 D54 1.77020 0.00005 0.00000 0.00627 0.00625 1.77645 D55 -1.91891 0.00025 0.00000 -0.00161 -0.00162 -1.92053 D56 -1.77256 -0.00002 0.00000 0.00528 0.00530 -1.76726 D57 -0.00685 0.00001 0.00000 0.01578 0.01578 0.00893 D58 2.58723 0.00021 0.00000 0.00790 0.00791 2.59514 D59 1.92260 -0.00011 0.00000 -0.00495 -0.00494 1.91766 D60 -2.59487 -0.00008 0.00000 0.00556 0.00554 -2.58933 D61 -0.00079 0.00012 0.00000 -0.00233 -0.00233 -0.00312 D62 2.15818 0.00009 0.00000 0.00244 0.00243 2.16061 D63 -2.47203 0.00000 0.00000 -0.00362 -0.00361 -2.47564 D64 0.18296 0.00008 0.00000 0.00594 0.00595 0.18890 D65 -2.15560 -0.00015 0.00000 -0.00449 -0.00448 -2.16008 D66 -0.18198 -0.00021 0.00000 -0.00191 -0.00191 -0.18389 D67 2.47962 -0.00004 0.00000 -0.01041 -0.01043 2.46919 D68 0.01785 -0.00002 0.00000 -0.02143 -0.02142 -0.00358 D69 2.18680 -0.00004 0.00000 -0.02294 -0.02295 2.16386 D70 -2.07732 -0.00003 0.00000 -0.02385 -0.02384 -2.10116 D71 -2.14863 -0.00001 0.00000 -0.02235 -0.02234 -2.17097 D72 0.02033 -0.00004 0.00000 -0.02387 -0.02387 -0.00354 D73 2.03939 -0.00003 0.00000 -0.02477 -0.02476 2.01463 D74 2.11660 -0.00001 0.00000 -0.02327 -0.02327 2.09333 D75 -1.99763 -0.00003 0.00000 -0.02478 -0.02479 -2.02242 D76 0.02143 -0.00003 0.00000 -0.02569 -0.02569 -0.00425 D77 -0.29403 -0.00018 0.00000 -0.00711 -0.00711 -0.30114 D78 1.78575 0.00036 0.00000 -0.00149 -0.00149 1.78426 D79 -2.37284 0.00022 0.00000 -0.00260 -0.00260 -2.37544 D80 0.29369 0.00025 0.00000 0.00555 0.00555 0.29923 D81 -1.78738 -0.00012 0.00000 0.00129 0.00128 -1.78610 D82 2.37035 0.00001 0.00000 0.00316 0.00316 2.37351 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.035880 0.001800 NO RMS Displacement 0.006968 0.001200 NO Predicted change in Energy=-1.319350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785786 -0.705254 1.529858 2 6 0 1.109353 -1.366901 0.359866 3 6 0 1.106414 1.365862 0.356690 4 6 0 0.785687 0.706166 1.529175 5 1 0 0.319409 -1.244472 2.350546 6 1 0 0.319813 1.246252 2.349527 7 6 0 -0.717851 -0.691251 -0.871672 8 1 0 -0.387084 -1.347181 -1.665090 9 6 0 -0.715752 0.692104 -0.870521 10 1 0 -0.389075 1.345194 -1.668271 11 1 0 0.970027 2.444950 0.304100 12 1 0 0.970596 -2.445653 0.307275 13 6 0 2.115732 0.778014 -0.607917 14 1 0 1.946317 1.171013 -1.619418 15 1 0 3.112480 1.138837 -0.319106 16 6 0 2.115295 -0.779640 -0.608025 17 1 0 1.942085 -1.172593 -1.618953 18 1 0 3.113248 -1.140744 -0.323452 19 8 0 -1.781371 -1.143069 -0.095211 20 8 0 -1.781276 1.145187 -0.095933 21 6 0 -2.579465 0.000822 0.172551 22 1 0 -3.468945 0.000493 -0.482352 23 1 0 -2.877223 0.001046 1.224781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382517 0.000000 3 C 2.401801 2.732766 0.000000 4 C 1.411420 2.402009 1.383035 0.000000 5 H 1.087103 2.145182 3.377674 2.167268 0.000000 6 H 2.167340 3.377972 2.145798 1.087065 2.490724 7 C 2.833454 2.304748 3.011400 3.158713 3.429964 8 H 3.463436 2.517968 3.698478 3.974287 4.078605 9 C 3.157379 3.014027 2.297887 2.830734 3.898353 10 H 3.976513 3.703253 2.517416 3.465845 4.833136 11 H 3.385293 3.814803 1.088943 2.134984 4.268849 12 H 2.134913 1.088911 3.814255 3.385438 2.458015 13 C 2.922143 2.559308 1.514845 2.518202 4.008706 14 H 3.845146 3.325520 2.156016 3.387739 4.923617 15 H 3.497549 3.279062 2.128977 3.002884 4.539653 16 C 2.518665 1.514466 2.559628 2.922858 3.492050 17 H 3.386804 2.155671 3.323441 3.844176 4.288958 18 H 3.006906 2.129240 3.282232 3.501547 3.868663 19 O 3.069662 2.934873 3.852045 3.556415 3.225723 20 O 3.557686 3.856692 2.931266 3.069693 4.013553 21 C 3.696720 3.938672 3.934838 3.696240 3.833783 22 H 4.759180 4.851795 4.847900 4.758793 4.891510 23 H 3.742935 4.302574 4.299496 3.742560 3.610695 6 7 8 9 10 6 H 0.000000 7 C 3.899588 0.000000 8 H 4.831434 1.081279 0.000000 9 C 3.427563 1.383357 2.213153 0.000000 10 H 4.081056 2.211283 2.692378 1.081503 0.000000 11 H 2.458338 3.750617 4.483271 2.700751 2.635691 12 H 4.269013 2.705309 2.634419 3.751865 4.485756 13 C 3.491569 3.202733 3.449371 2.844933 2.778507 14 H 4.289954 3.335408 3.433388 2.806566 2.342388 15 H 3.864212 4.280887 4.498768 3.893455 3.758154 16 C 4.009378 2.846759 2.775138 3.201525 3.451218 17 H 4.922541 2.804528 2.336159 3.331867 3.431616 18 H 4.543770 3.896140 3.754322 4.280170 4.500521 19 O 4.012552 1.392158 2.109554 2.259316 3.256448 20 O 3.225689 2.259457 3.258515 1.393058 2.109614 21 C 3.833554 2.243875 3.162369 2.244838 3.161292 22 H 4.891435 2.863319 3.565524 2.865148 3.563737 23 H 3.610627 3.088248 4.045969 3.088658 4.045660 11 12 13 14 15 11 H 0.000000 12 H 4.890604 0.000000 13 C 2.218804 3.541319 0.000000 14 H 2.505190 4.212417 1.098309 0.000000 15 H 2.585425 4.222392 1.098687 1.746935 0.000000 16 C 3.541411 2.218943 1.557654 2.203751 2.181378 17 H 4.210658 2.504960 2.203908 2.343610 2.898644 18 H 4.224265 2.586805 2.181190 2.895769 2.279586 19 O 4.539110 3.071163 4.375024 4.644765 5.404351 20 O 3.069052 4.541972 3.947609 4.026987 4.898847 21 C 4.311607 4.313506 4.822658 5.006317 5.825380 22 H 5.128191 5.129977 5.639940 5.655802 6.681140 23 H 4.649908 4.651222 5.375133 5.720562 6.289253 16 17 18 19 20 16 C 0.000000 17 H 1.098357 0.000000 18 H 1.098766 1.746700 0.000000 19 O 3.947032 4.023280 4.899937 0.000000 20 O 4.376124 4.642747 5.406811 2.288256 0.000000 21 C 4.822779 5.003079 5.827192 1.420260 1.420830 22 H 5.639870 5.652188 6.682285 2.074974 2.075540 23 H 5.375303 5.717514 6.291776 2.062104 2.062630 21 22 23 21 C 0.000000 22 H 1.104568 0.000000 23 H 1.093548 1.806776 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 -0.815688 0.706266 1.466538 2 6 0 -1.105698 1.366566 0.287024 3 6 0 -1.100740 -1.366196 0.286583 4 6 0 -0.814575 -0.705153 1.467226 5 1 0 -0.373660 1.246604 2.299867 6 1 0 -0.372276 -1.244119 2.301251 7 6 0 0.756888 0.691089 -0.890418 8 1 0 0.448778 1.346024 -1.693719 9 6 0 0.755732 -0.692265 -0.887987 10 1 0 0.452760 -1.346351 -1.694231 11 1 0 -0.962125 -2.445233 0.239012 12 1 0 -0.966237 2.445369 0.237429 13 6 0 -2.082109 -0.780003 -0.707423 14 1 0 -1.883190 -1.173837 -1.713211 15 1 0 -3.086550 -1.141284 -0.447254 16 6 0 -2.082768 0.777650 -0.709028 17 1 0 -1.880626 1.169771 -1.714894 18 1 0 -3.088799 1.138291 -0.453829 19 8 0 1.797151 1.144423 -0.083917 20 8 0 1.798692 -1.143832 -0.082424 21 6 0 2.587962 0.001371 0.207958 22 1 0 3.496038 0.001732 -0.420907 23 1 0 2.855117 0.002364 1.268371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532709 0.9986630 0.9271167 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 649.1010071263 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001111 -0.000195 -0.000844 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584588 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063822 0.000003246 0.000097953 2 6 -0.000118135 -0.000059203 -0.000105454 3 6 0.000120420 -0.000047268 0.000136349 4 6 -0.000055220 0.000055568 -0.000097967 5 1 0.000004812 0.000000694 -0.000003606 6 1 -0.000034317 -0.000002011 -0.000016029 7 6 0.000305253 0.000039847 0.000083641 8 1 -0.000065848 0.000041586 -0.000076924 9 6 -0.000068546 0.000054558 -0.000354633 10 1 0.000079764 0.000026898 0.000052172 11 1 -0.000044628 -0.000008454 -0.000028543 12 1 0.000064449 -0.000010564 0.000042310 13 6 -0.000115219 0.000024784 -0.000004836 14 1 -0.000004357 0.000001358 -0.000003853 15 1 0.000003085 0.000001845 -0.000003590 16 6 0.000081340 0.000008739 -0.000006340 17 1 -0.000001645 0.000007824 0.000012817 18 1 -0.000018636 -0.000012567 0.000001046 19 8 -0.000133753 -0.000197429 0.000047577 20 8 -0.000037334 -0.000218359 0.000079893 21 6 -0.000068171 0.000263466 0.000154128 22 1 0.000064819 0.000024890 -0.000032677 23 1 -0.000021955 0.000000553 0.000026569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354633 RMS 0.000093378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250575 RMS 0.000038844 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 --- -0.03895 -0.00004 0.00237 0.00357 0.00483 Eigenvalues --- 0.01344 0.01442 0.01499 0.01601 0.02301 Eigenvalues --- 0.02389 0.02530 0.02836 0.03217 0.03524 Eigenvalues --- 0.03613 0.04080 0.04363 0.04653 0.05190 Eigenvalues --- 0.05190 0.05473 0.07202 0.07206 0.07504 Eigenvalues --- 0.07547 0.07941 0.08525 0.09193 0.09461 Eigenvalues --- 0.09560 0.10093 0.10658 0.10975 0.11803 Eigenvalues --- 0.11868 0.12641 0.14567 0.18601 0.18980 Eigenvalues --- 0.23147 0.25514 0.25757 0.25893 0.28658 Eigenvalues --- 0.29190 0.29886 0.30412 0.31507 0.31907 Eigenvalues --- 0.31970 0.32738 0.33959 0.35265 0.35273 Eigenvalues --- 0.35972 0.36064 0.37274 0.38793 0.39086 Eigenvalues --- 0.41528 0.41595 0.43834 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56644 0.55685 0.17612 -0.17332 -0.15762 D67 R13 D3 D33 D56 1 0.15471 -0.12386 -0.11908 0.11619 0.11395 RFO step: Lambda0=1.878682106D-10 Lambda=-5.01394486D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.13514070 RMS(Int)= 0.08427992 Iteration 2 RMS(Cart)= 0.06607774 RMS(Int)= 0.02015060 Iteration 3 RMS(Cart)= 0.01621801 RMS(Int)= 0.00590066 Iteration 4 RMS(Cart)= 0.00038174 RMS(Int)= 0.00588794 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00588794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61258 0.00006 0.00000 0.00531 0.00596 2.61854 R2 2.66720 0.00002 0.00000 0.00111 0.00213 2.66933 R3 2.05433 0.00000 0.00000 -0.00123 -0.00123 2.05310 R4 4.35534 0.00001 0.00000 0.02778 0.02743 4.38277 R5 2.05774 0.00000 0.00000 0.00158 0.00158 2.05933 R6 2.86193 0.00003 0.00000 -0.00183 -0.00212 2.85981 R7 2.61356 -0.00007 0.00000 -0.00635 -0.00597 2.60758 R8 4.34238 -0.00005 0.00000 -0.04024 -0.04091 4.30146 R9 2.05780 0.00000 0.00000 -0.00169 -0.00169 2.05612 R10 2.86264 -0.00005 0.00000 -0.00002 0.00078 2.86343 R11 2.05426 0.00000 0.00000 0.00074 0.00074 2.05500 R12 2.04332 0.00001 0.00000 0.00162 0.00162 2.04494 R13 2.61417 -0.00002 0.00000 0.00102 -0.00512 2.60905 R14 2.63080 0.00025 0.00000 0.00339 0.00141 2.63220 R15 2.04375 0.00000 0.00000 -0.00094 -0.00094 2.04281 R16 2.63250 0.00004 0.00000 0.02076 0.01979 2.65229 R17 2.07550 0.00000 0.00000 -0.00514 -0.00514 2.07037 R18 2.07622 0.00000 0.00000 0.00186 0.00186 2.07808 R19 2.94354 0.00003 0.00000 0.00029 0.00079 2.94433 R20 2.07559 -0.00002 0.00000 0.00437 0.00437 2.07996 R21 2.07637 -0.00001 0.00000 -0.00183 -0.00183 2.07454 R22 2.68390 0.00017 0.00000 0.02640 0.02967 2.71357 R23 2.68498 -0.00013 0.00000 -0.02585 -0.02174 2.66324 R24 2.08733 -0.00003 0.00000 -0.00066 -0.00066 2.08667 R25 2.06651 0.00003 0.00000 0.00095 0.00095 2.06746 A1 2.06939 -0.00002 0.00000 0.00760 0.00036 2.06975 A2 2.09660 0.00000 0.00000 -0.01435 -0.01127 2.08533 A3 2.09018 0.00001 0.00000 -0.00290 0.00041 2.09059 A4 1.69749 -0.00001 0.00000 -0.03513 -0.03087 1.66663 A5 2.07735 0.00000 0.00000 -0.01234 -0.01157 2.06578 A6 2.10683 -0.00002 0.00000 0.04959 0.03858 2.14541 A7 1.73512 0.00004 0.00000 0.05136 0.05488 1.79001 A8 1.64228 -0.00001 0.00000 -0.06490 -0.07195 1.57032 A9 2.02408 0.00001 0.00000 -0.01632 -0.00724 2.01685 A10 1.70016 0.00000 0.00000 0.02489 0.02863 1.72879 A11 2.07667 -0.00001 0.00000 0.01064 0.01130 2.08797 A12 2.10510 0.00002 0.00000 -0.04646 -0.05572 2.04938 A13 1.73700 -0.00002 0.00000 -0.04709 -0.04470 1.69231 A14 1.64536 -0.00001 0.00000 0.06692 0.06090 1.70625 A15 2.02333 0.00000 0.00000 0.01635 0.02454 2.04787 A16 2.06847 0.00002 0.00000 -0.00727 -0.01488 2.05360 A17 2.09035 -0.00001 0.00000 0.00158 0.00528 2.09563 A18 2.09689 -0.00001 0.00000 0.01141 0.01496 2.11185 A19 1.54253 0.00005 0.00000 -0.01691 -0.01078 1.53175 A20 1.86660 0.00000 0.00000 -0.00430 -0.01804 1.84856 A21 1.78491 0.00001 0.00000 0.04614 0.05279 1.83770 A22 2.22279 -0.00005 0.00000 -0.01028 -0.01253 2.21026 A23 2.03317 0.00003 0.00000 0.00764 0.00813 2.04130 A24 1.90206 -0.00001 0.00000 -0.00708 -0.00500 1.89706 A25 1.87010 0.00001 0.00000 0.00522 -0.00700 1.86310 A26 1.54815 -0.00002 0.00000 0.03252 0.03653 1.58468 A27 1.78668 -0.00006 0.00000 -0.07295 -0.06527 1.72141 A28 2.21895 0.00004 0.00000 0.01467 0.01262 2.23157 A29 1.90133 -0.00003 0.00000 -0.00015 0.00028 1.90161 A30 2.03173 0.00003 0.00000 -0.00024 0.00125 2.03297 A31 1.92283 0.00000 0.00000 0.02071 0.03339 1.95623 A32 1.88560 -0.00001 0.00000 -0.03261 -0.02462 1.86099 A33 1.96917 0.00002 0.00000 0.00806 -0.02563 1.94354 A34 1.83850 0.00000 0.00000 0.01181 0.00692 1.84542 A35 1.93662 0.00000 0.00000 -0.00510 0.00486 1.94148 A36 1.90571 -0.00001 0.00000 -0.00380 0.00566 1.91137 A37 1.96916 -0.00002 0.00000 -0.00835 -0.03892 1.93024 A38 1.92277 0.00000 0.00000 -0.02191 -0.01372 1.90905 A39 1.88632 0.00000 0.00000 0.03277 0.04366 1.92999 A40 1.93678 0.00001 0.00000 0.00440 0.01074 1.94753 A41 1.90538 0.00002 0.00000 0.00597 0.01756 1.92293 A42 1.83800 0.00000 0.00000 -0.01186 -0.01646 1.82153 A43 1.84735 -0.00004 0.00000 -0.00756 -0.01352 1.83383 A44 1.84710 0.00013 0.00000 0.00532 0.00116 1.84826 A45 1.87275 -0.00004 0.00000 -0.00572 -0.00533 1.86741 A46 1.91824 0.00000 0.00000 -0.00325 -0.00253 1.91571 A47 1.91195 0.00002 0.00000 -0.01070 -0.01167 1.90029 A48 1.91834 -0.00006 0.00000 -0.00872 -0.00809 1.91025 A49 1.91200 0.00005 0.00000 0.02072 0.01985 1.93185 A50 1.92969 0.00003 0.00000 0.00733 0.00731 1.93700 D1 -1.15250 0.00003 0.00000 0.05251 0.05732 -1.09518 D2 -2.98556 -0.00001 0.00000 0.01688 0.01474 -2.97082 D3 0.57839 0.00001 0.00000 -0.03508 -0.04106 0.53733 D4 1.74093 0.00001 0.00000 0.00862 0.01418 1.75511 D5 -0.09213 -0.00003 0.00000 -0.02701 -0.02840 -0.12054 D6 -2.81137 -0.00001 0.00000 -0.07897 -0.08420 -2.89557 D7 0.00259 -0.00004 0.00000 -0.11942 -0.11910 -0.11651 D8 2.89499 -0.00003 0.00000 -0.09228 -0.09196 2.80303 D9 -2.89177 -0.00001 0.00000 -0.07401 -0.07413 -2.96590 D10 0.00063 -0.00001 0.00000 -0.04688 -0.04699 -0.04636 D11 -3.03988 -0.00002 0.00000 0.18145 0.18000 -2.85988 D12 0.99615 0.00001 0.00000 0.19953 0.20045 1.19660 D13 -1.00173 0.00002 0.00000 0.18901 0.19025 -0.81148 D14 -0.92588 -0.00002 0.00000 0.17185 0.17235 -0.75352 D15 3.11016 0.00001 0.00000 0.18994 0.19279 -2.98023 D16 1.11228 0.00002 0.00000 0.17942 0.18259 1.29487 D17 1.11944 0.00000 0.00000 0.14911 0.15552 1.27496 D18 -1.12771 0.00003 0.00000 0.16719 0.17596 -0.95175 D19 -3.12559 0.00004 0.00000 0.15668 0.16577 -2.95982 D20 -0.54726 0.00000 0.00000 0.34850 0.34615 -0.20111 D21 -2.72237 0.00001 0.00000 0.36564 0.36956 -2.35282 D22 1.56123 0.00001 0.00000 0.37317 0.37256 1.93379 D23 1.21458 -0.00002 0.00000 0.27627 0.26904 1.48362 D24 -0.96053 -0.00002 0.00000 0.29341 0.29244 -0.66809 D25 -2.96011 -0.00002 0.00000 0.30093 0.29545 -2.66467 D26 3.00444 0.00002 0.00000 0.29776 0.29319 -2.98556 D27 0.82932 0.00003 0.00000 0.31490 0.31659 1.14592 D28 -1.17026 0.00003 0.00000 0.32242 0.31960 -0.85066 D29 1.15183 0.00002 0.00000 0.05809 0.05341 1.20524 D30 -1.73961 0.00002 0.00000 0.03231 0.02748 -1.71213 D31 2.98854 -0.00001 0.00000 0.02081 0.02145 3.01000 D32 0.09710 -0.00001 0.00000 -0.00497 -0.00447 0.09263 D33 -0.58398 0.00003 0.00000 -0.02595 -0.02056 -0.60454 D34 2.80777 0.00003 0.00000 -0.05173 -0.04649 2.76128 D35 -0.99660 0.00001 0.00000 0.19591 0.19397 -0.80263 D36 3.04069 -0.00002 0.00000 0.16683 0.16785 -3.07465 D37 1.00257 -0.00004 0.00000 0.16568 0.16488 1.16744 D38 -3.11110 0.00003 0.00000 0.18989 0.18633 -2.92477 D39 0.92619 -0.00001 0.00000 0.16081 0.16021 1.08640 D40 -1.11193 -0.00002 0.00000 0.15966 0.15723 -0.95470 D41 1.12654 0.00003 0.00000 0.16590 0.15642 1.28296 D42 -1.11936 0.00000 0.00000 0.13682 0.13030 -0.98906 D43 3.12570 -0.00002 0.00000 0.13568 0.12733 -3.03016 D44 2.72906 -0.00001 0.00000 0.35525 0.35079 3.07985 D45 -1.55431 -0.00002 0.00000 0.36216 0.36248 -1.19183 D46 0.55411 -0.00002 0.00000 0.34016 0.33817 0.89228 D47 0.96250 -0.00001 0.00000 0.29357 0.29429 1.25678 D48 2.96232 -0.00001 0.00000 0.30047 0.30598 -3.01489 D49 -1.21245 -0.00002 0.00000 0.27847 0.28167 -0.93078 D50 -0.83092 0.00002 0.00000 0.30912 0.30722 -0.52370 D51 1.16890 0.00002 0.00000 0.31602 0.31891 1.48781 D52 -3.00587 0.00002 0.00000 0.29403 0.29461 -2.71127 D53 0.00025 -0.00003 0.00000 -0.23068 -0.22895 -0.22870 D54 1.77645 -0.00002 0.00000 -0.17578 -0.17930 1.59714 D55 -1.92053 0.00005 0.00000 -0.14917 -0.15134 -2.07186 D56 -1.76726 -0.00007 0.00000 -0.19964 -0.19441 -1.96167 D57 0.00893 -0.00007 0.00000 -0.14474 -0.14476 -0.13584 D58 2.59514 0.00000 0.00000 -0.11814 -0.11680 2.47834 D59 1.91766 -0.00003 0.00000 -0.18290 -0.17926 1.73840 D60 -2.58933 -0.00002 0.00000 -0.12800 -0.12962 -2.71895 D61 -0.00312 0.00005 0.00000 -0.10140 -0.10165 -0.10477 D62 2.16061 -0.00007 0.00000 0.11723 0.10693 2.26755 D63 -2.47564 0.00000 0.00000 0.12363 0.12460 -2.35104 D64 0.18890 -0.00007 0.00000 0.10329 0.10437 0.29328 D65 -2.16008 -0.00001 0.00000 0.08075 0.08812 -2.07196 D66 -0.18389 -0.00004 0.00000 0.05246 0.05130 -0.13259 D67 2.46919 0.00003 0.00000 0.08121 0.07982 2.54901 D68 -0.00358 0.00001 0.00000 -0.46204 -0.45707 -0.46065 D69 2.16386 0.00001 0.00000 -0.49380 -0.49524 1.66862 D70 -2.10116 0.00001 0.00000 -0.50215 -0.49851 -2.59967 D71 -2.17097 0.00000 0.00000 -0.49145 -0.48543 -2.65640 D72 -0.00354 0.00000 0.00000 -0.52321 -0.52359 -0.52713 D73 2.01463 0.00001 0.00000 -0.53156 -0.52687 1.48776 D74 2.09333 0.00001 0.00000 -0.50063 -0.50009 1.59324 D75 -2.02242 0.00000 0.00000 -0.53239 -0.53826 -2.56067 D76 -0.00425 0.00001 0.00000 -0.54074 -0.54153 -0.54578 D77 -0.30114 0.00006 0.00000 -0.07100 -0.07281 -0.37395 D78 1.78426 -0.00004 0.00000 -0.08670 -0.08702 1.69724 D79 -2.37544 0.00001 0.00000 -0.08658 -0.08703 -2.46247 D80 0.29923 0.00000 0.00000 0.01070 0.01278 0.31202 D81 -1.78610 0.00005 0.00000 0.02291 0.02339 -1.76271 D82 2.37351 0.00003 0.00000 0.00603 0.00662 2.38012 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.923516 0.001800 NO RMS Displacement 0.190549 0.001200 NO Predicted change in Energy=-1.458797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885714 -0.719330 1.537596 2 6 0 1.216789 -1.363784 0.356432 3 6 0 1.012970 1.348488 0.347179 4 6 0 0.708283 0.681869 1.516297 5 1 0 0.505862 -1.298721 2.374494 6 1 0 0.155574 1.173308 2.313520 7 6 0 -0.736540 -0.799405 -0.759346 8 1 0 -0.497774 -1.570805 -1.479732 9 6 0 -0.675838 0.564874 -0.962451 10 1 0 -0.276644 1.091117 -1.818189 11 1 0 0.773530 2.405646 0.252623 12 1 0 1.194378 -2.453134 0.337237 13 6 0 2.171224 0.821157 -0.475246 14 1 0 2.296977 1.374988 -1.412144 15 1 0 3.083724 1.011178 0.108291 16 6 0 2.030605 -0.708131 -0.738116 17 1 0 1.561202 -0.909931 -1.713005 18 1 0 3.022648 -1.172386 -0.812155 19 8 0 -1.764970 -1.071585 0.139779 20 8 0 -1.754421 1.172649 -0.301266 21 6 0 -2.568389 0.118422 0.159457 22 1 0 -3.431704 -0.002710 -0.518266 23 1 0 -2.898997 0.305408 1.185461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385670 0.000000 3 C 2.389384 2.719935 0.000000 4 C 1.412549 2.405943 1.379873 0.000000 5 H 1.086452 2.140613 3.372666 2.167998 0.000000 6 H 2.171921 3.375382 2.152280 1.087458 2.497468 7 C 2.813195 2.319263 2.983057 3.075750 3.407907 8 H 3.426853 2.520731 3.760615 3.937677 3.992038 9 C 3.215255 3.006861 2.276237 2.841421 4.000575 10 H 3.986238 3.603590 2.533410 3.500909 4.888991 11 H 3.380712 3.796821 1.088051 2.138348 4.277419 12 H 2.131247 1.089750 3.805960 3.384481 2.440725 13 C 2.842036 2.525193 1.515260 2.475043 3.922796 14 H 3.883143 3.434464 2.178209 3.402959 4.969451 15 H 3.141468 3.031083 2.111603 2.780943 4.137231 16 C 2.547503 1.513345 2.538332 2.960239 3.515961 17 H 3.325511 2.146432 3.105700 3.699958 4.239404 18 H 3.208283 2.159481 3.426028 3.770442 4.062623 19 O 3.017300 3.003865 3.690083 3.329622 3.194091 20 O 3.732467 3.961584 2.847780 3.099889 4.286751 21 C 3.812076 4.069805 3.791363 3.590970 4.045455 22 H 4.835309 4.922003 4.725448 4.663431 5.054912 23 H 3.936766 4.518096 4.134515 3.641929 3.947163 6 7 8 9 10 6 H 0.000000 7 C 3.758985 0.000000 8 H 4.727132 1.082138 0.000000 9 C 3.434155 1.380650 2.204634 0.000000 10 H 4.155068 2.215113 2.692449 1.081007 0.000000 11 H 2.479480 3.684664 4.519893 2.639226 2.668167 12 H 4.258625 2.768711 2.635006 3.780908 4.401304 13 C 3.458912 3.340962 3.722099 2.899795 2.805073 14 H 4.301959 3.788979 4.061145 3.113862 2.620874 15 H 3.669248 4.315719 4.692077 3.934461 3.874247 16 C 4.045743 2.768732 2.772526 2.999283 3.118854 17 H 4.746428 2.490241 2.174983 2.782575 2.718995 18 H 4.846879 3.778016 3.605242 4.088943 4.125637 19 O 3.667857 1.392902 2.116087 2.253690 3.275063 20 O 3.238083 2.266035 3.239519 1.403531 2.119323 21 C 3.629427 2.245501 3.134945 2.244938 3.179515 22 H 4.719173 2.820771 3.462844 2.848552 3.583387 23 H 3.369891 3.111126 4.048371 3.102142 4.063987 11 12 13 14 15 11 H 0.000000 12 H 4.877705 0.000000 13 C 2.234714 3.512169 0.000000 14 H 2.480846 4.350928 1.095592 0.000000 15 H 2.702289 3.952658 1.099673 1.750158 0.000000 16 C 3.501058 2.213751 1.558074 2.205596 2.186662 17 H 3.934103 2.592205 2.213784 2.419243 3.053826 18 H 4.358279 2.510775 2.193774 2.715824 2.370423 19 O 4.306721 3.271912 4.410708 4.989349 5.277189 20 O 2.866637 4.716927 3.945187 4.205807 4.858133 21 C 4.050740 4.561022 4.833282 5.265043 5.722413 22 H 4.906979 5.304441 5.663339 5.959434 6.623545 23 H 4.332279 5.008469 5.360138 5.906750 6.119751 16 17 18 19 20 16 C 0.000000 17 H 1.100668 0.000000 18 H 1.097800 1.736732 0.000000 19 O 3.912696 3.810821 4.882379 0.000000 20 O 4.249069 4.162151 5.346081 2.287186 0.000000 21 C 4.758106 4.649424 5.819786 1.435962 1.409328 22 H 5.512057 5.213402 6.566062 2.086509 2.059572 23 H 5.387800 5.456329 6.421856 2.067747 2.067007 21 22 23 21 C 0.000000 22 H 1.104217 0.000000 23 H 1.094052 1.811464 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 -0.930823 0.897946 1.356564 2 6 0 -1.239126 1.365020 0.088939 3 6 0 -0.970316 -1.316160 0.459161 4 6 0 -0.719345 -0.487425 1.533527 5 1 0 -0.591995 1.596927 2.116170 6 1 0 -0.180918 -0.849336 2.406271 7 6 0 0.761951 0.708267 -0.882321 8 1 0 0.528055 1.366733 -1.708600 9 6 0 0.740440 -0.672134 -0.897230 10 1 0 0.381620 -1.321612 -1.683361 11 1 0 -0.702754 -2.369158 0.517979 12 1 0 -1.242166 2.441674 -0.079466 13 6 0 -2.113851 -0.939173 -0.460743 14 1 0 -2.196185 -1.619400 -1.315631 15 1 0 -3.039808 -1.073056 0.117149 16 6 0 -2.001475 0.543051 -0.927625 17 1 0 -1.505979 0.622555 -1.907234 18 1 0 -3.001448 0.964735 -1.093156 19 8 0 1.754185 1.129797 -0.000300 20 8 0 1.811467 -1.153094 -0.128154 21 6 0 2.584784 -0.023258 0.205993 22 1 0 3.466267 0.028132 -0.457063 23 1 0 2.886663 -0.058616 1.256978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9673084 1.0055479 0.9375445 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 650.9114971167 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.17D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998336 0.056312 0.001426 -0.012315 Ang= 6.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.487134848 A.U. after 15 cycles NFock= 15 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 -0.001077791 0.000343289 -0.002533118 2 6 0.000457301 -0.003622231 0.002544454 3 6 0.001423088 0.004053759 -0.001686853 4 6 -0.001225594 -0.001659720 0.002373906 5 1 0.000579413 -0.000264464 0.000461244 6 1 0.000077355 -0.000349067 -0.000107011 7 6 -0.003639415 -0.003237782 -0.000237401 8 1 0.001875103 -0.001028948 0.001913164 9 6 -0.003938291 0.003297531 0.004892268 10 1 -0.002285720 -0.000159641 -0.000487348 11 1 0.000548996 0.000271051 0.000711852 12 1 -0.001418452 0.000129559 -0.000381682 13 6 -0.000083385 -0.005157800 -0.002876116 14 1 -0.001684413 -0.000384475 -0.001205042 15 1 0.000810765 -0.002130599 -0.001003070 16 6 0.001763224 0.006101090 0.000186906 17 1 0.002122744 0.001274426 -0.000429019 18 1 0.001290846 0.001264231 0.002951506 19 8 -0.003344475 0.006059206 -0.003382734 20 8 0.005644156 0.004351346 -0.001694868 21 6 0.002214828 -0.008702550 -0.000232276 22 1 -0.000740510 -0.000991026 0.000894634 23 1 0.000630226 0.000542812 -0.000673396 ------------------------------------------------------------------- Cartesian Forces: Max 0.008702550 RMS 0.002558561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006180504 RMS 0.001269216 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 --- -0.03888 0.00140 0.00238 0.00362 0.00489 Eigenvalues --- 0.01344 0.01443 0.01501 0.01600 0.02299 Eigenvalues --- 0.02387 0.02529 0.02836 0.03216 0.03515 Eigenvalues --- 0.03576 0.04063 0.04361 0.04644 0.05175 Eigenvalues --- 0.05181 0.05464 0.07155 0.07190 0.07497 Eigenvalues --- 0.07539 0.07941 0.08515 0.09088 0.09452 Eigenvalues --- 0.09580 0.10074 0.10651 0.10974 0.11764 Eigenvalues --- 0.11844 0.12579 0.14404 0.18074 0.18920 Eigenvalues --- 0.23044 0.25358 0.25417 0.25656 0.28395 Eigenvalues --- 0.29036 0.29870 0.30383 0.31473 0.31865 Eigenvalues --- 0.31895 0.32739 0.33948 0.35263 0.35271 Eigenvalues --- 0.35969 0.36063 0.37192 0.38792 0.39074 Eigenvalues --- 0.41290 0.41417 0.43774 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.56427 -0.55812 -0.17511 0.17462 0.15746 D67 R13 D3 D56 D6 1 -0.15467 0.12290 0.12266 -0.11930 0.11392 RFO step: Lambda0=2.064384520D-05 Lambda=-3.84579367D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05529771 RMS(Int)= 0.00203274 Iteration 2 RMS(Cart)= 0.00252688 RMS(Int)= 0.00058360 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00058359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61854 -0.00129 0.00000 -0.00175 -0.00174 2.61680 R2 2.66933 -0.00020 0.00000 -0.00166 -0.00187 2.66746 R3 2.05310 0.00029 0.00000 0.00132 0.00132 2.05442 R4 4.38277 0.00145 0.00000 0.01603 0.01579 4.39856 R5 2.05933 -0.00009 0.00000 -0.00118 -0.00118 2.05815 R6 2.85981 0.00343 0.00000 0.00776 0.00772 2.86753 R7 2.60758 0.00265 0.00000 0.01167 0.01146 2.61904 R8 4.30146 0.00103 0.00000 -0.02246 -0.02234 4.27913 R9 2.05612 0.00008 0.00000 0.00022 0.00022 2.05634 R10 2.86343 0.00264 0.00000 0.00331 0.00365 2.86708 R11 2.05500 -0.00028 0.00000 -0.00088 -0.00088 2.05412 R12 2.04494 -0.00013 0.00000 -0.00176 -0.00176 2.04318 R13 2.60905 0.00287 0.00000 0.01128 0.01078 2.61983 R14 2.63220 -0.00294 0.00000 -0.00634 -0.00657 2.62563 R15 2.04281 -0.00054 0.00000 0.00105 0.00105 2.04386 R16 2.65229 -0.00382 0.00000 -0.01409 -0.01411 2.63818 R17 2.07037 0.00064 0.00000 0.00230 0.00230 2.07267 R18 2.07808 -0.00023 0.00000 -0.00108 -0.00108 2.07700 R19 2.94433 -0.00618 0.00000 -0.01770 -0.01735 2.92698 R20 2.07996 -0.00076 0.00000 -0.00268 -0.00268 2.07728 R21 2.07454 0.00043 0.00000 0.00110 0.00110 2.07564 R22 2.71357 -0.00599 0.00000 -0.03423 -0.03401 2.67957 R23 2.66324 0.00456 0.00000 0.02373 0.02414 2.68738 R24 2.08667 0.00014 0.00000 0.00055 0.00055 2.08722 R25 2.06746 -0.00073 0.00000 -0.00120 -0.00120 2.06625 A1 2.06975 0.00092 0.00000 0.00661 0.00593 2.07568 A2 2.08533 -0.00040 0.00000 0.00269 0.00275 2.08808 A3 2.09059 -0.00029 0.00000 -0.00109 -0.00095 2.08964 A4 1.66663 -0.00103 0.00000 -0.00760 -0.00687 1.65976 A5 2.06578 0.00024 0.00000 0.01011 0.00977 2.07555 A6 2.14541 -0.00133 0.00000 -0.01756 -0.01822 2.12719 A7 1.79001 -0.00034 0.00000 -0.01493 -0.01448 1.77553 A8 1.57032 0.00140 0.00000 0.03210 0.03080 1.60112 A9 2.01685 0.00106 0.00000 0.00344 0.00448 2.02133 A10 1.72879 -0.00114 0.00000 -0.01256 -0.01218 1.71661 A11 2.08797 0.00019 0.00000 -0.00501 -0.00488 2.08309 A12 2.04938 -0.00091 0.00000 0.01041 0.00941 2.05878 A13 1.69231 0.00019 0.00000 0.01321 0.01333 1.70563 A14 1.70625 0.00095 0.00000 -0.00224 -0.00261 1.70364 A15 2.04787 0.00074 0.00000 -0.00470 -0.00385 2.04402 A16 2.05360 -0.00031 0.00000 0.00683 0.00603 2.05962 A17 2.09563 0.00003 0.00000 -0.00461 -0.00424 2.09139 A18 2.11185 0.00032 0.00000 -0.00481 -0.00443 2.10743 A19 1.53175 -0.00076 0.00000 -0.01654 -0.01580 1.51595 A20 1.84856 0.00007 0.00000 0.00100 -0.00023 1.84832 A21 1.83770 0.00071 0.00000 -0.00640 -0.00603 1.83167 A22 2.21026 0.00072 0.00000 0.02224 0.02173 2.23199 A23 2.04130 0.00009 0.00000 -0.00390 -0.00400 2.03729 A24 1.89706 -0.00072 0.00000 -0.00560 -0.00520 1.89186 A25 1.86310 -0.00036 0.00000 0.01553 0.01459 1.87769 A26 1.58468 0.00020 0.00000 0.00873 0.00916 1.59384 A27 1.72141 0.00043 0.00000 0.01311 0.01385 1.73526 A28 2.23157 -0.00065 0.00000 -0.01964 -0.02004 2.21152 A29 1.90161 0.00098 0.00000 0.00439 0.00421 1.90582 A30 2.03297 -0.00048 0.00000 -0.00370 -0.00392 2.02905 A31 1.95623 0.00013 0.00000 -0.00977 -0.00859 1.94763 A32 1.86099 0.00050 0.00000 0.00425 0.00489 1.86587 A33 1.94354 0.00092 0.00000 0.01855 0.01574 1.95928 A34 1.84542 0.00075 0.00000 0.00706 0.00660 1.85202 A35 1.94148 -0.00037 0.00000 -0.00038 0.00038 1.94186 A36 1.91137 -0.00198 0.00000 -0.02087 -0.01998 1.89138 A37 1.93024 0.00143 0.00000 0.02868 0.02579 1.95603 A38 1.90905 0.00062 0.00000 0.00568 0.00638 1.91543 A39 1.92999 -0.00027 0.00000 -0.02124 -0.01995 1.91004 A40 1.94753 -0.00172 0.00000 -0.01349 -0.01300 1.93453 A41 1.92293 -0.00094 0.00000 -0.01364 -0.01248 1.91046 A42 1.82153 0.00082 0.00000 0.01227 0.01176 1.83329 A43 1.83383 0.00084 0.00000 0.01678 0.01606 1.84989 A44 1.84826 -0.00261 0.00000 -0.00529 -0.00567 1.84259 A45 1.86741 0.00150 0.00000 0.00360 0.00360 1.87101 A46 1.91571 -0.00083 0.00000 0.00153 0.00156 1.91727 A47 1.90029 -0.00019 0.00000 0.01204 0.01198 1.91226 A48 1.91025 0.00117 0.00000 0.00768 0.00762 1.91787 A49 1.93185 -0.00134 0.00000 -0.01828 -0.01825 1.91359 A50 1.93700 -0.00027 0.00000 -0.00611 -0.00613 1.93087 D1 -1.09518 -0.00104 0.00000 -0.02436 -0.02376 -1.11894 D2 -2.97082 -0.00009 0.00000 -0.00512 -0.00529 -2.97611 D3 0.53733 -0.00021 0.00000 0.00677 0.00598 0.54331 D4 1.75511 -0.00021 0.00000 0.00652 0.00716 1.76226 D5 -0.12054 0.00074 0.00000 0.02576 0.02564 -0.09490 D6 -2.89557 0.00061 0.00000 0.03764 0.03690 -2.85867 D7 -0.11651 0.00060 0.00000 0.04567 0.04546 -0.07105 D8 2.80303 0.00079 0.00000 0.03227 0.03220 2.83523 D9 -2.96590 -0.00021 0.00000 0.01405 0.01388 -2.95202 D10 -0.04636 -0.00002 0.00000 0.00065 0.00062 -0.04574 D11 -2.85988 0.00036 0.00000 -0.03739 -0.03740 -2.89728 D12 1.19660 -0.00016 0.00000 -0.05554 -0.05510 1.14150 D13 -0.81148 0.00031 0.00000 -0.04683 -0.04650 -0.85798 D14 -0.75352 0.00021 0.00000 -0.03279 -0.03267 -0.78619 D15 -2.98023 -0.00031 0.00000 -0.05094 -0.05036 -3.03060 D16 1.29487 0.00015 0.00000 -0.04223 -0.04176 1.25311 D17 1.27496 0.00161 0.00000 -0.02291 -0.02221 1.25276 D18 -0.95175 0.00109 0.00000 -0.04106 -0.03990 -0.99165 D19 -2.95982 0.00155 0.00000 -0.03236 -0.03130 -2.99113 D20 -0.20111 -0.00066 0.00000 -0.09783 -0.09780 -0.29890 D21 -2.35282 0.00013 0.00000 -0.10384 -0.10337 -2.45618 D22 1.93379 -0.00106 0.00000 -0.11005 -0.10996 1.82383 D23 1.48362 -0.00108 0.00000 -0.08727 -0.08787 1.39575 D24 -0.66809 -0.00029 0.00000 -0.09328 -0.09344 -0.76153 D25 -2.66467 -0.00148 0.00000 -0.09949 -0.10004 -2.76470 D26 -2.98556 -0.00064 0.00000 -0.08770 -0.08807 -3.07363 D27 1.14592 0.00015 0.00000 -0.09371 -0.09365 1.05227 D28 -0.85066 -0.00104 0.00000 -0.09991 -0.10024 -0.95090 D29 1.20524 0.00065 0.00000 -0.01313 -0.01335 1.19189 D30 -1.71213 0.00050 0.00000 0.00036 0.00000 -1.71213 D31 3.01000 0.00023 0.00000 -0.00675 -0.00652 3.00348 D32 0.09263 0.00008 0.00000 0.00674 0.00683 0.09946 D33 -0.60454 0.00047 0.00000 -0.00635 -0.00595 -0.61049 D34 2.76128 0.00031 0.00000 0.00714 0.00740 2.76868 D35 -0.80263 -0.00075 0.00000 -0.05332 -0.05354 -0.85617 D36 -3.07465 -0.00003 0.00000 -0.03990 -0.03975 -3.11439 D37 1.16744 0.00038 0.00000 -0.03891 -0.03888 1.12856 D38 -2.92477 -0.00072 0.00000 -0.04853 -0.04892 -2.97369 D39 1.08640 -0.00001 0.00000 -0.03511 -0.03513 1.05127 D40 -0.95470 0.00040 0.00000 -0.03412 -0.03426 -0.98896 D41 1.28296 -0.00173 0.00000 -0.04615 -0.04737 1.23559 D42 -0.98906 -0.00102 0.00000 -0.03273 -0.03358 -1.02263 D43 -3.03016 -0.00061 0.00000 -0.03174 -0.03271 -3.06286 D44 3.07985 -0.00088 0.00000 -0.08568 -0.08582 2.99402 D45 -1.19183 0.00039 0.00000 -0.07981 -0.07955 -1.27138 D46 0.89228 -0.00120 0.00000 -0.09205 -0.09189 0.80039 D47 1.25678 0.00015 0.00000 -0.07270 -0.07272 1.18406 D48 -3.01489 0.00142 0.00000 -0.06682 -0.06645 -3.08134 D49 -0.93078 -0.00017 0.00000 -0.07906 -0.07879 -1.00957 D50 -0.52370 -0.00079 0.00000 -0.08550 -0.08566 -0.60936 D51 1.48781 0.00048 0.00000 -0.07963 -0.07939 1.40842 D52 -2.71127 -0.00110 0.00000 -0.09187 -0.09173 -2.80299 D53 -0.22870 0.00086 0.00000 0.06286 0.06324 -0.16545 D54 1.59714 0.00049 0.00000 0.07840 0.07793 1.67507 D55 -2.07186 0.00013 0.00000 0.03936 0.03910 -2.03276 D56 -1.96167 0.00151 0.00000 0.07463 0.07545 -1.88623 D57 -0.13584 0.00114 0.00000 0.09018 0.09013 -0.04570 D58 2.47834 0.00078 0.00000 0.05113 0.05130 2.52965 D59 1.73840 0.00139 0.00000 0.05347 0.05390 1.79230 D60 -2.71895 0.00101 0.00000 0.06902 0.06859 -2.65036 D61 -0.10477 0.00066 0.00000 0.02997 0.02976 -0.07501 D62 2.26755 -0.00004 0.00000 -0.04099 -0.04197 2.22558 D63 -2.35104 -0.00052 0.00000 -0.06500 -0.06481 -2.41585 D64 0.29328 -0.00015 0.00000 -0.03656 -0.03655 0.25673 D65 -2.07196 -0.00013 0.00000 -0.02842 -0.02805 -2.10001 D66 -0.13259 -0.00005 0.00000 -0.00448 -0.00462 -0.13721 D67 2.54901 -0.00049 0.00000 -0.04434 -0.04476 2.50425 D68 -0.46065 0.00102 0.00000 0.12769 0.12845 -0.33221 D69 1.66862 0.00163 0.00000 0.14574 0.14570 1.81432 D70 -2.59967 0.00103 0.00000 0.14443 0.14498 -2.45470 D71 -2.65640 0.00043 0.00000 0.12672 0.12742 -2.52898 D72 -0.52713 0.00104 0.00000 0.14478 0.14468 -0.38246 D73 1.48776 0.00044 0.00000 0.14347 0.14395 1.63171 D74 1.59324 0.00094 0.00000 0.13105 0.13124 1.72448 D75 -2.56067 0.00155 0.00000 0.14911 0.14850 -2.41217 D76 -0.54578 0.00095 0.00000 0.14780 0.14777 -0.39801 D77 -0.37395 -0.00030 0.00000 0.03282 0.03288 -0.34107 D78 1.69724 0.00151 0.00000 0.04490 0.04497 1.74221 D79 -2.46247 0.00054 0.00000 0.04595 0.04603 -2.41645 D80 0.31202 0.00024 0.00000 -0.01804 -0.01786 0.29416 D81 -1.76271 -0.00027 0.00000 -0.02610 -0.02602 -1.78874 D82 2.38012 0.00016 0.00000 -0.01152 -0.01145 2.36868 Item Value Threshold Converged? Maximum Force 0.006181 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.309664 0.001800 NO RMS Displacement 0.055010 0.001200 NO Predicted change in Energy=-2.723160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845744 -0.721005 1.524158 2 6 0 1.190260 -1.374265 0.352794 3 6 0 1.027562 1.354422 0.336640 4 6 0 0.717209 0.684615 1.509609 5 1 0 0.445956 -1.290281 2.359615 6 1 0 0.182354 1.186960 2.311565 7 6 0 -0.743365 -0.773676 -0.795328 8 1 0 -0.473086 -1.525619 -1.523706 9 6 0 -0.689760 0.604618 -0.934652 10 1 0 -0.327252 1.154090 -1.792819 11 1 0 0.814311 2.418562 0.257639 12 1 0 1.137825 -2.461669 0.321173 13 6 0 2.159881 0.811061 -0.514529 14 1 0 2.219732 1.324325 -1.481982 15 1 0 3.095922 1.043541 0.012544 16 6 0 2.071357 -0.724390 -0.697882 17 1 0 1.701100 -0.977701 -1.701421 18 1 0 3.079487 -1.157580 -0.648288 19 8 0 -1.785204 -1.086822 0.068969 20 8 0 -1.756073 1.178046 -0.239557 21 6 0 -2.570482 0.088947 0.176344 22 1 0 -3.455730 0.009928 -0.479424 23 1 0 -2.873548 0.233075 1.216986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384750 0.000000 3 C 2.398052 2.733581 0.000000 4 C 1.411559 2.408523 1.385935 0.000000 5 H 1.087150 2.142049 3.380111 2.167095 0.000000 6 H 2.168047 3.378243 2.154703 1.086993 2.491690 7 C 2.812127 2.327616 2.991043 3.093966 3.411016 8 H 3.417044 2.512147 3.742656 3.937377 3.997525 9 C 3.187600 3.017942 2.264417 2.821414 3.966446 10 H 3.986757 3.646789 2.531847 3.495330 4.880113 11 H 3.385548 3.812601 1.088169 2.140895 4.278961 12 H 2.135977 1.089127 3.817715 3.389455 2.450731 13 C 2.868871 2.543238 1.517194 2.488860 3.951440 14 H 3.886913 3.421784 2.174756 3.408287 4.973964 15 H 3.234486 3.097273 2.116553 2.833426 4.240022 16 C 2.537637 1.517429 2.545821 2.948225 3.508626 17 H 3.346922 2.153607 3.169566 3.747272 4.262055 18 H 3.146384 2.149023 3.389784 3.691959 4.000073 19 O 3.028742 3.002759 3.734029 3.387551 3.204142 20 O 3.672402 3.942848 2.848111 3.069232 4.206812 21 C 3.760747 4.039221 3.817466 3.597406 3.970874 22 H 4.801175 4.918719 4.751161 4.671710 4.997383 23 H 3.851981 4.454762 4.153443 3.630848 3.826921 6 7 8 9 10 6 H 0.000000 7 C 3.788645 0.000000 8 H 4.743099 1.081205 0.000000 9 C 3.411397 1.386354 2.220775 0.000000 10 H 4.136030 2.210072 2.697133 1.081564 0.000000 11 H 2.476858 3.704791 4.515213 2.640868 2.665789 12 H 4.264631 2.763109 2.621985 3.784083 4.437243 13 C 3.469685 3.319499 3.662107 2.887832 2.817361 14 H 4.308222 3.695003 3.921121 3.046751 2.571522 15 H 3.714154 4.323778 4.658161 3.926986 3.871649 16 C 4.034646 2.816840 2.792516 3.073450 3.237421 17 H 4.805872 2.614965 2.249196 2.967808 2.943993 18 H 4.759305 3.844893 3.677307 4.170680 4.273130 19 O 3.751081 1.389423 2.109694 2.251271 3.257846 20 O 3.204029 2.267967 3.256516 1.396066 2.110622 21 C 3.652794 2.242013 3.145801 2.244403 3.169261 22 H 4.733992 2.840907 3.513487 2.865568 3.580710 23 H 3.383274 3.098489 4.045567 3.088126 4.048557 11 12 13 14 15 11 H 0.000000 12 H 4.891355 0.000000 13 C 2.234023 3.528988 0.000000 14 H 2.489748 4.330779 1.096808 0.000000 15 H 2.675163 4.026896 1.099102 1.755037 0.000000 16 C 3.517291 2.219932 1.548891 2.198650 2.163335 17 H 4.019815 2.571056 2.195191 2.369907 2.994766 18 H 4.329032 2.531908 2.176951 2.755735 2.298239 19 O 4.368157 3.240047 4.416573 4.925301 5.326069 20 O 2.897061 4.683652 3.942713 4.167979 4.860401 21 C 4.109811 4.503128 4.834779 5.217505 5.748584 22 H 4.957624 5.277357 5.672577 5.911314 6.650904 23 H 4.392836 4.914798 5.354215 5.866580 6.143461 16 17 18 19 20 16 C 0.000000 17 H 1.099249 0.000000 18 H 1.098380 1.743960 0.000000 19 O 3.948732 3.911586 4.917793 0.000000 20 O 4.298669 4.328550 5.385616 2.285971 0.000000 21 C 4.792960 4.786456 5.844314 1.417965 1.422101 22 H 5.579932 5.390879 6.640832 2.072258 2.076263 23 H 5.388465 5.559720 6.391542 2.060234 2.064761 21 22 23 21 C 0.000000 22 H 1.104509 0.000000 23 H 1.093415 1.807356 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 -0.882351 0.852124 1.384185 2 6 0 -1.210332 1.376262 0.145137 3 6 0 -0.991509 -1.335781 0.408579 4 6 0 -0.724771 -0.544523 1.514734 5 1 0 -0.515609 1.511507 2.166879 6 1 0 -0.200269 -0.951326 2.375526 7 6 0 0.763671 0.707746 -0.891297 8 1 0 0.496634 1.376272 -1.697999 9 6 0 0.741815 -0.678436 -0.891834 10 1 0 0.412503 -1.319548 -1.698252 11 1 0 -0.754606 -2.397307 0.442478 12 1 0 -1.179360 2.455894 0.005017 13 6 0 -2.112748 -0.906812 -0.519152 14 1 0 -2.137531 -1.515964 -1.430913 15 1 0 -3.056907 -1.106508 0.006880 16 6 0 -2.051021 0.604052 -0.854626 17 1 0 -1.660685 0.763614 -1.869774 18 1 0 -3.068732 1.016830 -0.872437 19 8 0 1.776629 1.129968 -0.039158 20 8 0 1.801657 -1.154512 -0.117827 21 6 0 2.582812 -0.010756 0.204651 22 1 0 3.482607 0.022196 -0.435054 23 1 0 2.862268 -0.042565 1.261272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9677162 1.0035669 0.9316014 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 650.3062919378 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.14D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.014504 -0.003102 0.002871 Ang= -1.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489402685 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310154 0.000110817 -0.000006269 2 6 0.000326104 0.001413835 0.000449120 3 6 -0.000163560 -0.001086713 0.000322203 4 6 -0.000101161 -0.000282299 -0.000653746 5 1 0.000024896 0.000033274 0.000014521 6 1 0.000098227 0.000020997 0.000044174 7 6 -0.000615603 0.001586377 -0.000611681 8 1 0.000706918 0.000196747 0.000170656 9 6 0.001248676 -0.000664135 0.000403965 10 1 -0.000740914 0.000182184 -0.000207017 11 1 0.000587117 0.000156701 0.000309164 12 1 -0.000665116 0.000087353 -0.000172610 13 6 0.000549151 0.000302697 0.001666203 14 1 -0.000842836 -0.000499034 -0.000137056 15 1 0.000452898 0.000918641 -0.000885633 16 6 -0.001334801 -0.000932831 -0.000865928 17 1 0.000618570 -0.000864425 -0.000558423 18 1 0.000112223 0.000350022 0.000833039 19 8 0.000458722 -0.002051235 0.000076291 20 8 -0.001135245 -0.001052120 0.000089573 21 6 0.000094113 0.001936913 -0.000346064 22 1 -0.000083231 0.000369792 -0.000003022 23 1 0.000094699 -0.000233560 0.000068539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051235 RMS 0.000706100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219805 RMS 0.000285811 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00155 0.00236 0.00353 0.00494 Eigenvalues --- 0.01345 0.01447 0.01507 0.01603 0.02301 Eigenvalues --- 0.02394 0.02528 0.02842 0.03219 0.03521 Eigenvalues --- 0.03622 0.04072 0.04363 0.04653 0.05184 Eigenvalues --- 0.05185 0.05468 0.07187 0.07197 0.07502 Eigenvalues --- 0.07548 0.07942 0.08534 0.09160 0.09475 Eigenvalues --- 0.09643 0.10089 0.10659 0.10985 0.11796 Eigenvalues --- 0.11860 0.12613 0.14487 0.18321 0.18967 Eigenvalues --- 0.23153 0.25459 0.25630 0.25726 0.28549 Eigenvalues --- 0.29137 0.29881 0.30399 0.31490 0.31891 Eigenvalues --- 0.31932 0.32739 0.33954 0.35264 0.35272 Eigenvalues --- 0.35971 0.36064 0.37248 0.38793 0.39083 Eigenvalues --- 0.41405 0.41523 0.43812 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D67 1 -0.56489 -0.55778 -0.17661 0.17278 -0.15648 D63 R13 D3 D56 D33 1 0.15585 0.12342 0.12147 -0.11886 -0.11347 RFO step: Lambda0=7.961581477D-07 Lambda=-1.28740024D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05670169 RMS(Int)= 0.00181742 Iteration 2 RMS(Cart)= 0.00225600 RMS(Int)= 0.00036974 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00036974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61680 -0.00037 0.00000 -0.00471 -0.00464 2.61216 R2 2.66746 -0.00056 0.00000 -0.00379 -0.00374 2.66372 R3 2.05442 -0.00001 0.00000 -0.00010 -0.00010 2.05432 R4 4.39856 -0.00014 0.00000 -0.00234 -0.00234 4.39622 R5 2.05815 -0.00005 0.00000 -0.00008 -0.00008 2.05807 R6 2.86753 -0.00058 0.00000 -0.00647 -0.00637 2.86115 R7 2.61904 -0.00056 0.00000 -0.00376 -0.00377 2.61526 R8 4.27913 0.00023 0.00000 0.00071 0.00062 4.27975 R9 2.05634 0.00001 0.00000 0.00113 0.00113 2.05747 R10 2.86708 -0.00035 0.00000 -0.00167 -0.00166 2.86542 R11 2.05412 -0.00001 0.00000 -0.00011 -0.00011 2.05401 R12 2.04318 -0.00008 0.00000 -0.00062 -0.00062 2.04256 R13 2.61983 -0.00077 0.00000 -0.00468 -0.00511 2.61472 R14 2.62563 0.00029 0.00000 0.00054 0.00044 2.62607 R15 2.04386 0.00001 0.00000 0.00049 0.00049 2.04435 R16 2.63818 0.00029 0.00000 0.00336 0.00329 2.64148 R17 2.07267 -0.00016 0.00000 0.00087 0.00087 2.07354 R18 2.07700 0.00016 0.00000 -0.00004 -0.00004 2.07696 R19 2.92698 0.00040 0.00000 0.01067 0.01078 2.93776 R20 2.07728 0.00050 0.00000 0.00163 0.00163 2.07891 R21 2.07564 0.00000 0.00000 0.00100 0.00100 2.07664 R22 2.67957 0.00119 0.00000 0.01896 0.01915 2.69872 R23 2.68738 -0.00122 0.00000 -0.01636 -0.01614 2.67125 R24 2.08722 0.00004 0.00000 0.00031 0.00031 2.08753 R25 2.06625 0.00001 0.00000 0.00010 0.00010 2.06635 A1 2.07568 -0.00015 0.00000 -0.00233 -0.00275 2.07293 A2 2.08808 0.00012 0.00000 0.00216 0.00237 2.09046 A3 2.08964 0.00003 0.00000 0.00115 0.00133 2.09096 A4 1.65976 0.00026 0.00000 0.01898 0.01899 1.67874 A5 2.07555 -0.00009 0.00000 -0.00339 -0.00322 2.07233 A6 2.12719 0.00041 0.00000 0.00410 0.00353 2.13072 A7 1.77553 -0.00016 0.00000 -0.02271 -0.02238 1.75315 A8 1.60112 -0.00019 0.00000 0.00329 0.00280 1.60392 A9 2.02133 -0.00028 0.00000 -0.00079 -0.00039 2.02094 A10 1.71661 0.00018 0.00000 0.00050 0.00064 1.71725 A11 2.08309 -0.00007 0.00000 -0.00628 -0.00632 2.07677 A12 2.05878 0.00018 0.00000 0.01993 0.01960 2.07839 A13 1.70563 0.00005 0.00000 0.01954 0.01979 1.72543 A14 1.70364 -0.00014 0.00000 -0.01874 -0.01926 1.68439 A15 2.04402 -0.00016 0.00000 -0.01442 -0.01391 2.03010 A16 2.05962 0.00005 0.00000 0.00162 0.00113 2.06075 A17 2.09139 -0.00002 0.00000 0.00146 0.00168 2.09308 A18 2.10743 -0.00003 0.00000 -0.00340 -0.00318 2.10425 A19 1.51595 -0.00012 0.00000 0.00016 0.00069 1.51664 A20 1.84832 0.00003 0.00000 0.00373 0.00258 1.85090 A21 1.83167 -0.00019 0.00000 -0.02368 -0.02304 1.80863 A22 2.23199 0.00001 0.00000 -0.00633 -0.00650 2.22549 A23 2.03729 -0.00017 0.00000 0.00236 0.00224 2.03953 A24 1.89186 0.00028 0.00000 0.01247 0.01267 1.90453 A25 1.87769 -0.00013 0.00000 0.00428 0.00309 1.88078 A26 1.59384 0.00013 0.00000 -0.00883 -0.00826 1.58558 A27 1.73526 0.00022 0.00000 0.02871 0.02935 1.76461 A28 2.21152 0.00011 0.00000 0.00268 0.00252 2.21405 A29 1.90582 -0.00007 0.00000 -0.00863 -0.00861 1.89721 A30 2.02905 -0.00016 0.00000 -0.00560 -0.00564 2.02341 A31 1.94763 0.00002 0.00000 -0.01407 -0.01354 1.93409 A32 1.86587 0.00010 0.00000 0.01125 0.01158 1.87746 A33 1.95928 -0.00017 0.00000 0.00758 0.00560 1.96488 A34 1.85202 -0.00014 0.00000 -0.00806 -0.00821 1.84382 A35 1.94186 -0.00015 0.00000 -0.01233 -0.01178 1.93008 A36 1.89138 0.00037 0.00000 0.01689 0.01723 1.90861 A37 1.95603 -0.00032 0.00000 0.00339 0.00176 1.95779 A38 1.91543 -0.00003 0.00000 0.00168 0.00218 1.91761 A39 1.91004 0.00009 0.00000 -0.00777 -0.00737 1.90267 A40 1.93453 0.00054 0.00000 0.00986 0.01016 1.94469 A41 1.91046 -0.00017 0.00000 -0.00802 -0.00739 1.90307 A42 1.83329 -0.00008 0.00000 0.00035 0.00013 1.83342 A43 1.84989 -0.00052 0.00000 -0.00975 -0.01007 1.83982 A44 1.84259 0.00033 0.00000 0.00837 0.00814 1.85073 A45 1.87101 -0.00002 0.00000 0.00117 0.00112 1.87213 A46 1.91727 0.00037 0.00000 0.00257 0.00270 1.91998 A47 1.91226 -0.00025 0.00000 -0.01075 -0.01086 1.90140 A48 1.91787 -0.00029 0.00000 -0.00204 -0.00189 1.91598 A49 1.91359 0.00018 0.00000 0.00922 0.00909 1.92269 A50 1.93087 0.00001 0.00000 -0.00014 -0.00015 1.93072 D1 -1.11894 0.00002 0.00000 -0.00830 -0.00790 -1.12684 D2 -2.97611 0.00007 0.00000 0.00773 0.00774 -2.96837 D3 0.54331 0.00002 0.00000 0.00821 0.00810 0.55141 D4 1.76226 0.00002 0.00000 -0.00394 -0.00360 1.75866 D5 -0.09490 0.00007 0.00000 0.01209 0.01203 -0.08287 D6 -2.85867 0.00002 0.00000 0.01256 0.01240 -2.84627 D7 -0.07105 0.00004 0.00000 0.02964 0.02975 -0.04130 D8 2.83523 0.00006 0.00000 0.02766 0.02761 2.86284 D9 -2.95202 0.00003 0.00000 0.02513 0.02529 -2.92673 D10 -0.04574 0.00005 0.00000 0.02315 0.02316 -0.02259 D11 -2.89728 -0.00011 0.00000 -0.06986 -0.06994 -2.96722 D12 1.14150 -0.00008 0.00000 -0.06383 -0.06373 1.07777 D13 -0.85798 -0.00033 0.00000 -0.06911 -0.06901 -0.92699 D14 -0.78619 -0.00016 0.00000 -0.07298 -0.07305 -0.85924 D15 -3.03060 -0.00014 0.00000 -0.06696 -0.06684 -3.09744 D16 1.25311 -0.00038 0.00000 -0.07224 -0.07212 1.18099 D17 1.25276 -0.00053 0.00000 -0.07614 -0.07579 1.17696 D18 -0.99165 -0.00050 0.00000 -0.07012 -0.06958 -1.06123 D19 -2.99113 -0.00075 0.00000 -0.07540 -0.07486 -3.06599 D20 -0.29890 0.00001 0.00000 -0.07848 -0.07862 -0.37753 D21 -2.45618 -0.00043 0.00000 -0.09476 -0.09461 -2.55079 D22 1.82383 -0.00036 0.00000 -0.09178 -0.09186 1.73197 D23 1.39575 0.00025 0.00000 -0.05353 -0.05394 1.34181 D24 -0.76153 -0.00019 0.00000 -0.06981 -0.06992 -0.83145 D25 -2.76470 -0.00012 0.00000 -0.06683 -0.06718 -2.83188 D26 -3.07363 -0.00007 0.00000 -0.07745 -0.07766 3.13189 D27 1.05227 -0.00051 0.00000 -0.09373 -0.09365 0.95863 D28 -0.95090 -0.00044 0.00000 -0.09075 -0.09090 -1.04180 D29 1.19189 -0.00007 0.00000 -0.01206 -0.01256 1.17933 D30 -1.71213 -0.00008 0.00000 -0.01075 -0.01110 -1.72323 D31 3.00348 0.00008 0.00000 0.00955 0.00938 3.01285 D32 0.09946 0.00007 0.00000 0.01086 0.01084 0.11029 D33 -0.61049 -0.00007 0.00000 0.00400 0.00423 -0.60626 D34 2.76868 -0.00008 0.00000 0.00531 0.00569 2.77437 D35 -0.85617 -0.00006 0.00000 -0.06135 -0.06153 -0.91770 D36 -3.11439 -0.00020 0.00000 -0.06171 -0.06163 3.10717 D37 1.12856 -0.00009 0.00000 -0.05742 -0.05741 1.07115 D38 -2.97369 -0.00005 0.00000 -0.05991 -0.06027 -3.03396 D39 1.05127 -0.00019 0.00000 -0.06028 -0.06036 0.99091 D40 -0.98896 -0.00008 0.00000 -0.05598 -0.05614 -1.04511 D41 1.23559 0.00014 0.00000 -0.04515 -0.04574 1.18985 D42 -1.02263 0.00000 0.00000 -0.04551 -0.04584 -1.06847 D43 -3.06286 0.00011 0.00000 -0.04122 -0.04162 -3.10448 D44 2.99402 -0.00029 0.00000 -0.09947 -0.09986 2.89416 D45 -1.27138 -0.00039 0.00000 -0.10995 -0.11013 -1.38151 D46 0.80039 0.00003 0.00000 -0.07787 -0.07803 0.72236 D47 1.18406 -0.00047 0.00000 -0.09452 -0.09433 1.08973 D48 -3.08134 -0.00057 0.00000 -0.10500 -0.10460 3.09724 D49 -1.00957 -0.00015 0.00000 -0.07291 -0.07250 -1.08207 D50 -0.60936 -0.00041 0.00000 -0.10296 -0.10312 -0.71249 D51 1.40842 -0.00051 0.00000 -0.11344 -0.11339 1.29503 D52 -2.80299 -0.00009 0.00000 -0.08136 -0.08130 -2.88429 D53 -0.16545 0.00014 0.00000 0.07141 0.07141 -0.09404 D54 1.67507 0.00026 0.00000 0.06454 0.06419 1.73927 D55 -2.03276 -0.00003 0.00000 0.04032 0.04013 -1.99263 D56 -1.88623 0.00027 0.00000 0.07068 0.07101 -1.81522 D57 -0.04570 0.00039 0.00000 0.06381 0.06380 0.01809 D58 2.52965 0.00010 0.00000 0.03959 0.03973 2.56938 D59 1.79230 0.00006 0.00000 0.05164 0.05187 1.84416 D60 -2.65036 0.00018 0.00000 0.04477 0.04465 -2.60571 D61 -0.07501 -0.00011 0.00000 0.02055 0.02059 -0.05442 D62 2.22558 0.00002 0.00000 -0.02265 -0.02361 2.20197 D63 -2.41585 -0.00026 0.00000 -0.03416 -0.03422 -2.45006 D64 0.25673 -0.00004 0.00000 -0.02105 -0.02090 0.23583 D65 -2.10001 0.00005 0.00000 -0.02989 -0.02899 -2.12900 D66 -0.13721 -0.00002 0.00000 -0.01516 -0.01532 -0.15253 D67 2.50425 -0.00018 0.00000 -0.03338 -0.03330 2.47095 D68 -0.33221 0.00001 0.00000 0.10617 0.10606 -0.22615 D69 1.81432 0.00012 0.00000 0.11798 0.11772 1.93204 D70 -2.45470 0.00022 0.00000 0.11932 0.11929 -2.33541 D71 -2.52898 0.00022 0.00000 0.12870 0.12883 -2.40015 D72 -0.38246 0.00034 0.00000 0.14051 0.14049 -0.24197 D73 1.63171 0.00044 0.00000 0.14185 0.14205 1.77377 D74 1.72448 0.00027 0.00000 0.13529 0.13524 1.85972 D75 -2.41217 0.00038 0.00000 0.14711 0.14690 -2.26528 D76 -0.39801 0.00049 0.00000 0.14845 0.14847 -0.24954 D77 -0.34107 0.00006 0.00000 0.01286 0.01252 -0.32854 D78 1.74221 -0.00010 0.00000 0.01253 0.01243 1.75464 D79 -2.41645 -0.00001 0.00000 0.00707 0.00700 -2.40945 D80 0.29416 0.00000 0.00000 0.00255 0.00284 0.29700 D81 -1.78874 -0.00027 0.00000 -0.00008 -0.00001 -1.78874 D82 2.36868 -0.00021 0.00000 -0.00456 -0.00451 2.36417 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.244378 0.001800 NO RMS Displacement 0.056698 0.001200 NO Predicted change in Energy=-9.107418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827323 -0.710030 1.535175 2 6 0 1.162520 -1.367782 0.366527 3 6 0 1.055285 1.356642 0.345589 4 6 0 0.745576 0.697118 1.522192 5 1 0 0.403945 -1.268205 2.366425 6 1 0 0.241553 1.218473 2.331869 7 6 0 -0.731609 -0.737401 -0.828013 8 1 0 -0.420086 -1.446307 -1.582132 9 6 0 -0.694297 0.643693 -0.903305 10 1 0 -0.358874 1.238984 -1.742031 11 1 0 0.881578 2.429495 0.280565 12 1 0 1.067176 -2.452073 0.330133 13 6 0 2.144289 0.796571 -0.548613 14 1 0 2.110707 1.261531 -1.541933 15 1 0 3.111562 1.089611 -0.116776 16 6 0 2.081174 -0.752175 -0.667624 17 1 0 1.772288 -1.065429 -1.675945 18 1 0 3.092132 -1.163110 -0.538388 19 8 0 -1.781808 -1.120069 -0.002308 20 8 0 -1.771365 1.161352 -0.178166 21 6 0 -2.578016 0.053239 0.167606 22 1 0 -3.459770 0.011062 -0.496494 23 1 0 -2.887085 0.123991 1.214095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382293 0.000000 3 C 2.395457 2.726613 0.000000 4 C 1.409581 2.402752 1.383938 0.000000 5 H 1.087100 2.141249 3.376069 2.166088 0.000000 6 H 2.167249 3.376309 2.150943 1.086934 2.492214 7 C 2.831197 2.326377 2.992549 3.124642 3.431570 8 H 3.437403 2.511589 3.708012 3.948402 4.037556 9 C 3.177119 3.017661 2.264746 2.821193 3.943682 10 H 3.993220 3.681832 2.524252 3.488350 4.873121 11 H 3.381361 3.808625 1.088768 2.135711 4.272227 12 H 2.131752 1.089083 3.808764 3.382578 2.447019 13 C 2.889017 2.546718 1.516313 2.500905 3.973606 14 H 3.873334 3.384459 2.164648 3.401618 4.958615 15 H 3.344458 3.173504 2.124468 2.904851 4.365407 16 C 2.535004 1.514056 2.554635 2.946111 3.504974 17 H 3.366090 2.152887 3.235293 3.793256 4.272498 18 H 3.103918 2.141066 3.358469 3.634937 3.959209 19 O 3.056068 2.977662 3.782093 3.466114 3.226509 20 O 3.631913 3.911635 2.881390 3.072739 4.136383 21 C 3.748220 4.006305 3.864119 3.646333 3.933587 22 H 4.798627 4.900162 4.785960 4.714945 4.976056 23 H 3.820407 4.398075 4.220902 3.690478 3.754591 6 7 8 9 10 6 H 0.000000 7 C 3.841528 0.000000 8 H 4.781027 1.080875 0.000000 9 C 3.416510 1.383648 2.214520 0.000000 10 H 4.117960 2.209176 2.690745 1.081823 0.000000 11 H 2.466587 3.722975 4.492862 2.659703 2.654605 12 H 4.261631 2.741720 2.623027 3.769340 4.466698 13 C 3.477870 3.271380 3.560153 2.864743 2.808167 14 H 4.301387 3.547417 3.706604 2.942383 2.477777 15 H 3.774840 4.314371 4.588104 3.911782 3.835062 16 C 4.032941 2.817391 2.752171 3.115644 3.327597 17 H 4.860239 2.663848 2.227189 3.098728 3.139512 18 H 4.694264 3.858252 3.674953 4.211265 4.373587 19 O 3.874422 1.389656 2.111058 2.259499 3.258299 20 O 3.217977 2.260234 3.255298 1.397810 2.108751 21 C 3.740557 2.241782 3.157037 2.245859 3.158686 22 H 4.812200 2.848327 3.541499 2.865930 3.560156 23 H 3.497954 3.091647 4.046086 3.092215 4.046448 11 12 13 14 15 11 H 0.000000 12 H 4.885346 0.000000 13 C 2.224503 3.533561 0.000000 14 H 2.489256 4.287708 1.097269 0.000000 15 H 2.631729 4.113729 1.099079 1.749955 0.000000 16 C 3.530030 2.216611 1.554594 2.195518 2.181126 17 H 4.103143 2.538565 2.208236 2.355256 2.978064 18 H 4.296981 2.552685 2.176893 2.801640 2.291918 19 O 4.446689 3.162509 4.402976 4.816029 5.370369 20 O 2.976025 4.623042 3.950018 4.115869 4.883840 21 C 4.198588 4.426107 4.833806 5.134843 5.790185 22 H 5.029904 5.219539 5.659083 5.804035 6.670072 23 H 4.515489 4.801424 5.373475 5.819588 6.219920 16 17 18 19 20 16 C 0.000000 17 H 1.100114 0.000000 18 H 1.098912 1.745156 0.000000 19 O 3.937084 3.928822 4.903522 0.000000 20 O 4.329343 4.445151 5.402452 2.288213 0.000000 21 C 4.801495 4.855434 5.841961 1.428100 1.413562 22 H 5.595881 5.470317 6.656415 2.083083 2.067658 23 H 5.384434 5.610419 6.362300 2.061300 2.063817 21 22 23 21 C 0.000000 22 H 1.104672 0.000000 23 H 1.093466 1.807440 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 -0.864107 0.780454 1.430383 2 6 0 -1.173327 1.369791 0.218855 3 6 0 -1.032493 -1.350098 0.348437 4 6 0 -0.764956 -0.624108 1.495890 5 1 0 -0.471742 1.388241 2.241820 6 1 0 -0.278269 -1.094246 2.346496 7 6 0 0.762056 0.702065 -0.885892 8 1 0 0.463892 1.365084 -1.685763 9 6 0 0.743692 -0.681461 -0.887347 10 1 0 0.439905 -1.325506 -1.701755 11 1 0 -0.843978 -2.422420 0.346501 12 1 0 -1.090129 2.451760 0.126535 13 6 0 -2.101900 -0.853846 -0.605140 14 1 0 -2.033974 -1.371025 -1.570495 15 1 0 -3.077630 -1.136446 -0.185541 16 6 0 -2.054161 0.686982 -0.805971 17 1 0 -1.720071 0.949775 -1.820650 18 1 0 -3.073343 1.090411 -0.727743 19 8 0 1.783223 1.142887 -0.052803 20 8 0 1.805542 -1.144618 -0.105151 21 6 0 2.588358 -0.008595 0.202764 22 1 0 3.488369 0.009873 -0.437500 23 1 0 2.867875 -0.018760 1.259852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9595842 1.0006031 0.9297509 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 649.7175202811 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.020261 0.001479 0.003641 Ang= -2.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490132265 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 -0.000180368 -0.000121306 0.000328640 2 6 -0.000688865 -0.001703515 -0.001083905 3 6 0.000415303 0.000956582 -0.000433472 4 6 0.000023029 0.000341396 0.000630002 5 1 0.000084863 -0.000038837 0.000037715 6 1 -0.000043454 0.000003651 -0.000007068 7 6 0.000849852 -0.001775798 0.000409019 8 1 -0.000060825 -0.000240476 0.000029161 9 6 -0.001090438 0.000887636 0.000626138 10 1 0.000136327 -0.000147017 -0.000063126 11 1 -0.000048181 -0.000029268 -0.000121546 12 1 -0.000006080 -0.000098645 -0.000083236 13 6 -0.000938526 0.000032143 -0.001531465 14 1 -0.000345174 0.000320400 -0.000012093 15 1 -0.000100599 -0.000381479 -0.000026185 16 6 0.001261093 0.000283858 0.000985930 17 1 0.000598352 0.000465953 0.000369764 18 1 -0.000192301 -0.000122448 0.000373819 19 8 -0.001728736 0.003229118 -0.001251307 20 8 0.001964703 0.002378358 0.000259860 21 6 0.000011128 -0.004011200 0.000452646 22 1 0.000066742 -0.000817431 0.000135442 23 1 0.000012154 0.000588325 -0.000024733 ------------------------------------------------------------------- Cartesian Forces: Max 0.004011200 RMS 0.000948773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002487018 RMS 0.000411125 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00109 0.00251 0.00360 0.00491 Eigenvalues --- 0.01346 0.01447 0.01508 0.01604 0.02301 Eigenvalues --- 0.02399 0.02530 0.02843 0.03219 0.03527 Eigenvalues --- 0.03655 0.04078 0.04364 0.04657 0.05186 Eigenvalues --- 0.05190 0.05470 0.07200 0.07208 0.07504 Eigenvalues --- 0.07550 0.07941 0.08543 0.09196 0.09491 Eigenvalues --- 0.09680 0.10094 0.10662 0.10997 0.11804 Eigenvalues --- 0.11865 0.12631 0.14532 0.18477 0.18988 Eigenvalues --- 0.23216 0.25505 0.25734 0.25771 0.28629 Eigenvalues --- 0.29160 0.29887 0.30409 0.31501 0.31902 Eigenvalues --- 0.31955 0.32739 0.33958 0.35265 0.35273 Eigenvalues --- 0.35972 0.36064 0.37265 0.38793 0.39086 Eigenvalues --- 0.41478 0.41576 0.43837 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D67 1 -0.56516 -0.55770 -0.17510 0.17403 -0.15635 D63 R13 D3 D20 D56 1 0.15580 0.12355 0.12111 -0.11569 -0.11494 RFO step: Lambda0=5.908607392D-06 Lambda=-6.37104284D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04108678 RMS(Int)= 0.00103136 Iteration 2 RMS(Cart)= 0.00134000 RMS(Int)= 0.00032818 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00032818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61216 0.00073 0.00000 0.00153 0.00158 2.61374 R2 2.66372 0.00083 0.00000 0.00386 0.00403 2.66775 R3 2.05432 0.00002 0.00000 -0.00001 -0.00001 2.05431 R4 4.39622 0.00006 0.00000 -0.03001 -0.03003 4.36618 R5 2.05807 0.00010 0.00000 0.00010 0.00010 2.05817 R6 2.86115 0.00044 0.00000 0.00058 0.00052 2.86167 R7 2.61526 0.00069 0.00000 -0.00284 -0.00273 2.61253 R8 4.27975 -0.00043 0.00000 0.05659 0.05658 4.33633 R9 2.05747 -0.00002 0.00000 0.00002 0.00002 2.05749 R10 2.86542 0.00005 0.00000 -0.00394 -0.00398 2.86144 R11 2.05401 0.00002 0.00000 0.00032 0.00032 2.05433 R12 2.04256 0.00012 0.00000 0.00060 0.00060 2.04316 R13 2.61472 0.00103 0.00000 -0.00096 -0.00122 2.61350 R14 2.62607 -0.00056 0.00000 0.00400 0.00385 2.62992 R15 2.04435 0.00001 0.00000 -0.00078 -0.00078 2.04357 R16 2.64148 -0.00019 0.00000 -0.00784 -0.00782 2.63365 R17 2.07354 0.00016 0.00000 0.00080 0.00080 2.07434 R18 2.07696 -0.00020 0.00000 -0.00029 -0.00029 2.07667 R19 2.93776 0.00021 0.00000 0.00649 0.00637 2.94412 R20 2.07891 -0.00064 0.00000 -0.00221 -0.00221 2.07670 R21 2.07664 -0.00009 0.00000 -0.00084 -0.00084 2.07581 R22 2.69872 -0.00249 0.00000 -0.02104 -0.02094 2.67778 R23 2.67125 0.00246 0.00000 0.02129 0.02154 2.69278 R24 2.08753 -0.00010 0.00000 -0.00096 -0.00096 2.08657 R25 2.06635 0.00001 0.00000 0.00063 0.00063 2.06698 A1 2.07293 0.00016 0.00000 -0.00143 -0.00182 2.07111 A2 2.09046 -0.00009 0.00000 0.00318 0.00337 2.09383 A3 2.09096 -0.00005 0.00000 -0.00117 -0.00096 2.09000 A4 1.67874 -0.00021 0.00000 0.01322 0.01344 1.69219 A5 2.07233 0.00018 0.00000 0.00406 0.00409 2.07642 A6 2.13072 -0.00058 0.00000 -0.01307 -0.01374 2.11699 A7 1.75315 0.00013 0.00000 -0.00967 -0.00951 1.74363 A8 1.60392 0.00019 0.00000 0.01851 0.01826 1.62218 A9 2.02094 0.00035 0.00000 0.00048 0.00082 2.02176 A10 1.71725 -0.00014 0.00000 -0.01096 -0.01070 1.70655 A11 2.07677 0.00009 0.00000 0.00161 0.00160 2.07837 A12 2.07839 -0.00017 0.00000 0.01485 0.01412 2.09251 A13 1.72543 0.00001 0.00000 0.00354 0.00364 1.72906 A14 1.68439 0.00006 0.00000 -0.02178 -0.02196 1.66243 A15 2.03010 0.00010 0.00000 -0.00287 -0.00263 2.02747 A16 2.06075 -0.00001 0.00000 0.00639 0.00604 2.06679 A17 2.09308 0.00000 0.00000 -0.00291 -0.00272 2.09036 A18 2.10425 -0.00001 0.00000 -0.00446 -0.00430 2.09995 A19 1.51664 0.00001 0.00000 0.01478 0.01496 1.53160 A20 1.85090 0.00003 0.00000 0.01513 0.01457 1.86547 A21 1.80863 0.00032 0.00000 -0.00413 -0.00378 1.80485 A22 2.22549 0.00016 0.00000 -0.00059 -0.00090 2.22459 A23 2.03953 0.00018 0.00000 -0.00778 -0.00771 2.03182 A24 1.90453 -0.00048 0.00000 -0.00553 -0.00569 1.89884 A25 1.88078 0.00021 0.00000 -0.00969 -0.01034 1.87044 A26 1.58558 -0.00015 0.00000 -0.02874 -0.02851 1.55707 A27 1.76461 -0.00020 0.00000 0.00586 0.00641 1.77103 A28 2.21405 -0.00026 0.00000 0.00435 0.00390 2.21794 A29 1.89721 0.00022 0.00000 0.00883 0.00866 1.90586 A30 2.02341 0.00012 0.00000 0.00704 0.00692 2.03033 A31 1.93409 -0.00010 0.00000 -0.00531 -0.00463 1.92946 A32 1.87746 -0.00018 0.00000 0.00059 0.00104 1.87849 A33 1.96488 0.00024 0.00000 0.00560 0.00375 1.96863 A34 1.84382 0.00014 0.00000 -0.00243 -0.00271 1.84110 A35 1.93008 0.00023 0.00000 0.00447 0.00491 1.93499 A36 1.90861 -0.00035 0.00000 -0.00358 -0.00291 1.90570 A37 1.95779 0.00038 0.00000 0.01064 0.00886 1.96666 A38 1.91761 0.00007 0.00000 0.00076 0.00126 1.91887 A39 1.90267 -0.00020 0.00000 -0.00896 -0.00836 1.89431 A40 1.94469 -0.00061 0.00000 -0.00720 -0.00673 1.93796 A41 1.90307 0.00028 0.00000 0.00252 0.00314 1.90621 A42 1.83342 0.00007 0.00000 0.00147 0.00119 1.83461 A43 1.83982 0.00107 0.00000 0.01432 0.01368 1.85350 A44 1.85073 -0.00083 0.00000 -0.00536 -0.00572 1.84501 A45 1.87213 0.00009 0.00000 0.00168 0.00152 1.87366 A46 1.91998 -0.00078 0.00000 -0.00542 -0.00532 1.91465 A47 1.90140 0.00053 0.00000 0.01550 0.01550 1.91690 A48 1.91598 0.00065 0.00000 0.00346 0.00350 1.91948 A49 1.92269 -0.00049 0.00000 -0.01482 -0.01478 1.90791 A50 1.93072 0.00000 0.00000 -0.00033 -0.00034 1.93038 D1 -1.12684 0.00001 0.00000 -0.01181 -0.01154 -1.13838 D2 -2.96837 -0.00006 0.00000 -0.00948 -0.00961 -2.97798 D3 0.55141 0.00000 0.00000 0.01646 0.01612 0.56753 D4 1.75866 0.00009 0.00000 -0.00942 -0.00911 1.74956 D5 -0.08287 0.00002 0.00000 -0.00710 -0.00717 -0.09004 D6 -2.84627 0.00008 0.00000 0.01885 0.01855 -2.82772 D7 -0.04130 0.00013 0.00000 0.01731 0.01732 -0.02399 D8 2.86284 0.00004 0.00000 0.01217 0.01225 2.87509 D9 -2.92673 0.00006 0.00000 0.01427 0.01424 -2.91250 D10 -0.02259 -0.00004 0.00000 0.00914 0.00917 -0.01342 D11 -2.96722 -0.00008 0.00000 -0.03642 -0.03642 -3.00364 D12 1.07777 -0.00026 0.00000 -0.04297 -0.04311 1.03466 D13 -0.92699 0.00013 0.00000 -0.04108 -0.04095 -0.96794 D14 -0.85924 0.00008 0.00000 -0.03077 -0.03070 -0.88994 D15 -3.09744 -0.00010 0.00000 -0.03732 -0.03739 -3.13483 D16 1.18099 0.00029 0.00000 -0.03543 -0.03524 1.14576 D17 1.17696 0.00050 0.00000 -0.02741 -0.02712 1.14985 D18 -1.06123 0.00032 0.00000 -0.03395 -0.03381 -1.09504 D19 -3.06599 0.00071 0.00000 -0.03207 -0.03165 -3.09764 D20 -0.37753 -0.00045 0.00000 -0.08473 -0.08470 -0.46222 D21 -2.55079 0.00002 0.00000 -0.08360 -0.08329 -2.63408 D22 1.73197 0.00001 0.00000 -0.08079 -0.08076 1.65121 D23 1.34181 -0.00066 0.00000 -0.05888 -0.05920 1.28261 D24 -0.83145 -0.00019 0.00000 -0.05775 -0.05779 -0.88924 D25 -2.83188 -0.00019 0.00000 -0.05494 -0.05526 -2.88714 D26 3.13189 -0.00036 0.00000 -0.06033 -0.06052 3.07137 D27 0.95863 0.00011 0.00000 -0.05920 -0.05912 0.89951 D28 -1.04180 0.00010 0.00000 -0.05639 -0.05658 -1.09839 D29 1.17933 -0.00007 0.00000 -0.01467 -0.01480 1.16453 D30 -1.72323 0.00002 0.00000 -0.00973 -0.00994 -1.73317 D31 3.01285 -0.00012 0.00000 -0.01672 -0.01658 2.99627 D32 0.11029 -0.00002 0.00000 -0.01178 -0.01173 0.09857 D33 -0.60626 -0.00002 0.00000 0.01350 0.01388 -0.59238 D34 2.77437 0.00008 0.00000 0.01844 0.01874 2.79310 D35 -0.91770 -0.00017 0.00000 -0.03947 -0.03928 -0.95698 D36 3.10717 0.00012 0.00000 -0.02921 -0.02926 3.07791 D37 1.07115 0.00006 0.00000 -0.03057 -0.03062 1.04054 D38 -3.03396 -0.00023 0.00000 -0.03913 -0.03901 -3.07297 D39 0.99091 0.00006 0.00000 -0.02886 -0.02899 0.96192 D40 -1.04511 -0.00001 0.00000 -0.03022 -0.03035 -1.07545 D41 1.18985 -0.00036 0.00000 -0.03175 -0.03191 1.15794 D42 -1.06847 -0.00007 0.00000 -0.02148 -0.02189 -1.09036 D43 -3.10448 -0.00013 0.00000 -0.02284 -0.02325 -3.12773 D44 2.89416 0.00004 0.00000 -0.07902 -0.07923 2.81494 D45 -1.38151 0.00006 0.00000 -0.08438 -0.08431 -1.46581 D46 0.72236 -0.00036 0.00000 -0.08501 -0.08494 0.63743 D47 1.08973 0.00021 0.00000 -0.05685 -0.05674 1.03299 D48 3.09724 0.00023 0.00000 -0.06221 -0.06182 3.03543 D49 -1.08207 -0.00019 0.00000 -0.06284 -0.06245 -1.14452 D50 -0.71249 0.00014 0.00000 -0.04856 -0.04866 -0.76115 D51 1.29503 0.00015 0.00000 -0.05392 -0.05374 1.24129 D52 -2.88429 -0.00026 0.00000 -0.05455 -0.05437 -2.93866 D53 -0.09404 0.00016 0.00000 0.04824 0.04826 -0.04579 D54 1.73927 0.00000 0.00000 0.00315 0.00291 1.74218 D55 -1.99263 0.00020 0.00000 0.04203 0.04186 -1.95077 D56 -1.81522 0.00005 0.00000 0.01650 0.01668 -1.79854 D57 0.01809 -0.00011 0.00000 -0.02860 -0.02867 -0.01058 D58 2.56938 0.00009 0.00000 0.01028 0.01028 2.57966 D59 1.84416 0.00033 0.00000 0.04835 0.04839 1.89255 D60 -2.60571 0.00017 0.00000 0.00326 0.00304 -2.60267 D61 -0.05442 0.00038 0.00000 0.04214 0.04199 -0.01243 D62 2.20197 -0.00015 0.00000 -0.03709 -0.03761 2.16435 D63 -2.45006 0.00008 0.00000 -0.02432 -0.02446 -2.47452 D64 0.23583 -0.00015 0.00000 -0.05002 -0.05001 0.18582 D65 -2.12900 -0.00019 0.00000 -0.00705 -0.00676 -2.13576 D66 -0.15253 0.00002 0.00000 -0.01203 -0.01224 -0.16477 D67 2.47095 0.00005 0.00000 0.02095 0.02077 2.49172 D68 -0.22615 0.00055 0.00000 0.11026 0.11048 -0.11566 D69 1.93204 0.00046 0.00000 0.11375 0.11363 2.04567 D70 -2.33541 0.00036 0.00000 0.11294 0.11311 -2.22230 D71 -2.40015 0.00033 0.00000 0.10966 0.11000 -2.29015 D72 -0.24197 0.00024 0.00000 0.11315 0.11315 -0.12882 D73 1.77377 0.00014 0.00000 0.11235 0.11263 1.88640 D74 1.85972 0.00023 0.00000 0.11216 0.11220 1.97193 D75 -2.26528 0.00015 0.00000 0.11564 0.11535 -2.14992 D76 -0.24954 0.00004 0.00000 0.11484 0.11483 -0.13471 D77 -0.32854 0.00009 0.00000 0.04209 0.04209 -0.28645 D78 1.75464 0.00049 0.00000 0.04421 0.04421 1.79885 D79 -2.40945 0.00034 0.00000 0.05028 0.05033 -2.35911 D80 0.29700 -0.00012 0.00000 -0.01935 -0.01922 0.27778 D81 -1.78874 0.00039 0.00000 -0.01577 -0.01568 -1.80442 D82 2.36417 0.00029 0.00000 -0.00795 -0.00793 2.35624 Item Value Threshold Converged? Maximum Force 0.002487 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.201747 0.001800 NO RMS Displacement 0.041061 0.001200 NO Predicted change in Energy=-3.937284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803716 -0.706412 1.533235 2 6 0 1.131411 -1.367660 0.363440 3 6 0 1.083315 1.365202 0.353356 4 6 0 0.764058 0.704722 1.525161 5 1 0 0.357729 -1.253841 2.359790 6 1 0 0.276848 1.235660 2.339119 7 6 0 -0.721458 -0.717307 -0.854039 8 1 0 -0.400713 -1.401560 -1.627281 9 6 0 -0.709467 0.665004 -0.896146 10 1 0 -0.367225 1.289570 -1.709925 11 1 0 0.925496 2.440744 0.292218 12 1 0 1.014692 -2.449596 0.318591 13 6 0 2.132280 0.790409 -0.575141 14 1 0 2.037005 1.223506 -1.579273 15 1 0 3.115795 1.114941 -0.207700 16 6 0 2.096551 -0.765941 -0.636380 17 1 0 1.853079 -1.115385 -1.649437 18 1 0 3.101640 -1.159015 -0.431628 19 8 0 -1.789024 -1.132589 -0.063692 20 8 0 -1.777686 1.155590 -0.147448 21 6 0 -2.577474 0.020714 0.173338 22 1 0 -3.474366 -0.002812 -0.470256 23 1 0 -2.862003 0.065236 1.228545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383132 0.000000 3 C 2.400391 2.733304 0.000000 4 C 1.411715 2.404020 1.382493 0.000000 5 H 1.087095 2.144050 3.378112 2.167413 0.000000 6 H 2.167644 3.377996 2.147190 1.087104 2.490900 7 C 2.832904 2.310484 3.008629 3.144760 3.432376 8 H 3.452932 2.512274 3.712174 3.966233 4.061255 9 C 3.173703 3.017799 2.294689 2.834710 3.927084 10 H 3.984110 3.688580 2.523274 3.476727 4.853563 11 H 3.385195 3.814632 1.088777 2.135412 4.271671 12 H 2.135078 1.089137 3.815573 3.386495 2.455182 13 C 2.907027 2.557330 1.514206 2.508115 3.992719 14 H 3.864361 3.362792 2.159781 3.395149 4.947062 15 H 3.419633 3.229132 2.123297 2.949874 4.450849 16 C 2.526300 1.514332 2.558904 2.934390 3.498368 17 H 3.376067 2.153166 3.279791 3.817962 4.281255 18 H 3.057122 2.134823 3.325884 3.573070 3.915361 19 O 3.074752 2.960851 3.829259 3.523974 3.239833 20 O 3.599358 3.884667 2.912055 3.075933 4.080637 21 C 3.716245 3.964789 3.904027 3.668941 3.875626 22 H 4.776087 4.875555 4.829312 4.737777 4.925361 23 H 3.758426 4.330005 4.245162 3.693946 3.658736 6 7 8 9 10 6 H 0.000000 7 C 3.873881 0.000000 8 H 4.811065 1.081195 0.000000 9 C 3.430073 1.383004 2.213724 0.000000 10 H 4.100304 2.210335 2.692607 1.081411 0.000000 11 H 2.462271 3.741611 4.495176 2.690458 2.646678 12 H 4.267090 2.718474 2.624533 3.761521 4.472799 13 C 3.483359 3.239570 3.511094 2.862568 2.790057 14 H 4.295590 3.449904 3.582700 2.884735 2.408683 15 H 3.815820 4.301093 4.551244 3.912676 3.797184 16 C 4.021357 2.826820 2.760838 3.160509 3.383462 17 H 4.890859 2.723851 2.271996 3.209965 3.273716 18 H 4.625036 3.871642 3.708759 4.250572 4.434257 19 O 3.955999 1.391692 2.108214 2.256051 3.255527 20 O 3.226536 2.263324 3.259598 1.393669 2.109191 21 C 3.783365 2.246103 3.162813 2.246855 3.168892 22 H 4.847474 2.869894 3.569670 2.876113 3.586273 23 H 3.529256 3.087306 4.045390 3.083414 4.044443 11 12 13 14 15 11 H 0.000000 12 H 4.891224 0.000000 13 C 2.220866 3.541947 0.000000 14 H 2.493912 4.258953 1.097693 0.000000 15 H 2.608655 4.171036 1.098925 1.748367 0.000000 16 C 3.537865 2.217449 1.557964 2.202383 2.181821 17 H 4.156500 2.521140 2.205474 2.347160 2.940649 18 H 4.268234 2.565887 2.181859 2.850779 2.284999 19 O 4.501556 3.121133 4.397287 4.742011 5.397165 20 O 3.025247 4.583877 3.950204 4.075120 4.894021 21 C 4.259281 4.362017 4.830573 5.080529 5.809978 22 H 5.090296 5.173072 5.663451 5.754040 6.689434 23 H 4.567811 4.709687 5.359293 5.764174 6.236886 16 17 18 19 20 16 C 0.000000 17 H 1.098943 0.000000 18 H 1.098470 1.744669 0.000000 19 O 3.944629 3.972380 4.904557 0.000000 20 O 4.352131 4.538254 5.407955 2.289740 0.000000 21 C 4.808428 4.923722 5.831817 1.417020 1.424959 22 H 5.625395 5.568658 6.676987 2.069315 2.079621 23 H 5.362467 5.648773 6.310309 2.062993 2.063485 21 22 23 21 C 0.000000 22 H 1.104166 0.000000 23 H 1.093800 1.807081 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 -0.839468 0.734904 1.455279 2 6 0 -1.133171 1.370421 0.262421 3 6 0 -1.074514 -1.361829 0.310578 4 6 0 -0.794275 -0.675908 1.477739 5 1 0 -0.421419 1.301232 2.283701 6 1 0 -0.330578 -1.187785 2.317240 7 6 0 0.759034 0.703242 -0.883340 8 1 0 0.459880 1.369973 -1.680183 9 6 0 0.753552 -0.679684 -0.897086 10 1 0 0.439089 -1.322411 -1.707928 11 1 0 -0.910832 -2.437699 0.276701 12 1 0 -1.019184 2.451704 0.198752 13 6 0 -2.096300 -0.810941 -0.661686 14 1 0 -1.968270 -1.264245 -1.653177 15 1 0 -3.089522 -1.132146 -0.318213 16 6 0 -2.064537 0.743955 -0.754092 17 1 0 -1.791046 1.073486 -1.766163 18 1 0 -3.076969 1.136745 -0.588763 19 8 0 1.799980 1.139439 -0.069112 20 8 0 1.799847 -1.150009 -0.105649 21 6 0 2.585020 -0.005246 0.216112 22 1 0 3.501366 0.008940 -0.399754 23 1 0 2.836817 -0.026728 1.280319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520100 0.9985515 0.9273400 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 649.0587398445 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.014235 0.000407 0.004183 Ang= -1.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490453799 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 0.000042745 -0.000133732 -0.000401934 2 6 -0.000220643 0.000116756 0.000354389 3 6 0.000207870 0.000320111 0.000174749 4 6 -0.000161142 -0.000158595 0.000276734 5 1 -0.000006393 -0.000029864 0.000001049 6 1 -0.000032951 -0.000027854 -0.000019059 7 6 -0.001304438 0.000462497 -0.000251389 8 1 0.000058244 0.000081402 -0.000000756 9 6 0.000595575 0.000575643 0.000002330 10 1 -0.000020039 0.000062435 0.000020127 11 1 -0.000016084 -0.000001626 0.000015040 12 1 -0.000020115 0.000067834 0.000038687 13 6 0.000063135 -0.000592249 -0.000312235 14 1 -0.000236808 -0.000019324 -0.000058678 15 1 0.000085624 -0.000149711 -0.000183114 16 6 0.000306329 0.000459612 -0.000089922 17 1 0.000194466 0.000036469 -0.000020825 18 1 0.000097366 0.000086197 0.000302832 19 8 0.001430308 -0.001953277 0.000690092 20 8 -0.001011465 -0.002279067 -0.000189774 21 6 0.000163748 0.002841480 -0.000311288 22 1 -0.000177758 0.000654948 0.000020847 23 1 -0.000037575 -0.000420086 -0.000057899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002841480 RMS 0.000611839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001809230 RMS 0.000262037 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 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00044 0.00265 0.00363 0.00493 Eigenvalues --- 0.01346 0.01447 0.01507 0.01604 0.02302 Eigenvalues --- 0.02407 0.02530 0.02839 0.03219 0.03535 Eigenvalues --- 0.03666 0.04080 0.04363 0.04661 0.05188 Eigenvalues --- 0.05196 0.05474 0.07198 0.07212 0.07504 Eigenvalues --- 0.07549 0.07942 0.08544 0.09208 0.09512 Eigenvalues --- 0.09734 0.10103 0.10664 0.11022 0.11808 Eigenvalues --- 0.11867 0.12655 0.14558 0.18583 0.19001 Eigenvalues --- 0.23337 0.25517 0.25800 0.25862 0.28656 Eigenvalues --- 0.29267 0.29892 0.30412 0.31508 0.31906 Eigenvalues --- 0.31985 0.32739 0.33960 0.35265 0.35273 Eigenvalues --- 0.35973 0.36065 0.37312 0.38793 0.39093 Eigenvalues --- 0.41521 0.41615 0.43846 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56689 0.55625 0.17561 -0.17423 -0.15574 D67 R13 D3 D33 D56 1 0.15487 -0.12381 -0.12010 0.11512 0.11426 RFO step: Lambda0=1.233172162D-06 Lambda=-3.79255147D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04753320 RMS(Int)= 0.00153537 Iteration 2 RMS(Cart)= 0.00188912 RMS(Int)= 0.00040908 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00040908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61374 -0.00040 0.00000 -0.00299 -0.00299 2.61076 R2 2.66775 -0.00011 0.00000 -0.00002 -0.00004 2.66772 R3 2.05431 0.00002 0.00000 0.00001 0.00001 2.05432 R4 4.36618 0.00025 0.00000 0.00307 0.00303 4.36921 R5 2.05817 -0.00007 0.00000 -0.00050 -0.00050 2.05767 R6 2.86167 0.00031 0.00000 -0.00089 -0.00084 2.86083 R7 2.61253 0.00023 0.00000 0.00153 0.00151 2.61404 R8 4.33633 0.00005 0.00000 -0.00410 -0.00413 4.33221 R9 2.05749 0.00000 0.00000 0.00047 0.00047 2.05796 R10 2.86144 0.00035 0.00000 0.00105 0.00110 2.86253 R11 2.05433 -0.00001 0.00000 -0.00007 -0.00007 2.05425 R12 2.04316 -0.00003 0.00000 0.00014 0.00014 2.04331 R13 2.61350 -0.00004 0.00000 -0.00044 -0.00075 2.61275 R14 2.62992 0.00005 0.00000 -0.00207 -0.00215 2.62777 R15 2.04357 0.00002 0.00000 0.00034 0.00034 2.04391 R16 2.63365 -0.00035 0.00000 0.00144 0.00139 2.63505 R17 2.07434 0.00007 0.00000 0.00132 0.00132 2.07566 R18 2.07667 -0.00003 0.00000 -0.00070 -0.00070 2.07597 R19 2.94412 -0.00054 0.00000 0.00200 0.00213 2.94626 R20 2.07670 -0.00004 0.00000 -0.00127 -0.00127 2.07543 R21 2.07581 0.00012 0.00000 0.00078 0.00078 2.07658 R22 2.67778 0.00173 0.00000 0.01794 0.01808 2.69586 R23 2.69278 -0.00181 0.00000 -0.01999 -0.01981 2.67297 R24 2.08657 0.00012 0.00000 0.00132 0.00132 2.08789 R25 2.06698 -0.00006 0.00000 -0.00068 -0.00068 2.06630 A1 2.07111 0.00009 0.00000 -0.00135 -0.00184 2.06928 A2 2.09383 -0.00007 0.00000 0.00298 0.00321 2.09704 A3 2.09000 -0.00001 0.00000 -0.00034 -0.00008 2.08992 A4 1.69219 -0.00008 0.00000 0.00278 0.00320 1.69539 A5 2.07642 -0.00005 0.00000 0.00148 0.00147 2.07790 A6 2.11699 0.00003 0.00000 -0.00962 -0.01040 2.10659 A7 1.74363 -0.00002 0.00000 -0.00924 -0.00917 1.73446 A8 1.62218 0.00016 0.00000 0.02291 0.02247 1.64465 A9 2.02176 0.00000 0.00000 0.00156 0.00220 2.02396 A10 1.70655 -0.00011 0.00000 -0.00166 -0.00121 1.70534 A11 2.07837 -0.00002 0.00000 -0.00236 -0.00237 2.07601 A12 2.09251 -0.00002 0.00000 0.01556 0.01484 2.10735 A13 1.72906 -0.00001 0.00000 0.00679 0.00680 1.73587 A14 1.66243 0.00006 0.00000 -0.02128 -0.02171 1.64072 A15 2.02747 0.00006 0.00000 -0.00615 -0.00555 2.02192 A16 2.06679 -0.00010 0.00000 0.00155 0.00104 2.06783 A17 2.09036 0.00003 0.00000 0.00029 0.00056 2.09092 A18 2.09995 0.00006 0.00000 -0.00362 -0.00339 2.09656 A19 1.53160 0.00008 0.00000 0.00677 0.00700 1.53859 A20 1.86547 -0.00014 0.00000 -0.00205 -0.00253 1.86294 A21 1.80485 -0.00022 0.00000 -0.02518 -0.02491 1.77994 A22 2.22459 -0.00014 0.00000 -0.00219 -0.00250 2.22209 A23 2.03182 -0.00004 0.00000 0.00424 0.00432 2.03614 A24 1.89884 0.00030 0.00000 0.00730 0.00740 1.90624 A25 1.87044 0.00007 0.00000 0.00345 0.00295 1.87339 A26 1.55707 -0.00003 0.00000 -0.00817 -0.00794 1.54913 A27 1.77103 0.00010 0.00000 0.01982 0.02022 1.79124 A28 2.21794 0.00011 0.00000 0.00152 0.00126 2.21920 A29 1.90586 -0.00029 0.00000 -0.00885 -0.00872 1.89714 A30 2.03033 0.00012 0.00000 0.00078 0.00080 2.03114 A31 1.92946 0.00000 0.00000 -0.00942 -0.00866 1.92080 A32 1.87849 0.00009 0.00000 0.00843 0.00915 1.88765 A33 1.96863 -0.00001 0.00000 0.00146 -0.00094 1.96769 A34 1.84110 0.00003 0.00000 -0.00344 -0.00379 1.83732 A35 1.93499 0.00004 0.00000 0.00144 0.00213 1.93712 A36 1.90570 -0.00015 0.00000 0.00159 0.00228 1.90798 A37 1.96666 0.00005 0.00000 0.00480 0.00241 1.96907 A38 1.91887 0.00002 0.00000 0.00386 0.00465 1.92352 A39 1.89431 0.00001 0.00000 -0.01033 -0.00965 1.88466 A40 1.93796 -0.00008 0.00000 -0.00103 -0.00037 1.93759 A41 1.90621 -0.00004 0.00000 -0.00068 0.00006 1.90627 A42 1.83461 0.00005 0.00000 0.00292 0.00257 1.83717 A43 1.85350 -0.00075 0.00000 -0.01261 -0.01293 1.84057 A44 1.84501 0.00073 0.00000 0.00637 0.00601 1.85102 A45 1.87366 -0.00002 0.00000 -0.00166 -0.00173 1.87193 A46 1.91465 0.00066 0.00000 0.00724 0.00732 1.92198 A47 1.91690 -0.00039 0.00000 -0.01325 -0.01328 1.90363 A48 1.91948 -0.00048 0.00000 -0.00280 -0.00279 1.91669 A49 1.90791 0.00033 0.00000 0.01208 0.01209 1.92000 A50 1.93038 -0.00010 0.00000 -0.00163 -0.00163 1.92875 D1 -1.13838 -0.00015 0.00000 -0.01517 -0.01503 -1.15342 D2 -2.97798 -0.00006 0.00000 -0.00640 -0.00659 -2.98457 D3 0.56753 0.00000 0.00000 0.01183 0.01139 0.57892 D4 1.74956 -0.00009 0.00000 -0.00951 -0.00926 1.74030 D5 -0.09004 0.00000 0.00000 -0.00074 -0.00082 -0.09085 D6 -2.82772 0.00006 0.00000 0.01749 0.01717 -2.81055 D7 -0.02399 0.00003 0.00000 0.03116 0.03117 0.00718 D8 2.87509 0.00003 0.00000 0.02256 0.02266 2.89775 D9 -2.91250 -0.00001 0.00000 0.02501 0.02493 -2.88757 D10 -0.01342 -0.00002 0.00000 0.01642 0.01641 0.00300 D11 -3.00364 0.00002 0.00000 -0.03281 -0.03290 -3.03655 D12 1.03466 0.00016 0.00000 -0.03250 -0.03226 1.00240 D13 -0.96794 -0.00002 0.00000 -0.02867 -0.02866 -0.99660 D14 -0.88994 -0.00006 0.00000 -0.03278 -0.03276 -0.92270 D15 -3.13483 0.00009 0.00000 -0.03248 -0.03211 3.11625 D16 1.14576 -0.00010 0.00000 -0.02864 -0.02852 1.11724 D17 1.14985 -0.00003 0.00000 -0.02744 -0.02694 1.12291 D18 -1.09504 0.00011 0.00000 -0.02714 -0.02629 -1.12133 D19 -3.09764 -0.00007 0.00000 -0.02331 -0.02270 -3.12033 D20 -0.46222 -0.00010 0.00000 -0.09521 -0.09521 -0.55743 D21 -2.63408 -0.00005 0.00000 -0.10027 -0.10004 -2.73412 D22 1.65121 -0.00012 0.00000 -0.10011 -0.10023 1.55098 D23 1.28261 -0.00009 0.00000 -0.07910 -0.07926 1.20335 D24 -0.88924 -0.00003 0.00000 -0.08416 -0.08409 -0.97334 D25 -2.88714 -0.00010 0.00000 -0.08400 -0.08428 -2.97142 D26 3.07137 -0.00003 0.00000 -0.07759 -0.07771 2.99365 D27 0.89951 0.00002 0.00000 -0.08266 -0.08254 0.81697 D28 -1.09839 -0.00005 0.00000 -0.08249 -0.08272 -1.18111 D29 1.16453 0.00005 0.00000 -0.01478 -0.01492 1.14962 D30 -1.73317 0.00006 0.00000 -0.00670 -0.00695 -1.74011 D31 2.99627 -0.00004 0.00000 -0.00846 -0.00831 2.98796 D32 0.09857 -0.00003 0.00000 -0.00039 -0.00034 0.09823 D33 -0.59238 0.00005 0.00000 0.00749 0.00794 -0.58444 D34 2.79310 0.00006 0.00000 0.01557 0.01591 2.80901 D35 -0.95698 0.00005 0.00000 -0.03267 -0.03290 -0.98988 D36 3.07791 -0.00007 0.00000 -0.03194 -0.03187 3.04604 D37 1.04054 -0.00019 0.00000 -0.03266 -0.03264 1.00790 D38 -3.07297 0.00010 0.00000 -0.03149 -0.03185 -3.10482 D39 0.96192 -0.00002 0.00000 -0.03077 -0.03082 0.93110 D40 -1.07545 -0.00014 0.00000 -0.03149 -0.03159 -1.10704 D41 1.15794 0.00003 0.00000 -0.02158 -0.02244 1.13549 D42 -1.09036 -0.00009 0.00000 -0.02086 -0.02141 -1.11177 D43 -3.12773 -0.00022 0.00000 -0.02157 -0.02218 3.13327 D44 2.81494 -0.00011 0.00000 -0.09695 -0.09723 2.71771 D45 -1.46581 -0.00002 0.00000 -0.10125 -0.10119 -1.56701 D46 0.63743 -0.00015 0.00000 -0.09267 -0.09270 0.54473 D47 1.03299 -0.00001 0.00000 -0.08546 -0.08551 0.94748 D48 3.03543 0.00008 0.00000 -0.08975 -0.08947 2.94595 D49 -1.14452 -0.00005 0.00000 -0.08118 -0.08098 -1.22550 D50 -0.76115 -0.00004 0.00000 -0.08072 -0.08087 -0.84202 D51 1.24129 0.00005 0.00000 -0.08502 -0.08483 1.15645 D52 -2.93866 -0.00008 0.00000 -0.07644 -0.07634 -3.01500 D53 -0.04579 -0.00005 0.00000 0.03950 0.03949 -0.00629 D54 1.74218 0.00003 0.00000 0.03217 0.03191 1.77409 D55 -1.95077 -0.00007 0.00000 0.01904 0.01879 -1.93199 D56 -1.79854 0.00002 0.00000 0.03315 0.03338 -1.76517 D57 -0.01058 0.00009 0.00000 0.02582 0.02580 0.01522 D58 2.57966 -0.00001 0.00000 0.01268 0.01267 2.59233 D59 1.89255 -0.00023 0.00000 0.01286 0.01297 1.90552 D60 -2.60267 -0.00015 0.00000 0.00554 0.00539 -2.59728 D61 -0.01243 -0.00025 0.00000 -0.00760 -0.00773 -0.02017 D62 2.16435 -0.00003 0.00000 0.00997 0.00957 2.17392 D63 -2.47452 -0.00006 0.00000 0.00594 0.00585 -2.46867 D64 0.18582 0.00010 0.00000 0.02126 0.02124 0.20706 D65 -2.13576 -0.00004 0.00000 -0.02240 -0.02210 -2.15786 D66 -0.16477 -0.00001 0.00000 -0.01259 -0.01270 -0.17746 D67 2.49172 -0.00009 0.00000 -0.02345 -0.02363 2.46809 D68 -0.11566 0.00014 0.00000 0.12555 0.12550 0.00983 D69 2.04567 0.00013 0.00000 0.13341 0.13315 2.17881 D70 -2.22230 0.00012 0.00000 0.13596 0.13609 -2.08621 D71 -2.29015 0.00011 0.00000 0.13577 0.13598 -2.15417 D72 -0.12882 0.00011 0.00000 0.14363 0.14363 0.01481 D73 1.88640 0.00010 0.00000 0.14619 0.14657 2.03296 D74 1.97193 0.00014 0.00000 0.13818 0.13800 2.10993 D75 -2.14992 0.00013 0.00000 0.14604 0.14565 -2.00427 D76 -0.13471 0.00013 0.00000 0.14860 0.14859 0.01388 D77 -0.28645 -0.00008 0.00000 -0.02853 -0.02853 -0.31498 D78 1.79885 -0.00030 0.00000 -0.02881 -0.02879 1.77006 D79 -2.35911 -0.00025 0.00000 -0.03470 -0.03467 -2.39378 D80 0.27778 0.00010 0.00000 0.02630 0.02643 0.30422 D81 -1.80442 -0.00041 0.00000 0.02014 0.02022 -1.78421 D82 2.35624 -0.00019 0.00000 0.01618 0.01622 2.37246 Item Value Threshold Converged? Maximum Force 0.001809 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.244223 0.001800 NO RMS Displacement 0.047514 0.001200 NO Predicted change in Energy=-2.558722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789622 -0.710323 1.531211 2 6 0 1.114011 -1.369373 0.361122 3 6 0 1.103861 1.362410 0.359171 4 6 0 0.788387 0.701371 1.532628 5 1 0 0.323583 -1.250887 2.351201 6 1 0 0.324143 1.240400 2.354598 7 6 0 -0.721761 -0.690296 -0.869548 8 1 0 -0.390330 -1.347823 -1.661355 9 6 0 -0.712161 0.692279 -0.869065 10 1 0 -0.382919 1.343476 -1.667424 11 1 0 0.965798 2.441462 0.308584 12 1 0 0.975503 -2.447986 0.305876 13 6 0 2.109491 0.779037 -0.611894 14 1 0 1.925170 1.166429 -1.623039 15 1 0 3.106089 1.150536 -0.336937 16 6 0 2.120043 -0.780003 -0.604486 17 1 0 1.956062 -1.179790 -1.614178 18 1 0 3.118502 -1.133637 -0.311980 19 8 0 -1.777881 -1.140998 -0.085250 20 8 0 -1.783917 1.146487 -0.101339 21 6 0 -2.581904 0.009987 0.167587 22 1 0 -3.466652 0.008403 -0.494182 23 1 0 -2.888540 0.008020 1.217147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381552 0.000000 3 C 2.401801 2.731803 0.000000 4 C 1.411695 2.401341 1.383292 0.000000 5 H 1.087099 2.144582 3.377327 2.167353 0.000000 6 H 2.167938 3.377685 2.145827 1.087065 2.491289 7 C 2.836957 2.312088 3.009360 3.160337 3.432234 8 H 3.462828 2.520698 3.696011 3.973675 4.076724 9 C 3.159742 3.016401 2.292505 2.831935 3.901124 10 H 3.977966 3.703424 2.513556 3.467649 4.835205 11 H 3.385204 3.814079 1.089025 2.134871 4.268274 12 H 2.134355 1.088871 3.812929 3.385023 2.457926 13 C 2.924577 2.559962 1.514788 2.519984 4.011233 14 H 3.842000 3.320416 2.154556 3.386264 4.919663 15 H 3.509814 3.287188 2.130346 3.011439 4.553599 16 C 2.517158 1.513888 2.559530 2.921478 3.490715 17 H 3.387396 2.155643 3.329134 3.847676 4.288854 18 H 3.000039 2.127586 3.277114 3.492745 3.862364 19 O 3.064392 2.935036 3.843046 3.549308 3.219397 20 O 3.568763 3.865412 2.932227 3.079728 4.025409 21 C 3.707492 3.949668 3.930727 3.701379 3.847054 22 H 4.768087 4.859248 4.842638 4.763772 4.903866 23 H 3.760788 4.318611 4.302297 3.755004 3.631619 6 7 8 9 10 6 H 0.000000 7 C 3.900848 0.000000 8 H 4.830864 1.081271 0.000000 9 C 3.430214 1.382608 2.212083 0.000000 10 H 4.085000 2.210802 2.691315 1.081589 0.000000 11 H 2.457732 3.747500 4.480895 2.694819 2.632341 12 H 4.269159 2.711420 2.635499 3.753659 4.484908 13 C 3.492907 3.200205 3.445867 2.834675 2.764930 14 H 4.288397 3.319852 3.418255 2.783668 2.315294 15 H 3.871906 4.280744 4.496757 3.882293 3.739064 16 C 4.007925 2.855548 2.782330 3.202967 3.450190 17 H 4.926627 2.822200 2.352873 3.343538 3.441007 18 H 4.533777 3.905772 3.765447 4.279988 4.498140 19 O 4.005299 1.390555 2.110019 2.260758 3.259111 20 O 3.237958 2.256566 3.255352 1.394406 2.110503 21 C 3.839537 2.241913 3.160961 2.244127 3.159271 22 H 4.899337 2.857185 3.558848 2.862768 3.559260 23 H 3.624071 3.088182 4.045385 3.091458 4.047509 11 12 13 14 15 11 H 0.000000 12 H 4.889458 0.000000 13 C 2.217876 3.541455 0.000000 14 H 2.505448 4.205541 1.098390 0.000000 15 H 2.581479 4.231071 1.098554 1.746105 0.000000 16 C 3.541725 2.218310 1.559093 2.205453 2.184228 17 H 4.217950 2.501284 2.205700 2.346439 2.895570 18 H 4.219073 2.588765 2.183203 2.904001 2.284343 19 O 4.529559 3.072835 4.367556 4.626186 5.400707 20 O 3.066909 4.549776 3.943896 4.009151 4.895680 21 C 4.303271 4.326187 4.817490 4.985720 5.823114 22 H 5.119651 5.138743 5.630373 5.629128 6.673090 23 H 4.647908 4.668319 5.377747 5.707921 6.297309 16 17 18 19 20 16 C 0.000000 17 H 1.098269 0.000000 18 H 1.098881 1.746172 0.000000 19 O 3.948890 4.035028 4.901635 0.000000 20 O 4.382400 4.657004 5.410828 2.287550 0.000000 21 C 4.829957 5.018305 5.833737 1.426586 1.414474 22 H 5.643130 5.663216 6.685934 2.083338 2.069096 23 H 5.387507 5.735630 6.302869 2.061564 2.062694 21 22 23 21 C 0.000000 22 H 1.104863 0.000000 23 H 1.093438 1.806340 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 -0.823402 0.730107 1.455362 2 6 0 -1.115415 1.369018 0.265737 3 6 0 -1.093133 -1.362374 0.307576 4 6 0 -0.815969 -0.681366 1.479285 5 1 0 -0.384595 1.285817 2.280237 6 1 0 -0.374242 -1.205079 2.323271 7 6 0 0.759474 0.679605 -0.898417 8 1 0 0.449068 1.322926 -1.710165 9 6 0 0.755977 -0.702820 -0.876215 10 1 0 0.453742 -1.368137 -1.673613 11 1 0 -0.948843 -2.441401 0.278330 12 1 0 -0.980081 2.447289 0.197504 13 6 0 -2.071715 -0.799327 -0.702344 14 1 0 -1.855398 -1.201717 -1.701219 15 1 0 -3.074469 -1.171317 -0.451489 16 6 0 -2.089378 0.759565 -0.720074 17 1 0 -1.896916 1.144170 -1.730635 18 1 0 -3.097725 1.112877 -0.463277 19 8 0 1.789559 1.147792 -0.090105 20 8 0 1.806190 -1.139605 -0.069592 21 6 0 2.590707 0.004891 0.204996 22 1 0 3.494916 0.000366 -0.429912 23 1 0 2.865672 0.024919 1.263107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530038 0.9980021 0.9267016 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 649.0459454543 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 0.000143 0.000069 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490514323 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144919 0.000240560 0.000370503 2 6 0.000125054 -0.000556288 -0.000166492 3 6 0.000187527 0.000259805 0.000326136 4 6 -0.000059920 0.000072958 -0.000409893 5 1 -0.000002339 0.000004727 -0.000008703 6 1 -0.000037295 -0.000024801 -0.000016107 7 6 0.001894833 -0.000861341 -0.000315881 8 1 0.000047227 -0.000090171 0.000051170 9 6 -0.001493282 -0.000158464 -0.000271520 10 1 -0.000119775 -0.000011286 0.000059062 11 1 -0.000061757 -0.000011750 0.000001132 12 1 0.000060466 -0.000038475 0.000086655 13 6 -0.000201362 -0.000602671 -0.000082432 14 1 0.000100172 -0.000128062 -0.000073361 15 1 0.000069019 -0.000208386 0.000175740 16 6 0.000236552 0.000629494 -0.000158803 17 1 -0.000111663 0.000152704 -0.000048143 18 1 0.000021801 0.000173764 0.000006383 19 8 -0.002583013 0.002528769 -0.000480050 20 8 0.001963230 0.002706187 0.000492719 21 6 -0.000203313 -0.003828357 0.000475666 22 1 0.000281917 -0.000809864 -0.000103119 23 1 0.000030838 0.000560945 0.000089336 ------------------------------------------------------------------- Cartesian Forces: Max 0.003828357 RMS 0.000847369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002516008 RMS 0.000344076 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03888 -0.00020 0.00078 0.00360 0.00413 Eigenvalues --- 0.01345 0.01450 0.01507 0.01604 0.02303 Eigenvalues --- 0.02452 0.02540 0.02833 0.03215 0.03583 Eigenvalues --- 0.03709 0.04084 0.04362 0.04665 0.05189 Eigenvalues --- 0.05202 0.05472 0.07196 0.07220 0.07506 Eigenvalues --- 0.07547 0.07951 0.08545 0.09228 0.09567 Eigenvalues --- 0.10026 0.10164 0.10665 0.11180 0.11810 Eigenvalues --- 0.11868 0.12697 0.14572 0.18637 0.19002 Eigenvalues --- 0.23620 0.25530 0.25764 0.25895 0.28673 Eigenvalues --- 0.29301 0.29893 0.30415 0.31511 0.31909 Eigenvalues --- 0.31979 0.32746 0.33965 0.35265 0.35273 Eigenvalues --- 0.35973 0.36066 0.37335 0.38794 0.39100 Eigenvalues --- 0.41544 0.41608 0.43850 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56427 0.55944 0.17490 -0.17345 -0.15754 D67 R13 D33 D3 D46 1 0.15666 -0.12348 0.11805 -0.11747 -0.11207 RFO step: Lambda0=3.328507854D-07 Lambda=-2.42158466D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.781 Iteration 1 RMS(Cart)= 0.05782215 RMS(Int)= 0.00182590 Iteration 2 RMS(Cart)= 0.00222522 RMS(Int)= 0.00071153 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00071152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61076 0.00037 0.00000 0.00946 0.00973 2.62049 R2 2.66772 -0.00001 0.00000 -0.00078 -0.00023 2.66748 R3 2.05432 -0.00001 0.00000 -0.00013 -0.00013 2.05419 R4 4.36921 0.00006 0.00000 -0.18555 -0.18575 4.18346 R5 2.05767 0.00003 0.00000 0.00049 0.00049 2.05816 R6 2.86083 0.00025 0.00000 0.00490 0.00491 2.86574 R7 2.61404 -0.00028 0.00000 -0.00716 -0.00692 2.60712 R8 4.33221 0.00009 0.00000 0.18390 0.18372 4.51593 R9 2.05796 0.00000 0.00000 -0.00068 -0.00068 2.05727 R10 2.86253 0.00020 0.00000 -0.00309 -0.00302 2.85951 R11 2.05425 -0.00001 0.00000 0.00054 0.00054 2.05479 R12 2.04331 0.00003 0.00000 0.00298 0.00298 2.04628 R13 2.61275 0.00034 0.00000 -0.00016 -0.00074 2.61201 R14 2.62777 0.00059 0.00000 0.00830 0.00789 2.63566 R15 2.04391 -0.00009 0.00000 -0.00368 -0.00368 2.04023 R16 2.63505 0.00002 0.00000 -0.01962 -0.01918 2.61586 R17 2.07566 0.00000 0.00000 0.00008 0.00008 2.07574 R18 2.07597 0.00004 0.00000 0.00141 0.00141 2.07738 R19 2.94626 -0.00061 0.00000 -0.00363 -0.00353 2.94272 R20 2.07543 0.00000 0.00000 -0.00008 -0.00008 2.07535 R21 2.07658 -0.00003 0.00000 -0.00141 -0.00141 2.07518 R22 2.69586 -0.00229 0.00000 0.00621 0.00589 2.70175 R23 2.67297 0.00252 0.00000 -0.00588 -0.00565 2.66732 R24 2.08789 -0.00016 0.00000 -0.00154 -0.00154 2.08634 R25 2.06630 0.00007 0.00000 0.00146 0.00146 2.06775 A1 2.06928 -0.00005 0.00000 -0.00358 -0.00343 2.06585 A2 2.09704 0.00002 0.00000 0.00012 0.00001 2.09705 A3 2.08992 0.00003 0.00000 0.00055 0.00041 2.09033 A4 1.69539 -0.00012 0.00000 0.04971 0.04957 1.74496 A5 2.07790 0.00000 0.00000 -0.01124 -0.01165 2.06625 A6 2.10659 -0.00014 0.00000 -0.01047 -0.01168 2.09491 A7 1.73446 0.00007 0.00000 -0.00686 -0.00652 1.72794 A8 1.64465 0.00002 0.00000 0.01599 0.01619 1.66084 A9 2.02396 0.00014 0.00000 -0.00283 -0.00331 2.02065 A10 1.70534 -0.00006 0.00000 -0.05105 -0.05113 1.65421 A11 2.07601 0.00001 0.00000 0.01277 0.01252 2.08853 A12 2.10735 -0.00011 0.00000 0.00629 0.00512 2.11248 A13 1.73587 -0.00005 0.00000 0.00890 0.00923 1.74510 A14 1.64072 0.00008 0.00000 -0.01238 -0.01239 1.62832 A15 2.02192 0.00012 0.00000 0.00421 0.00383 2.02575 A16 2.06783 0.00012 0.00000 0.00441 0.00447 2.07230 A17 2.09092 -0.00005 0.00000 0.00010 -0.00010 2.09082 A18 2.09656 -0.00005 0.00000 0.00100 0.00084 2.09740 A19 1.53859 -0.00002 0.00000 0.05874 0.06038 1.59898 A20 1.86294 0.00009 0.00000 0.03470 0.03347 1.89641 A21 1.77994 0.00031 0.00000 0.00383 0.00501 1.78495 A22 2.22209 0.00015 0.00000 -0.03376 -0.03593 2.18617 A23 2.03614 0.00020 0.00000 -0.02067 -0.02241 2.01373 A24 1.90624 -0.00050 0.00000 0.00116 -0.00104 1.90519 A25 1.87339 -0.00014 0.00000 -0.03358 -0.03476 1.83862 A26 1.54913 0.00008 0.00000 -0.05452 -0.05298 1.49615 A27 1.79124 -0.00029 0.00000 0.00974 0.01083 1.80208 A28 2.21920 -0.00015 0.00000 0.03303 0.03114 2.25034 A29 1.89714 0.00041 0.00000 0.00632 0.00513 1.90227 A30 2.03114 -0.00011 0.00000 0.00666 0.00568 2.03681 A31 1.92080 0.00005 0.00000 0.00373 0.00355 1.92435 A32 1.88765 -0.00003 0.00000 -0.00651 -0.00663 1.88102 A33 1.96769 0.00022 0.00000 0.00624 0.00658 1.97426 A34 1.83732 0.00010 0.00000 -0.00146 -0.00137 1.83594 A35 1.93712 -0.00016 0.00000 0.00621 0.00597 1.94309 A36 1.90798 -0.00019 0.00000 -0.00927 -0.00930 1.89868 A37 1.96907 0.00001 0.00000 -0.00454 -0.00424 1.96483 A38 1.92352 0.00006 0.00000 -0.00058 -0.00073 1.92279 A39 1.88466 0.00005 0.00000 0.00402 0.00394 1.88861 A40 1.93759 -0.00007 0.00000 -0.00499 -0.00515 1.93244 A41 1.90627 -0.00012 0.00000 0.00262 0.00259 1.90886 A42 1.83717 0.00007 0.00000 0.00443 0.00448 1.84165 A43 1.84057 0.00083 0.00000 0.01071 0.00730 1.84787 A44 1.85102 -0.00078 0.00000 0.01232 0.01096 1.86199 A45 1.87193 0.00009 0.00000 0.00748 0.00559 1.87752 A46 1.92198 -0.00083 0.00000 0.00260 0.00301 1.92499 A47 1.90363 0.00049 0.00000 0.00097 0.00150 1.90512 A48 1.91669 0.00052 0.00000 -0.00160 -0.00107 1.91562 A49 1.92000 -0.00042 0.00000 -0.00416 -0.00378 1.91622 A50 1.92875 0.00015 0.00000 -0.00492 -0.00496 1.92379 D1 -1.15342 0.00000 0.00000 -0.00595 -0.00568 -1.15909 D2 -2.98457 -0.00001 0.00000 -0.02499 -0.02463 -3.00920 D3 0.57892 -0.00007 0.00000 0.04156 0.04145 0.62037 D4 1.74030 0.00002 0.00000 -0.01898 -0.01884 1.72146 D5 -0.09085 0.00001 0.00000 -0.03802 -0.03780 -0.12866 D6 -2.81055 -0.00006 0.00000 0.02853 0.02829 -2.78226 D7 0.00718 -0.00002 0.00000 -0.04396 -0.04401 -0.03683 D8 2.89775 0.00004 0.00000 -0.01948 -0.01962 2.87813 D9 -2.88757 -0.00004 0.00000 -0.03092 -0.03084 -2.91841 D10 0.00300 0.00003 0.00000 -0.00644 -0.00645 -0.00345 D11 -3.03655 0.00002 0.00000 -0.07042 -0.06960 -3.10615 D12 1.00240 -0.00015 0.00000 -0.06253 -0.06367 0.93873 D13 -0.99660 0.00024 0.00000 -0.07831 -0.07766 -1.07427 D14 -0.92270 0.00001 0.00000 -0.07049 -0.06974 -0.99244 D15 3.11625 -0.00016 0.00000 -0.06260 -0.06381 3.05244 D16 1.11724 0.00023 0.00000 -0.07838 -0.07780 1.03944 D17 1.12291 0.00017 0.00000 -0.07098 -0.07066 1.05225 D18 -1.12133 0.00001 0.00000 -0.06308 -0.06473 -1.18606 D19 -3.12033 0.00039 0.00000 -0.07887 -0.07873 3.08413 D20 -0.55743 0.00010 0.00000 -0.03221 -0.03205 -0.58949 D21 -2.73412 0.00014 0.00000 -0.02186 -0.02166 -2.75578 D22 1.55098 -0.00001 0.00000 -0.02903 -0.02879 1.52220 D23 1.20335 -0.00005 0.00000 0.03428 0.03390 1.23725 D24 -0.97334 -0.00001 0.00000 0.04463 0.04429 -0.92905 D25 -2.97142 -0.00016 0.00000 0.03746 0.03716 -2.93426 D26 2.99365 0.00007 0.00000 0.03426 0.03424 3.02790 D27 0.81697 0.00011 0.00000 0.04461 0.04463 0.86161 D28 -1.18111 -0.00004 0.00000 0.03744 0.03750 -1.14361 D29 1.14962 0.00015 0.00000 -0.00607 -0.00625 1.14337 D30 -1.74011 0.00009 0.00000 -0.03051 -0.03061 -1.77072 D31 2.98796 0.00006 0.00000 -0.02302 -0.02329 2.96467 D32 0.09823 0.00000 0.00000 -0.04745 -0.04764 0.05058 D33 -0.58444 0.00012 0.00000 0.03906 0.03909 -0.54535 D34 2.80901 0.00005 0.00000 0.01462 0.01474 2.82375 D35 -0.98988 -0.00017 0.00000 -0.06261 -0.06150 -1.05138 D36 3.04604 -0.00001 0.00000 -0.06963 -0.07041 2.97563 D37 1.00790 0.00011 0.00000 -0.06425 -0.06457 0.94333 D38 -3.10482 -0.00015 0.00000 -0.06415 -0.06303 3.11533 D39 0.93110 0.00001 0.00000 -0.07117 -0.07195 0.85916 D40 -1.10704 0.00013 0.00000 -0.06579 -0.06611 -1.17315 D41 1.13549 -0.00028 0.00000 -0.06717 -0.06565 1.06984 D42 -1.11177 -0.00011 0.00000 -0.07419 -0.07457 -1.18633 D43 3.13327 0.00000 0.00000 -0.06882 -0.06873 3.06455 D44 2.71771 -0.00005 0.00000 -0.01417 -0.01422 2.70348 D45 -1.56701 0.00008 0.00000 -0.01753 -0.01765 -1.58465 D46 0.54473 -0.00004 0.00000 -0.02968 -0.02971 0.51502 D47 0.94748 -0.00001 0.00000 0.05251 0.05277 1.00025 D48 2.94595 0.00011 0.00000 0.04915 0.04934 2.99530 D49 -1.22550 0.00000 0.00000 0.03700 0.03728 -1.18822 D50 -0.84202 -0.00001 0.00000 0.04807 0.04806 -0.79396 D51 1.15645 0.00011 0.00000 0.04472 0.04464 1.20109 D52 -3.01500 -0.00001 0.00000 0.03256 0.03258 -2.98242 D53 -0.00629 0.00010 0.00000 0.06783 0.06779 0.06150 D54 1.77409 0.00001 0.00000 -0.01779 -0.01920 1.75489 D55 -1.93199 0.00030 0.00000 0.06973 0.06956 -1.86242 D56 -1.76517 -0.00002 0.00000 -0.02432 -0.02283 -1.78800 D57 0.01522 -0.00010 0.00000 -0.10994 -0.10983 -0.09461 D58 2.59233 0.00019 0.00000 -0.02242 -0.02106 2.57127 D59 1.90552 0.00028 0.00000 0.08928 0.08944 1.99496 D60 -2.59728 0.00019 0.00000 0.00366 0.00244 -2.59484 D61 -0.02017 0.00048 0.00000 0.09118 0.09121 0.07104 D62 2.17392 -0.00018 0.00000 -0.09032 -0.09150 2.08241 D63 -2.46867 0.00000 0.00000 -0.02613 -0.02580 -2.49448 D64 0.20706 -0.00024 0.00000 -0.13153 -0.13124 0.07582 D65 -2.15786 0.00005 0.00000 0.01814 0.01941 -2.13845 D66 -0.17746 -0.00008 0.00000 -0.01265 -0.01271 -0.19018 D67 2.46809 0.00014 0.00000 0.07390 0.07316 2.54125 D68 0.00983 -0.00001 0.00000 0.02660 0.02662 0.03646 D69 2.17881 0.00003 0.00000 0.01857 0.01859 2.19741 D70 -2.08621 0.00000 0.00000 0.02265 0.02262 -2.06360 D71 -2.15417 -0.00012 0.00000 0.01230 0.01229 -2.14188 D72 0.01481 -0.00008 0.00000 0.00427 0.00426 0.01907 D73 2.03296 -0.00011 0.00000 0.00835 0.00828 2.04125 D74 2.10993 -0.00003 0.00000 0.01602 0.01609 2.12603 D75 -2.00427 0.00001 0.00000 0.00799 0.00806 -1.99621 D76 0.01388 -0.00002 0.00000 0.01208 0.01209 0.02597 D77 -0.31498 0.00016 0.00000 0.12354 0.12338 -0.19159 D78 1.77006 0.00036 0.00000 0.12754 0.12717 1.89723 D79 -2.39378 0.00034 0.00000 0.12371 0.12388 -2.26990 D80 0.30422 -0.00005 0.00000 -0.06870 -0.06881 0.23540 D81 -1.78421 0.00061 0.00000 -0.07535 -0.07516 -1.85936 D82 2.37246 0.00035 0.00000 -0.06547 -0.06586 2.30660 Item Value Threshold Converged? Maximum Force 0.002516 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.230433 0.001800 NO RMS Displacement 0.058164 0.001200 NO Predicted change in Energy=-1.410290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745142 -0.662191 1.523654 2 6 0 1.034835 -1.331059 0.343977 3 6 0 1.164752 1.399770 0.365799 4 6 0 0.791487 0.748620 1.523408 5 1 0 0.260341 -1.186099 2.343486 6 1 0 0.339314 1.304216 2.341444 7 6 0 -0.684938 -0.688958 -0.893344 8 1 0 -0.351444 -1.295382 -1.726164 9 6 0 -0.744368 0.691956 -0.885224 10 1 0 -0.409286 1.389928 -1.637674 11 1 0 1.048041 2.479741 0.293519 12 1 0 0.878222 -2.408260 0.307606 13 6 0 2.141909 0.770247 -0.603019 14 1 0 1.987290 1.171571 -1.613754 15 1 0 3.153136 1.092560 -0.316669 16 6 0 2.091297 -0.786143 -0.597661 17 1 0 1.929747 -1.173161 -1.612658 18 1 0 3.066852 -1.181192 -0.284398 19 8 0 -1.769878 -1.198028 -0.179877 20 8 0 -1.807924 1.092450 -0.094900 21 6 0 -2.563708 -0.066319 0.184986 22 1 0 -3.500321 -0.051165 -0.399346 23 1 0 -2.786299 -0.113920 1.255256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386703 0.000000 3 C 2.401746 2.734005 0.000000 4 C 1.411572 2.403194 1.379631 0.000000 5 H 1.087031 2.149161 3.378746 2.167437 0.000000 6 H 2.168002 3.379098 2.143280 1.087350 2.491568 7 C 2.808509 2.213793 3.060977 3.176028 3.408485 8 H 3.487800 2.491692 3.733497 4.005490 4.116828 9 C 3.139274 2.961264 2.389727 2.857196 3.867958 10 H 3.941813 3.662813 2.547861 3.441740 4.788941 11 H 3.387731 3.811158 1.088662 2.138979 4.273315 12 H 2.131957 1.089133 3.819237 3.384019 2.453623 13 C 2.919859 2.556933 1.513189 2.519087 4.006181 14 H 3.840436 3.317083 2.155753 3.383876 4.919422 15 H 3.502054 3.285967 2.124573 3.013564 4.542794 16 C 2.515448 1.516485 2.562217 2.923001 3.487508 17 H 3.391288 2.157364 3.334588 3.850167 4.293968 18 H 2.988102 2.132230 3.271406 3.488498 3.844776 19 O 3.084552 2.856315 3.957065 3.640221 3.238718 20 O 3.495230 3.761289 3.023821 3.081247 3.926224 21 C 3.618782 3.817638 4.010427 3.703084 3.726699 22 H 4.700556 4.770566 4.945054 4.770351 4.791010 23 H 3.583812 4.112532 4.323563 3.690045 3.408200 6 7 8 9 10 6 H 0.000000 7 C 3.935186 0.000000 8 H 4.876524 1.082847 0.000000 9 C 3.458412 1.382216 2.193418 0.000000 10 H 4.049830 2.225259 2.687390 1.079642 0.000000 11 H 2.465390 3.801647 4.504357 2.792551 2.653489 12 H 4.267247 2.615673 2.624270 3.696887 4.457355 13 C 3.493470 3.194469 3.427111 2.901096 2.821898 14 H 4.286841 3.334870 3.401201 2.867532 2.406621 15 H 3.876591 4.270500 4.468895 3.959075 3.811080 16 C 4.009661 2.793628 2.738581 3.210679 3.474166 17 H 4.929685 2.754713 2.287281 3.340465 3.470033 18 H 4.528991 3.832628 3.711667 4.288947 4.530513 19 O 4.131219 1.394733 2.100580 2.263011 3.267092 20 O 3.254420 2.252116 3.237916 1.384255 2.103529 21 C 3.867326 2.253941 3.171309 2.242839 3.175575 22 H 4.908338 2.928684 3.636475 2.895442 3.628319 23 H 3.600051 3.059880 4.026566 3.066035 4.034946 11 12 13 14 15 11 H 0.000000 12 H 4.890970 0.000000 13 C 2.218715 3.539640 0.000000 14 H 2.496235 4.211513 1.098432 0.000000 15 H 2.593844 4.221456 1.099301 1.745815 0.000000 16 C 3.542399 2.218630 1.557222 2.208146 2.176231 17 H 4.213622 2.513680 2.200277 2.345438 2.882665 18 H 4.220428 2.578034 2.182923 2.910006 2.275617 19 O 4.657333 2.952073 4.399458 4.667687 5.431534 20 O 3.198748 4.430842 3.995395 4.088622 4.966015 21 C 4.420286 4.164926 4.843926 5.047714 5.854653 22 H 5.251014 5.022680 5.705344 5.751846 6.751550 23 H 4.728021 4.426144 5.340615 5.715842 6.261264 16 17 18 19 20 16 C 0.000000 17 H 1.098225 0.000000 18 H 1.098137 1.748527 0.000000 19 O 3.905491 3.967455 4.837888 0.000000 20 O 4.357271 4.626745 5.382267 2.292369 0.000000 21 C 4.774909 4.964651 5.759033 1.429705 1.411485 22 H 5.643200 5.675970 6.664677 2.087557 2.065126 23 H 5.260810 5.620321 6.145646 2.065916 2.058025 21 22 23 21 C 0.000000 22 H 1.104045 0.000000 23 H 1.094208 1.803184 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 -0.759756 0.535920 1.528612 2 6 0 -0.984513 1.329341 0.413752 3 6 0 -1.216287 -1.382793 0.158027 4 6 0 -0.858361 -0.864929 1.385662 5 1 0 -0.283768 0.956198 2.410903 6 1 0 -0.454937 -1.516487 2.157057 7 6 0 0.750992 0.744089 -0.829783 8 1 0 0.468482 1.442868 -1.607249 9 6 0 0.758856 -0.632121 -0.958262 10 1 0 0.423672 -1.238162 -1.786508 11 1 0 -1.137341 -2.454134 -0.018556 12 1 0 -0.786917 2.397671 0.490158 13 6 0 -2.136209 -0.621676 -0.771589 14 1 0 -1.962599 -0.926928 -1.812374 15 1 0 -3.167773 -0.929760 -0.549275 16 6 0 -2.028116 0.923242 -0.608844 17 1 0 -1.818201 1.401963 -1.574692 18 1 0 -2.998352 1.324316 -0.286840 19 8 0 1.829400 1.135973 -0.036850 20 8 0 1.779582 -1.151339 -0.180642 21 6 0 2.567959 -0.057322 0.236343 22 1 0 3.522529 -0.052286 -0.318352 23 1 0 2.755959 -0.124845 1.312162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9517444 0.9999738 0.9281813 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 649.3029805205 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998182 -0.057730 -0.001315 0.017263 Ang= -6.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489964369 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000540260 0.000423287 0.000712969 2 6 0.001399933 -0.000421010 0.000019265 3 6 -0.002095299 -0.000646735 -0.001470566 4 6 0.000632036 -0.000656301 0.000456962 5 1 -0.000143676 0.000004459 -0.000060312 6 1 -0.000073153 -0.000020229 -0.000040839 7 6 -0.000018279 -0.002393090 -0.003123370 8 1 0.000858709 -0.000496206 0.000478471 9 6 0.002386039 0.001073454 0.000729955 10 1 -0.000292882 -0.000520854 -0.000672646 11 1 0.000429477 0.000106698 0.000836015 12 1 -0.000245846 0.000007781 -0.000613997 13 6 0.000991904 0.000558834 0.000568792 14 1 -0.000352867 -0.000356738 -0.000029029 15 1 0.000018073 0.000389609 -0.000437620 16 6 -0.000481215 0.000169541 -0.000350633 17 1 0.000259899 -0.000277839 0.000055452 18 1 0.000029538 0.000187920 0.000197975 19 8 -0.003197429 0.004977696 0.001351672 20 8 0.001828138 0.005892297 0.000393011 21 6 -0.001523268 -0.007264653 0.001294708 22 1 0.000403420 -0.001350520 -0.000495628 23 1 -0.000272993 0.000612599 0.000199392 ------------------------------------------------------------------- Cartesian Forces: Max 0.007264653 RMS 0.001591343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005580804 RMS 0.000681589 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 7 8 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 -0.00065 0.00140 0.00355 0.00463 Eigenvalues --- 0.01345 0.01452 0.01506 0.01605 0.02301 Eigenvalues --- 0.02452 0.02541 0.02830 0.03215 0.03583 Eigenvalues --- 0.03710 0.04083 0.04362 0.04666 0.05185 Eigenvalues --- 0.05197 0.05466 0.07192 0.07217 0.07506 Eigenvalues --- 0.07545 0.07954 0.08542 0.09224 0.09564 Eigenvalues --- 0.10067 0.10198 0.10665 0.11226 0.11807 Eigenvalues --- 0.11874 0.12718 0.14567 0.18643 0.18991 Eigenvalues --- 0.23934 0.25526 0.25888 0.25958 0.28671 Eigenvalues --- 0.29587 0.29905 0.30415 0.31512 0.31909 Eigenvalues --- 0.32043 0.32748 0.33964 0.35266 0.35274 Eigenvalues --- 0.35973 0.36066 0.37465 0.38795 0.39122 Eigenvalues --- 0.41547 0.41654 0.43835 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.56895 -0.55462 0.17445 -0.17277 0.16086 D67 R13 D3 D33 D54 1 -0.15126 0.12387 0.11892 -0.11663 0.11296 RFO step: Lambda0=5.583978067D-06 Lambda=-1.09280979D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07070627 RMS(Int)= 0.00415858 Iteration 2 RMS(Cart)= 0.00522668 RMS(Int)= 0.00117439 Iteration 3 RMS(Cart)= 0.00001702 RMS(Int)= 0.00117432 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62049 0.00069 0.00000 -0.00255 -0.00274 2.61775 R2 2.66748 -0.00042 0.00000 0.00053 0.00006 2.66755 R3 2.05419 0.00002 0.00000 -0.00046 -0.00046 2.05373 R4 4.18346 0.00031 0.00000 0.03277 0.03283 4.21629 R5 2.05816 0.00005 0.00000 -0.00009 -0.00009 2.05808 R6 2.86574 0.00006 0.00000 -0.00260 -0.00223 2.86351 R7 2.60712 0.00034 0.00000 0.00120 0.00095 2.60807 R8 4.51593 -0.00071 0.00000 -0.03189 -0.03218 4.48375 R9 2.05727 0.00000 0.00000 0.00065 0.00065 2.05792 R10 2.85951 0.00028 0.00000 -0.00027 0.00003 2.85955 R11 2.05479 -0.00001 0.00000 -0.00042 -0.00042 2.05438 R12 2.04628 0.00017 0.00000 -0.00050 -0.00050 2.04579 R13 2.61201 0.00128 0.00000 0.00420 0.00384 2.61585 R14 2.63566 0.00139 0.00000 0.01241 0.01253 2.64819 R15 2.04023 0.00004 0.00000 0.00185 0.00185 2.04207 R16 2.61586 0.00203 0.00000 0.01040 0.01037 2.62623 R17 2.07574 -0.00005 0.00000 0.00119 0.00119 2.07693 R18 2.07738 0.00002 0.00000 -0.00088 -0.00088 2.07649 R19 2.94272 0.00035 0.00000 0.00230 0.00315 2.94588 R20 2.07535 0.00001 0.00000 -0.00113 -0.00113 2.07421 R21 2.07518 0.00002 0.00000 0.00083 0.00083 2.07601 R22 2.70175 -0.00358 0.00000 -0.03708 -0.03681 2.66494 R23 2.66732 0.00558 0.00000 0.03793 0.03757 2.70489 R24 2.08634 -0.00010 0.00000 0.00260 0.00260 2.08894 R25 2.06775 0.00022 0.00000 -0.00309 -0.00309 2.06467 A1 2.06585 0.00002 0.00000 -0.00472 -0.00505 2.06079 A2 2.09705 0.00000 0.00000 0.00415 0.00431 2.10136 A3 2.09033 -0.00002 0.00000 0.00075 0.00092 2.09125 A4 1.74496 -0.00010 0.00000 -0.01120 -0.01045 1.73450 A5 2.06625 -0.00004 0.00000 0.00559 0.00530 2.07154 A6 2.09491 0.00004 0.00000 -0.00758 -0.00831 2.08660 A7 1.72794 -0.00012 0.00000 -0.01183 -0.01182 1.71612 A8 1.66084 0.00002 0.00000 0.02020 0.01944 1.68028 A9 2.02065 0.00010 0.00000 0.00341 0.00446 2.02511 A10 1.65421 0.00023 0.00000 0.00300 0.00362 1.65783 A11 2.08853 -0.00009 0.00000 -0.00852 -0.00879 2.07973 A12 2.11248 -0.00003 0.00000 0.01488 0.01419 2.12666 A13 1.74510 -0.00002 0.00000 0.01270 0.01296 1.75806 A14 1.62832 0.00015 0.00000 -0.01654 -0.01754 1.61079 A15 2.02575 -0.00001 0.00000 -0.00578 -0.00474 2.02102 A16 2.07230 0.00004 0.00000 0.00311 0.00269 2.07499 A17 2.09082 0.00000 0.00000 -0.00076 -0.00060 2.09023 A18 2.09740 -0.00005 0.00000 -0.00546 -0.00530 2.09210 A19 1.59898 -0.00041 0.00000 -0.01269 -0.01245 1.58652 A20 1.89641 -0.00018 0.00000 -0.00383 -0.00455 1.89186 A21 1.78495 0.00038 0.00000 -0.03025 -0.02815 1.75680 A22 2.18617 0.00051 0.00000 0.02107 0.02115 2.20731 A23 2.01373 0.00055 0.00000 0.02003 0.02019 2.03392 A24 1.90519 -0.00084 0.00000 -0.01196 -0.01411 1.89108 A25 1.83862 -0.00004 0.00000 0.00056 0.00054 1.83916 A26 1.49615 0.00032 0.00000 0.00324 0.00320 1.49935 A27 1.80208 -0.00001 0.00000 -0.00524 -0.00475 1.79732 A28 2.25034 -0.00035 0.00000 -0.01187 -0.01200 2.23834 A29 1.90227 0.00022 0.00000 0.00251 0.00124 1.90352 A30 2.03681 -0.00002 0.00000 0.00969 0.01104 2.04785 A31 1.92435 0.00001 0.00000 -0.00866 -0.00800 1.91635 A32 1.88102 0.00006 0.00000 0.01471 0.01550 1.89652 A33 1.97426 -0.00004 0.00000 -0.00633 -0.00885 1.96542 A34 1.83594 -0.00004 0.00000 -0.00509 -0.00541 1.83054 A35 1.94309 -0.00011 0.00000 -0.00424 -0.00363 1.93946 A36 1.89868 0.00014 0.00000 0.01082 0.01155 1.91023 A37 1.96483 -0.00007 0.00000 0.00153 -0.00086 1.96396 A38 1.92279 0.00000 0.00000 0.00509 0.00591 1.92870 A39 1.88861 0.00003 0.00000 -0.00993 -0.00930 1.87931 A40 1.93244 0.00016 0.00000 0.00261 0.00336 1.93580 A41 1.90886 -0.00008 0.00000 -0.00049 0.00015 1.90901 A42 1.84165 -0.00004 0.00000 0.00075 0.00040 1.84205 A43 1.84787 0.00223 0.00000 0.00064 -0.00679 1.84107 A44 1.86199 -0.00111 0.00000 -0.03176 -0.03825 1.82373 A45 1.87752 -0.00047 0.00000 -0.00826 -0.01387 1.86365 A46 1.92499 -0.00143 0.00000 -0.00951 -0.00858 1.91641 A47 1.90512 0.00092 0.00000 0.01980 0.02154 1.92666 A48 1.91562 0.00111 0.00000 0.00330 0.00476 1.92038 A49 1.91622 -0.00032 0.00000 -0.01716 -0.01585 1.90036 A50 1.92379 0.00017 0.00000 0.01131 0.01121 1.93500 D1 -1.15909 -0.00007 0.00000 -0.01701 -0.01674 -1.17583 D2 -3.00920 0.00015 0.00000 0.00199 0.00192 -3.00729 D3 0.62037 -0.00010 0.00000 -0.00222 -0.00260 0.61777 D4 1.72146 -0.00006 0.00000 -0.01619 -0.01587 1.70559 D5 -0.12866 0.00016 0.00000 0.00281 0.00279 -0.12586 D6 -2.78226 -0.00009 0.00000 -0.00140 -0.00173 -2.78399 D7 -0.03683 0.00021 0.00000 0.04055 0.04063 0.00380 D8 2.87813 0.00010 0.00000 0.02459 0.02461 2.90274 D9 -2.91841 0.00019 0.00000 0.03921 0.03923 -2.87918 D10 -0.00345 0.00009 0.00000 0.02324 0.02322 0.01977 D11 -3.10615 0.00032 0.00000 -0.00477 -0.00479 -3.11094 D12 0.93873 0.00000 0.00000 -0.02101 -0.02105 0.91768 D13 -1.07427 0.00084 0.00000 0.00844 0.00942 -1.06484 D14 -0.99244 0.00022 0.00000 -0.00569 -0.00559 -0.99803 D15 3.05244 -0.00010 0.00000 -0.02193 -0.02185 3.03059 D16 1.03944 0.00073 0.00000 0.00752 0.00862 1.04806 D17 1.05225 0.00030 0.00000 0.00020 0.00108 1.05333 D18 -1.18606 -0.00002 0.00000 -0.01604 -0.01518 -1.20124 D19 3.08413 0.00082 0.00000 0.01341 0.01529 3.09942 D20 -0.58949 0.00010 0.00000 -0.08692 -0.08691 -0.67640 D21 -2.75578 -0.00006 0.00000 -0.09526 -0.09514 -2.85092 D22 1.52220 -0.00003 0.00000 -0.09333 -0.09356 1.42864 D23 1.23725 0.00000 0.00000 -0.08945 -0.08933 1.14791 D24 -0.92905 -0.00015 0.00000 -0.09779 -0.09757 -1.02661 D25 -2.93426 -0.00013 0.00000 -0.09587 -0.09598 -3.03024 D26 3.02790 -0.00011 0.00000 -0.09171 -0.09167 2.93623 D27 0.86161 -0.00026 0.00000 -0.10005 -0.09990 0.76171 D28 -1.14361 -0.00024 0.00000 -0.09813 -0.09831 -1.24192 D29 1.14337 0.00009 0.00000 -0.00940 -0.00991 1.13346 D30 -1.77072 0.00018 0.00000 0.00600 0.00550 -1.76522 D31 2.96467 0.00018 0.00000 0.00535 0.00539 2.97006 D32 0.05058 0.00028 0.00000 0.02075 0.02080 0.07138 D33 -0.54535 -0.00022 0.00000 0.00591 0.00639 -0.53896 D34 2.82375 -0.00012 0.00000 0.02130 0.02179 2.84555 D35 -1.05138 0.00005 0.00000 -0.02580 -0.02585 -1.07722 D36 2.97563 0.00033 0.00000 -0.01442 -0.01432 2.96132 D37 0.94333 0.00028 0.00000 -0.02494 -0.02620 0.91713 D38 3.11533 0.00009 0.00000 -0.02035 -0.02040 3.09493 D39 0.85916 0.00037 0.00000 -0.00897 -0.00887 0.85029 D40 -1.17315 0.00032 0.00000 -0.01949 -0.02075 -1.19390 D41 1.06984 0.00007 0.00000 -0.01262 -0.01342 1.05643 D42 -1.18633 0.00035 0.00000 -0.00124 -0.00188 -1.18822 D43 3.06455 0.00030 0.00000 -0.01176 -0.01377 3.05078 D44 2.70348 -0.00001 0.00000 -0.11163 -0.11192 2.59156 D45 -1.58465 -0.00002 0.00000 -0.11407 -0.11404 -1.69870 D46 0.51502 0.00016 0.00000 -0.09442 -0.09448 0.42054 D47 1.00025 -0.00036 0.00000 -0.10704 -0.10709 0.89315 D48 2.99530 -0.00038 0.00000 -0.10948 -0.10922 2.88608 D49 -1.18822 -0.00019 0.00000 -0.08983 -0.08965 -1.27787 D50 -0.79396 -0.00041 0.00000 -0.11185 -0.11195 -0.90590 D51 1.20109 -0.00042 0.00000 -0.11428 -0.11407 1.08702 D52 -2.98242 -0.00024 0.00000 -0.09463 -0.09450 -3.07693 D53 0.06150 -0.00007 0.00000 0.03032 0.03033 0.09183 D54 1.75489 0.00019 0.00000 0.03067 0.03055 1.78544 D55 -1.86242 -0.00014 0.00000 0.03496 0.03497 -1.82745 D56 -1.78800 0.00034 0.00000 0.03890 0.03935 -1.74865 D57 -0.09461 0.00061 0.00000 0.03925 0.03956 -0.05504 D58 2.57127 0.00028 0.00000 0.04354 0.04399 2.61525 D59 1.99496 -0.00013 0.00000 -0.01282 -0.01119 1.98377 D60 -2.59484 0.00014 0.00000 -0.01247 -0.01098 -2.60581 D61 0.07104 -0.00019 0.00000 -0.00817 -0.00655 0.06448 D62 2.08241 0.00003 0.00000 0.10332 0.10365 2.18606 D63 -2.49448 -0.00009 0.00000 0.07914 0.08024 -2.41423 D64 0.07582 0.00038 0.00000 0.12712 0.12712 0.20295 D65 -2.13845 0.00041 0.00000 -0.11049 -0.10838 -2.24683 D66 -0.19018 0.00045 0.00000 -0.11131 -0.10949 -0.29966 D67 2.54125 0.00005 0.00000 -0.11397 -0.11236 2.42889 D68 0.03646 -0.00008 0.00000 0.12343 0.12324 0.15970 D69 2.19741 -0.00002 0.00000 0.13318 0.13290 2.33031 D70 -2.06360 -0.00002 0.00000 0.13531 0.13542 -1.92818 D71 -2.14188 0.00003 0.00000 0.14323 0.14333 -1.99855 D72 0.01907 0.00009 0.00000 0.15299 0.15300 0.17206 D73 2.04125 0.00009 0.00000 0.15512 0.15551 2.19676 D74 2.12603 0.00006 0.00000 0.14536 0.14509 2.27112 D75 -1.99621 0.00012 0.00000 0.15511 0.15475 -1.84146 D76 0.02597 0.00012 0.00000 0.15724 0.15727 0.18324 D77 -0.19159 -0.00011 0.00000 -0.19551 -0.19582 -0.38741 D78 1.89723 0.00014 0.00000 -0.20199 -0.20314 1.69409 D79 -2.26990 0.00003 0.00000 -0.18125 -0.18065 -2.45055 D80 0.23540 -0.00026 0.00000 0.18952 0.18854 0.42394 D81 -1.85936 0.00111 0.00000 0.20405 0.20438 -1.65498 D82 2.30660 0.00039 0.00000 0.19889 0.19762 2.50422 Item Value Threshold Converged? Maximum Force 0.005581 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.360745 0.001800 NO RMS Displacement 0.071358 0.001200 NO Predicted change in Energy=-8.947937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765185 -0.676846 1.530284 2 6 0 1.047560 -1.339450 0.347005 3 6 0 1.187323 1.387178 0.372114 4 6 0 0.841596 0.732674 1.536957 5 1 0 0.266540 -1.194905 2.345193 6 1 0 0.417228 1.292185 2.366844 7 6 0 -0.693205 -0.662234 -0.873329 8 1 0 -0.361028 -1.262005 -1.711135 9 6 0 -0.751049 0.719871 -0.822501 10 1 0 -0.438171 1.430602 -1.573970 11 1 0 1.092001 2.470942 0.324082 12 1 0 0.869778 -2.412592 0.293414 13 6 0 2.108310 0.761099 -0.652388 14 1 0 1.835025 1.106871 -1.659214 15 1 0 3.126039 1.142143 -0.489703 16 6 0 2.118768 -0.795918 -0.576702 17 1 0 2.024061 -1.237461 -1.577129 18 1 0 3.091533 -1.135814 -0.195820 19 8 0 -1.755312 -1.176366 -0.117412 20 8 0 -1.785649 1.100056 0.023930 21 6 0 -2.593262 -0.074690 0.152550 22 1 0 -3.421875 -0.046411 -0.578584 23 1 0 -2.977197 -0.129747 1.173962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385255 0.000000 3 C 2.404112 2.730323 0.000000 4 C 1.411605 2.398354 1.380131 0.000000 5 H 1.086788 2.150266 3.377579 2.167832 0.000000 6 H 2.167483 3.376769 2.140331 1.087130 2.491744 7 C 2.811489 2.231165 3.047557 3.179757 3.400549 8 H 3.481030 2.495207 3.708839 3.996892 4.105137 9 C 3.128159 2.973809 2.372697 2.846703 3.838768 10 H 3.940278 3.683846 2.536012 3.435516 4.769669 11 H 3.386783 3.810719 1.089007 2.134325 4.266697 12 H 2.133917 1.089088 3.813828 3.382291 2.460987 13 C 2.938661 2.556615 1.513207 2.529546 4.025365 14 H 3.807769 3.260291 2.150437 3.367852 4.877868 15 H 3.600375 3.343420 2.135741 3.081184 4.655660 16 C 2.507141 1.515304 2.556120 2.904361 3.482443 17 H 3.399275 2.160149 3.374671 3.870037 4.298291 18 H 2.932915 2.124607 3.211551 3.399410 3.800110 19 O 3.052430 2.845763 3.933255 3.622886 3.186323 20 O 3.454452 3.752684 3.007031 3.053954 3.855722 21 C 3.679661 3.859146 4.059321 3.790338 3.773729 22 H 4.730353 4.743892 4.919727 4.822828 4.844782 23 H 3.798908 4.283212 4.504137 3.931757 3.609456 6 7 8 9 10 6 H 0.000000 7 C 3.943543 0.000000 8 H 4.874370 1.082583 0.000000 9 C 3.444464 1.384248 2.206721 0.000000 10 H 4.034957 2.221689 2.697201 1.080618 0.000000 11 H 2.453092 3.799676 4.493138 2.788859 2.650724 12 H 4.269576 2.620679 2.618579 3.699280 4.468556 13 C 3.501081 3.150107 3.363260 2.864711 2.789644 14 H 4.272426 3.184226 3.230622 2.745476 2.297714 15 H 3.939547 4.241411 4.408113 3.914189 3.736634 16 C 3.989971 2.830734 2.766508 3.254825 3.534102 17 H 4.953376 2.865267 2.388977 3.478771 3.630586 18 H 4.428807 3.873957 3.772570 4.312973 4.576527 19 O 4.121311 1.401361 2.119272 2.258630 3.263848 20 O 3.221619 2.259242 3.258731 1.389742 2.116185 21 C 3.979258 2.237823 3.141004 2.230650 3.145026 22 H 5.020567 2.812784 3.482690 2.789264 3.474888 23 H 3.868718 3.113127 4.055876 3.108609 4.053698 11 12 13 14 15 11 H 0.000000 12 H 4.888683 0.000000 13 C 2.215838 3.535649 0.000000 14 H 2.519173 4.138971 1.099064 0.000000 15 H 2.562277 4.282537 1.098833 1.742330 0.000000 16 C 3.540909 2.220521 1.558891 2.207476 2.185919 17 H 4.270315 2.492435 2.203743 2.353373 2.838902 18 H 4.156575 2.608775 2.184825 2.958035 2.297095 19 O 4.648114 2.930551 4.355174 4.525577 5.416795 20 O 3.201608 4.411645 3.966764 3.992781 4.938651 21 C 4.482279 4.180703 4.842648 4.928316 5.882480 22 H 5.246613 4.977698 5.589317 5.489337 6.655504 23 H 4.903493 4.559162 5.476453 5.719579 6.452517 16 17 18 19 20 16 C 0.000000 17 H 1.097626 0.000000 18 H 1.098577 1.748668 0.000000 19 O 3.919717 4.051933 4.847649 0.000000 20 O 4.381775 4.747764 5.369760 2.281008 0.000000 21 C 4.822365 5.065915 5.793465 1.410224 1.431366 22 H 5.591109 5.663383 6.614968 2.065650 2.086778 23 H 5.429316 5.814474 6.302219 2.063023 2.062710 21 22 23 21 C 0.000000 22 H 1.105422 0.000000 23 H 1.092574 1.810000 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 -0.765970 0.570837 1.514554 2 6 0 -0.999748 1.337357 0.384631 3 6 0 -1.216928 -1.376522 0.178821 4 6 0 -0.882239 -0.831444 1.401783 5 1 0 -0.273533 1.004358 2.380969 6 1 0 -0.494789 -1.470299 2.191466 7 6 0 0.751320 0.711261 -0.848195 8 1 0 0.457328 1.388092 -1.640316 9 6 0 0.768874 -0.671421 -0.911643 10 1 0 0.455047 -1.307723 -1.726730 11 1 0 -1.151028 -2.454970 0.042644 12 1 0 -0.790488 2.405394 0.424873 13 6 0 -2.093880 -0.640252 -0.810450 14 1 0 -1.805260 -0.909570 -1.836173 15 1 0 -3.125713 -1.002559 -0.703269 16 6 0 -2.062327 0.904756 -0.605284 17 1 0 -1.930117 1.424552 -1.562946 18 1 0 -3.034377 1.241162 -0.219511 19 8 0 1.808187 1.128744 -0.028102 20 8 0 1.770763 -1.151439 -0.076668 21 6 0 2.607696 -0.016294 0.167868 22 1 0 3.453279 -0.008944 -0.544096 23 1 0 2.967263 -0.057609 1.198752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9632160 0.9978334 0.9257540 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 649.3551239319 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.011186 0.001034 -0.002877 Ang= 1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490065202 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 -0.000578187 0.000094921 -0.000460339 2 6 0.000879587 -0.001339456 0.001046782 3 6 -0.000336274 0.000568385 -0.000091073 4 6 0.000336784 -0.000088949 0.000048304 5 1 0.000074989 0.000007245 0.000002394 6 1 -0.000010696 -0.000038315 0.000028620 7 6 -0.001506136 0.001204117 0.000947860 8 1 -0.000474159 -0.000202919 0.000189252 9 6 0.001578283 0.000726470 0.000527665 10 1 -0.000136670 0.000023220 0.000061073 11 1 -0.000109760 0.000009554 0.000240075 12 1 0.000096886 0.000016697 -0.000143883 13 6 -0.000256711 -0.001140473 -0.000507202 14 1 0.000098945 -0.000202211 -0.000175483 15 1 0.000123464 -0.000504897 0.000531354 16 6 0.000081975 0.001482194 -0.000241892 17 1 -0.000182043 0.000294258 -0.000167185 18 1 0.000128452 0.000379665 0.000024336 19 8 0.001871775 -0.003640011 -0.000563745 20 8 -0.003426983 -0.003870809 -0.002381445 21 6 0.001219959 0.005636911 0.000591956 22 1 0.000209820 0.001363181 0.000364980 23 1 0.000316702 -0.000778779 0.000127596 ------------------------------------------------------------------- Cartesian Forces: Max 0.005636911 RMS 0.001226545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004296083 RMS 0.000539300 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00067 0.00218 0.00346 0.00408 Eigenvalues --- 0.01345 0.01452 0.01506 0.01605 0.02303 Eigenvalues --- 0.02451 0.02542 0.02830 0.03219 0.03581 Eigenvalues --- 0.03707 0.04081 0.04363 0.04670 0.05183 Eigenvalues --- 0.05197 0.05466 0.07191 0.07215 0.07506 Eigenvalues --- 0.07545 0.07950 0.08542 0.09214 0.09564 Eigenvalues --- 0.10061 0.10177 0.10664 0.11279 0.11803 Eigenvalues --- 0.11865 0.12657 0.14550 0.18550 0.18975 Eigenvalues --- 0.23696 0.25492 0.25556 0.25833 0.28640 Eigenvalues --- 0.28987 0.29886 0.30409 0.31505 0.31888 Eigenvalues --- 0.31908 0.32747 0.33962 0.35264 0.35272 Eigenvalues --- 0.35972 0.36066 0.37229 0.38793 0.39086 Eigenvalues --- 0.41513 0.41526 0.43835 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.56954 0.55395 -0.17441 0.17438 -0.15939 D67 R13 D3 D33 D54 1 0.15158 -0.12303 -0.11808 0.11762 -0.11322 RFO step: Lambda0=1.512647468D-06 Lambda=-8.99327049D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04328147 RMS(Int)= 0.00128570 Iteration 2 RMS(Cart)= 0.00170480 RMS(Int)= 0.00038954 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00038954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61775 -0.00018 0.00000 -0.00383 -0.00370 2.61405 R2 2.66755 0.00014 0.00000 -0.00077 -0.00044 2.66710 R3 2.05373 -0.00004 0.00000 0.00039 0.00039 2.05412 R4 4.21629 0.00057 0.00000 0.09863 0.09869 4.31498 R5 2.05808 -0.00003 0.00000 -0.00050 -0.00050 2.05758 R6 2.86351 0.00047 0.00000 -0.00048 -0.00044 2.86307 R7 2.60807 0.00011 0.00000 0.00414 0.00433 2.61240 R8 4.48375 -0.00016 0.00000 -0.09919 -0.09941 4.38434 R9 2.05792 0.00001 0.00000 0.00002 0.00002 2.05795 R10 2.85955 0.00030 0.00000 0.00279 0.00269 2.86224 R11 2.05438 0.00001 0.00000 0.00003 0.00003 2.05440 R12 2.04579 -0.00018 0.00000 -0.00176 -0.00176 2.04403 R13 2.61585 0.00003 0.00000 -0.00083 -0.00106 2.61479 R14 2.64819 -0.00041 0.00000 -0.01263 -0.01240 2.63579 R15 2.04207 -0.00007 0.00000 0.00097 0.00097 2.04304 R16 2.62623 -0.00074 0.00000 0.00281 0.00261 2.62884 R17 2.07693 0.00007 0.00000 -0.00051 -0.00051 2.07642 R18 2.07649 0.00002 0.00000 -0.00028 -0.00028 2.07621 R19 2.94588 -0.00142 0.00000 -0.00335 -0.00342 2.94245 R20 2.07421 0.00005 0.00000 0.00054 0.00054 2.07475 R21 2.07601 0.00001 0.00000 0.00038 0.00038 2.07639 R22 2.66494 0.00301 0.00000 0.02096 0.02115 2.68608 R23 2.70489 -0.00430 0.00000 -0.02266 -0.02289 2.68200 R24 2.08894 -0.00036 0.00000 -0.00189 -0.00189 2.08706 R25 2.06467 0.00005 0.00000 0.00181 0.00181 2.06647 A1 2.06079 0.00006 0.00000 0.00540 0.00534 2.06614 A2 2.10136 -0.00001 0.00000 -0.00182 -0.00183 2.09953 A3 2.09125 -0.00001 0.00000 -0.00074 -0.00074 2.09051 A4 1.73450 -0.00017 0.00000 -0.02629 -0.02624 1.70826 A5 2.07154 0.00010 0.00000 0.00604 0.00610 2.07764 A6 2.08660 -0.00019 0.00000 0.00932 0.00857 2.09517 A7 1.71612 0.00016 0.00000 0.01131 0.01140 1.72752 A8 1.68028 -0.00016 0.00000 -0.01955 -0.01946 1.66082 A9 2.02511 0.00017 0.00000 0.00109 0.00104 2.02615 A10 1.65783 0.00009 0.00000 0.02991 0.02993 1.68776 A11 2.07973 0.00002 0.00000 -0.00342 -0.00346 2.07627 A12 2.12666 -0.00029 0.00000 -0.01024 -0.01090 2.11577 A13 1.75806 0.00001 0.00000 -0.01114 -0.01096 1.74710 A14 1.61079 -0.00008 0.00000 0.01493 0.01493 1.62572 A15 2.02102 0.00026 0.00000 0.00121 0.00119 2.02220 A16 2.07499 0.00002 0.00000 -0.00310 -0.00309 2.07190 A17 2.09023 -0.00004 0.00000 -0.00034 -0.00037 2.08985 A18 2.09210 0.00003 0.00000 0.00191 0.00190 2.09400 A19 1.58652 0.00002 0.00000 -0.02522 -0.02497 1.56156 A20 1.89186 0.00003 0.00000 -0.01462 -0.01544 1.87642 A21 1.75680 -0.00012 0.00000 0.01385 0.01491 1.77171 A22 2.20731 -0.00021 0.00000 0.00876 0.00872 2.21603 A23 2.03392 -0.00024 0.00000 -0.00345 -0.00344 2.03049 A24 1.89108 0.00046 0.00000 0.01105 0.01045 1.90152 A25 1.83916 0.00003 0.00000 0.02074 0.02030 1.85946 A26 1.49935 0.00009 0.00000 0.03132 0.03181 1.53116 A27 1.79732 0.00032 0.00000 0.00047 0.00079 1.79811 A28 2.23834 0.00017 0.00000 -0.01153 -0.01224 2.22610 A29 1.90352 -0.00034 0.00000 -0.00164 -0.00258 1.90093 A30 2.04785 -0.00002 0.00000 -0.01268 -0.01282 2.03503 A31 1.91635 0.00007 0.00000 0.00291 0.00308 1.91943 A32 1.89652 0.00000 0.00000 -0.00467 -0.00451 1.89202 A33 1.96542 0.00027 0.00000 0.00284 0.00230 1.96772 A34 1.83054 0.00023 0.00000 0.00553 0.00545 1.83598 A35 1.93946 -0.00017 0.00000 -0.00223 -0.00212 1.93734 A36 1.91023 -0.00041 0.00000 -0.00436 -0.00415 1.90608 A37 1.96396 0.00027 0.00000 0.00535 0.00494 1.96890 A38 1.92870 0.00011 0.00000 -0.00170 -0.00156 1.92714 A39 1.87931 0.00001 0.00000 0.00116 0.00128 1.88059 A40 1.93580 -0.00028 0.00000 0.00014 0.00022 1.93602 A41 1.90901 -0.00029 0.00000 -0.00465 -0.00449 1.90451 A42 1.84205 0.00018 0.00000 -0.00074 -0.00081 1.84124 A43 1.84107 -0.00151 0.00000 0.00547 0.00387 1.84495 A44 1.82373 0.00103 0.00000 0.02593 0.02357 1.84730 A45 1.86365 0.00062 0.00000 0.01050 0.00887 1.87252 A46 1.91641 0.00094 0.00000 0.00201 0.00237 1.91878 A47 1.92666 -0.00080 0.00000 -0.01511 -0.01472 1.91194 A48 1.92038 -0.00150 0.00000 -0.00556 -0.00509 1.91529 A49 1.90036 0.00058 0.00000 0.01280 0.01316 1.91353 A50 1.93500 0.00015 0.00000 -0.00408 -0.00413 1.93087 D1 -1.17583 0.00002 0.00000 0.01145 0.01153 -1.16431 D2 -3.00729 -0.00009 0.00000 0.01220 0.01223 -2.99506 D3 0.61777 -0.00033 0.00000 -0.02525 -0.02536 0.59241 D4 1.70559 0.00017 0.00000 0.02354 0.02360 1.72919 D5 -0.12586 0.00006 0.00000 0.02428 0.02430 -0.10156 D6 -2.78399 -0.00018 0.00000 -0.01317 -0.01328 -2.79728 D7 0.00380 0.00009 0.00000 0.01152 0.01152 0.01532 D8 2.90274 0.00013 0.00000 0.00474 0.00471 2.90745 D9 -2.87918 -0.00005 0.00000 -0.00031 -0.00031 -2.87949 D10 0.01977 -0.00002 0.00000 -0.00710 -0.00713 0.01264 D11 -3.11094 0.00004 0.00000 0.03865 0.03887 -3.07207 D12 0.91768 0.00025 0.00000 0.04447 0.04402 0.96170 D13 -1.06484 -0.00021 0.00000 0.03116 0.03137 -1.03348 D14 -0.99803 0.00015 0.00000 0.04106 0.04126 -0.95677 D15 3.03059 0.00035 0.00000 0.04688 0.04640 3.07699 D16 1.04806 -0.00011 0.00000 0.03357 0.03375 1.08181 D17 1.05333 0.00032 0.00000 0.04010 0.04017 1.09350 D18 -1.20124 0.00053 0.00000 0.04592 0.04531 -1.15592 D19 3.09942 0.00006 0.00000 0.03261 0.03266 3.13208 D20 -0.67640 0.00021 0.00000 0.05550 0.05551 -0.62089 D21 -2.85092 0.00030 0.00000 0.05265 0.05275 -2.79817 D22 1.42864 0.00002 0.00000 0.05378 0.05382 1.48246 D23 1.14791 -0.00014 0.00000 0.01494 0.01475 1.16266 D24 -1.02661 -0.00005 0.00000 0.01209 0.01199 -1.01462 D25 -3.03024 -0.00033 0.00000 0.01322 0.01306 -3.01718 D26 2.93623 -0.00001 0.00000 0.01776 0.01771 2.95394 D27 0.76171 0.00008 0.00000 0.01491 0.01495 0.77666 D28 -1.24192 -0.00020 0.00000 0.01604 0.01602 -1.22590 D29 1.13346 0.00002 0.00000 0.00756 0.00727 1.14073 D30 -1.76522 -0.00001 0.00000 0.01467 0.01443 -1.75079 D31 2.97006 0.00008 0.00000 0.01169 0.01161 2.98168 D32 0.07138 0.00005 0.00000 0.01881 0.01877 0.09015 D33 -0.53896 0.00009 0.00000 -0.02756 -0.02739 -0.56635 D34 2.84555 0.00007 0.00000 -0.02044 -0.02023 2.82531 D35 -1.07722 0.00030 0.00000 0.04578 0.04624 -1.03098 D36 2.96132 0.00009 0.00000 0.04594 0.04570 3.00701 D37 0.91713 0.00007 0.00000 0.05198 0.05149 0.96862 D38 3.09493 0.00026 0.00000 0.04356 0.04410 3.13904 D39 0.85029 0.00005 0.00000 0.04372 0.04356 0.89385 D40 -1.19390 0.00003 0.00000 0.04976 0.04935 -1.14455 D41 1.05643 0.00001 0.00000 0.04042 0.04105 1.09748 D42 -1.18822 -0.00020 0.00000 0.04058 0.04051 -1.14771 D43 3.05078 -0.00022 0.00000 0.04662 0.04630 3.09708 D44 2.59156 -0.00005 0.00000 0.05836 0.05818 2.64974 D45 -1.69870 0.00026 0.00000 0.06393 0.06382 -1.63488 D46 0.42054 -0.00008 0.00000 0.05702 0.05695 0.47749 D47 0.89315 -0.00007 0.00000 0.01477 0.01496 0.90811 D48 2.88608 0.00024 0.00000 0.02034 0.02060 2.90668 D49 -1.27787 -0.00010 0.00000 0.01343 0.01373 -1.26413 D50 -0.90590 -0.00008 0.00000 0.01953 0.01949 -0.88641 D51 1.08702 0.00023 0.00000 0.02510 0.02513 1.11216 D52 -3.07693 -0.00011 0.00000 0.01819 0.01827 -3.05866 D53 0.09183 -0.00026 0.00000 -0.05091 -0.05101 0.04082 D54 1.78544 -0.00005 0.00000 0.00352 0.00321 1.78864 D55 -1.82745 -0.00049 0.00000 -0.06046 -0.06038 -1.88784 D56 -1.74865 -0.00020 0.00000 -0.00889 -0.00864 -1.75729 D57 -0.05504 0.00001 0.00000 0.04554 0.04558 -0.00946 D58 2.61525 -0.00044 0.00000 -0.01844 -0.01801 2.59724 D59 1.98377 -0.00018 0.00000 -0.03662 -0.03630 1.94747 D60 -2.60581 0.00004 0.00000 0.01781 0.01792 -2.58789 D61 0.06448 -0.00041 0.00000 -0.04617 -0.04567 0.01881 D62 2.18606 -0.00032 0.00000 -0.03275 -0.03303 2.15304 D63 -2.41423 -0.00041 0.00000 -0.05521 -0.05469 -2.46892 D64 0.20295 -0.00045 0.00000 -0.02655 -0.02631 0.17663 D65 -2.24683 0.00019 0.00000 0.06962 0.07067 -2.17616 D66 -0.29966 0.00024 0.00000 0.09256 0.09291 -0.20676 D67 2.42889 -0.00008 0.00000 0.03643 0.03695 2.46583 D68 0.15970 -0.00006 0.00000 -0.06630 -0.06634 0.09336 D69 2.33031 0.00007 0.00000 -0.06444 -0.06453 2.26579 D70 -1.92818 -0.00005 0.00000 -0.06804 -0.06806 -1.99624 D71 -1.99855 -0.00022 0.00000 -0.07055 -0.07048 -2.06903 D72 0.17206 -0.00010 0.00000 -0.06868 -0.06867 0.10340 D73 2.19676 -0.00021 0.00000 -0.07228 -0.07220 2.12456 D74 2.27112 -0.00016 0.00000 -0.07340 -0.07342 2.19769 D75 -1.84146 -0.00003 0.00000 -0.07153 -0.07161 -1.91306 D76 0.18324 -0.00015 0.00000 -0.07513 -0.07514 0.10810 D77 -0.38741 0.00049 0.00000 0.08460 0.08441 -0.30300 D78 1.69409 -0.00042 0.00000 0.08516 0.08482 1.77891 D79 -2.45055 -0.00014 0.00000 0.07134 0.07156 -2.37899 D80 0.42394 -0.00035 0.00000 -0.10909 -0.10919 0.31475 D81 -1.65498 -0.00102 0.00000 -0.11459 -0.11441 -1.76940 D82 2.50422 -0.00063 0.00000 -0.11425 -0.11451 2.38971 Item Value Threshold Converged? Maximum Force 0.004296 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.171446 0.001800 NO RMS Displacement 0.043434 0.001200 NO Predicted change in Energy=-5.479211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768409 -0.698463 1.527876 2 6 0 1.083659 -1.360983 0.355188 3 6 0 1.134324 1.371609 0.362294 4 6 0 0.804463 0.712442 1.531817 5 1 0 0.283356 -1.228362 2.343649 6 1 0 0.357103 1.261036 2.356920 7 6 0 -0.706969 -0.673465 -0.883701 8 1 0 -0.372909 -1.302923 -1.697430 9 6 0 -0.726256 0.709803 -0.855525 10 1 0 -0.405577 1.389148 -1.633018 11 1 0 1.018073 2.453411 0.315906 12 1 0 0.927144 -2.436956 0.297529 13 6 0 2.103874 0.768001 -0.632560 14 1 0 1.874022 1.126415 -1.645504 15 1 0 3.109826 1.151271 -0.412854 16 6 0 2.126352 -0.788126 -0.582932 17 1 0 2.012385 -1.214210 -1.588352 18 1 0 3.112427 -1.122833 -0.232307 19 8 0 -1.772660 -1.156857 -0.124688 20 8 0 -1.787322 1.129902 -0.059992 21 6 0 -2.579981 -0.024686 0.169998 22 1 0 -3.463073 -0.008985 -0.493066 23 1 0 -2.886472 -0.057008 1.219201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383297 0.000000 3 C 2.403679 2.733071 0.000000 4 C 1.411371 2.400312 1.382423 0.000000 5 H 1.086994 2.147569 3.377834 2.167335 0.000000 6 H 2.167054 3.377839 2.143556 1.087144 2.490525 7 C 2.827201 2.283392 3.020793 3.168578 3.421175 8 H 3.474274 2.517579 3.696936 3.984462 4.094700 9 C 3.146082 3.004958 2.320092 2.835931 3.874340 10 H 3.965805 3.705943 2.520490 3.455185 4.810392 11 H 3.386076 3.815160 1.089018 2.134254 4.266966 12 H 2.135722 1.088825 3.814746 3.384852 2.462066 13 C 2.932826 2.559113 1.514630 2.525091 4.019648 14 H 3.823990 3.288555 2.153723 3.377972 4.897809 15 H 3.559519 3.317628 2.133544 3.047788 4.609760 16 C 2.511485 1.515072 2.557739 2.910542 3.486448 17 H 3.394753 2.159032 3.355960 3.860895 4.295390 18 H 2.961884 2.125504 3.238624 3.436141 3.827575 19 O 3.065636 2.903534 3.883407 3.588850 3.213255 20 O 3.520795 3.823534 2.961884 3.070093 3.953050 21 C 3.675530 3.904132 3.972741 3.721876 3.791081 22 H 4.739728 4.818735 4.875832 4.778333 4.854850 23 H 3.723559 4.267178 4.352245 3.783223 3.561497 6 7 8 9 10 6 H 0.000000 7 C 3.921245 0.000000 8 H 4.852274 1.081652 0.000000 9 C 3.434723 1.383689 2.210142 0.000000 10 H 4.064197 2.215104 2.693040 1.081129 0.000000 11 H 2.454460 3.767250 4.483124 2.730402 2.637752 12 H 4.270970 2.678718 2.637429 3.737025 4.488009 13 C 3.497325 3.168870 3.399578 2.839496 2.772018 14 H 4.282354 3.237503 3.309544 2.749377 2.294723 15 H 3.906555 4.256675 4.450017 3.886691 3.728732 16 C 3.996503 2.851547 2.784499 3.233492 3.500553 17 H 4.942871 2.860738 2.389434 3.426224 3.553309 18 H 4.469758 3.900517 3.785048 4.299121 4.544050 19 O 4.066998 1.394799 2.110487 2.261305 3.259772 20 O 3.233762 2.257828 3.255827 1.391121 2.109701 21 C 3.881001 2.244853 3.161067 2.242201 3.158769 22 H 4.932456 2.861859 3.560040 2.852754 3.550007 23 H 3.681361 3.090703 4.046856 3.091766 4.047389 11 12 13 14 15 11 H 0.000000 12 H 4.891246 0.000000 13 C 2.217918 3.538574 0.000000 14 H 2.518073 4.167681 1.098794 0.000000 15 H 2.569453 4.259591 1.098683 1.745639 0.000000 16 C 3.541716 2.220800 1.557080 2.204132 2.181148 17 H 4.250446 2.495877 2.202514 2.345408 2.860362 18 H 4.180475 2.604440 2.180054 2.930851 2.281261 19 O 4.584358 3.017592 4.357812 4.563386 5.408249 20 O 3.124614 4.496512 3.949710 3.989899 4.909890 21 C 4.371297 4.258549 4.817774 4.945626 5.839219 22 H 5.176726 5.078788 5.622639 5.576901 6.675000 23 H 4.729018 4.588823 5.386391 5.680609 6.330807 16 17 18 19 20 16 C 0.000000 17 H 1.097910 0.000000 18 H 1.098777 1.748514 0.000000 19 O 3.943126 4.058591 4.886391 0.000000 20 O 4.389663 4.718952 5.395558 2.287721 0.000000 21 C 4.826936 5.059306 5.811307 1.421414 1.419252 22 H 5.644184 5.712517 6.674268 2.076249 2.071898 23 H 5.376860 5.763702 6.263358 2.063076 2.062333 21 22 23 21 C 0.000000 22 H 1.104424 0.000000 23 H 1.093530 1.807383 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 -0.792609 0.668942 1.480689 2 6 0 -1.068869 1.360403 0.314895 3 6 0 -1.139115 -1.371168 0.257759 4 6 0 -0.838777 -0.741364 1.451173 5 1 0 -0.327767 1.176360 2.322119 6 1 0 -0.419538 -1.312048 2.276061 7 6 0 0.752148 0.687375 -0.887105 8 1 0 0.446401 1.337761 -1.695490 9 6 0 0.760787 -0.696284 -0.890165 10 1 0 0.458069 -1.355251 -1.692016 11 1 0 -1.029244 -2.452503 0.189917 12 1 0 -0.903108 2.436162 0.286522 13 6 0 -2.074977 -0.737570 -0.750617 14 1 0 -1.818277 -1.074615 -1.764448 15 1 0 -3.089595 -1.117920 -0.568985 16 6 0 -2.087844 0.817152 -0.665927 17 1 0 -1.941627 1.265107 -1.657574 18 1 0 -3.081310 1.151438 -0.336398 19 8 0 1.798691 1.145083 -0.086658 20 8 0 1.795230 -1.142601 -0.074110 21 6 0 2.589032 0.000267 0.205191 22 1 0 3.490923 -0.007196 -0.432217 23 1 0 2.865064 0.006325 1.263292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542176 0.9988126 0.9272895 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 649.1624073540 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999539 0.028924 -0.000076 -0.009185 Ang= 3.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490519633 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.000014759 -0.000101212 -0.000092744 2 6 0.000129380 0.000007024 0.000046280 3 6 0.000028599 -0.000081657 0.000059272 4 6 0.000003661 0.000137034 -0.000064500 5 1 0.000020178 -0.000019079 0.000011709 6 1 -0.000011880 0.000003551 -0.000017868 7 6 -0.000072575 0.000038859 0.000006815 8 1 0.000054498 -0.000036418 0.000037139 9 6 -0.000061745 -0.000381114 -0.000095733 10 1 0.000040953 -0.000023503 0.000009337 11 1 -0.000115143 -0.000020466 -0.000078616 12 1 0.000053539 -0.000006798 0.000047360 13 6 -0.000092454 0.000044519 -0.000061047 14 1 0.000180943 0.000071745 -0.000001472 15 1 -0.000015996 -0.000050541 0.000139954 16 6 0.000027971 0.000029340 0.000099936 17 1 -0.000137890 0.000069686 0.000017061 18 1 0.000034891 -0.000081806 -0.000137977 19 8 -0.000400881 0.000811728 -0.000081765 20 8 0.000586468 0.000855615 0.000257477 21 6 -0.000117930 -0.001110305 -0.000138739 22 1 -0.000171223 -0.000304049 0.000049911 23 1 0.000051394 0.000147847 -0.000011790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110305 RMS 0.000234431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821101 RMS 0.000108575 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00105 0.00277 0.00351 0.00489 Eigenvalues --- 0.01345 0.01453 0.01507 0.01605 0.02304 Eigenvalues --- 0.02452 0.02543 0.02833 0.03220 0.03583 Eigenvalues --- 0.03708 0.04083 0.04363 0.04673 0.05188 Eigenvalues --- 0.05203 0.05473 0.07198 0.07222 0.07507 Eigenvalues --- 0.07551 0.07954 0.08545 0.09239 0.09577 Eigenvalues --- 0.10099 0.10197 0.10666 0.11296 0.11810 Eigenvalues --- 0.11869 0.12705 0.14567 0.18626 0.19002 Eigenvalues --- 0.23937 0.25536 0.25783 0.25873 0.28678 Eigenvalues --- 0.29336 0.29893 0.30415 0.31510 0.31910 Eigenvalues --- 0.31988 0.32749 0.33969 0.35265 0.35274 Eigenvalues --- 0.35973 0.36067 0.37384 0.38794 0.39112 Eigenvalues --- 0.41539 0.41605 0.43850 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.57084 0.55268 0.17512 -0.17241 -0.16062 D67 R13 D3 D33 D46 1 0.15423 -0.12361 -0.11915 0.11643 -0.11203 RFO step: Lambda0=3.491892242D-07 Lambda=-9.37102964D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02229067 RMS(Int)= 0.00028970 Iteration 2 RMS(Cart)= 0.00036123 RMS(Int)= 0.00008019 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61405 -0.00009 0.00000 -0.00086 -0.00083 2.61322 R2 2.66710 0.00006 0.00000 0.00017 0.00024 2.66734 R3 2.05412 0.00001 0.00000 0.00019 0.00019 2.05431 R4 4.31498 0.00011 0.00000 0.02658 0.02657 4.34155 R5 2.05758 0.00000 0.00000 0.00010 0.00010 2.05768 R6 2.86307 -0.00003 0.00000 -0.00082 -0.00083 2.86224 R7 2.61240 -0.00011 0.00000 0.00061 0.00064 2.61304 R8 4.38434 -0.00003 0.00000 -0.02998 -0.02999 4.35435 R9 2.05795 0.00000 0.00000 -0.00010 -0.00010 2.05784 R10 2.86224 -0.00003 0.00000 -0.00019 -0.00021 2.86202 R11 2.05440 -0.00001 0.00000 -0.00012 -0.00012 2.05428 R12 2.04403 0.00001 0.00000 -0.00044 -0.00044 2.04359 R13 2.61479 -0.00017 0.00000 -0.00072 -0.00079 2.61400 R14 2.63579 -0.00005 0.00000 -0.00291 -0.00291 2.63288 R15 2.04304 -0.00001 0.00000 0.00044 0.00044 2.04348 R16 2.62884 0.00013 0.00000 0.00280 0.00278 2.63161 R17 2.07642 -0.00001 0.00000 -0.00058 -0.00058 2.07584 R18 2.07621 0.00000 0.00000 0.00000 0.00000 2.07621 R19 2.94245 0.00000 0.00000 0.00108 0.00104 2.94350 R20 2.07475 -0.00003 0.00000 0.00040 0.00040 2.07515 R21 2.07639 0.00001 0.00000 -0.00001 -0.00001 2.07638 R22 2.68608 -0.00067 0.00000 -0.00386 -0.00382 2.68226 R23 2.68200 0.00082 0.00000 0.00513 0.00515 2.68715 R24 2.08706 0.00010 0.00000 0.00014 0.00014 2.08720 R25 2.06647 -0.00003 0.00000 0.00019 0.00019 2.06666 A1 2.06614 0.00000 0.00000 0.00184 0.00175 2.06789 A2 2.09953 -0.00002 0.00000 -0.00185 -0.00180 2.09773 A3 2.09051 0.00001 0.00000 -0.00008 -0.00003 2.09048 A4 1.70826 -0.00005 0.00000 -0.00650 -0.00645 1.70181 A5 2.07764 -0.00002 0.00000 -0.00027 -0.00025 2.07739 A6 2.09517 0.00001 0.00000 0.00678 0.00660 2.10177 A7 1.72752 0.00002 0.00000 0.00574 0.00576 1.73328 A8 1.66082 0.00004 0.00000 -0.01061 -0.01065 1.65017 A9 2.02615 0.00001 0.00000 -0.00150 -0.00142 2.02473 A10 1.68776 -0.00004 0.00000 0.00840 0.00845 1.69621 A11 2.07627 0.00001 0.00000 0.00042 0.00045 2.07672 A12 2.11577 0.00001 0.00000 -0.00565 -0.00587 2.10989 A13 1.74710 -0.00003 0.00000 -0.00845 -0.00842 1.73868 A14 1.62572 0.00006 0.00000 0.01222 0.01218 1.63790 A15 2.02220 -0.00002 0.00000 0.00026 0.00036 2.02256 A16 2.07190 -0.00001 0.00000 -0.00218 -0.00227 2.06963 A17 2.08985 0.00002 0.00000 0.00035 0.00040 2.09026 A18 2.09400 0.00000 0.00000 0.00163 0.00167 2.09567 A19 1.56156 -0.00002 0.00000 -0.01182 -0.01175 1.54981 A20 1.87642 -0.00002 0.00000 -0.00634 -0.00650 1.86992 A21 1.77171 0.00004 0.00000 0.01011 0.01021 1.78192 A22 2.21603 0.00002 0.00000 0.00428 0.00420 2.22023 A23 2.03049 0.00003 0.00000 0.00094 0.00097 2.03145 A24 1.90152 -0.00004 0.00000 0.00025 0.00025 1.90177 A25 1.85946 0.00004 0.00000 0.00740 0.00725 1.86671 A26 1.53116 -0.00002 0.00000 0.01032 0.01041 1.54157 A27 1.79811 -0.00011 0.00000 -0.00784 -0.00774 1.79037 A28 2.22610 -0.00003 0.00000 -0.00467 -0.00475 2.22134 A29 1.90093 0.00007 0.00000 0.00090 0.00089 1.90182 A30 2.03503 -0.00001 0.00000 -0.00236 -0.00235 2.03268 A31 1.91943 0.00001 0.00000 0.00171 0.00186 1.92129 A32 1.89202 -0.00001 0.00000 -0.00373 -0.00360 1.88842 A33 1.96772 -0.00001 0.00000 0.00124 0.00079 1.96851 A34 1.83598 -0.00001 0.00000 0.00112 0.00105 1.83704 A35 1.93734 0.00000 0.00000 -0.00034 -0.00022 1.93712 A36 1.90608 0.00001 0.00000 -0.00013 0.00002 1.90610 A37 1.96890 -0.00001 0.00000 0.00087 0.00042 1.96933 A38 1.92714 0.00001 0.00000 -0.00285 -0.00270 1.92444 A39 1.88059 0.00000 0.00000 0.00284 0.00297 1.88356 A40 1.93602 -0.00002 0.00000 0.00016 0.00028 1.93631 A41 1.90451 0.00003 0.00000 0.00094 0.00108 1.90559 A42 1.84124 -0.00001 0.00000 -0.00201 -0.00207 1.83917 A43 1.84495 0.00031 0.00000 0.00412 0.00406 1.84900 A44 1.84730 -0.00023 0.00000 0.00022 0.00011 1.84741 A45 1.87252 -0.00012 0.00000 0.00048 0.00045 1.87297 A46 1.91878 -0.00016 0.00000 -0.00163 -0.00161 1.91716 A47 1.91194 0.00011 0.00000 0.00204 0.00204 1.91398 A48 1.91529 0.00037 0.00000 0.00334 0.00335 1.91864 A49 1.91353 -0.00015 0.00000 -0.00303 -0.00303 1.91050 A50 1.93087 -0.00005 0.00000 -0.00115 -0.00115 1.92972 D1 -1.16431 0.00001 0.00000 0.00832 0.00837 -1.15594 D2 -2.99506 0.00002 0.00000 0.00561 0.00558 -2.98947 D3 0.59241 0.00002 0.00000 -0.00652 -0.00661 0.58581 D4 1.72919 0.00000 0.00000 0.00797 0.00803 1.73722 D5 -0.10156 0.00001 0.00000 0.00526 0.00525 -0.09632 D6 -2.79728 0.00001 0.00000 -0.00688 -0.00694 -2.80422 D7 0.01532 -0.00003 0.00000 -0.00805 -0.00805 0.00727 D8 2.90745 -0.00002 0.00000 -0.00870 -0.00868 2.89877 D9 -2.87949 -0.00002 0.00000 -0.00744 -0.00745 -2.88694 D10 0.01264 -0.00001 0.00000 -0.00809 -0.00808 0.00456 D11 -3.07207 0.00004 0.00000 0.01928 0.01930 -3.05277 D12 0.96170 0.00003 0.00000 0.02092 0.02086 0.98256 D13 -1.03348 0.00007 0.00000 0.01854 0.01854 -1.01494 D14 -0.95677 0.00001 0.00000 0.01872 0.01877 -0.93801 D15 3.07699 0.00000 0.00000 0.02036 0.02033 3.09732 D16 1.08181 0.00004 0.00000 0.01798 0.01800 1.09982 D17 1.09350 0.00004 0.00000 0.01585 0.01594 1.10944 D18 -1.15592 0.00003 0.00000 0.01749 0.01751 -1.13842 D19 3.13208 0.00006 0.00000 0.01511 0.01518 -3.13592 D20 -0.62089 0.00002 0.00000 0.04167 0.04168 -0.57921 D21 -2.79817 0.00005 0.00000 0.04301 0.04307 -2.75510 D22 1.48246 0.00006 0.00000 0.04530 0.04530 1.52776 D23 1.16266 -0.00001 0.00000 0.02901 0.02894 1.19160 D24 -1.01462 0.00002 0.00000 0.03035 0.03033 -0.98429 D25 -3.01718 0.00002 0.00000 0.03264 0.03256 -2.98462 D26 2.95394 0.00003 0.00000 0.02966 0.02963 2.98357 D27 0.77666 0.00006 0.00000 0.03100 0.03102 0.80768 D28 -1.22590 0.00006 0.00000 0.03329 0.03326 -1.19265 D29 1.14073 0.00005 0.00000 0.00747 0.00743 1.14816 D30 -1.75079 0.00004 0.00000 0.00831 0.00825 -1.74254 D31 2.98168 -0.00001 0.00000 0.00275 0.00278 2.98446 D32 0.09015 -0.00002 0.00000 0.00359 0.00360 0.09376 D33 -0.56635 0.00000 0.00000 -0.01116 -0.01108 -0.57743 D34 2.82531 -0.00001 0.00000 -0.01032 -0.01025 2.81506 D35 -1.03098 -0.00002 0.00000 0.02063 0.02067 -1.01031 D36 3.00701 0.00001 0.00000 0.02061 0.02058 3.02759 D37 0.96862 0.00003 0.00000 0.02113 0.02111 0.98973 D38 3.13904 -0.00001 0.00000 0.01992 0.01995 -3.12420 D39 0.89385 0.00002 0.00000 0.01990 0.01985 0.91370 D40 -1.14455 0.00004 0.00000 0.02042 0.02039 -1.12416 D41 1.09748 0.00000 0.00000 0.01816 0.01815 1.11563 D42 -1.14771 0.00003 0.00000 0.01813 0.01805 -1.12965 D43 3.09708 0.00005 0.00000 0.01866 0.01859 3.11567 D44 2.64974 0.00005 0.00000 0.04737 0.04730 2.69704 D45 -1.63488 0.00004 0.00000 0.04755 0.04755 -1.58733 D46 0.47749 0.00004 0.00000 0.04561 0.04560 0.52310 D47 0.90811 0.00006 0.00000 0.03073 0.03074 0.93885 D48 2.90668 0.00005 0.00000 0.03091 0.03100 2.93768 D49 -1.26413 0.00005 0.00000 0.02897 0.02905 -1.23509 D50 -0.88641 0.00007 0.00000 0.03395 0.03393 -0.85248 D51 1.11216 0.00006 0.00000 0.03414 0.03418 1.14634 D52 -3.05866 0.00006 0.00000 0.03219 0.03223 -3.02643 D53 0.04082 -0.00002 0.00000 -0.02463 -0.02463 0.01619 D54 1.78864 -0.00002 0.00000 -0.00672 -0.00680 1.78184 D55 -1.88784 0.00005 0.00000 -0.01956 -0.01961 -1.90744 D56 -1.75729 0.00002 0.00000 -0.00547 -0.00540 -1.76269 D57 -0.00946 0.00002 0.00000 0.01244 0.01244 0.00297 D58 2.59724 0.00009 0.00000 -0.00040 -0.00037 2.59687 D59 1.94747 0.00000 0.00000 -0.01588 -0.01586 1.93161 D60 -2.58789 -0.00001 0.00000 0.00202 0.00197 -2.58592 D61 0.01881 0.00007 0.00000 -0.01082 -0.01084 0.00798 D62 2.15304 0.00003 0.00000 -0.00279 -0.00291 2.15013 D63 -2.46892 0.00003 0.00000 -0.01086 -0.01084 -2.47977 D64 0.17663 0.00005 0.00000 -0.00044 -0.00044 0.17619 D65 -2.17616 -0.00004 0.00000 0.01337 0.01349 -2.16267 D66 -0.20676 -0.00002 0.00000 0.01840 0.01839 -0.18837 D67 2.46583 0.00004 0.00000 0.00620 0.00616 2.47200 D68 0.09336 -0.00005 0.00000 -0.05639 -0.05639 0.03696 D69 2.26579 -0.00006 0.00000 -0.05938 -0.05943 2.20636 D70 -1.99624 -0.00006 0.00000 -0.06117 -0.06115 -2.05738 D71 -2.06903 -0.00006 0.00000 -0.05931 -0.05926 -2.12829 D72 0.10340 -0.00008 0.00000 -0.06229 -0.06229 0.04111 D73 2.12456 -0.00008 0.00000 -0.06408 -0.06401 2.06055 D74 2.19769 -0.00006 0.00000 -0.06039 -0.06042 2.13727 D75 -1.91306 -0.00007 0.00000 -0.06338 -0.06345 -1.97652 D76 0.10810 -0.00007 0.00000 -0.06517 -0.06517 0.04293 D77 -0.30300 -0.00004 0.00000 0.01186 0.01185 -0.29115 D78 1.77891 0.00024 0.00000 0.01524 0.01524 1.79415 D79 -2.37899 0.00014 0.00000 0.01408 0.01409 -2.36490 D80 0.31475 0.00002 0.00000 -0.01898 -0.01895 0.29580 D81 -1.76940 0.00008 0.00000 -0.01917 -0.01915 -1.78855 D82 2.38971 0.00000 0.00000 -0.01793 -0.01792 2.37179 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.107639 0.001800 NO RMS Displacement 0.022285 0.001200 NO Predicted change in Energy=-5.004705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777190 -0.702767 1.529043 2 6 0 1.098925 -1.364910 0.358422 3 6 0 1.115162 1.367519 0.357927 4 6 0 0.790148 0.708671 1.529387 5 1 0 0.303048 -1.238496 2.347550 6 1 0 0.329594 1.252361 2.350384 7 6 0 -0.713001 -0.684111 -0.879203 8 1 0 -0.379687 -1.329706 -1.680191 9 6 0 -0.718493 0.699094 -0.866965 10 1 0 -0.393037 1.362300 -1.656635 11 1 0 0.984742 2.447405 0.306170 12 1 0 0.954298 -2.442776 0.304233 13 6 0 2.110507 0.774261 -0.617313 14 1 0 1.917114 1.152303 -1.630405 15 1 0 3.110612 1.146484 -0.355894 16 6 0 2.121425 -0.783182 -0.595624 17 1 0 1.975117 -1.190807 -1.604735 18 1 0 3.114490 -1.132914 -0.281281 19 8 0 -1.780535 -1.147909 -0.113415 20 8 0 -1.782919 1.140582 -0.085048 21 6 0 -2.578397 -0.009474 0.173038 22 1 0 -3.470849 -0.003716 -0.477662 23 1 0 -2.871254 -0.021030 1.226663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382859 0.000000 3 C 2.402462 2.732477 0.000000 4 C 1.411498 2.401299 1.382763 0.000000 5 H 1.087092 2.146167 3.377787 2.167514 0.000000 6 H 2.167365 3.377853 2.144822 1.087081 2.491000 7 C 2.832078 2.297450 3.013612 3.162373 3.428066 8 H 3.468515 2.518626 3.696420 3.978050 4.086214 9 C 3.153274 3.010763 2.304224 2.831712 3.889847 10 H 3.972717 3.704603 2.516576 3.460910 4.825161 11 H 3.385570 3.814382 1.088963 2.134789 4.268232 12 H 2.135218 1.088876 3.814068 3.385198 2.459586 13 C 2.926806 2.559572 1.514517 2.521106 4.013541 14 H 3.837033 3.310774 2.154741 3.383955 4.913782 15 H 3.523858 3.296093 2.130779 3.021675 4.569372 16 C 2.515481 1.514634 2.558778 2.917807 3.489424 17 H 3.390247 2.156851 3.337154 3.851609 4.291695 18 H 2.987519 2.127333 3.264669 3.474554 3.850469 19 O 3.072096 2.925921 3.864532 3.571288 3.225814 20 O 3.543639 3.844369 2.940510 3.068162 3.991090 21 C 3.685019 3.923554 3.946223 3.701690 3.813362 22 H 4.749881 4.840942 4.859012 4.763595 4.873275 23 H 3.723888 4.280441 4.309790 3.745660 3.579778 6 7 8 9 10 6 H 0.000000 7 C 3.907322 0.000000 8 H 4.838976 1.081421 0.000000 9 C 3.428692 1.383270 2.211822 0.000000 10 H 4.073142 2.212369 2.692142 1.081361 0.000000 11 H 2.456860 3.754175 4.480386 2.708107 2.632173 12 H 4.269781 2.696908 2.637496 3.747171 4.487641 13 C 3.493917 3.188672 3.428914 2.840989 2.773754 14 H 4.286830 3.294575 3.382032 2.781126 2.319824 15 H 3.881908 4.271411 4.479673 3.888882 3.743536 16 C 4.004130 2.850299 2.780384 3.214950 3.471507 17 H 4.931509 2.830038 2.360103 3.372175 3.482700 18 H 4.513407 3.899823 3.768945 4.288478 4.518898 19 O 4.035375 1.393259 2.109553 2.259910 3.256967 20 O 3.225916 2.259405 3.258199 1.392590 2.109696 21 C 3.845709 2.245451 3.164142 2.245644 3.163110 22 H 4.900913 2.868780 3.572059 2.867222 3.567758 23 H 3.623494 3.087459 4.046027 3.088079 4.045809 11 12 13 14 15 11 H 0.000000 12 H 4.890277 0.000000 13 C 2.218012 3.540536 0.000000 14 H 2.509368 4.194572 1.098486 0.000000 15 H 2.578768 4.238898 1.098682 1.746096 0.000000 16 C 3.541465 2.219500 1.557633 2.204228 2.181645 17 H 4.227172 2.500731 2.203367 2.343969 2.883034 18 H 4.207090 2.593260 2.181334 2.911367 2.280622 19 O 4.555118 3.054574 4.369080 4.611382 5.407991 20 O 3.085577 4.525964 3.946677 4.009801 4.901024 21 C 4.330120 4.291632 4.819203 4.981140 5.829309 22 H 5.145355 5.112954 5.637045 5.629861 6.682321 23 H 4.670030 4.620669 5.371283 5.698071 6.296848 16 17 18 19 20 16 C 0.000000 17 H 1.098120 0.000000 18 H 1.098773 1.747298 0.000000 19 O 3.948525 4.041138 4.897926 0.000000 20 O 4.382403 4.676286 5.402953 2.288668 0.000000 21 C 4.824707 5.028967 5.820437 1.419392 1.421979 22 H 5.647567 5.686653 6.684336 2.073407 2.076697 23 H 5.369213 5.733454 6.272106 2.062845 2.062620 21 22 23 21 C 0.000000 22 H 1.104497 0.000000 23 H 1.093628 1.806803 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 -0.806138 0.692709 1.472320 2 6 0 -1.091905 1.364496 0.297868 3 6 0 -1.113538 -1.367806 0.275823 4 6 0 -0.821899 -0.718658 1.461398 5 1 0 -0.355275 1.221112 2.308552 6 1 0 -0.386832 -1.269630 2.291393 7 6 0 0.754371 0.689184 -0.891038 8 1 0 0.446100 1.341622 -1.696498 9 6 0 0.756757 -0.694083 -0.889311 10 1 0 0.453412 -1.350508 -1.693320 11 1 0 -0.983790 -2.447550 0.219605 12 1 0 -0.943606 2.442424 0.256279 13 6 0 -2.078517 -0.764907 -0.723722 14 1 0 -1.856088 -1.135614 -1.733559 15 1 0 -3.086632 -1.136909 -0.494766 16 6 0 -2.086982 0.792345 -0.690353 17 1 0 -1.910176 1.207354 -1.691541 18 1 0 -3.088188 1.141855 -0.402724 19 8 0 1.799780 1.144751 -0.090569 20 8 0 1.796788 -1.143890 -0.079794 21 6 0 2.586590 0.002398 0.210483 22 1 0 3.497826 -0.000355 -0.413661 23 1 0 2.848276 0.005246 1.272338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530784 0.9988551 0.9273432 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 649.1089150661 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006692 -0.000177 -0.002254 Ang= 0.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574223 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 -0.000067715 0.000102102 0.000023858 2 6 -0.000018251 -0.000038515 0.000019829 3 6 -0.000042776 0.000062669 -0.000025142 4 6 0.000012667 -0.000078400 0.000013167 5 1 0.000002732 0.000015244 0.000000541 6 1 -0.000002900 -0.000001868 0.000007076 7 6 -0.000019564 -0.000058013 0.000061208 8 1 -0.000079837 0.000020877 -0.000031994 9 6 -0.000174082 0.000237397 0.000036560 10 1 0.000045511 0.000007964 0.000021688 11 1 -0.000026367 0.000002849 0.000017788 12 1 0.000031986 -0.000010449 0.000020970 13 6 0.000032583 -0.000043743 -0.000019580 14 1 0.000045146 0.000005146 -0.000022214 15 1 0.000005675 -0.000047342 0.000078842 16 6 0.000008843 0.000026852 -0.000044745 17 1 -0.000070150 0.000015997 -0.000023015 18 1 0.000011297 0.000011235 -0.000055158 19 8 0.000419606 -0.000489572 0.000108379 20 8 -0.000180611 -0.000607007 -0.000115181 21 6 0.000053143 0.000764015 -0.000091507 22 1 0.000017138 0.000190142 0.000011791 23 1 -0.000004075 -0.000087580 0.000006840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764015 RMS 0.000154487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543568 RMS 0.000072055 Search for a saddle point. Step number 17 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 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00066 0.00249 0.00354 0.00508 Eigenvalues --- 0.01346 0.01453 0.01505 0.01605 0.02304 Eigenvalues --- 0.02453 0.02550 0.02833 0.03219 0.03574 Eigenvalues --- 0.03684 0.04083 0.04363 0.04676 0.05189 Eigenvalues --- 0.05203 0.05474 0.07201 0.07223 0.07508 Eigenvalues --- 0.07551 0.07958 0.08545 0.09245 0.09582 Eigenvalues --- 0.10132 0.10230 0.10667 0.11337 0.11810 Eigenvalues --- 0.11869 0.12721 0.14573 0.18654 0.19004 Eigenvalues --- 0.24077 0.25546 0.25837 0.25892 0.28689 Eigenvalues --- 0.29395 0.29895 0.30417 0.31511 0.31911 Eigenvalues --- 0.31999 0.32752 0.33974 0.35266 0.35274 Eigenvalues --- 0.35973 0.36067 0.37434 0.38795 0.39122 Eigenvalues --- 0.41546 0.41627 0.43851 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56906 0.55433 0.17649 -0.17165 -0.15928 D67 R13 D3 D33 D56 1 0.15320 -0.12366 -0.11949 0.11610 0.11325 RFO step: Lambda0=6.194539680D-08 Lambda=-2.25903080D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01328118 RMS(Int)= 0.00010295 Iteration 2 RMS(Cart)= 0.00013009 RMS(Int)= 0.00002874 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61322 0.00006 0.00000 -0.00042 -0.00041 2.61282 R2 2.66734 -0.00007 0.00000 0.00006 0.00007 2.66742 R3 2.05431 -0.00001 0.00000 0.00000 0.00000 2.05431 R4 4.34155 -0.00006 0.00000 0.01269 0.01268 4.35424 R5 2.05768 0.00000 0.00000 0.00007 0.00007 2.05774 R6 2.86224 0.00004 0.00000 -0.00018 -0.00019 2.86206 R7 2.61304 0.00003 0.00000 0.00015 0.00016 2.61320 R8 4.35435 -0.00001 0.00000 -0.01053 -0.01054 4.34382 R9 2.05784 0.00001 0.00000 -0.00004 -0.00004 2.05780 R10 2.86202 0.00005 0.00000 0.00016 0.00016 2.86218 R11 2.05428 0.00001 0.00000 -0.00001 -0.00001 2.05428 R12 2.04359 -0.00001 0.00000 -0.00012 -0.00012 2.04347 R13 2.61400 0.00009 0.00000 0.00015 0.00012 2.61412 R14 2.63288 -0.00007 0.00000 -0.00098 -0.00099 2.63189 R15 2.04348 0.00000 0.00000 0.00013 0.00013 2.04361 R16 2.63161 -0.00024 0.00000 0.00053 0.00053 2.63214 R17 2.07584 0.00001 0.00000 -0.00027 -0.00027 2.07556 R18 2.07621 0.00001 0.00000 0.00005 0.00005 2.07625 R19 2.94350 -0.00004 0.00000 0.00036 0.00035 2.94385 R20 2.07515 0.00002 0.00000 0.00034 0.00034 2.07549 R21 2.07638 -0.00001 0.00000 -0.00007 -0.00007 2.07631 R22 2.68226 0.00047 0.00000 0.00318 0.00319 2.68545 R23 2.68715 -0.00054 0.00000 -0.00348 -0.00346 2.68369 R24 2.08720 -0.00002 0.00000 -0.00003 -0.00003 2.08717 R25 2.06666 0.00001 0.00000 -0.00002 -0.00002 2.06664 A1 2.06789 0.00000 0.00000 0.00111 0.00108 2.06896 A2 2.09773 0.00001 0.00000 -0.00095 -0.00093 2.09680 A3 2.09048 -0.00001 0.00000 -0.00025 -0.00023 2.09025 A4 1.70181 -0.00001 0.00000 -0.00399 -0.00397 1.69784 A5 2.07739 0.00001 0.00000 0.00001 0.00002 2.07741 A6 2.10177 0.00000 0.00000 0.00411 0.00404 2.10582 A7 1.73328 0.00001 0.00000 0.00304 0.00305 1.73633 A8 1.65017 -0.00001 0.00000 -0.00635 -0.00637 1.64380 A9 2.02473 0.00000 0.00000 -0.00099 -0.00096 2.02378 A10 1.69621 -0.00001 0.00000 0.00376 0.00378 1.69999 A11 2.07672 -0.00001 0.00000 0.00008 0.00009 2.07681 A12 2.10989 -0.00001 0.00000 -0.00353 -0.00359 2.10630 A13 1.73868 0.00001 0.00000 -0.00340 -0.00339 1.73529 A14 1.63790 0.00000 0.00000 0.00589 0.00587 1.64377 A15 2.02256 0.00003 0.00000 0.00083 0.00087 2.02343 A16 2.06963 0.00002 0.00000 -0.00081 -0.00085 2.06879 A17 2.09026 -0.00001 0.00000 -0.00004 -0.00002 2.09024 A18 2.09567 0.00000 0.00000 0.00091 0.00092 2.09659 A19 1.54981 0.00003 0.00000 -0.00489 -0.00487 1.54494 A20 1.86992 0.00001 0.00000 -0.00241 -0.00247 1.86744 A21 1.78192 -0.00006 0.00000 0.00343 0.00346 1.78538 A22 2.22023 -0.00002 0.00000 0.00133 0.00131 2.22154 A23 2.03145 -0.00001 0.00000 0.00089 0.00089 2.03235 A24 1.90177 0.00003 0.00000 0.00027 0.00027 1.90204 A25 1.86671 -0.00002 0.00000 0.00257 0.00251 1.86922 A26 1.54157 0.00001 0.00000 0.00448 0.00450 1.54607 A27 1.79037 0.00000 0.00000 -0.00454 -0.00450 1.78586 A28 2.22134 0.00002 0.00000 -0.00085 -0.00087 2.22048 A29 1.90182 -0.00002 0.00000 -0.00049 -0.00049 1.90134 A30 2.03268 0.00001 0.00000 -0.00040 -0.00039 2.03229 A31 1.92129 0.00000 0.00000 0.00122 0.00127 1.92256 A32 1.88842 0.00001 0.00000 -0.00222 -0.00217 1.88625 A33 1.96851 0.00001 0.00000 0.00062 0.00046 1.96896 A34 1.83704 0.00002 0.00000 0.00109 0.00107 1.83811 A35 1.93712 -0.00001 0.00000 -0.00039 -0.00035 1.93677 A36 1.90610 -0.00003 0.00000 -0.00037 -0.00031 1.90579 A37 1.96933 0.00000 0.00000 0.00010 -0.00007 1.96926 A38 1.92444 0.00000 0.00000 -0.00156 -0.00151 1.92293 A39 1.88356 0.00001 0.00000 0.00200 0.00205 1.88560 A40 1.93631 0.00001 0.00000 0.00042 0.00047 1.93677 A41 1.90559 -0.00003 0.00000 -0.00002 0.00004 1.90563 A42 1.83917 0.00001 0.00000 -0.00095 -0.00097 1.83820 A43 1.84900 -0.00021 0.00000 -0.00151 -0.00154 1.84746 A44 1.84741 0.00016 0.00000 0.00090 0.00088 1.84829 A45 1.87297 0.00004 0.00000 -0.00025 -0.00025 1.87272 A46 1.91716 0.00017 0.00000 0.00073 0.00074 1.91790 A47 1.91398 -0.00010 0.00000 -0.00208 -0.00208 1.91189 A48 1.91864 -0.00017 0.00000 -0.00078 -0.00078 1.91787 A49 1.91050 0.00006 0.00000 0.00210 0.00209 1.91259 A50 1.92972 0.00000 0.00000 0.00026 0.00026 1.92998 D1 -1.15594 -0.00001 0.00000 0.00385 0.00387 -1.15207 D2 -2.98947 -0.00001 0.00000 0.00270 0.00270 -2.98678 D3 0.58581 -0.00002 0.00000 -0.00517 -0.00520 0.58061 D4 1.73722 0.00000 0.00000 0.00343 0.00346 1.74067 D5 -0.09632 0.00000 0.00000 0.00229 0.00228 -0.09403 D6 -2.80422 -0.00001 0.00000 -0.00559 -0.00561 -2.80984 D7 0.00727 0.00000 0.00000 -0.00533 -0.00533 0.00194 D8 2.89877 0.00001 0.00000 -0.00495 -0.00494 2.89383 D9 -2.88694 -0.00001 0.00000 -0.00481 -0.00482 -2.89176 D10 0.00456 0.00000 0.00000 -0.00443 -0.00443 0.00013 D11 -3.05277 -0.00001 0.00000 0.01236 0.01236 -3.04041 D12 0.98256 0.00000 0.00000 0.01333 0.01332 0.99588 D13 -1.01494 -0.00001 0.00000 0.01244 0.01244 -1.00250 D14 -0.93801 0.00000 0.00000 0.01206 0.01206 -0.92594 D15 3.09732 0.00001 0.00000 0.01302 0.01302 3.11035 D16 1.09982 -0.00001 0.00000 0.01213 0.01215 1.11196 D17 1.10944 0.00000 0.00000 0.01014 0.01017 1.11960 D18 -1.13842 0.00000 0.00000 0.01111 0.01113 -1.12729 D19 -3.13592 -0.00001 0.00000 0.01022 0.01025 -3.12568 D20 -0.57921 0.00004 0.00000 0.02632 0.02632 -0.55289 D21 -2.75510 0.00003 0.00000 0.02688 0.02691 -2.72819 D22 1.52776 0.00002 0.00000 0.02772 0.02772 1.55548 D23 1.19160 0.00003 0.00000 0.01853 0.01850 1.21010 D24 -0.98429 0.00002 0.00000 0.01910 0.01909 -0.96520 D25 -2.98462 0.00000 0.00000 0.01994 0.01990 -2.96471 D26 2.98357 0.00003 0.00000 0.01848 0.01847 3.00204 D27 0.80768 0.00002 0.00000 0.01905 0.01906 0.82674 D28 -1.19265 0.00000 0.00000 0.01989 0.01987 -1.17277 D29 1.14816 0.00000 0.00000 0.00409 0.00407 1.15224 D30 -1.74254 0.00000 0.00000 0.00385 0.00382 -1.73871 D31 2.98446 0.00000 0.00000 0.00240 0.00240 2.98686 D32 0.09376 0.00000 0.00000 0.00215 0.00215 0.09591 D33 -0.57743 0.00001 0.00000 -0.00446 -0.00443 -0.58186 D34 2.81506 0.00001 0.00000 -0.00471 -0.00469 2.81037 D35 -1.01031 0.00002 0.00000 0.01337 0.01338 -0.99693 D36 3.02759 0.00000 0.00000 0.01211 0.01211 3.03970 D37 0.98973 -0.00002 0.00000 0.01183 0.01183 1.00155 D38 -3.12420 0.00003 0.00000 0.01311 0.01311 -3.11109 D39 0.91370 0.00001 0.00000 0.01185 0.01184 0.92554 D40 -1.12416 -0.00001 0.00000 0.01157 0.01156 -1.11260 D41 1.11563 0.00000 0.00000 0.01148 0.01146 1.12709 D42 -1.12965 -0.00002 0.00000 0.01022 0.01019 -1.11946 D43 3.11567 -0.00004 0.00000 0.00994 0.00991 3.12557 D44 2.69704 0.00000 0.00000 0.02636 0.02633 2.72337 D45 -1.58733 0.00003 0.00000 0.02708 0.02708 -1.56025 D46 0.52310 0.00000 0.00000 0.02548 0.02548 0.54858 D47 0.93885 0.00001 0.00000 0.01891 0.01891 0.95776 D48 2.93768 0.00004 0.00000 0.01963 0.01965 2.95733 D49 -1.23509 0.00001 0.00000 0.01803 0.01806 -1.21703 D50 -0.85248 0.00000 0.00000 0.01957 0.01956 -0.83293 D51 1.14634 0.00002 0.00000 0.02029 0.02030 1.16664 D52 -3.02643 0.00000 0.00000 0.01870 0.01871 -3.00772 D53 0.01619 -0.00001 0.00000 -0.01559 -0.01559 0.00060 D54 1.78184 0.00000 0.00000 -0.00784 -0.00786 1.77399 D55 -1.90744 0.00001 0.00000 -0.01137 -0.01138 -1.91883 D56 -1.76269 -0.00005 0.00000 -0.00762 -0.00759 -1.77028 D57 0.00297 -0.00004 0.00000 0.00014 0.00014 0.00311 D58 2.59687 -0.00003 0.00000 -0.00340 -0.00339 2.59348 D59 1.93161 -0.00006 0.00000 -0.01267 -0.01266 1.91895 D60 -2.58592 -0.00005 0.00000 -0.00492 -0.00493 -2.59085 D61 0.00798 -0.00003 0.00000 -0.00846 -0.00846 -0.00048 D62 2.15013 -0.00001 0.00000 0.00736 0.00731 2.15744 D63 -2.47977 -0.00001 0.00000 0.00375 0.00375 -2.47601 D64 0.17619 -0.00001 0.00000 0.00837 0.00838 0.18457 D65 -2.16267 0.00000 0.00000 0.00383 0.00387 -2.15880 D66 -0.18837 -0.00003 0.00000 0.00440 0.00439 -0.18398 D67 2.47200 -0.00001 0.00000 0.00114 0.00113 2.47313 D68 0.03696 -0.00003 0.00000 -0.03371 -0.03371 0.00325 D69 2.20636 -0.00002 0.00000 -0.03537 -0.03539 2.17097 D70 -2.05738 -0.00003 0.00000 -0.03629 -0.03628 -2.09366 D71 -2.12829 -0.00003 0.00000 -0.03548 -0.03546 -2.16375 D72 0.04111 -0.00003 0.00000 -0.03714 -0.03714 0.00397 D73 2.06055 -0.00003 0.00000 -0.03805 -0.03803 2.02252 D74 2.13727 -0.00003 0.00000 -0.03637 -0.03637 2.10090 D75 -1.97652 -0.00003 0.00000 -0.03803 -0.03805 -2.01457 D76 0.04293 -0.00003 0.00000 -0.03894 -0.03894 0.00399 D77 -0.29115 -0.00002 0.00000 -0.00563 -0.00564 -0.29679 D78 1.79415 -0.00010 0.00000 -0.00630 -0.00631 1.78784 D79 -2.36490 -0.00006 0.00000 -0.00685 -0.00685 -2.37175 D80 0.29580 0.00004 0.00000 0.00080 0.00081 0.29661 D81 -1.78855 -0.00009 0.00000 0.00050 0.00051 -1.78804 D82 2.37179 -0.00002 0.00000 -0.00067 -0.00067 2.37112 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.062081 0.001800 NO RMS Displacement 0.013279 0.001200 NO Predicted change in Energy=-1.155083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784378 -0.705012 1.530256 2 6 0 1.108864 -1.366846 0.360475 3 6 0 1.106030 1.365868 0.356620 4 6 0 0.784048 0.706524 1.528737 5 1 0 0.317074 -1.243880 2.350635 6 1 0 0.316601 1.246916 2.348008 7 6 0 -0.716555 -0.691722 -0.872902 8 1 0 -0.386630 -1.346752 -1.667522 9 6 0 -0.715647 0.691612 -0.872466 10 1 0 -0.387047 1.345838 -1.668394 11 1 0 0.967997 2.444689 0.302873 12 1 0 0.971538 -2.445803 0.308324 13 6 0 2.114280 0.778174 -0.608816 14 1 0 1.941014 1.168157 -1.620865 15 1 0 3.111076 1.142262 -0.324220 16 6 0 2.117586 -0.779636 -0.604657 17 1 0 1.950005 -1.175733 -1.615244 18 1 0 3.114852 -1.137801 -0.314133 19 8 0 -1.781763 -1.144219 -0.098117 20 8 0 -1.780997 1.144127 -0.097645 21 6 0 -2.578812 0.000744 0.172516 22 1 0 -3.469554 0.001351 -0.480521 23 1 0 -2.874137 0.000324 1.225506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382644 0.000000 3 C 2.401963 2.732719 0.000000 4 C 1.411537 2.401917 1.382846 0.000000 5 H 1.087095 2.145411 3.377771 2.167409 0.000000 6 H 2.167385 3.377828 2.145455 1.087077 2.490798 7 C 2.833398 2.304162 3.011183 3.158286 3.429936 8 H 3.465382 2.519857 3.699121 3.975236 4.080609 9 C 3.158117 3.014339 2.298649 2.831093 3.898849 10 H 3.976126 3.703068 2.516021 3.464366 4.832703 11 H 3.385380 3.814572 1.088942 2.134899 4.268790 12 H 2.135064 1.088911 3.814349 3.385517 2.458450 13 C 2.923031 2.559590 1.514602 2.518686 4.009614 14 H 3.843973 3.323315 2.155628 3.386984 4.922186 15 H 3.502145 3.282268 2.129261 3.006388 4.544774 16 C 2.518107 1.514535 2.559392 2.922048 3.491578 17 H 3.387393 2.155808 3.325700 3.845382 4.289441 18 H 3.003362 2.128743 3.279273 3.497191 3.865205 19 O 3.070762 2.935233 3.853139 3.557428 3.226675 20 O 3.556757 3.855666 2.930947 3.068562 4.012300 21 C 3.694942 3.937586 3.933894 3.694089 3.831376 22 H 4.757952 4.851922 4.847544 4.756839 4.889233 23 H 3.738328 4.299038 4.296673 3.738046 3.605244 6 7 8 9 10 6 H 0.000000 7 C 3.898717 0.000000 8 H 4.831783 1.081357 0.000000 9 C 3.427150 1.383335 2.212531 0.000000 10 H 4.078774 2.212020 2.692590 1.081430 0.000000 11 H 2.457957 3.749298 4.482465 2.699881 2.632397 12 H 4.269125 2.705874 2.637518 3.752897 4.486614 13 C 3.492016 3.200619 3.448293 2.843500 2.775173 14 H 4.289158 3.328854 3.427079 2.800900 2.335315 15 H 3.867925 4.279638 4.498177 3.891975 3.753013 16 C 4.008577 2.848164 2.778921 3.203671 3.452877 17 H 4.923881 2.809961 2.343469 3.338323 3.438452 18 H 4.539172 3.897548 3.759747 4.281496 4.501752 19 O 4.013003 1.392737 2.109608 2.259756 3.257513 20 O 3.223616 2.259293 3.257798 1.392870 2.109749 21 C 3.830030 2.245087 3.163407 2.245144 3.162604 22 H 4.887431 2.865889 3.568021 2.866022 3.566586 23 H 3.604832 3.088269 4.046222 3.088437 4.046070 11 12 13 14 15 11 H 0.000000 12 H 4.890496 0.000000 13 C 2.218651 3.541333 0.000000 14 H 2.505407 4.209794 1.098340 0.000000 15 H 2.585024 4.225156 1.098706 1.746712 0.000000 16 C 3.541389 2.218801 1.557819 2.204031 2.181595 17 H 4.213190 2.504115 2.204005 2.343914 2.896192 18 H 4.221838 2.586913 2.181500 2.898773 2.280088 19 O 4.538968 3.072455 4.374422 4.639495 5.405459 20 O 3.067384 4.541900 3.945681 4.021709 4.897317 21 C 4.309259 4.313818 4.820788 5.000790 5.824486 22 H 5.125960 5.131680 5.639071 5.651200 6.680628 23 H 4.646306 4.649083 5.371600 5.714135 6.287165 16 17 18 19 20 16 C 0.000000 17 H 1.098300 0.000000 18 H 1.098738 1.746767 0.000000 19 O 3.948978 4.028494 4.901382 0.000000 20 O 4.376857 4.648143 5.405867 2.288347 0.000000 21 C 4.823811 5.009029 5.826742 1.421081 1.420149 22 H 5.642826 5.660808 6.684291 2.075380 2.074550 23 H 5.373559 5.720605 6.287591 2.062823 2.062515 21 22 23 21 C 0.000000 22 H 1.104481 0.000000 23 H 1.093619 1.806945 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 -0.815002 0.708042 1.465967 2 6 0 -1.105373 1.366791 0.285527 3 6 0 -1.100635 -1.365922 0.288465 4 6 0 -0.813702 -0.703493 1.467923 5 1 0 -0.372385 1.249246 2.298411 6 1 0 -0.370201 -1.241548 2.301913 7 6 0 0.755978 0.689995 -0.891964 8 1 0 0.449140 1.342848 -1.697550 9 6 0 0.755966 -0.693334 -0.888160 10 1 0 0.451348 -1.349734 -1.691800 11 1 0 -0.960372 -2.444770 0.241450 12 1 0 -0.967280 2.445717 0.234790 13 6 0 -2.080435 -0.781314 -0.707648 14 1 0 -1.877219 -1.173633 -1.713203 15 1 0 -3.084932 -1.145433 -0.451602 16 6 0 -2.084884 0.776499 -0.707412 17 1 0 -1.887910 1.170256 -1.713603 18 1 0 -3.090499 1.134644 -0.447227 19 8 0 1.797638 1.145152 -0.087296 20 8 0 1.798360 -1.143186 -0.081230 21 6 0 2.587133 0.001432 0.209473 22 1 0 3.496698 -0.000117 -0.417079 23 1 0 2.851356 0.004629 1.270689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529778 0.9987806 0.9272553 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 649.0961013934 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004327 0.000041 -0.001288 Ang= 0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585620 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000016347 0.000039242 -0.000012029 2 6 -0.000016900 -0.000010384 0.000010817 3 6 0.000023126 0.000063797 0.000039703 4 6 -0.000029700 -0.000038382 -0.000014645 5 1 -0.000006213 0.000005479 -0.000004125 6 1 0.000009112 -0.000001238 0.000004239 7 6 -0.000037180 -0.000040545 -0.000011123 8 1 0.000001022 0.000014064 -0.000003466 9 6 -0.000075846 -0.000099788 -0.000026818 10 1 -0.000009471 -0.000004214 0.000006090 11 1 0.000012146 0.000001108 0.000014407 12 1 0.000000051 -0.000003131 0.000027274 13 6 0.000026911 -0.000073449 -0.000006568 14 1 0.000006680 -0.000012782 -0.000009456 15 1 0.000002379 -0.000020940 0.000013148 16 6 -0.000009685 0.000061140 -0.000033468 17 1 -0.000016263 0.000017635 -0.000009916 18 1 0.000008993 0.000012922 -0.000007522 19 8 -0.000026840 0.000186293 0.000029206 20 8 0.000098749 0.000207415 0.000057447 21 6 0.000072035 -0.000264479 -0.000061460 22 1 -0.000011514 -0.000052365 0.000007070 23 1 -0.000005244 0.000012600 -0.000008805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264479 RMS 0.000056454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194037 RMS 0.000027601 Search for a saddle point. Step number 18 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 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03882 0.00061 0.00250 0.00355 0.00519 Eigenvalues --- 0.01345 0.01454 0.01498 0.01603 0.02301 Eigenvalues --- 0.02446 0.02534 0.02824 0.03214 0.03377 Eigenvalues --- 0.03641 0.04079 0.04362 0.04649 0.05187 Eigenvalues --- 0.05204 0.05474 0.07145 0.07208 0.07505 Eigenvalues --- 0.07541 0.07962 0.08543 0.09239 0.09581 Eigenvalues --- 0.10157 0.10275 0.10669 0.11422 0.11811 Eigenvalues --- 0.11869 0.12739 0.14574 0.18665 0.19004 Eigenvalues --- 0.24272 0.25543 0.25836 0.25894 0.28691 Eigenvalues --- 0.29396 0.29894 0.30417 0.31511 0.31912 Eigenvalues --- 0.32006 0.32755 0.33977 0.35266 0.35274 Eigenvalues --- 0.35973 0.36068 0.37474 0.38795 0.39131 Eigenvalues --- 0.41544 0.41635 0.43851 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56866 0.55462 0.17811 -0.16997 -0.16064 D67 R13 D3 D33 D56 1 0.15246 -0.12350 -0.12007 0.11545 0.11476 RFO step: Lambda0=1.635922623D-08 Lambda=-1.61104097D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191999 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61282 0.00000 0.00000 0.00021 0.00021 2.61303 R2 2.66742 -0.00003 0.00000 -0.00016 -0.00016 2.66726 R3 2.05431 0.00000 0.00000 -0.00002 -0.00002 2.05429 R4 4.35424 -0.00003 0.00000 -0.00398 -0.00398 4.35026 R5 2.05774 0.00000 0.00000 0.00003 0.00003 2.05777 R6 2.86206 0.00003 0.00000 0.00015 0.00015 2.86220 R7 2.61320 0.00000 0.00000 -0.00012 -0.00012 2.61308 R8 4.34382 0.00004 0.00000 0.00351 0.00351 4.34732 R9 2.05780 0.00000 0.00000 -0.00003 -0.00003 2.05777 R10 2.86218 0.00004 0.00000 0.00008 0.00008 2.86226 R11 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R12 2.04347 -0.00001 0.00000 0.00006 0.00006 2.04353 R13 2.61412 -0.00002 0.00000 0.00009 0.00008 2.61421 R14 2.63189 -0.00009 0.00000 0.00005 0.00005 2.63194 R15 2.04361 -0.00001 0.00000 -0.00005 -0.00005 2.04355 R16 2.63214 0.00001 0.00000 0.00006 0.00006 2.63220 R17 2.07556 0.00000 0.00000 -0.00004 -0.00004 2.07552 R18 2.07625 0.00000 0.00000 0.00003 0.00003 2.07628 R19 2.94385 -0.00008 0.00000 -0.00026 -0.00026 2.94359 R20 2.07549 0.00000 0.00000 0.00005 0.00005 2.07553 R21 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R22 2.68545 -0.00019 0.00000 -0.00109 -0.00109 2.68436 R23 2.68369 0.00015 0.00000 0.00087 0.00087 2.68456 R24 2.08717 0.00001 0.00000 0.00004 0.00004 2.08721 R25 2.06664 -0.00001 0.00000 -0.00005 -0.00005 2.06659 A1 2.06896 0.00001 0.00000 0.00002 0.00002 2.06898 A2 2.09680 0.00000 0.00000 -0.00014 -0.00014 2.09666 A3 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09023 A4 1.69784 -0.00001 0.00000 0.00052 0.00052 1.69835 A5 2.07741 -0.00001 0.00000 -0.00044 -0.00044 2.07697 A6 2.10582 0.00000 0.00000 0.00034 0.00034 2.10615 A7 1.73633 0.00000 0.00000 0.00016 0.00016 1.73649 A8 1.64380 0.00001 0.00000 -0.00020 -0.00020 1.64360 A9 2.02378 0.00001 0.00000 -0.00009 -0.00009 2.02368 A10 1.69999 -0.00002 0.00000 -0.00098 -0.00098 1.69901 A11 2.07681 0.00000 0.00000 0.00020 0.00020 2.07700 A12 2.10630 0.00000 0.00000 -0.00034 -0.00035 2.10595 A13 1.73529 0.00002 0.00000 0.00051 0.00051 1.73580 A14 1.64377 0.00000 0.00000 0.00028 0.00028 1.64406 A15 2.02343 0.00001 0.00000 0.00024 0.00024 2.02367 A16 2.06879 0.00000 0.00000 0.00008 0.00008 2.06887 A17 2.09024 0.00000 0.00000 0.00004 0.00004 2.09027 A18 2.09659 0.00000 0.00000 0.00013 0.00013 2.09672 A19 1.54494 0.00001 0.00000 0.00060 0.00061 1.54555 A20 1.86744 0.00001 0.00000 0.00059 0.00059 1.86803 A21 1.78538 -0.00003 0.00000 0.00002 0.00002 1.78541 A22 2.22154 0.00000 0.00000 -0.00049 -0.00049 2.22105 A23 2.03235 0.00000 0.00000 0.00019 0.00019 2.03254 A24 1.90204 0.00001 0.00000 -0.00036 -0.00036 1.90168 A25 1.86922 -0.00001 0.00000 -0.00055 -0.00055 1.86867 A26 1.54607 0.00002 0.00000 -0.00012 -0.00012 1.54595 A27 1.78586 -0.00003 0.00000 -0.00067 -0.00067 1.78519 A28 2.22048 -0.00001 0.00000 0.00033 0.00033 2.22081 A29 1.90134 0.00002 0.00000 0.00027 0.00027 1.90160 A30 2.03229 0.00000 0.00000 0.00010 0.00010 2.03238 A31 1.92256 0.00001 0.00000 0.00019 0.00019 1.92275 A32 1.88625 0.00000 0.00000 -0.00030 -0.00030 1.88595 A33 1.96896 0.00001 0.00000 0.00021 0.00021 1.96917 A34 1.83811 0.00001 0.00000 0.00015 0.00015 1.83825 A35 1.93677 -0.00001 0.00000 -0.00011 -0.00011 1.93666 A36 1.90579 -0.00001 0.00000 -0.00014 -0.00014 1.90564 A37 1.96926 0.00001 0.00000 -0.00010 -0.00010 1.96916 A38 1.92293 0.00000 0.00000 -0.00018 -0.00017 1.92276 A39 1.88560 0.00001 0.00000 0.00038 0.00038 1.88598 A40 1.93677 0.00000 0.00000 -0.00006 -0.00006 1.93671 A41 1.90563 -0.00002 0.00000 -0.00003 -0.00003 1.90560 A42 1.83820 0.00001 0.00000 0.00001 0.00001 1.83821 A43 1.84746 0.00003 0.00000 0.00009 0.00009 1.84755 A44 1.84829 -0.00011 0.00000 -0.00079 -0.00079 1.84750 A45 1.87272 0.00004 0.00000 0.00004 0.00004 1.87276 A46 1.91790 -0.00005 0.00000 -0.00003 -0.00003 1.91787 A47 1.91189 0.00000 0.00000 0.00034 0.00034 1.91223 A48 1.91787 0.00005 0.00000 0.00008 0.00008 1.91795 A49 1.91259 -0.00003 0.00000 -0.00039 -0.00039 1.91221 A50 1.92998 -0.00001 0.00000 -0.00004 -0.00004 1.92994 D1 -1.15207 -0.00002 0.00000 0.00007 0.00007 -1.15200 D2 -2.98678 -0.00001 0.00000 -0.00031 -0.00031 -2.98709 D3 0.58061 -0.00001 0.00000 0.00023 0.00023 0.58084 D4 1.74067 -0.00001 0.00000 -0.00056 -0.00056 1.74011 D5 -0.09403 0.00000 0.00000 -0.00094 -0.00094 -0.09497 D6 -2.80984 -0.00001 0.00000 -0.00040 -0.00040 -2.81023 D7 0.00194 0.00000 0.00000 -0.00195 -0.00195 -0.00001 D8 2.89383 0.00001 0.00000 -0.00084 -0.00084 2.89298 D9 -2.89176 -0.00001 0.00000 -0.00131 -0.00131 -2.89307 D10 0.00013 0.00000 0.00000 -0.00020 -0.00020 -0.00007 D11 -3.04041 0.00000 0.00000 0.00085 0.00085 -3.03956 D12 0.99588 0.00000 0.00000 0.00102 0.00102 0.99691 D13 -1.00250 0.00000 0.00000 0.00119 0.00119 -1.00131 D14 -0.92594 -0.00001 0.00000 0.00057 0.00058 -0.92537 D15 3.11035 -0.00001 0.00000 0.00075 0.00075 3.11109 D16 1.11196 -0.00001 0.00000 0.00091 0.00091 1.11288 D17 1.11960 0.00000 0.00000 0.00046 0.00046 1.12006 D18 -1.12729 0.00000 0.00000 0.00063 0.00063 -1.12666 D19 -3.12568 0.00000 0.00000 0.00080 0.00080 -3.12487 D20 -0.55289 0.00002 0.00000 0.00297 0.00297 -0.54992 D21 -2.72819 0.00002 0.00000 0.00326 0.00326 -2.72493 D22 1.55548 0.00000 0.00000 0.00313 0.00313 1.55861 D23 1.21010 0.00001 0.00000 0.00352 0.00352 1.21363 D24 -0.96520 0.00001 0.00000 0.00381 0.00381 -0.96139 D25 -2.96471 0.00000 0.00000 0.00369 0.00369 -2.96103 D26 3.00204 0.00001 0.00000 0.00358 0.00358 3.00562 D27 0.82674 0.00001 0.00000 0.00387 0.00387 0.83061 D28 -1.17277 0.00000 0.00000 0.00375 0.00375 -1.16903 D29 1.15224 0.00000 0.00000 0.00028 0.00028 1.15252 D30 -1.73871 -0.00001 0.00000 -0.00082 -0.00082 -1.73953 D31 2.98686 0.00001 0.00000 0.00034 0.00034 2.98720 D32 0.09591 0.00000 0.00000 -0.00076 -0.00076 0.09515 D33 -0.58186 0.00001 0.00000 0.00064 0.00064 -0.58122 D34 2.81037 0.00000 0.00000 -0.00046 -0.00046 2.80991 D35 -0.99693 -0.00001 0.00000 0.00094 0.00094 -0.99599 D36 3.03970 0.00000 0.00000 0.00075 0.00075 3.04045 D37 1.00155 0.00000 0.00000 0.00074 0.00074 1.00229 D38 -3.11109 -0.00001 0.00000 0.00088 0.00088 -3.11021 D39 0.92554 0.00000 0.00000 0.00068 0.00068 0.92623 D40 -1.11260 0.00001 0.00000 0.00067 0.00067 -1.11193 D41 1.12709 -0.00002 0.00000 0.00048 0.00048 1.12758 D42 -1.11946 -0.00001 0.00000 0.00029 0.00029 -1.11917 D43 3.12557 -0.00001 0.00000 0.00028 0.00028 3.12585 D44 2.72337 -0.00001 0.00000 0.00274 0.00274 2.72611 D45 -1.56025 0.00000 0.00000 0.00284 0.00284 -1.55740 D46 0.54858 -0.00001 0.00000 0.00259 0.00259 0.55117 D47 0.95776 0.00001 0.00000 0.00379 0.00379 0.96155 D48 2.95733 0.00003 0.00000 0.00389 0.00389 2.96122 D49 -1.21703 0.00002 0.00000 0.00363 0.00363 -1.21339 D50 -0.83293 -0.00001 0.00000 0.00302 0.00302 -0.82990 D51 1.16664 0.00000 0.00000 0.00313 0.00313 1.16977 D52 -3.00772 0.00000 0.00000 0.00287 0.00287 -3.00485 D53 0.00060 0.00001 0.00000 -0.00116 -0.00116 -0.00056 D54 1.77399 0.00002 0.00000 -0.00163 -0.00163 1.77236 D55 -1.91883 0.00003 0.00000 -0.00024 -0.00024 -1.91907 D56 -1.77028 -0.00001 0.00000 -0.00224 -0.00224 -1.77252 D57 0.00311 0.00000 0.00000 -0.00270 -0.00270 0.00040 D58 2.59348 0.00002 0.00000 -0.00132 -0.00132 2.59216 D59 1.91895 -0.00002 0.00000 -0.00102 -0.00101 1.91793 D60 -2.59085 -0.00001 0.00000 -0.00148 -0.00148 -2.59233 D61 -0.00048 0.00000 0.00000 -0.00010 -0.00010 -0.00058 D62 2.15744 0.00002 0.00000 0.00198 0.00198 2.15942 D63 -2.47601 0.00001 0.00000 0.00273 0.00273 -2.47328 D64 0.18457 0.00002 0.00000 0.00144 0.00144 0.18601 D65 -2.15880 0.00002 0.00000 -0.00027 -0.00027 -2.15908 D66 -0.18398 0.00001 0.00000 -0.00110 -0.00110 -0.18508 D67 2.47313 0.00002 0.00000 0.00019 0.00019 2.47332 D68 0.00325 -0.00001 0.00000 -0.00402 -0.00402 -0.00077 D69 2.17097 0.00000 0.00000 -0.00437 -0.00437 2.16659 D70 -2.09366 -0.00001 0.00000 -0.00442 -0.00442 -2.09808 D71 -2.16375 -0.00001 0.00000 -0.00434 -0.00434 -2.16810 D72 0.00397 0.00000 0.00000 -0.00470 -0.00470 -0.00073 D73 2.02252 -0.00001 0.00000 -0.00474 -0.00474 2.01779 D74 2.10090 -0.00001 0.00000 -0.00437 -0.00437 2.09653 D75 -2.01457 0.00000 0.00000 -0.00472 -0.00472 -2.01929 D76 0.00399 0.00000 0.00000 -0.00476 -0.00476 -0.00078 D77 -0.29679 -0.00003 0.00000 -0.00219 -0.00219 -0.29898 D78 1.78784 0.00003 0.00000 -0.00208 -0.00208 1.78576 D79 -2.37175 -0.00001 0.00000 -0.00193 -0.00193 -2.37369 D80 0.29661 0.00001 0.00000 0.00201 0.00201 0.29862 D81 -1.78804 0.00002 0.00000 0.00198 0.00198 -1.78606 D82 2.37112 0.00001 0.00000 0.00222 0.00222 2.37334 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008948 0.001800 NO RMS Displacement 0.001920 0.001200 NO Predicted change in Energy=-7.973960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784700 -0.704297 1.530223 2 6 0 1.108405 -1.366103 0.360080 3 6 0 1.106650 1.366671 0.356964 4 6 0 0.783773 0.707154 1.528664 5 1 0 0.317855 -1.243315 2.350750 6 1 0 0.316173 1.247406 2.347946 7 6 0 -0.716289 -0.692914 -0.871495 8 1 0 -0.387404 -1.348528 -1.666104 9 6 0 -0.716024 0.690465 -0.873046 10 1 0 -0.387144 1.343969 -1.669413 11 1 0 0.968566 2.445460 0.303036 12 1 0 0.971594 -2.445177 0.308655 13 6 0 2.115634 0.778647 -0.607568 14 1 0 1.945291 1.170641 -1.619313 15 1 0 3.112488 1.140322 -0.320061 16 6 0 2.116200 -0.779034 -0.606228 17 1 0 1.945408 -1.172953 -1.617156 18 1 0 3.113560 -1.139447 -0.318868 19 8 0 -1.780946 -1.144324 -0.095275 20 8 0 -1.781094 1.143960 -0.098359 21 6 0 -2.578826 0.000064 0.172303 22 1 0 -3.468598 -0.000945 -0.482093 23 1 0 -2.875772 0.001459 1.224805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382754 0.000000 3 C 2.401894 2.732776 0.000000 4 C 1.411452 2.401952 1.382784 0.000000 5 H 1.087083 2.145417 3.377781 2.167310 0.000000 6 H 2.167333 3.377821 2.145480 1.087081 2.490723 7 C 2.832198 2.302057 3.012326 3.157711 3.428594 8 H 3.464876 2.518566 3.700988 3.975428 4.079654 9 C 3.158043 3.013074 2.300505 2.831587 3.898881 10 H 3.975712 3.701351 2.517567 3.464719 4.832471 11 H 3.385374 3.814554 1.088927 2.134952 4.268912 12 H 2.134906 1.088927 3.814545 3.385394 2.458048 13 C 2.922440 2.559454 1.514643 2.518423 4.008988 14 H 3.844729 3.324672 2.155787 3.387286 4.923122 15 H 3.499252 3.280413 2.129081 3.004719 4.541468 16 C 2.518511 1.514613 2.559488 2.922650 3.491894 17 H 3.387163 2.155769 3.324207 3.844526 4.289307 18 H 3.005342 2.129082 3.281016 3.500175 3.866991 19 O 3.068943 2.933408 3.853288 3.555691 3.224563 20 O 3.556913 3.854840 2.931891 3.068639 4.012829 21 C 3.695048 3.936667 3.935029 3.694153 3.831760 22 H 4.757590 4.849934 4.848431 4.756806 4.889346 23 H 3.740378 4.300191 4.298446 3.739333 3.607834 6 7 8 9 10 6 H 0.000000 7 C 3.898156 0.000000 8 H 4.831821 1.081388 0.000000 9 C 3.427886 1.383380 2.212335 0.000000 10 H 4.079602 2.212216 2.692499 1.081402 0.000000 11 H 2.458171 3.750686 4.484475 2.702040 2.634728 12 H 4.268894 2.704095 2.636131 3.751896 4.485148 13 C 3.491827 3.202333 3.451170 2.845443 2.776870 14 H 4.289413 3.334078 3.433638 2.805366 2.339403 15 H 3.866407 4.280697 4.500606 3.894313 3.756282 16 C 4.009202 2.846187 2.777714 3.201893 3.450252 17 H 4.922863 2.805544 2.339921 3.333054 3.431971 18 H 4.542504 3.895193 3.757061 4.280352 4.499585 19 O 4.010937 1.392762 2.109778 2.259522 3.257637 20 O 3.223917 2.259570 3.257713 1.392901 2.109814 21 C 3.830184 2.244722 3.162400 2.244870 3.162510 22 H 4.887943 2.864552 3.565336 2.864882 3.565652 23 H 3.605877 3.088689 4.046208 3.088725 4.046245 11 12 13 14 15 11 H 0.000000 12 H 4.890641 0.000000 13 C 2.218835 3.541374 0.000000 14 H 2.504911 4.211803 1.098319 0.000000 15 H 2.586124 4.223093 1.098720 1.746804 0.000000 16 C 3.541354 2.218821 1.557681 2.203811 2.181377 17 H 4.211208 2.505118 2.203858 2.343595 2.897546 18 H 4.223663 2.585872 2.181350 2.896985 2.279770 19 O 4.539275 3.071133 4.375340 4.643985 5.405167 20 O 3.068493 4.541460 3.946801 4.024917 4.898603 21 C 4.310574 4.313152 4.822069 5.004775 5.825262 22 H 5.127352 5.129801 5.639783 5.654739 6.681275 23 H 4.647767 4.650547 5.373616 5.718273 6.288313 16 17 18 19 20 16 C 0.000000 17 H 1.098325 0.000000 18 H 1.098727 1.746784 0.000000 19 O 3.947437 4.025252 4.899613 0.000000 20 O 4.375470 4.643452 5.405573 2.288286 0.000000 21 C 4.822487 5.004680 5.826062 1.420505 1.420610 22 H 5.640106 5.654505 6.681888 2.074876 2.075024 23 H 5.374164 5.718371 6.289412 2.062541 2.062617 21 22 23 21 C 0.000000 22 H 1.104503 0.000000 23 H 1.093591 1.806917 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 -0.814540 0.706826 1.466393 2 6 0 -1.103932 1.366563 0.286135 3 6 0 -1.101986 -1.366213 0.287842 4 6 0 -0.813515 -0.704626 1.467325 5 1 0 -0.371895 1.247315 2.299271 6 1 0 -0.370040 -1.243407 2.300865 7 6 0 0.756001 0.691387 -0.890408 8 1 0 0.450456 1.345587 -1.695432 9 6 0 0.755833 -0.691992 -0.889552 10 1 0 0.450393 -1.346912 -1.694049 11 1 0 -0.962344 -2.445082 0.239856 12 1 0 -0.965717 2.445557 0.236848 13 6 0 -2.082371 -0.779960 -0.706791 14 1 0 -1.882516 -1.173703 -1.712440 15 1 0 -3.087189 -1.141221 -0.447911 16 6 0 -2.083034 0.777721 -0.708187 17 1 0 -1.882783 1.169892 -1.714378 18 1 0 -3.088380 1.138547 -0.450729 19 8 0 1.797501 1.144244 -0.084193 20 8 0 1.797824 -1.144042 -0.083277 21 6 0 2.587263 0.000395 0.208586 22 1 0 3.495779 0.000341 -0.419526 23 1 0 2.853321 0.000861 1.269319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531639 0.9988936 0.9273261 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 649.1165882892 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000478 -0.000039 0.000244 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586460 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 -0.000009926 -0.000007872 -0.000019314 2 6 0.000005291 -0.000006529 0.000027790 3 6 0.000006814 0.000009101 0.000007588 4 6 0.000003197 0.000007921 -0.000005615 5 1 -0.000001086 -0.000000060 -0.000001214 6 1 -0.000001507 -0.000001449 -0.000002142 7 6 0.000003165 0.000028841 -0.000020440 8 1 0.000003910 0.000000711 0.000004049 9 6 -0.000056585 -0.000020391 -0.000005551 10 1 -0.000006634 -0.000005571 -0.000004698 11 1 0.000007418 0.000001038 0.000009566 12 1 -0.000003115 0.000000378 -0.000001977 13 6 -0.000003470 -0.000005889 -0.000004714 14 1 -0.000000450 -0.000001762 -0.000002421 15 1 -0.000000266 -0.000001682 0.000000751 16 6 -0.000007297 0.000009990 -0.000003207 17 1 -0.000002471 0.000002548 -0.000001273 18 1 -0.000000770 0.000000181 -0.000001417 19 8 0.000042135 -0.000024277 0.000021220 20 8 0.000028347 -0.000038000 0.000017061 21 6 -0.000000231 0.000043867 -0.000017028 22 1 -0.000004719 0.000010014 0.000000237 23 1 -0.000001749 -0.000001107 0.000002750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056585 RMS 0.000014666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033354 RMS 0.000007168 Search for a saddle point. Step number 19 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 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03886 0.00073 0.00252 0.00393 0.00479 Eigenvalues --- 0.01346 0.01451 0.01492 0.01603 0.02296 Eigenvalues --- 0.02439 0.02523 0.02809 0.03208 0.03268 Eigenvalues --- 0.03638 0.04078 0.04362 0.04637 0.05182 Eigenvalues --- 0.05204 0.05473 0.07073 0.07203 0.07503 Eigenvalues --- 0.07525 0.07965 0.08543 0.09227 0.09576 Eigenvalues --- 0.10173 0.10297 0.10670 0.11454 0.11812 Eigenvalues --- 0.11869 0.12745 0.14574 0.18668 0.18995 Eigenvalues --- 0.24338 0.25543 0.25836 0.25893 0.28690 Eigenvalues --- 0.29397 0.29894 0.30417 0.31511 0.31912 Eigenvalues --- 0.31998 0.32759 0.33978 0.35266 0.35274 Eigenvalues --- 0.35973 0.36068 0.37508 0.38795 0.39140 Eigenvalues --- 0.41545 0.41636 0.43852 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56477 0.55793 0.17507 -0.17365 -0.15614 D67 R13 D3 D33 D20 1 0.15434 -0.12352 -0.11878 0.11733 0.11431 RFO step: Lambda0=7.738763460D-09 Lambda=-1.96756978D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072392 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00002 0.00000 -0.00001 -0.00001 2.61302 R2 2.66726 0.00000 0.00000 -0.00002 -0.00002 2.66724 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.35026 -0.00001 0.00000 -0.00085 -0.00085 4.34941 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86220 0.00000 0.00000 0.00002 0.00002 2.86223 R7 2.61308 -0.00001 0.00000 0.00000 0.00000 2.61309 R8 4.34732 0.00001 0.00000 0.00011 0.00011 4.34743 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86226 0.00000 0.00000 -0.00001 -0.00001 2.86225 R11 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R12 2.04353 0.00000 0.00000 0.00001 0.00001 2.04354 R13 2.61421 -0.00003 0.00000 0.00002 0.00002 2.61423 R14 2.63194 -0.00001 0.00000 0.00015 0.00015 2.63209 R15 2.04355 0.00000 0.00000 0.00001 0.00001 2.04357 R16 2.63220 -0.00003 0.00000 0.00000 0.00000 2.63220 R17 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07551 R18 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R19 2.94359 -0.00001 0.00000 -0.00004 -0.00004 2.94355 R20 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 R21 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R22 2.68436 0.00003 0.00000 0.00015 0.00015 2.68452 R23 2.68456 -0.00003 0.00000 -0.00028 -0.00028 2.68428 R24 2.08721 0.00000 0.00000 0.00005 0.00005 2.08725 R25 2.06659 0.00000 0.00000 -0.00004 -0.00004 2.06655 A1 2.06898 0.00000 0.00000 0.00002 0.00002 2.06901 A2 2.09666 0.00000 0.00000 -0.00003 -0.00003 2.09662 A3 2.09023 0.00000 0.00000 0.00000 0.00000 2.09023 A4 1.69835 -0.00001 0.00000 -0.00010 -0.00010 1.69825 A5 2.07697 0.00000 0.00000 0.00002 0.00002 2.07699 A6 2.10615 0.00000 0.00000 0.00012 0.00012 2.10627 A7 1.73649 0.00000 0.00000 -0.00005 -0.00005 1.73643 A8 1.64360 0.00000 0.00000 -0.00009 -0.00009 1.64351 A9 2.02368 0.00000 0.00000 -0.00003 -0.00003 2.02365 A10 1.69901 -0.00001 0.00000 -0.00023 -0.00023 1.69878 A11 2.07700 0.00000 0.00000 -0.00006 -0.00006 2.07695 A12 2.10595 0.00000 0.00000 -0.00011 -0.00011 2.10584 A13 1.73580 0.00001 0.00000 0.00028 0.00028 1.73607 A14 1.64406 0.00000 0.00000 0.00025 0.00025 1.64430 A15 2.02367 0.00000 0.00000 0.00005 0.00005 2.02372 A16 2.06887 0.00000 0.00000 0.00001 0.00001 2.06887 A17 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09024 A18 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 A19 1.54555 0.00000 0.00000 0.00010 0.00010 1.54564 A20 1.86803 0.00001 0.00000 0.00014 0.00014 1.86817 A21 1.78541 -0.00002 0.00000 -0.00027 -0.00027 1.78514 A22 2.22105 0.00000 0.00000 0.00000 0.00000 2.22105 A23 2.03254 0.00000 0.00000 0.00012 0.00012 2.03266 A24 1.90168 0.00000 0.00000 -0.00011 -0.00011 1.90158 A25 1.86867 -0.00001 0.00000 -0.00008 -0.00008 1.86859 A26 1.54595 0.00001 0.00000 0.00039 0.00039 1.54634 A27 1.78519 -0.00002 0.00000 -0.00048 -0.00048 1.78471 A28 2.22081 -0.00001 0.00000 -0.00003 -0.00003 2.22078 A29 1.90160 0.00001 0.00000 -0.00007 -0.00007 1.90153 A30 2.03238 0.00000 0.00000 0.00017 0.00017 2.03255 A31 1.92275 0.00000 0.00000 0.00007 0.00007 1.92282 A32 1.88595 0.00000 0.00000 -0.00010 -0.00010 1.88585 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A34 1.83825 0.00000 0.00000 0.00006 0.00006 1.83831 A35 1.93666 0.00000 0.00000 -0.00001 -0.00001 1.93665 A36 1.90564 0.00000 0.00000 -0.00004 -0.00004 1.90560 A37 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A38 1.92276 0.00000 0.00000 -0.00009 -0.00009 1.92267 A39 1.88598 0.00000 0.00000 0.00009 0.00009 1.88607 A40 1.93671 0.00000 0.00000 -0.00003 -0.00003 1.93669 A41 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A42 1.83821 0.00000 0.00000 -0.00002 -0.00002 1.83819 A43 1.84755 -0.00001 0.00000 -0.00036 -0.00036 1.84720 A44 1.84750 0.00001 0.00000 -0.00022 -0.00022 1.84728 A45 1.87276 -0.00001 0.00000 -0.00017 -0.00017 1.87259 A46 1.91787 0.00001 0.00000 0.00007 0.00007 1.91794 A47 1.91223 0.00000 0.00000 -0.00007 -0.00007 1.91216 A48 1.91795 0.00000 0.00000 -0.00003 -0.00003 1.91792 A49 1.91221 0.00000 0.00000 0.00009 0.00009 1.91230 A50 1.92994 0.00000 0.00000 0.00011 0.00011 1.93005 D1 -1.15200 0.00000 0.00000 -0.00010 -0.00010 -1.15210 D2 -2.98709 0.00000 0.00000 0.00002 0.00002 -2.98707 D3 0.58084 -0.00001 0.00000 -0.00025 -0.00025 0.58059 D4 1.74011 0.00000 0.00000 -0.00013 -0.00013 1.73998 D5 -0.09497 0.00000 0.00000 -0.00001 -0.00001 -0.09498 D6 -2.81023 -0.00001 0.00000 -0.00027 -0.00027 -2.81051 D7 -0.00001 0.00000 0.00000 -0.00014 -0.00014 -0.00015 D8 2.89298 0.00000 0.00000 -0.00022 -0.00022 2.89277 D9 -2.89307 0.00000 0.00000 -0.00011 -0.00011 -2.89317 D10 -0.00007 0.00000 0.00000 -0.00019 -0.00019 -0.00026 D11 -3.03956 0.00000 0.00000 0.00025 0.00025 -3.03931 D12 0.99691 0.00000 0.00000 0.00019 0.00019 0.99710 D13 -1.00131 0.00000 0.00000 0.00037 0.00037 -1.00094 D14 -0.92537 0.00000 0.00000 0.00022 0.00022 -0.92514 D15 3.11109 0.00000 0.00000 0.00016 0.00016 3.11126 D16 1.11288 0.00000 0.00000 0.00035 0.00035 1.11323 D17 1.12006 0.00000 0.00000 0.00016 0.00016 1.12023 D18 -1.12666 0.00000 0.00000 0.00010 0.00010 -1.12656 D19 -3.12487 0.00000 0.00000 0.00029 0.00029 -3.12459 D20 -0.54992 0.00001 0.00000 0.00087 0.00087 -0.54905 D21 -2.72493 0.00001 0.00000 0.00096 0.00096 -2.72398 D22 1.55861 0.00000 0.00000 0.00097 0.00097 1.55959 D23 1.21363 0.00000 0.00000 0.00071 0.00071 1.21434 D24 -0.96139 0.00000 0.00000 0.00080 0.00080 -0.96058 D25 -2.96103 0.00000 0.00000 0.00082 0.00082 -2.96021 D26 3.00562 0.00000 0.00000 0.00060 0.00060 3.00622 D27 0.83061 0.00000 0.00000 0.00069 0.00069 0.83130 D28 -1.16903 0.00000 0.00000 0.00071 0.00071 -1.16832 D29 1.15252 0.00000 0.00000 0.00003 0.00003 1.15255 D30 -1.73953 0.00000 0.00000 0.00012 0.00012 -1.73942 D31 2.98720 0.00000 0.00000 0.00020 0.00020 2.98740 D32 0.09515 0.00000 0.00000 0.00029 0.00029 0.09543 D33 -0.58122 0.00000 0.00000 -0.00009 -0.00009 -0.58132 D34 2.80991 0.00000 0.00000 -0.00001 -0.00001 2.80990 D35 -0.99599 0.00000 0.00000 0.00009 0.00009 -0.99589 D36 3.04045 0.00000 0.00000 -0.00001 -0.00001 3.04045 D37 1.00229 0.00000 0.00000 -0.00023 -0.00023 1.00206 D38 -3.11021 0.00000 0.00000 0.00015 0.00015 -3.11006 D39 0.92623 0.00000 0.00000 0.00004 0.00004 0.92627 D40 -1.11193 0.00000 0.00000 -0.00018 -0.00018 -1.11211 D41 1.12758 0.00000 0.00000 -0.00001 -0.00001 1.12757 D42 -1.11917 0.00000 0.00000 -0.00011 -0.00011 -1.11928 D43 3.12585 0.00000 0.00000 -0.00033 -0.00033 3.12552 D44 2.72611 0.00000 0.00000 0.00078 0.00078 2.72689 D45 -1.55740 0.00000 0.00000 0.00083 0.00083 -1.55657 D46 0.55117 0.00000 0.00000 0.00072 0.00072 0.55189 D47 0.96155 0.00000 0.00000 0.00092 0.00092 0.96247 D48 2.96122 0.00001 0.00000 0.00097 0.00097 2.96219 D49 -1.21339 0.00000 0.00000 0.00086 0.00086 -1.21253 D50 -0.82990 0.00000 0.00000 0.00047 0.00047 -0.82943 D51 1.16977 0.00000 0.00000 0.00052 0.00052 1.17029 D52 -3.00485 0.00000 0.00000 0.00041 0.00041 -3.00443 D53 -0.00056 0.00000 0.00000 -0.00015 -0.00015 -0.00071 D54 1.77236 0.00001 0.00000 0.00029 0.00029 1.77265 D55 -1.91907 0.00002 0.00000 0.00047 0.00047 -1.91860 D56 -1.77252 -0.00001 0.00000 -0.00040 -0.00040 -1.77291 D57 0.00040 0.00000 0.00000 0.00005 0.00005 0.00045 D58 2.59216 0.00001 0.00000 0.00023 0.00023 2.59239 D59 1.91793 -0.00001 0.00000 -0.00045 -0.00045 1.91749 D60 -2.59233 -0.00001 0.00000 0.00000 0.00000 -2.59234 D61 -0.00058 0.00000 0.00000 0.00018 0.00018 -0.00040 D62 2.15942 0.00000 0.00000 0.00140 0.00140 2.16082 D63 -2.47328 0.00000 0.00000 0.00140 0.00140 -2.47188 D64 0.18601 0.00000 0.00000 0.00141 0.00141 0.18742 D65 -2.15908 0.00000 0.00000 -0.00139 -0.00139 -2.16047 D66 -0.18508 -0.00001 0.00000 -0.00173 -0.00173 -0.18681 D67 2.47332 0.00000 0.00000 -0.00163 -0.00163 2.47169 D68 -0.00077 0.00000 0.00000 -0.00103 -0.00103 -0.00180 D69 2.16659 0.00000 0.00000 -0.00116 -0.00116 2.16544 D70 -2.09808 0.00000 0.00000 -0.00118 -0.00118 -2.09926 D71 -2.16810 0.00000 0.00000 -0.00113 -0.00113 -2.16923 D72 -0.00073 0.00000 0.00000 -0.00126 -0.00126 -0.00199 D73 2.01779 0.00000 0.00000 -0.00128 -0.00128 2.01650 D74 2.09653 0.00000 0.00000 -0.00118 -0.00118 2.09535 D75 -2.01929 0.00000 0.00000 -0.00130 -0.00130 -2.02059 D76 -0.00078 0.00000 0.00000 -0.00132 -0.00132 -0.00210 D77 -0.29898 -0.00001 0.00000 -0.00249 -0.00249 -0.30147 D78 1.78576 -0.00001 0.00000 -0.00259 -0.00259 1.78317 D79 -2.37369 0.00000 0.00000 -0.00246 -0.00246 -2.37614 D80 0.29862 0.00001 0.00000 0.00261 0.00261 0.30124 D81 -1.78606 0.00000 0.00000 0.00265 0.00265 -1.78341 D82 2.37334 0.00000 0.00000 0.00248 0.00248 2.37582 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003896 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-9.450959D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784937 -0.704142 1.530214 2 6 0 1.108522 -1.365994 0.360068 3 6 0 1.106762 1.366808 0.356893 4 6 0 0.783920 0.707300 1.528610 5 1 0 0.318212 -1.243164 2.350803 6 1 0 0.316209 1.247514 2.347847 7 6 0 -0.716214 -0.693171 -0.870804 8 1 0 -0.387690 -1.348948 -1.665438 9 6 0 -0.716121 0.690218 -0.872707 10 1 0 -0.387797 1.343543 -1.669461 11 1 0 0.968767 2.445612 0.303056 12 1 0 0.971754 -2.445076 0.308699 13 6 0 2.115896 0.778755 -0.607452 14 1 0 1.946189 1.171169 -1.619135 15 1 0 3.112744 1.139926 -0.319281 16 6 0 2.115903 -0.778904 -0.606677 17 1 0 1.944188 -1.172367 -1.617629 18 1 0 3.113350 -1.139803 -0.320242 19 8 0 -1.780442 -1.144400 -0.093747 20 8 0 -1.780661 1.143683 -0.097272 21 6 0 -2.578944 0.000054 0.172107 22 1 0 -3.467450 -0.001008 -0.484045 23 1 0 -2.877834 0.001577 1.224039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382750 0.000000 3 C 2.401893 2.732805 0.000000 4 C 1.411443 2.401958 1.382787 0.000000 5 H 1.087080 2.145391 3.377787 2.167302 0.000000 6 H 2.167300 3.377787 2.145484 1.087076 2.490681 7 C 2.831689 2.301607 3.012307 3.157357 3.428014 8 H 3.464538 2.518256 3.701154 3.975269 4.079176 9 C 3.157760 3.012816 2.300563 2.831384 3.898567 10 H 3.975706 3.701290 2.518007 3.464878 4.832393 11 H 3.385360 3.814593 1.088926 2.134919 4.268906 12 H 2.134912 1.088927 3.814578 3.385400 2.458027 13 C 2.922337 2.559462 1.514635 2.518339 4.008878 14 H 3.844957 3.325075 2.155828 3.387379 4.923385 15 H 3.498558 3.279948 2.129002 3.004212 4.540692 16 C 2.518603 1.514625 2.559475 2.922743 3.491979 17 H 3.387037 2.155717 3.323768 3.844241 4.289203 18 H 3.005910 2.129160 3.281464 3.500898 3.867552 19 O 3.067939 2.932774 3.852946 3.554826 3.223341 20 O 3.556046 3.854220 2.931427 3.067734 4.011904 21 C 3.695408 3.936854 3.935301 3.694475 3.832208 22 H 4.757566 4.849250 4.847836 4.756745 4.889842 23 H 3.742683 4.302060 4.300326 3.741557 3.610220 6 7 8 9 10 6 H 0.000000 7 C 3.897675 0.000000 8 H 4.831515 1.081394 0.000000 9 C 3.427572 1.383391 2.212349 0.000000 10 H 4.079658 2.212219 2.692494 1.081410 0.000000 11 H 2.458137 3.750875 4.484822 2.702346 2.635459 12 H 4.268850 2.703633 2.635678 3.751627 4.484989 13 C 3.491762 3.202619 3.451723 2.845790 2.777648 14 H 4.289476 3.335288 3.435130 2.806485 2.340884 15 H 3.865974 4.280811 4.501074 3.894705 3.757424 16 C 4.009299 2.845698 2.777391 3.201476 3.450044 17 H 4.922514 2.804481 2.339042 3.331873 3.430838 18 H 4.543344 3.894632 3.756404 4.280075 4.499493 19 O 4.009811 1.392841 2.109931 2.259509 3.257636 20 O 3.222770 2.259520 3.257717 1.392901 2.109927 21 C 3.830393 2.244547 3.161957 2.244565 3.161876 22 H 4.888200 2.863210 3.563363 2.863331 3.563326 23 H 3.607938 3.089279 4.046457 3.089267 4.046418 11 12 13 14 15 11 H 0.000000 12 H 4.890692 0.000000 13 C 2.218861 3.541395 0.000000 14 H 2.504871 4.212278 1.098313 0.000000 15 H 2.586264 4.222610 1.098724 1.746839 0.000000 16 C 3.541333 2.218810 1.557658 2.203782 2.181329 17 H 4.210731 2.505225 2.203819 2.343537 2.897919 18 H 4.224090 2.585679 2.181345 2.896546 2.279730 19 O 4.539140 3.070554 4.375371 4.645045 5.404839 20 O 3.068328 4.540901 3.946722 4.025696 4.898440 21 C 4.310934 4.313325 4.822407 5.005685 5.825469 22 H 5.126939 5.129175 5.638884 5.654194 6.680407 23 H 4.649500 4.652234 5.375473 5.720383 6.290048 16 17 18 19 20 16 C 0.000000 17 H 1.098328 0.000000 18 H 1.098724 1.746773 0.000000 19 O 3.946921 4.024409 4.899033 0.000000 20 O 4.374819 4.642205 5.405124 2.288086 0.000000 21 C 4.822330 5.003644 5.826139 1.420584 1.420460 22 H 5.638616 5.651807 6.680615 2.075012 2.074890 23 H 5.375693 5.718839 6.291410 2.062545 2.062537 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806988 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 -0.814247 0.706449 1.466466 2 6 0 -1.103699 1.366517 0.286413 3 6 0 -1.102089 -1.366287 0.287483 4 6 0 -0.813308 -0.704993 1.467058 5 1 0 -0.371471 1.246711 2.299419 6 1 0 -0.369602 -1.243969 2.300343 7 6 0 0.755908 0.691725 -0.889984 8 1 0 0.450627 1.346295 -1.694817 9 6 0 0.755749 -0.691666 -0.889766 10 1 0 0.450615 -1.346199 -1.694704 11 1 0 -0.962685 -2.445178 0.239327 12 1 0 -0.965404 2.445513 0.237377 13 6 0 -2.082778 -0.779671 -0.706626 14 1 0 -1.883834 -1.173646 -1.712357 15 1 0 -3.087596 -1.140357 -0.446934 16 6 0 -2.082670 0.777986 -0.708240 17 1 0 -1.881672 1.169889 -1.714390 18 1 0 -3.087973 1.139368 -0.451409 19 8 0 1.797191 1.144101 -0.083081 20 8 0 1.797311 -1.143984 -0.083087 21 6 0 2.587546 0.000022 0.207576 22 1 0 3.494709 0.000038 -0.422531 23 1 0 2.855801 0.000102 1.267736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534083 0.9990172 0.9274010 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 649.1404805851 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000129 -0.000041 0.000045 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586515 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001828 0.000000127 0.000001002 2 6 -0.000001235 0.000004918 -0.000004964 3 6 0.000005818 0.000000712 0.000010510 4 6 -0.000005770 -0.000001112 -0.000004892 5 1 0.000000648 0.000000767 -0.000000291 6 1 0.000002180 0.000000421 0.000000725 7 6 -0.000019763 -0.000007112 0.000006572 8 1 -0.000000421 0.000002018 -0.000000645 9 6 -0.000008295 -0.000003607 -0.000005476 10 1 0.000001892 -0.000000465 0.000001020 11 1 0.000000690 0.000000230 -0.000000515 12 1 -0.000000986 -0.000000085 0.000001581 13 6 0.000000045 -0.000000667 0.000000194 14 1 -0.000004015 -0.000000667 -0.000000768 15 1 -0.000000052 0.000001957 -0.000005147 16 6 -0.000000776 -0.000003553 -0.000002149 17 1 0.000001912 -0.000001044 -0.000001617 18 1 -0.000000454 0.000000324 0.000000679 19 8 0.000003640 0.000017765 0.000000678 20 8 0.000015809 0.000024559 0.000008257 21 6 0.000006884 -0.000029929 -0.000011002 22 1 -0.000002604 -0.000007813 0.000004763 23 1 0.000003026 0.000002256 0.000001486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029929 RMS 0.000006989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021352 RMS 0.000003546 Search for a saddle point. Step number 20 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 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03885 0.00102 0.00211 0.00388 0.00466 Eigenvalues --- 0.01348 0.01450 0.01489 0.01604 0.02292 Eigenvalues --- 0.02437 0.02519 0.02797 0.03190 0.03226 Eigenvalues --- 0.03638 0.04077 0.04361 0.04632 0.05178 Eigenvalues --- 0.05205 0.05472 0.07033 0.07196 0.07502 Eigenvalues --- 0.07517 0.07968 0.08542 0.09222 0.09572 Eigenvalues --- 0.10191 0.10312 0.10671 0.11476 0.11812 Eigenvalues --- 0.11869 0.12752 0.14574 0.18670 0.18992 Eigenvalues --- 0.24395 0.25542 0.25843 0.25893 0.28690 Eigenvalues --- 0.29392 0.29894 0.30416 0.31511 0.31912 Eigenvalues --- 0.32007 0.32762 0.33980 0.35266 0.35274 Eigenvalues --- 0.35973 0.36069 0.37532 0.38795 0.39146 Eigenvalues --- 0.41545 0.41641 0.43853 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56152 0.56084 -0.17557 0.17286 0.15388 D63 R13 D33 D3 D20 1 -0.15183 -0.12339 0.11868 -0.11808 0.11387 RFO step: Lambda0=3.395603972D-10 Lambda=-3.41641821D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032553 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 0.00000 0.00000 0.00003 0.00003 2.61305 R2 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34941 0.00000 0.00000 -0.00056 -0.00056 4.34885 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86223 R7 2.61309 0.00000 0.00000 -0.00002 -0.00002 2.61307 R8 4.34743 0.00000 0.00000 0.00047 0.00047 4.34790 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86225 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04354 0.00000 0.00000 0.00001 0.00001 2.04355 R13 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R14 2.63209 -0.00002 0.00000 -0.00001 -0.00001 2.63208 R15 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R16 2.63220 0.00000 0.00000 -0.00004 -0.00004 2.63217 R17 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68452 -0.00002 0.00000 -0.00011 -0.00011 2.68441 R23 2.68428 0.00002 0.00000 0.00011 0.00011 2.68439 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06901 0.00000 0.00000 -0.00004 -0.00004 2.06897 A2 2.09662 0.00000 0.00000 0.00003 0.00003 2.09665 A3 2.09023 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69825 0.00000 0.00000 0.00012 0.00012 1.69838 A5 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A6 2.10627 0.00000 0.00000 -0.00011 -0.00011 2.10616 A7 1.73643 0.00000 0.00000 -0.00005 -0.00005 1.73639 A8 1.64351 0.00000 0.00000 0.00024 0.00024 1.64375 A9 2.02365 0.00000 0.00000 0.00001 0.00001 2.02367 A10 1.69878 0.00000 0.00000 -0.00014 -0.00014 1.69863 A11 2.07695 0.00000 0.00000 0.00002 0.00002 2.07697 A12 2.10584 0.00000 0.00000 0.00013 0.00013 2.10597 A13 1.73607 0.00000 0.00000 0.00004 0.00004 1.73612 A14 1.64430 0.00000 0.00000 -0.00021 -0.00021 1.64409 A15 2.02372 0.00000 0.00000 -0.00001 -0.00001 2.02370 A16 2.06887 0.00000 0.00000 0.00003 0.00003 2.06891 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A18 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A19 1.54564 0.00000 0.00000 0.00023 0.00023 1.54588 A20 1.86817 0.00000 0.00000 0.00010 0.00010 1.86827 A21 1.78514 -0.00001 0.00000 -0.00014 -0.00014 1.78500 A22 2.22105 0.00000 0.00000 -0.00011 -0.00011 2.22094 A23 2.03266 0.00000 0.00000 0.00000 0.00000 2.03266 A24 1.90158 0.00000 0.00000 -0.00001 -0.00001 1.90156 A25 1.86859 0.00000 0.00000 -0.00010 -0.00010 1.86849 A26 1.54634 0.00000 0.00000 -0.00019 -0.00019 1.54615 A27 1.78471 -0.00001 0.00000 0.00005 0.00005 1.78475 A28 2.22078 0.00000 0.00000 0.00007 0.00007 2.22085 A29 1.90153 0.00000 0.00000 0.00002 0.00002 1.90155 A30 2.03255 0.00000 0.00000 0.00005 0.00005 2.03261 A31 1.92282 0.00000 0.00000 -0.00005 -0.00005 1.92277 A32 1.88585 0.00000 0.00000 0.00007 0.00007 1.88592 A33 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A34 1.83831 0.00000 0.00000 -0.00004 -0.00004 1.83827 A35 1.93665 0.00000 0.00000 0.00000 0.00000 1.93666 A36 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A37 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A38 1.92267 0.00000 0.00000 0.00004 0.00004 1.92271 A39 1.88607 0.00000 0.00000 -0.00006 -0.00006 1.88601 A40 1.93669 0.00000 0.00000 -0.00001 -0.00001 1.93668 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83819 0.00000 0.00000 0.00003 0.00003 1.83822 A43 1.84720 0.00000 0.00000 0.00002 0.00002 1.84721 A44 1.84728 -0.00001 0.00000 -0.00007 -0.00007 1.84721 A45 1.87259 0.00001 0.00000 0.00001 0.00001 1.87260 A46 1.91794 -0.00001 0.00000 0.00000 0.00000 1.91794 A47 1.91216 0.00000 0.00000 0.00003 0.00003 1.91219 A48 1.91792 0.00001 0.00000 0.00003 0.00003 1.91795 A49 1.91230 -0.00001 0.00000 -0.00008 -0.00008 1.91222 A50 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 D1 -1.15210 0.00000 0.00000 -0.00010 -0.00010 -1.15220 D2 -2.98707 0.00000 0.00000 -0.00011 -0.00011 -2.98718 D3 0.58059 0.00000 0.00000 0.00024 0.00024 0.58083 D4 1.73998 0.00000 0.00000 -0.00015 -0.00015 1.73983 D5 -0.09498 0.00000 0.00000 -0.00016 -0.00016 -0.09514 D6 -2.81051 0.00000 0.00000 0.00019 0.00019 -2.81031 D7 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D8 2.89277 0.00000 0.00000 0.00010 0.00010 2.89286 D9 -2.89317 0.00000 0.00000 0.00006 0.00006 -2.89312 D10 -0.00026 0.00000 0.00000 0.00014 0.00014 -0.00011 D11 -3.03931 0.00000 0.00000 -0.00023 -0.00023 -3.03954 D12 0.99710 0.00000 0.00000 -0.00023 -0.00023 0.99687 D13 -1.00094 0.00000 0.00000 -0.00019 -0.00019 -1.00113 D14 -0.92514 0.00000 0.00000 -0.00025 -0.00025 -0.92539 D15 3.11126 0.00000 0.00000 -0.00024 -0.00024 3.11101 D16 1.11323 0.00000 0.00000 -0.00021 -0.00021 1.11302 D17 1.12023 0.00000 0.00000 -0.00019 -0.00019 1.12004 D18 -1.12656 0.00000 0.00000 -0.00018 -0.00018 -1.12674 D19 -3.12459 0.00000 0.00000 -0.00015 -0.00015 -3.12474 D20 -0.54905 0.00000 0.00000 -0.00075 -0.00075 -0.54980 D21 -2.72398 0.00000 0.00000 -0.00077 -0.00077 -2.72474 D22 1.55959 0.00000 0.00000 -0.00080 -0.00080 1.55879 D23 1.21434 0.00000 0.00000 -0.00047 -0.00047 1.21387 D24 -0.96058 0.00000 0.00000 -0.00049 -0.00049 -0.96108 D25 -2.96021 0.00000 0.00000 -0.00052 -0.00052 -2.96073 D26 3.00622 0.00000 0.00000 -0.00040 -0.00040 3.00583 D27 0.83130 0.00000 0.00000 -0.00042 -0.00042 0.83088 D28 -1.16832 0.00000 0.00000 -0.00045 -0.00045 -1.16877 D29 1.15255 0.00000 0.00000 -0.00008 -0.00008 1.15247 D30 -1.73942 0.00000 0.00000 -0.00017 -0.00017 -1.73958 D31 2.98740 0.00000 0.00000 -0.00011 -0.00011 2.98729 D32 0.09543 0.00000 0.00000 -0.00020 -0.00020 0.09523 D33 -0.58132 0.00000 0.00000 0.00023 0.00023 -0.58108 D34 2.80990 0.00000 0.00000 0.00014 0.00014 2.81005 D35 -0.99589 0.00000 0.00000 -0.00025 -0.00025 -0.99614 D36 3.04045 0.00000 0.00000 -0.00023 -0.00023 3.04022 D37 1.00206 0.00000 0.00000 -0.00024 -0.00024 1.00182 D38 -3.11006 0.00000 0.00000 -0.00024 -0.00024 -3.11030 D39 0.92627 0.00000 0.00000 -0.00022 -0.00022 0.92605 D40 -1.11211 0.00000 0.00000 -0.00023 -0.00023 -1.11235 D41 1.12757 0.00000 0.00000 -0.00018 -0.00018 1.12738 D42 -1.11928 0.00000 0.00000 -0.00016 -0.00016 -1.11945 D43 3.12552 0.00000 0.00000 -0.00018 -0.00018 3.12534 D44 2.72689 0.00000 0.00000 -0.00078 -0.00078 2.72611 D45 -1.55657 0.00000 0.00000 -0.00081 -0.00081 -1.55738 D46 0.55189 0.00000 0.00000 -0.00074 -0.00074 0.55115 D47 0.96247 0.00000 0.00000 -0.00050 -0.00050 0.96197 D48 2.96219 0.00000 0.00000 -0.00053 -0.00053 2.96166 D49 -1.21253 0.00000 0.00000 -0.00047 -0.00047 -1.21300 D50 -0.82943 0.00000 0.00000 -0.00044 -0.00044 -0.82987 D51 1.17029 0.00000 0.00000 -0.00047 -0.00047 1.16982 D52 -3.00443 0.00000 0.00000 -0.00040 -0.00040 -3.00483 D53 -0.00071 0.00000 0.00000 0.00028 0.00028 -0.00043 D54 1.77265 0.00000 0.00000 -0.00003 -0.00003 1.77263 D55 -1.91860 0.00000 0.00000 0.00027 0.00027 -1.91833 D56 -1.77291 0.00000 0.00000 -0.00007 -0.00007 -1.77298 D57 0.00045 0.00000 0.00000 -0.00037 -0.00037 0.00008 D58 2.59239 0.00000 0.00000 -0.00008 -0.00008 2.59231 D59 1.91749 -0.00001 0.00000 0.00017 0.00017 1.91765 D60 -2.59234 0.00000 0.00000 -0.00014 -0.00014 -2.59247 D61 -0.00040 0.00000 0.00000 0.00016 0.00016 -0.00024 D62 2.16082 0.00000 0.00000 -0.00002 -0.00002 2.16080 D63 -2.47188 0.00000 0.00000 0.00018 0.00018 -2.47170 D64 0.18742 0.00000 0.00000 -0.00006 -0.00006 0.18736 D65 -2.16047 0.00000 0.00000 -0.00007 -0.00007 -2.16054 D66 -0.18681 0.00000 0.00000 -0.00016 -0.00016 -0.18697 D67 2.47169 0.00000 0.00000 0.00010 0.00010 2.47179 D68 -0.00180 0.00000 0.00000 0.00093 0.00093 -0.00088 D69 2.16544 0.00000 0.00000 0.00097 0.00097 2.16641 D70 -2.09926 0.00000 0.00000 0.00101 0.00101 -2.09825 D71 -2.16923 0.00000 0.00000 0.00100 0.00100 -2.16823 D72 -0.00199 0.00000 0.00000 0.00104 0.00104 -0.00095 D73 2.01650 0.00000 0.00000 0.00108 0.00108 2.01758 D74 2.09535 0.00000 0.00000 0.00103 0.00103 2.09638 D75 -2.02059 0.00000 0.00000 0.00107 0.00107 -2.01952 D76 -0.00210 0.00000 0.00000 0.00111 0.00111 -0.00099 D77 -0.30147 0.00000 0.00000 -0.00004 -0.00004 -0.30151 D78 1.78317 0.00001 0.00000 0.00000 0.00000 1.78317 D79 -2.37614 0.00000 0.00000 0.00002 0.00002 -2.37612 D80 0.30124 0.00000 0.00000 0.00013 0.00013 0.30136 D81 -1.78341 0.00000 0.00000 0.00010 0.00010 -1.78331 D82 2.37582 0.00000 0.00000 0.00013 0.00013 2.37595 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001628 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-1.691236D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3827 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3016 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3006 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3928 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5454 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1278 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7616 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3027 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0027 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6804 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4903 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1661 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9468 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3328 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0003 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6559 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4697 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.2116 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9504 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5376 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7618 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1338 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5588 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0382 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2808 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2566 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4629 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9523 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0625 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5987 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2561 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2414 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9496 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4566 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1697 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0512 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.826 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3273 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9619 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1829 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8257 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1607 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.064 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9639 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1841 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3205 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8366 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8413 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2916 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8898 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5585 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8886 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5665 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5839 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0106 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1463 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2656 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6937 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.442 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0301 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0087 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7433 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7667 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0147 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1395 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.1294 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3495 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0069 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.262 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7831 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.1842 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5469 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0258 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.4584 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.0723 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.3577 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5765 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0374 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6074 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.244 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.63 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9399 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0363 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6612 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1654 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4679 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.3069 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 160.9956 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0603 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.2047 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.414 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.1935 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0715 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7193 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.6048 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1302 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0791 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.2394 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.185 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.6209 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.1456 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.7212 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.4729 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5228 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 67.0529 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1412 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0409 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5654 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.9275 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5804 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0258 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5329 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8638 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5299 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0228 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.8056 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6285 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7383 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.7856 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7035 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6172 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.1034 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.0704 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.2785 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.2877 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) -0.1139 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.5371 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.0548 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.7714 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.1203 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2727 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1681 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1429 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2595 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.1821 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.1245 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784937 -0.704142 1.530214 2 6 0 1.108522 -1.365994 0.360068 3 6 0 1.106762 1.366808 0.356893 4 6 0 0.783920 0.707300 1.528610 5 1 0 0.318212 -1.243164 2.350803 6 1 0 0.316209 1.247514 2.347847 7 6 0 -0.716214 -0.693171 -0.870804 8 1 0 -0.387690 -1.348948 -1.665438 9 6 0 -0.716121 0.690218 -0.872707 10 1 0 -0.387797 1.343543 -1.669461 11 1 0 0.968767 2.445612 0.303056 12 1 0 0.971754 -2.445076 0.308699 13 6 0 2.115896 0.778755 -0.607452 14 1 0 1.946189 1.171169 -1.619135 15 1 0 3.112744 1.139926 -0.319281 16 6 0 2.115903 -0.778904 -0.606677 17 1 0 1.944188 -1.172367 -1.617629 18 1 0 3.113350 -1.139803 -0.320242 19 8 0 -1.780442 -1.144400 -0.093747 20 8 0 -1.780661 1.143683 -0.097272 21 6 0 -2.578944 0.000054 0.172107 22 1 0 -3.467450 -0.001008 -0.484045 23 1 0 -2.877834 0.001577 1.224039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382750 0.000000 3 C 2.401893 2.732805 0.000000 4 C 1.411443 2.401958 1.382787 0.000000 5 H 1.087080 2.145391 3.377787 2.167302 0.000000 6 H 2.167300 3.377787 2.145484 1.087076 2.490681 7 C 2.831689 2.301607 3.012307 3.157357 3.428014 8 H 3.464538 2.518256 3.701154 3.975269 4.079176 9 C 3.157760 3.012816 2.300563 2.831384 3.898567 10 H 3.975706 3.701290 2.518007 3.464878 4.832393 11 H 3.385360 3.814593 1.088926 2.134919 4.268906 12 H 2.134912 1.088927 3.814578 3.385400 2.458027 13 C 2.922337 2.559462 1.514635 2.518339 4.008878 14 H 3.844957 3.325075 2.155828 3.387379 4.923385 15 H 3.498558 3.279948 2.129002 3.004212 4.540692 16 C 2.518603 1.514625 2.559475 2.922743 3.491979 17 H 3.387037 2.155717 3.323768 3.844241 4.289203 18 H 3.005910 2.129160 3.281464 3.500898 3.867552 19 O 3.067939 2.932774 3.852946 3.554826 3.223341 20 O 3.556046 3.854220 2.931427 3.067734 4.011904 21 C 3.695408 3.936854 3.935301 3.694475 3.832208 22 H 4.757566 4.849250 4.847836 4.756745 4.889842 23 H 3.742683 4.302060 4.300326 3.741557 3.610220 6 7 8 9 10 6 H 0.000000 7 C 3.897675 0.000000 8 H 4.831515 1.081394 0.000000 9 C 3.427572 1.383391 2.212349 0.000000 10 H 4.079658 2.212219 2.692494 1.081410 0.000000 11 H 2.458137 3.750875 4.484822 2.702346 2.635459 12 H 4.268850 2.703633 2.635678 3.751627 4.484989 13 C 3.491762 3.202619 3.451723 2.845790 2.777648 14 H 4.289476 3.335288 3.435130 2.806485 2.340884 15 H 3.865974 4.280811 4.501074 3.894705 3.757424 16 C 4.009299 2.845698 2.777391 3.201476 3.450044 17 H 4.922514 2.804481 2.339042 3.331873 3.430838 18 H 4.543344 3.894632 3.756404 4.280075 4.499493 19 O 4.009811 1.392841 2.109931 2.259509 3.257636 20 O 3.222770 2.259520 3.257717 1.392901 2.109927 21 C 3.830393 2.244547 3.161957 2.244565 3.161876 22 H 4.888200 2.863210 3.563363 2.863331 3.563326 23 H 3.607938 3.089279 4.046457 3.089267 4.046418 11 12 13 14 15 11 H 0.000000 12 H 4.890692 0.000000 13 C 2.218861 3.541395 0.000000 14 H 2.504871 4.212278 1.098313 0.000000 15 H 2.586264 4.222610 1.098724 1.746839 0.000000 16 C 3.541333 2.218810 1.557658 2.203782 2.181329 17 H 4.210731 2.505225 2.203819 2.343537 2.897919 18 H 4.224090 2.585679 2.181345 2.896546 2.279730 19 O 4.539140 3.070554 4.375371 4.645045 5.404839 20 O 3.068328 4.540901 3.946722 4.025696 4.898440 21 C 4.310934 4.313325 4.822407 5.005685 5.825469 22 H 5.126939 5.129175 5.638884 5.654194 6.680407 23 H 4.649500 4.652234 5.375473 5.720383 6.290048 16 17 18 19 20 16 C 0.000000 17 H 1.098328 0.000000 18 H 1.098724 1.746773 0.000000 19 O 3.946921 4.024409 4.899033 0.000000 20 O 4.374819 4.642205 5.405124 2.288086 0.000000 21 C 4.822330 5.003644 5.826139 1.420584 1.420460 22 H 5.638616 5.651807 6.680615 2.075012 2.074890 23 H 5.375693 5.718839 6.291410 2.062545 2.062537 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806988 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 -0.814247 0.706449 1.466466 2 6 0 -1.103699 1.366517 0.286413 3 6 0 -1.102089 -1.366287 0.287483 4 6 0 -0.813308 -0.704993 1.467058 5 1 0 -0.371471 1.246711 2.299419 6 1 0 -0.369602 -1.243969 2.300343 7 6 0 0.755908 0.691725 -0.889984 8 1 0 0.450627 1.346295 -1.694817 9 6 0 0.755749 -0.691666 -0.889766 10 1 0 0.450615 -1.346199 -1.694704 11 1 0 -0.962685 -2.445178 0.239327 12 1 0 -0.965404 2.445513 0.237377 13 6 0 -2.082778 -0.779671 -0.706626 14 1 0 -1.883834 -1.173646 -1.712357 15 1 0 -3.087596 -1.140357 -0.446934 16 6 0 -2.082670 0.777986 -0.708240 17 1 0 -1.881672 1.169889 -1.714390 18 1 0 -3.087973 1.139368 -0.451409 19 8 0 1.797191 1.144101 -0.083081 20 8 0 1.797311 -1.143984 -0.083087 21 6 0 2.587546 0.000022 0.207576 22 1 0 3.494709 0.000038 -0.422531 23 1 0 2.855801 0.000102 1.267736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534083 0.9990172 0.9274010 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16813 -10.28602 -10.23738 -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 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24289 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05342 1.07611 1.12042 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19958 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31432 1.32931 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53313 1.56384 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02323 2.05926 2.07781 Alpha virt. eigenvalues -- 2.09878 2.11356 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27960 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45988 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51087 2.55042 2.59075 2.63365 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80344 2.88867 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01188 4.12428 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16813 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00015 -0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00021 -0.00033 3 2PX 0.00007 0.00000 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00079 0.00056 0.00055 0.00021 0.00042 7 3PX -0.00009 0.00004 0.00004 0.00015 0.00041 8 3PY 0.00024 -0.00017 0.00012 -0.00017 -0.00110 9 3PZ 0.00030 -0.00014 -0.00013 -0.00011 0.00054 10 4XX 0.00009 -0.00002 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00000 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 -0.00001 0.00000 -0.00014 -0.00013 13 4XY 0.00001 -0.00002 0.00001 -0.00004 -0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00001 0.00000 -0.00004 0.00000 16 2 C 1S -0.00002 0.00000 0.00003 -0.00009 -0.00025 17 2S -0.00014 0.00000 0.00008 -0.00039 -0.00093 18 2PX 0.00005 0.00001 0.00004 -0.00006 -0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 21 3S 0.00103 -0.00015 -0.00054 0.00140 0.00418 22 3PX -0.00012 -0.00008 -0.00018 0.00077 0.00117 23 3PY -0.00042 0.00009 0.00037 -0.00027 -0.00133 24 3PZ -0.00030 -0.00012 -0.00029 -0.00005 0.00027 25 4XX 0.00003 -0.00001 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00029 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 29 4XZ 0.00001 -0.00001 -0.00002 -0.00008 -0.00009 30 4YZ 0.00002 0.00001 0.00002 0.00000 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00024 32 2S 0.00002 -0.00013 0.00008 -0.00040 0.00093 33 2PX 0.00001 0.00005 0.00004 -0.00007 0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00030 0.00099 -0.00055 0.00145 -0.00417 37 3PX -0.00006 -0.00013 -0.00018 0.00078 -0.00116 38 3PY -0.00014 0.00040 -0.00038 0.00029 -0.00133 39 3PZ -0.00007 -0.00031 -0.00029 -0.00005 -0.00027 40 4XX -0.00001 0.00003 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00009 0.00009 45 4YZ -0.00001 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S -0.00001 0.00003 -0.00001 -0.00016 0.00014 47 2S -0.00005 0.00006 -0.00003 -0.00022 0.00032 48 2PX -0.00001 0.00007 -0.00004 -0.00009 0.00005 49 2PY 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 51 3S 0.00067 -0.00070 0.00056 0.00021 -0.00042 52 3PX 0.00006 -0.00008 0.00004 0.00015 -0.00041 53 3PY 0.00020 -0.00021 -0.00012 0.00018 -0.00110 54 3PZ -0.00018 0.00028 -0.00013 -0.00010 -0.00054 55 4XX -0.00003 0.00008 -0.00003 -0.00015 0.00015 56 4YY -0.00001 0.00005 -0.00001 -0.00013 0.00013 57 4ZZ -0.00001 0.00004 0.00000 -0.00014 0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 59 4XZ 0.00000 -0.00002 0.00002 -0.00003 0.00002 60 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00005 -0.00002 62 2S -0.00005 0.00002 -0.00005 -0.00014 -0.00013 63 6 H 1S -0.00002 0.00004 -0.00003 0.00005 0.00002 64 2S 0.00003 -0.00005 -0.00005 -0.00014 0.00013 65 7 C 1S 0.00001 -0.00001 -0.00012 0.69843 0.70596 66 2S 0.00028 0.00008 -0.00037 0.03442 0.03579 67 2PX 0.00026 -0.00003 0.00006 0.00042 0.00033 68 2PY 0.00015 0.00004 0.00013 0.00028 -0.00006 69 2PZ 0.00022 -0.00001 0.00003 0.00052 0.00061 70 3S -0.00209 0.00008 0.00099 -0.00716 -0.01894 71 3PX -0.00105 0.00042 0.00084 0.00005 0.00002 72 3PY -0.00068 -0.00006 -0.00051 -0.00058 0.00447 73 3PZ -0.00097 0.00036 0.00071 -0.00058 -0.00249 74 4XX 0.00010 -0.00002 0.00012 -0.00635 -0.00614 75 4YY 0.00010 -0.00010 -0.00003 -0.00640 -0.00593 76 4ZZ 0.00005 -0.00004 -0.00006 -0.00631 -0.00611 77 4XY 0.00007 0.00003 -0.00004 0.00009 -0.00004 78 4XZ 0.00007 -0.00001 0.00017 0.00019 0.00021 79 4YZ 0.00007 0.00003 0.00001 -0.00008 -0.00001 80 8 H 1S 0.00009 0.00008 0.00006 -0.00027 -0.00008 81 2S 0.00000 0.00010 0.00031 0.00162 0.00089 82 9 C 1S -0.00001 0.00000 -0.00012 0.70562 -0.69877 83 2S 0.00004 0.00029 -0.00037 0.03478 -0.03544 84 2PX -0.00007 0.00025 0.00006 0.00042 -0.00032 85 2PY -0.00002 -0.00015 -0.00013 -0.00028 -0.00007 86 2PZ -0.00004 0.00022 0.00003 0.00053 -0.00061 87 3S 0.00037 -0.00206 0.00100 -0.00737 0.01887 88 3PX 0.00056 -0.00098 0.00084 0.00004 -0.00001 89 3PY -0.00003 0.00068 0.00051 0.00053 0.00447 90 3PZ 0.00049 -0.00091 0.00071 -0.00061 0.00249 91 4XX -0.00003 0.00010 0.00012 -0.00641 0.00608 92 4YY -0.00012 0.00009 -0.00003 -0.00646 0.00586 93 4ZZ -0.00005 0.00004 -0.00006 -0.00638 0.00604 94 4XY -0.00002 -0.00007 0.00004 -0.00009 -0.00004 95 4XZ -0.00002 0.00007 0.00017 0.00020 -0.00020 96 4YZ -0.00002 -0.00007 -0.00001 0.00008 -0.00001 97 10 H 1S 0.00006 0.00010 0.00006 -0.00027 0.00008 98 2S 0.00010 0.00001 0.00031 0.00163 -0.00088 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S -0.00002 0.00006 -0.00012 -0.00010 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S 0.00007 -0.00001 -0.00012 -0.00011 -0.00006 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 104 2S -0.00004 0.00013 -0.00005 -0.00009 0.00007 105 2PX -0.00002 0.00001 -0.00004 -0.00013 0.00014 106 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 107 2PZ 0.00000 -0.00002 0.00000 0.00005 0.00002 108 3S 0.00031 -0.00091 0.00003 0.00020 0.00052 109 3PX 0.00019 -0.00043 0.00022 0.00031 -0.00031 110 3PY 0.00016 -0.00005 0.00017 -0.00004 0.00019 111 3PZ 0.00002 -0.00017 0.00006 -0.00029 0.00051 112 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 113 4YY 0.00000 0.00003 -0.00003 -0.00005 0.00004 114 4ZZ 0.00000 0.00002 -0.00002 -0.00003 0.00003 115 4XY 0.00001 0.00001 0.00000 -0.00003 -0.00001 116 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 117 4YZ 0.00000 0.00000 0.00002 -0.00002 0.00005 118 14 H 1S -0.00002 0.00006 -0.00002 -0.00003 0.00004 119 2S 0.00001 -0.00002 0.00007 -0.00037 0.00027 120 15 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 121 2S 0.00006 -0.00008 0.00011 0.00032 -0.00036 122 16 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00005 123 2S 0.00013 -0.00002 -0.00005 -0.00009 -0.00007 124 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 125 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 126 2PZ -0.00002 0.00000 0.00000 0.00005 -0.00002 127 3S -0.00094 0.00018 0.00003 0.00022 -0.00052 128 3PX -0.00045 0.00013 0.00022 0.00031 0.00031 129 3PY 0.00007 -0.00015 -0.00017 0.00003 0.00019 130 3PZ -0.00017 0.00000 0.00006 -0.00028 -0.00052 131 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 132 4YY 0.00003 0.00000 -0.00003 -0.00005 -0.00005 133 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 134 4XY -0.00001 -0.00001 0.00000 0.00003 -0.00001 135 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 136 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 137 17 H 1S 0.00007 -0.00001 -0.00002 -0.00003 -0.00004 138 2S -0.00003 0.00001 0.00007 -0.00036 -0.00027 139 18 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 140 2S -0.00009 0.00005 0.00011 0.00031 0.00036 141 19 O 1S 0.99023 0.07007 -0.00006 -0.00003 -0.00013 142 2S 0.02568 0.00189 0.00005 0.00011 -0.00031 143 2PX -0.00013 0.00000 -0.00010 0.00010 0.00007 144 2PY -0.00087 -0.00004 0.00000 -0.00004 0.00003 145 2PZ -0.00031 -0.00002 -0.00005 0.00003 0.00003 146 3S 0.01314 0.00067 0.00094 -0.00010 0.00324 147 3PX -0.00031 0.00004 0.00058 -0.00043 -0.00052 148 3PY -0.00038 -0.00012 0.00045 0.00072 -0.00022 149 3PZ -0.00021 0.00007 0.00039 0.00015 -0.00001 150 4XX -0.00820 -0.00058 -0.00014 -0.00014 -0.00034 151 4YY -0.00826 -0.00062 -0.00049 -0.00001 -0.00036 152 4ZZ -0.00818 -0.00053 0.00005 -0.00005 -0.00033 153 4XY 0.00003 0.00000 0.00025 -0.00003 -0.00016 154 4XZ -0.00003 -0.00001 -0.00017 -0.00030 -0.00037 155 4YZ -0.00001 0.00000 0.00004 -0.00014 -0.00014 156 20 O 1S -0.07005 0.99023 -0.00006 -0.00003 0.00013 157 2S -0.00174 0.02569 0.00005 0.00011 0.00031 158 2PX 0.00002 -0.00012 -0.00010 0.00010 -0.00007 159 2PY -0.00009 0.00087 0.00000 0.00004 0.00003 160 2PZ 0.00002 -0.00031 -0.00005 0.00003 -0.00003 161 3S -0.00119 0.01310 0.00094 -0.00006 -0.00324 162 3PX 0.00008 -0.00030 0.00058 -0.00043 0.00052 163 3PY 0.00006 0.00039 -0.00045 -0.00072 -0.00023 164 3PZ 0.00010 -0.00019 0.00039 0.00015 0.00001 165 4XX 0.00058 -0.00820 -0.00014 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0.002195 -0.034298 -0.005822 -0.000002 -0.000064 16 C -0.024799 0.371286 -0.035073 -0.030135 0.005623 -0.000116 17 H 0.003484 -0.037732 0.001620 0.000901 -0.000185 0.000016 18 H -0.005790 -0.034282 0.002216 0.001820 -0.000064 -0.000001 19 O 0.001627 -0.020409 -0.000066 0.002504 0.000453 -0.000013 20 O 0.002483 -0.000060 -0.020464 0.001624 -0.000013 0.000456 21 C 0.002089 0.001060 0.001063 0.002096 0.000109 0.000109 22 H 0.000172 -0.000104 -0.000105 0.000173 0.000002 0.000002 23 H -0.000027 0.000222 0.000224 -0.000027 0.000087 0.000088 7 8 9 10 11 12 1 C -0.014240 -0.000245 -0.027107 0.001153 0.007059 -0.038387 2 C 0.108620 -0.025370 -0.005094 0.001566 0.000197 0.361727 3 C -0.005098 0.001566 0.108706 -0.025398 0.361730 0.000197 4 C -0.027164 0.001157 -0.014309 -0.000238 -0.038393 0.007058 5 H 0.000048 -0.000105 0.000247 0.000012 -0.000146 -0.007912 6 H 0.000247 0.000012 0.000045 -0.000105 -0.007910 -0.000146 7 C 4.925748 0.363412 0.511396 -0.045542 0.000946 -0.008913 8 H 0.363412 0.566917 -0.045557 -0.000242 -0.000045 0.000010 9 C 0.511396 -0.045557 4.925855 0.363413 -0.008936 0.000942 10 H -0.045542 -0.000242 0.363413 0.566971 0.000004 -0.000045 11 H 0.000946 -0.000045 -0.008936 0.000004 0.610142 -0.000003 12 H -0.008913 0.000010 0.000942 -0.000045 -0.000003 0.610163 13 C -0.008682 0.000180 -0.016368 -0.002053 -0.053184 0.005215 14 H 0.000463 -0.000508 -0.005272 0.007896 -0.001220 -0.000165 15 H 0.000387 0.000014 0.002107 -0.000275 -0.000537 -0.000109 16 C -0.016289 -0.002080 -0.008670 0.000174 0.005215 -0.053200 17 H -0.005304 0.007929 0.000464 -0.000513 -0.000165 -0.001203 18 H 0.002105 -0.000275 0.000389 0.000014 -0.000109 -0.000547 19 O 0.232664 -0.034862 -0.040896 0.002096 -0.000014 0.000692 20 O -0.040899 0.002094 0.232654 -0.034871 0.000696 -0.000014 21 C -0.062501 0.005511 -0.062520 0.005511 -0.000074 -0.000073 22 H 0.005051 0.000721 0.005057 0.000722 0.000000 0.000000 23 H 0.005088 -0.000315 0.005082 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030100 0.000897 0.001834 -0.024799 0.003484 -0.005790 2 C -0.035108 0.001638 0.002195 0.371286 -0.037732 -0.034282 3 C 0.371189 -0.037684 -0.034298 -0.035073 0.001620 0.002216 4 C -0.024796 0.003495 -0.005822 -0.030135 0.000901 0.001820 5 H -0.000117 0.000016 -0.000002 0.005623 -0.000185 -0.000064 6 H 0.005621 -0.000185 -0.000064 -0.000116 0.000016 -0.000001 7 C -0.008682 0.000463 0.000387 -0.016289 -0.005304 0.002105 8 H 0.000180 -0.000508 0.000014 -0.002080 0.007929 -0.000275 9 C -0.016368 -0.005272 0.002107 -0.008670 0.000464 0.000389 10 H -0.002053 0.007896 -0.000275 0.000174 -0.000513 0.000014 11 H -0.053184 -0.001220 -0.000537 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053200 -0.001203 -0.000547 13 C 5.075104 0.356931 0.368646 0.329147 -0.028738 -0.035153 14 H 0.356931 0.625180 -0.043435 -0.028750 -0.011487 0.004705 15 H 0.368646 -0.043435 0.601455 -0.035157 0.004717 -0.010680 16 C 0.329147 -0.028750 -0.035157 5.075073 0.356889 0.368640 17 H -0.028738 -0.011487 0.004717 0.356889 0.625309 -0.043463 18 H -0.035153 0.004705 -0.010680 0.368640 -0.043463 0.601487 19 O 0.000172 -0.000004 -0.000001 0.000364 0.000143 -0.000024 20 O 0.000369 0.000142 -0.000024 0.000171 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001627 0.002483 0.002089 0.000172 -0.000027 2 C -0.020409 -0.000060 0.001060 -0.000104 0.000222 3 C -0.000066 -0.020464 0.001063 -0.000105 0.000224 4 C 0.002504 0.001624 0.002096 0.000173 -0.000027 5 H 0.000453 -0.000013 0.000109 0.000002 0.000087 6 H -0.000013 0.000456 0.000109 0.000002 0.000088 7 C 0.232664 -0.040899 -0.062501 0.005051 0.005088 8 H -0.034862 0.002094 0.005511 0.000721 -0.000315 9 C -0.040896 0.232654 -0.062520 0.005057 0.005082 10 H 0.002096 -0.034871 0.005511 0.000722 -0.000316 11 H -0.000014 0.000696 -0.000074 0.000000 0.000003 12 H 0.000692 -0.000014 -0.000073 0.000000 0.000003 13 C 0.000172 0.000369 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000364 0.000171 0.000003 0.000003 -0.000003 17 H 0.000143 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198825 -0.046017 0.265647 -0.050460 -0.034076 20 O -0.046017 8.198902 0.265695 -0.050484 -0.034085 21 C 0.265647 0.265695 4.653385 0.344927 0.370046 22 H -0.050460 -0.050484 0.344927 0.685956 -0.067650 23 H -0.034076 -0.034085 0.370046 -0.067650 0.603081 Mulliken charges: 1 1 C -0.101559 2 C -0.147885 3 C -0.147928 4 C -0.101635 5 H 0.123299 6 H 0.123298 7 C 0.078457 8 H 0.160082 9 C 0.078371 10 H 0.160064 11 H 0.124742 12 H 0.124710 13 C -0.278278 14 H 0.127358 15 H 0.149045 16 C -0.278317 17 H 0.127334 18 H 0.149013 19 O -0.478345 20 O -0.478350 21 C 0.207933 22 H 0.126014 23 H 0.152579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021740 2 C -0.023175 3 C -0.023186 4 C 0.021663 7 C 0.238539 9 C 0.238435 13 C -0.001875 16 C -0.001971 19 O -0.478345 20 O -0.478350 21 C 0.486526 Electronic spatial extent (au): = 1485.2020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3030 ZZ= -62.1437 XY= -0.0003 XZ= 2.8245 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= -0.0003 XZ= 2.8245 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7709 YYY= 0.0031 ZZZ= -0.9027 XYY= -4.0797 XXY= 0.0014 XXZ= 0.4499 XZZ= 11.0205 YZZ= 0.0032 YYZ= -2.8067 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9354 YYYY= -453.5187 ZZZZ= -374.8240 XXXY= 0.0065 XXXZ= 18.8639 YYYX= -0.0135 YYYZ= 0.0032 ZZZX= 10.3943 ZZZY= 0.0151 XXYY= -281.2303 XXZZ= -255.2346 YYZZ= -134.5014 XXYZ= -0.0092 YYXZ= 1.1862 ZZXY= 0.0000 N-N= 6.491404805851D+02 E-N=-2.463388665642D+03 KE= 4.958692220861D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168162 29.026296 2 O -19.168130 29.026324 3 O -10.286021 15.888300 4 O -10.237378 15.880866 5 O -10.236770 15.892189 6 O -10.185786 15.881682 7 O -10.185615 15.887763 8 O -10.185000 15.891274 9 O -10.184984 15.885143 10 O -10.169180 15.876571 11 O -10.168689 15.886132 12 O -1.102107 2.290469 13 O -1.006400 2.783786 14 O -0.830584 1.393772 15 O -0.761101 1.732925 16 O -0.735993 1.473516 17 O -0.729961 1.511909 18 O -0.641460 1.871423 19 O -0.607851 1.696321 20 O -0.606735 1.505553 21 O -0.585296 1.405904 22 O -0.528808 1.344182 23 O -0.500666 1.235634 24 O -0.494694 0.988538 25 O -0.470845 1.372443 26 O -0.453098 1.129743 27 O -0.451441 1.558042 28 O -0.439879 1.455841 29 O -0.408475 1.373782 30 O -0.397521 1.222865 31 O -0.388484 1.335243 32 O -0.379533 1.738038 33 O -0.362679 1.576933 34 O -0.351205 2.030746 35 O -0.345828 1.372120 36 O -0.328501 2.080182 37 O -0.322522 1.474648 38 O -0.317251 1.376127 39 O -0.274653 1.485656 40 O -0.196485 1.364435 41 O -0.190512 1.731295 42 V -0.004623 1.485919 43 V 0.015432 1.609532 44 V 0.081000 0.915250 45 V 0.109303 1.687670 46 V 0.112671 1.183887 47 V 0.119652 0.934085 48 V 0.130575 1.027757 49 V 0.133833 1.168522 50 V 0.145661 1.769774 51 V 0.154502 1.476342 52 V 0.169646 1.340440 53 V 0.171652 1.166047 54 V 0.175190 1.480506 55 V 0.180022 1.673961 56 V 0.197236 1.279985 57 V 0.202997 1.210224 58 V 0.212508 2.247421 59 V 0.242893 1.377791 60 V 0.243187 1.425948 61 V 0.247893 1.298384 62 V 0.305766 1.659863 63 V 0.317431 1.461576 64 V 0.328671 1.784473 65 V 0.375846 2.420449 66 V 0.435522 1.974848 67 V 0.470778 1.836050 68 V 0.482679 1.849539 69 V 0.487323 1.723780 70 V 0.505732 1.943649 71 V 0.530409 2.089350 72 V 0.534096 2.108453 73 V 0.546820 2.682748 74 V 0.570172 2.010583 75 V 0.573646 2.105212 76 V 0.582491 1.896920 77 V 0.582923 2.329091 78 V 0.605970 2.037494 79 V 0.626448 1.941517 80 V 0.646686 2.544722 81 V 0.651716 2.585741 82 V 0.680279 2.396427 83 V 0.691777 2.207436 84 V 0.725479 2.419981 85 V 0.738150 2.502892 86 V 0.747095 2.102299 87 V 0.763052 2.595379 88 V 0.804863 2.689992 89 V 0.813018 2.493202 90 V 0.824735 2.636246 91 V 0.835673 2.550307 92 V 0.847809 2.544313 93 V 0.849119 2.717030 94 V 0.859114 2.467632 95 V 0.866605 2.758896 96 V 0.882299 2.477179 97 V 0.888052 2.763366 98 V 0.891083 2.716548 99 V 0.897252 2.421010 100 V 0.904020 2.640390 101 V 0.919497 2.645884 102 V 0.950552 2.581734 103 V 0.962273 2.723127 104 V 0.973367 2.502602 105 V 0.985610 2.701971 106 V 1.011353 2.626820 107 V 1.053422 2.444149 108 V 1.076109 2.863458 109 V 1.120415 2.670216 110 V 1.129669 2.448774 111 V 1.140309 2.491421 112 V 1.148103 2.912492 113 V 1.199583 2.730076 114 V 1.202994 2.411546 115 V 1.251517 2.442988 116 V 1.289948 2.614069 117 V 1.314324 3.088552 118 V 1.329311 2.513680 119 V 1.399920 2.550939 120 V 1.415026 2.593769 121 V 1.441396 2.613791 122 V 1.462968 2.614748 123 V 1.486727 2.665673 124 V 1.533134 2.751258 125 V 1.563844 2.815483 126 V 1.584163 2.784712 127 V 1.628997 2.826470 128 V 1.644018 2.794665 129 V 1.679856 2.875113 130 V 1.732437 2.883878 131 V 1.746852 2.873375 132 V 1.759796 3.108692 133 V 1.792156 3.008149 134 V 1.857994 3.081159 135 V 1.870887 3.167621 136 V 1.893820 3.375171 137 V 1.898628 3.266024 138 V 1.944159 3.272833 139 V 1.961283 3.453987 140 V 1.963133 3.439895 141 V 1.988866 3.731353 142 V 2.013150 3.677651 143 V 2.015458 3.676315 144 V 2.023227 3.500441 145 V 2.059255 3.569032 146 V 2.077811 3.498392 147 V 2.098776 3.469679 148 V 2.113560 3.535468 149 V 2.181232 3.674477 150 V 2.183727 3.631570 151 V 2.237839 3.551360 152 V 2.261887 3.625861 153 V 2.278209 3.580883 154 V 2.279605 3.533944 155 V 2.316265 3.724422 156 V 2.318613 3.591505 157 V 2.372386 3.754092 158 V 2.414590 3.847207 159 V 2.448608 3.809382 160 V 2.459883 3.794938 161 V 2.464066 3.874404 162 V 2.482316 3.840150 163 V 2.510873 4.035258 164 V 2.550421 3.953424 165 V 2.590754 4.382817 166 V 2.633650 4.414802 167 V 2.648731 4.252921 168 V 2.674129 4.230536 169 V 2.691909 4.389557 170 V 2.701511 4.314816 171 V 2.754755 4.306852 172 V 2.767601 4.287604 173 V 2.803437 4.638500 174 V 2.888674 4.501862 175 V 2.896737 4.660062 176 V 2.943393 4.756898 177 V 3.132745 4.935564 178 V 3.137581 4.878388 179 V 4.011877 10.923825 180 V 4.124283 10.773734 181 V 4.127727 10.127783 182 V 4.223116 10.317928 183 V 4.288359 10.231820 184 V 4.360760 10.435597 185 V 4.379888 10.329532 186 V 4.448617 10.394591 187 V 4.508999 10.502724 188 V 4.603244 10.567447 189 V 4.870925 11.529544 Total kinetic energy from orbitals= 4.958692220861D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|TYY15|20-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,0.7849371008,-0.7041419934,1.5302144549|C,1.108521509,-1.3659939049 ,0.3600682513|C,1.1067622873,1.3668082296,0.3568927025|C,0.7839195082, 0.7072999967,1.5286099253|H,0.3182120502,-1.2431642529,2.3508030842|H, 0.3162090869,1.2475143667,2.3478466734|C,-0.7162136232,-0.6931711405,- 0.8708040463|H,-0.3876896885,-1.3489476854,-1.6654378971|C,-0.71612093 19,0.6902183369,-0.8727066982|H,-0.3877974009,1.3435431144,-1.66946078 57|H,0.9687667102,2.4456120541,0.3030563941|H,0.9717535728,-2.44507557 78,0.3086990281|C,2.1158961975,0.7787545314,-0.6074523294|H,1.94618878 95,1.171168535,-1.6191345929|H,3.1127444462,1.1399262512,-0.3192810076 |C,2.1159029741,-0.77890363,-0.6066765253|H,1.9441878261,-1.1723673613 ,-1.6176290996|H,3.1133500372,-1.1398030368,-0.3202418657|O,-1.7804418 318,-1.1444001767,-0.0937470943|O,-1.7806607391,1.1436826861,-0.097271 9022|C,-2.5789439224,0.0000540875,0.1721072616|H,-3.4674501281,-0.0010 081687,-0.4840452142|H,-2.8778338302,0.0015767387,1.2240392832||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.960e-009|RMSF=6.98 9e-006|Dipole=0.0626476,-0.0006304,-0.4248325|Quadrupole=0.4525365,-1. 7110989,1.2585624,-0.00339,-2.1268594,0.0041268|PG=C01 [X(C9H12O2)]||@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 28 minutes 53.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:04:53 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7849371008,-0.7041419934,1.5302144549 C,0,1.108521509,-1.3659939049,0.3600682513 C,0,1.1067622873,1.3668082296,0.3568927025 C,0,0.7839195082,0.7072999967,1.5286099253 H,0,0.3182120502,-1.2431642529,2.3508030842 H,0,0.3162090869,1.2475143667,2.3478466734 C,0,-0.7162136232,-0.6931711405,-0.8708040463 H,0,-0.3876896885,-1.3489476854,-1.6654378971 C,0,-0.7161209319,0.6902183369,-0.8727066982 H,0,-0.3877974009,1.3435431144,-1.6694607857 H,0,0.9687667102,2.4456120541,0.3030563941 H,0,0.9717535728,-2.4450755778,0.3086990281 C,0,2.1158961975,0.7787545314,-0.6074523294 H,0,1.9461887895,1.171168535,-1.6191345929 H,0,3.1127444462,1.1399262512,-0.3192810076 C,0,2.1159029741,-0.77890363,-0.6066765253 H,0,1.9441878261,-1.1723673613,-1.6176290996 H,0,3.1133500372,-1.1398030368,-0.3202418657 O,0,-1.7804418318,-1.1444001767,-0.0937470943 O,0,-1.7806607391,1.1436826861,-0.0972719022 C,0,-2.5789439224,0.0000540875,0.1721072616 H,0,-3.4674501281,-0.0010081687,-0.4840452142 H,0,-2.8778338302,0.0015767387,1.2240392832 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3827 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3016 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3006 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3928 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5454 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1278 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7616 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3027 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0027 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6804 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4903 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1661 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9468 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3328 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0003 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6559 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4697 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.2116 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9504 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5376 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7618 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1338 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5588 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0382 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2808 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2566 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4629 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9523 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0625 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5987 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2561 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2414 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9496 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4566 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1697 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0512 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.826 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3273 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9619 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1829 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8257 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1607 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.064 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9639 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1841 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3205 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8366 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.8413 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2916 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8898 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5585 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8886 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5665 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5839 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0106 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1463 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2656 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6937 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.442 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0301 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0087 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7433 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7667 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0147 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1395 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.1294 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3495 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0069 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.262 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7831 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.1842 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5469 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0258 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.4584 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.0723 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.3577 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5765 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0374 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6074 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.244 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.63 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9399 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0363 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6612 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1654 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4679 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.3069 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 160.9956 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0603 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.2047 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.414 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.1935 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0715 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7193 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.6048 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1302 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0791 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.2394 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.185 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.6209 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.1456 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.7212 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.4729 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5228 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 67.0529 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.1412 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0409 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5654 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.9275 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5804 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0258 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5329 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.8638 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5299 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0228 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.8056 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.6285 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.7383 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.7856 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.7035 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.6172 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.1034 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.0704 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.2785 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.2877 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.1139 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.5371 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.0548 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.7714 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.1203 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.2727 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.1681 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -136.1429 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.2595 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.1821 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 136.1245 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784937 -0.704142 1.530214 2 6 0 1.108522 -1.365994 0.360068 3 6 0 1.106762 1.366808 0.356893 4 6 0 0.783920 0.707300 1.528610 5 1 0 0.318212 -1.243164 2.350803 6 1 0 0.316209 1.247514 2.347847 7 6 0 -0.716214 -0.693171 -0.870804 8 1 0 -0.387690 -1.348948 -1.665438 9 6 0 -0.716121 0.690218 -0.872707 10 1 0 -0.387797 1.343543 -1.669461 11 1 0 0.968767 2.445612 0.303056 12 1 0 0.971754 -2.445076 0.308699 13 6 0 2.115896 0.778755 -0.607452 14 1 0 1.946189 1.171169 -1.619135 15 1 0 3.112744 1.139926 -0.319281 16 6 0 2.115903 -0.778904 -0.606677 17 1 0 1.944188 -1.172367 -1.617629 18 1 0 3.113350 -1.139803 -0.320242 19 8 0 -1.780442 -1.144400 -0.093747 20 8 0 -1.780661 1.143683 -0.097272 21 6 0 -2.578944 0.000054 0.172107 22 1 0 -3.467450 -0.001008 -0.484045 23 1 0 -2.877834 0.001577 1.224039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382750 0.000000 3 C 2.401893 2.732805 0.000000 4 C 1.411443 2.401958 1.382787 0.000000 5 H 1.087080 2.145391 3.377787 2.167302 0.000000 6 H 2.167300 3.377787 2.145484 1.087076 2.490681 7 C 2.831689 2.301607 3.012307 3.157357 3.428014 8 H 3.464538 2.518256 3.701154 3.975269 4.079176 9 C 3.157760 3.012816 2.300563 2.831384 3.898567 10 H 3.975706 3.701290 2.518007 3.464878 4.832393 11 H 3.385360 3.814593 1.088926 2.134919 4.268906 12 H 2.134912 1.088927 3.814578 3.385400 2.458027 13 C 2.922337 2.559462 1.514635 2.518339 4.008878 14 H 3.844957 3.325075 2.155828 3.387379 4.923385 15 H 3.498558 3.279948 2.129002 3.004212 4.540692 16 C 2.518603 1.514625 2.559475 2.922743 3.491979 17 H 3.387037 2.155717 3.323768 3.844241 4.289203 18 H 3.005910 2.129160 3.281464 3.500898 3.867552 19 O 3.067939 2.932774 3.852946 3.554826 3.223341 20 O 3.556046 3.854220 2.931427 3.067734 4.011904 21 C 3.695408 3.936854 3.935301 3.694475 3.832208 22 H 4.757566 4.849250 4.847836 4.756745 4.889842 23 H 3.742683 4.302060 4.300326 3.741557 3.610220 6 7 8 9 10 6 H 0.000000 7 C 3.897675 0.000000 8 H 4.831515 1.081394 0.000000 9 C 3.427572 1.383391 2.212349 0.000000 10 H 4.079658 2.212219 2.692494 1.081410 0.000000 11 H 2.458137 3.750875 4.484822 2.702346 2.635459 12 H 4.268850 2.703633 2.635678 3.751627 4.484989 13 C 3.491762 3.202619 3.451723 2.845790 2.777648 14 H 4.289476 3.335288 3.435130 2.806485 2.340884 15 H 3.865974 4.280811 4.501074 3.894705 3.757424 16 C 4.009299 2.845698 2.777391 3.201476 3.450044 17 H 4.922514 2.804481 2.339042 3.331873 3.430838 18 H 4.543344 3.894632 3.756404 4.280075 4.499493 19 O 4.009811 1.392841 2.109931 2.259509 3.257636 20 O 3.222770 2.259520 3.257717 1.392901 2.109927 21 C 3.830393 2.244547 3.161957 2.244565 3.161876 22 H 4.888200 2.863210 3.563363 2.863331 3.563326 23 H 3.607938 3.089279 4.046457 3.089267 4.046418 11 12 13 14 15 11 H 0.000000 12 H 4.890692 0.000000 13 C 2.218861 3.541395 0.000000 14 H 2.504871 4.212278 1.098313 0.000000 15 H 2.586264 4.222610 1.098724 1.746839 0.000000 16 C 3.541333 2.218810 1.557658 2.203782 2.181329 17 H 4.210731 2.505225 2.203819 2.343537 2.897919 18 H 4.224090 2.585679 2.181345 2.896546 2.279730 19 O 4.539140 3.070554 4.375371 4.645045 5.404839 20 O 3.068328 4.540901 3.946722 4.025696 4.898440 21 C 4.310934 4.313325 4.822407 5.005685 5.825469 22 H 5.126939 5.129175 5.638884 5.654194 6.680407 23 H 4.649500 4.652234 5.375473 5.720383 6.290048 16 17 18 19 20 16 C 0.000000 17 H 1.098328 0.000000 18 H 1.098724 1.746773 0.000000 19 O 3.946921 4.024409 4.899033 0.000000 20 O 4.374819 4.642205 5.405124 2.288086 0.000000 21 C 4.822330 5.003644 5.826139 1.420584 1.420460 22 H 5.638616 5.651807 6.680615 2.075012 2.074890 23 H 5.375693 5.718839 6.291410 2.062545 2.062537 21 22 23 21 C 0.000000 22 H 1.104527 0.000000 23 H 1.093571 1.806988 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 -0.814247 0.706449 1.466466 2 6 0 -1.103699 1.366517 0.286413 3 6 0 -1.102089 -1.366287 0.287483 4 6 0 -0.813308 -0.704993 1.467058 5 1 0 -0.371471 1.246711 2.299419 6 1 0 -0.369602 -1.243969 2.300343 7 6 0 0.755908 0.691725 -0.889984 8 1 0 0.450627 1.346295 -1.694817 9 6 0 0.755749 -0.691666 -0.889766 10 1 0 0.450615 -1.346199 -1.694704 11 1 0 -0.962685 -2.445178 0.239327 12 1 0 -0.965404 2.445513 0.237377 13 6 0 -2.082778 -0.779671 -0.706626 14 1 0 -1.883834 -1.173646 -1.712357 15 1 0 -3.087596 -1.140357 -0.446934 16 6 0 -2.082670 0.777986 -0.708240 17 1 0 -1.881672 1.169889 -1.714390 18 1 0 -3.087973 1.139368 -0.451409 19 8 0 1.797191 1.144101 -0.083081 20 8 0 1.797311 -1.143984 -0.083087 21 6 0 2.587546 0.000022 0.207576 22 1 0 3.494709 0.000038 -0.422531 23 1 0 2.855801 0.000102 1.267736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534083 0.9990172 0.9274010 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.538704553288 1.334996068116 2.771220046132 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 -1.538704553288 1.334996068116 2.771220046132 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 -1.538704553288 1.334996068116 2.771220046132 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.538704553288 1.334996068116 2.771220046132 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.085689761295 2.582343127058 0.541242995395 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.085689761295 2.582343127058 0.541242995395 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.085689761295 2.582343127058 0.541242995395 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.085689761295 2.582343127058 0.541242995395 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.082646671898 -2.581907746992 0.543264304378 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.082646671898 -2.581907746992 0.543264304378 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.082646671898 -2.581907746992 0.543264304378 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.082646671898 -2.581907746992 0.543264304378 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.536928934979 -1.332244337295 2.772337202173 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 -1.536928934979 -1.332244337295 2.772337202173 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 -1.536928934979 -1.332244337295 2.772337202173 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.536928934979 -1.332244337295 2.772337202173 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.701978431907 2.355943161175 4.345271256650 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.701978431907 2.355943161175 4.345271256650 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.698446717619 -2.350760503510 4.347017866706 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.698446717619 -2.350760503510 4.347017866706 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428459287687 1.307171165067 -1.681825927060 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.428459287687 1.307171165067 -1.681825927060 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.428459287687 1.307171165067 -1.681825927060 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428459287687 1.307171165067 -1.681825927060 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851561521037 2.544127946250 -3.202739943928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851561521037 2.544127946250 -3.202739943928 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428158656181 -1.307058510962 -1.681414089134 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.428158656181 -1.307058510962 -1.681414089134 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.428158656181 -1.307058510962 -1.681414089134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428158656181 -1.307058510962 -1.681414089134 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851538161027 -2.543947959512 -3.202526591443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851538161027 -2.543947959512 -3.202526591443 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.819211084562 -4.620716713462 0.452262447963 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.819211084562 -4.620716713462 0.452262447963 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.824349825983 4.621349223949 0.448577596422 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.824349825983 4.621349223949 0.448577596422 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.935879525569 -1.473365315203 -1.335328800457 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.935879525569 -1.473365315203 -1.335328800457 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.935879525569 -1.473365315203 -1.335328800457 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.935879525569 -1.473365315203 -1.335328800457 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.559930711265 -2.217870182332 -3.235885585498 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.559930711265 -2.217870182332 -3.235885585498 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.834711365954 -2.154961894361 -0.844582063124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.834711365954 -2.154961894361 -0.844582063124 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935676069897 1.470180795238 -1.338379886702 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.935676069897 1.470180795238 -1.338379886702 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.935676069897 1.470180795238 -1.338379886702 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935676069897 1.470180795238 -1.338379886702 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.555844206576 2.210769821071 -3.239726812928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.555844206576 2.210769821071 -3.239726812928 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.835423887361 2.153094290445 -0.853039918021 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.835423887361 2.153094290445 -0.853039918021 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396199042128 2.162037958049 -0.157000285344 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.396199042128 2.162037958049 -0.157000285344 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.396199042128 2.162037958049 -0.157000285344 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396199042128 2.162037958049 -0.157000285344 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396425607765 -2.161817166382 -0.157012508514 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396425607765 -2.161817166382 -0.157012508514 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396425607765 -2.161817166382 -0.157012508514 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396425607765 -2.161817166382 -0.157012508514 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889753410743 0.000041680300 0.392262386674 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889753410743 0.000041680300 0.392262386674 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889753410743 0.000041680300 0.392262386674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889753410743 0.000041680300 0.392262386674 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.604043118392 0.000071459713 -0.798468568259 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.604043118392 0.000071459713 -0.798468568259 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.396681205505 0.000193465270 2.395673277927 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 5.396681205505 0.000193465270 2.395673277927 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 649.1404805851 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: "H:\Chemistry Year 3 Lab\Chem Yr 3 Comp Lab - Transition State\Excercise 2\Ex2_Endo_ts_reopt_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=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586515 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16813 -10.28602 -10.23738 -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 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24289 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82473 0.83567 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01135 Alpha virt. eigenvalues -- 1.05342 1.07611 1.12042 1.12967 1.14031 Alpha virt. eigenvalues -- 1.14810 1.19958 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31432 1.32931 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48673 1.53313 1.56384 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02323 2.05926 2.07781 Alpha virt. eigenvalues -- 2.09878 2.11356 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27960 2.31627 2.31861 Alpha virt. eigenvalues -- 2.37239 2.41459 2.44861 2.45988 2.46407 Alpha virt. eigenvalues -- 2.48232 2.51087 2.55042 2.59075 2.63365 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76760 2.80344 2.88867 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01188 4.12428 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16813 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 -0.00001 -0.00001 -0.00015 -0.00014 2 2S 0.00007 -0.00004 -0.00003 -0.00021 -0.00033 3 2PX 0.00007 0.00000 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00079 0.00056 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4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38992 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46072 176 3S -0.02752 0.21127 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07401 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00180 0.03145 0.06349 0.00000 0.03566 187 2S -0.00075 0.01103 0.03863 0.00000 0.02491 188 23 H 1S -0.00195 0.03454 0.00450 0.00000 0.09811 189 2S -0.00120 0.01835 0.00137 0.00000 0.05859 176 177 178 179 180 176 3S 0.23162 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02776 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04236 0.02814 0.00000 0.01372 0.00400 187 2S 0.02201 0.01758 0.00000 0.00989 0.00634 188 23 H 1S 0.03952 0.00464 0.00000 0.04427 -0.00138 189 2S 0.02207 0.00351 0.00000 0.03578 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00715 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12519 0.21156 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04313 0.11188 0.15548 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70789 3 2PX 0.60691 4 2PY 0.74878 5 2PZ 0.72132 6 3S 0.49773 7 3PX 0.40283 8 3PY 0.20002 9 3PZ 0.21531 10 4XX -0.01976 11 4YY 0.00167 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00531 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70376 18 2PX 0.60217 19 2PY 0.72574 20 2PZ 0.69726 21 3S 0.58673 22 3PX 0.33991 23 3PY 0.24535 24 3PZ 0.24608 25 4XX -0.01608 26 4YY 0.01166 27 4ZZ -0.00553 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00694 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60232 34 2PY 0.72573 35 2PZ 0.69711 36 3S 0.58684 37 3PX 0.33954 38 3PY 0.24550 39 3PZ 0.24625 40 4XX -0.01605 41 4YY 0.01165 42 4ZZ -0.00555 43 4XY 0.00345 44 4XZ 0.00784 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70787 48 2PX 0.60700 49 2PY 0.74877 50 2PZ 0.72127 51 3S 0.49778 52 3PX 0.40282 53 3PY 0.20002 54 3PZ 0.21533 55 4XX -0.01974 56 4YY 0.00165 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01199 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53325 64 2S 0.34345 65 7 C 1S 1.99220 66 2S 0.70369 67 2PX 0.60644 68 2PY 0.75459 69 2PZ 0.64390 70 3S 0.48902 71 3PX 0.27375 72 3PY 0.17606 73 3PZ 0.24778 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01182 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31106 82 9 C 1S 1.99220 83 2S 0.70367 84 2PX 0.60644 85 2PY 0.75457 86 2PZ 0.64392 87 3S 0.48910 88 3PX 0.27370 89 3PY 0.17608 90 3PZ 0.24783 91 4XX -0.00673 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34210 101 12 H 1S 0.53316 102 2S 0.34213 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70884 106 2PY 0.68426 107 2PZ 0.71026 108 3S 0.58576 109 3PX 0.31159 110 3PY 0.27245 111 3PZ 0.30473 112 4XX 0.00441 113 4YY -0.00230 114 4ZZ 0.00461 115 4XY 0.00713 116 4XZ 0.00536 117 4YZ 0.00753 118 14 H 1S 0.53341 119 2S 0.33923 120 15 H 1S 0.52925 121 2S 0.32170 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70889 125 2PY 0.68424 126 2PZ 0.71022 127 3S 0.58577 128 3PX 0.31166 129 3PY 0.27239 130 3PZ 0.30476 131 4XX 0.00443 132 4YY -0.00230 133 4ZZ 0.00463 134 4XY 0.00714 135 4XZ 0.00535 136 4YZ 0.00751 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32174 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90462 144 2PY 0.96625 145 2PZ 1.04398 146 3S 1.01131 147 3PX 0.48636 148 3PY 0.56111 149 3PZ 0.60063 150 4XX 0.00298 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90460 159 2PY 0.96623 160 2PZ 1.04408 161 3S 1.01129 162 3PX 0.48629 163 3PY 0.56109 164 3PZ 0.60071 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00757 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44898 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28844 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01632 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54104 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863543 0.567657 -0.040456 0.513826 0.366949 -0.050064 2 C 0.567657 4.996615 -0.023076 -0.040447 -0.049076 0.005861 3 C -0.040456 -0.023076 4.996864 0.567485 0.005864 -0.049077 4 C 0.513826 -0.040447 0.567485 4.863943 -0.050075 0.366958 5 H 0.366949 -0.049076 0.005864 -0.050075 0.612044 -0.007056 6 H -0.050064 0.005861 -0.049077 0.366958 -0.007056 0.612024 7 C -0.014240 0.108620 -0.005098 -0.027164 0.000048 0.000247 8 H -0.000245 -0.025370 0.001566 0.001157 -0.000105 0.000012 9 C -0.027107 -0.005094 0.108706 -0.014309 0.000247 0.000045 10 H 0.001153 0.001566 -0.025398 -0.000238 0.000012 -0.000105 11 H 0.007059 0.000197 0.361730 -0.038393 -0.000146 -0.007910 12 H -0.038387 0.361727 0.000197 0.007058 -0.007912 -0.000146 13 C -0.030100 -0.035108 0.371189 -0.024796 -0.000117 0.005621 14 H 0.000897 0.001638 -0.037684 0.003495 0.000016 -0.000185 15 H 0.001834 0.002195 -0.034298 -0.005822 -0.000002 -0.000064 16 C -0.024799 0.371286 -0.035073 -0.030135 0.005623 -0.000116 17 H 0.003484 -0.037732 0.001620 0.000901 -0.000185 0.000016 18 H -0.005790 -0.034282 0.002216 0.001820 -0.000064 -0.000001 19 O 0.001627 -0.020409 -0.000066 0.002504 0.000453 -0.000013 20 O 0.002483 -0.000060 -0.020464 0.001624 -0.000013 0.000456 21 C 0.002089 0.001060 0.001063 0.002096 0.000109 0.000109 22 H 0.000172 -0.000104 -0.000105 0.000173 0.000002 0.000002 23 H -0.000027 0.000222 0.000224 -0.000027 0.000087 0.000088 7 8 9 10 11 12 1 C -0.014240 -0.000245 -0.027107 0.001153 0.007059 -0.038387 2 C 0.108620 -0.025370 -0.005094 0.001566 0.000197 0.361727 3 C -0.005098 0.001566 0.108706 -0.025398 0.361730 0.000197 4 C -0.027164 0.001157 -0.014309 -0.000238 -0.038393 0.007058 5 H 0.000048 -0.000105 0.000247 0.000012 -0.000146 -0.007912 6 H 0.000247 0.000012 0.000045 -0.000105 -0.007910 -0.000146 7 C 4.925749 0.363412 0.511396 -0.045542 0.000946 -0.008913 8 H 0.363412 0.566917 -0.045557 -0.000242 -0.000045 0.000010 9 C 0.511396 -0.045557 4.925854 0.363413 -0.008936 0.000942 10 H -0.045542 -0.000242 0.363413 0.566971 0.000004 -0.000045 11 H 0.000946 -0.000045 -0.008936 0.000004 0.610142 -0.000003 12 H -0.008913 0.000010 0.000942 -0.000045 -0.000003 0.610163 13 C -0.008682 0.000180 -0.016368 -0.002053 -0.053184 0.005215 14 H 0.000463 -0.000508 -0.005272 0.007896 -0.001220 -0.000165 15 H 0.000387 0.000014 0.002107 -0.000275 -0.000537 -0.000109 16 C -0.016289 -0.002080 -0.008670 0.000174 0.005215 -0.053200 17 H -0.005304 0.007929 0.000464 -0.000513 -0.000165 -0.001203 18 H 0.002105 -0.000275 0.000389 0.000014 -0.000109 -0.000547 19 O 0.232664 -0.034862 -0.040896 0.002096 -0.000014 0.000692 20 O -0.040899 0.002094 0.232654 -0.034871 0.000696 -0.000014 21 C -0.062501 0.005511 -0.062520 0.005511 -0.000074 -0.000073 22 H 0.005051 0.000721 0.005057 0.000722 0.000000 0.000000 23 H 0.005088 -0.000315 0.005082 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030100 0.000897 0.001834 -0.024799 0.003484 -0.005790 2 C -0.035108 0.001638 0.002195 0.371286 -0.037732 -0.034282 3 C 0.371189 -0.037684 -0.034298 -0.035073 0.001620 0.002216 4 C -0.024796 0.003495 -0.005822 -0.030135 0.000901 0.001820 5 H -0.000117 0.000016 -0.000002 0.005623 -0.000185 -0.000064 6 H 0.005621 -0.000185 -0.000064 -0.000116 0.000016 -0.000001 7 C -0.008682 0.000463 0.000387 -0.016289 -0.005304 0.002105 8 H 0.000180 -0.000508 0.000014 -0.002080 0.007929 -0.000275 9 C -0.016368 -0.005272 0.002107 -0.008670 0.000464 0.000389 10 H -0.002053 0.007896 -0.000275 0.000174 -0.000513 0.000014 11 H -0.053184 -0.001220 -0.000537 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053200 -0.001203 -0.000547 13 C 5.075103 0.356931 0.368646 0.329147 -0.028738 -0.035153 14 H 0.356931 0.625180 -0.043435 -0.028750 -0.011487 0.004705 15 H 0.368646 -0.043435 0.601455 -0.035157 0.004717 -0.010680 16 C 0.329147 -0.028750 -0.035157 5.075072 0.356889 0.368640 17 H -0.028738 -0.011487 0.004717 0.356889 0.625309 -0.043463 18 H -0.035153 0.004705 -0.010680 0.368640 -0.043463 0.601487 19 O 0.000172 -0.000004 -0.000001 0.000364 0.000143 -0.000024 20 O 0.000369 0.000142 -0.000024 0.000171 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001627 0.002483 0.002089 0.000172 -0.000027 2 C -0.020409 -0.000060 0.001060 -0.000104 0.000222 3 C -0.000066 -0.020464 0.001063 -0.000105 0.000224 4 C 0.002504 0.001624 0.002096 0.000173 -0.000027 5 H 0.000453 -0.000013 0.000109 0.000002 0.000087 6 H -0.000013 0.000456 0.000109 0.000002 0.000088 7 C 0.232664 -0.040899 -0.062501 0.005051 0.005088 8 H -0.034862 0.002094 0.005511 0.000721 -0.000315 9 C -0.040896 0.232654 -0.062520 0.005057 0.005082 10 H 0.002096 -0.034871 0.005511 0.000722 -0.000316 11 H -0.000014 0.000696 -0.000074 0.000000 0.000003 12 H 0.000692 -0.000014 -0.000073 0.000000 0.000003 13 C 0.000172 0.000369 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000364 0.000171 0.000003 0.000003 -0.000003 17 H 0.000143 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198826 -0.046017 0.265647 -0.050460 -0.034076 20 O -0.046017 8.198902 0.265695 -0.050484 -0.034085 21 C 0.265647 0.265695 4.653385 0.344927 0.370046 22 H -0.050460 -0.050484 0.344927 0.685956 -0.067650 23 H -0.034076 -0.034085 0.370046 -0.067650 0.603081 Mulliken charges: 1 1 C -0.101559 2 C -0.147885 3 C -0.147928 4 C -0.101635 5 H 0.123299 6 H 0.123298 7 C 0.078456 8 H 0.160082 9 C 0.078371 10 H 0.160064 11 H 0.124742 12 H 0.124710 13 C -0.278278 14 H 0.127358 15 H 0.149045 16 C -0.278317 17 H 0.127334 18 H 0.149013 19 O -0.478345 20 O -0.478350 21 C 0.207933 22 H 0.126014 23 H 0.152579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021739 2 C -0.023176 3 C -0.023186 4 C 0.021663 7 C 0.238538 9 C 0.238435 13 C -0.001875 16 C -0.001971 19 O -0.478345 20 O -0.478350 21 C 0.486526 APT charges: 1 1 C -0.067777 2 C 0.096215 3 C 0.096537 4 C -0.068347 5 H 0.007981 6 H 0.007992 7 C 0.311630 8 H 0.010258 9 C 0.311479 10 H 0.010320 11 H -0.023320 12 H -0.023368 13 C 0.094267 14 H -0.045897 15 H -0.051924 16 C 0.094294 17 H -0.045925 18 H -0.051903 19 O -0.647193 20 O -0.647123 21 C 0.812955 22 H -0.128400 23 H -0.052751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059796 2 C 0.072848 3 C 0.073217 4 C -0.060355 7 C 0.321888 9 C 0.321799 13 C -0.003554 16 C -0.003534 19 O -0.647193 20 O -0.647123 21 C 0.631804 Electronic spatial extent (au): = 1485.2020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1279 Y= -0.0001 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3030 ZZ= -62.1437 XY= -0.0003 XZ= 2.8245 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4437 YY= -2.3015 ZZ= 1.8578 XY= -0.0003 XZ= 2.8245 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7709 YYY= 0.0031 ZZZ= -0.9026 XYY= -4.0797 XXY= 0.0014 XXZ= 0.4499 XZZ= 11.0205 YZZ= 0.0032 YYZ= -2.8067 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9354 YYYY= -453.5187 ZZZZ= -374.8241 XXXY= 0.0065 XXXZ= 18.8639 YYYX= -0.0135 YYYZ= 0.0032 ZZZX= 10.3943 ZZZY= 0.0151 XXYY= -281.2303 XXZZ= -255.2346 YYZZ= -134.5014 XXYZ= -0.0092 YYXZ= 1.1862 ZZXY= 0.0000 N-N= 6.491404805851D+02 E-N=-2.463388666243D+03 KE= 4.958692224111D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168162 29.026296 2 O -19.168130 29.026324 3 O -10.286021 15.888300 4 O -10.237378 15.880866 5 O -10.236770 15.892189 6 O -10.185786 15.881682 7 O -10.185615 15.887763 8 O -10.185000 15.891269 9 O -10.184984 15.885148 10 O -10.169180 15.876571 11 O -10.168689 15.886132 12 O -1.102107 2.290469 13 O -1.006400 2.783786 14 O -0.830584 1.393772 15 O -0.761101 1.732925 16 O -0.735993 1.473516 17 O -0.729961 1.511909 18 O -0.641460 1.871423 19 O -0.607851 1.696326 20 O -0.606735 1.505547 21 O -0.585296 1.405904 22 O -0.528808 1.344182 23 O -0.500666 1.235634 24 O -0.494694 0.988538 25 O -0.470845 1.372443 26 O -0.453098 1.129744 27 O -0.451441 1.558042 28 O -0.439879 1.455841 29 O -0.408475 1.373782 30 O -0.397521 1.222865 31 O -0.388484 1.335244 32 O -0.379533 1.738037 33 O -0.362679 1.576936 34 O -0.351205 2.030744 35 O -0.345828 1.372120 36 O -0.328501 2.080183 37 O -0.322522 1.474647 38 O -0.317251 1.376127 39 O -0.274653 1.485656 40 O -0.196485 1.364435 41 O -0.190512 1.731295 42 V -0.004623 1.485919 43 V 0.015432 1.609532 44 V 0.081000 0.915250 45 V 0.109303 1.687670 46 V 0.112671 1.183888 47 V 0.119652 0.934085 48 V 0.130575 1.027757 49 V 0.133833 1.168522 50 V 0.145661 1.769774 51 V 0.154502 1.476342 52 V 0.169646 1.340439 53 V 0.171652 1.166046 54 V 0.175190 1.480507 55 V 0.180022 1.673960 56 V 0.197236 1.279986 57 V 0.202997 1.210224 58 V 0.212508 2.247421 59 V 0.242893 1.377791 60 V 0.243187 1.425948 61 V 0.247893 1.298384 62 V 0.305766 1.659863 63 V 0.317431 1.461576 64 V 0.328671 1.784473 65 V 0.375846 2.420449 66 V 0.435522 1.974848 67 V 0.470778 1.836050 68 V 0.482680 1.849539 69 V 0.487323 1.723781 70 V 0.505732 1.943649 71 V 0.530409 2.089352 72 V 0.534096 2.108450 73 V 0.546820 2.682748 74 V 0.570172 2.010583 75 V 0.573646 2.105212 76 V 0.582491 1.896924 77 V 0.582923 2.329086 78 V 0.605970 2.037494 79 V 0.626448 1.941517 80 V 0.646686 2.544722 81 V 0.651717 2.585741 82 V 0.680279 2.396427 83 V 0.691777 2.207436 84 V 0.725479 2.419981 85 V 0.738150 2.502892 86 V 0.747095 2.102299 87 V 0.763052 2.595379 88 V 0.804863 2.689992 89 V 0.813018 2.493202 90 V 0.824735 2.636246 91 V 0.835673 2.550307 92 V 0.847809 2.544313 93 V 0.849119 2.717031 94 V 0.859114 2.467632 95 V 0.866605 2.758896 96 V 0.882299 2.477179 97 V 0.888052 2.763366 98 V 0.891083 2.716548 99 V 0.897252 2.421010 100 V 0.904020 2.640390 101 V 0.919497 2.645883 102 V 0.950552 2.581734 103 V 0.962273 2.723127 104 V 0.973367 2.502602 105 V 0.985610 2.701971 106 V 1.011353 2.626820 107 V 1.053422 2.444149 108 V 1.076109 2.863458 109 V 1.120415 2.670216 110 V 1.129669 2.448774 111 V 1.140309 2.491421 112 V 1.148103 2.912492 113 V 1.199583 2.730075 114 V 1.202994 2.411546 115 V 1.251517 2.442988 116 V 1.289948 2.614070 117 V 1.314324 3.088552 118 V 1.329311 2.513680 119 V 1.399920 2.550939 120 V 1.415026 2.593769 121 V 1.441396 2.613791 122 V 1.462968 2.614748 123 V 1.486727 2.665673 124 V 1.533134 2.751258 125 V 1.563844 2.815483 126 V 1.584163 2.784712 127 V 1.628997 2.826470 128 V 1.644018 2.794665 129 V 1.679856 2.875113 130 V 1.732437 2.883878 131 V 1.746852 2.873375 132 V 1.759796 3.108692 133 V 1.792156 3.008149 134 V 1.857994 3.081159 135 V 1.870887 3.167621 136 V 1.893820 3.375171 137 V 1.898628 3.266024 138 V 1.944159 3.272833 139 V 1.961283 3.453987 140 V 1.963133 3.439895 141 V 1.988866 3.731353 142 V 2.013150 3.677651 143 V 2.015458 3.676315 144 V 2.023227 3.500441 145 V 2.059255 3.569031 146 V 2.077811 3.498392 147 V 2.098776 3.469679 148 V 2.113560 3.535468 149 V 2.181232 3.674477 150 V 2.183727 3.631570 151 V 2.237839 3.551360 152 V 2.261887 3.625861 153 V 2.278209 3.580883 154 V 2.279605 3.533944 155 V 2.316265 3.724422 156 V 2.318613 3.591505 157 V 2.372386 3.754092 158 V 2.414590 3.847207 159 V 2.448608 3.809382 160 V 2.459883 3.794938 161 V 2.464066 3.874404 162 V 2.482316 3.840150 163 V 2.510873 4.035258 164 V 2.550421 3.953424 165 V 2.590754 4.382817 166 V 2.633650 4.414802 167 V 2.648731 4.252921 168 V 2.674129 4.230536 169 V 2.691909 4.389557 170 V 2.701511 4.314816 171 V 2.754755 4.306852 172 V 2.767601 4.287604 173 V 2.803437 4.638500 174 V 2.888674 4.501862 175 V 2.896737 4.660062 176 V 2.943393 4.756898 177 V 3.132745 4.935565 178 V 3.137581 4.878388 179 V 4.011877 10.923825 180 V 4.124283 10.773734 181 V 4.127727 10.127783 182 V 4.223116 10.317928 183 V 4.288359 10.231820 184 V 4.360760 10.435597 185 V 4.379888 10.329532 186 V 4.448617 10.394591 187 V 4.508999 10.502724 188 V 4.603244 10.567447 189 V 4.870925 11.529544 Total kinetic energy from orbitals= 4.958692224111D+02 Exact polarizability: 113.357 -0.008 96.188 -1.770 -0.004 95.221 Approx polarizability: 162.477 -0.018 176.002 -16.890 -0.022 166.124 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 --- -520.8736 -6.4176 -4.6364 -4.4145 -0.0007 -0.0004 Low frequencies --- 0.0007 65.8820 111.0971 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1858886 6.7631670 5.4571064 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 -- -520.8736 65.8713 111.0964 Red. masses -- 7.0572 3.4200 2.2871 Frc consts -- 1.1281 0.0087 0.0166 IR Inten -- 0.5113 0.3410 1.2881 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 16 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 17 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 18 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8468 162.6095 167.5980 Red. masses -- 4.4023 2.6034 4.6589 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0366 1.0837 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.22 -0.16 0.11 0.41 0.13 -0.09 -0.18 0.00 0.01 15 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 16 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 17 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 18 1 0.20 0.18 -0.12 -0.10 -0.18 0.39 -0.05 0.00 0.14 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5537 264.5589 391.1381 Red. masses -- 4.1724 4.1077 3.2719 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7803 3.5625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.04 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.03 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 8 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.29 0.18 0.01 -0.28 -0.05 -0.02 -0.30 16 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 17 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 18 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5249 549.2838 582.5739 Red. masses -- 3.2824 5.4811 3.8361 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0247 0.0083 1.1336 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.03 2 6 -0.09 0.02 0.05 0.07 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.01 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.07 -0.02 0.16 16 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 17 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 18 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3751 700.9858 744.6275 Red. masses -- 5.4914 1.1696 6.5807 Frc consts -- 1.1546 0.3386 2.1498 IR Inten -- 2.4058 19.8482 1.5296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.07 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.03 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.13 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 17 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 18 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.02 0.06 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1902 817.5763 818.3578 Red. masses -- 1.1467 1.6017 1.5547 Frc consts -- 0.4123 0.6308 0.6134 IR Inten -- 15.4379 1.0298 26.5472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 0.38 -0.18 -0.34 0.00 -0.02 0.04 -0.40 0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 0.38 0.18 -0.33 0.00 -0.02 -0.04 0.40 0.20 -0.48 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 1 -0.05 -0.10 -0.20 0.10 0.02 0.15 -0.07 0.02 -0.11 16 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 17 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 18 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.10 19 8 0.00 0.01 0.00 0.03 0.03 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5980 849.3913 866.8219 Red. masses -- 1.9908 1.6202 3.8486 Frc consts -- 0.8229 0.6887 1.7038 IR Inten -- 0.6369 1.7949 11.9642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.09 0.02 -0.05 0.26 0.01 -0.18 0.14 -0.01 -0.05 6 1 -0.10 -0.02 -0.04 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 -0.10 -0.06 0.09 0.17 0.10 -0.16 0.31 0.38 -0.16 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 16 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 17 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 18 1 0.04 0.18 -0.22 0.09 -0.31 0.30 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8632 961.4525 961.7339 Red. masses -- 2.1421 1.2962 1.7589 Frc consts -- 1.0819 0.7060 0.9585 IR Inten -- 0.6573 0.1805 0.7952 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.13 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.07 0.01 0.01 0.02 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.01 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 5 1 -0.10 -0.23 0.24 -0.28 0.09 0.12 0.55 -0.13 -0.33 6 1 0.10 -0.23 -0.24 -0.34 -0.10 0.15 -0.51 -0.11 0.31 7 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.01 8 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 0.01 0.02 9 6 -0.02 -0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.08 0.16 -0.12 -0.04 -0.02 0.00 11 1 -0.26 0.11 -0.08 0.40 0.09 -0.36 0.02 0.10 -0.08 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.07 0.12 0.14 13 6 0.10 -0.04 0.11 0.02 0.03 0.01 -0.07 -0.04 -0.01 14 1 0.22 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.02 15 1 0.16 -0.21 0.12 -0.03 0.15 0.00 -0.08 -0.08 -0.11 16 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.06 -0.03 0.01 17 1 -0.21 -0.25 -0.21 -0.02 0.02 0.03 -0.09 -0.06 -0.03 18 1 -0.16 -0.21 -0.12 -0.02 -0.16 0.02 0.08 -0.06 0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1152 1008.1304 1016.8707 Red. masses -- 3.5433 1.7772 5.8231 Frc consts -- 1.9729 1.0642 3.5476 IR Inten -- 62.0188 6.3568 2.3094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 6 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 13 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 15 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 16 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 18 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9446 1051.8531 1072.3444 Red. masses -- 2.8536 2.0158 1.8904 Frc consts -- 1.7662 1.3140 1.2808 IR Inten -- 4.6132 5.3957 82.6207 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.13 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.14 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.14 0.19 0.02 -0.05 0.04 15 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 16 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 17 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 18 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.14 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.1933 1111.3715 1163.9680 Red. masses -- 3.0193 1.7462 1.5057 Frc consts -- 2.0757 1.2708 1.2019 IR Inten -- 1.4131 4.7915 9.4361 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 8 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 10 1 -0.60 -0.08 0.08 -0.05 0.08 -0.02 0.07 -0.13 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 12 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.04 0.11 -0.04 0.00 0.00 0.00 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 17 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 18 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6551 1191.3253 1198.8478 Red. masses -- 1.1792 1.1627 1.9773 Frc consts -- 0.9800 0.9723 1.6744 IR Inten -- 65.3432 0.0096 235.6211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.12 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 15 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 18 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5605 1233.9311 1290.5965 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0719 IR Inten -- 0.3221 4.8118 3.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 9 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.07 -0.04 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.03 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.43 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.01 -0.03 17 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.13 18 1 0.00 0.00 0.00 -0.25 -0.44 -0.28 -0.16 -0.48 -0.15 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0043 1324.0223 1370.2920 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8568 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.24 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.01 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.01 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 15 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 16 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 17 1 0.00 -0.07 -0.02 0.23 0.43 0.23 -0.18 -0.35 -0.17 18 1 0.02 0.07 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1406 1459.6352 1461.2640 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7881 5.4409 58.7463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.11 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 -0.04 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.18 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.11 0.15 -0.05 -0.41 0.16 -0.17 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 16 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 18 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 -0.01 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 -0.01 0.03 46 47 48 A A A Frequencies -- 1483.5598 1518.1583 1539.0058 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3949 1.4916 1.6963 IR Inten -- 9.6936 0.8050 9.8850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 17 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 18 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9744 1573.4706 1613.1518 Red. masses -- 2.6968 1.2340 3.8026 Frc consts -- 3.9114 1.8001 5.8302 IR Inten -- 18.6385 1.2070 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.22 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.21 5 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 16 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 17 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 18 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.14 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.35 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7169 3016.5019 3032.3238 Red. masses -- 1.0723 1.0614 1.0607 Frc consts -- 5.5608 5.6902 5.7464 IR Inten -- 203.7046 36.2123 76.0428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.04 -0.03 -0.02 14 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.09 0.14 0.38 15 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.52 0.17 -0.15 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.03 17 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.11 -0.17 0.46 18 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.46 -0.15 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4285 3058.2887 3111.4589 Red. masses -- 1.1029 1.1034 1.0958 Frc consts -- 5.9796 6.0807 6.2503 IR Inten -- 4.1804 54.7722 40.9740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 -0.12 0.22 0.57 -0.10 0.19 0.49 0.00 0.00 0.00 15 1 -0.32 -0.12 0.07 -0.42 -0.15 0.10 0.00 0.00 0.00 16 6 -0.04 0.00 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 0.10 0.19 -0.50 -0.10 -0.19 0.49 0.00 0.00 0.00 18 1 0.40 -0.14 -0.10 -0.42 0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3602 3163.3389 3182.8051 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9930 2.4078 29.6949 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.09 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 12 1 0.08 0.62 -0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6357 3240.2462 3259.6296 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2835 0.3585 8.2253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.21 -0.44 0.51 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 0.21 0.44 0.52 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.893471806.516561946.02028 X 0.99964 0.00001 0.02684 Y -0.00001 1.00000 -0.00001 Z -0.02684 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): 1.95341 0.99902 0.92740 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.0 (Joules/Mol) 121.38744 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.84 189.70 233.96 241.14 (Kelvin) 334.59 380.64 562.76 758.99 790.30 838.19 859.49 1008.56 1071.35 1123.96 1176.31 1177.43 1205.12 1222.08 1247.16 1332.11 1383.31 1383.72 1398.66 1450.47 1463.05 1474.66 1513.38 1542.86 1554.16 1599.01 1674.69 1708.77 1714.05 1724.87 1744.60 1775.35 1856.88 1877.61 1904.97 1971.54 2021.68 2100.09 2102.43 2134.51 2184.29 2214.28 2257.40 2263.87 2320.96 4268.44 4340.07 4362.83 4364.42 4400.19 4476.69 4547.05 4551.33 4579.34 4602.12 4661.99 4689.87 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158436 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 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 25.103 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 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 0.133197D-72 -72.875504 -167.802050 Total V=0 0.126474D+17 16.102001 37.076227 Vib (Bot) 0.280069D-86 -86.552736 -199.295039 Vib (Bot) 1 0.313270D+01 0.495919 1.141895 Vib (Bot) 2 0.184312D+01 0.265553 0.611459 Vib (Bot) 3 0.154551D+01 0.189071 0.435353 Vib (Bot) 4 0.124225D+01 0.094210 0.216927 Vib (Bot) 5 0.120337D+01 0.080400 0.185129 Vib (Bot) 6 0.845987D+00 -0.072636 -0.167252 Vib (Bot) 7 0.732514D+00 -0.135184 -0.311273 Vib (Bot) 8 0.458623D+00 -0.338545 -0.779528 Vib (Bot) 9 0.303867D+00 -0.517316 -1.191165 Vib (Bot) 10 0.285900D+00 -0.543785 -1.252112 Vib (Bot) 11 0.260893D+00 -0.583538 -1.343647 Vib (Bot) 12 0.250634D+00 -0.600959 -1.383760 Vib (V=0) 0.265931D+03 2.424770 5.583238 Vib (V=0) 1 0.367235D+01 0.564944 1.300832 Vib (V=0) 2 0.240973D+01 0.381969 0.879517 Vib (V=0) 3 0.212438D+01 0.327231 0.753478 Vib (V=0) 4 0.183910D+01 0.264606 0.609277 Vib (V=0) 5 0.180311D+01 0.256023 0.589515 Vib (V=0) 6 0.148270D+01 0.171052 0.393863 Vib (V=0) 7 0.138689D+01 0.142043 0.327065 Vib (V=0) 8 0.117848D+01 0.071322 0.164225 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073221 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645137D+06 5.809652 13.377218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001832 0.000000181 0.000001064 2 6 -0.000001204 0.000004910 -0.000005021 3 6 0.000005810 0.000000695 0.000010541 4 6 -0.000005775 -0.000001067 -0.000004979 5 1 0.000000639 0.000000749 -0.000000279 6 1 0.000002185 0.000000400 0.000000719 7 6 -0.000019668 -0.000007054 0.000006553 8 1 -0.000000417 0.000001975 -0.000000689 9 6 -0.000008324 -0.000003489 -0.000005449 10 1 0.000001883 -0.000000502 0.000001045 11 1 0.000000695 0.000000190 -0.000000511 12 1 -0.000000995 -0.000000118 0.000001582 13 6 0.000000017 -0.000000640 0.000000223 14 1 -0.000004008 -0.000000677 -0.000000763 15 1 -0.000000063 0.000001947 -0.000005155 16 6 -0.000000749 -0.000003526 -0.000002132 17 1 0.000001903 -0.000001058 -0.000001631 18 1 -0.000000466 0.000000318 0.000000676 19 8 0.000003542 0.000017706 0.000000738 20 8 0.000015864 0.000024515 0.000008218 21 6 0.000006872 -0.000029868 -0.000010991 22 1 -0.000002603 -0.000007829 0.000004757 23 1 0.000003031 0.000002242 0.000001482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029868 RMS 0.000006977 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021342 RMS 0.000003542 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 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01925 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18200 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31354 0.31973 0.32373 0.32975 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37096 0.37101 0.40582 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56967 0.56923 0.17310 -0.17303 0.15254 D63 D33 D3 D46 D20 1 -0.15251 0.12045 -0.12035 -0.11464 0.11462 Angle between quadratic step and forces= 81.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067571 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 0.00000 0.00000 0.00004 0.00004 2.61306 R2 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34941 0.00000 0.00000 -0.00109 -0.00109 4.34831 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R8 4.34743 0.00000 0.00000 0.00090 0.00090 4.34833 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R13 2.61423 0.00000 0.00000 0.00002 0.00002 2.61425 R14 2.63209 -0.00002 0.00000 0.00004 0.00004 2.63212 R15 2.04357 0.00000 0.00000 -0.00001 -0.00001 2.04356 R16 2.63220 0.00000 0.00000 -0.00008 -0.00008 2.63212 R17 2.07551 0.00000 0.00000 0.00002 0.00002 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68452 -0.00002 0.00000 -0.00012 -0.00012 2.68440 R23 2.68428 0.00002 0.00000 0.00012 0.00012 2.68440 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06901 0.00000 0.00000 -0.00008 -0.00008 2.06893 A2 2.09662 0.00000 0.00000 0.00006 0.00006 2.09668 A3 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A4 1.69825 0.00000 0.00000 0.00024 0.00024 1.69849 A5 2.07699 0.00000 0.00000 -0.00004 -0.00004 2.07695 A6 2.10627 0.00000 0.00000 -0.00020 -0.00020 2.10607 A7 1.73643 0.00000 0.00000 -0.00017 -0.00017 1.73626 A8 1.64351 0.00000 0.00000 0.00043 0.00043 1.64394 A9 2.02365 0.00000 0.00000 0.00003 0.00003 2.02368 A10 1.69878 0.00000 0.00000 -0.00029 -0.00029 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10584 0.00000 0.00000 0.00023 0.00023 2.10607 A13 1.73607 0.00000 0.00000 0.00019 0.00019 1.73626 A14 1.64430 0.00000 0.00000 -0.00037 -0.00037 1.64393 A15 2.02372 0.00000 0.00000 -0.00003 -0.00003 2.02368 A16 2.06887 0.00000 0.00000 0.00006 0.00006 2.06894 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09673 0.00000 0.00000 -0.00005 -0.00005 2.09668 A19 1.54564 0.00000 0.00000 0.00041 0.00041 1.54605 A20 1.86817 0.00000 0.00000 0.00021 0.00021 1.86838 A21 1.78514 -0.00001 0.00000 -0.00030 -0.00030 1.78483 A22 2.22105 0.00000 0.00000 -0.00016 -0.00016 2.22089 A23 2.03266 0.00000 0.00000 -0.00002 -0.00002 2.03264 A24 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A25 1.86859 0.00000 0.00000 -0.00021 -0.00021 1.86838 A26 1.54634 0.00000 0.00000 -0.00029 -0.00029 1.54605 A27 1.78471 -0.00001 0.00000 0.00013 0.00013 1.78483 A28 2.22078 0.00000 0.00000 0.00011 0.00011 2.22089 A29 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A30 2.03255 0.00000 0.00000 0.00009 0.00009 2.03264 A31 1.92282 0.00000 0.00000 -0.00009 -0.00009 1.92274 A32 1.88585 0.00000 0.00000 0.00012 0.00012 1.88597 A33 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A34 1.83831 0.00000 0.00000 -0.00006 -0.00006 1.83825 A35 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A36 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92267 0.00000 0.00000 0.00007 0.00007 1.92274 A39 1.88607 0.00000 0.00000 -0.00010 -0.00010 1.88597 A40 1.93669 0.00000 0.00000 -0.00002 -0.00002 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83819 0.00000 0.00000 0.00006 0.00006 1.83825 A43 1.84720 0.00000 0.00000 0.00002 0.00002 1.84721 A44 1.84728 -0.00001 0.00000 -0.00007 -0.00007 1.84721 A45 1.87259 0.00001 0.00000 0.00001 0.00001 1.87260 A46 1.91794 -0.00001 0.00000 0.00001 0.00001 1.91795 A47 1.91216 0.00000 0.00000 0.00005 0.00005 1.91220 A48 1.91792 0.00001 0.00000 0.00003 0.00003 1.91795 A49 1.91230 -0.00001 0.00000 -0.00009 -0.00009 1.91220 A50 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -1.15210 0.00000 0.00000 -0.00024 -0.00024 -1.15235 D2 -2.98707 0.00000 0.00000 -0.00018 -0.00018 -2.98724 D3 0.58059 0.00000 0.00000 0.00037 0.00037 0.58096 D4 1.73998 0.00000 0.00000 -0.00029 -0.00029 1.73969 D5 -0.09498 0.00000 0.00000 -0.00022 -0.00022 -0.09520 D6 -2.81051 0.00000 0.00000 0.00032 0.00032 -2.81018 D7 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D8 2.89277 0.00000 0.00000 0.00022 0.00022 2.89298 D9 -2.89317 0.00000 0.00000 0.00019 0.00019 -2.89298 D10 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D11 -3.03931 0.00000 0.00000 -0.00056 -0.00056 -3.03987 D12 0.99710 0.00000 0.00000 -0.00058 -0.00058 0.99651 D13 -1.00094 0.00000 0.00000 -0.00051 -0.00051 -1.00145 D14 -0.92514 0.00000 0.00000 -0.00058 -0.00058 -0.92572 D15 3.11126 0.00000 0.00000 -0.00060 -0.00060 3.11066 D16 1.11323 0.00000 0.00000 -0.00053 -0.00053 1.11270 D17 1.12023 0.00000 0.00000 -0.00048 -0.00048 1.11975 D18 -1.12656 0.00000 0.00000 -0.00050 -0.00050 -1.12706 D19 -3.12459 0.00000 0.00000 -0.00043 -0.00043 -3.12502 D20 -0.54905 0.00000 0.00000 -0.00143 -0.00143 -0.55048 D21 -2.72398 0.00000 0.00000 -0.00145 -0.00145 -2.72543 D22 1.55959 0.00000 0.00000 -0.00150 -0.00150 1.55809 D23 1.21434 0.00000 0.00000 -0.00091 -0.00091 1.21342 D24 -0.96058 0.00000 0.00000 -0.00094 -0.00094 -0.96153 D25 -2.96021 0.00000 0.00000 -0.00099 -0.00099 -2.96120 D26 3.00622 0.00000 0.00000 -0.00088 -0.00088 3.00534 D27 0.83130 0.00000 0.00000 -0.00091 -0.00091 0.83039 D28 -1.16832 0.00000 0.00000 -0.00096 -0.00096 -1.16928 D29 1.15255 0.00000 0.00000 -0.00021 -0.00021 1.15234 D30 -1.73942 0.00000 0.00000 -0.00028 -0.00028 -1.73970 D31 2.98740 0.00000 0.00000 -0.00016 -0.00016 2.98724 D32 0.09543 0.00000 0.00000 -0.00024 -0.00024 0.09520 D33 -0.58132 0.00000 0.00000 0.00036 0.00036 -0.58096 D34 2.80990 0.00000 0.00000 0.00028 0.00028 2.81018 D35 -0.99589 0.00000 0.00000 -0.00062 -0.00062 -0.99651 D36 3.04045 0.00000 0.00000 -0.00058 -0.00058 3.03987 D37 1.00206 0.00000 0.00000 -0.00061 -0.00061 1.00145 D38 -3.11006 0.00000 0.00000 -0.00059 -0.00059 -3.11066 D39 0.92627 0.00000 0.00000 -0.00055 -0.00055 0.92572 D40 -1.11211 0.00000 0.00000 -0.00059 -0.00059 -1.11270 D41 1.12757 0.00000 0.00000 -0.00051 -0.00051 1.12706 D42 -1.11928 0.00000 0.00000 -0.00047 -0.00047 -1.11975 D43 3.12552 0.00000 0.00000 -0.00050 -0.00050 3.12502 D44 2.72689 0.00000 0.00000 -0.00147 -0.00147 2.72542 D45 -1.55657 0.00000 0.00000 -0.00152 -0.00152 -1.55809 D46 0.55189 0.00000 0.00000 -0.00141 -0.00141 0.55047 D47 0.96247 0.00000 0.00000 -0.00094 -0.00094 0.96153 D48 2.96219 0.00000 0.00000 -0.00099 -0.00099 2.96120 D49 -1.21253 0.00000 0.00000 -0.00089 -0.00089 -1.21342 D50 -0.82943 0.00000 0.00000 -0.00096 -0.00096 -0.83039 D51 1.17029 0.00000 0.00000 -0.00101 -0.00101 1.16928 D52 -3.00443 0.00000 0.00000 -0.00091 -0.00091 -3.00534 D53 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0.00191 -2.16732 D72 -0.00199 0.00000 0.00000 0.00199 0.00199 0.00000 D73 2.01650 0.00000 0.00000 0.00205 0.00205 2.01855 D74 2.09535 0.00000 0.00000 0.00197 0.00197 2.09732 D75 -2.02059 0.00000 0.00000 0.00204 0.00204 -2.01855 D76 -0.00210 0.00000 0.00000 0.00210 0.00210 0.00000 D77 -0.30147 0.00000 0.00000 0.00003 0.00003 -0.30144 D78 1.78317 0.00001 0.00000 0.00008 0.00008 1.78325 D79 -2.37614 0.00000 0.00000 0.00011 0.00011 -2.37604 D80 0.30124 0.00000 0.00000 0.00021 0.00021 0.30144 D81 -1.78341 0.00000 0.00000 0.00017 0.00017 -1.78325 D82 2.37582 0.00000 0.00000 0.00022 0.00022 2.37604 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 9 minutes 31.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:14:24 2018.