Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 105136. 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 09-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.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 -0.99049 -1.35669 0.29101 H -0.83616 -2.43009 0.18902 C -0.60029 -0.70392 1.45255 H -0.1385 -1.2493 2.27031 C -0.60036 0.70403 1.45252 H -0.1386 1.24948 2.27025 C -0.9907 1.35671 0.291 H -0.83631 2.43009 0.18884 C -2.08099 -0.77135 -0.57422 H -3.05453 -1.13698 -0.18241 H -2.01845 -1.1571 -1.60854 C -2.08105 0.77122 -0.57428 H -3.05467 1.13681 -0.18265 H -2.01841 1.15689 -1.60864 C 0.62253 0.69964 -0.95591 H 0.29509 1.41433 -1.68655 C 0.6225 -0.69972 -0.9558 H 0.29525 -1.41443 -1.68652 O 1.74924 -1.16424 -0.24382 O 1.7492 1.16427 -0.24394 C 2.40397 0.00005 0.32815 H 2.2376 0.00011 1.41332 H 3.44953 0.00005 -0.00433 Add virtual bond connecting atoms C15 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5101 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1419 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4079 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.086 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3883 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1422 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1113 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5426 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1113 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1057 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0732 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3994 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4114 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4115 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1227 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.5094 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 98.1092 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 120.0042 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 97.5353 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 95.2443 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.8888 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.0433 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.1472 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.1467 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.0441 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.8888 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.1251 calculate D2E/DX2 analytically ! ! A14 A(5,7,12) 120.0074 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 97.5299 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.5111 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 98.102 calculate D2E/DX2 analytically ! ! A18 A(12,7,15) 95.2386 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 107.6428 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 111.0937 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.8095 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3415 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.2081 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.4166 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.8095 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 107.6442 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 111.0927 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.2083 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4166 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.341 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 87.8364 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.8582 calculate D2E/DX2 analytically ! ! A33 A(7,15,20) 101.92 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 131.7563 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 111.5761 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 109.2185 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 107.8655 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 87.8481 calculate D2E/DX2 analytically ! ! A39 A(1,17,19) 101.9217 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 131.751 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 109.2157 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 111.5722 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 107.1303 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 107.13 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4975 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7144 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.0664 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.7131 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0663 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3556 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.03 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.064 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 155.5335 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -35.4325 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -103.9306 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 65.1034 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 69.754 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -45.0965 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -169.6965 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -86.8315 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 158.318 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 33.718 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) 171.335 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) 56.4845 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) -68.1156 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) -179.2749 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) 47.252 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,19) -64.3472 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) -57.257 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) 169.27 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,19) 57.6708 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,15) 63.9868 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,18) -69.4862 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,19) 178.9146 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -169.1165 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0038 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0019 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 169.1221 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -169.0517 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,12) 35.4243 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) -65.1024 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.0159 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,12) -155.5399 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) 103.9334 calculate D2E/DX2 analytically ! ! D35 D(5,7,12,9) -33.7072 calculate D2E/DX2 analytically ! ! D36 D(5,7,12,13) 86.8434 calculate D2E/DX2 analytically ! ! D37 D(5,7,12,14) -158.3064 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) 169.6876 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -69.7618 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 45.0884 calculate D2E/DX2 analytically ! ! D41 D(15,7,12,9) 68.1173 calculate D2E/DX2 analytically ! ! D42 D(15,7,12,13) -171.3321 calculate D2E/DX2 analytically ! ! D43 D(15,7,12,14) -56.4819 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) -169.2702 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) 57.2577 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,20) -57.6696 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) -47.2527 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) 179.2751 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,20) 64.3478 calculate D2E/DX2 analytically ! ! D50 D(12,7,15,16) 69.4849 calculate D2E/DX2 analytically ! ! D51 D(12,7,15,17) -63.9873 calculate D2E/DX2 analytically ! ! D52 D(12,7,15,20) -178.9146 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,7) -0.006 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) -119.6577 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) 124.9621 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 119.6439 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0079 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -115.388 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -124.9754 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 115.3729 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0073 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) -0.0003 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) 103.5805 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,19) -110.0108 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) -103.5598 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.021 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 146.4297 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,1) 110.006 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -146.4132 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) -0.0045 calculate D2E/DX2 analytically ! ! D71 D(7,15,20,21) 108.397 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) -159.1968 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) -5.5259 calculate D2E/DX2 analytically ! ! D74 D(1,17,19,21) -108.3977 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) 5.5332 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) 159.1833 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) -8.7483 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) 108.2275 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) -124.6491 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) 8.7455 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -108.231 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 124.6464 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 -0.990493 -1.356686 0.291005 2 1 0 -0.836159 -2.430091 0.189019 3 6 0 -0.600287 -0.703919 1.452546 4 1 0 -0.138501 -1.249299 2.270311 5 6 0 -0.600357 0.704027 1.452515 6 1 0 -0.138595 1.249482 2.270247 7 6 0 -0.990696 1.356713 0.290995 8 1 0 -0.836310 2.430085 0.188844 9 6 0 -2.080993 -0.771345 -0.574215 10 1 0 -3.054527 -1.136981 -0.182414 11 1 0 -2.018451 -1.157101 -1.608541 12 6 0 -2.081053 0.771216 -0.574282 13 1 0 -3.054667 1.136813 -0.182647 14 1 0 -2.018409 1.156887 -1.608637 15 6 0 0.622532 0.699642 -0.955911 16 1 0 0.295091 1.414327 -1.686550 17 6 0 0.622495 -0.699715 -0.955803 18 1 0 0.295254 -1.414429 -1.686520 19 8 0 1.749235 -1.164240 -0.243821 20 8 0 1.749197 1.164272 -0.243939 21 6 0 2.403965 0.000048 0.328145 22 1 0 2.237602 0.000113 1.413324 23 1 0 3.449531 0.000048 -0.004327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089228 0.000000 3 C 1.388360 2.152163 0.000000 4 H 2.157562 2.492543 1.086013 0.000000 5 C 2.397467 3.387436 1.407946 2.167391 0.000000 6 H 3.381603 4.284549 2.167388 2.498781 1.086016 7 C 2.713399 3.791328 2.397462 3.381601 1.388342 8 H 3.791285 4.860176 3.387422 4.284543 2.152165 9 C 1.510106 2.209881 2.510935 3.477505 2.911467 10 H 2.128998 2.594466 2.980592 3.812044 3.476385 11 H 2.169057 2.499908 3.403941 4.311404 3.852902 12 C 2.542835 3.518630 2.911481 3.993457 2.510952 13 H 3.271498 4.216956 3.476511 4.496060 2.980721 14 H 3.314106 4.182785 3.852857 4.936600 3.403910 15 C 2.895710 3.637839 3.044000 3.845263 2.701110 16 H 3.638951 4.424594 3.891348 4.789536 3.340671 17 C 2.141932 2.536235 2.700992 3.359906 3.043987 18 H 2.359467 2.414397 3.340741 3.983958 3.891467 19 O 2.798068 2.911012 2.934248 3.145098 3.447979 20 O 3.761289 4.448704 3.447938 3.963607 2.934312 21 C 3.655742 4.052571 3.284110 3.434678 3.284166 22 H 3.677105 4.105219 2.924177 2.818035 2.924217 23 H 4.652071 4.930527 4.361086 4.428185 4.361143 6 7 8 9 10 6 H 0.000000 7 C 2.157548 0.000000 8 H 2.492563 1.089219 0.000000 9 C 3.993447 2.542827 3.518615 0.000000 10 H 4.495933 3.271395 4.216904 1.111290 0.000000 11 H 4.936648 3.314178 4.182816 1.105690 1.762866 12 C 3.477532 1.510096 2.209885 1.542561 2.177712 13 H 3.812199 2.129007 2.594545 2.177713 2.273794 14 H 4.311382 2.169038 2.499866 2.189069 2.893006 15 C 3.360020 2.142200 2.536359 3.101377 4.182373 16 H 3.983905 2.359502 2.414319 3.414707 4.471190 17 C 3.845260 2.895822 3.637853 2.731225 3.782833 18 H 4.789640 3.639157 4.424671 2.701357 3.682437 19 O 3.963647 3.761443 4.448754 3.864476 4.804232 20 O 3.145179 2.798250 2.911087 4.304190 5.326849 21 C 3.434743 3.655905 4.052637 4.639413 5.598986 22 H 2.818076 3.677213 4.105247 4.816194 5.643225 23 H 4.428253 4.652244 4.930601 5.613066 6.605098 11 12 13 14 15 11 H 0.000000 12 C 2.189068 0.000000 13 H 2.892915 1.111289 0.000000 14 H 2.313988 1.105693 1.762862 0.000000 15 C 3.293662 2.731325 3.782968 2.758567 0.000000 16 H 3.459885 2.701258 3.682339 2.329083 1.073231 17 C 2.758598 3.101349 4.182359 3.293560 1.399357 18 H 2.329277 3.414814 4.471291 3.459880 2.260574 19 O 4.007240 4.304219 5.326919 4.630928 2.291416 20 O 4.630992 3.864510 4.804333 4.007157 1.411439 21 C 4.964626 4.639446 5.599090 4.964554 2.304720 22 H 5.346475 4.816218 5.643343 5.346401 2.951452 23 H 5.814751 5.613101 6.605197 5.814676 3.063799 16 17 18 19 20 16 H 0.000000 17 C 2.260610 0.000000 18 H 2.828756 1.073243 0.000000 19 O 3.293176 1.411469 2.063501 0.000000 20 O 2.063511 2.291431 3.293128 2.328512 0.000000 21 C 3.241378 2.304740 3.241340 1.453060 1.453072 22 H 3.922062 2.951456 3.922076 2.083351 2.083345 23 H 3.844548 3.063839 3.844474 2.074592 2.074600 21 22 23 21 C 0.000000 22 H 1.097857 0.000000 23 H 1.097154 1.865075 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990493 1.356686 0.291005 2 1 0 0.836159 2.430091 0.189019 3 6 0 0.600287 0.703919 1.452546 4 1 0 0.138501 1.249299 2.270311 5 6 0 0.600357 -0.704027 1.452515 6 1 0 0.138595 -1.249482 2.270247 7 6 0 0.990696 -1.356713 0.290995 8 1 0 0.836310 -2.430085 0.188844 9 6 0 2.080993 0.771345 -0.574215 10 1 0 3.054527 1.136981 -0.182414 11 1 0 2.018451 1.157101 -1.608541 12 6 0 2.081053 -0.771216 -0.574282 13 1 0 3.054667 -1.136813 -0.182647 14 1 0 2.018409 -1.156887 -1.608637 15 6 0 -0.622532 -0.699642 -0.955911 16 1 0 -0.295091 -1.414327 -1.686550 17 6 0 -0.622495 0.699715 -0.955803 18 1 0 -0.295254 1.414429 -1.686520 19 8 0 -1.749235 1.164240 -0.243821 20 8 0 -1.749197 -1.164272 -0.243939 21 6 0 -2.403965 -0.000048 0.328145 22 1 0 -2.237602 -0.000113 1.413324 23 1 0 -3.449531 -0.000048 -0.004327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533267 1.0814349 0.9942922 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.871760164447 2.563765028119 0.549919776346 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 1.871760164447 2.563765028119 0.549919776346 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 1.871760164447 2.563765028119 0.549919776346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.871760164447 2.563765028119 0.549919776346 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.580111028425 4.592206487225 0.357194166957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.580111028425 4.592206487225 0.357194166957 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.134377776018 1.330214117540 2.744914158464 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 8 SP 3 bf 19 - 22 1.134377776018 1.330214117540 2.744914158464 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 9 SP 1 bf 23 - 26 1.134377776018 1.330214117540 2.744914158464 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.134377776018 1.330214117540 2.744914158464 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.261728631346 2.360832894361 4.290266049523 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.261728631346 2.360832894361 4.290266049523 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 1.134510244453 -1.330418232343 2.744855576954 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 1.134510244453 -1.330418232343 2.744855576954 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 1.134510244453 -1.330418232343 2.744855576954 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 1.134510244453 -1.330418232343 2.744855576954 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.261906598560 -2.361178861685 4.290145107051 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.261906598560 -2.361178861685 4.290145107051 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.872144140406 -2.563815971099 0.549900879084 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 20 SP 3 bf 53 - 56 1.872144140406 -2.563815971099 0.549900879084 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 21 SP 1 bf 57 - 60 1.872144140406 -2.563815971099 0.549900879084 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.872144140406 -2.563815971099 0.549900879084 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.580397024679 -4.592195110379 0.356863464884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.580397024679 -4.592195110379 0.356863464884 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.932506590354 1.457630989076 -1.085109068349 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 26 SP 3 bf 70 - 73 3.932506590354 1.457630989076 -1.085109068349 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 27 SP 1 bf 74 - 77 3.932506590354 1.457630989076 -1.085109068349 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.932506590354 1.457630989076 -1.085109068349 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 5.772219182687 2.148583023121 -0.344712479759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 5.772219182687 2.148583023121 -0.344712479759 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 3.814319287150 2.186604174860 -3.039701940473 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 3.814319287150 2.186604174860 -3.039701940473 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.932620179465 -1.457386844186 -1.085235680000 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 C12 Shell 34 SP 3 bf 89 - 92 3.932620179465 -1.457386844186 -1.085235680000 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 C12 Shell 35 SP 1 bf 93 - 96 3.932620179465 -1.457386844186 -1.085235680000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.932620179465 -1.457386844186 -1.085235680000 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.772484047323 -2.148264919458 -0.345152785948 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.772484047323 -2.148264919458 -0.345152785948 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.814240226986 -2.186199419929 -3.039883354181 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.814240226986 -2.186199419929 -3.039883354181 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.176415057050 -1.322131946197 -1.806409974367 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 C15 Shell 42 SP 3 bf 108 - 111 -1.176415057050 -1.322131946197 -1.806409974367 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 C15 Shell 43 SP 1 bf 112 - 115 -1.176415057050 -1.322131946197 -1.806409974367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.176415057050 -1.322131946197 -1.806409974367 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.557641147142 -2.672690823848 -3.187117586373 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.557641147142 -2.672690823848 -3.187117586373 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.176345323644 1.322269545944 -1.806205883945 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 C17 Shell 48 SP 3 bf 125 - 128 -1.176345323644 1.322269545944 -1.806205883945 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 C17 Shell 49 SP 1 bf 129 - 132 -1.176345323644 1.322269545944 -1.806205883945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.176345323644 1.322269545944 -1.806205883945 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.557949549427 2.672883312888 -3.187060894589 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 -0.557949549427 2.672883312888 -3.187060894589 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305575408509 2.200094427687 -0.460754892401 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 -3.305575408509 2.200094427687 -0.460754892401 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 -3.305575408509 2.200094427687 -0.460754892401 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305575408509 2.200094427687 -0.460754892401 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.305503288647 -2.200155549445 -0.460977880085 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 -3.305503288647 -2.200155549445 -0.460977880085 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 -3.305503288647 -2.200155549445 -0.460977880085 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.305503288647 -2.200155549445 -0.460977880085 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542835644354 -0.000091119359 0.620104204921 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 -4.542835644354 -0.000091119359 0.620104204921 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 -4.542835644354 -0.000091119359 0.620104204921 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542835644354 -0.000091119359 0.620104204921 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.228455135700 -0.000213929390 2.670795320080 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.228455135700 -0.000213929390 2.670795320080 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.518669038211 -0.000091258678 -0.008176821932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.518669038211 -0.000091258678 -0.008176821932 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 658.6027007958 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=164757679. 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) = -500.485113286 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.76D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-02 3.19D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.12D-05 1.42D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-07 6.30D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.85D-10 1.84D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.64D-13 4.72D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19883 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98251 1.02985 Alpha virt. eigenvalues -- 1.06450 1.08625 1.12203 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19660 1.22466 1.23176 1.24549 1.29742 Alpha virt. eigenvalues -- 1.34489 1.37464 1.43125 1.44011 1.46359 Alpha virt. eigenvalues -- 1.47632 1.48043 1.54389 1.58075 1.63308 Alpha virt. eigenvalues -- 1.65282 1.65742 1.71052 1.72672 1.75630 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86719 1.89051 Alpha virt. eigenvalues -- 1.90423 1.93703 1.97109 1.98520 1.99430 Alpha virt. eigenvalues -- 2.01700 2.02782 2.02906 2.07053 2.09492 Alpha virt. eigenvalues -- 2.12024 2.15211 2.17237 2.19874 2.24160 Alpha virt. eigenvalues -- 2.24887 2.28816 2.29745 2.31931 2.32809 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41056 2.44795 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51502 2.54840 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65854 2.68553 2.69545 2.70088 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12533 3.13301 4.01600 4.11848 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.38999 4.42129 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64570 4.89264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16391 -19.16390 -10.28646 -10.24268 -10.24215 1 1 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 2 2S 0.00004 -0.00010 0.00017 -0.00048 -0.00101 3 2PX 0.00000 -0.00007 -0.00002 0.00004 -0.00003 4 2PY 0.00001 0.00000 -0.00004 0.00005 0.00009 5 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 6 3S -0.00045 0.00083 -0.00123 0.00201 0.00438 7 3PX 0.00004 0.00026 0.00029 -0.00110 -0.00154 8 3PY 0.00022 -0.00030 0.00060 -0.00031 -0.00116 9 3PZ -0.00003 -0.00034 -0.00042 -0.00013 0.00011 10 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 11 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 12 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 13 4XY 0.00000 -0.00002 -0.00004 0.00010 0.00017 14 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 15 4YZ 0.00000 0.00002 0.00001 0.00001 0.00004 16 2 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 17 2S -0.00004 0.00003 -0.00016 -0.00016 -0.00019 18 3 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 19 2S -0.00007 0.00004 -0.00013 -0.00024 -0.00048 20 2PX 0.00002 -0.00005 0.00009 0.00004 0.00000 21 2PY 0.00000 0.00002 0.00002 0.00005 -0.00004 22 2PZ 0.00001 -0.00003 -0.00001 0.00016 0.00016 23 3S 0.00078 -0.00050 0.00131 -0.00004 0.00142 24 3PX -0.00005 0.00004 -0.00006 -0.00006 -0.00032 25 3PY -0.00022 0.00017 0.00025 -0.00031 -0.00161 26 3PZ -0.00023 0.00019 -0.00036 -0.00015 0.00004 27 4XX -0.00005 0.00006 -0.00011 -0.00013 -0.00018 28 4YY -0.00003 0.00005 -0.00006 -0.00013 -0.00015 29 4ZZ -0.00002 0.00003 -0.00004 -0.00011 -0.00011 30 4XY 0.00002 0.00000 -0.00002 0.00006 0.00008 31 4XZ 0.00000 0.00002 -0.00002 0.00006 0.00005 32 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 33 4 H 1S -0.00002 0.00002 -0.00003 0.00008 0.00000 34 2S 0.00002 -0.00002 -0.00023 -0.00002 0.00006 35 5 C 1S 0.00003 -0.00001 -0.00006 -0.00014 0.00016 36 2S 0.00007 -0.00005 -0.00013 -0.00024 0.00048 37 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 38 2PY -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 39 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 40 3S -0.00073 0.00057 0.00131 -0.00004 -0.00142 41 3PX 0.00005 -0.00004 -0.00006 -0.00006 0.00032 42 3PY -0.00024 0.00015 -0.00025 0.00031 -0.00161 43 3PZ 0.00026 -0.00016 -0.00036 -0.00015 -0.00004 44 4XX 0.00007 -0.00002 -0.00011 -0.00013 0.00018 45 4YY 0.00006 -0.00001 -0.00006 -0.00013 0.00015 46 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 0.00011 47 4XY 0.00001 -0.00001 0.00002 -0.00006 0.00008 48 4XZ 0.00002 0.00000 -0.00002 0.00006 -0.00005 49 4YZ 0.00001 -0.00001 0.00001 0.00004 0.00003 50 6 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 51 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 52 7 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 53 2S -0.00010 0.00000 0.00017 -0.00048 0.00101 54 2PX -0.00007 -0.00002 -0.00002 0.00004 0.00003 55 2PY 0.00001 -0.00001 0.00004 -0.00005 0.00009 56 2PZ 0.00002 0.00000 0.00000 -0.00004 0.00014 57 3S 0.00094 -0.00015 -0.00123 0.00201 -0.00438 58 3PX 0.00023 0.00012 0.00029 -0.00110 0.00154 59 3PY 0.00035 -0.00011 -0.00060 0.00031 -0.00116 60 3PZ -0.00031 -0.00014 -0.00042 -0.00013 -0.00011 61 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 62 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 63 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 64 4XY 0.00002 0.00001 0.00004 -0.00010 0.00017 65 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00014 66 4YZ -0.00002 -0.00001 -0.00001 -0.00001 0.00004 67 8 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 68 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 69 9 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 70 2S -0.00005 0.00013 -0.00005 -0.00012 -0.00011 71 2PX 0.00001 -0.00001 0.00001 0.00014 0.00013 72 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 73 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 74 3S 0.00044 -0.00091 0.00014 0.00028 -0.00031 75 3PX -0.00025 0.00045 -0.00023 -0.00036 -0.00039 76 3PY -0.00015 0.00001 -0.00017 0.00004 0.00019 77 3PZ 0.00003 -0.00012 0.00008 -0.00035 -0.00053 78 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 79 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 80 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 81 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 82 4XZ -0.00001 0.00003 -0.00002 0.00002 0.00001 83 4YZ 0.00000 -0.00001 -0.00001 0.00002 0.00006 84 10 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 85 2S 0.00006 -0.00008 0.00008 0.00039 0.00043 86 11 H 1S -0.00003 0.00006 -0.00002 -0.00005 -0.00005 87 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 88 12 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 89 2S 0.00014 0.00000 -0.00005 -0.00012 0.00011 90 2PX -0.00001 0.00001 0.00001 0.00014 -0.00013 91 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 92 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 93 3S -0.00100 0.00011 0.00014 0.00028 0.00031 94 3PX 0.00051 -0.00008 -0.00023 -0.00036 0.00039 95 3PY -0.00006 0.00014 0.00017 -0.00004 0.00019 96 3PZ -0.00012 -0.00001 0.00008 -0.00035 0.00053 97 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 98 4YY 0.00003 0.00001 -0.00003 -0.00006 0.00005 99 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 100 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 101 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 102 4YZ 0.00001 0.00000 0.00001 -0.00002 0.00006 103 13 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 104 2S -0.00010 0.00003 0.00008 0.00039 -0.00043 105 14 H 1S 0.00007 0.00000 -0.00002 -0.00005 0.00005 106 2S -0.00003 0.00000 0.00006 -0.00037 0.00027 107 15 C 1S 0.00000 -0.00001 -0.00015 0.70209 -0.70243 108 2S 0.00023 0.00011 -0.00042 0.03470 -0.03582 109 2PX -0.00028 0.00000 -0.00001 -0.00032 0.00027 110 2PY -0.00015 -0.00005 -0.00014 -0.00022 -0.00013 111 2PZ 0.00017 0.00000 0.00000 0.00053 -0.00063 112 3S -0.00209 -0.00021 0.00097 -0.00806 0.02101 113 3PX 0.00118 -0.00026 -0.00072 -0.00015 -0.00040 114 3PY 0.00072 0.00015 0.00052 0.00078 0.00507 115 3PZ -0.00078 0.00025 0.00075 -0.00103 0.00366 116 4XX 0.00014 -0.00001 0.00007 -0.00634 0.00605 117 4YY 0.00011 -0.00009 -0.00004 -0.00637 0.00572 118 4ZZ 0.00006 -0.00002 -0.00006 -0.00633 0.00600 119 4XY 0.00009 0.00004 -0.00004 0.00007 0.00005 120 4XZ -0.00008 0.00000 -0.00015 -0.00017 0.00015 121 4YZ -0.00006 -0.00004 -0.00001 0.00011 -0.00003 122 16 H 1S 0.00009 0.00008 0.00006 -0.00022 0.00011 123 2S 0.00007 0.00013 0.00034 0.00161 -0.00052 124 17 C 1S -0.00001 0.00000 -0.00015 0.70207 0.70245 125 2S 0.00003 0.00025 -0.00042 0.03470 0.03582 126 2PX 0.00009 -0.00026 -0.00001 -0.00032 -0.00027 127 2PY 0.00000 0.00016 0.00014 0.00022 -0.00013 128 2PZ -0.00006 0.00016 0.00000 0.00053 0.00063 129 3S 0.00050 -0.00204 0.00097 -0.00806 -0.02101 130 3PX -0.00064 0.00103 -0.00072 -0.00015 0.00040 131 3PY 0.00010 -0.00073 -0.00052 -0.00078 0.00507 132 3PZ 0.00050 -0.00066 0.00075 -0.00104 -0.00366 133 4XX -0.00006 0.00013 0.00007 -0.00633 -0.00605 134 4YY -0.00012 0.00007 -0.00004 -0.00637 -0.00572 135 4ZZ -0.00004 0.00005 -0.00006 -0.00633 -0.00600 136 4XY 0.00000 -0.00010 0.00004 -0.00007 0.00005 137 4XZ 0.00003 -0.00007 -0.00015 -0.00017 -0.00015 138 4YZ 0.00002 0.00007 0.00001 -0.00011 -0.00003 139 18 H 1S 0.00004 0.00012 0.00006 -0.00022 -0.00011 140 2S 0.00010 0.00011 0.00034 0.00161 0.00052 141 19 O 1S -0.16793 0.97841 -0.00008 -0.00004 -0.00015 142 2S -0.00429 0.02537 -0.00008 0.00002 -0.00046 143 2PX -0.00005 0.00024 0.00008 -0.00008 -0.00005 144 2PY 0.00016 -0.00084 0.00000 -0.00003 0.00004 145 2PZ 0.00003 -0.00009 -0.00006 0.00007 0.00001 146 3S -0.00235 0.01281 0.00171 0.00047 0.00429 147 3PX -0.00016 0.00035 -0.00059 0.00046 0.00080 148 3PY -0.00004 -0.00040 0.00011 0.00060 -0.00050 149 3PZ 0.00004 -0.00014 0.00043 -0.00024 -0.00001 150 4XX 0.00140 -0.00807 -0.00019 -0.00020 -0.00042 151 4YY 0.00136 -0.00815 -0.00051 -0.00005 -0.00042 152 4ZZ 0.00141 -0.00806 -0.00007 -0.00008 -0.00036 153 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 154 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 155 4YZ -0.00001 0.00001 0.00018 -0.00005 -0.00012 156 20 O 1S 0.97841 0.16794 -0.00008 -0.00004 0.00015 157 2S 0.02535 0.00441 -0.00008 0.00002 0.00046 158 2PX 0.00024 0.00004 0.00008 -0.00008 0.00005 159 2PY 0.00085 0.00013 0.00000 0.00003 0.00004 160 2PZ -0.00009 0.00000 -0.00006 0.00007 -0.00001 161 3S 0.01286 0.00206 0.00171 0.00046 -0.00429 162 3PX 0.00039 -0.00004 -0.00059 0.00046 -0.00080 163 3PY 0.00036 0.00017 -0.00011 -0.00060 -0.00050 164 3PZ -0.00015 -0.00001 0.00043 -0.00024 0.00001 165 4XX -0.00808 -0.00137 -0.00019 -0.00020 0.00042 166 4YY -0.00814 -0.00143 -0.00051 -0.00005 0.00042 167 4ZZ -0.00807 -0.00136 -0.00007 -0.00008 0.00036 168 4XY 0.00001 -0.00001 0.00017 -0.00008 0.00015 169 4XZ 0.00003 0.00003 0.00017 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 0.00016 0.00022 0.04856 -0.00063 0.00000 173 2PX 0.00011 0.00015 0.00075 0.00005 0.00000 174 2PY -0.00033 0.00023 0.00000 0.00000 -0.00012 175 2PZ -0.00011 -0.00015 -0.00055 -0.00008 0.00000 176 3S -0.00158 -0.00223 -0.01419 0.00283 0.00000 177 3PX -0.00033 -0.00047 -0.00099 0.00136 0.00000 178 3PY 0.00088 -0.00062 0.00000 0.00000 -0.00018 179 3PZ 0.00034 0.00048 0.00022 -0.00067 0.00000 180 4XX 0.00008 0.00011 -0.00869 0.00008 0.00000 181 4YY 0.00025 0.00035 -0.00878 -0.00001 0.00000 182 4ZZ 0.00007 0.00010 -0.00871 -0.00005 0.00000 183 4XY -0.00014 0.00010 0.00000 0.00000 0.00000 184 4XZ -0.00006 -0.00009 0.00003 -0.00022 0.00000 185 4YZ 0.00014 -0.00010 0.00000 0.00000 -0.00002 186 22 H 1S 0.00009 0.00012 -0.00007 -0.00013 0.00000 187 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 188 23 H 1S 0.00010 0.00014 -0.00019 -0.00008 0.00000 189 2S 0.00005 0.00007 0.00242 0.00011 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.80774 -0.43635 -0.32379 -0.19661 -0.01140 2 2S 0.04110 -0.02340 -0.01643 -0.01059 -0.00076 3 2PX -0.00014 0.00005 -0.00005 0.00009 0.00002 4 2PY -0.00028 0.00049 0.00014 0.00022 0.00007 5 2PZ -0.00012 0.00020 0.00011 0.00002 -0.00022 6 3S -0.01744 0.01766 0.00836 0.01138 0.00261 7 3PX 0.00109 -0.00026 0.00099 0.00133 -0.00056 8 3PY 0.00305 -0.00608 -0.00102 -0.00373 -0.00058 9 3PZ -0.00061 0.00058 -0.00118 -0.00097 0.00139 10 4XX -0.00739 0.00363 0.00278 0.00146 0.00003 11 4YY -0.00702 0.00351 0.00279 0.00147 0.00010 12 4ZZ -0.00717 0.00353 0.00272 0.00149 -0.00009 13 4XY -0.00004 0.00004 0.00005 0.00005 0.00000 14 4XZ -0.00009 -0.00004 0.00014 0.00009 0.00004 15 4YZ -0.00012 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1.02314 147 3PX 0.50562 148 3PY 0.56736 149 3PZ 0.59993 150 4XX 0.00218 151 4YY -0.00149 152 4ZZ -0.00786 153 4XY 0.00778 154 4XZ 0.00380 155 4YZ 0.00596 156 20 O 1S 1.99239 157 2S 0.89948 158 2PX 0.91391 159 2PY 0.95084 160 2PZ 1.03254 161 3S 1.02313 162 3PX 0.50562 163 3PY 0.56737 164 3PZ 0.59990 165 4XX 0.00218 166 4YY -0.00149 167 4ZZ -0.00786 168 4XY 0.00778 169 4XZ 0.00380 170 4YZ 0.00596 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70980 174 2PY 0.51692 175 2PZ 0.73151 176 3S 0.46943 177 3PX 0.23153 178 3PY 0.10868 179 3PZ 0.24869 180 4XX 0.01212 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53879 187 2S 0.31008 188 23 H 1S 0.53920 189 2S 0.31089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034204 0.361981 0.527990 -0.050517 -0.040473 0.005937 2 H 0.361981 0.607344 -0.036893 -0.007364 0.006847 -0.000140 3 C 0.527990 -0.036893 4.882653 0.368951 0.551359 -0.050673 4 H -0.050517 -0.007364 0.368951 0.612708 -0.050669 -0.007235 5 C -0.040473 0.006847 0.551359 -0.050669 4.882559 0.368950 6 H 0.005937 -0.000140 -0.050673 -0.007235 0.368950 0.612715 7 C -0.023549 0.000279 -0.040480 0.005937 0.528030 -0.050519 8 H 0.000278 -0.000004 0.006847 -0.000140 -0.036893 -0.007364 9 C 0.365891 -0.051166 -0.024935 0.005176 -0.029301 -0.000132 10 H -0.033024 -0.000898 -0.006291 -0.000024 0.002366 0.000005 11 H -0.039161 -0.001365 0.004050 -0.000175 0.000771 0.000015 12 C -0.038502 0.005493 -0.029305 -0.000131 -0.024938 0.005177 13 H 0.002074 -0.000119 0.002365 0.000005 -0.006289 -0.000024 14 H 0.002019 -0.000179 0.000771 0.000015 0.004049 -0.000175 15 C -0.012647 0.001638 -0.036084 0.000524 -0.021691 0.000658 16 H 0.002269 -0.000062 0.001386 0.000013 0.000168 -0.000176 17 C 0.159102 -0.014491 -0.021713 0.000657 -0.036068 0.000524 18 H -0.034844 -0.000546 0.000171 -0.000176 0.001386 0.000013 19 O -0.032978 0.001669 0.003097 0.000095 0.002952 -0.000046 20 O -0.000167 -0.000020 0.002957 -0.000046 0.003095 0.000094 21 C 0.000364 -0.000118 -0.000108 -0.000235 -0.000109 -0.000235 22 H 0.001403 -0.000006 -0.000765 0.001128 -0.000763 0.001128 23 H -0.000134 0.000001 0.000462 -0.000005 0.000462 -0.000005 7 8 9 10 11 12 1 C -0.023549 0.000278 0.365891 -0.033024 -0.039161 -0.038502 2 H 0.000279 -0.000004 -0.051166 -0.000898 -0.001365 0.005493 3 C -0.040480 0.006847 -0.024935 -0.006291 0.004050 -0.029305 4 H 0.005937 -0.000140 0.005176 -0.000024 -0.000175 -0.000131 5 C 0.528030 -0.036893 -0.029301 0.002366 0.000771 -0.024938 6 H -0.050519 -0.007364 -0.000132 0.000005 0.000015 0.005177 7 C 5.034172 0.361981 -0.038509 0.002071 0.002020 0.365918 8 H 0.361981 0.607342 0.005493 -0.000119 -0.000179 -0.051170 9 C -0.038509 0.005493 5.086091 0.363284 0.359014 0.334343 10 H 0.002071 -0.000119 0.363284 0.608935 -0.042681 -0.035437 11 H 0.002020 -0.000179 0.359014 -0.042681 0.627272 -0.030678 12 C 0.365918 -0.051170 0.334343 -0.035437 -0.030678 5.086045 13 H -0.033029 -0.000897 -0.035441 -0.011028 0.004905 0.363289 14 H -0.039163 -0.001365 -0.030677 0.004905 -0.012257 0.359016 15 C 0.159065 -0.014488 -0.012985 0.000493 0.000641 -0.025132 16 H -0.034832 -0.000544 0.000142 0.000025 -0.000586 -0.002551 17 C -0.012640 0.001637 -0.025157 0.002911 -0.006427 -0.012980 18 H 0.002269 -0.000062 -0.002550 -0.000344 0.008630 0.000141 19 O -0.000166 -0.000020 0.000866 -0.000042 0.000187 0.000257 20 O -0.032968 0.001670 0.000257 -0.000001 -0.000005 0.000865 21 C 0.000364 -0.000118 -0.000034 0.000001 -0.000011 -0.000034 22 H 0.001403 -0.000006 -0.000039 0.000002 -0.000003 -0.000039 23 H -0.000134 0.000001 0.000005 0.000000 0.000000 0.000005 13 14 15 16 17 18 1 C 0.002074 0.002019 -0.012647 0.002269 0.159102 -0.034844 2 H -0.000119 -0.000179 0.001638 -0.000062 -0.014491 -0.000546 3 C 0.002365 0.000771 -0.036084 0.001386 -0.021713 0.000171 4 H 0.000005 0.000015 0.000524 0.000013 0.000657 -0.000176 5 C -0.006289 0.004049 -0.021691 0.000168 -0.036068 0.001386 6 H -0.000024 -0.000175 0.000658 -0.000176 0.000524 0.000013 7 C -0.033029 -0.039163 0.159065 -0.034832 -0.012640 0.002269 8 H -0.000897 -0.001365 -0.014488 -0.000544 0.001637 -0.000062 9 C -0.035441 -0.030677 -0.012985 0.000142 -0.025157 -0.002550 10 H -0.011028 0.004905 0.000493 0.000025 0.002911 -0.000344 11 H 0.004905 -0.012257 0.000641 -0.000586 -0.006427 0.008630 12 C 0.363289 0.359016 -0.025132 -0.002551 -0.012980 0.000141 13 H 0.608941 -0.042685 0.002910 -0.000344 0.000493 0.000025 14 H -0.042685 0.627278 -0.006431 0.008631 0.000641 -0.000586 15 C 0.002910 -0.006431 4.931996 0.367984 0.471505 -0.040672 16 H -0.000344 0.008631 0.367984 0.562655 -0.040675 -0.001619 17 C 0.000493 0.000641 0.471505 -0.040675 4.932025 0.367982 18 H 0.000025 -0.000586 -0.040672 -0.001619 0.367982 0.562673 19 O -0.000001 -0.000005 -0.036305 0.002058 0.226591 -0.034809 20 O -0.000042 0.000187 0.226600 -0.034808 -0.036306 0.002058 21 C 0.000001 -0.000011 -0.053336 0.005552 -0.053341 0.005552 22 H 0.000002 -0.000003 0.003750 -0.000344 0.003749 -0.000345 23 H 0.000000 0.000000 0.004157 0.000066 0.004159 0.000066 19 20 21 22 23 1 C -0.032978 -0.000167 0.000364 0.001403 -0.000134 2 H 0.001669 -0.000020 -0.000118 -0.000006 0.000001 3 C 0.003097 0.002957 -0.000108 -0.000765 0.000462 4 H 0.000095 -0.000046 -0.000235 0.001128 -0.000005 5 C 0.002952 0.003095 -0.000109 -0.000763 0.000462 6 H -0.000046 0.000094 -0.000235 0.001128 -0.000005 7 C -0.000166 -0.032968 0.000364 0.001403 -0.000134 8 H -0.000020 0.001670 -0.000118 -0.000006 0.000001 9 C 0.000866 0.000257 -0.000034 -0.000039 0.000005 10 H -0.000042 -0.000001 0.000001 0.000002 0.000000 11 H 0.000187 -0.000005 -0.000011 -0.000003 0.000000 12 C 0.000257 0.000865 -0.000034 -0.000039 0.000005 13 H -0.000001 -0.000042 0.000001 0.000002 0.000000 14 H -0.000005 0.000187 -0.000011 -0.000003 0.000000 15 C -0.036305 0.226600 -0.053336 0.003750 0.004157 16 H 0.002058 -0.034808 0.005552 -0.000344 0.000066 17 C 0.226591 -0.036306 -0.053341 0.003749 0.004159 18 H -0.034809 0.002058 0.005552 -0.000345 0.000066 19 O 8.234613 -0.040873 0.250646 -0.044659 -0.037546 20 O -0.040873 8.234590 0.250631 -0.044659 -0.037543 21 C 0.250646 0.250631 4.669256 0.361531 0.355660 22 H -0.044659 -0.044659 0.361531 0.626088 -0.059681 23 H -0.037546 -0.037543 0.355660 -0.059681 0.620091 Mulliken charges: 1 1 C -0.157516 2 H 0.128118 3 C -0.105812 4 H 0.121508 5 C -0.105801 6 H 0.121507 7 C -0.157522 8 H 0.128119 9 C -0.269639 10 H 0.144888 11 H 0.126026 12 C -0.269653 13 H 0.144888 14 H 0.126025 15 C 0.087849 16 H 0.165590 17 C 0.087822 18 H 0.165585 19 O -0.495583 20 O -0.495566 21 C 0.208129 22 H 0.151127 23 H 0.149911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029398 3 C 0.015696 5 C 0.015706 7 C -0.029403 9 C 0.001275 12 C 0.001260 15 C 0.253439 17 C 0.253408 19 O -0.495583 20 O -0.495566 21 C 0.509166 APT charges: 1 1 C -0.482188 2 H 0.466538 3 C -0.497423 4 H 0.489232 5 C -0.497416 6 H 0.489229 7 C -0.482113 8 H 0.466497 9 C -0.945891 10 H 0.558144 11 H 0.407765 12 C -0.945894 13 H 0.558169 14 H 0.407734 15 C -0.353697 16 H 0.483200 17 C -0.353787 18 H 0.483233 19 O -0.333017 20 O -0.332978 21 C -0.524155 22 H 0.304454 23 H 0.634365 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015651 3 C -0.008191 5 C -0.008187 7 C -0.015616 9 C 0.020019 12 C 0.020009 15 C 0.129502 17 C 0.129446 19 O -0.333017 20 O -0.332978 21 C 0.414664 Electronic spatial extent (au): = 1410.8992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4379 Y= -0.0001 Z= -0.6646 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6252 YY= -66.2821 ZZ= -62.7802 XY= 0.0004 XZ= -3.8735 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0627 YY= -1.7196 ZZ= 1.7823 XY= 0.0004 XZ= -3.8735 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3729 YYY= 0.0004 ZZZ= -3.1489 XYY= 4.3874 XXY= -0.0008 XXZ= 2.3018 XZZ= -9.8003 YZZ= -0.0004 YYZ= -2.9595 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6956 YYYY= -455.1795 ZZZZ= -374.2118 XXXY= 0.0036 XXXZ= -9.5882 YYYX= 0.0005 YYYZ= 0.0007 ZZZX= -10.5888 ZZZY= -0.0002 XXYY= -266.3792 XXZZ= -239.5890 YYZZ= -133.3020 XXYZ= 0.0000 YYXZ= -2.6226 ZZXY= -0.0001 N-N= 6.586027007958D+02 E-N=-2.482274431830D+03 KE= 4.957890896163D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163910 29.027132 2 O -19.163899 29.027147 3 O -10.286458 15.889739 4 O -10.242682 15.882573 5 O -10.242146 15.893709 6 O -10.187133 15.882700 7 O -10.187126 15.888296 8 O -10.186834 15.885227 9 O -10.186669 15.891347 10 O -10.168969 15.876889 11 O -10.168461 15.886273 12 O -1.082300 2.281192 13 O -0.993388 2.765547 14 O -0.837183 1.387764 15 O -0.757764 1.701609 16 O -0.738129 1.479145 17 O -0.733936 1.508609 18 O -0.638594 1.878893 19 O -0.608259 1.658001 20 O -0.605050 1.474671 21 O -0.588936 1.404262 22 O -0.528067 1.220391 23 O -0.500991 1.094778 24 O -0.491874 1.131454 25 O -0.473672 1.379823 26 O -0.455840 1.073745 27 O -0.443116 1.579166 28 O -0.425375 1.499292 29 O -0.410447 1.463090 30 O -0.399142 1.225077 31 O -0.392705 1.412481 32 O -0.383716 1.619386 33 O -0.360426 1.478002 34 O -0.355800 1.406787 35 O -0.342290 2.176064 36 O -0.331821 1.831828 37 O -0.323119 1.599402 38 O -0.319422 1.390268 39 O -0.273360 1.543109 40 O -0.198834 1.477010 41 O -0.186866 1.722668 42 V 0.005912 1.530603 43 V 0.019105 1.559284 44 V 0.078060 0.905451 45 V 0.101100 1.301733 46 V 0.106974 1.765935 47 V 0.113311 0.960003 48 V 0.129691 1.412814 49 V 0.136532 1.020815 50 V 0.141424 1.650586 51 V 0.145592 1.326968 52 V 0.165783 1.506873 53 V 0.171157 1.265986 54 V 0.177466 2.081888 55 V 0.186044 1.325533 56 V 0.193995 1.257331 57 V 0.201053 1.189940 58 V 0.204919 1.857542 59 V 0.242647 1.294888 60 V 0.243553 1.344168 61 V 0.246195 1.479912 62 V 0.309019 1.659790 63 V 0.313267 1.479146 64 V 0.327754 1.969938 65 V 0.360822 2.360612 66 V 0.434738 1.985519 67 V 0.467523 1.773564 68 V 0.477478 1.914347 69 V 0.497649 1.773044 70 V 0.506208 2.037216 71 V 0.524942 2.185379 72 V 0.535787 2.539166 73 V 0.537507 1.838528 74 V 0.567296 1.920591 75 V 0.568551 2.043408 76 V 0.577414 1.970490 77 V 0.583392 2.334117 78 V 0.604433 2.045920 79 V 0.641478 2.022141 80 V 0.652259 2.614603 81 V 0.659468 2.489409 82 V 0.688220 2.482719 83 V 0.702202 2.264466 84 V 0.726608 2.406898 85 V 0.744896 2.523327 86 V 0.774372 2.631108 87 V 0.775895 2.353948 88 V 0.801064 2.693010 89 V 0.816251 2.476581 90 V 0.837223 2.554412 91 V 0.837932 2.585383 92 V 0.848575 2.554680 93 V 0.848777 2.770686 94 V 0.863252 2.746139 95 V 0.864886 2.527270 96 V 0.880510 2.371660 97 V 0.884232 2.798250 98 V 0.892385 2.699378 99 V 0.893263 2.452040 100 V 0.907811 2.747444 101 V 0.938227 2.572216 102 V 0.944827 2.524414 103 V 0.954401 2.755063 104 V 0.962559 2.530184 105 V 0.982513 2.441546 106 V 1.029855 2.690026 107 V 1.064497 2.450778 108 V 1.086253 2.994088 109 V 1.122034 2.877292 110 V 1.144936 2.503253 111 V 1.147209 2.553916 112 V 1.196597 2.585874 113 V 1.224656 2.451396 114 V 1.231755 2.877056 115 V 1.245491 2.478220 116 V 1.297416 2.511394 117 V 1.344888 2.607496 118 V 1.374637 3.124207 119 V 1.431252 2.578123 120 V 1.440107 2.656685 121 V 1.463587 2.576146 122 V 1.476321 2.705500 123 V 1.480432 2.654408 124 V 1.543886 2.793756 125 V 1.580750 2.915849 126 V 1.633082 2.802580 127 V 1.652823 2.866680 128 V 1.657425 2.802526 129 V 1.710518 2.860735 130 V 1.726724 2.975188 131 V 1.756304 2.871168 132 V 1.763781 3.101074 133 V 1.787080 3.000111 134 V 1.854157 3.079456 135 V 1.867190 3.244086 136 V 1.890511 3.359367 137 V 1.904235 3.244828 138 V 1.937030 3.850727 139 V 1.971091 3.351408 140 V 1.985204 3.390079 141 V 1.994301 3.626896 142 V 2.017000 3.348431 143 V 2.027821 3.710611 144 V 2.029061 3.573585 145 V 2.070527 3.515236 146 V 2.094922 3.415732 147 V 2.120242 3.509921 148 V 2.152108 3.660090 149 V 2.172374 3.668647 150 V 2.198743 3.524776 151 V 2.241597 3.550225 152 V 2.248875 3.642921 153 V 2.288157 3.666988 154 V 2.297453 3.636181 155 V 2.319305 3.622377 156 V 2.328094 3.671544 157 V 2.367134 3.732974 158 V 2.407000 3.698376 159 V 2.410558 3.830590 160 V 2.447951 3.862744 161 V 2.458519 3.838695 162 V 2.462208 3.861124 163 V 2.515024 3.921341 164 V 2.548401 4.010316 165 V 2.594701 4.321079 166 V 2.632902 4.380359 167 V 2.658537 4.255592 168 V 2.685526 4.264803 169 V 2.695446 4.394482 170 V 2.700881 4.328778 171 V 2.735170 4.248740 172 V 2.755515 4.280747 173 V 2.839760 4.447445 174 V 2.853373 4.627033 175 V 2.869585 4.634592 176 V 2.939313 4.756074 177 V 3.125334 4.954470 178 V 3.133008 4.821314 179 V 4.016000 10.859656 180 V 4.118480 10.602748 181 V 4.151370 10.153206 182 V 4.247215 10.260343 183 V 4.287169 10.375045 184 V 4.389987 10.568907 185 V 4.421291 10.507615 186 V 4.464731 10.424712 187 V 4.521896 10.546729 188 V 4.645699 10.712779 189 V 4.892639 11.636337 Total kinetic energy from orbitals= 4.957890896163D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.804 -0.001 173.595 16.427 0.005 165.688 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 0.011009686 0.001657935 -0.018250646 2 1 -0.001646375 -0.000150558 0.003608554 3 6 -0.004977884 0.015239937 0.013690999 4 1 0.001479942 -0.000387880 -0.000141514 5 6 -0.004973053 -0.015243272 0.013691816 6 1 0.001479043 0.000388057 -0.000142247 7 6 0.011014973 -0.001658124 -0.018256572 8 1 -0.001651409 0.000157806 0.003613308 9 6 -0.014049531 -0.008923842 -0.000098565 10 1 0.005672132 0.002517233 -0.003753177 11 1 0.000765035 -0.000224277 0.004952716 12 6 -0.014046772 0.008921990 -0.000104713 13 1 0.005671384 -0.002516772 -0.003751444 14 1 0.000763014 0.000224238 0.004954097 15 6 0.004293971 0.014618756 0.020482689 16 1 0.000366772 -0.003914153 -0.011771662 17 6 0.004299732 -0.014623286 0.020477120 18 1 0.000362790 0.003916608 -0.011766727 19 8 0.003990881 0.018077377 -0.000472778 20 8 0.003991235 -0.018076128 -0.000472627 21 6 -0.022878058 -0.000002555 -0.021293143 22 1 0.008497700 0.000000188 -0.002826663 23 1 0.000564790 0.000000722 0.007631179 ------------------------------------------------------------------- Cartesian Forces: Max 0.022878058 RMS 0.009295389 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480209 RMS 0.003590788 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 --- -0.04160 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25504 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30414 0.31514 0.31910 Eigenvalues --- 0.32176 0.32741 0.33970 0.35271 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41544 0.41728 0.43884 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 -0.55193 -0.55179 0.18634 -0.18633 -0.14236 D72 R18 D4 D30 D3 1 0.14233 0.13194 -0.12185 0.12184 -0.12041 RFO step: Lambda0=4.214404201D-03 Lambda=-1.19708539D-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)= 0.03930658 RMS(Int)= 0.00049646 Iteration 2 RMS(Cart)= 0.00048858 RMS(Int)= 0.00016078 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R2 2.62362 0.01190 0.00000 -0.00453 -0.00467 2.61895 R3 2.85369 0.00361 0.00000 0.00563 0.00559 2.85928 R4 4.04766 0.00084 0.00000 0.18364 0.18376 4.23143 R5 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R6 2.66063 -0.01156 0.00000 0.00280 0.00251 2.66315 R7 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R8 2.62359 0.01190 0.00000 -0.00452 -0.00466 2.61893 R9 2.05832 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R10 2.85367 0.00361 0.00000 0.00564 0.00560 2.85926 R11 4.04817 0.00084 0.00000 0.18355 0.18367 4.23185 R12 2.10003 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R13 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07929 R14 2.91502 0.00339 0.00000 0.01878 0.01867 2.93368 R15 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R16 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R17 2.02811 0.00530 0.00000 0.00887 0.00887 2.03698 R18 2.64440 0.00246 0.00000 -0.02294 -0.02278 2.62162 R19 2.66723 -0.00893 0.00000 -0.03076 -0.03084 2.63639 R20 2.02813 0.00529 0.00000 0.00886 0.00886 2.03699 R21 2.66729 -0.00893 0.00000 -0.03078 -0.03086 2.63643 R22 2.74589 -0.01548 0.00000 -0.04369 -0.04349 2.70240 R23 2.74591 -0.01548 0.00000 -0.04370 -0.04349 2.70242 R24 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07270 R25 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 A1 2.09654 -0.00076 0.00000 -0.00753 -0.00767 2.08886 A2 2.01602 -0.00078 0.00000 0.00429 0.00427 2.02029 A3 1.71233 0.00001 0.00000 0.00306 0.00324 1.71557 A4 2.09447 0.00006 0.00000 0.00586 0.00601 2.10048 A5 1.70231 0.00252 0.00000 0.00320 0.00321 1.70552 A6 1.66233 0.00102 0.00000 -0.01265 -0.01281 1.64951 A7 2.10991 -0.00011 0.00000 -0.00750 -0.00759 2.10232 A8 2.06024 -0.00030 0.00000 0.00495 0.00480 2.06504 A9 2.09696 0.00015 0.00000 -0.00216 -0.00228 2.09469 A10 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09468 A11 2.06026 -0.00030 0.00000 0.00496 0.00480 2.06506 A12 2.10991 -0.00011 0.00000 -0.00751 -0.00759 2.10232 A13 2.09658 -0.00076 0.00000 -0.00755 -0.00769 2.08889 A14 2.09452 0.00006 0.00000 0.00584 0.00599 2.10052 A15 1.70222 0.00252 0.00000 0.00321 0.00323 1.70544 A16 2.01605 -0.00078 0.00000 0.00428 0.00427 2.02031 A17 1.71220 0.00002 0.00000 0.00312 0.00331 1.71551 A18 1.66223 0.00102 0.00000 -0.01263 -0.01280 1.64943 A19 1.87872 0.00169 0.00000 0.00320 0.00325 1.88197 A20 1.93895 -0.00149 0.00000 -0.00834 -0.00827 1.93068 A21 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A22 1.83856 -0.00054 0.00000 -0.00058 -0.00060 1.83795 A23 1.90604 0.00023 0.00000 -0.00330 -0.00316 1.90288 A24 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A25 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96838 A26 1.87875 0.00169 0.00000 0.00319 0.00325 1.88200 A27 1.93893 -0.00148 0.00000 -0.00834 -0.00827 1.93067 A28 1.90604 0.00023 0.00000 -0.00330 -0.00316 1.90288 A29 1.92713 0.00171 0.00000 0.00918 0.00917 1.93630 A30 1.83855 -0.00054 0.00000 -0.00058 -0.00061 1.83794 A31 1.53303 0.00226 0.00000 0.00135 0.00052 1.53355 A32 1.88248 -0.00061 0.00000 -0.00884 -0.00862 1.87386 A33 1.77884 0.00558 0.00000 0.01674 0.01665 1.79549 A34 2.29958 -0.00319 0.00000 -0.03814 -0.03822 2.26136 A35 1.94737 0.00302 0.00000 0.03834 0.03847 1.98584 A36 1.90622 -0.00306 0.00000 -0.00137 -0.00145 1.90478 A37 1.88261 -0.00061 0.00000 -0.00886 -0.00864 1.87396 A38 1.53324 0.00226 0.00000 0.00130 0.00047 1.53370 A39 1.77887 0.00558 0.00000 0.01672 0.01664 1.79551 A40 2.29949 -0.00319 0.00000 -0.03812 -0.03820 2.26129 A41 1.90617 -0.00306 0.00000 -0.00136 -0.00144 1.90474 A42 1.94730 0.00302 0.00000 0.03836 0.03849 1.98579 A43 1.86978 0.00120 0.00000 -0.00281 -0.00282 1.86696 A44 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86695 A45 1.85873 0.00363 0.00000 0.01216 0.01206 1.87079 A46 1.89742 0.00171 0.00000 0.01534 0.01504 1.91246 A47 1.88611 0.00076 0.00000 0.01880 0.01840 1.90452 A48 1.89740 0.00171 0.00000 0.01534 0.01504 1.91244 A49 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A50 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 D1 0.00052 0.00214 0.00000 0.03806 0.03806 0.03858 D2 2.95072 0.00061 0.00000 0.01013 0.01008 2.96080 D3 2.71457 -0.00202 0.00000 0.04606 0.04607 2.76064 D4 -0.61841 -0.00355 0.00000 0.01813 0.01810 -0.60032 D5 -1.81393 0.00074 0.00000 0.03451 0.03435 -1.77958 D6 1.13627 -0.00079 0.00000 0.00658 0.00638 1.14265 D7 1.21744 -0.00147 0.00000 -0.01187 -0.01184 1.20560 D8 -0.78708 -0.00100 0.00000 -0.00860 -0.00860 -0.79568 D9 -2.96176 -0.00097 0.00000 -0.01403 -0.01391 -2.97567 D10 -1.51550 0.00251 0.00000 -0.01670 -0.01671 -1.53220 D11 2.76317 0.00298 0.00000 -0.01343 -0.01346 2.74971 D12 0.58849 0.00301 0.00000 -0.01885 -0.01877 0.56972 D13 2.99036 -0.00109 0.00000 -0.01401 -0.01390 2.97646 D14 0.98584 -0.00062 0.00000 -0.01074 -0.01065 0.97519 D15 -1.18884 -0.00059 0.00000 -0.01617 -0.01596 -1.20480 D16 -3.12894 0.00079 0.00000 0.01006 0.01005 -3.11889 D17 0.82470 0.00347 0.00000 0.05298 0.05302 0.87772 D18 -1.12307 -0.00034 0.00000 0.01274 0.01260 -1.11047 D19 -0.99932 0.00063 0.00000 0.00379 0.00368 -0.99565 D20 2.95432 0.00331 0.00000 0.04670 0.04665 3.00097 D21 1.00655 -0.00050 0.00000 0.00647 0.00623 1.01277 D22 1.11678 0.00138 0.00000 0.00774 0.00774 1.12452 D23 -1.21276 0.00406 0.00000 0.05065 0.05072 -1.16204 D24 3.12265 0.00025 0.00000 0.01042 0.01030 3.13294 D25 -2.95164 0.00154 0.00000 0.02831 0.02844 -2.92320 D26 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00005 D27 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D28 2.95174 -0.00155 0.00000 -0.02834 -0.02847 2.92327 D29 -2.95051 -0.00061 0.00000 -0.01021 -0.01016 -2.96067 D30 0.61827 0.00355 0.00000 -0.01811 -0.01808 0.60019 D31 -1.13625 0.00079 0.00000 -0.00658 -0.00638 -1.14263 D32 -0.00028 -0.00214 0.00000 -0.03813 -0.03813 -0.03841 D33 -2.71468 0.00202 0.00000 -0.04603 -0.04605 -2.76073 D34 1.81398 -0.00074 0.00000 -0.03451 -0.03435 1.77963 D35 -0.58830 -0.00301 0.00000 0.01884 0.01876 -0.56954 D36 1.51570 -0.00251 0.00000 0.01668 0.01668 1.53239 D37 -2.76297 -0.00298 0.00000 0.01340 0.01344 -2.74953 D38 2.96161 0.00097 0.00000 0.01410 0.01398 2.97559 D39 -1.21757 0.00147 0.00000 0.01194 0.01191 -1.20566 D40 0.78694 0.00100 0.00000 0.00867 0.00867 0.79561 D41 1.18887 0.00059 0.00000 0.01617 0.01597 1.20484 D42 -2.99031 0.00109 0.00000 0.01401 0.01389 -2.97642 D43 -0.98580 0.00062 0.00000 0.01073 0.01065 -0.97515 D44 -2.95432 -0.00331 0.00000 -0.04670 -0.04665 -3.00097 D45 0.99934 -0.00063 0.00000 -0.00379 -0.00368 0.99565 D46 -1.00653 0.00050 0.00000 -0.00647 -0.00624 -1.01276 D47 -0.82472 -0.00347 0.00000 -0.05297 -0.05301 -0.87773 D48 3.12894 -0.00079 0.00000 -0.01006 -0.01005 3.11889 D49 1.12308 0.00034 0.00000 -0.01274 -0.01260 1.11048 D50 1.21274 -0.00406 0.00000 -0.05064 -0.05071 1.16203 D51 -1.11679 -0.00138 0.00000 -0.00773 -0.00774 -1.12453 D52 -3.12265 -0.00025 0.00000 -0.01041 -0.01029 -3.13294 D53 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D54 -2.08842 -0.00132 0.00000 -0.00155 -0.00159 -2.09001 D55 2.18100 -0.00176 0.00000 -0.00411 -0.00419 2.17682 D56 2.08818 0.00132 0.00000 0.00158 0.00162 2.08980 D57 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D58 -2.01390 -0.00044 0.00000 -0.00254 -0.00257 -2.01647 D59 -2.18123 0.00176 0.00000 0.00414 0.00421 -2.17702 D60 2.01364 0.00044 0.00000 0.00258 0.00261 2.01625 D61 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D62 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D63 1.80782 0.00091 0.00000 -0.02780 -0.02747 1.78035 D64 -1.92005 -0.00473 0.00000 -0.01441 -0.01436 -1.93441 D65 -1.80746 -0.00091 0.00000 0.02770 0.02737 -1.78009 D66 0.00037 0.00000 0.00000 -0.00010 -0.00010 0.00027 D67 2.55568 -0.00564 0.00000 0.01328 0.01300 2.56868 D68 1.91997 0.00473 0.00000 0.01443 0.01438 1.93435 D69 -2.55539 0.00564 0.00000 -0.01336 -0.01308 -2.56848 D70 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D71 1.89188 0.00059 0.00000 0.01091 0.01099 1.90288 D72 -2.77851 0.00602 0.00000 0.02791 0.02801 -2.75050 D73 -0.09645 -0.00019 0.00000 0.01345 0.01335 -0.08309 D74 -1.89190 -0.00059 0.00000 -0.01092 -0.01100 -1.90290 D75 0.09657 0.00019 0.00000 -0.01348 -0.01339 0.08318 D76 2.77827 -0.00602 0.00000 -0.02787 -0.02795 2.75032 D77 -0.15269 -0.00084 0.00000 0.02008 0.02009 -0.13260 D78 1.88893 0.00396 0.00000 0.05224 0.05246 1.94138 D79 -2.17554 -0.00393 0.00000 -0.01703 -0.01730 -2.19284 D80 0.15264 0.00084 0.00000 -0.02007 -0.02008 0.13256 D81 -1.88899 -0.00396 0.00000 -0.05222 -0.05244 -1.94143 D82 2.17549 0.00393 0.00000 0.01704 0.01731 2.19280 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190927 0.001800 NO RMS Displacement 0.039262 0.001200 NO Predicted change in Energy=-4.006939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032163 -1.362056 0.324879 2 1 0 -0.880513 -2.437001 0.240925 3 6 0 -0.656695 -0.704588 1.485674 4 1 0 -0.179841 -1.248336 2.297207 5 6 0 -0.656761 0.704688 1.485637 6 1 0 -0.179943 1.248520 2.297136 7 6 0 -1.032344 1.362077 0.324847 8 1 0 -0.880691 2.437009 0.240772 9 6 0 -2.098432 -0.776286 -0.574734 10 1 0 -3.076784 -1.135587 -0.216613 11 1 0 -2.001255 -1.169604 -1.597742 12 6 0 -2.098486 0.776153 -0.574807 13 1 0 -3.076907 1.135419 -0.216837 14 1 0 -2.001225 1.169384 -1.597841 15 6 0 0.672452 0.693619 -0.964235 16 1 0 0.319919 1.380177 -1.716751 17 6 0 0.672426 -0.693683 -0.964137 18 1 0 0.320044 -1.380280 -1.716698 19 8 0 1.789338 -1.150938 -0.264256 20 8 0 1.789310 1.150973 -0.264373 21 6 0 2.441740 0.000048 0.278551 22 1 0 2.338636 0.000113 1.370522 23 1 0 3.493579 0.000046 -0.037783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088831 0.000000 3 C 1.385888 2.144936 0.000000 4 H 2.151618 2.476320 1.087031 0.000000 5 C 2.399941 3.386678 1.409276 2.168040 0.000000 6 H 3.381003 4.278068 2.168039 2.496855 1.087032 7 C 2.724133 3.803037 2.399945 3.381008 1.385878 8 H 3.803014 4.874010 3.386678 4.278070 2.144941 9 C 1.513063 2.215086 2.515756 3.485953 2.918361 10 H 2.127200 2.593575 2.990046 3.837223 3.484363 11 H 2.161631 2.498611 3.395811 4.300508 3.850696 12 C 2.553119 3.531747 2.918380 4.003525 2.515772 13 H 3.272891 4.218516 3.484480 4.516159 2.990160 14 H 3.323270 4.200366 3.850662 4.932971 3.395786 15 C 2.965354 3.696606 3.118280 3.890320 2.787257 16 H 3.676441 4.454703 3.944052 4.823970 3.415476 17 C 2.239175 2.627347 2.787159 3.416191 3.118264 18 H 2.448842 2.527901 3.415518 4.047063 3.944133 19 O 2.890072 3.006205 3.040487 3.232374 3.533960 20 O 3.824035 4.500760 3.533937 4.024417 3.040553 21 C 3.731685 4.120436 3.399111 3.536399 3.399159 22 H 3.783009 4.192664 3.079265 2.959746 3.079299 23 H 4.740167 5.014933 4.476852 4.528206 4.476902 6 7 8 9 10 6 H 0.000000 7 C 2.151606 0.000000 8 H 2.476326 1.088828 0.000000 9 C 4.003508 2.553113 3.531742 0.000000 10 H 4.516037 3.272803 4.218467 1.102053 0.000000 11 H 4.933008 3.323333 4.200410 1.100312 1.750838 12 C 3.485971 1.513058 2.215093 1.552438 2.177181 13 H 3.837350 2.127212 2.593627 2.177181 2.271006 14 H 4.300486 2.161618 2.498593 2.200415 2.894393 15 C 3.416289 2.239397 2.627490 3.160716 4.238125 16 H 4.047033 2.448890 2.527895 3.435543 4.485206 17 C 3.890320 2.965446 3.696649 2.799305 3.848460 18 H 4.824047 3.676599 4.454789 2.741882 3.721367 19 O 4.024449 3.824157 4.500831 3.918102 4.866380 20 O 3.232460 2.890238 3.006321 4.350309 5.376756 21 C 3.536465 3.731827 4.120529 4.684437 5.655879 22 H 2.959793 3.783106 4.192716 4.906566 5.756352 23 H 4.528277 4.740317 5.015040 5.671120 6.670181 11 12 13 14 15 11 H 0.000000 12 C 2.200413 0.000000 13 H 2.894314 1.102054 0.000000 14 H 2.338988 1.100313 1.750833 0.000000 15 C 3.319885 2.799386 3.848568 2.788612 0.000000 16 H 3.450129 2.741817 3.721299 2.333727 1.077924 17 C 2.788642 3.160688 4.238109 3.319791 1.387303 18 H 2.333873 3.435608 4.485264 3.450102 2.234155 19 O 4.018350 4.350322 5.376804 4.640120 2.267112 20 O 4.640186 3.918139 4.866473 4.018287 1.395117 21 C 4.962738 4.684465 5.655965 4.962674 2.270670 22 H 5.386417 4.906587 5.756452 5.386351 2.950968 23 H 5.830502 5.671149 6.670263 5.830438 3.049281 16 17 18 19 20 16 H 0.000000 17 C 2.234186 0.000000 18 H 2.760457 1.077931 0.000000 19 O 3.267335 1.395138 2.078704 0.000000 20 O 2.078712 2.267125 3.267297 2.301912 0.000000 21 C 3.223060 2.270685 3.223029 1.430048 1.430057 22 H 3.938407 2.950974 3.938416 2.073438 2.073432 23 H 3.846533 3.049311 3.846476 2.068935 2.068940 21 22 23 21 C 0.000000 22 H 1.096828 0.000000 23 H 1.098377 1.821322 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042212 1.362056 0.294463 2 1 0 0.888216 2.437001 0.214887 3 6 0 0.700248 0.704604 1.465575 4 1 0 0.246909 1.248363 2.290466 5 6 0 0.700308 -0.704672 1.465553 6 1 0 0.247000 -1.248492 2.290423 7 6 0 1.042384 -1.362077 0.294460 8 1 0 0.888375 -2.437009 0.214790 9 6 0 2.082193 0.776271 -0.635407 10 1 0 3.070431 1.135573 -0.305547 11 1 0 1.955665 1.169576 -1.655205 12 6 0 2.082239 -0.776168 -0.635462 13 1 0 3.070540 -1.135433 -0.305746 14 1 0 1.955625 -1.169411 -1.655274 15 6 0 -0.698743 -0.693629 -0.945118 16 1 0 -0.367978 -1.380198 -1.707443 17 6 0 -0.698710 0.693673 -0.945038 18 1 0 -0.368093 1.380259 -1.707421 19 8 0 -1.795051 1.150941 -0.213361 20 8 0 -1.795033 -1.150971 -0.213451 21 6 0 -2.431592 -0.000036 0.347980 22 1 0 -2.297158 -0.000088 1.436538 23 1 0 -3.492085 -0.000034 0.061997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376359 1.0404425 0.9659721 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 653.9156042432 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000006 -0.013855 0.000002 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=164757679. 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) = -500.489121451 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 0.004613107 0.000730451 -0.006800447 2 1 -0.000903699 -0.000170704 0.001925857 3 6 -0.002930902 0.004703015 0.004932019 4 1 0.000908824 -0.000056731 -0.000293075 5 6 -0.002929848 -0.004703616 0.004932183 6 1 0.000908407 0.000056807 -0.000293166 7 6 0.004618145 -0.000731206 -0.006804686 8 1 -0.000907127 0.000173098 0.001928731 9 6 -0.004722964 -0.002880956 0.000220338 10 1 0.001479641 0.000607103 -0.001112554 11 1 0.000432893 -0.000035793 0.001383122 12 6 -0.004721918 0.002880573 0.000218630 13 1 0.001479618 -0.000606845 -0.001111764 14 1 0.000431925 0.000035644 0.001383377 15 6 0.000434062 0.006634176 0.006956297 16 1 0.000162853 -0.002435616 -0.004637607 17 6 0.000440793 -0.006635431 0.006951957 18 1 0.000158952 0.002436215 -0.004634999 19 8 0.001789470 0.004430479 -0.000189204 20 8 0.001789352 -0.004430200 -0.000189597 21 6 -0.005962894 -0.000000684 -0.006585221 22 1 0.002964670 -0.000000019 -0.000671001 23 1 0.000466640 0.000000240 0.002490809 ------------------------------------------------------------------- Cartesian Forces: Max 0.006956297 RMS 0.003209379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003886828 RMS 0.001174731 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19101 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39129 Eigenvalues --- 0.41542 0.41744 0.43864 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D76 1 -0.55908 -0.55896 -0.17959 0.17959 -0.14575 D72 R18 D4 D30 D3 1 0.14573 0.12719 -0.11963 0.11962 -0.11606 RFO step: Lambda0=5.905396567D-04 Lambda=-2.36969318D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505168 RMS(Int)= 0.00048803 Iteration 2 RMS(Cart)= 0.00053728 RMS(Int)= 0.00009791 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R2 2.61895 0.00389 0.00000 -0.00451 -0.00456 2.61439 R3 2.85928 0.00122 0.00000 0.00296 0.00296 2.86223 R4 4.23143 0.00085 0.00000 0.11085 0.11088 4.34231 R5 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.66315 -0.00349 0.00000 0.00358 0.00348 2.66662 R7 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R8 2.61893 0.00389 0.00000 -0.00449 -0.00453 2.61440 R9 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R10 2.85926 0.00122 0.00000 0.00298 0.00297 2.86224 R11 4.23185 0.00085 0.00000 0.11039 0.11042 4.34227 R12 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R13 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R14 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R15 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R16 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R17 2.03698 0.00163 0.00000 0.00460 0.00460 2.04158 R18 2.62162 0.00190 0.00000 -0.00997 -0.00990 2.61172 R19 2.63639 -0.00146 0.00000 -0.01136 -0.01137 2.62502 R20 2.03699 0.00163 0.00000 0.00459 0.00459 2.04158 R21 2.63643 -0.00146 0.00000 -0.01141 -0.01142 2.62500 R22 2.70240 -0.00359 0.00000 -0.01187 -0.01183 2.69057 R23 2.70242 -0.00359 0.00000 -0.01190 -0.01186 2.69056 R24 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R25 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 A1 2.08886 -0.00032 0.00000 -0.00968 -0.00978 2.07908 A2 2.02029 -0.00020 0.00000 0.00408 0.00411 2.02441 A3 1.71557 0.00006 0.00000 0.01320 0.01329 1.72886 A4 2.10048 -0.00011 0.00000 0.00312 0.00318 2.10366 A5 1.70552 0.00112 0.00000 0.00238 0.00241 1.70793 A6 1.64951 0.00032 0.00000 -0.00914 -0.00922 1.64029 A7 2.10232 -0.00008 0.00000 -0.00573 -0.00589 2.09643 A8 2.06504 -0.00011 0.00000 0.00318 0.00312 2.06816 A9 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A10 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A11 2.06506 -0.00011 0.00000 0.00316 0.00310 2.06816 A12 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A13 2.08889 -0.00032 0.00000 -0.00971 -0.00981 2.07908 A14 2.10052 -0.00011 0.00000 0.00308 0.00314 2.10366 A15 1.70544 0.00112 0.00000 0.00247 0.00250 1.70794 A16 2.02031 -0.00020 0.00000 0.00405 0.00409 2.02440 A17 1.71551 0.00007 0.00000 0.01327 0.01336 1.72887 A18 1.64943 0.00032 0.00000 -0.00906 -0.00915 1.64028 A19 1.88197 0.00060 0.00000 0.00302 0.00304 1.88501 A20 1.93068 -0.00058 0.00000 -0.00580 -0.00577 1.92491 A21 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96857 A22 1.83795 -0.00014 0.00000 0.00029 0.00028 1.83823 A23 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A24 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A25 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A26 1.88200 0.00060 0.00000 0.00300 0.00303 1.88502 A27 1.93067 -0.00058 0.00000 -0.00580 -0.00577 1.92490 A28 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A29 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A30 1.83794 -0.00014 0.00000 0.00029 0.00028 1.83823 A31 1.53355 0.00095 0.00000 0.01036 0.01000 1.54356 A32 1.87386 -0.00034 0.00000 -0.00516 -0.00509 1.86877 A33 1.79549 0.00236 0.00000 0.01207 0.01207 1.80756 A34 2.26136 -0.00151 0.00000 -0.03795 -0.03791 2.22344 A35 1.98584 0.00117 0.00000 0.02799 0.02792 2.01376 A36 1.90478 -0.00104 0.00000 0.00226 0.00213 1.90690 A37 1.87396 -0.00034 0.00000 -0.00528 -0.00521 1.86876 A38 1.53370 0.00095 0.00000 0.01019 0.00983 1.54353 A39 1.79551 0.00236 0.00000 0.01203 0.01203 1.80754 A40 2.26129 -0.00151 0.00000 -0.03786 -0.03783 2.22346 A41 1.90474 -0.00104 0.00000 0.00230 0.00217 1.90691 A42 1.98579 0.00117 0.00000 0.02804 0.02798 2.01377 A43 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86419 A44 1.86695 0.00056 0.00000 -0.00231 -0.00276 1.86419 A45 1.87079 0.00096 0.00000 0.00814 0.00775 1.87855 A46 1.91246 0.00062 0.00000 0.00441 0.00445 1.91691 A47 1.90452 0.00032 0.00000 0.00996 0.00991 1.91443 A48 1.91244 0.00062 0.00000 0.00444 0.00448 1.91692 A49 1.90451 0.00032 0.00000 0.00997 0.00991 1.91442 A50 1.95708 -0.00267 0.00000 -0.03496 -0.03495 1.92212 D1 0.03858 0.00112 0.00000 0.04825 0.04820 0.08678 D2 2.96080 0.00040 0.00000 0.01781 0.01775 2.97855 D3 2.76064 -0.00062 0.00000 0.04246 0.04248 2.80312 D4 -0.60032 -0.00134 0.00000 0.01203 0.01202 -0.58830 D5 -1.77958 0.00043 0.00000 0.03387 0.03381 -1.74577 D6 1.14265 -0.00029 0.00000 0.00343 0.00335 1.14600 D7 1.20560 -0.00072 0.00000 -0.02400 -0.02401 1.18159 D8 -0.79568 -0.00059 0.00000 -0.02298 -0.02300 -0.81867 D9 -2.97567 -0.00053 0.00000 -0.02102 -0.02101 -2.99668 D10 -1.53220 0.00098 0.00000 -0.01526 -0.01525 -1.54746 D11 2.74971 0.00111 0.00000 -0.01424 -0.01424 2.73547 D12 0.56972 0.00117 0.00000 -0.01228 -0.01226 0.55746 D13 2.97646 -0.00052 0.00000 -0.01307 -0.01304 2.96342 D14 0.97519 -0.00039 0.00000 -0.01205 -0.01203 0.96316 D15 -1.20480 -0.00033 0.00000 -0.01010 -0.01004 -1.21485 D16 -3.11889 0.00030 0.00000 0.00891 0.00889 -3.11000 D17 0.87772 0.00164 0.00000 0.04676 0.04677 0.92449 D18 -1.11047 0.00007 0.00000 0.01484 0.01468 -1.09580 D19 -0.99565 0.00027 0.00000 0.00273 0.00270 -0.99295 D20 3.00097 0.00161 0.00000 0.04057 0.04057 3.04154 D21 1.01277 0.00004 0.00000 0.00865 0.00848 1.02125 D22 1.12452 0.00043 0.00000 0.00445 0.00447 1.12899 D23 -1.16204 0.00176 0.00000 0.04230 0.04234 -1.11970 D24 3.13294 0.00020 0.00000 0.01038 0.01025 -3.13999 D25 -2.92320 0.00073 0.00000 0.03059 0.03065 -2.89255 D26 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D27 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D28 2.92327 -0.00073 0.00000 -0.03068 -0.03074 2.89253 D29 -2.96067 -0.00040 0.00000 -0.01795 -0.01788 -2.97855 D30 0.60019 0.00134 0.00000 -0.01190 -0.01189 0.58830 D31 -1.14263 0.00029 0.00000 -0.00344 -0.00336 -1.14599 D32 -0.03841 -0.00112 0.00000 -0.04843 -0.04838 -0.08679 D33 -2.76073 0.00062 0.00000 -0.04238 -0.04239 -2.80312 D34 1.77963 -0.00043 0.00000 -0.03392 -0.03386 1.74577 D35 -0.56954 -0.00117 0.00000 0.01215 0.01213 -0.55741 D36 1.53239 -0.00098 0.00000 0.01513 0.01512 1.54751 D37 -2.74953 -0.00111 0.00000 0.01411 0.01411 -2.73541 D38 2.97559 0.00053 0.00000 0.02115 0.02114 2.99674 D39 -1.20566 0.00072 0.00000 0.02412 0.02414 -1.18153 D40 0.79561 0.00059 0.00000 0.02311 0.02313 0.81874 D41 1.20484 0.00033 0.00000 0.01011 0.01006 1.21490 D42 -2.97642 0.00052 0.00000 0.01309 0.01305 -2.96337 D43 -0.97515 0.00039 0.00000 0.01207 0.01204 -0.96310 D44 -3.00097 -0.00161 0.00000 -0.04058 -0.04057 -3.04154 D45 0.99565 -0.00027 0.00000 -0.00273 -0.00270 0.99295 D46 -1.01276 -0.00004 0.00000 -0.00867 -0.00849 -1.02125 D47 -0.87773 -0.00164 0.00000 -0.04675 -0.04676 -0.92449 D48 3.11889 -0.00031 0.00000 -0.00891 -0.00889 3.11001 D49 1.11048 -0.00007 0.00000 -0.01484 -0.01468 1.09580 D50 1.16203 -0.00176 0.00000 -0.04229 -0.04233 1.11970 D51 -1.12453 -0.00043 0.00000 -0.00445 -0.00446 -1.12899 D52 -3.13294 -0.00020 0.00000 -0.01038 -0.01025 3.13999 D53 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 D54 -2.09001 -0.00050 0.00000 -0.00431 -0.00432 -2.09433 D55 2.17682 -0.00067 0.00000 -0.00603 -0.00605 2.17076 D56 2.08980 0.00050 0.00000 0.00445 0.00445 2.09425 D57 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00004 D58 -2.01647 -0.00017 0.00000 -0.00165 -0.00166 -2.01814 D59 -2.17702 0.00068 0.00000 0.00616 0.00618 -2.17084 D60 2.01625 0.00017 0.00000 0.00179 0.00180 2.01805 D61 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D62 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D63 1.78035 0.00026 0.00000 -0.00942 -0.00937 1.77099 D64 -1.93441 -0.00208 0.00000 -0.01241 -0.01237 -1.94678 D65 -1.78009 -0.00026 0.00000 0.00911 0.00906 -1.77103 D66 0.00027 0.00000 0.00000 -0.00031 -0.00031 -0.00004 D67 2.56868 -0.00234 0.00000 -0.00330 -0.00331 2.56538 D68 1.93435 0.00208 0.00000 0.01249 0.01245 1.94680 D69 -2.56848 0.00234 0.00000 0.00307 0.00308 -2.56540 D70 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D71 1.90288 0.00032 0.00000 0.03272 0.03269 1.93557 D72 -2.75050 0.00275 0.00000 0.05697 0.05723 -2.69327 D73 -0.08309 -0.00001 0.00000 0.03186 0.03175 -0.05134 D74 -1.90290 -0.00032 0.00000 -0.03271 -0.03268 -1.93558 D75 0.08318 0.00001 0.00000 -0.03198 -0.03187 0.05131 D76 2.75032 -0.00275 0.00000 -0.05677 -0.05703 2.69329 D77 -0.13260 -0.00015 0.00000 0.05047 0.05047 -0.08213 D78 1.94138 0.00147 0.00000 0.06289 0.06287 2.00425 D79 -2.19284 -0.00124 0.00000 0.02878 0.02874 -2.16409 D80 0.13256 0.00015 0.00000 -0.05043 -0.05042 0.08214 D81 -1.94143 -0.00147 0.00000 -0.06282 -0.06281 -2.00424 D82 2.19280 0.00124 0.00000 -0.02873 -0.02870 2.16411 Item Value Threshold Converged? Maximum Force 0.003887 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217498 0.001800 NO RMS Displacement 0.035027 0.001200 NO Predicted change in Energy=-9.746076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065579 -1.365645 0.348257 2 1 0 -0.923357 -2.443299 0.285521 3 6 0 -0.705949 -0.705521 1.509679 4 1 0 -0.213298 -1.246169 2.314389 5 6 0 -0.705991 0.705595 1.509630 6 1 0 -0.213379 1.246330 2.314304 7 6 0 -1.065645 1.365617 0.348151 8 1 0 -0.923490 2.443276 0.285346 9 6 0 -2.110390 -0.778999 -0.578196 10 1 0 -3.095512 -1.137879 -0.249647 11 1 0 -1.982175 -1.173416 -1.595165 12 6 0 -2.110413 0.778848 -0.578276 13 1 0 -3.095558 1.137736 -0.249810 14 1 0 -1.982164 1.173165 -1.595281 15 6 0 0.701453 0.691022 -0.956573 16 1 0 0.339119 1.347080 -1.734698 17 6 0 0.701496 -0.691041 -0.956533 18 1 0 0.339175 -1.347180 -1.734595 19 8 0 1.813405 -1.149139 -0.261277 20 8 0 1.813357 1.149218 -0.261360 21 6 0 2.486553 0.000074 0.242061 22 1 0 2.453731 0.000110 1.338779 23 1 0 3.530016 0.000084 -0.105362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088807 0.000000 3 C 1.383474 2.136750 0.000000 4 H 2.146236 2.460408 1.087457 0.000000 5 C 2.401692 3.385443 1.411115 2.167894 0.000000 6 H 3.378461 4.270058 2.167895 2.492499 1.087457 7 C 2.731262 3.812087 2.401695 3.378462 1.383478 8 H 3.812090 4.886575 3.385445 4.270057 2.136753 9 C 1.514628 2.219223 2.517354 3.490594 2.921535 10 H 2.128379 2.590133 2.998695 3.859166 3.493316 11 H 2.157311 2.504133 3.389356 4.291717 3.846957 12 C 2.559101 3.540831 2.921545 4.008397 2.517363 13 H 3.278021 4.222423 3.493369 4.534924 2.998734 14 H 3.326113 4.211568 3.846942 4.926214 3.389352 15 C 3.009130 3.742562 3.164413 3.910072 2.839589 16 H 3.697399 4.476841 3.978859 4.839959 3.468346 17 C 2.297851 2.693186 2.839597 3.441503 3.164423 18 H 2.512358 2.622276 3.468331 4.087749 3.978850 19 O 2.950754 3.076313 3.111305 3.278870 3.594927 20 O 3.870974 4.549160 3.594932 4.059519 3.111322 21 C 3.807113 4.195169 3.506678 3.624481 3.506684 22 H 3.902815 4.299340 3.242021 3.101302 3.242028 23 H 4.815649 5.094648 4.587988 4.628254 4.587996 6 7 8 9 10 6 H 0.000000 7 C 2.146239 0.000000 8 H 2.460408 1.088807 0.000000 9 C 4.008386 2.559099 3.540832 0.000000 10 H 4.534863 3.277989 4.222388 1.098728 0.000000 11 H 4.926232 3.326138 4.211603 1.098286 1.746768 12 C 3.490601 1.514631 2.219222 1.557847 2.179967 13 H 3.859200 2.128388 2.590117 2.179970 2.275615 14 H 4.291714 2.157307 2.504142 2.204960 2.896756 15 C 3.441500 2.297829 2.693176 3.195402 4.273355 16 H 4.087765 2.512363 2.622290 3.443516 4.491891 17 C 3.910087 3.009124 3.742564 2.838587 3.888009 18 H 4.839958 3.697379 4.476833 2.767753 3.747792 19 O 4.059525 3.870959 4.549157 3.953936 4.908943 20 O 3.278893 2.950761 3.076331 4.383400 5.415528 21 C 3.624498 3.807109 4.195177 4.734096 5.718056 22 H 3.101321 3.902815 4.299349 5.011288 5.883215 23 H 4.628274 4.815647 5.094660 5.713556 6.724091 11 12 13 14 15 11 H 0.000000 12 C 2.204959 0.000000 13 H 2.896727 1.098727 0.000000 14 H 2.346582 1.098286 1.746767 0.000000 15 C 3.329534 2.838559 3.887977 2.800396 0.000000 16 H 3.429399 2.767744 3.747763 2.331961 1.080360 17 C 2.800469 3.195385 4.273348 3.329459 1.382063 18 H 2.332016 3.443479 4.491858 3.429309 2.211522 19 O 4.023217 4.383374 5.415519 4.645321 2.259660 20 O 4.645399 3.953933 4.908943 4.023171 1.389098 21 C 4.972124 4.734083 5.718058 4.972063 2.258476 22 H 5.446326 5.011282 5.883232 5.446277 2.969255 23 H 5.829312 5.713542 6.724088 5.829247 3.033599 16 17 18 19 20 16 H 0.000000 17 C 2.211514 0.000000 18 H 2.694260 1.080359 0.000000 19 O 3.252014 1.389092 2.093619 0.000000 20 O 2.093622 2.259658 3.252020 2.298356 0.000000 21 C 3.214572 2.258472 3.214575 1.423786 1.423783 22 H 3.966380 2.969255 3.966379 2.071465 2.071466 23 H 3.827657 3.033591 3.827661 2.071660 2.071657 21 22 23 21 C 0.000000 22 H 1.097209 0.000000 23 H 1.099781 1.801091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079764 1.365634 0.295534 2 1 0 0.934933 2.443289 0.239098 3 6 0 0.771882 0.705580 1.471771 4 1 0 0.315350 1.246283 2.297472 5 6 0 0.771885 -0.705536 1.471795 6 1 0 0.315362 -1.246216 2.297515 7 6 0 1.079753 -1.365628 0.295569 8 1 0 0.934929 -2.443286 0.239174 9 6 0 2.082524 0.778910 -0.676230 10 1 0 3.081234 1.137778 -0.391631 11 1 0 1.909428 1.173279 -1.686548 12 6 0 2.082503 -0.778937 -0.676230 13 1 0 3.081213 -1.137837 -0.391676 14 1 0 1.909349 -1.173303 -1.686540 15 6 0 -0.743351 -0.691049 -0.929688 16 1 0 -0.415835 -1.347158 -1.723055 17 6 0 -0.743355 0.691014 -0.929719 18 1 0 -0.415814 1.347102 -1.723091 19 8 0 -1.823385 1.149179 -0.185947 20 8 0 -1.823403 -1.149177 -0.185912 21 6 0 -2.473623 0.000012 0.346756 22 1 0 -2.392285 0.000031 1.440946 23 1 0 -3.531443 0.000015 0.045865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282035 1.0116602 0.9431965 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 650.1569903142 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000021 -0.008541 0.000010 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=164757679. 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) = -500.490149249 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.000535821 0.000002726 -0.000935088 2 1 -0.000220285 -0.000046382 0.000260984 3 6 -0.000393104 0.000459435 0.000595352 4 1 -0.000031320 0.000000597 0.000052811 5 6 -0.000393976 -0.000457991 0.000592520 6 1 -0.000031164 -0.000000527 0.000052899 7 6 0.000535740 -0.000004189 -0.000932706 8 1 -0.000219919 0.000046202 0.000260752 9 6 -0.000502381 -0.000109393 0.000202595 10 1 -0.000050028 -0.000021831 -0.000075387 11 1 0.000090801 0.000019402 0.000022735 12 6 -0.000500553 0.000109544 0.000202426 13 1 -0.000050070 0.000021834 -0.000074742 14 1 0.000090343 -0.000019535 0.000022644 15 6 -0.000664862 0.001224870 0.000488033 16 1 0.000239481 -0.000254696 -0.000523509 17 6 -0.000668299 -0.001224952 0.000490065 18 1 0.000239809 0.000254979 -0.000524497 19 8 0.000624879 0.000157692 0.000094522 20 8 0.000621988 -0.000157172 0.000094495 21 6 0.000492157 -0.000000479 0.000082348 22 1 0.000191588 -0.000000008 -0.000208488 23 1 0.000063356 -0.000000125 -0.000240765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224952 RMS 0.000400026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850487 RMS 0.000235525 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07199 0.07241 0.07504 Eigenvalues --- 0.07568 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12689 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41537 0.41739 0.43849 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D72 1 -0.56207 -0.56207 -0.17464 0.17459 0.15435 D76 R18 D30 D4 D35 1 -0.15431 0.12449 0.11765 -0.11763 -0.11194 RFO step: Lambda0=7.314531099D-06 Lambda=-1.89285891D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395764 RMS(Int)= 0.00047479 Iteration 2 RMS(Cart)= 0.00056910 RMS(Int)= 0.00011880 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R2 2.61439 0.00051 0.00000 -0.00034 -0.00036 2.61402 R3 2.86223 0.00019 0.00000 0.00065 0.00067 2.86291 R4 4.34231 0.00051 0.00000 0.02102 0.02101 4.36332 R5 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R6 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R7 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R8 2.61440 0.00051 0.00000 -0.00038 -0.00041 2.61399 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R10 2.86224 0.00019 0.00000 0.00062 0.00065 2.86289 R11 4.34227 0.00051 0.00000 0.02162 0.02162 4.36389 R12 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R13 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R14 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R15 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R16 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R17 2.04158 0.00014 0.00000 0.00087 0.00087 2.04246 R18 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R19 2.62502 0.00072 0.00000 0.00071 0.00071 2.62573 R20 2.04158 0.00014 0.00000 0.00089 0.00089 2.04247 R21 2.62500 0.00072 0.00000 0.00078 0.00079 2.62580 R22 2.69057 0.00007 0.00000 -0.00004 -0.00006 2.69051 R23 2.69056 0.00008 0.00000 0.00000 -0.00002 2.69054 R24 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R25 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 A1 2.07908 -0.00001 0.00000 -0.00177 -0.00180 2.07728 A2 2.02441 0.00000 0.00000 -0.00025 -0.00021 2.02419 A3 1.72886 -0.00001 0.00000 0.00568 0.00569 1.73455 A4 2.10366 -0.00013 0.00000 0.00020 0.00019 2.10385 A5 1.70793 0.00034 0.00000 -0.00018 -0.00015 1.70778 A6 1.64029 -0.00002 0.00000 -0.00095 -0.00099 1.63930 A7 2.09643 0.00003 0.00000 0.00036 0.00035 2.09678 A8 2.06816 0.00000 0.00000 0.00063 0.00065 2.06882 A9 2.09117 -0.00003 0.00000 -0.00046 -0.00047 2.09070 A10 2.09117 -0.00003 0.00000 -0.00047 -0.00048 2.09069 A11 2.06816 0.00000 0.00000 0.00067 0.00069 2.06885 A12 2.09643 0.00003 0.00000 0.00034 0.00033 2.09676 A13 2.07908 -0.00001 0.00000 -0.00175 -0.00178 2.07730 A14 2.10366 -0.00013 0.00000 0.00026 0.00025 2.10391 A15 1.70794 0.00034 0.00000 -0.00032 -0.00029 1.70765 A16 2.02440 0.00000 0.00000 -0.00023 -0.00019 2.02421 A17 1.72887 -0.00001 0.00000 0.00568 0.00569 1.73456 A18 1.64028 -0.00002 0.00000 -0.00106 -0.00110 1.63918 A19 1.88501 0.00007 0.00000 0.00082 0.00082 1.88583 A20 1.92491 -0.00007 0.00000 -0.00136 -0.00136 1.92355 A21 1.96857 0.00000 0.00000 0.00043 0.00041 1.96898 A22 1.83823 0.00000 0.00000 -0.00002 -0.00002 1.83820 A23 1.90354 -0.00002 0.00000 0.00128 0.00127 1.90481 A24 1.93807 0.00002 0.00000 -0.00106 -0.00105 1.93702 A25 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A26 1.88502 0.00007 0.00000 0.00082 0.00083 1.88585 A27 1.92490 -0.00007 0.00000 -0.00136 -0.00135 1.92355 A28 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90480 A29 1.93807 0.00002 0.00000 -0.00105 -0.00104 1.93703 A30 1.83823 0.00000 0.00000 -0.00004 -0.00004 1.83819 A31 1.54356 -0.00001 0.00000 0.00352 0.00349 1.54704 A32 1.86877 -0.00012 0.00000 -0.00123 -0.00122 1.86755 A33 1.80756 0.00078 0.00000 0.00152 0.00164 1.80920 A34 2.22344 -0.00006 0.00000 -0.00594 -0.00588 2.21756 A35 2.01376 0.00004 0.00000 0.00361 0.00371 2.01747 A36 1.90690 -0.00029 0.00000 0.00032 0.00011 1.90701 A37 1.86876 -0.00012 0.00000 -0.00108 -0.00107 1.86769 A38 1.54353 -0.00001 0.00000 0.00373 0.00370 1.54723 A39 1.80754 0.00078 0.00000 0.00154 0.00166 1.80920 A40 2.22346 -0.00006 0.00000 -0.00606 -0.00600 2.21746 A41 1.90691 -0.00029 0.00000 0.00027 0.00005 1.90696 A42 2.01377 0.00004 0.00000 0.00355 0.00366 2.01742 A43 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A44 1.86419 0.00037 0.00000 0.00224 0.00142 1.86561 A45 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A46 1.91691 0.00009 0.00000 -0.00178 -0.00162 1.91530 A47 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A48 1.91692 0.00009 0.00000 -0.00182 -0.00166 1.91526 A49 1.91442 -0.00002 0.00000 0.00093 0.00109 1.91551 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 0.08678 0.00014 0.00000 0.00508 0.00507 0.09185 D2 2.97855 0.00011 0.00000 0.00739 0.00737 2.98592 D3 2.80312 -0.00020 0.00000 0.00019 0.00020 2.80332 D4 -0.58830 -0.00023 0.00000 0.00250 0.00250 -0.58580 D5 -1.74577 -0.00005 0.00000 -0.00101 -0.00103 -1.74680 D6 1.14600 -0.00008 0.00000 0.00131 0.00127 1.14727 D7 1.18159 -0.00013 0.00000 -0.00991 -0.00991 1.17168 D8 -0.81867 -0.00014 0.00000 -0.00962 -0.00962 -0.82829 D9 -2.99668 -0.00011 0.00000 -0.00749 -0.00750 -3.00418 D10 -1.54746 0.00020 0.00000 -0.00480 -0.00480 -1.55226 D11 2.73547 0.00020 0.00000 -0.00451 -0.00451 2.73096 D12 0.55746 0.00022 0.00000 -0.00238 -0.00239 0.55507 D13 2.96342 -0.00016 0.00000 -0.00404 -0.00405 2.95937 D14 0.96316 -0.00016 0.00000 -0.00375 -0.00376 0.95940 D15 -1.21485 -0.00014 0.00000 -0.00162 -0.00164 -1.21648 D16 -3.11000 0.00003 0.00000 0.00068 0.00074 -3.10926 D17 0.92449 0.00012 0.00000 0.00599 0.00599 0.93048 D18 -1.09580 0.00001 0.00000 0.00124 0.00111 -1.09468 D19 -0.99295 0.00011 0.00000 0.00025 0.00029 -0.99266 D20 3.04154 0.00020 0.00000 0.00556 0.00554 3.04708 D21 1.02125 0.00009 0.00000 0.00081 0.00067 1.02192 D22 1.12899 0.00003 0.00000 0.00023 0.00026 1.12925 D23 -1.11970 0.00012 0.00000 0.00554 0.00551 -1.11420 D24 -3.13999 0.00001 0.00000 0.00079 0.00063 -3.13936 D25 -2.89255 0.00002 0.00000 -0.00243 -0.00241 -2.89496 D26 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D27 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.89253 -0.00002 0.00000 0.00249 0.00247 2.89500 D29 -2.97855 -0.00011 0.00000 -0.00729 -0.00727 -2.98583 D30 0.58830 0.00023 0.00000 -0.00268 -0.00267 0.58563 D31 -1.14599 0.00008 0.00000 -0.00128 -0.00125 -1.14723 D32 -0.08679 -0.00014 0.00000 -0.00492 -0.00491 -0.09171 D33 -2.80312 0.00020 0.00000 -0.00030 -0.00031 -2.80343 D34 1.74577 0.00005 0.00000 0.00109 0.00111 1.74689 D35 -0.55741 -0.00022 0.00000 0.00267 0.00268 -0.55473 D36 1.54751 -0.00020 0.00000 0.00509 0.00509 1.55259 D37 -2.73541 -0.00020 0.00000 0.00478 0.00478 -2.73063 D38 2.99674 0.00011 0.00000 0.00751 0.00752 3.00426 D39 -1.18153 0.00013 0.00000 0.00993 0.00993 -1.17160 D40 0.81874 0.00014 0.00000 0.00962 0.00962 0.82836 D41 1.21490 0.00014 0.00000 0.00170 0.00171 1.21661 D42 -2.96337 0.00016 0.00000 0.00411 0.00411 -2.95925 D43 -0.96310 0.00016 0.00000 0.00380 0.00381 -0.95929 D44 -3.04154 -0.00020 0.00000 -0.00541 -0.00539 -3.04693 D45 0.99295 -0.00011 0.00000 -0.00012 -0.00016 0.99280 D46 -1.02125 -0.00009 0.00000 -0.00066 -0.00052 -1.02177 D47 -0.92449 -0.00012 0.00000 -0.00585 -0.00585 -0.93034 D48 3.11001 -0.00003 0.00000 -0.00056 -0.00062 3.10939 D49 1.09580 -0.00001 0.00000 -0.00110 -0.00098 1.09482 D50 1.11970 -0.00012 0.00000 -0.00541 -0.00538 1.11432 D51 -1.12899 -0.00003 0.00000 -0.00012 -0.00014 -1.12913 D52 3.13999 -0.00001 0.00000 -0.00065 -0.00050 3.13949 D53 -0.00003 0.00000 0.00000 -0.00016 -0.00016 -0.00020 D54 -2.09433 -0.00007 0.00000 -0.00234 -0.00234 -2.09667 D55 2.17076 -0.00007 0.00000 -0.00245 -0.00244 2.16832 D56 2.09425 0.00007 0.00000 0.00201 0.00201 2.09626 D57 -0.00004 0.00000 0.00000 -0.00017 -0.00017 -0.00021 D58 -2.01814 0.00000 0.00000 -0.00027 -0.00027 -2.01841 D59 -2.17084 0.00007 0.00000 0.00214 0.00213 -2.16871 D60 2.01805 0.00000 0.00000 -0.00004 -0.00004 2.01801 D61 -0.00005 0.00000 0.00000 -0.00015 -0.00015 -0.00019 D62 -0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00008 D63 1.77099 -0.00014 0.00000 0.00119 0.00118 1.77217 D64 -1.94678 -0.00071 0.00000 -0.00145 -0.00150 -1.94828 D65 -1.77103 0.00014 0.00000 -0.00099 -0.00098 -1.77201 D66 -0.00004 0.00000 0.00000 0.00028 0.00028 0.00024 D67 2.56538 -0.00058 0.00000 -0.00236 -0.00240 2.56298 D68 1.94680 0.00071 0.00000 0.00122 0.00126 1.94806 D69 -2.56540 0.00058 0.00000 0.00249 0.00252 -2.56288 D70 0.00002 0.00000 0.00000 -0.00016 -0.00016 -0.00014 D71 1.93557 0.00019 0.00000 0.04154 0.04152 1.97709 D72 -2.69327 0.00058 0.00000 0.04734 0.04739 -2.64588 D73 -0.05134 0.00006 0.00000 0.04207 0.04207 -0.00927 D74 -1.93558 -0.00018 0.00000 -0.04146 -0.04144 -1.97702 D75 0.05131 -0.00006 0.00000 -0.04182 -0.04182 0.00949 D76 2.69329 -0.00058 0.00000 -0.04749 -0.04754 2.64575 D77 -0.08213 0.00009 0.00000 0.06708 0.06707 -0.01505 D78 2.00425 0.00016 0.00000 0.06479 0.06469 2.06895 D79 -2.16409 0.00022 0.00000 0.06453 0.06462 -2.09947 D80 0.08214 -0.00009 0.00000 -0.06718 -0.06717 0.01497 D81 -2.00424 -0.00016 0.00000 -0.06491 -0.06481 -2.06905 D82 2.16411 -0.00022 0.00000 -0.06462 -0.06471 2.09939 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178909 0.001800 NO RMS Displacement 0.023915 0.001200 NO Predicted change in Energy=-9.473608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079117 -1.366508 0.354210 2 1 0 -0.941899 -2.445225 0.297616 3 6 0 -0.729009 -0.705667 1.517902 4 1 0 -0.244609 -1.245849 2.327923 5 6 0 -0.729130 0.705823 1.517857 6 1 0 -0.244822 1.246131 2.327850 7 6 0 -1.079392 1.366563 0.354176 8 1 0 -0.942274 2.445287 0.297491 9 6 0 -2.114480 -0.779196 -0.582950 10 1 0 -3.103214 -1.139425 -0.266743 11 1 0 -1.973478 -1.172575 -1.598660 12 6 0 -2.114528 0.779031 -0.583081 13 1 0 -3.103357 1.139243 -0.267144 14 1 0 -1.973356 1.172257 -1.598828 15 6 0 0.708495 0.691151 -0.941972 16 1 0 0.351983 1.342451 -1.727392 17 6 0 0.708424 -0.691161 -0.941914 18 1 0 0.352005 -1.342407 -1.727430 19 8 0 1.815553 -1.149550 -0.238432 20 8 0 1.815527 1.149531 -0.238402 21 6 0 2.517594 -0.000019 0.222866 22 1 0 2.548406 -0.000014 1.319489 23 1 0 3.540083 -0.000004 -0.185087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088881 0.000000 3 C 1.383281 2.135528 0.000000 4 H 2.146277 2.459037 1.087461 0.000000 5 C 2.402316 3.385759 1.411490 2.167945 0.000000 6 H 3.378933 4.270114 2.167941 2.491980 1.087463 7 C 2.733071 3.814686 2.402326 3.378940 1.383263 8 H 3.814672 4.890512 3.385764 4.270114 2.135523 9 C 1.514985 2.219459 2.517641 3.491040 2.921963 10 H 2.129346 2.587450 3.001658 3.862025 3.496571 11 H 2.156663 2.505925 3.388166 4.290969 3.845707 12 C 2.560064 3.542105 2.922006 4.008825 2.517663 13 H 3.280612 4.223656 3.496801 4.538224 3.001839 14 H 3.325560 4.212669 3.845648 4.924955 3.388125 15 C 3.018212 3.754628 3.173090 3.918238 2.849165 16 H 3.703994 4.485674 3.986887 4.847762 3.479331 17 C 2.308968 2.708641 2.849056 3.450766 3.173106 18 H 2.526246 2.644089 3.479398 4.100141 3.986977 19 O 2.962669 3.093487 3.123545 3.292372 3.605879 20 O 3.880800 4.562125 3.605694 4.070384 3.123556 21 C 3.849789 4.237063 3.565878 3.689596 3.566010 22 H 3.994746 4.382409 3.358387 3.220244 3.358540 23 H 4.847183 5.128379 4.650083 4.710757 4.650203 6 7 8 9 10 6 H 0.000000 7 C 2.146253 0.000000 8 H 2.459018 1.088880 0.000000 9 C 4.008781 2.560057 3.542109 0.000000 10 H 4.537972 3.280452 4.223527 1.098793 0.000000 11 H 4.925025 3.325685 4.212802 1.098315 1.746827 12 C 3.491060 1.514975 2.219459 1.558226 2.181293 13 H 3.862207 2.129353 2.587440 2.181288 2.278668 14 H 4.290931 2.156653 2.505946 2.204562 2.897396 15 C 3.450877 2.309269 2.708930 3.203124 4.282063 16 H 4.100054 2.526330 2.644145 3.448851 4.497953 17 C 3.918308 3.018338 3.754762 2.846997 3.896842 18 H 4.847889 3.704119 4.485765 2.776795 3.756773 19 O 4.070655 3.881071 4.562419 3.962450 4.918858 20 O 3.292418 2.962906 3.093805 4.391316 5.425323 21 C 3.689822 3.850078 4.237425 4.765770 5.755991 22 H 3.220526 3.995032 4.382787 5.095969 5.979564 23 H 4.710966 4.847459 5.128728 5.721845 6.740796 11 12 13 14 15 11 H 0.000000 12 C 2.204554 0.000000 13 H 2.897251 1.098796 0.000000 14 H 2.344832 1.098317 1.746818 0.000000 15 C 3.331320 2.847101 3.896972 2.802721 0.000000 16 H 3.427783 2.776790 3.756726 2.335101 1.080822 17 C 2.802797 3.203011 4.281981 3.331037 1.382312 18 H 2.335229 3.448741 4.497838 3.427445 2.208933 19 O 4.025855 4.391325 5.425409 4.647289 2.260249 20 O 4.647477 3.962500 4.918978 4.025781 1.389476 21 C 4.986238 4.765818 5.756137 4.986124 2.259957 22 H 5.507988 5.096041 5.979777 5.507915 2.996196 23 H 5.811409 5.721880 6.740913 5.811271 3.011389 16 17 18 19 20 16 H 0.000000 17 C 2.208982 0.000000 18 H 2.684858 1.080829 0.000000 19 O 3.251016 1.389512 2.096731 0.000000 20 O 2.096729 2.260256 3.250978 2.299081 0.000000 21 C 3.208676 2.259975 3.208650 1.423755 1.423774 22 H 3.988730 2.996192 3.988723 2.070174 2.070166 23 H 3.787463 3.011442 3.787441 2.073235 2.073250 21 22 23 21 C 0.000000 22 H 1.097056 0.000000 23 H 1.100868 1.801991 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091808 1.366509 0.293839 2 1 0 0.952122 2.445227 0.243651 3 6 0 0.795317 0.705587 1.472287 4 1 0 0.348471 1.245705 2.303655 5 6 0 0.795465 -0.705903 1.472146 6 1 0 0.348732 -1.246274 2.303412 7 6 0 1.092138 -1.366562 0.293616 8 1 0 0.952592 -2.445285 0.243194 9 6 0 2.083225 0.779281 -0.689745 10 1 0 3.085382 1.139513 -0.419079 11 1 0 1.895895 1.172721 -1.697916 12 6 0 2.083299 -0.778945 -0.689978 13 1 0 3.085554 -1.139155 -0.419633 14 1 0 1.895814 -1.172111 -1.698229 15 6 0 -0.753189 -0.691109 -0.919338 16 1 0 -0.432969 -1.342351 -1.720287 17 6 0 -0.753143 0.691203 -0.919194 18 1 0 -0.433048 1.342506 -1.720152 19 8 0 -1.826939 1.149520 -0.165769 20 8 0 -1.826865 -1.149560 -0.165888 21 6 0 -2.507118 -0.000056 0.327089 22 1 0 -2.487728 -0.000131 1.423974 23 1 0 -3.547200 -0.000069 -0.033658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294143 1.0021298 0.9342806 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 648.8478389650 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000057 -0.002195 -0.000021 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490276879 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 -0.000055803 -0.000022273 0.000093798 2 1 0.000003545 0.000012989 -0.000035195 3 6 -0.000114174 -0.000067593 -0.000101542 4 1 0.000005867 -0.000015957 -0.000026778 5 6 -0.000114068 0.000065600 -0.000095983 6 1 0.000005264 0.000015968 -0.000026683 7 6 -0.000050952 0.000024246 0.000087099 8 1 0.000001603 -0.000012495 -0.000033891 9 6 0.000071439 0.000079677 -0.000036334 10 1 0.000041662 0.000015323 0.000016645 11 1 -0.000024858 0.000015273 0.000009639 12 6 0.000067076 -0.000080048 -0.000035868 13 1 0.000042102 -0.000015333 0.000016286 14 1 -0.000024666 -0.000015230 0.000009745 15 6 0.000085943 -0.000198344 -0.000084067 16 1 -0.000047279 0.000072095 0.000103586 17 6 0.000098750 0.000198190 -0.000091723 18 1 -0.000049528 -0.000072706 0.000106011 19 8 -0.000058929 0.000157822 0.000188464 20 8 -0.000050964 -0.000159154 0.000188174 21 6 0.000012821 0.000001821 0.000305956 22 1 0.000162812 -0.000000069 -0.000376476 23 1 -0.000007665 0.000000200 -0.000180863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376476 RMS 0.000099573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371356 RMS 0.000069752 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31514 0.31907 Eigenvalues --- 0.32074 0.32721 0.33949 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39111 Eigenvalues --- 0.41535 0.41724 0.43839 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D72 1 -0.56185 -0.56182 -0.17441 0.17436 0.15275 D76 R18 D30 D4 D35 1 -0.15273 0.12459 0.11762 -0.11761 -0.11190 RFO step: Lambda0=2.233587360D-07 Lambda=-1.56547051D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03944406 RMS(Int)= 0.00176115 Iteration 2 RMS(Cart)= 0.00212370 RMS(Int)= 0.00049915 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R2 2.61402 -0.00015 0.00000 -0.00014 -0.00022 2.61380 R3 2.86291 -0.00005 0.00000 -0.00023 -0.00012 2.86279 R4 4.36332 0.00002 0.00000 -0.00062 -0.00066 4.36265 R5 2.05500 -0.00001 0.00000 -0.00033 -0.00033 2.05467 R6 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R7 2.05501 -0.00001 0.00000 -0.00035 -0.00035 2.05466 R8 2.61399 -0.00015 0.00000 0.00014 0.00006 2.61405 R9 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05778 R10 2.86289 -0.00005 0.00000 -0.00005 0.00007 2.86296 R11 4.36389 0.00002 0.00000 -0.00543 -0.00547 4.35841 R12 2.07642 -0.00004 0.00000 -0.00015 -0.00015 2.07626 R13 2.07552 -0.00002 0.00000 0.00009 0.00009 2.07561 R14 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R15 2.07642 -0.00004 0.00000 -0.00020 -0.00020 2.07623 R16 2.07552 -0.00002 0.00000 0.00007 0.00007 2.07559 R17 2.04246 -0.00002 0.00000 0.00060 0.00060 2.04306 R18 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R19 2.62573 0.00005 0.00000 0.00033 0.00037 2.62610 R20 2.04247 -0.00002 0.00000 0.00050 0.00050 2.04297 R21 2.62580 0.00005 0.00000 -0.00027 -0.00024 2.62555 R22 2.69051 -0.00011 0.00000 -0.00255 -0.00264 2.68787 R23 2.69054 -0.00012 0.00000 -0.00289 -0.00297 2.68758 R24 2.07313 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R25 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 A1 2.07728 0.00002 0.00000 -0.00001 -0.00011 2.07716 A2 2.02419 0.00000 0.00000 -0.00084 -0.00069 2.02350 A3 1.73455 0.00000 0.00000 0.00171 0.00174 1.73629 A4 2.10385 -0.00002 0.00000 0.00098 0.00095 2.10479 A5 1.70778 0.00006 0.00000 -0.00353 -0.00340 1.70438 A6 1.63930 -0.00007 0.00000 0.00166 0.00149 1.64079 A7 2.09678 -0.00003 0.00000 0.00033 0.00028 2.09706 A8 2.06882 0.00001 0.00000 -0.00001 0.00007 2.06889 A9 2.09070 0.00002 0.00000 0.00044 0.00038 2.09108 A10 2.09069 0.00002 0.00000 0.00051 0.00046 2.09115 A11 2.06885 0.00000 0.00000 -0.00032 -0.00023 2.06862 A12 2.09676 -0.00003 0.00000 0.00046 0.00042 2.09718 A13 2.07730 0.00002 0.00000 -0.00017 -0.00027 2.07703 A14 2.10391 -0.00002 0.00000 0.00039 0.00036 2.10427 A15 1.70765 0.00006 0.00000 -0.00241 -0.00229 1.70537 A16 2.02421 0.00000 0.00000 -0.00099 -0.00084 2.02337 A17 1.73456 0.00000 0.00000 0.00167 0.00170 1.73626 A18 1.63918 -0.00007 0.00000 0.00269 0.00252 1.64170 A19 1.88583 -0.00003 0.00000 0.00013 0.00014 1.88598 A20 1.92355 0.00002 0.00000 -0.00022 -0.00021 1.92334 A21 1.96898 0.00002 0.00000 0.00001 -0.00003 1.96894 A22 1.83820 0.00001 0.00000 -0.00017 -0.00018 1.83803 A23 1.90481 0.00000 0.00000 0.00027 0.00025 1.90506 A24 1.93702 -0.00001 0.00000 -0.00002 0.00002 1.93704 A25 1.96898 0.00001 0.00000 0.00001 -0.00004 1.96894 A26 1.88585 -0.00003 0.00000 -0.00006 -0.00005 1.88580 A27 1.92355 0.00002 0.00000 -0.00019 -0.00017 1.92337 A28 1.90480 0.00000 0.00000 0.00035 0.00034 1.90514 A29 1.93703 -0.00001 0.00000 -0.00010 -0.00005 1.93697 A30 1.83819 0.00001 0.00000 -0.00001 -0.00001 1.83817 A31 1.54704 -0.00014 0.00000 -0.00018 -0.00029 1.54676 A32 1.86755 0.00000 0.00000 0.00071 0.00073 1.86828 A33 1.80920 0.00018 0.00000 -0.00675 -0.00622 1.80298 A34 2.21756 0.00009 0.00000 0.00041 0.00065 2.21822 A35 2.01747 -0.00004 0.00000 0.00382 0.00429 2.02177 A36 1.90701 -0.00006 0.00000 -0.00092 -0.00181 1.90520 A37 1.86769 0.00000 0.00000 -0.00052 -0.00049 1.86720 A38 1.54723 -0.00014 0.00000 -0.00182 -0.00193 1.54530 A39 1.80920 0.00017 0.00000 -0.00687 -0.00634 1.80286 A40 2.21746 0.00009 0.00000 0.00129 0.00153 2.21899 A41 1.90696 -0.00005 0.00000 -0.00052 -0.00142 1.90554 A42 2.01742 -0.00004 0.00000 0.00429 0.00476 2.02218 A43 1.86561 0.00011 0.00000 0.00167 -0.00180 1.86382 A44 1.86561 0.00010 0.00000 0.00173 -0.00169 1.86391 A45 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A46 1.91530 0.00006 0.00000 -0.00215 -0.00144 1.91385 A47 1.91551 -0.00001 0.00000 0.00207 0.00270 1.91822 A48 1.91526 0.00006 0.00000 -0.00183 -0.00112 1.91414 A49 1.91551 -0.00001 0.00000 0.00208 0.00272 1.91823 A50 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92163 D1 0.09185 0.00001 0.00000 -0.00185 -0.00186 0.08999 D2 2.98592 0.00000 0.00000 0.00161 0.00155 2.98748 D3 2.80332 0.00002 0.00000 -0.00171 -0.00167 2.80165 D4 -0.58580 0.00000 0.00000 0.00175 0.00174 -0.58405 D5 -1.74680 -0.00003 0.00000 -0.00170 -0.00179 -1.74859 D6 1.14727 -0.00004 0.00000 0.00176 0.00162 1.14889 D7 1.17168 0.00002 0.00000 -0.00250 -0.00250 1.16918 D8 -0.82829 0.00002 0.00000 -0.00225 -0.00226 -0.83055 D9 -3.00418 0.00001 0.00000 -0.00207 -0.00210 -3.00628 D10 -1.55226 0.00001 0.00000 -0.00281 -0.00280 -1.55506 D11 2.73096 0.00001 0.00000 -0.00256 -0.00256 2.72839 D12 0.55507 0.00000 0.00000 -0.00238 -0.00241 0.55266 D13 2.95937 -0.00002 0.00000 0.00013 0.00010 2.95948 D14 0.95940 -0.00002 0.00000 0.00038 0.00034 0.95975 D15 -1.21648 -0.00003 0.00000 0.00056 0.00050 -1.21599 D16 -3.10926 0.00000 0.00000 -0.00156 -0.00134 -3.11060 D17 0.93048 -0.00004 0.00000 -0.00215 -0.00215 0.92833 D18 -1.09468 0.00002 0.00000 -0.00548 -0.00599 -1.10068 D19 -0.99266 0.00003 0.00000 -0.00210 -0.00195 -0.99460 D20 3.04708 -0.00001 0.00000 -0.00269 -0.00276 3.04433 D21 1.02192 0.00005 0.00000 -0.00602 -0.00660 1.01532 D22 1.12925 0.00001 0.00000 -0.00134 -0.00124 1.12801 D23 -1.11420 -0.00003 0.00000 -0.00193 -0.00205 -1.11625 D24 -3.13936 0.00003 0.00000 -0.00526 -0.00590 3.13793 D25 -2.89496 0.00002 0.00000 -0.00343 -0.00338 -2.89834 D26 0.00004 0.00000 0.00000 -0.00041 -0.00041 -0.00037 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.89500 -0.00002 0.00000 0.00302 0.00297 2.89797 D29 -2.98583 0.00000 0.00000 -0.00248 -0.00242 -2.98824 D30 0.58563 0.00000 0.00000 -0.00025 -0.00024 0.58539 D31 -1.14723 0.00004 0.00000 -0.00204 -0.00189 -1.14913 D32 -0.09171 -0.00001 0.00000 0.00056 0.00057 -0.09113 D33 -2.80343 -0.00002 0.00000 0.00279 0.00275 -2.80068 D34 1.74689 0.00003 0.00000 0.00101 0.00110 1.74798 D35 -0.55473 0.00000 0.00000 -0.00062 -0.00059 -0.55532 D36 1.55259 -0.00001 0.00000 -0.00022 -0.00022 1.55237 D37 -2.73063 -0.00001 0.00000 -0.00036 -0.00036 -2.73099 D38 3.00426 -0.00001 0.00000 0.00136 0.00140 3.00566 D39 -1.17160 -0.00002 0.00000 0.00177 0.00177 -1.16983 D40 0.82836 -0.00002 0.00000 0.00163 0.00163 0.82999 D41 1.21661 0.00003 0.00000 -0.00172 -0.00166 1.21495 D42 -2.95925 0.00001 0.00000 -0.00132 -0.00129 -2.96054 D43 -0.95929 0.00002 0.00000 -0.00146 -0.00142 -0.96072 D44 -3.04693 0.00001 0.00000 0.00141 0.00147 -3.04546 D45 0.99280 -0.00003 0.00000 0.00088 0.00073 0.99352 D46 -1.02177 -0.00005 0.00000 0.00469 0.00527 -1.01650 D47 -0.93034 0.00004 0.00000 0.00101 0.00100 -0.92934 D48 3.10939 0.00000 0.00000 0.00048 0.00025 3.10964 D49 1.09482 -0.00002 0.00000 0.00429 0.00479 1.09961 D50 1.11432 0.00003 0.00000 0.00086 0.00097 1.11530 D51 -1.12913 -0.00001 0.00000 0.00033 0.00023 -1.12890 D52 3.13949 -0.00003 0.00000 0.00414 0.00477 -3.13893 D53 -0.00020 0.00000 0.00000 0.00176 0.00175 0.00156 D54 -2.09667 0.00002 0.00000 0.00159 0.00161 -2.09506 D55 2.16832 0.00003 0.00000 0.00144 0.00145 2.16977 D56 2.09626 -0.00002 0.00000 0.00211 0.00209 2.09835 D57 -0.00021 0.00000 0.00000 0.00194 0.00194 0.00173 D58 -2.01841 0.00000 0.00000 0.00180 0.00179 -2.01662 D59 -2.16871 -0.00003 0.00000 0.00205 0.00204 -2.16666 D60 2.01801 0.00000 0.00000 0.00189 0.00189 2.01990 D61 -0.00019 0.00000 0.00000 0.00174 0.00174 0.00155 D62 -0.00008 0.00000 0.00000 0.00071 0.00071 0.00063 D63 1.77217 -0.00015 0.00000 -0.00155 -0.00157 1.77060 D64 -1.94828 -0.00018 0.00000 0.00917 0.00895 -1.93933 D65 -1.77201 0.00014 0.00000 0.00016 0.00018 -1.77183 D66 0.00024 0.00000 0.00000 -0.00210 -0.00210 -0.00186 D67 2.56298 -0.00003 0.00000 0.00862 0.00842 2.57140 D68 1.94806 0.00018 0.00000 -0.00718 -0.00696 1.94110 D69 -2.56288 0.00003 0.00000 -0.00945 -0.00924 -2.57211 D70 -0.00014 0.00000 0.00000 0.00128 0.00128 0.00114 D71 1.97709 0.00013 0.00000 0.08231 0.08215 2.05924 D72 -2.64588 0.00005 0.00000 0.07981 0.07990 -2.56598 D73 -0.00927 0.00006 0.00000 0.08519 0.08509 0.07582 D74 -1.97702 -0.00013 0.00000 -0.08304 -0.08287 -2.05989 D75 0.00949 -0.00007 0.00000 -0.08721 -0.08710 -0.07761 D76 2.64575 -0.00005 0.00000 -0.07873 -0.07880 2.56695 D77 -0.01505 0.00011 0.00000 0.13829 0.13820 0.12315 D78 2.06895 0.00016 0.00000 0.13518 0.13476 2.20371 D79 -2.09947 0.00019 0.00000 0.13430 0.13468 -1.96479 D80 0.01497 -0.00010 0.00000 -0.13754 -0.13744 -0.12248 D81 -2.06905 -0.00016 0.00000 -0.13422 -0.13379 -2.20285 D82 2.09939 -0.00019 0.00000 -0.13355 -0.13393 1.96546 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301031 0.001800 NO RMS Displacement 0.039330 0.001200 NO Predicted change in Energy=-9.011935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094906 -1.366607 0.357129 2 1 0 -0.958870 -2.445640 0.302948 3 6 0 -0.758558 -0.705846 1.524779 4 1 0 -0.287178 -1.246498 2.341901 5 6 0 -0.757956 0.705451 1.524660 6 1 0 -0.286140 1.245899 2.341654 7 6 0 -1.093394 1.366036 0.356495 8 1 0 -0.957127 2.445045 0.302292 9 6 0 -2.116741 -0.778954 -0.594453 10 1 0 -3.109836 -1.139528 -0.292930 11 1 0 -1.960960 -1.171957 -1.608202 12 6 0 -2.116759 0.778958 -0.593937 13 1 0 -3.109297 1.139379 -0.290474 14 1 0 -1.962554 1.172560 -1.607682 15 6 0 0.712032 0.691029 -0.910060 16 1 0 0.367734 1.342859 -1.700911 17 6 0 0.712861 -0.691272 -0.909998 18 1 0 0.368094 -1.344224 -1.699651 19 8 0 1.803258 -1.147041 -0.179454 20 8 0 1.803072 1.147818 -0.180561 21 6 0 2.554215 0.000727 0.197105 22 1 0 2.707705 0.001100 1.282020 23 1 0 3.526710 0.000573 -0.323328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088923 0.000000 3 C 1.383163 2.135387 0.000000 4 H 2.146199 2.458952 1.087287 0.000000 5 C 2.402101 3.385605 1.411297 2.167861 0.000000 6 H 3.378998 4.270403 2.167895 2.492397 1.087277 7 C 2.732643 3.814424 2.402019 3.378928 1.383293 8 H 3.814536 4.890685 3.385560 4.270401 2.135425 9 C 1.514923 2.218972 2.518164 3.491142 2.922396 10 H 2.129340 2.586050 3.003441 3.862794 3.498418 11 H 2.156494 2.505782 3.388008 4.290736 3.845349 12 C 2.559719 3.541630 2.922039 4.008614 2.517977 13 H 3.279806 4.222422 3.496566 4.537197 3.001968 14 H 3.325758 4.212986 3.845819 4.925234 3.388335 15 C 3.017393 3.755262 3.168964 3.915059 2.844105 16 H 3.703519 4.486429 3.983817 4.845411 3.475310 17 C 2.308616 2.709931 2.844894 3.447202 3.168864 18 H 2.524126 2.642792 3.474739 4.095494 3.983132 19 O 2.955585 3.090052 3.108370 3.276743 3.591037 20 O 3.874238 4.557965 3.592520 4.057673 3.108429 21 C 3.900166 4.282251 3.638190 3.772166 3.637240 22 H 4.145587 4.515405 3.545938 3.413088 3.544825 23 H 4.867395 5.147485 4.719963 4.817092 4.719139 6 7 8 9 10 6 H 0.000000 7 C 2.146380 0.000000 8 H 2.459100 1.088930 0.000000 9 C 4.008971 2.559789 3.541613 0.000000 10 H 4.539224 3.281104 4.223460 1.098712 0.000000 11 H 4.924674 3.324773 4.211932 1.098366 1.746685 12 C 3.490974 1.515011 2.218968 1.557912 2.181146 13 H 3.861302 2.129274 2.586111 2.181186 2.278909 14 H 4.291037 2.156586 2.505615 2.204271 2.896650 15 C 3.446429 2.306373 2.707852 3.203501 4.282344 16 H 4.096253 2.523559 2.642517 3.449486 4.498683 17 C 3.914572 3.016467 3.754330 2.848492 3.898041 18 H 4.844471 3.702592 4.485816 2.777660 3.757228 19 O 4.055580 3.872130 4.555753 3.959054 4.914410 20 O 3.276583 2.953907 3.087822 4.387333 5.420448 21 C 3.770565 3.898015 4.279636 4.801281 5.798430 22 H 3.411078 4.143428 4.512618 5.234970 6.133945 23 H 4.815682 4.865389 5.145060 5.703483 6.733833 11 12 13 14 15 11 H 0.000000 12 C 2.204331 0.000000 13 H 2.897820 1.098692 0.000000 14 H 2.344518 1.098353 1.746757 0.000000 15 C 3.332118 2.847758 3.897109 2.805701 0.000000 16 H 3.428660 2.777783 3.757723 2.338361 1.081142 17 C 2.804972 3.204406 4.282988 3.334438 1.382301 18 H 2.337205 3.450362 4.499590 3.431410 2.209978 19 O 4.026323 4.387232 5.419708 4.647765 2.258996 20 O 4.646230 3.958790 4.913606 4.027062 1.389674 21 C 5.002112 4.800978 5.797381 5.003164 2.257426 22 H 5.614790 5.234475 6.132367 5.615515 3.043670 23 H 5.756757 5.703320 6.733094 5.758050 2.956924 16 17 18 19 20 16 H 0.000000 17 C 2.209603 0.000000 18 H 2.687083 1.081093 0.000000 19 O 3.251948 1.389383 2.099899 0.000000 20 O 2.099930 2.258958 3.252241 2.294859 0.000000 21 C 3.191314 2.257238 3.191505 1.422358 1.422204 22 H 4.021649 3.043636 4.021695 2.066919 2.066994 23 H 3.698459 2.956447 3.698595 2.075573 2.075447 21 22 23 21 C 0.000000 22 H 1.095718 0.000000 23 H 1.102995 1.802196 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100937 1.366507 0.289414 2 1 0 0.963209 2.445546 0.239832 3 6 0 0.811254 0.706801 1.470097 4 1 0 0.373057 1.248278 2.304950 5 6 0 0.810173 -0.704495 1.471148 6 1 0 0.371171 -1.244117 2.306766 7 6 0 1.098481 -1.366134 0.291057 8 1 0 0.959795 -2.445136 0.243214 9 6 0 2.083766 0.777719 -0.701730 10 1 0 3.088230 1.138167 -0.440391 11 1 0 1.887766 1.169972 -1.708769 12 6 0 2.083280 -0.780192 -0.699952 13 1 0 3.087021 -1.140737 -0.436066 14 1 0 1.888590 -1.174545 -1.706412 15 6 0 -0.755847 -0.691472 -0.902952 16 1 0 -0.443619 -1.344058 -1.706390 17 6 0 -0.756208 0.690829 -0.903977 18 1 0 -0.443023 1.343024 -1.707295 19 8 0 -1.816414 1.147583 -0.130851 20 8 0 -1.817045 -1.147276 -0.130103 21 6 0 -2.552124 0.000393 0.276322 22 1 0 -2.662174 0.000941 1.366499 23 1 0 -3.544622 0.000490 -0.204869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399590 0.9975044 0.9284096 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 648.5646794005 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000417 -0.000519 0.000160 Ang= 0.08 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=164757679. 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) = -500.490424352 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002247 -0.000059174 0.000117770 2 1 0.000027077 0.000010662 -0.000006776 3 6 -0.000111203 -0.000180584 -0.000115942 4 1 0.000131263 0.000003896 -0.000061121 5 6 -0.000103969 0.000194132 -0.000158849 6 1 0.000136992 -0.000004816 -0.000062526 7 6 -0.000040380 0.000042022 0.000165528 8 1 0.000044312 -0.000014640 -0.000017747 9 6 0.000188517 0.000074612 -0.000064941 10 1 0.000007839 -0.000024185 0.000032493 11 1 0.000008613 0.000021627 0.000006498 12 6 0.000224626 -0.000069385 -0.000067841 13 1 0.000003891 0.000023681 0.000033985 14 1 0.000007583 -0.000021335 0.000005154 15 6 -0.000063184 0.000042987 -0.000618470 16 1 -0.000202364 -0.000015015 0.000090346 17 6 -0.000181902 -0.000039874 -0.000562057 18 1 -0.000185395 0.000020131 0.000072531 19 8 0.000224364 -0.000460342 0.000786841 20 8 0.000138244 0.000477806 0.000790166 21 6 0.000053170 -0.000021618 0.000166098 22 1 -0.000088569 0.000003255 -0.000217127 23 1 -0.000221771 -0.000003843 -0.000314014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790166 RMS 0.000213741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463637 RMS 0.000106817 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00007 0.00022 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32719 0.33947 0.35270 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39098 Eigenvalues --- 0.41532 0.41663 0.43837 Eigenvectors required to have negative eigenvalues: R11 R4 D69 D67 D72 1 -0.56175 -0.56171 0.17478 -0.17478 0.15241 D76 R18 D4 D30 D12 1 -0.15230 0.12435 -0.11767 0.11765 0.11196 RFO step: Lambda0=5.357065846D-09 Lambda=-4.52115621D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05910003 RMS(Int)= 0.03274196 Iteration 2 RMS(Cart)= 0.04436346 RMS(Int)= 0.00458797 Iteration 3 RMS(Cart)= 0.00273640 RMS(Int)= 0.00388706 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00388706 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00388706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 -0.00001 0.00000 0.00020 0.00020 2.05797 R2 2.61380 -0.00014 0.00000 -0.00005 -0.00052 2.61328 R3 2.86279 -0.00009 0.00000 -0.00005 0.00085 2.86364 R4 4.36265 -0.00028 0.00000 -0.03951 -0.03987 4.32278 R5 2.05467 0.00001 0.00000 -0.00093 -0.00093 2.05374 R6 2.66697 0.00019 0.00000 -0.00036 -0.00132 2.66564 R7 2.05466 0.00001 0.00000 -0.00076 -0.00076 2.05390 R8 2.61405 -0.00017 0.00000 -0.00235 -0.00281 2.61124 R9 2.05778 -0.00001 0.00000 0.00006 0.00006 2.05784 R10 2.86296 -0.00010 0.00000 -0.00157 -0.00069 2.86226 R11 4.35841 -0.00028 0.00000 -0.00138 -0.00180 4.35661 R12 2.07626 0.00001 0.00000 -0.00005 -0.00005 2.07621 R13 2.07561 -0.00001 0.00000 0.00010 0.00010 2.07571 R14 2.94403 0.00002 0.00000 -0.00048 0.00182 2.94584 R15 2.07623 0.00001 0.00000 0.00031 0.00031 2.07653 R16 2.07559 -0.00001 0.00000 0.00026 0.00026 2.07585 R17 2.04306 -0.00001 0.00000 0.00087 0.00087 2.04393 R18 2.61217 0.00020 0.00000 0.00171 0.00120 2.61337 R19 2.62610 0.00041 0.00000 0.00462 0.00468 2.63079 R20 2.04297 -0.00001 0.00000 0.00171 0.00171 2.04468 R21 2.62555 0.00046 0.00000 0.00971 0.01016 2.63572 R22 2.68787 0.00005 0.00000 -0.00642 -0.00691 2.68096 R23 2.68758 0.00008 0.00000 -0.00354 -0.00435 2.68323 R24 2.07061 -0.00023 0.00000 -0.00722 -0.00722 2.06339 R25 2.08436 -0.00005 0.00000 0.00946 0.00946 2.09382 A1 2.07716 0.00001 0.00000 -0.00143 -0.00213 2.07503 A2 2.02350 0.00004 0.00000 -0.00097 0.00013 2.02363 A3 1.73629 0.00000 0.00000 0.00085 0.00112 1.73741 A4 2.10479 -0.00001 0.00000 0.00104 0.00069 2.10548 A5 1.70438 -0.00004 0.00000 -0.00703 -0.00622 1.69815 A6 1.64079 -0.00005 0.00000 0.00985 0.00861 1.64940 A7 2.09706 -0.00003 0.00000 0.00040 0.00010 2.09716 A8 2.06889 0.00001 0.00000 -0.00130 -0.00068 2.06821 A9 2.09108 0.00001 0.00000 -0.00021 -0.00063 2.09046 A10 2.09115 0.00000 0.00000 -0.00085 -0.00126 2.08989 A11 2.06862 0.00002 0.00000 0.00110 0.00174 2.07036 A12 2.09718 -0.00003 0.00000 -0.00055 -0.00085 2.09633 A13 2.07703 0.00001 0.00000 -0.00010 -0.00087 2.07616 A14 2.10427 0.00000 0.00000 0.00526 0.00488 2.10915 A15 1.70537 -0.00004 0.00000 -0.01574 -0.01492 1.69044 A16 2.02337 0.00003 0.00000 0.00042 0.00153 2.02489 A17 1.73626 -0.00001 0.00000 0.00056 0.00086 1.73712 A18 1.64170 -0.00005 0.00000 0.00244 0.00120 1.64290 A19 1.88598 -0.00004 0.00000 0.00013 0.00021 1.88619 A20 1.92334 0.00000 0.00000 -0.00109 -0.00100 1.92234 A21 1.96894 0.00003 0.00000 -0.00021 -0.00049 1.96845 A22 1.83803 0.00001 0.00000 0.00058 0.00054 1.83857 A23 1.90506 0.00000 0.00000 0.00117 0.00108 1.90615 A24 1.93704 -0.00001 0.00000 -0.00048 -0.00022 1.93682 A25 1.96894 0.00004 0.00000 -0.00011 -0.00042 1.96852 A26 1.88580 -0.00004 0.00000 0.00132 0.00142 1.88722 A27 1.92337 0.00000 0.00000 -0.00113 -0.00104 1.92233 A28 1.90514 -0.00001 0.00000 0.00043 0.00036 1.90549 A29 1.93697 -0.00001 0.00000 0.00011 0.00037 1.93735 A30 1.83817 0.00002 0.00000 -0.00060 -0.00065 1.83752 A31 1.54676 -0.00002 0.00000 -0.00845 -0.00888 1.53788 A32 1.86828 0.00001 0.00000 -0.00391 -0.00359 1.86469 A33 1.80298 -0.00020 0.00000 -0.03149 -0.02713 1.77586 A34 2.21822 -0.00001 0.00000 0.00734 0.00864 2.22686 A35 2.02177 0.00005 0.00000 0.02027 0.02371 2.04547 A36 1.90520 0.00006 0.00000 -0.00361 -0.01088 1.89432 A37 1.86720 0.00001 0.00000 0.00590 0.00612 1.87332 A38 1.54530 -0.00001 0.00000 0.00450 0.00397 1.54927 A39 1.80286 -0.00018 0.00000 -0.02956 -0.02502 1.77784 A40 2.21899 -0.00001 0.00000 0.00031 0.00173 2.22072 A41 1.90554 0.00005 0.00000 -0.00702 -0.01386 1.89169 A42 2.02218 0.00006 0.00000 0.01645 0.02010 2.04228 A43 1.86382 -0.00027 0.00000 -0.01831 -0.04390 1.81991 A44 1.86391 -0.00027 0.00000 -0.01923 -0.04562 1.81830 A45 1.87727 0.00041 0.00000 -0.00751 -0.02902 1.84825 A46 1.91385 -0.00014 0.00000 -0.00457 0.00146 1.91531 A47 1.91822 -0.00018 0.00000 0.00558 0.01009 1.92831 A48 1.91414 -0.00014 0.00000 -0.00738 -0.00135 1.91280 A49 1.91823 -0.00017 0.00000 0.00553 0.01007 1.92829 A50 1.92163 0.00022 0.00000 0.00794 0.00763 1.92926 D1 0.08999 0.00003 0.00000 0.00848 0.00841 0.09841 D2 2.98748 -0.00001 0.00000 0.00334 0.00288 2.99035 D3 2.80165 0.00013 0.00000 0.00467 0.00501 2.80666 D4 -0.58405 0.00009 0.00000 -0.00048 -0.00053 -0.58459 D5 -1.74859 0.00005 0.00000 0.01221 0.01150 -1.73709 D6 1.14889 0.00000 0.00000 0.00706 0.00596 1.15485 D7 1.16918 0.00002 0.00000 -0.00014 -0.00015 1.16903 D8 -0.83055 0.00003 0.00000 -0.00033 -0.00038 -0.83093 D9 -3.00628 0.00001 0.00000 0.00129 0.00104 -3.00524 D10 -1.55506 -0.00007 0.00000 0.00369 0.00370 -1.55136 D11 2.72839 -0.00007 0.00000 0.00351 0.00347 2.73186 D12 0.55266 -0.00008 0.00000 0.00512 0.00489 0.55755 D13 2.95948 0.00001 0.00000 0.00570 0.00558 2.96505 D14 0.95975 0.00001 0.00000 0.00551 0.00535 0.96509 D15 -1.21599 0.00000 0.00000 0.00713 0.00677 -1.20922 D16 -3.11060 0.00000 0.00000 0.00232 0.00395 -3.10664 D17 0.92833 0.00002 0.00000 -0.00092 -0.00072 0.92761 D18 -1.10068 -0.00002 0.00000 -0.01641 -0.02017 -1.12085 D19 -0.99460 0.00000 0.00000 -0.00091 0.00030 -0.99431 D20 3.04433 0.00002 0.00000 -0.00415 -0.00438 3.03995 D21 1.01532 -0.00002 0.00000 -0.01964 -0.02383 0.99149 D22 1.12801 -0.00002 0.00000 0.00098 0.00167 1.12969 D23 -1.11625 0.00000 0.00000 -0.00226 -0.00300 -1.11925 D24 3.13793 -0.00004 0.00000 -0.01776 -0.02245 3.11548 D25 -2.89834 0.00005 0.00000 0.00535 0.00573 -2.89261 D26 -0.00037 0.00000 0.00000 0.00394 0.00393 0.00357 D27 0.00000 0.00000 0.00000 0.00031 0.00032 0.00032 D28 2.89797 -0.00005 0.00000 -0.00110 -0.00148 2.89650 D29 -2.98824 0.00002 0.00000 0.00344 0.00391 -2.98434 D30 0.58539 -0.00009 0.00000 -0.01120 -0.01117 0.57422 D31 -1.14913 -0.00001 0.00000 -0.00556 -0.00441 -1.15353 D32 -0.09113 -0.00002 0.00000 0.00198 0.00205 -0.08909 D33 -2.80068 -0.00014 0.00000 -0.01267 -0.01303 -2.81372 D34 1.74798 -0.00005 0.00000 -0.00702 -0.00627 1.74172 D35 -0.55532 0.00008 0.00000 0.01517 0.01541 -0.53991 D36 1.55237 0.00007 0.00000 0.01654 0.01656 1.56893 D37 -2.73099 0.00007 0.00000 0.01596 0.01603 -2.71496 D38 3.00566 -0.00002 0.00000 0.00112 0.00135 3.00701 D39 -1.16983 -0.00003 0.00000 0.00250 0.00250 -1.16733 D40 0.82999 -0.00003 0.00000 0.00192 0.00197 0.83196 D41 1.21495 0.00001 0.00000 -0.00084 -0.00051 1.21444 D42 -2.96054 0.00000 0.00000 0.00054 0.00064 -2.95990 D43 -0.96072 -0.00001 0.00000 -0.00005 0.00011 -0.96061 D44 -3.04546 -0.00002 0.00000 0.01276 0.01292 -3.03254 D45 0.99352 0.00000 0.00000 0.00891 0.00772 1.00124 D46 -1.01650 0.00002 0.00000 0.02871 0.03302 -0.98348 D47 -0.92934 -0.00002 0.00000 0.00843 0.00816 -0.92118 D48 3.10964 -0.00001 0.00000 0.00458 0.00296 3.11260 D49 1.09961 0.00001 0.00000 0.02438 0.02826 1.12787 D50 1.11530 0.00000 0.00000 0.00950 0.01014 1.12544 D51 -1.12890 0.00002 0.00000 0.00566 0.00494 -1.12397 D52 -3.13893 0.00004 0.00000 0.02545 0.03024 -3.10869 D53 0.00156 0.00000 0.00000 -0.01156 -0.01154 -0.00998 D54 -2.09506 0.00003 0.00000 -0.01345 -0.01331 -2.10837 D55 2.16977 0.00002 0.00000 -0.01304 -0.01294 2.15683 D56 2.09835 -0.00003 0.00000 -0.01072 -0.01085 2.08750 D57 0.00173 0.00000 0.00000 -0.01261 -0.01261 -0.01088 D58 -2.01662 -0.00001 0.00000 -0.01220 -0.01225 -2.02887 D59 -2.16666 -0.00002 0.00000 -0.00960 -0.00968 -2.17635 D60 2.01990 0.00001 0.00000 -0.01149 -0.01144 2.00845 D61 0.00155 0.00000 0.00000 -0.01108 -0.01108 -0.00953 D62 0.00063 0.00000 0.00000 -0.00466 -0.00466 -0.00403 D63 1.77060 -0.00001 0.00000 0.00642 0.00662 1.77722 D64 -1.93933 0.00018 0.00000 0.02983 0.02749 -1.91184 D65 -1.77183 0.00003 0.00000 0.00648 0.00625 -1.76558 D66 -0.00186 0.00001 0.00000 0.01756 0.01753 0.01567 D67 2.57140 0.00021 0.00000 0.04096 0.03840 2.60979 D68 1.94110 -0.00020 0.00000 -0.04464 -0.04240 1.89870 D69 -2.57211 -0.00021 0.00000 -0.03356 -0.03112 -2.60324 D70 0.00114 -0.00001 0.00000 -0.01016 -0.01025 -0.00911 D71 2.05924 0.00002 0.00000 0.22273 0.21920 2.27844 D72 -2.56598 -0.00009 0.00000 0.20277 0.20117 -2.36481 D73 0.07582 0.00008 0.00000 0.24386 0.24008 0.31589 D74 -2.05989 -0.00001 0.00000 -0.21744 -0.21414 -2.27402 D75 -0.07761 -0.00006 0.00000 -0.22787 -0.22431 -0.30192 D76 2.56695 0.00009 0.00000 -0.21220 -0.21109 2.35586 D77 0.12315 0.00014 0.00000 0.37537 0.37325 0.49640 D78 2.20371 0.00013 0.00000 0.35953 0.35580 2.55951 D79 -1.96479 0.00021 0.00000 0.37000 0.37280 -1.59200 D80 -0.12248 -0.00015 0.00000 -0.38139 -0.37921 -0.50169 D81 -2.20285 -0.00014 0.00000 -0.36734 -0.36362 -2.56647 D82 1.96546 -0.00022 0.00000 -0.37599 -0.37875 1.58672 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.686099 0.001800 NO RMS Displacement 0.100629 0.001200 NO Predicted change in Energy=-4.822612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117343 -1.364091 0.361030 2 1 0 -0.978049 -2.443125 0.313418 3 6 0 -0.820957 -0.703503 1.539232 4 1 0 -0.369917 -1.241970 2.368531 5 6 0 -0.825045 0.707089 1.539380 6 1 0 -0.376690 1.247490 2.368984 7 6 0 -1.128872 1.368278 0.364684 8 1 0 -0.990446 2.447313 0.316082 9 6 0 -2.110490 -0.779730 -0.623113 10 1 0 -3.111938 -1.141170 -0.351875 11 1 0 -1.921876 -1.174884 -1.630486 12 6 0 -2.111156 0.779139 -0.626368 13 1 0 -3.116181 1.140206 -0.367457 14 1 0 -1.913304 1.170819 -1.633405 15 6 0 0.729060 0.691353 -0.820570 16 1 0 0.417010 1.352212 -1.617914 17 6 0 0.722703 -0.691566 -0.819936 18 1 0 0.415603 -1.345279 -1.625586 19 8 0 1.764218 -1.135908 -0.005587 20 8 0 1.764321 1.129555 0.000588 21 6 0 2.609055 -0.004330 0.130415 22 1 0 3.070773 -0.005623 1.119886 23 1 0 3.384927 -0.002405 -0.660589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089030 0.000000 3 C 1.382889 2.133913 0.000000 4 H 2.145605 2.456845 1.086794 0.000000 5 C 2.400777 3.383821 1.410597 2.166440 0.000000 6 H 3.376507 4.267039 2.166157 2.489469 1.086875 7 C 2.732395 3.814730 2.401385 3.377101 1.381808 8 H 3.813780 4.890454 3.384148 4.267132 2.133588 9 C 1.515373 2.219549 2.518818 3.491876 2.922222 10 H 2.129868 2.586733 3.002737 3.863865 3.496111 11 H 2.156202 2.505595 3.388412 4.290130 3.846156 12 C 2.560479 3.542614 2.924494 4.010763 2.519869 13 H 3.285962 4.227938 3.507531 4.549984 3.012129 14 H 3.322212 4.210156 3.843427 4.921290 3.386137 15 C 3.005034 3.745010 3.149101 3.887912 2.825749 16 H 3.694422 4.481162 3.965614 4.820869 3.453606 17 C 2.287517 2.691655 2.819344 3.415126 3.149306 18 H 2.509366 2.628168 3.457894 4.071939 3.970949 19 O 2.913737 3.054604 3.042461 3.194091 3.533814 20 O 3.827816 4.514698 3.522951 3.973193 3.041574 21 C 3.973433 4.341489 3.773406 3.926219 3.779463 22 H 4.467841 4.794242 3.975984 3.863420 3.982628 23 H 4.813348 5.093266 4.797937 4.981058 4.802822 6 7 8 9 10 6 H 0.000000 7 C 2.144199 0.000000 8 H 2.455744 1.088963 0.000000 9 C 4.008532 2.559932 3.542653 0.000000 10 H 4.537660 3.277703 4.221860 1.098684 0.000000 11 H 4.924557 3.328247 4.216277 1.098418 1.747064 12 C 3.492830 1.514645 2.219686 1.558873 2.182773 13 H 3.873555 2.130127 2.587373 2.182414 2.281433 14 H 4.287912 2.155617 2.506312 2.205497 2.902471 15 C 3.421291 2.305421 2.707780 3.204078 4.281481 16 H 4.066483 2.514101 2.630688 3.452979 4.502587 17 C 3.890734 3.012410 3.752063 2.841389 3.889177 18 H 4.827709 3.702698 4.486736 2.775958 3.756001 19 O 3.987814 3.844219 4.531127 3.939741 4.888439 20 O 3.194861 2.925769 3.069978 4.364463 5.390578 21 C 3.936104 3.988864 4.359063 4.841813 5.852758 22 H 3.874989 4.482740 4.812120 5.521121 6.456118 23 H 4.989019 4.827457 5.108707 5.550247 6.603131 11 12 13 14 15 11 H 0.000000 12 C 2.205059 0.000000 13 H 2.895039 1.098854 0.000000 14 H 2.345720 1.098491 1.746562 0.000000 15 C 3.341596 2.848201 3.897776 2.805829 0.000000 16 H 3.443365 2.775464 3.753936 2.337415 1.081604 17 C 2.807914 3.198624 4.277517 3.328475 1.382934 18 H 2.343686 3.449072 4.498225 3.428501 2.212279 19 O 4.028536 4.367070 5.397216 4.636265 2.252694 20 O 4.643155 3.941470 4.894371 4.024495 1.392152 21 C 5.000030 4.844268 5.859707 4.994373 2.218722 22 H 5.818785 5.524277 6.465563 5.814263 3.120058 23 H 5.520648 5.551478 6.607260 5.513082 2.749640 16 17 18 19 20 16 H 0.000000 17 C 2.215231 0.000000 18 H 2.697503 1.082000 0.000000 19 O 3.256579 1.394761 2.118253 0.000000 20 O 2.117633 2.252712 3.253965 2.265471 0.000000 21 C 3.114790 2.221213 3.113345 1.418702 1.419903 22 H 4.047433 3.121996 4.047496 2.061872 2.061134 23 H 3.399998 2.754591 3.398737 2.083400 2.084430 21 22 23 21 C 0.000000 22 H 1.091896 0.000000 23 H 1.108001 1.807980 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100984 1.364849 0.285972 2 1 0 0.958064 2.443767 0.247297 3 6 0 0.831620 0.697101 1.466623 4 1 0 0.397206 1.229889 2.308373 5 6 0 0.839155 -0.713456 1.458929 6 1 0 0.410067 -1.259511 2.294994 7 6 0 1.119263 -1.367460 0.274357 8 1 0 0.982459 -2.446565 0.222810 9 6 0 2.074161 0.788399 -0.722487 10 1 0 3.080325 1.150919 -0.470852 11 1 0 1.862961 1.188546 -1.723386 12 6 0 2.078564 -0.770423 -0.734325 13 1 0 3.089803 -1.130320 -0.499062 14 1 0 1.860056 -1.157120 -1.739015 15 6 0 -0.765378 -0.688852 -0.866952 16 1 0 -0.468936 -1.344560 -1.674439 17 6 0 -0.762386 0.694055 -0.858852 18 1 0 -0.474281 1.352928 -1.667311 19 8 0 -1.787228 1.131290 -0.019876 20 8 0 -1.781666 -1.134166 -0.026154 21 6 0 -2.626179 -0.003171 0.128029 22 1 0 -3.066512 -0.008445 1.127187 23 1 0 -3.418876 -0.002776 -0.646115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9697428 0.9967725 0.9246082 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 649.6459145587 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003054 -0.000918 -0.001213 Ang= -0.39 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=164757679. 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) = -500.489933673 A.U. after 14 cycles NFock= 14 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 -0.000117581 -0.000158568 -0.000055920 2 1 -0.000044451 0.000034500 -0.000127257 3 6 -0.000198314 -0.000195953 0.000158829 4 1 0.000162609 0.000013813 -0.000046758 5 6 -0.000283772 0.000090161 0.000549067 6 1 0.000113693 -0.000005520 -0.000034328 7 6 0.000227281 0.000297689 -0.000433373 8 1 -0.000189763 -0.000001460 -0.000048261 9 6 0.000352758 0.000420928 -0.000004664 10 1 0.000090109 0.000017122 0.000093865 11 1 0.000018937 0.000120494 0.000084598 12 6 0.000043745 -0.000467313 0.000002121 13 1 0.000124745 -0.000008761 0.000079948 14 1 0.000038760 -0.000123828 0.000100149 15 6 -0.003302693 0.001536016 -0.000365579 16 1 0.000105027 -0.000009191 -0.000122684 17 6 -0.001944913 -0.001573345 -0.000724384 18 1 -0.000021701 -0.000049860 0.000012564 19 8 0.004184159 -0.001981595 -0.001644580 20 8 0.005224961 0.001855183 -0.001716736 21 6 -0.001612162 0.000216081 0.003278435 22 1 -0.000706442 -0.000103413 0.000674698 23 1 -0.002264993 0.000076819 0.000290252 ------------------------------------------------------------------- Cartesian Forces: Max 0.005224961 RMS 0.001198996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002666067 RMS 0.000558929 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00022 0.00189 0.00288 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12544 0.14557 0.18548 0.18959 Eigenvalues --- 0.22672 0.25199 0.25517 0.25888 0.28333 Eigenvalues --- 0.28656 0.29879 0.30408 0.31508 0.31778 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36916 0.38790 0.39040 Eigenvalues --- 0.41433 0.41518 0.43834 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D76 1 -0.56235 -0.56136 -0.17511 0.17472 -0.15568 D72 R18 D30 D4 D12 1 0.15494 0.12354 0.11778 -0.11776 0.11203 RFO step: Lambda0=9.843356340D-06 Lambda=-1.71428753D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05531058 RMS(Int)= 0.00370013 Iteration 2 RMS(Cart)= 0.00444858 RMS(Int)= 0.00122854 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00122852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05797 -0.00003 0.00000 -0.00026 -0.00026 2.05770 R2 2.61328 0.00030 0.00000 -0.00007 -0.00024 2.61304 R3 2.86364 -0.00025 0.00000 -0.00184 -0.00154 2.86210 R4 4.32278 -0.00022 0.00000 0.02619 0.02609 4.34887 R5 2.05374 0.00003 0.00000 0.00053 0.00053 2.05428 R6 2.66564 0.00053 0.00000 0.00267 0.00231 2.66796 R7 2.05390 0.00002 0.00000 0.00039 0.00039 2.05429 R8 2.61124 0.00057 0.00000 0.00183 0.00167 2.61291 R9 2.05784 -0.00002 0.00000 -0.00013 -0.00013 2.05772 R10 2.86226 -0.00015 0.00000 -0.00055 -0.00027 2.86200 R11 4.35661 -0.00020 0.00000 -0.00053 -0.00066 4.35596 R12 2.07621 -0.00006 0.00000 0.00009 0.00009 2.07630 R13 2.07571 -0.00012 0.00000 -0.00032 -0.00032 2.07539 R14 2.94584 -0.00023 0.00000 -0.00341 -0.00267 2.94317 R15 2.07653 -0.00010 0.00000 -0.00024 -0.00024 2.07629 R16 2.07585 -0.00013 0.00000 -0.00034 -0.00034 2.07550 R17 2.04393 0.00005 0.00000 -0.00050 -0.00050 2.04343 R18 2.61337 0.00205 0.00000 0.00147 0.00127 2.61464 R19 2.63079 0.00267 0.00000 0.00347 0.00345 2.63423 R20 2.04468 0.00003 0.00000 -0.00110 -0.00110 2.04358 R21 2.63572 0.00208 0.00000 -0.00150 -0.00135 2.63436 R22 2.68096 -0.00028 0.00000 0.00412 0.00403 2.68499 R23 2.68323 -0.00059 0.00000 0.00158 0.00136 2.68458 R24 2.06339 0.00031 0.00000 0.00360 0.00360 2.06699 R25 2.09382 -0.00179 0.00000 -0.00758 -0.00758 2.08624 A1 2.07503 0.00012 0.00000 0.00273 0.00249 2.07753 A2 2.02363 0.00012 0.00000 -0.00045 -0.00010 2.02354 A3 1.73741 -0.00010 0.00000 -0.00186 -0.00178 1.73563 A4 2.10548 -0.00023 0.00000 -0.00023 -0.00034 2.10515 A5 1.69815 0.00020 0.00000 0.00131 0.00159 1.69975 A6 1.64940 -0.00013 0.00000 -0.00456 -0.00497 1.64443 A7 2.09716 -0.00003 0.00000 -0.00033 -0.00042 2.09674 A8 2.06821 0.00006 0.00000 0.00049 0.00069 2.06890 A9 2.09046 -0.00002 0.00000 -0.00024 -0.00037 2.09009 A10 2.08989 0.00003 0.00000 0.00036 0.00022 2.09010 A11 2.07036 -0.00004 0.00000 -0.00127 -0.00106 2.06930 A12 2.09633 0.00000 0.00000 0.00018 0.00008 2.09641 A13 2.07616 0.00013 0.00000 0.00181 0.00155 2.07771 A14 2.10915 -0.00028 0.00000 -0.00238 -0.00249 2.10666 A15 1.69044 0.00018 0.00000 0.00722 0.00749 1.69794 A16 2.02489 0.00013 0.00000 -0.00185 -0.00148 2.02341 A17 1.73712 -0.00001 0.00000 -0.00065 -0.00056 1.73656 A18 1.64290 -0.00013 0.00000 -0.00093 -0.00134 1.64156 A19 1.88619 -0.00016 0.00000 -0.00109 -0.00106 1.88512 A20 1.92234 -0.00004 0.00000 0.00080 0.00082 1.92316 A21 1.96845 0.00029 0.00000 0.00122 0.00113 1.96958 A22 1.83857 0.00009 0.00000 -0.00007 -0.00009 1.83848 A23 1.90615 -0.00009 0.00000 -0.00061 -0.00064 1.90550 A24 1.93682 -0.00010 0.00000 -0.00037 -0.00029 1.93653 A25 1.96852 0.00022 0.00000 0.00109 0.00098 1.96950 A26 1.88722 -0.00013 0.00000 -0.00127 -0.00124 1.88598 A27 1.92233 -0.00004 0.00000 0.00021 0.00024 1.92258 A28 1.90549 -0.00006 0.00000 0.00008 0.00006 1.90555 A29 1.93735 -0.00008 0.00000 -0.00073 -0.00064 1.93671 A30 1.83752 0.00008 0.00000 0.00056 0.00054 1.83807 A31 1.53788 0.00033 0.00000 0.00692 0.00674 1.54462 A32 1.86469 -0.00009 0.00000 0.00271 0.00283 1.86752 A33 1.77586 0.00034 0.00000 0.01125 0.01256 1.78842 A34 2.22686 -0.00023 0.00000 -0.00570 -0.00525 2.22162 A35 2.04547 0.00012 0.00000 -0.01508 -0.01393 2.03155 A36 1.89432 -0.00017 0.00000 0.00944 0.00711 1.90143 A37 1.87332 -0.00014 0.00000 -0.00446 -0.00440 1.86892 A38 1.54927 0.00028 0.00000 -0.00189 -0.00211 1.54716 A39 1.77784 0.00015 0.00000 0.00737 0.00882 1.78666 A40 2.22072 -0.00020 0.00000 -0.00080 -0.00029 2.22044 A41 1.89169 0.00000 0.00000 0.01203 0.00986 1.90155 A42 2.04228 0.00005 0.00000 -0.01222 -0.01106 2.03122 A43 1.81991 -0.00053 0.00000 0.03644 0.02828 1.84820 A44 1.81830 -0.00057 0.00000 0.03859 0.03006 1.84836 A45 1.84825 0.00237 0.00000 0.03159 0.02489 1.87314 A46 1.91531 -0.00018 0.00000 -0.00257 -0.00097 1.91434 A47 1.92831 -0.00161 0.00000 -0.01543 -0.01379 1.91452 A48 1.91280 -0.00007 0.00000 0.00039 0.00201 1.91480 A49 1.92829 -0.00168 0.00000 -0.01582 -0.01417 1.91413 A50 1.92926 0.00120 0.00000 0.00288 0.00273 1.93198 D1 0.09841 0.00008 0.00000 -0.00179 -0.00182 0.09659 D2 2.99035 0.00008 0.00000 -0.00216 -0.00231 2.98804 D3 2.80666 0.00013 0.00000 0.00347 0.00357 2.81023 D4 -0.58459 0.00013 0.00000 0.00310 0.00308 -0.58151 D5 -1.73709 0.00005 0.00000 -0.00117 -0.00140 -1.73849 D6 1.15485 0.00005 0.00000 -0.00154 -0.00189 1.15296 D7 1.16903 0.00004 0.00000 0.00361 0.00361 1.17264 D8 -0.83093 0.00005 0.00000 0.00389 0.00387 -0.82706 D9 -3.00524 0.00000 0.00000 0.00287 0.00278 -3.00246 D10 -1.55136 0.00000 0.00000 -0.00225 -0.00224 -1.55361 D11 2.73186 0.00000 0.00000 -0.00198 -0.00198 2.72988 D12 0.55755 -0.00004 0.00000 -0.00300 -0.00307 0.55448 D13 2.96505 -0.00011 0.00000 -0.00093 -0.00098 2.96407 D14 0.96509 -0.00011 0.00000 -0.00066 -0.00072 0.96437 D15 -1.20922 -0.00015 0.00000 -0.00167 -0.00181 -1.21102 D16 -3.10664 -0.00012 0.00000 -0.00341 -0.00287 -3.10952 D17 0.92761 0.00002 0.00000 -0.00084 -0.00080 0.92681 D18 -1.12085 -0.00011 0.00000 0.01150 0.01029 -1.11056 D19 -0.99431 0.00003 0.00000 -0.00066 -0.00028 -0.99458 D20 3.03995 0.00017 0.00000 0.00191 0.00180 3.04174 D21 0.99149 0.00005 0.00000 0.01425 0.01288 1.00437 D22 1.12969 -0.00020 0.00000 -0.00158 -0.00134 1.12835 D23 -1.11925 -0.00005 0.00000 0.00100 0.00073 -1.11851 D24 3.11548 -0.00018 0.00000 0.01333 0.01182 3.12730 D25 -2.89261 -0.00001 0.00000 -0.00052 -0.00040 -2.89301 D26 0.00357 -0.00004 0.00000 -0.00380 -0.00380 -0.00023 D27 0.00032 -0.00001 0.00000 -0.00090 -0.00090 -0.00059 D28 2.89650 -0.00004 0.00000 -0.00418 -0.00430 2.89219 D29 -2.98434 -0.00010 0.00000 -0.00248 -0.00233 -2.98667 D30 0.57422 -0.00007 0.00000 0.00451 0.00452 0.57874 D31 -1.15353 0.00003 0.00000 0.00162 0.00199 -1.15154 D32 -0.08909 -0.00013 0.00000 -0.00574 -0.00573 -0.09481 D33 -2.81372 -0.00010 0.00000 0.00124 0.00113 -2.81259 D34 1.74172 0.00000 0.00000 -0.00165 -0.00140 1.74031 D35 -0.53991 0.00002 0.00000 -0.00516 -0.00508 -0.54499 D36 1.56893 -0.00001 0.00000 -0.00524 -0.00523 1.56370 D37 -2.71496 -0.00001 0.00000 -0.00516 -0.00515 -2.72011 D38 3.00701 0.00004 0.00000 0.00080 0.00087 3.00788 D39 -1.16733 0.00002 0.00000 0.00072 0.00071 -1.16662 D40 0.83196 0.00002 0.00000 0.00079 0.00080 0.83276 D41 1.21444 0.00010 0.00000 0.00234 0.00246 1.21690 D42 -2.95990 0.00008 0.00000 0.00226 0.00230 -2.95760 D43 -0.96061 0.00008 0.00000 0.00234 0.00239 -0.95822 D44 -3.03254 -0.00022 0.00000 -0.00600 -0.00591 -3.03845 D45 1.00124 -0.00007 0.00000 -0.00299 -0.00338 0.99786 D46 -0.98348 0.00000 0.00000 -0.01914 -0.01771 -1.00119 D47 -0.92118 -0.00004 0.00000 -0.00233 -0.00240 -0.92358 D48 3.11260 0.00011 0.00000 0.00068 0.00013 3.11273 D49 1.12787 0.00018 0.00000 -0.01548 -0.01420 1.11367 D50 1.12544 0.00006 0.00000 -0.00455 -0.00432 1.12112 D51 -1.12397 0.00021 0.00000 -0.00154 -0.00179 -1.12576 D52 -3.10869 0.00028 0.00000 -0.01769 -0.01612 -3.12481 D53 -0.00998 0.00002 0.00000 0.00401 0.00401 -0.00597 D54 -2.10837 0.00008 0.00000 0.00486 0.00490 -2.10346 D55 2.15683 0.00007 0.00000 0.00455 0.00458 2.16141 D56 2.08750 -0.00006 0.00000 0.00300 0.00296 2.09046 D57 -0.01088 0.00001 0.00000 0.00385 0.00385 -0.00704 D58 -2.02887 -0.00001 0.00000 0.00354 0.00352 -2.02535 D59 -2.17635 -0.00006 0.00000 0.00234 0.00230 -2.17404 D60 2.00845 0.00000 0.00000 0.00318 0.00319 2.01165 D61 -0.00953 -0.00002 0.00000 0.00287 0.00287 -0.00666 D62 -0.00403 -0.00001 0.00000 0.00206 0.00206 -0.00197 D63 1.77722 0.00016 0.00000 -0.00462 -0.00461 1.77261 D64 -1.91184 -0.00012 0.00000 -0.00969 -0.01042 -1.92227 D65 -1.76558 -0.00027 0.00000 -0.00691 -0.00694 -1.77252 D66 0.01567 -0.00010 0.00000 -0.01359 -0.01362 0.00205 D67 2.60979 -0.00038 0.00000 -0.01866 -0.01943 2.59037 D68 1.89870 0.00027 0.00000 0.02026 0.02092 1.91962 D69 -2.60324 0.00043 0.00000 0.01358 0.01425 -2.58899 D70 -0.00911 0.00016 0.00000 0.00850 0.00844 -0.00068 D71 2.27844 -0.00146 0.00000 -0.12003 -0.12092 2.15752 D72 -2.36481 -0.00087 0.00000 -0.10979 -0.11014 -2.47495 D73 0.31589 -0.00146 0.00000 -0.13154 -0.13252 0.18338 D74 -2.27402 0.00133 0.00000 0.11601 0.11681 -2.15721 D75 -0.30192 0.00124 0.00000 0.11879 0.11964 -0.18228 D76 2.35586 0.00091 0.00000 0.11737 0.11747 2.47333 D77 0.49640 -0.00137 0.00000 -0.20189 -0.20218 0.29422 D78 2.55951 -0.00022 0.00000 -0.18507 -0.18608 2.37343 D79 -1.59200 0.00011 0.00000 -0.19332 -0.19228 -1.78428 D80 -0.50169 0.00150 0.00000 0.20672 0.20704 -0.29465 D81 -2.56647 0.00042 0.00000 0.19193 0.19291 -2.37356 D82 1.58672 0.00007 0.00000 0.19840 0.19739 1.78410 Item Value Threshold Converged? Maximum Force 0.002666 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.360504 0.001800 NO RMS Displacement 0.055223 0.001200 NO Predicted change in Energy=-1.128311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107291 -1.366301 0.358442 2 1 0 -0.969134 -2.445081 0.305267 3 6 0 -0.786029 -0.705526 1.529850 4 1 0 -0.318146 -1.244527 2.349789 5 6 0 -0.788209 0.706294 1.530274 6 1 0 -0.322475 1.246264 2.350808 7 6 0 -1.111155 1.367232 0.359505 8 1 0 -0.975054 2.446304 0.306807 9 6 0 -2.116332 -0.779240 -0.606484 10 1 0 -3.113101 -1.138943 -0.316186 11 1 0 -1.948124 -1.173962 -1.617450 12 6 0 -2.115244 0.778215 -0.609301 13 1 0 -3.113501 1.140393 -0.327334 14 1 0 -1.939754 1.169238 -1.620531 15 6 0 0.717601 0.692672 -0.870934 16 1 0 0.389366 1.348687 -1.665414 17 6 0 0.716429 -0.690935 -0.872013 18 1 0 0.388399 -1.344185 -1.668957 19 8 0 1.783423 -1.145167 -0.098347 20 8 0 1.784829 1.143711 -0.095850 21 6 0 2.581049 -0.001381 0.174266 22 1 0 2.880002 -0.002976 1.226420 23 1 0 3.467853 -0.000918 -0.483282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088890 0.000000 3 C 1.382762 2.135224 0.000000 4 H 2.145471 2.458697 1.087077 0.000000 5 C 2.402219 3.385933 1.411822 2.167549 0.000000 6 H 3.378011 4.269478 2.167565 2.490795 1.087084 7 C 2.733536 3.815344 2.402445 3.378074 1.382691 8 H 3.815247 4.891389 3.386088 4.269372 2.135279 9 C 1.514558 2.218643 2.517749 3.491348 2.921721 10 H 2.128400 2.586270 3.001826 3.863980 3.495631 11 H 2.155955 2.504198 3.387535 4.289615 3.845638 12 C 2.559579 3.541136 2.923058 4.009646 2.518725 13 H 3.283090 4.225413 3.503380 4.546300 3.007678 14 H 3.322392 4.208813 3.843270 4.921313 3.386436 15 C 3.013464 3.751536 3.159055 3.898535 2.834335 16 H 3.702314 4.485731 3.976311 4.831893 3.465800 17 C 2.301324 2.702617 2.833114 3.428822 3.160248 18 H 2.519509 2.636746 3.466920 4.081600 3.977933 19 O 2.934925 3.070709 3.073499 3.227977 3.562809 20 O 3.856281 4.541436 3.559760 4.013395 3.075084 21 C 3.937102 4.311918 3.697383 3.831924 3.700197 22 H 4.302389 4.650619 3.745054 3.609925 3.748488 23 H 4.848166 5.126656 4.758643 4.889442 4.761158 6 7 8 9 10 6 H 0.000000 7 C 2.145213 0.000000 8 H 2.458434 1.088896 0.000000 9 C 4.008262 2.559464 3.541292 0.000000 10 H 4.537583 3.277996 4.220587 1.098730 0.000000 11 H 4.924155 3.326641 4.213782 1.098250 1.746908 12 C 3.492183 1.514504 2.218515 1.557458 2.181085 13 H 3.869558 2.128989 2.584665 2.181115 2.279363 14 H 4.288713 2.155533 2.505230 2.203642 2.899269 15 C 3.430430 2.305073 2.706913 3.204315 4.282153 16 H 4.080104 2.520358 2.637433 3.453683 4.502887 17 C 3.901107 3.015419 3.754063 2.846548 3.895504 18 H 4.834696 3.703391 4.486697 2.778793 3.759337 19 O 4.018969 3.860099 4.546648 3.949708 4.901371 20 O 3.230695 2.940074 3.078284 4.379217 5.408214 21 C 3.837239 3.942053 4.319096 4.824937 5.827343 22 H 3.616726 4.307940 4.658982 5.378241 6.291847 23 H 4.894295 4.852777 5.133474 5.639511 6.680717 11 12 13 14 15 11 H 0.000000 12 C 2.203472 0.000000 13 H 2.894606 1.098725 0.000000 14 H 2.343218 1.098309 1.746675 0.000000 15 C 3.338817 2.846187 3.895292 2.801883 0.000000 16 H 3.439465 2.777387 3.755518 2.336453 1.081338 17 C 2.808707 3.200904 4.280046 3.328037 1.383607 18 H 2.343282 3.449011 4.498487 3.426359 2.212239 19 O 4.029013 4.377222 5.408889 4.640643 2.260646 20 O 4.649926 3.950669 4.903798 4.024652 1.393976 21 C 5.009850 4.824615 5.829506 5.002929 2.246461 22 H 5.724474 5.378904 6.296310 5.719201 3.091730 23 H 5.656428 5.638608 6.681402 5.648435 2.862731 16 17 18 19 20 16 H 0.000000 17 C 2.212807 0.000000 18 H 2.692875 1.081415 0.000000 19 O 3.258589 1.394045 2.110098 0.000000 20 O 2.110181 2.260494 3.257961 2.288880 0.000000 21 C 3.163950 2.246551 3.163591 1.420835 1.420620 22 H 4.048822 3.091562 4.048473 2.064484 2.064628 23 H 3.563139 2.863140 3.562756 2.072386 2.071919 21 22 23 21 C 0.000000 22 H 1.093802 0.000000 23 H 1.103989 1.807941 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102315 1.366465 0.288027 2 1 0 0.962129 2.445230 0.240104 3 6 0 0.815934 0.704272 1.467653 4 1 0 0.372083 1.242153 2.301569 5 6 0 0.818816 -0.707546 1.466483 6 1 0 0.377656 -1.248635 2.299762 7 6 0 1.107544 -1.367065 0.286016 8 1 0 0.970480 -2.446150 0.236170 9 6 0 2.082854 0.780960 -0.706765 10 1 0 3.087547 1.140871 -0.445491 11 1 0 1.884821 1.176675 -1.711925 12 6 0 2.082445 -0.776491 -0.711237 13 1 0 3.088733 -1.138451 -0.459115 14 1 0 1.877509 -1.166525 -1.717297 15 6 0 -0.756906 -0.692141 -0.889428 16 1 0 -0.451836 -1.347137 -1.693919 17 6 0 -0.756441 0.691466 -0.889041 18 1 0 -0.452289 1.345738 -1.694572 19 8 0 -1.800464 1.144316 -0.083867 20 8 0 -1.800679 -1.144563 -0.083810 21 6 0 -2.589176 -0.000176 0.210826 22 1 0 -2.857086 0.000140 1.271310 23 1 0 -3.494919 -0.000396 -0.420382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522296 0.9973050 0.9259792 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 648.8381994314 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002184 0.001348 0.000848 Ang= 0.31 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=164757679. 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) = -500.490576885 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -0.000004454 0.000074180 0.000115634 2 1 0.000034238 -0.000007651 0.000037865 3 6 0.000083916 0.000093481 -0.000089016 4 1 -0.000010351 0.000006204 0.000009908 5 6 0.000032933 -0.000077737 -0.000137147 6 1 -0.000013783 -0.000005148 0.000014224 7 6 0.000076985 -0.000102998 0.000098668 8 1 0.000027796 0.000006659 0.000053347 9 6 -0.000035902 -0.000066983 -0.000005248 10 1 -0.000009206 -0.000006704 -0.000035543 11 1 0.000014119 -0.000020086 -0.000018098 12 6 -0.000030574 0.000073381 -0.000002330 13 1 -0.000007464 0.000006159 -0.000010349 14 1 -0.000009033 0.000017980 -0.000018830 15 6 0.000958550 -0.000336885 0.000373593 16 1 -0.000055333 0.000004569 0.000043535 17 6 0.000809414 0.000327805 0.000287221 18 1 -0.000091381 -0.000012556 0.000067639 19 8 -0.000825835 0.000202052 0.000143030 20 8 -0.001039581 -0.000067906 0.000149371 21 6 -0.000278186 -0.000107881 -0.001219632 22 1 -0.000226172 0.000028461 -0.000128414 23 1 0.000599306 -0.000028395 0.000270574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219632 RMS 0.000296876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959095 RMS 0.000149906 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 --- -0.03892 0.00022 0.00189 0.00405 0.00442 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09534 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18600 0.18980 Eigenvalues --- 0.23124 0.25513 0.25779 0.25890 0.28657 Eigenvalues --- 0.29152 0.29884 0.30411 0.31510 0.31910 Eigenvalues --- 0.31963 0.32745 0.33964 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37265 0.38792 0.39082 Eigenvalues --- 0.41526 0.41589 0.43838 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 -0.56241 -0.56132 0.17450 -0.17444 -0.15658 D72 R18 D4 D30 D12 1 0.15620 0.12390 -0.11775 0.11757 0.11208 RFO step: Lambda0=5.681159288D-07 Lambda=-2.09201475D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00537052 RMS(Int)= 0.00001901 Iteration 2 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R2 2.61304 -0.00008 0.00000 -0.00048 -0.00048 2.61256 R3 2.86210 0.00002 0.00000 -0.00024 -0.00024 2.86185 R4 4.34887 -0.00003 0.00000 0.00937 0.00937 4.35824 R5 2.05428 0.00000 0.00000 0.00005 0.00005 2.05433 R6 2.66796 -0.00015 0.00000 -0.00074 -0.00073 2.66722 R7 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05427 R8 2.61291 -0.00012 0.00000 0.00068 0.00068 2.61359 R9 2.05772 0.00001 0.00000 0.00008 0.00008 2.05779 R10 2.86200 0.00002 0.00000 0.00067 0.00067 2.86267 R11 4.35596 -0.00004 0.00000 -0.01591 -0.01591 4.34004 R12 2.07630 0.00000 0.00000 0.00006 0.00006 2.07636 R13 2.07539 0.00002 0.00000 0.00023 0.00023 2.07563 R14 2.94317 0.00002 0.00000 0.00037 0.00036 2.94353 R15 2.07629 0.00001 0.00000 -0.00008 -0.00008 2.07621 R16 2.07550 0.00002 0.00000 -0.00004 -0.00004 2.07546 R17 2.04343 -0.00001 0.00000 0.00030 0.00030 2.04373 R18 2.61464 -0.00031 0.00000 -0.00041 -0.00042 2.61422 R19 2.63423 -0.00096 0.00000 -0.00139 -0.00139 2.63284 R20 2.04358 -0.00001 0.00000 -0.00026 -0.00026 2.04332 R21 2.63436 -0.00086 0.00000 -0.00411 -0.00411 2.63026 R22 2.68499 -0.00022 0.00000 -0.00003 -0.00003 2.68496 R23 2.68458 -0.00008 0.00000 -0.00058 -0.00058 2.68400 R24 2.06699 -0.00019 0.00000 -0.00044 -0.00044 2.06654 R25 2.08624 0.00032 0.00000 0.00096 0.00096 2.08720 A1 2.07753 -0.00002 0.00000 -0.00022 -0.00022 2.07730 A2 2.02354 -0.00003 0.00000 0.00038 0.00038 2.02391 A3 1.73563 0.00001 0.00000 0.00037 0.00038 1.73600 A4 2.10515 0.00006 0.00000 0.00219 0.00217 2.10732 A5 1.69975 -0.00007 0.00000 -0.00294 -0.00294 1.69681 A6 1.64443 0.00004 0.00000 -0.00297 -0.00297 1.64146 A7 2.09674 0.00001 0.00000 -0.00028 -0.00028 2.09647 A8 2.06890 0.00000 0.00000 0.00064 0.00063 2.06953 A9 2.09009 -0.00001 0.00000 0.00005 0.00005 2.09014 A10 2.09010 -0.00001 0.00000 0.00035 0.00035 2.09046 A11 2.06930 0.00001 0.00000 -0.00101 -0.00101 2.06829 A12 2.09641 0.00000 0.00000 0.00067 0.00067 2.09708 A13 2.07771 -0.00002 0.00000 -0.00089 -0.00089 2.07682 A14 2.10666 0.00005 0.00000 -0.00210 -0.00212 2.10454 A15 1.69794 -0.00006 0.00000 0.00332 0.00332 1.70126 A16 2.02341 -0.00002 0.00000 0.00002 0.00002 2.02343 A17 1.73656 0.00001 0.00000 -0.00061 -0.00061 1.73595 A18 1.64156 0.00005 0.00000 0.00444 0.00445 1.64601 A19 1.88512 0.00003 0.00000 0.00139 0.00140 1.88652 A20 1.92316 0.00001 0.00000 -0.00053 -0.00052 1.92263 A21 1.96958 -0.00006 0.00000 -0.00046 -0.00049 1.96909 A22 1.83848 -0.00002 0.00000 -0.00062 -0.00062 1.83786 A23 1.90550 0.00001 0.00000 -0.00011 -0.00010 1.90540 A24 1.93653 0.00003 0.00000 0.00036 0.00037 1.93690 A25 1.96950 -0.00004 0.00000 -0.00027 -0.00030 1.96920 A26 1.88598 0.00002 0.00000 -0.00063 -0.00062 1.88536 A27 1.92258 0.00001 0.00000 0.00039 0.00040 1.92298 A28 1.90555 0.00001 0.00000 0.00015 0.00016 1.90571 A29 1.93671 0.00002 0.00000 -0.00016 -0.00016 1.93655 A30 1.83807 -0.00001 0.00000 0.00056 0.00055 1.83862 A31 1.54462 0.00001 0.00000 0.00409 0.00410 1.54873 A32 1.86752 0.00000 0.00000 0.00312 0.00312 1.87063 A33 1.78842 -0.00025 0.00000 -0.00204 -0.00203 1.78639 A34 2.22162 0.00000 0.00000 -0.00259 -0.00260 2.21902 A35 2.03155 -0.00006 0.00000 -0.00025 -0.00025 2.03129 A36 1.90143 0.00016 0.00000 -0.00023 -0.00024 1.90120 A37 1.86892 0.00002 0.00000 -0.00291 -0.00292 1.86599 A38 1.54716 -0.00001 0.00000 -0.00515 -0.00514 1.54202 A39 1.78666 -0.00023 0.00000 -0.00077 -0.00076 1.78590 A40 2.22044 0.00002 0.00000 0.00214 0.00212 2.22256 A41 1.90155 0.00011 0.00000 0.00091 0.00090 1.90245 A42 2.03122 -0.00003 0.00000 0.00192 0.00190 2.03312 A43 1.84820 -0.00019 0.00000 -0.00092 -0.00092 1.84728 A44 1.84836 -0.00022 0.00000 -0.00060 -0.00061 1.84775 A45 1.87314 0.00002 0.00000 -0.00001 -0.00002 1.87312 A46 1.91434 -0.00025 0.00000 -0.00297 -0.00297 1.91137 A47 1.91452 0.00034 0.00000 0.00359 0.00358 1.91810 A48 1.91480 -0.00029 0.00000 -0.00215 -0.00216 1.91265 A49 1.91413 0.00039 0.00000 0.00394 0.00393 1.91806 A50 1.93198 -0.00020 0.00000 -0.00231 -0.00231 1.92968 D1 0.09659 -0.00002 0.00000 -0.00469 -0.00469 0.09190 D2 2.98804 -0.00001 0.00000 -0.00285 -0.00284 2.98519 D3 2.81023 -0.00001 0.00000 0.00157 0.00157 2.81180 D4 -0.58151 0.00001 0.00000 0.00341 0.00342 -0.57809 D5 -1.73849 0.00001 0.00000 -0.00328 -0.00328 -1.74177 D6 1.15296 0.00002 0.00000 -0.00143 -0.00143 1.15152 D7 1.17264 0.00000 0.00000 -0.00555 -0.00555 1.16709 D8 -0.82706 0.00000 0.00000 -0.00531 -0.00531 -0.83237 D9 -3.00246 0.00000 0.00000 -0.00503 -0.00503 -3.00749 D10 -1.55361 -0.00002 0.00000 -0.01147 -0.01147 -1.56508 D11 2.72988 -0.00002 0.00000 -0.01122 -0.01123 2.71865 D12 0.55448 -0.00002 0.00000 -0.01095 -0.01095 0.54353 D13 2.96407 0.00002 0.00000 -0.00659 -0.00659 2.95748 D14 0.96437 0.00002 0.00000 -0.00634 -0.00634 0.95803 D15 -1.21102 0.00002 0.00000 -0.00607 -0.00606 -1.21709 D16 -3.10952 0.00003 0.00000 -0.00372 -0.00372 -3.11323 D17 0.92681 0.00001 0.00000 -0.00345 -0.00346 0.92335 D18 -1.11056 0.00006 0.00000 -0.00415 -0.00415 -1.11472 D19 -0.99458 -0.00001 0.00000 -0.00466 -0.00466 -0.99924 D20 3.04174 -0.00003 0.00000 -0.00439 -0.00440 3.03735 D21 1.00437 0.00002 0.00000 -0.00509 -0.00509 0.99928 D22 1.12835 0.00004 0.00000 -0.00350 -0.00350 1.12485 D23 -1.11851 0.00002 0.00000 -0.00323 -0.00324 -1.12175 D24 3.12730 0.00008 0.00000 -0.00393 -0.00394 3.12336 D25 -2.89301 -0.00002 0.00000 -0.00125 -0.00125 -2.89426 D26 -0.00023 -0.00001 0.00000 -0.00112 -0.00112 -0.00135 D27 -0.00059 0.00000 0.00000 0.00054 0.00054 -0.00005 D28 2.89219 0.00001 0.00000 0.00067 0.00067 2.89286 D29 -2.98667 0.00001 0.00000 -0.00215 -0.00215 -2.98881 D30 0.57874 0.00000 0.00000 0.00576 0.00575 0.58450 D31 -1.15154 -0.00003 0.00000 -0.00109 -0.00109 -1.15263 D32 -0.09481 0.00002 0.00000 -0.00206 -0.00206 -0.09688 D33 -2.81259 0.00001 0.00000 0.00584 0.00584 -2.80675 D34 1.74031 -0.00002 0.00000 -0.00101 -0.00101 1.73930 D35 -0.54499 0.00001 0.00000 -0.01306 -0.01306 -0.55805 D36 1.56370 0.00001 0.00000 -0.01347 -0.01347 1.55023 D37 -2.72011 0.00001 0.00000 -0.01295 -0.01295 -2.73306 D38 3.00788 0.00001 0.00000 -0.00520 -0.00520 3.00269 D39 -1.16662 0.00001 0.00000 -0.00561 -0.00561 -1.17222 D40 0.83276 0.00001 0.00000 -0.00509 -0.00508 0.82768 D41 1.21690 -0.00002 0.00000 -0.00680 -0.00681 1.21009 D42 -2.95760 -0.00002 0.00000 -0.00721 -0.00722 -2.96481 D43 -0.95822 -0.00002 0.00000 -0.00669 -0.00669 -0.96491 D44 -3.03845 0.00003 0.00000 -0.00506 -0.00505 -3.04350 D45 0.99786 0.00003 0.00000 -0.00448 -0.00448 0.99338 D46 -1.00119 -0.00005 0.00000 -0.00452 -0.00452 -1.00571 D47 -0.92358 -0.00001 0.00000 -0.00524 -0.00523 -0.92881 D48 3.11273 -0.00001 0.00000 -0.00466 -0.00466 3.10806 D49 1.11367 -0.00009 0.00000 -0.00470 -0.00470 1.10897 D50 1.12112 -0.00002 0.00000 -0.00431 -0.00431 1.11681 D51 -1.12576 -0.00003 0.00000 -0.00373 -0.00374 -1.12950 D52 -3.12481 -0.00010 0.00000 -0.00378 -0.00378 -3.12859 D53 -0.00597 0.00001 0.00000 0.01465 0.01465 0.00868 D54 -2.10346 0.00000 0.00000 0.01552 0.01552 -2.08795 D55 2.16141 0.00000 0.00000 0.01484 0.01484 2.17625 D56 2.09046 0.00002 0.00000 0.01603 0.01603 2.10649 D57 -0.00704 0.00001 0.00000 0.01690 0.01690 0.00986 D58 -2.02535 0.00001 0.00000 0.01622 0.01622 -2.00913 D59 -2.17404 0.00002 0.00000 0.01542 0.01542 -2.15862 D60 2.01165 0.00001 0.00000 0.01629 0.01629 2.02794 D61 -0.00666 0.00001 0.00000 0.01561 0.01561 0.00895 D62 -0.00197 0.00000 0.00000 0.00537 0.00537 0.00340 D63 1.77261 0.00001 0.00000 -0.00297 -0.00298 1.76962 D64 -1.92227 0.00020 0.00000 0.00723 0.00723 -1.91503 D65 -1.77252 -0.00002 0.00000 -0.00153 -0.00152 -1.77404 D66 0.00205 -0.00001 0.00000 -0.00987 -0.00987 -0.00782 D67 2.59037 0.00018 0.00000 0.00033 0.00034 2.59071 D68 1.91962 -0.00022 0.00000 0.00442 0.00442 1.92404 D69 -2.58899 -0.00020 0.00000 -0.00393 -0.00394 -2.59292 D70 -0.00068 -0.00002 0.00000 0.00628 0.00628 0.00560 D71 2.15752 0.00015 0.00000 -0.00098 -0.00099 2.15653 D72 -2.47495 0.00002 0.00000 0.00259 0.00260 -2.47235 D73 0.18338 0.00020 0.00000 -0.00346 -0.00345 0.17993 D74 -2.15721 -0.00014 0.00000 -0.00312 -0.00311 -2.16033 D75 -0.18228 -0.00018 0.00000 -0.00640 -0.00641 -0.18868 D76 2.47333 -0.00001 0.00000 0.00268 0.00269 2.47602 D77 0.29422 0.00030 0.00000 0.00425 0.00426 0.29848 D78 2.37343 -0.00018 0.00000 0.00002 0.00002 2.37345 D79 -1.78428 -0.00036 0.00000 -0.00246 -0.00246 -1.78674 D80 -0.29465 -0.00031 0.00000 -0.00051 -0.00051 -0.29516 D81 -2.37356 0.00014 0.00000 0.00426 0.00426 -2.36930 D82 1.78410 0.00032 0.00000 0.00598 0.00598 1.79009 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.026102 0.001800 NO RMS Displacement 0.005370 0.001200 NO Predicted change in Energy=-1.022887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111366 -1.367418 0.359517 2 1 0 -0.974528 -2.446417 0.306884 3 6 0 -0.787048 -0.706517 1.529711 4 1 0 -0.322167 -1.246853 2.350516 5 6 0 -0.783891 0.704913 1.529291 6 1 0 -0.316736 1.243937 2.349623 7 6 0 -1.104013 1.365307 0.357013 8 1 0 -0.965673 2.444132 0.304278 9 6 0 -2.115110 -0.778381 -0.609517 10 1 0 -3.113720 -1.140296 -0.328318 11 1 0 -1.939289 -1.169272 -1.620812 12 6 0 -2.115836 0.779265 -0.606091 13 1 0 -3.111774 1.139285 -0.313521 14 1 0 -1.949422 1.174375 -1.617243 15 6 0 0.715004 0.690843 -0.872168 16 1 0 0.386963 1.342442 -1.670568 17 6 0 0.718580 -0.692539 -0.871248 18 1 0 0.388653 -1.349813 -1.663904 19 8 0 1.781817 -1.142484 -0.093829 20 8 0 1.781751 1.146111 -0.100223 21 6 0 2.579003 0.002907 0.173201 22 1 0 2.874145 0.005120 1.226184 23 1 0 3.470062 0.001219 -0.479432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088914 0.000000 3 C 1.382508 2.134880 0.000000 4 H 2.145099 2.457837 1.087105 0.000000 5 C 2.402118 3.385485 1.411433 2.167254 0.000000 6 H 3.378038 4.268980 2.167422 2.490797 1.087072 7 C 2.732736 3.814253 2.401696 3.377680 1.383053 8 H 3.814734 4.890559 3.385289 4.269024 2.135085 9 C 1.514428 2.218798 2.518971 3.492264 2.923492 10 H 2.129348 2.585648 3.008960 3.870436 3.504798 11 H 2.155556 2.505569 3.386385 4.288654 3.843262 12 C 2.559219 3.541346 2.921451 4.007982 2.517829 13 H 3.276916 4.220188 3.494116 4.535709 3.000612 14 H 3.327255 4.214596 3.846062 4.924776 3.388146 15 C 3.014816 3.753277 3.158765 3.900780 2.830882 16 H 3.702645 4.485469 3.977225 4.834918 3.466474 17 C 2.306284 2.707527 2.834028 3.430770 3.157987 18 H 2.518849 2.635301 3.463421 4.078166 3.974073 19 O 2.937112 3.075427 3.070019 3.226835 3.553907 20 O 3.859963 4.546325 3.561972 4.019810 3.071237 21 C 3.940980 4.317944 3.697796 3.836585 3.693352 22 H 4.303402 4.654829 3.742043 3.612198 3.736685 23 H 4.854532 5.134549 4.760308 4.893597 4.756709 6 7 8 9 10 6 H 0.000000 7 C 2.145934 0.000000 8 H 2.458663 1.088937 0.000000 9 C 4.010042 2.559667 3.541302 0.000000 10 H 4.547423 3.284303 4.226395 1.098762 0.000000 11 H 4.921444 3.321681 4.208395 1.098374 1.746617 12 C 3.491264 1.514859 2.218880 1.557650 2.181203 13 H 3.862063 2.128804 2.586514 2.181376 2.279631 14 H 4.290284 2.156121 2.504454 2.203683 2.893894 15 C 3.427877 2.296652 2.698652 3.199555 4.278782 16 H 4.082503 2.516867 2.635026 3.447332 4.496711 17 C 3.898183 3.010847 3.749303 2.847046 3.896381 18 H 4.830478 3.699194 4.483521 2.776166 3.754238 19 O 4.008665 3.849714 4.535528 3.947727 4.901151 20 O 3.227223 2.929974 3.065423 4.375909 5.407894 21 C 3.829135 3.931225 4.305983 4.822629 5.827995 22 H 3.602570 4.293171 4.641433 5.373671 6.291501 23 H 4.887509 4.845879 5.124234 5.640820 6.683718 11 12 13 14 15 11 H 0.000000 12 C 2.204001 0.000000 13 H 2.900546 1.098684 0.000000 14 H 2.343671 1.098287 1.746993 0.000000 15 C 3.326525 2.844692 3.893253 2.808578 0.000000 16 H 3.423833 2.777460 3.758193 2.343030 1.081497 17 C 2.802389 3.204750 4.282318 3.340675 1.383387 18 H 2.335330 3.453173 4.502459 3.440973 2.213058 19 O 4.022317 4.375755 5.403885 4.648739 2.259423 20 O 4.638893 3.947361 4.898176 4.027878 1.393239 21 C 5.000744 4.821984 5.823504 5.008459 2.245115 22 H 5.714345 5.371819 6.283968 5.720056 3.087910 23 H 5.651007 5.641246 6.681564 5.660541 2.867083 16 17 18 19 20 16 H 0.000000 17 C 2.211341 0.000000 18 H 2.692264 1.081279 0.000000 19 O 3.256775 1.391872 2.109273 0.000000 20 O 2.109492 2.259523 3.258137 2.288604 0.000000 21 C 3.162100 2.244035 3.162663 1.420820 1.420313 22 H 4.045451 3.087461 4.045507 2.062185 2.062655 23 H 3.566957 2.864520 3.566980 2.075311 2.074843 21 22 23 21 C 0.000000 22 H 1.093567 0.000000 23 H 1.104499 1.806726 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108769 1.367160 0.282979 2 1 0 0.971929 2.446162 0.230403 3 6 0 0.817798 0.710981 1.464543 4 1 0 0.377781 1.254972 2.296563 5 6 0 0.812703 -0.700435 1.469388 6 1 0 0.368924 -1.235795 2.304957 7 6 0 1.097614 -1.365542 0.290705 8 1 0 0.956321 -2.444347 0.245978 9 6 0 2.083033 0.773139 -0.712733 10 1 0 3.089909 1.134600 -0.462086 11 1 0 1.878341 1.160621 -1.719899 12 6 0 2.081730 -0.784483 -0.703621 13 1 0 3.085282 -1.144908 -0.438885 14 1 0 1.885372 -1.183009 -1.708039 15 6 0 -0.755540 -0.692859 -0.887400 16 1 0 -0.451803 -1.347829 -1.692629 17 6 0 -0.757197 0.690521 -0.891446 18 1 0 -0.449619 1.344432 -1.695785 19 8 0 -1.796705 1.144845 -0.085022 20 8 0 -1.799950 -1.143756 -0.083029 21 6 0 -2.587331 0.001604 0.209324 22 1 0 -2.851655 0.003641 1.270463 23 1 0 -3.497033 0.002239 -0.417062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529448 0.9986116 0.9271060 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 649.0835153568 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002154 0.000179 0.000845 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490584262 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 0.000113605 -0.000061839 -0.000077873 2 1 -0.000048623 -0.000010088 0.000036348 3 6 -0.000040176 0.000007002 0.000084532 4 1 0.000002157 -0.000001742 -0.000005838 5 6 0.000032536 0.000045125 -0.000084514 6 1 0.000038876 -0.000007049 -0.000020228 7 6 -0.000101038 -0.000032706 0.000100594 8 1 0.000028156 -0.000006021 -0.000009893 9 6 -0.000070718 0.000015613 -0.000011409 10 1 0.000013903 -0.000007241 0.000003621 11 1 0.000000686 0.000007277 0.000008302 12 6 0.000102152 0.000026180 -0.000010136 13 1 -0.000007030 0.000002468 -0.000005426 14 1 0.000005723 -0.000002534 -0.000005321 15 6 0.000179215 -0.000004189 -0.000281609 16 1 -0.000045550 0.000006846 0.000029369 17 6 -0.000412201 0.000045058 -0.000014842 18 1 0.000017151 0.000025688 -0.000048198 19 8 0.000262066 0.000049016 0.000069826 20 8 -0.000203306 -0.000036480 0.000108860 21 6 0.000127764 -0.000068070 0.000133918 22 1 0.000030567 0.000030808 0.000030062 23 1 -0.000025915 -0.000023122 -0.000030145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412201 RMS 0.000089380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289696 RMS 0.000037016 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 --- -0.03893 -0.00008 0.00254 0.00401 0.00470 Eigenvalues --- 0.01344 0.01445 0.01500 0.01603 0.02304 Eigenvalues --- 0.02372 0.02528 0.02838 0.03216 0.03503 Eigenvalues --- 0.03608 0.04080 0.04362 0.04645 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07204 0.07503 Eigenvalues --- 0.07548 0.07945 0.08524 0.09194 0.09441 Eigenvalues --- 0.09551 0.10145 0.10659 0.10958 0.11804 Eigenvalues --- 0.11868 0.12633 0.14564 0.18600 0.18980 Eigenvalues --- 0.23121 0.25515 0.25792 0.25892 0.28657 Eigenvalues --- 0.29170 0.29885 0.30411 0.31510 0.31911 Eigenvalues --- 0.31969 0.32751 0.33969 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37325 0.38792 0.39094 Eigenvalues --- 0.41530 0.41593 0.43838 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 -0.56290 -0.56099 0.17467 -0.17423 -0.15649 D72 R18 D4 D30 D12 1 0.15625 0.12378 -0.11810 0.11705 0.11230 RFO step: Lambda0=7.331750589D-10 Lambda=-7.87154187D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.232 Iteration 1 RMS(Cart)= 0.12787071 RMS(Int)= 0.08690820 Iteration 2 RMS(Cart)= 0.06777588 RMS(Int)= 0.02153676 Iteration 3 RMS(Cart)= 0.01748699 RMS(Int)= 0.00588788 Iteration 4 RMS(Cart)= 0.00043914 RMS(Int)= 0.00587095 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00587095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05775 0.00000 0.00000 0.00197 0.00197 2.05972 R2 2.61256 0.00005 0.00000 0.00847 0.00859 2.62115 R3 2.86185 0.00004 0.00000 0.00191 0.00224 2.86409 R4 4.35824 -0.00002 0.00000 -0.03826 -0.03843 4.31981 R5 2.05433 0.00000 0.00000 -0.00133 -0.00133 2.05300 R6 2.66722 0.00001 0.00000 0.00089 0.00076 2.66798 R7 2.05427 0.00000 0.00000 0.00071 0.00071 2.05498 R8 2.61359 -0.00006 0.00000 -0.00949 -0.00967 2.60392 R9 2.05779 0.00000 0.00000 -0.00200 -0.00200 2.05579 R10 2.86267 -0.00004 0.00000 -0.00313 -0.00198 2.86069 R11 4.34004 -0.00004 0.00000 0.01570 0.01482 4.35487 R12 2.07636 -0.00001 0.00000 -0.00255 -0.00255 2.07381 R13 2.07563 -0.00001 0.00000 0.00457 0.00457 2.08020 R14 2.94353 0.00003 0.00000 0.00066 0.00237 2.94591 R15 2.07621 0.00001 0.00000 0.00263 0.00263 2.07884 R16 2.07546 0.00000 0.00000 -0.00537 -0.00537 2.07009 R17 2.04373 0.00000 0.00000 -0.00163 -0.00163 2.04211 R18 2.61422 -0.00006 0.00000 -0.00199 -0.00716 2.60706 R19 2.63284 0.00001 0.00000 0.00647 0.00566 2.63850 R20 2.04332 0.00002 0.00000 0.00191 0.00191 2.04523 R21 2.63026 0.00029 0.00000 0.02188 0.02040 2.65066 R22 2.68496 -0.00001 0.00000 -0.00476 -0.00219 2.68277 R23 2.68400 0.00009 0.00000 0.00551 0.00864 2.69264 R24 2.06654 0.00004 0.00000 0.00190 0.00190 2.06844 R25 2.08720 0.00000 0.00000 0.00037 0.00037 2.08757 A1 2.07730 -0.00001 0.00000 -0.01354 -0.01337 2.06394 A2 2.02391 0.00001 0.00000 -0.01879 -0.00884 2.01507 A3 1.73600 0.00004 0.00000 0.05025 0.05296 1.78896 A4 2.10732 -0.00001 0.00000 0.04751 0.03694 2.14425 A5 1.69681 -0.00002 0.00000 -0.02145 -0.01635 1.68046 A6 1.64146 -0.00001 0.00000 -0.06382 -0.07122 1.57024 A7 2.09647 0.00000 0.00000 -0.01393 -0.01096 2.08550 A8 2.06953 -0.00002 0.00000 0.00363 -0.00355 2.06598 A9 2.09014 0.00001 0.00000 -0.00026 0.00300 2.09314 A10 2.09046 -0.00001 0.00000 -0.00114 0.00270 2.09316 A11 2.06829 0.00002 0.00000 -0.00331 -0.01103 2.05726 A12 2.09708 -0.00001 0.00000 0.00977 0.01337 2.11045 A13 2.07682 -0.00001 0.00000 0.00950 0.00972 2.08653 A14 2.10454 0.00002 0.00000 -0.04454 -0.05360 2.05094 A15 1.70126 -0.00001 0.00000 0.00735 0.01210 1.71336 A16 2.02343 0.00000 0.00000 0.02086 0.02987 2.05330 A17 1.73595 -0.00001 0.00000 -0.04200 -0.04050 1.69545 A18 1.64601 -0.00001 0.00000 0.06737 0.06060 1.70661 A19 1.88652 0.00000 0.00000 0.03477 0.04600 1.93252 A20 1.92263 0.00000 0.00000 -0.02469 -0.01648 1.90616 A21 1.96909 -0.00002 0.00000 -0.00844 -0.03968 1.92941 A22 1.83786 0.00000 0.00000 -0.01120 -0.01584 1.82201 A23 1.90540 0.00001 0.00000 0.00764 0.01899 1.92439 A24 1.93690 0.00000 0.00000 0.00314 0.00996 1.94686 A25 1.96920 0.00001 0.00000 0.00668 -0.02687 1.94233 A26 1.88536 -0.00001 0.00000 -0.03345 -0.02569 1.85966 A27 1.92298 0.00000 0.00000 0.02430 0.03702 1.96000 A28 1.90571 -0.00001 0.00000 -0.00579 0.00300 1.90872 A29 1.93655 0.00000 0.00000 -0.00411 0.00630 1.94285 A30 1.83862 0.00000 0.00000 0.01139 0.00658 1.84520 A31 1.54873 0.00000 0.00000 0.02353 0.02746 1.57619 A32 1.87063 0.00000 0.00000 -0.01050 -0.02049 1.85014 A33 1.78639 -0.00008 0.00000 -0.09195 -0.08597 1.70041 A34 2.21902 0.00002 0.00000 0.01679 0.01287 2.23189 A35 2.03129 0.00002 0.00000 0.00838 0.00874 2.04004 A36 1.90120 0.00000 0.00000 0.01226 0.01326 1.91446 A37 1.86599 0.00002 0.00000 0.01223 0.00041 1.86641 A38 1.54202 0.00002 0.00000 -0.00690 -0.00123 1.54079 A39 1.78590 0.00001 0.00000 0.05597 0.06157 1.84747 A40 2.22256 -0.00002 0.00000 -0.00792 -0.01167 2.21089 A41 1.90245 -0.00005 0.00000 -0.02140 -0.01816 1.88429 A42 2.03312 0.00005 0.00000 0.00053 -0.00017 2.03295 A43 1.84728 0.00005 0.00000 0.01005 0.00584 1.85312 A44 1.84775 0.00010 0.00000 -0.00180 -0.00458 1.84317 A45 1.87312 -0.00010 0.00000 -0.00992 -0.00931 1.86381 A46 1.91137 0.00006 0.00000 0.01174 0.01086 1.92223 A47 1.91810 -0.00001 0.00000 -0.00480 -0.00428 1.91382 A48 1.91265 0.00003 0.00000 0.00068 -0.00018 1.91247 A49 1.91806 0.00001 0.00000 -0.00299 -0.00247 1.91559 A50 1.92968 0.00001 0.00000 0.00493 0.00494 1.93461 D1 0.09190 0.00002 0.00000 0.03957 0.04080 0.13270 D2 2.98519 0.00000 0.00000 -0.00803 -0.00568 2.97951 D3 2.81180 0.00001 0.00000 0.07560 0.08060 2.89240 D4 -0.57809 0.00000 0.00000 0.02800 0.03412 -0.54397 D5 -1.74177 -0.00001 0.00000 -0.00274 -0.00771 -1.74948 D6 1.15152 -0.00003 0.00000 -0.05034 -0.05419 1.09733 D7 1.16709 -0.00002 0.00000 -0.33837 -0.33557 0.83151 D8 -0.83237 -0.00002 0.00000 -0.33127 -0.33302 -1.16539 D9 -3.00749 -0.00001 0.00000 -0.31029 -0.30627 2.96943 D10 -1.56508 -0.00001 0.00000 -0.37394 -0.37291 -1.93799 D11 2.71865 -0.00001 0.00000 -0.36684 -0.37036 2.34829 D12 0.54353 0.00000 0.00000 -0.34586 -0.34360 0.19993 D13 2.95748 0.00002 0.00000 -0.31799 -0.31337 2.64411 D14 0.95803 0.00002 0.00000 -0.31090 -0.31083 0.64720 D15 -1.21709 0.00003 0.00000 -0.28992 -0.28407 -1.50116 D16 -3.11323 0.00001 0.00000 -0.17053 -0.17541 2.99454 D17 0.92335 0.00002 0.00000 -0.16209 -0.16262 0.76073 D18 -1.11472 -0.00004 0.00000 -0.16541 -0.16793 -1.28265 D19 -0.99924 0.00000 0.00000 -0.17798 -0.18083 -1.18007 D20 3.03735 0.00001 0.00000 -0.16954 -0.16804 2.86931 D21 0.99928 -0.00004 0.00000 -0.17287 -0.17335 0.82593 D22 1.12485 -0.00001 0.00000 -0.14524 -0.15683 0.96802 D23 -1.12175 0.00000 0.00000 -0.13680 -0.14404 -1.26579 D24 3.12336 -0.00006 0.00000 -0.14012 -0.14935 2.97402 D25 -2.89426 0.00003 0.00000 0.10519 0.10459 -2.78967 D26 -0.00135 0.00003 0.00000 0.13034 0.13002 0.12866 D27 -0.00005 0.00001 0.00000 0.05578 0.05586 0.05582 D28 2.89286 0.00001 0.00000 0.08093 0.08129 2.97415 D29 -2.98881 0.00001 0.00000 -0.01401 -0.01484 -3.00365 D30 0.58450 -0.00003 0.00000 0.01772 0.01219 0.59668 D31 -1.15263 -0.00002 0.00000 -0.05630 -0.05250 -1.20513 D32 -0.09688 0.00000 0.00000 0.00963 0.00924 -0.08764 D33 -2.80675 -0.00003 0.00000 0.04136 0.03626 -2.77049 D34 1.73930 -0.00002 0.00000 -0.03266 -0.02842 1.71088 D35 -0.55805 0.00002 0.00000 -0.33654 -0.33430 -0.89235 D36 1.55023 0.00002 0.00000 -0.36248 -0.36316 1.18706 D37 -2.73306 0.00002 0.00000 -0.35467 -0.35064 -3.08370 D38 3.00269 -0.00001 0.00000 -0.30368 -0.30355 2.69913 D39 -1.17222 -0.00001 0.00000 -0.32962 -0.33241 -1.50464 D40 0.82768 -0.00001 0.00000 -0.32181 -0.31989 0.50779 D41 1.21009 0.00001 0.00000 -0.29495 -0.29664 0.91345 D42 -2.96481 0.00000 0.00000 -0.32090 -0.32551 2.99287 D43 -0.96491 0.00000 0.00000 -0.31308 -0.31298 -1.27789 D44 -3.04350 0.00002 0.00000 -0.14888 -0.15014 3.08955 D45 0.99338 0.00000 0.00000 -0.17344 -0.16951 0.82387 D46 -1.00571 0.00003 0.00000 -0.14265 -0.14280 -1.14851 D47 -0.92881 0.00000 0.00000 -0.14761 -0.14704 -1.07586 D48 3.10806 -0.00002 0.00000 -0.17217 -0.16642 2.94165 D49 1.10897 0.00001 0.00000 -0.14138 -0.13970 0.96927 D50 1.11681 0.00000 0.00000 -0.11809 -0.11082 1.00599 D51 -1.12950 -0.00002 0.00000 -0.14264 -0.13019 -1.25969 D52 -3.12859 0.00001 0.00000 -0.11185 -0.10348 3.05112 D53 0.00868 -0.00001 0.00000 0.46129 0.45607 0.46475 D54 -2.08795 -0.00001 0.00000 0.50322 0.50282 -1.58513 D55 2.17625 0.00000 0.00000 0.49517 0.48935 2.66560 D56 2.10649 -0.00001 0.00000 0.50503 0.50093 2.60741 D57 0.00986 -0.00001 0.00000 0.54695 0.54767 0.55753 D58 -2.00913 0.00000 0.00000 0.53891 0.53421 -1.47492 D59 -2.15862 -0.00001 0.00000 0.49775 0.49883 -1.65979 D60 2.02794 0.00000 0.00000 0.53967 0.54557 2.57351 D61 0.00895 0.00000 0.00000 0.53163 0.53211 0.54106 D62 0.00340 0.00001 0.00000 0.20554 0.20431 0.20772 D63 1.76962 0.00005 0.00000 0.20290 0.19769 1.96731 D64 -1.91503 0.00001 0.00000 0.14501 0.14164 -1.77340 D65 -1.77404 0.00001 0.00000 0.17482 0.17865 -1.59539 D66 -0.00782 0.00005 0.00000 0.17218 0.17202 0.16420 D67 2.59071 0.00001 0.00000 0.11429 0.11597 2.70668 D68 1.92404 -0.00008 0.00000 0.10029 0.10247 2.02651 D69 -2.59292 -0.00004 0.00000 0.09764 0.09585 -2.49708 D70 0.00560 -0.00007 0.00000 0.03975 0.03980 0.04540 D71 2.15653 0.00002 0.00000 -0.06344 -0.06950 2.08703 D72 -2.47235 -0.00002 0.00000 -0.08174 -0.08076 -2.55311 D73 0.17993 0.00006 0.00000 -0.01338 -0.01270 0.16722 D74 -2.16033 0.00005 0.00000 -0.08245 -0.07400 -2.23433 D75 -0.18868 0.00006 0.00000 -0.05078 -0.05194 -0.24062 D76 2.47602 0.00000 0.00000 -0.10359 -0.10476 2.37126 D77 0.29848 -0.00005 0.00000 0.04217 0.04388 0.34236 D78 2.37345 -0.00003 0.00000 0.04374 0.04422 2.41767 D79 -1.78674 0.00001 0.00000 0.05434 0.05463 -1.73210 D80 -0.29516 -0.00001 0.00000 -0.01610 -0.01781 -0.31296 D81 -2.36930 -0.00004 0.00000 -0.02479 -0.02531 -2.39461 D82 1.79009 -0.00008 0.00000 -0.02944 -0.02974 1.76035 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.925891 0.001800 NO RMS Displacement 0.187885 0.001200 NO Predicted change in Energy=-1.999225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196638 -1.354766 0.352384 2 1 0 -1.173675 -2.444374 0.337176 3 6 0 -0.871499 -0.707591 1.535334 4 1 0 -0.485455 -1.283778 2.371542 5 6 0 -0.705456 0.694205 1.509447 6 1 0 -0.146355 1.189021 2.300083 7 6 0 -1.026721 1.359584 0.346362 8 1 0 -0.789444 2.416894 0.250068 9 6 0 -2.022219 -0.705296 -0.740173 10 1 0 -3.007305 -1.182605 -0.818278 11 1 0 -1.547596 -0.896206 -1.714871 12 6 0 -2.182149 0.821767 -0.470562 13 1 0 -3.092372 0.994000 0.122732 14 1 0 -2.326139 1.377894 -1.403293 15 6 0 0.686175 0.560321 -0.971920 16 1 0 0.288876 1.095266 -1.822663 17 6 0 0.717902 -0.803840 -0.768581 18 1 0 0.476032 -1.571117 -1.492553 19 8 0 1.772317 -1.085437 0.112550 20 8 0 1.740438 1.163275 -0.283117 21 6 0 2.562368 0.092516 0.173177 22 1 0 2.874932 0.283914 1.204565 23 1 0 3.439389 -0.013778 -0.490062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089956 0.000000 3 C 1.387055 2.131504 0.000000 4 H 2.141919 2.441163 1.086400 0.000000 5 C 2.403817 3.382917 1.411833 2.168876 0.000000 6 H 3.371569 4.255579 2.169750 2.496964 1.087447 7 C 2.719670 3.806807 2.389762 3.373675 1.377937 8 H 3.794957 4.877208 3.379505 4.276451 2.135591 9 C 1.515611 2.214746 2.549921 3.518388 2.958591 10 H 2.163008 2.507855 3.213533 4.067544 3.773491 11 H 2.146391 2.597602 3.325134 4.239944 3.692538 12 C 2.527008 3.512426 2.842597 3.922963 2.473324 13 H 3.027086 3.943324 3.134188 4.128127 2.776729 14 H 3.438838 4.355128 3.885969 4.972121 3.402661 15 C 2.994382 3.768417 3.212519 3.994015 2.848113 16 H 3.597254 4.396932 3.984082 4.883727 3.500358 17 C 2.285945 2.737172 2.800622 3.396878 3.075630 18 H 2.499685 2.613813 3.424853 3.992274 3.942030 19 O 2.990777 3.252081 3.026028 3.199987 3.355265 20 O 3.920562 4.678884 3.691764 4.241448 3.068503 21 C 4.031980 4.518929 3.779826 4.002027 3.581385 22 H 4.470924 4.958541 3.889504 3.887376 3.616693 23 H 4.899052 5.279439 4.813249 5.020565 4.656073 6 7 8 9 10 6 H 0.000000 7 C 2.149689 0.000000 8 H 2.474631 1.087878 0.000000 9 C 4.043571 2.536790 3.499770 0.000000 10 H 4.851167 3.426635 4.360811 1.097414 0.000000 11 H 4.736191 3.099771 3.925865 1.100795 1.736851 12 C 3.457717 1.513811 2.236821 1.558906 2.195290 13 H 3.668502 2.109639 2.710040 2.185735 2.372835 14 H 4.301410 2.179475 2.484865 2.207210 2.713371 15 C 3.434294 2.304496 2.667878 2.998482 4.086954 16 H 4.146716 2.550554 2.684342 3.123295 4.130653 17 C 3.759672 2.994530 3.699036 2.742040 3.744743 18 H 4.731788 3.772119 4.532372 2.748996 3.569205 19 O 3.693205 3.723897 4.341412 3.907704 4.870387 20 O 3.198996 2.844635 2.873352 4.225879 5.322651 21 C 3.614310 3.810120 4.079619 4.742273 5.799153 22 H 3.338796 4.137206 4.346070 5.361216 6.390875 23 H 4.699915 4.746774 4.933456 5.510891 6.560011 11 12 13 14 15 11 H 0.000000 12 C 2.214135 0.000000 13 H 3.055486 1.100076 0.000000 14 H 2.423787 1.095444 1.750210 0.000000 15 C 2.768245 2.923524 3.957746 3.150959 0.000000 16 H 2.711128 2.830008 3.902263 2.663467 1.080636 17 C 2.456924 3.337919 4.306373 3.798553 1.379597 18 H 2.144761 3.719715 4.682144 4.069004 2.204143 19 O 3.794351 4.428910 5.290497 5.016285 2.250400 20 O 4.135524 3.941884 4.852774 4.223494 1.396236 21 C 4.629698 4.843206 5.726368 5.294804 2.247263 22 H 5.429047 5.354382 6.106005 5.920207 3.099056 23 H 5.210457 5.683327 6.637396 6.001004 2.853413 16 17 18 19 20 16 H 0.000000 17 C 2.213990 0.000000 18 H 2.693251 1.082290 0.000000 19 O 3.271255 1.402669 2.119574 0.000000 20 O 2.117040 2.269537 3.246284 2.283479 0.000000 21 C 3.187106 2.256638 3.145652 1.419659 1.424885 22 H 4.063260 3.119181 4.058363 2.069633 2.067257 23 H 3.596044 2.847501 3.494536 2.071407 2.077189 21 22 23 21 C 0.000000 22 H 1.094573 0.000000 23 H 1.104695 1.810799 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200137 1.366219 0.148979 2 1 0 1.188494 2.449718 0.031089 3 6 0 0.902725 0.838240 1.396659 4 1 0 0.547505 1.496068 2.184913 5 6 0 0.720885 -0.557353 1.508583 6 1 0 0.179809 -0.967604 2.357980 7 6 0 1.000848 -1.333998 0.405337 8 1 0 0.749468 -2.392375 0.416508 9 6 0 1.986403 0.605268 -0.899743 10 1 0 2.973878 1.059707 -1.050394 11 1 0 1.485602 0.709560 -1.874459 12 6 0 2.137657 -0.891482 -0.491028 13 1 0 3.062909 -1.019126 0.090164 14 1 0 2.248337 -1.535200 -1.370445 15 6 0 -0.741099 -0.639897 -0.934271 16 1 0 -0.374610 -1.258199 -1.741219 17 6 0 -0.752156 0.737682 -0.860495 18 1 0 -0.523272 1.429735 -1.660511 19 8 0 -1.777288 1.115542 0.019168 20 8 0 -1.781237 -1.160731 -0.162055 21 6 0 -2.577892 -0.040624 0.213445 22 1 0 -2.862246 -0.129410 1.266702 23 1 0 -3.472712 0.014320 -0.432023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9666194 1.0083073 0.9406125 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 651.2348908552 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= 1.16D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999404 0.033983 -0.000284 0.006089 Ang= 3.96 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=164757679. 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) = -500.486970638 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001207180 -0.003505175 0.002237702 2 1 0.001619419 0.000215334 -0.000531472 3 6 0.000682213 -0.000162759 -0.003028056 4 1 -0.000543330 -0.000199206 0.000462911 5 6 0.001743529 -0.001486615 0.003095748 6 1 -0.000228313 -0.000176225 0.000039452 7 6 -0.001857499 0.004449662 -0.001792563 8 1 -0.000623283 0.000292620 0.000370586 9 6 -0.001590009 0.006330603 0.000609782 10 1 -0.001455589 0.001215133 0.003205367 11 1 -0.002560522 0.001404469 -0.000466836 12 6 -0.000387621 -0.005925797 -0.002728494 13 1 -0.000826806 -0.002144568 -0.001212740 14 1 0.001900309 -0.000387666 -0.001262510 15 6 -0.000021137 0.004114556 0.004927037 16 1 0.001885362 0.000241145 -0.000248150 17 6 0.010757384 -0.002711850 0.001844179 18 1 -0.001081145 -0.000727473 0.001648436 19 8 -0.003911352 -0.000851560 -0.001947016 20 8 0.001953458 -0.000678129 -0.001620059 21 6 -0.003775313 0.000829815 -0.003579035 22 1 -0.000845053 -0.000854431 -0.000626475 23 1 0.000372478 0.000718117 0.000602206 ------------------------------------------------------------------- Cartesian Forces: Max 0.010757384 RMS 0.002488841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006857928 RMS 0.001329106 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 --- -0.03886 0.00128 0.00276 0.00406 0.00480 Eigenvalues --- 0.01344 0.01447 0.01500 0.01603 0.02302 Eigenvalues --- 0.02370 0.02526 0.02837 0.03216 0.03501 Eigenvalues --- 0.03565 0.04063 0.04361 0.04632 0.05175 Eigenvalues --- 0.05181 0.05463 0.07158 0.07190 0.07497 Eigenvalues --- 0.07539 0.07945 0.08514 0.09087 0.09430 Eigenvalues --- 0.09572 0.10129 0.10652 0.10960 0.11760 Eigenvalues --- 0.11843 0.12580 0.14392 0.18062 0.18938 Eigenvalues --- 0.23021 0.25353 0.25401 0.25725 0.28388 Eigenvalues --- 0.29060 0.29868 0.30382 0.31475 0.31873 Eigenvalues --- 0.31913 0.32751 0.33962 0.35268 0.35269 Eigenvalues --- 0.35969 0.36064 0.37305 0.38792 0.39092 Eigenvalues --- 0.41298 0.41418 0.43780 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 -0.56191 -0.56096 -0.17577 0.17366 0.15651 D76 R18 D4 D63 D30 1 -0.15581 0.12290 -0.12160 0.11580 0.11333 RFO step: Lambda0=4.617143667D-05 Lambda=-4.02966396D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05360554 RMS(Int)= 0.00206966 Iteration 2 RMS(Cart)= 0.00249283 RMS(Int)= 0.00062647 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00062646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05972 -0.00017 0.00000 -0.00159 -0.00159 2.05813 R2 2.62115 -0.00151 0.00000 -0.00299 -0.00306 2.61809 R3 2.86409 0.00321 0.00000 0.00360 0.00358 2.86767 R4 4.31981 0.00239 0.00000 0.06088 0.06070 4.38051 R5 2.05300 0.00027 0.00000 0.00139 0.00139 2.05439 R6 2.66798 0.00024 0.00000 -0.00018 -0.00055 2.66743 R7 2.05498 -0.00017 0.00000 -0.00085 -0.00085 2.05413 R8 2.60392 0.00325 0.00000 0.01631 0.01603 2.61995 R9 2.05579 0.00011 0.00000 0.00051 0.00051 2.05630 R10 2.86069 0.00290 0.00000 0.00584 0.00631 2.86700 R11 4.35487 0.00160 0.00000 -0.06477 -0.06473 4.29014 R12 2.07381 0.00055 0.00000 0.00188 0.00188 2.07569 R13 2.08020 -0.00093 0.00000 -0.00319 -0.00319 2.07701 R14 2.94591 -0.00686 0.00000 -0.02099 -0.02044 2.92547 R15 2.07884 -0.00030 0.00000 -0.00183 -0.00183 2.07702 R16 2.07009 0.00063 0.00000 0.00245 0.00245 2.07254 R17 2.04211 -0.00038 0.00000 0.00166 0.00166 2.04377 R18 2.60706 0.00385 0.00000 0.01332 0.01319 2.62025 R19 2.63850 -0.00267 0.00000 0.00121 0.00132 2.63983 R20 2.04523 -0.00035 0.00000 -0.00172 -0.00172 2.04351 R21 2.65066 -0.00645 0.00000 -0.02648 -0.02659 2.62407 R22 2.68277 -0.00011 0.00000 0.00439 0.00431 2.68707 R23 2.69264 -0.00203 0.00000 -0.01353 -0.01345 2.67920 R24 2.06844 -0.00098 0.00000 -0.00213 -0.00213 2.06631 R25 2.08757 -0.00014 0.00000 -0.00016 -0.00016 2.08741 A1 2.06394 0.00043 0.00000 0.01059 0.01009 2.07403 A2 2.01507 0.00093 0.00000 0.00515 0.00635 2.02142 A3 1.78896 -0.00068 0.00000 -0.01444 -0.01423 1.77474 A4 2.14425 -0.00146 0.00000 -0.01720 -0.01779 2.12647 A5 1.68046 -0.00120 0.00000 -0.02002 -0.01904 1.66141 A6 1.57024 0.00209 0.00000 0.03727 0.03587 1.60611 A7 2.08550 -0.00040 0.00000 0.00193 0.00200 2.08750 A8 2.06598 0.00108 0.00000 0.01040 0.00970 2.07568 A9 2.09314 -0.00042 0.00000 -0.00391 -0.00375 2.08939 A10 2.09316 0.00029 0.00000 -0.00143 -0.00102 2.09213 A11 2.05726 -0.00067 0.00000 0.00192 0.00109 2.05835 A12 2.11045 0.00042 0.00000 -0.00298 -0.00258 2.10787 A13 2.08653 0.00032 0.00000 -0.00200 -0.00196 2.08457 A14 2.05094 -0.00104 0.00000 0.00749 0.00645 2.05739 A15 1.71336 -0.00129 0.00000 -0.00273 -0.00225 1.71111 A16 2.05330 0.00071 0.00000 -0.00986 -0.00895 2.04435 A17 1.69545 0.00012 0.00000 0.01160 0.01159 1.70704 A18 1.70661 0.00122 0.00000 0.00068 0.00032 1.70693 A19 1.93252 -0.00041 0.00000 -0.02302 -0.02167 1.91085 A20 1.90616 0.00073 0.00000 0.00957 0.01029 1.91645 A21 1.92941 0.00172 0.00000 0.02837 0.02537 1.95478 A22 1.82201 0.00086 0.00000 0.01186 0.01135 1.83336 A23 1.92439 -0.00100 0.00000 -0.01400 -0.01289 1.91150 A24 1.94686 -0.00199 0.00000 -0.01444 -0.01391 1.93294 A25 1.94233 0.00094 0.00000 0.01974 0.01710 1.95943 A26 1.85966 0.00050 0.00000 0.00474 0.00531 1.86497 A27 1.96000 0.00014 0.00000 -0.01301 -0.01185 1.94815 A28 1.90872 -0.00193 0.00000 -0.01832 -0.01757 1.89115 A29 1.94285 -0.00048 0.00000 -0.00166 -0.00086 1.94199 A30 1.84520 0.00077 0.00000 0.00754 0.00711 1.85231 A31 1.57619 -0.00009 0.00000 0.01648 0.01699 1.59318 A32 1.85014 -0.00012 0.00000 0.02730 0.02685 1.87699 A33 1.70041 0.00157 0.00000 0.03560 0.03610 1.73651 A34 2.23189 -0.00032 0.00000 -0.01639 -0.01794 2.21394 A35 2.04004 -0.00032 0.00000 -0.00927 -0.01059 2.02944 A36 1.91446 0.00007 0.00000 -0.01060 -0.01123 1.90322 A37 1.86641 -0.00054 0.00000 -0.01647 -0.01727 1.84914 A38 1.54079 -0.00051 0.00000 -0.02255 -0.02170 1.51909 A39 1.84747 0.00019 0.00000 -0.01843 -0.01828 1.82919 A40 2.21089 0.00016 0.00000 0.01862 0.01722 2.22811 A41 1.88429 0.00092 0.00000 0.00943 0.00983 1.89413 A42 2.03295 -0.00060 0.00000 0.00566 0.00479 2.03774 A43 1.85312 -0.00193 0.00000 -0.00636 -0.00669 1.84643 A44 1.84317 -0.00246 0.00000 0.00168 0.00180 1.84497 A45 1.86381 0.00324 0.00000 0.00750 0.00742 1.87123 A46 1.92223 -0.00180 0.00000 -0.01512 -0.01510 1.90713 A47 1.91382 0.00017 0.00000 0.00559 0.00557 1.91939 A48 1.91247 -0.00089 0.00000 0.00530 0.00536 1.91783 A49 1.91559 -0.00056 0.00000 0.00119 0.00114 1.91673 A50 1.93461 -0.00005 0.00000 -0.00401 -0.00402 1.93059 D1 0.13270 -0.00079 0.00000 -0.03247 -0.03239 0.10031 D2 2.97951 0.00010 0.00000 -0.00178 -0.00151 2.97800 D3 2.89240 -0.00089 0.00000 -0.03555 -0.03486 2.85755 D4 -0.54397 0.00000 0.00000 -0.00486 -0.00398 -0.54795 D5 -1.74948 0.00061 0.00000 -0.00660 -0.00705 -1.75653 D6 1.09733 0.00150 0.00000 0.02410 0.02382 1.12115 D7 0.83151 0.00107 0.00000 0.10988 0.11019 0.94170 D8 -1.16539 -0.00015 0.00000 0.10287 0.10281 -1.06258 D9 2.96943 0.00071 0.00000 0.09581 0.09606 3.06549 D10 -1.93799 0.00125 0.00000 0.11161 0.11163 -1.82636 D11 2.34829 0.00002 0.00000 0.10460 0.10425 2.45254 D12 0.19993 0.00089 0.00000 0.09754 0.09750 0.29743 D13 2.64411 0.00145 0.00000 0.11267 0.11305 2.75715 D14 0.64720 0.00022 0.00000 0.10566 0.10567 0.75287 D15 -1.50116 0.00109 0.00000 0.09860 0.09891 -1.40225 D16 2.99454 -0.00026 0.00000 0.03716 0.03622 3.03076 D17 0.76073 -0.00014 0.00000 0.02881 0.02857 0.78930 D18 -1.28265 0.00063 0.00000 0.03180 0.03151 -1.25114 D19 -1.18007 -0.00038 0.00000 0.03810 0.03745 -1.14261 D20 2.86931 -0.00026 0.00000 0.02976 0.02980 2.89911 D21 0.82593 0.00051 0.00000 0.03274 0.03275 0.85867 D22 0.96802 -0.00166 0.00000 0.02422 0.02257 0.99059 D23 -1.26579 -0.00154 0.00000 0.01587 0.01492 -1.25087 D24 2.97402 -0.00077 0.00000 0.01886 0.01787 2.99188 D25 -2.78967 -0.00088 0.00000 -0.04010 -0.04011 -2.82978 D26 0.12866 -0.00063 0.00000 -0.05276 -0.05254 0.07613 D27 0.05582 0.00002 0.00000 -0.00824 -0.00820 0.04762 D28 2.97415 0.00027 0.00000 -0.02089 -0.02063 2.95352 D29 -3.00365 -0.00020 0.00000 0.00132 0.00101 -3.00264 D30 0.59668 -0.00036 0.00000 0.01405 0.01360 0.61028 D31 -1.20513 -0.00076 0.00000 0.01280 0.01278 -1.19235 D32 -0.08764 0.00004 0.00000 -0.01125 -0.01132 -0.09896 D33 -2.77049 -0.00012 0.00000 0.00148 0.00127 -2.76922 D34 1.71088 -0.00052 0.00000 0.00023 0.00045 1.71133 D35 -0.89235 0.00109 0.00000 0.08574 0.08561 -0.80674 D36 1.18706 -0.00041 0.00000 0.07748 0.07719 1.26426 D37 -3.08370 0.00089 0.00000 0.08255 0.08263 -3.00106 D38 2.69913 0.00103 0.00000 0.09625 0.09617 2.79530 D39 -1.50464 -0.00047 0.00000 0.08799 0.08775 -1.41689 D40 0.50779 0.00082 0.00000 0.09306 0.09319 0.60098 D41 0.91345 0.00002 0.00000 0.08495 0.08490 0.99835 D42 2.99287 -0.00148 0.00000 0.07669 0.07648 3.06934 D43 -1.27789 -0.00019 0.00000 0.08176 0.08192 -1.19598 D44 3.08955 0.00017 0.00000 0.02913 0.02900 3.11855 D45 0.82387 0.00058 0.00000 0.03370 0.03431 0.85818 D46 -1.14851 -0.00005 0.00000 0.02482 0.02451 -1.12400 D47 -1.07586 0.00023 0.00000 0.02924 0.02929 -1.04657 D48 2.94165 0.00063 0.00000 0.03381 0.03460 2.97625 D49 0.96927 0.00001 0.00000 0.02493 0.02479 0.99406 D50 1.00599 0.00126 0.00000 0.02184 0.02276 1.02875 D51 -1.25969 0.00166 0.00000 0.02641 0.02807 -1.23161 D52 3.05112 0.00104 0.00000 0.01753 0.01827 3.06939 D53 0.46475 -0.00104 0.00000 -0.12552 -0.12631 0.33844 D54 -1.58513 -0.00102 0.00000 -0.13176 -0.13194 -1.71707 D55 2.66560 -0.00051 0.00000 -0.12882 -0.12948 2.53612 D56 2.60741 -0.00107 0.00000 -0.14494 -0.14556 2.46185 D57 0.55753 -0.00105 0.00000 -0.15119 -0.15119 0.40634 D58 -1.47492 -0.00053 0.00000 -0.14825 -0.14873 -1.62365 D59 -1.65979 -0.00181 0.00000 -0.14757 -0.14757 -1.80736 D60 2.57351 -0.00179 0.00000 -0.15382 -0.15321 2.42031 D61 0.54106 -0.00128 0.00000 -0.15088 -0.15075 0.39032 D62 0.20772 -0.00053 0.00000 -0.04199 -0.04229 0.16542 D63 1.96731 -0.00158 0.00000 -0.07693 -0.07785 1.88947 D64 -1.77340 -0.00092 0.00000 -0.01720 -0.01749 -1.79088 D65 -1.59539 -0.00015 0.00000 -0.08015 -0.07949 -1.67488 D66 0.16420 -0.00120 0.00000 -0.11508 -0.11504 0.04916 D67 2.70668 -0.00053 0.00000 -0.05535 -0.05468 2.65200 D68 2.02651 0.00122 0.00000 0.00620 0.00620 2.03271 D69 -2.49708 0.00017 0.00000 -0.02873 -0.02936 -2.52643 D70 0.04540 0.00083 0.00000 0.03099 0.03100 0.07640 D71 2.08703 -0.00004 0.00000 0.01345 0.01333 2.10037 D72 -2.55311 0.00061 0.00000 0.04901 0.04919 -2.50392 D73 0.16722 -0.00060 0.00000 -0.02886 -0.02859 0.13863 D74 -2.23433 -0.00031 0.00000 0.00536 0.00593 -2.22840 D75 -0.24062 -0.00042 0.00000 -0.01811 -0.01821 -0.25883 D76 2.37126 0.00040 0.00000 0.03957 0.03929 2.41055 D77 0.34236 0.00086 0.00000 0.00170 0.00167 0.34403 D78 2.41767 0.00070 0.00000 0.00417 0.00411 2.42177 D79 -1.73210 -0.00043 0.00000 -0.00704 -0.00708 -1.73918 D80 -0.31296 -0.00018 0.00000 0.01596 0.01597 -0.29699 D81 -2.39461 0.00058 0.00000 0.02679 0.02679 -2.36782 D82 1.76035 0.00158 0.00000 0.02759 0.02758 1.78793 Item Value Threshold Converged? Maximum Force 0.006858 0.000450 NO RMS Force 0.001329 0.000300 NO Maximum Displacement 0.309986 0.001800 NO RMS Displacement 0.053267 0.001200 NO Predicted change in Energy=-2.853733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185367 -1.370659 0.347872 2 1 0 -1.133074 -2.458103 0.317758 3 6 0 -0.843606 -0.717539 1.520929 4 1 0 -0.441920 -1.287062 2.355291 5 6 0 -0.716337 0.688192 1.507575 6 1 0 -0.179300 1.190781 2.307928 7 6 0 -1.031370 1.357749 0.335141 8 1 0 -0.819592 2.421969 0.253593 9 6 0 -2.069954 -0.722225 -0.700875 10 1 0 -3.075661 -1.161400 -0.654241 11 1 0 -1.697741 -0.967745 -1.705469 12 6 0 -2.165796 0.811196 -0.511090 13 1 0 -3.099303 1.036076 0.023733 14 1 0 -2.235401 1.327887 -1.475987 15 6 0 0.692057 0.602186 -0.934870 16 1 0 0.332592 1.152810 -1.793518 17 6 0 0.743103 -0.776140 -0.792729 18 1 0 0.474624 -1.526165 -1.524002 19 8 0 1.780191 -1.092089 0.074930 20 8 0 1.759637 1.172267 -0.237224 21 6 0 2.569679 0.085903 0.179565 22 1 0 2.872659 0.225955 1.220821 23 1 0 3.455286 0.006023 -0.475788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089117 0.000000 3 C 1.385435 2.135644 0.000000 4 H 2.142296 2.449606 1.087137 0.000000 5 C 2.409101 3.389470 1.411544 2.166923 0.000000 6 H 3.378604 4.264366 2.168491 2.492171 1.087000 7 C 2.732779 3.817246 2.397534 3.379864 1.386418 8 H 3.811391 4.890551 3.385739 4.279799 2.142222 9 C 1.517508 2.220052 2.537787 3.508516 2.949374 10 H 2.149704 2.529795 3.148086 4.001207 3.696059 11 H 2.154315 2.575551 3.346908 4.262489 3.745522 12 C 2.541564 3.527296 2.866064 3.948490 2.488187 13 H 3.092020 4.020173 3.225668 4.230226 2.828664 14 H 3.422160 4.332016 3.886176 4.973250 3.408579 15 C 3.010359 3.776976 3.182904 3.959838 2.820729 16 H 3.641105 4.432196 3.983366 4.874983 3.494759 17 C 2.318064 2.753583 2.806081 3.402257 3.092836 18 H 2.506724 2.616349 3.415144 3.993261 3.938557 19 O 2.991093 3.226775 3.019190 3.189959 3.384454 20 O 3.934699 4.674973 3.665970 4.197176 3.067425 21 C 4.031163 4.494602 3.754370 3.960877 3.595034 22 H 4.447335 4.905669 3.845890 3.816108 3.629984 23 H 4.910126 5.268272 4.794882 4.987514 4.669210 6 7 8 9 10 6 H 0.000000 7 C 2.155410 0.000000 8 H 2.479131 1.088147 0.000000 9 C 4.035723 2.545245 3.515731 0.000000 10 H 4.764043 3.391771 4.330651 1.098406 0.000000 11 H 4.803358 3.164816 4.012385 1.099104 1.743916 12 C 3.469455 1.517151 2.234188 1.548090 2.177035 13 H 3.710512 2.115843 2.677801 2.162461 2.299806 14 H 4.308638 2.175032 2.488570 2.197983 2.752790 15 C 3.409024 2.270243 2.647478 3.072054 4.169494 16 H 4.133442 2.536451 2.670011 3.237569 4.274308 17 C 3.785985 2.995718 3.710082 2.815072 3.840645 18 H 4.742689 3.747184 4.519138 2.792621 3.673426 19 O 3.746650 3.738221 4.374860 3.944906 4.910783 20 O 3.199628 2.855123 2.907761 4.297654 5.385165 21 C 3.647955 3.822219 4.117019 4.791079 5.841307 22 H 3.380407 4.160148 4.403490 5.387149 6.389297 23 H 4.728947 4.755508 4.964209 5.577570 6.636866 11 12 13 14 15 11 H 0.000000 12 C 2.193227 0.000000 13 H 2.994965 1.099110 0.000000 14 H 2.368896 1.096740 1.755175 0.000000 15 C 2.961358 2.896652 3.934665 3.064223 0.000000 16 H 2.937135 2.829004 3.885092 2.593467 1.081517 17 C 2.612953 3.325755 4.326063 3.710156 1.386576 18 H 2.250319 3.668932 4.661922 3.936008 2.219061 19 O 3.909130 4.420037 5.323643 4.938280 2.252621 20 O 4.323061 3.951505 4.867848 4.185580 1.396936 21 C 4.782720 4.840225 5.750172 5.231843 2.243653 22 H 5.556676 5.359856 6.144400 5.880417 3.089268 23 H 5.386468 5.678566 6.653809 5.927196 2.863844 16 17 18 19 20 16 H 0.000000 17 C 2.211549 0.000000 18 H 2.696242 1.081378 0.000000 19 O 3.259787 1.388599 2.109386 0.000000 20 O 2.111607 2.266764 3.254012 2.285864 0.000000 21 C 3.167950 2.241619 3.144863 1.421937 1.417769 22 H 4.049350 3.097352 4.044076 2.060047 2.064030 23 H 3.578093 2.840453 3.511510 2.077278 2.071778 21 22 23 21 C 0.000000 22 H 1.093446 0.000000 23 H 1.104612 1.807292 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200078 1.374987 0.152435 2 1 0 1.165708 2.455681 0.021688 3 6 0 0.874740 0.840856 1.388675 4 1 0 0.502496 1.493359 2.174513 5 6 0 0.723162 -0.557281 1.509881 6 1 0 0.196484 -0.972585 2.365276 7 6 0 0.999167 -1.339240 0.398793 8 1 0 0.767360 -2.402158 0.421952 9 6 0 2.048653 0.614646 -0.849879 10 1 0 3.062543 1.036842 -0.866443 11 1 0 1.657286 0.772474 -1.864745 12 6 0 2.122661 -0.895936 -0.519352 13 1 0 3.064445 -1.087838 0.013807 14 1 0 2.160814 -1.501643 -1.432864 15 6 0 -0.740333 -0.672478 -0.898733 16 1 0 -0.410537 -1.307623 -1.709600 17 6 0 -0.764448 0.713823 -0.885311 18 1 0 -0.500365 1.387046 -1.689307 19 8 0 -1.775388 1.129226 -0.028778 20 8 0 -1.800890 -1.154353 -0.127730 21 6 0 -2.582250 -0.018469 0.202899 22 1 0 -2.863129 -0.054908 1.259026 23 1 0 -3.481456 0.016925 -0.437681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9701417 1.0039854 0.9318136 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 650.4262502407 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002546 0.002538 0.001842 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=164757679. 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) = -500.489337132 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 -0.000381593 0.001378474 0.000623509 2 1 0.000712434 0.000070666 -0.000252116 3 6 -0.000223383 0.000299071 0.000152003 4 1 -0.000069298 0.000032708 0.000031728 5 6 -0.000006360 -0.000426878 -0.001062400 6 1 -0.000172005 -0.000001198 0.000084372 7 6 0.000591401 -0.001326792 0.000517017 8 1 -0.000557598 0.000151690 0.000402651 9 6 0.001385814 -0.000971086 -0.000930049 10 1 -0.000095321 0.000419463 0.000888137 11 1 -0.000516698 -0.001054246 -0.000623943 12 6 -0.000562505 0.000527142 0.001621702 13 1 -0.000499003 0.000958970 -0.000903139 14 1 0.000865723 -0.000486616 -0.000162151 15 6 -0.000868290 -0.000479022 0.000785539 16 1 0.000888125 0.000097941 -0.000243217 17 6 -0.000480073 0.001066370 -0.000917414 18 1 -0.000726796 0.000130870 0.000169148 19 8 0.001117634 -0.000243156 -0.000299311 20 8 -0.000481826 0.000660084 -0.000263035 21 6 0.000149838 -0.000705710 0.000326711 22 1 -0.000069311 0.000096090 0.000007289 23 1 -0.000000909 -0.000194837 0.000046968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621702 RMS 0.000638724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798683 RMS 0.000278111 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 --- -0.03890 0.00111 0.00270 0.00443 0.00509 Eigenvalues --- 0.01346 0.01451 0.01505 0.01606 0.02305 Eigenvalues --- 0.02377 0.02530 0.02843 0.03221 0.03507 Eigenvalues --- 0.03598 0.04073 0.04364 0.04639 0.05182 Eigenvalues --- 0.05184 0.05468 0.07193 0.07199 0.07504 Eigenvalues --- 0.07547 0.07945 0.08534 0.09165 0.09438 Eigenvalues --- 0.09621 0.10142 0.10668 0.10960 0.11796 Eigenvalues --- 0.11858 0.12600 0.14482 0.18303 0.18957 Eigenvalues --- 0.23054 0.25465 0.25616 0.25744 0.28546 Eigenvalues --- 0.29104 0.29878 0.30400 0.31495 0.31894 Eigenvalues --- 0.31932 0.32751 0.33964 0.35269 0.35270 Eigenvalues --- 0.35970 0.36064 0.37317 0.38792 0.39094 Eigenvalues --- 0.41409 0.41510 0.43822 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 -0.56255 -0.56045 -0.17479 0.17404 0.15845 D76 R18 D4 D63 D30 1 -0.15409 0.12330 -0.12047 0.11518 0.11433 RFO step: Lambda0=2.548790805D-07 Lambda=-1.38658538D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06265719 RMS(Int)= 0.00216442 Iteration 2 RMS(Cart)= 0.00276359 RMS(Int)= 0.00049675 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00049674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05813 -0.00003 0.00000 0.00014 0.00014 2.05827 R2 2.61809 -0.00029 0.00000 -0.00512 -0.00502 2.61307 R3 2.86767 -0.00062 0.00000 -0.00482 -0.00475 2.86292 R4 4.38051 -0.00023 0.00000 -0.01602 -0.01603 4.36448 R5 2.05439 -0.00002 0.00000 -0.00009 -0.00009 2.05430 R6 2.66743 -0.00070 0.00000 -0.00397 -0.00384 2.66359 R7 2.05413 -0.00002 0.00000 -0.00002 -0.00002 2.05411 R8 2.61995 -0.00080 0.00000 -0.00800 -0.00797 2.61198 R9 2.05630 0.00001 0.00000 0.00097 0.00097 2.05727 R10 2.86700 -0.00032 0.00000 -0.00229 -0.00235 2.86465 R11 4.29014 -0.00007 0.00000 0.02970 0.02962 4.31976 R12 2.07569 -0.00004 0.00000 0.00050 0.00050 2.07619 R13 2.07701 0.00063 0.00000 0.00243 0.00243 2.07944 R14 2.92547 0.00058 0.00000 0.01342 0.01342 2.93889 R15 2.07702 0.00018 0.00000 0.00034 0.00034 2.07736 R16 2.07254 -0.00014 0.00000 0.00094 0.00094 2.07348 R17 2.04377 -0.00005 0.00000 -0.00016 -0.00016 2.04361 R18 2.62025 -0.00059 0.00000 -0.00527 -0.00599 2.61426 R19 2.63983 0.00001 0.00000 -0.00631 -0.00640 2.63343 R20 2.04351 -0.00003 0.00000 -0.00069 -0.00069 2.04282 R21 2.62407 0.00067 0.00000 0.00907 0.00878 2.63286 R22 2.68707 -0.00049 0.00000 -0.00687 -0.00649 2.68058 R23 2.67920 0.00059 0.00000 0.01107 0.01162 2.69081 R24 2.06631 0.00000 0.00000 0.00037 0.00037 2.06669 R25 2.08741 -0.00001 0.00000 -0.00048 -0.00048 2.08693 A1 2.07403 -0.00009 0.00000 -0.00232 -0.00204 2.07199 A2 2.02142 -0.00028 0.00000 -0.00218 -0.00192 2.01950 A3 1.77474 -0.00012 0.00000 -0.02465 -0.02410 1.75064 A4 2.12647 0.00042 0.00000 0.00435 0.00384 2.13031 A5 1.66141 0.00037 0.00000 0.02877 0.02865 1.69006 A6 1.60611 -0.00039 0.00000 -0.00485 -0.00551 1.60060 A7 2.08750 0.00015 0.00000 0.00329 0.00358 2.09108 A8 2.07568 -0.00020 0.00000 -0.00402 -0.00456 2.07113 A9 2.08939 0.00004 0.00000 0.00246 0.00265 2.09205 A10 2.09213 -0.00012 0.00000 -0.00081 -0.00055 2.09158 A11 2.05835 0.00019 0.00000 0.00566 0.00507 2.06342 A12 2.10787 -0.00006 0.00000 -0.00422 -0.00396 2.10391 A13 2.08457 -0.00006 0.00000 -0.00706 -0.00707 2.07750 A14 2.05739 0.00019 0.00000 0.02301 0.02265 2.08004 A15 1.71111 0.00034 0.00000 -0.00252 -0.00244 1.70866 A16 2.04435 -0.00017 0.00000 -0.01206 -0.01156 2.03279 A17 1.70704 0.00003 0.00000 0.01863 0.01908 1.72612 A18 1.70693 -0.00026 0.00000 -0.02491 -0.02552 1.68140 A19 1.91085 0.00011 0.00000 -0.00729 -0.00684 1.90400 A20 1.91645 -0.00014 0.00000 -0.00202 -0.00148 1.91497 A21 1.95478 -0.00034 0.00000 0.00476 0.00298 1.95776 A22 1.83336 -0.00007 0.00000 0.00090 0.00065 1.83401 A23 1.91150 -0.00023 0.00000 -0.00926 -0.00846 1.90304 A24 1.93294 0.00068 0.00000 0.01237 0.01261 1.94555 A25 1.95943 -0.00021 0.00000 0.00763 0.00532 1.96475 A26 1.86497 0.00014 0.00000 0.01106 0.01152 1.87649 A27 1.94815 0.00001 0.00000 -0.01273 -0.01206 1.93609 A28 1.89115 0.00034 0.00000 0.01502 0.01559 1.90674 A29 1.94199 -0.00009 0.00000 -0.01123 -0.01067 1.93132 A30 1.85231 -0.00016 0.00000 -0.00868 -0.00891 1.84340 A31 1.59318 0.00019 0.00000 -0.01907 -0.01831 1.57486 A32 1.87699 -0.00017 0.00000 -0.00278 -0.00462 1.87237 A33 1.73651 0.00010 0.00000 0.02068 0.02175 1.75826 A34 2.21394 0.00006 0.00000 0.00289 0.00296 2.21690 A35 2.02944 -0.00027 0.00000 -0.00260 -0.00240 2.02704 A36 1.90322 0.00013 0.00000 0.00204 0.00182 1.90504 A37 1.84914 0.00005 0.00000 0.01282 0.01119 1.86033 A38 1.51909 -0.00013 0.00000 0.00512 0.00577 1.52486 A39 1.82919 -0.00002 0.00000 -0.01394 -0.01293 1.81626 A40 2.22811 0.00017 0.00000 -0.00313 -0.00303 2.22508 A41 1.89413 -0.00003 0.00000 0.00488 0.00466 1.89878 A42 2.03774 -0.00008 0.00000 -0.00535 -0.00520 2.03254 A43 1.84643 0.00009 0.00000 0.00589 0.00472 1.85115 A44 1.84497 -0.00001 0.00000 0.00212 0.00145 1.84643 A45 1.87123 -0.00014 0.00000 0.00193 0.00175 1.87298 A46 1.90713 0.00011 0.00000 0.00806 0.00800 1.91513 A47 1.91939 -0.00014 0.00000 -0.00370 -0.00354 1.91585 A48 1.91783 -0.00003 0.00000 -0.00787 -0.00800 1.90983 A49 1.91673 0.00016 0.00000 0.00181 0.00203 1.91875 A50 1.93059 0.00003 0.00000 -0.00017 -0.00018 1.93041 D1 0.10031 -0.00009 0.00000 -0.01365 -0.01359 0.08673 D2 2.97800 -0.00009 0.00000 -0.00598 -0.00604 2.97196 D3 2.85755 0.00002 0.00000 -0.01461 -0.01442 2.84313 D4 -0.54795 0.00002 0.00000 -0.00694 -0.00687 -0.55482 D5 -1.75653 -0.00015 0.00000 -0.00149 -0.00204 -1.75857 D6 1.12115 -0.00015 0.00000 0.00618 0.00551 1.12666 D7 0.94170 0.00050 0.00000 0.09219 0.09236 1.03406 D8 -1.06258 0.00060 0.00000 0.09633 0.09621 -0.96637 D9 3.06549 0.00006 0.00000 0.07856 0.07893 -3.13877 D10 -1.82636 0.00036 0.00000 0.09321 0.09324 -1.73312 D11 2.45254 0.00046 0.00000 0.09734 0.09709 2.54963 D12 0.29743 -0.00008 0.00000 0.07958 0.07981 0.37723 D13 2.75715 0.00012 0.00000 0.06173 0.06231 2.81947 D14 0.75287 0.00022 0.00000 0.06587 0.06617 0.81903 D15 -1.40225 -0.00032 0.00000 0.04811 0.04888 -1.35337 D16 3.03076 0.00026 0.00000 0.07981 0.08009 3.11085 D17 0.78930 0.00012 0.00000 0.07938 0.07947 0.86877 D18 -1.25114 0.00024 0.00000 0.08461 0.08431 -1.16683 D19 -1.14261 0.00025 0.00000 0.08021 0.08049 -1.06213 D20 2.89911 0.00011 0.00000 0.07979 0.07987 2.97898 D21 0.85867 0.00023 0.00000 0.08502 0.08470 0.94338 D22 0.99059 0.00067 0.00000 0.08682 0.08659 1.07719 D23 -1.25087 0.00052 0.00000 0.08640 0.08597 -1.16490 D24 2.99188 0.00065 0.00000 0.09163 0.09081 3.08269 D25 -2.82978 -0.00010 0.00000 -0.02949 -0.02942 -2.85920 D26 0.07613 -0.00005 0.00000 -0.02714 -0.02732 0.04880 D27 0.04762 -0.00008 0.00000 -0.02168 -0.02172 0.02589 D28 2.95352 -0.00003 0.00000 -0.01933 -0.01963 2.93389 D29 -3.00264 -0.00011 0.00000 -0.00517 -0.00493 -3.00757 D30 0.61028 0.00005 0.00000 -0.01091 -0.01119 0.59910 D31 -1.19235 0.00011 0.00000 0.01331 0.01408 -1.17827 D32 -0.09896 -0.00007 0.00000 -0.00231 -0.00233 -0.10128 D33 -2.76922 0.00009 0.00000 -0.00805 -0.00858 -2.77780 D34 1.71133 0.00015 0.00000 0.01617 0.01669 1.72802 D35 -0.80674 0.00001 0.00000 0.08782 0.08794 -0.71880 D36 1.26426 0.00039 0.00000 0.11749 0.11775 1.38201 D37 -3.00106 0.00029 0.00000 0.10687 0.10740 -2.89366 D38 2.79530 0.00014 0.00000 0.08114 0.08093 2.87623 D39 -1.41689 0.00052 0.00000 0.11082 0.11074 -1.30614 D40 0.60098 0.00041 0.00000 0.10020 0.10039 0.70137 D41 0.99835 0.00030 0.00000 0.07667 0.07585 1.07420 D42 3.06934 0.00068 0.00000 0.10634 0.10567 -3.10818 D43 -1.19598 0.00058 0.00000 0.09572 0.09532 -1.10066 D44 3.11855 0.00012 0.00000 0.06853 0.06853 -3.09610 D45 0.85818 0.00002 0.00000 0.07435 0.07422 0.93240 D46 -1.12400 -0.00010 0.00000 0.06436 0.06458 -1.05942 D47 -1.04657 0.00015 0.00000 0.06521 0.06536 -0.98121 D48 2.97625 0.00005 0.00000 0.07103 0.07104 3.04729 D49 0.99406 -0.00008 0.00000 0.06104 0.06141 1.05547 D50 1.02875 -0.00009 0.00000 0.05126 0.05163 1.08038 D51 -1.23161 -0.00019 0.00000 0.05708 0.05731 -1.17430 D52 3.06939 -0.00031 0.00000 0.04709 0.04768 3.11706 D53 0.33844 0.00000 0.00000 -0.11229 -0.11218 0.22626 D54 -1.71707 -0.00026 0.00000 -0.13999 -0.13997 -1.85705 D55 2.53612 -0.00022 0.00000 -0.13214 -0.13239 2.40373 D56 2.46185 -0.00024 0.00000 -0.12479 -0.12469 2.33716 D57 0.40634 -0.00051 0.00000 -0.15249 -0.15248 0.25386 D58 -1.62365 -0.00047 0.00000 -0.14464 -0.14489 -1.76855 D59 -1.80736 -0.00008 0.00000 -0.12206 -0.12172 -1.92909 D60 2.42031 -0.00034 0.00000 -0.14977 -0.14951 2.27079 D61 0.39032 -0.00030 0.00000 -0.14192 -0.14193 0.24839 D62 0.16542 -0.00020 0.00000 -0.08840 -0.08836 0.07706 D63 1.88947 -0.00025 0.00000 -0.07230 -0.07271 1.81675 D64 -1.79088 -0.00019 0.00000 -0.08073 -0.08101 -1.87189 D65 -1.67488 -0.00035 0.00000 -0.06162 -0.06112 -1.73600 D66 0.04916 -0.00040 0.00000 -0.04552 -0.04547 0.00369 D67 2.65200 -0.00034 0.00000 -0.05395 -0.05376 2.59823 D68 2.03271 -0.00010 0.00000 -0.06511 -0.06478 1.96793 D69 -2.52643 -0.00016 0.00000 -0.04902 -0.04913 -2.57556 D70 0.07640 -0.00009 0.00000 -0.05744 -0.05743 0.01898 D71 2.10037 -0.00011 0.00000 0.03194 0.03071 2.13108 D72 -2.50392 0.00011 0.00000 0.02032 0.02048 -2.48344 D73 0.13863 -0.00001 0.00000 0.02520 0.02546 0.16409 D74 -2.22840 0.00001 0.00000 0.05387 0.05529 -2.17311 D75 -0.25883 0.00005 0.00000 0.06392 0.06383 -0.19500 D76 2.41055 0.00019 0.00000 0.05686 0.05688 2.46743 D77 0.34403 -0.00012 0.00000 -0.04939 -0.04899 0.29504 D78 2.42177 -0.00017 0.00000 -0.05325 -0.05314 2.36864 D79 -1.73918 -0.00016 0.00000 -0.05063 -0.05047 -1.78965 D80 -0.29699 0.00004 0.00000 0.01429 0.01402 -0.28297 D81 -2.36782 0.00001 0.00000 0.00784 0.00784 -2.35998 D82 1.78793 -0.00011 0.00000 0.01199 0.01193 1.79986 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.255929 0.001800 NO RMS Displacement 0.062787 0.001200 NO Predicted change in Energy=-1.028089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148938 -1.361118 0.366964 2 1 0 -1.050255 -2.445280 0.332488 3 6 0 -0.819541 -0.700855 1.536421 4 1 0 -0.394076 -1.255686 2.368828 5 6 0 -0.746678 0.706685 1.520723 6 1 0 -0.243979 1.231280 2.329201 7 6 0 -1.066294 1.364762 0.348011 8 1 0 -0.894495 2.437661 0.280553 9 6 0 -2.073470 -0.752141 -0.667247 10 1 0 -3.080848 -1.171820 -0.540224 11 1 0 -1.758988 -1.062517 -1.675033 12 6 0 -2.150179 0.796461 -0.546533 13 1 0 -3.119627 1.078476 -0.111699 14 1 0 -2.124365 1.263810 -1.538930 15 6 0 0.701822 0.643795 -0.908729 16 1 0 0.363369 1.247844 -1.739435 17 6 0 0.720981 -0.737601 -0.836695 18 1 0 0.405754 -1.440375 -1.595200 19 8 0 1.788227 -1.130296 -0.031764 20 8 0 1.769117 1.154806 -0.172706 21 6 0 2.574752 0.032460 0.172012 22 1 0 2.864705 0.102309 1.224202 23 1 0 3.468406 -0.002793 -0.475865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089190 0.000000 3 C 1.382779 2.132065 0.000000 4 H 2.142053 2.447935 1.087088 0.000000 5 C 2.401829 3.382151 1.409513 2.166682 0.000000 6 H 3.374885 4.260755 2.166314 2.491806 1.086988 7 C 2.727199 3.810108 2.395826 3.376733 1.382199 8 H 3.808272 4.885701 3.381288 4.272251 2.134514 9 C 1.514993 2.216565 2.535965 3.505948 2.945465 10 H 2.142685 2.550811 3.106086 3.960854 3.636570 11 H 2.151993 2.538598 3.365530 4.272366 3.790476 12 C 2.547961 3.534317 2.889853 3.974234 2.500284 13 H 3.172437 4.110531 3.342561 4.362334 2.904121 14 H 3.387350 4.291069 3.875598 4.961082 3.401453 15 C 3.012040 3.762019 3.178269 3.943527 2.829195 16 H 3.678406 4.464344 3.990982 4.870237 3.486213 17 C 2.309581 2.724048 2.829530 3.433241 3.130080 18 H 2.504683 2.616445 3.443151 4.048131 3.955622 19 O 2.973079 3.149419 3.073122 3.246693 3.494347 20 O 3.890523 4.600511 3.614657 4.116950 3.065573 21 C 3.980695 4.393816 3.731030 3.911427 3.647670 22 H 4.357271 4.755237 3.783679 3.711331 3.673593 23 H 4.886233 5.199757 4.787805 4.957902 4.717696 6 7 8 9 10 6 H 0.000000 7 C 2.149217 0.000000 8 H 2.464851 1.088659 0.000000 9 C 4.032331 2.554688 3.530318 0.000000 10 H 4.696415 3.358815 4.299090 1.098670 0.000000 11 H 4.857020 3.234844 4.101574 1.100393 1.745581 12 C 3.477429 1.515909 2.225837 1.555193 2.177227 13 H 3.775009 2.123551 2.636751 2.180422 2.291064 14 H 4.301087 2.165698 2.490185 2.196926 2.800816 15 C 3.424014 2.285919 2.679660 3.115959 4.211989 16 H 4.113751 2.532792 2.660496 3.329822 4.376701 17 C 3.851044 3.002967 3.733670 2.799621 3.838013 18 H 4.791745 3.716422 4.499807 2.735199 3.652601 19 O 3.909100 3.810228 4.474915 3.931862 4.895728 20 O 3.212156 2.890465 2.990985 4.318159 5.391700 21 C 3.746449 3.881137 4.222849 4.788102 5.826095 22 H 3.487050 4.220694 4.525034 5.356607 6.331367 23 H 4.813849 4.807545 5.055976 5.595582 6.653082 11 12 13 14 15 11 H 0.000000 12 C 2.209602 0.000000 13 H 2.979800 1.099292 0.000000 14 H 2.358776 1.097239 1.749824 0.000000 15 C 3.091005 2.878959 3.927809 2.961233 0.000000 16 H 3.137884 2.818632 3.848308 2.495852 1.081432 17 C 2.637921 3.268194 4.309759 3.548911 1.383406 18 H 2.198922 3.554705 4.579705 3.703685 2.214196 19 O 3.909944 4.414569 5.382573 4.828216 2.257597 20 O 4.429564 3.953358 4.889721 4.127669 1.393550 21 C 4.836512 4.839935 5.796602 5.150266 2.247131 22 H 5.580406 5.363433 6.208846 5.820207 3.085558 23 H 5.466870 5.675588 6.686101 5.832107 2.873923 16 17 18 19 20 16 H 0.000000 17 C 2.210162 0.000000 18 H 2.692419 1.081013 0.000000 19 O 3.256057 1.393247 2.109908 0.000000 20 O 2.106994 2.262891 3.258407 2.289524 0.000000 21 C 3.165596 2.246542 3.161777 1.418501 1.423917 22 H 4.043770 3.090033 4.046646 2.062904 2.063835 23 H 3.577982 2.866790 3.563620 2.071591 2.078347 21 22 23 21 C 0.000000 22 H 1.093644 0.000000 23 H 1.104358 1.807133 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148331 1.366430 0.259565 2 1 0 1.051761 2.449737 0.200781 3 6 0 0.852910 0.736957 1.454792 4 1 0 0.454667 1.314069 2.285517 5 6 0 0.775552 -0.670259 1.476822 6 1 0 0.296275 -1.172544 2.313211 7 6 0 1.057304 -1.358747 0.311887 8 1 0 0.880438 -2.432368 0.276772 9 6 0 2.039086 0.728301 -0.786643 10 1 0 3.051078 1.147363 -0.700990 11 1 0 1.694863 1.014408 -1.791888 12 6 0 2.114990 -0.817050 -0.629307 13 1 0 3.096452 -1.091586 -0.217232 14 1 0 2.057531 -1.309083 -1.608355 15 6 0 -0.746292 -0.663135 -0.908191 16 1 0 -0.435110 -1.289089 -1.733323 17 6 0 -0.759267 0.719695 -0.870466 18 1 0 -0.465334 1.402041 -1.655704 19 8 0 -1.800294 1.136374 -0.043557 20 8 0 -1.792074 -1.151602 -0.127344 21 6 0 -2.583570 -0.018021 0.213342 22 1 0 -2.841450 -0.060361 1.275304 23 1 0 -3.496492 0.004204 -0.407694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559731 1.0006835 0.9302817 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 649.6089756559 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999517 -0.030317 -0.002371 -0.006406 Ang= -3.56 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=164757679. 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) = -500.490110799 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 0.000301550 -0.001734007 -0.001233015 2 1 0.000067064 -0.000055231 -0.000089602 3 6 0.000027265 -0.000472992 0.000042019 4 1 -0.000001258 -0.000021179 -0.000000926 5 6 0.000119072 0.000481216 0.001251857 6 1 0.000073337 0.000070188 -0.000023396 7 6 -0.000735024 0.001178316 -0.000840526 8 1 -0.000060552 -0.000005528 -0.000167812 9 6 -0.001102227 0.000350227 0.001017594 10 1 0.000143873 -0.000157909 0.000474325 11 1 -0.000951102 0.000677112 0.000435033 12 6 0.000824807 -0.000300242 -0.001315952 13 1 0.000113232 -0.000353077 -0.000118280 14 1 0.000476722 0.000254850 -0.000002921 15 6 -0.001041069 0.000790631 0.000412520 16 1 -0.000348852 -0.000013625 -0.000016506 17 6 0.002522838 -0.000717992 0.000653614 18 1 0.000196011 -0.000037682 -0.000033721 19 8 -0.002199776 -0.000643868 -0.000182080 20 8 0.001919474 -0.001609106 0.000209275 21 6 -0.000414895 0.002200791 -0.000545277 22 1 0.000006879 -0.000292027 0.000010857 23 1 0.000062631 0.000411137 0.000062920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002522838 RMS 0.000789625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642253 RMS 0.000360067 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 0.00120 0.00274 0.00452 0.00511 Eigenvalues --- 0.01346 0.01451 0.01505 0.01609 0.02306 Eigenvalues --- 0.02382 0.02537 0.02845 0.03222 0.03510 Eigenvalues --- 0.03618 0.04080 0.04365 0.04645 0.05186 Eigenvalues --- 0.05187 0.05472 0.07202 0.07223 0.07508 Eigenvalues --- 0.07550 0.07946 0.08543 0.09210 0.09459 Eigenvalues --- 0.09648 0.10155 0.10676 0.10967 0.11807 Eigenvalues --- 0.11868 0.12631 0.14530 0.18470 0.18988 Eigenvalues --- 0.23135 0.25516 0.25765 0.25811 0.28633 Eigenvalues --- 0.29228 0.29885 0.30411 0.31508 0.31906 Eigenvalues --- 0.31977 0.32752 0.33970 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37376 0.38792 0.39104 Eigenvalues --- 0.41488 0.41587 0.43854 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 0.56203 0.56139 0.17521 -0.17381 -0.15772 D76 R18 D4 D30 D12 1 0.15425 -0.12362 0.11989 -0.11521 -0.11488 RFO step: Lambda0=1.525982311D-07 Lambda=-6.07166706D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03604198 RMS(Int)= 0.00094832 Iteration 2 RMS(Cart)= 0.00116327 RMS(Int)= 0.00028033 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00028033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05827 0.00006 0.00000 -0.00022 -0.00022 2.05805 R2 2.61307 0.00056 0.00000 -0.00007 -0.00012 2.61295 R3 2.86292 0.00045 0.00000 -0.00224 -0.00223 2.86069 R4 4.36448 0.00052 0.00000 0.01533 0.01533 4.37980 R5 2.05430 0.00001 0.00000 0.00000 0.00000 2.05430 R6 2.66359 0.00104 0.00000 0.00405 0.00401 2.66761 R7 2.05411 0.00005 0.00000 0.00020 0.00020 2.05431 R8 2.61198 0.00107 0.00000 0.00170 0.00170 2.61368 R9 2.05727 -0.00001 0.00000 0.00029 0.00029 2.05756 R10 2.86465 -0.00003 0.00000 -0.00251 -0.00244 2.86221 R11 4.31976 -0.00010 0.00000 0.00161 0.00159 4.32135 R12 2.07619 -0.00002 0.00000 -0.00012 -0.00012 2.07607 R13 2.07944 -0.00086 0.00000 -0.00280 -0.00280 2.07664 R14 2.93889 -0.00009 0.00000 0.00447 0.00457 2.94346 R15 2.07736 -0.00024 0.00000 -0.00082 -0.00082 2.07654 R16 2.07348 0.00012 0.00000 0.00083 0.00083 2.07431 R17 2.04361 0.00011 0.00000 0.00011 0.00011 2.04372 R18 2.61426 0.00063 0.00000 -0.00114 -0.00134 2.61291 R19 2.63343 0.00045 0.00000 0.00462 0.00458 2.63800 R20 2.04282 -0.00001 0.00000 0.00019 0.00019 2.04301 R21 2.63286 -0.00146 0.00000 -0.00767 -0.00773 2.62513 R22 2.68058 0.00128 0.00000 0.01112 0.01124 2.69181 R23 2.69081 -0.00164 0.00000 -0.01311 -0.01298 2.67784 R24 2.06669 -0.00001 0.00000 0.00016 0.00016 2.06685 R25 2.08693 0.00000 0.00000 0.00009 0.00009 2.08703 A1 2.07199 0.00019 0.00000 0.00418 0.00415 2.07614 A2 2.01950 0.00035 0.00000 0.00282 0.00326 2.02276 A3 1.75064 0.00004 0.00000 -0.00701 -0.00701 1.74363 A4 2.13031 -0.00061 0.00000 -0.01197 -0.01245 2.11786 A5 1.69006 -0.00042 0.00000 -0.00241 -0.00206 1.68801 A6 1.60060 0.00056 0.00000 0.02223 0.02189 1.62248 A7 2.09108 -0.00013 0.00000 0.00209 0.00226 2.09334 A8 2.07113 0.00025 0.00000 0.00146 0.00110 2.07223 A9 2.09205 -0.00010 0.00000 -0.00299 -0.00279 2.08925 A10 2.09158 0.00017 0.00000 -0.00048 -0.00030 2.09128 A11 2.06342 -0.00024 0.00000 0.00232 0.00200 2.06541 A12 2.10391 0.00004 0.00000 -0.00355 -0.00340 2.10051 A13 2.07750 0.00011 0.00000 0.00088 0.00089 2.07839 A14 2.08004 -0.00020 0.00000 0.01097 0.01047 2.09051 A15 1.70866 -0.00033 0.00000 0.00090 0.00124 1.70990 A16 2.03279 0.00010 0.00000 -0.00626 -0.00586 2.02693 A17 1.72612 0.00006 0.00000 0.00325 0.00320 1.72932 A18 1.68140 0.00026 0.00000 -0.01662 -0.01689 1.66451 A19 1.90400 -0.00025 0.00000 -0.01035 -0.00976 1.89424 A20 1.91497 0.00026 0.00000 0.00479 0.00525 1.92022 A21 1.95776 0.00043 0.00000 0.00991 0.00825 1.96601 A22 1.83401 0.00004 0.00000 0.00050 0.00025 1.83426 A23 1.90304 0.00035 0.00000 0.00178 0.00228 1.90532 A24 1.94555 -0.00085 0.00000 -0.00750 -0.00701 1.93855 A25 1.96475 0.00032 0.00000 0.00570 0.00408 1.96882 A26 1.87649 -0.00024 0.00000 0.00193 0.00230 1.87879 A27 1.93609 -0.00009 0.00000 -0.00778 -0.00716 1.92892 A28 1.90674 -0.00028 0.00000 -0.00070 -0.00019 1.90654 A29 1.93132 0.00010 0.00000 0.00220 0.00265 1.93397 A30 1.84340 0.00017 0.00000 -0.00175 -0.00200 1.84140 A31 1.57486 -0.00026 0.00000 -0.01284 -0.01276 1.56210 A32 1.87237 0.00039 0.00000 0.00308 0.00286 1.87523 A33 1.75826 0.00022 0.00000 0.01735 0.01753 1.77579 A34 2.21690 -0.00012 0.00000 0.00146 0.00127 2.21817 A35 2.02704 0.00030 0.00000 0.00051 0.00061 2.02766 A36 1.90504 -0.00033 0.00000 -0.00465 -0.00459 1.90045 A37 1.86033 -0.00013 0.00000 0.00027 0.00004 1.86037 A38 1.52486 0.00004 0.00000 0.00386 0.00397 1.52883 A39 1.81626 -0.00006 0.00000 -0.01579 -0.01564 1.80062 A40 2.22508 -0.00019 0.00000 -0.00174 -0.00196 2.22312 A41 1.89878 0.00024 0.00000 0.00483 0.00496 1.90374 A42 2.03254 0.00001 0.00000 0.00205 0.00210 2.03464 A43 1.85115 -0.00024 0.00000 -0.00409 -0.00427 1.84687 A44 1.84643 0.00009 0.00000 0.00400 0.00384 1.85027 A45 1.87298 0.00024 0.00000 0.00023 0.00029 1.87327 A46 1.91513 -0.00026 0.00000 -0.00772 -0.00773 1.90740 A47 1.91585 0.00028 0.00000 0.00191 0.00190 1.91774 A48 1.90983 0.00012 0.00000 0.00733 0.00732 1.91716 A49 1.91875 -0.00032 0.00000 -0.00069 -0.00071 1.91804 A50 1.93041 -0.00005 0.00000 -0.00103 -0.00104 1.92937 D1 0.08673 -0.00003 0.00000 0.00072 0.00075 0.08748 D2 2.97196 0.00004 0.00000 0.00272 0.00283 2.97479 D3 2.84313 -0.00016 0.00000 -0.01350 -0.01325 2.82988 D4 -0.55482 -0.00009 0.00000 -0.01150 -0.01118 -0.56599 D5 -1.75857 0.00012 0.00000 0.00924 0.00909 -1.74949 D6 1.12666 0.00019 0.00000 0.01124 0.01116 1.13782 D7 1.03406 -0.00011 0.00000 0.06422 0.06437 1.09843 D8 -0.96637 -0.00016 0.00000 0.06673 0.06664 -0.89973 D9 -3.13877 0.00043 0.00000 0.06582 0.06587 -3.07290 D10 -1.73312 0.00004 0.00000 0.07763 0.07765 -1.65547 D11 2.54963 -0.00001 0.00000 0.08015 0.07992 2.62956 D12 0.37723 0.00059 0.00000 0.07923 0.07915 0.45638 D13 2.81947 0.00026 0.00000 0.06786 0.06803 2.88749 D14 0.81903 0.00021 0.00000 0.07037 0.07030 0.88933 D15 -1.35337 0.00081 0.00000 0.06946 0.06953 -1.28384 D16 3.11085 -0.00021 0.00000 0.01698 0.01672 3.12757 D17 0.86877 0.00000 0.00000 0.01744 0.01741 0.88618 D18 -1.16683 -0.00002 0.00000 0.01550 0.01539 -1.15144 D19 -1.06213 -0.00012 0.00000 0.01893 0.01875 -1.04337 D20 2.97898 0.00009 0.00000 0.01939 0.01945 2.99842 D21 0.94338 0.00007 0.00000 0.01744 0.01743 0.96080 D22 1.07719 -0.00070 0.00000 0.01012 0.00951 1.08669 D23 -1.16490 -0.00049 0.00000 0.01058 0.01020 -1.15470 D24 3.08269 -0.00051 0.00000 0.00863 0.00818 3.09087 D25 -2.85920 -0.00001 0.00000 -0.01696 -0.01703 -2.87623 D26 0.04880 -0.00015 0.00000 -0.02548 -0.02546 0.02335 D27 0.02589 0.00005 0.00000 -0.01419 -0.01420 0.01169 D28 2.93389 -0.00008 0.00000 -0.02272 -0.02263 2.91127 D29 -3.00757 0.00014 0.00000 0.00827 0.00811 -2.99947 D30 0.59910 0.00009 0.00000 -0.00323 -0.00355 0.59555 D31 -1.17827 0.00004 0.00000 0.01290 0.01290 -1.16537 D32 -0.10128 0.00002 0.00000 0.00011 0.00007 -0.10121 D33 -2.77780 -0.00003 0.00000 -0.01138 -0.01158 -2.78938 D34 1.72802 -0.00008 0.00000 0.00475 0.00487 1.73289 D35 -0.71880 0.00027 0.00000 0.07386 0.07381 -0.64499 D36 1.38201 -0.00004 0.00000 0.07776 0.07761 1.45962 D37 -2.89366 -0.00002 0.00000 0.07267 0.07277 -2.82089 D38 2.87623 0.00022 0.00000 0.06094 0.06089 2.93712 D39 -1.30614 -0.00009 0.00000 0.06483 0.06469 -1.24145 D40 0.70137 -0.00007 0.00000 0.05975 0.05985 0.76122 D41 1.07420 0.00000 0.00000 0.06762 0.06751 1.14171 D42 -3.10818 -0.00032 0.00000 0.07151 0.07131 -3.03686 D43 -1.10066 -0.00030 0.00000 0.06643 0.06647 -1.03419 D44 -3.09610 -0.00004 0.00000 0.01310 0.01304 -3.08306 D45 0.93240 0.00009 0.00000 0.01593 0.01607 0.94847 D46 -1.05942 0.00023 0.00000 0.01260 0.01255 -1.04687 D47 -0.98121 0.00000 0.00000 0.01510 0.01513 -0.96608 D48 3.04729 0.00013 0.00000 0.01792 0.01816 3.06545 D49 1.05547 0.00027 0.00000 0.01460 0.01464 1.07011 D50 1.08038 0.00018 0.00000 0.00537 0.00578 1.08616 D51 -1.17430 0.00031 0.00000 0.00820 0.00882 -1.16549 D52 3.11706 0.00045 0.00000 0.00487 0.00529 3.12236 D53 0.22626 -0.00057 0.00000 -0.10216 -0.10238 0.12388 D54 -1.85705 -0.00028 0.00000 -0.10773 -0.10774 -1.96479 D55 2.40373 -0.00038 0.00000 -0.10645 -0.10672 2.29701 D56 2.33716 -0.00037 0.00000 -0.10756 -0.10778 2.22939 D57 0.25386 -0.00008 0.00000 -0.11313 -0.11314 0.14072 D58 -1.76855 -0.00018 0.00000 -0.11185 -0.11212 -1.88066 D59 -1.92909 -0.00059 0.00000 -0.11016 -0.11011 -2.03919 D60 2.27079 -0.00030 0.00000 -0.11573 -0.11547 2.15532 D61 0.24839 -0.00040 0.00000 -0.11446 -0.11445 0.13394 D62 0.07706 0.00006 0.00000 -0.02145 -0.02148 0.05558 D63 1.81675 -0.00008 0.00000 -0.01684 -0.01701 1.79975 D64 -1.87189 0.00008 0.00000 -0.00562 -0.00576 -1.87765 D65 -1.73600 0.00014 0.00000 -0.00747 -0.00733 -1.74333 D66 0.00369 0.00000 0.00000 -0.00285 -0.00285 0.00084 D67 2.59823 0.00016 0.00000 0.00836 0.00840 2.60663 D68 1.96793 0.00035 0.00000 -0.00216 -0.00205 1.96588 D69 -2.57556 0.00021 0.00000 0.00246 0.00242 -2.57314 D70 0.01898 0.00037 0.00000 0.01367 0.01367 0.03265 D71 2.13108 0.00021 0.00000 -0.00107 -0.00118 2.12989 D72 -2.48344 0.00009 0.00000 -0.00670 -0.00661 -2.49006 D73 0.16409 -0.00021 0.00000 -0.01078 -0.01076 0.15333 D74 -2.17311 -0.00008 0.00000 -0.00352 -0.00339 -2.17650 D75 -0.19500 -0.00015 0.00000 -0.00874 -0.00876 -0.20377 D76 2.46743 -0.00009 0.00000 -0.00040 -0.00045 2.46698 D77 0.29504 0.00012 0.00000 0.00202 0.00201 0.29705 D78 2.36864 0.00026 0.00000 0.00667 0.00667 2.37531 D79 -1.78965 0.00021 0.00000 0.00164 0.00163 -1.78802 D80 -0.28297 0.00012 0.00000 0.00537 0.00537 -0.27760 D81 -2.35998 0.00023 0.00000 0.01041 0.01040 -2.34958 D82 1.79986 0.00042 0.00000 0.00741 0.00742 1.80728 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.192966 0.001800 NO RMS Displacement 0.035981 0.001200 NO Predicted change in Energy=-3.663154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138015 -1.369460 0.362710 2 1 0 -1.022841 -2.451474 0.317342 3 6 0 -0.808245 -0.709649 1.532241 4 1 0 -0.364437 -1.259168 2.358571 5 6 0 -0.762310 0.701225 1.525554 6 1 0 -0.274328 1.230101 2.340378 7 6 0 -1.077701 1.362841 0.352627 8 1 0 -0.918268 2.438225 0.292276 9 6 0 -2.098160 -0.764222 -0.639007 10 1 0 -3.104896 -1.155454 -0.438111 11 1 0 -1.853079 -1.111606 -1.652351 12 6 0 -2.131585 0.791641 -0.573183 13 1 0 -3.113146 1.117292 -0.201729 14 1 0 -2.038614 1.226481 -1.576762 15 6 0 0.705838 0.662861 -0.895683 16 1 0 0.365291 1.283679 -1.713140 17 6 0 0.726568 -0.718939 -0.850486 18 1 0 0.407663 -1.405661 -1.622186 19 8 0 1.784506 -1.131198 -0.050131 20 8 0 1.781809 1.155419 -0.155134 21 6 0 2.578507 0.030281 0.172534 22 1 0 2.867085 0.073964 1.226602 23 1 0 3.473762 0.002690 -0.473587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089072 0.000000 3 C 1.382716 2.134476 0.000000 4 H 2.143374 2.453916 1.087087 0.000000 5 C 2.404392 3.386320 1.411637 2.166878 0.000000 6 H 3.378586 4.266959 2.168129 2.490966 1.087094 7 C 2.732986 3.814874 2.399856 3.377498 1.383100 8 H 3.814671 4.890882 3.385074 4.271653 2.135993 9 C 1.513812 2.217597 2.526099 3.498034 2.935533 10 H 2.134416 2.566190 3.058698 3.916925 3.576443 11 H 2.153666 2.522744 3.375630 4.280809 3.817750 12 C 2.556058 3.541207 2.904808 3.990465 2.507546 13 H 3.225472 4.168321 3.414225 4.445009 2.946702 14 H 3.363264 4.259904 3.863717 4.946531 3.395469 15 C 3.018887 3.762824 3.173491 3.928085 2.831840 16 H 3.688933 4.472264 3.985353 4.855657 3.478487 17 C 2.317691 2.725057 2.834277 3.432228 3.143118 18 H 2.515997 2.627135 3.451561 4.057588 3.964350 19 O 2.961138 3.123998 3.066588 3.230507 3.510958 20 O 3.894682 4.593362 3.610276 4.093325 3.082782 21 C 3.975925 4.376047 3.723760 3.886175 3.666318 22 H 4.344031 4.726110 3.770347 3.674415 3.695312 23 H 4.883715 5.183429 4.781878 4.934083 4.735907 6 7 8 9 10 6 H 0.000000 7 C 2.148065 0.000000 8 H 2.463523 1.088812 0.000000 9 C 4.022490 2.559116 3.537669 0.000000 10 H 4.628497 3.328152 4.269582 1.098607 0.000000 11 H 4.890597 3.277810 4.154124 1.098912 1.744520 12 C 3.482885 1.514617 2.220900 1.557613 2.180998 13 H 3.812339 2.123827 2.608907 2.182087 2.285020 14 H 4.296127 2.159743 2.493351 2.201325 2.847296 15 C 3.428495 2.286758 2.683447 3.156716 4.247038 16 H 4.104021 2.521088 2.646165 3.378795 4.429138 17 C 3.870680 3.006107 3.738860 2.832995 3.878235 18 H 4.807730 3.710903 4.494299 2.767171 3.715200 19 O 3.940694 3.817680 4.490324 3.944178 4.904831 20 O 3.234325 2.911639 3.022612 4.355836 5.412955 21 C 3.778596 3.895640 4.247349 4.812593 5.837801 22 H 3.527836 4.241034 4.559780 5.369982 6.320386 23 H 4.844906 4.821665 5.080187 5.626885 6.679917 11 12 13 14 15 11 H 0.000000 12 C 2.205566 0.000000 13 H 2.942798 1.098858 0.000000 14 H 2.346655 1.097680 1.748501 0.000000 15 C 3.204580 2.858595 3.908033 2.883324 0.000000 16 H 3.265310 2.788547 3.796258 2.408450 1.081491 17 C 2.729790 3.244655 4.305349 3.458088 1.382694 18 H 2.279985 3.518001 4.558409 3.593677 2.212577 19 O 3.974861 4.393935 5.391260 4.743997 2.257682 20 O 4.538002 3.952436 4.895325 4.076973 1.395972 21 C 4.926770 4.829154 5.806598 5.080231 2.246805 22 H 5.654546 5.361062 6.236331 5.766544 3.085754 23 H 5.568337 5.661473 6.686075 5.753343 2.876698 16 17 18 19 20 16 H 0.000000 17 C 2.210242 0.000000 18 H 2.691212 1.081114 0.000000 19 O 3.257515 1.389158 2.107696 0.000000 20 O 2.109586 2.260589 3.255710 2.289028 0.000000 21 C 3.166243 2.244455 3.161567 1.424447 1.417050 22 H 4.045301 3.086228 4.043963 2.062629 2.063144 23 H 3.583296 2.865288 3.564224 2.078124 2.071931 21 22 23 21 C 0.000000 22 H 1.093730 0.000000 23 H 1.104407 1.806593 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143623 1.371591 0.245659 2 1 0 1.034485 2.452460 0.168928 3 6 0 0.845377 0.752184 1.445362 4 1 0 0.430864 1.331341 2.266650 5 6 0 0.789648 -0.657779 1.485603 6 1 0 0.323287 -1.156454 2.331536 7 6 0 1.064418 -1.359078 0.325582 8 1 0 0.895888 -2.434568 0.304840 9 6 0 2.068460 0.727100 -0.764754 10 1 0 3.083523 1.116709 -0.607307 11 1 0 1.794799 1.043734 -1.780854 12 6 0 2.093289 -0.826068 -0.649810 13 1 0 3.083536 -1.147290 -0.298077 14 1 0 1.966634 -1.292105 -1.635542 15 6 0 -0.751745 -0.685577 -0.889824 16 1 0 -0.440656 -1.334906 -1.696805 17 6 0 -0.761666 0.697081 -0.888627 18 1 0 -0.461900 1.356217 -1.691427 19 8 0 -1.791737 1.143008 -0.070175 20 8 0 -1.807836 -1.145751 -0.101376 21 6 0 -2.586431 -0.004516 0.213904 22 1 0 -2.842848 -0.012150 1.277124 23 1 0 -3.500865 0.009333 -0.405235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534904 0.9983017 0.9270635 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 649.0957382005 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005122 -0.000091 0.001379 Ang= 0.61 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=164757679. 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) = -500.490457301 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 0.000339892 -0.000063525 0.000257597 2 1 -0.000054314 0.000030118 0.000024305 3 6 0.000124246 -0.000020108 -0.000132993 4 1 -0.000018918 -0.000057539 0.000019656 5 6 0.000045629 -0.000122302 0.000094563 6 1 0.000067675 -0.000069188 -0.000030670 7 6 -0.000154604 0.000199286 0.000301611 8 1 0.000064416 -0.000017410 0.000014651 9 6 -0.000577238 0.000455288 0.000017988 10 1 -0.000057240 0.000057354 0.000248801 11 1 -0.000076794 0.000021584 -0.000012813 12 6 0.000171843 -0.000393121 -0.000578757 13 1 -0.000057638 -0.000167611 -0.000119934 14 1 0.000188678 0.000039107 -0.000065085 15 6 0.000962751 0.000612513 0.000162988 16 1 0.000117307 -0.000046724 -0.000054869 17 6 -0.000695589 -0.000444573 -0.000624108 18 1 -0.000267474 -0.000102672 0.000076776 19 8 0.001507354 0.001113077 0.000296142 20 8 -0.001698030 0.001043582 -0.000021231 21 6 0.000065001 -0.002019094 0.000154147 22 1 0.000002688 0.000177592 -0.000021323 23 1 0.000000360 -0.000225631 -0.000007441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019094 RMS 0.000480207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363600 RMS 0.000196974 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 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00064 0.00269 0.00450 0.00515 Eigenvalues --- 0.01346 0.01452 0.01504 0.01609 0.02306 Eigenvalues --- 0.02390 0.02539 0.02841 0.03222 0.03518 Eigenvalues --- 0.03620 0.04083 0.04364 0.04647 0.05188 Eigenvalues --- 0.05189 0.05472 0.07197 0.07225 0.07509 Eigenvalues --- 0.07547 0.07946 0.08543 0.09219 0.09483 Eigenvalues --- 0.09667 0.10158 0.10680 0.10970 0.11810 Eigenvalues --- 0.11868 0.12639 0.14558 0.18563 0.18990 Eigenvalues --- 0.23159 0.25527 0.25814 0.25854 0.28654 Eigenvalues --- 0.29257 0.29887 0.30414 0.31515 0.31910 Eigenvalues --- 0.31981 0.32752 0.33970 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37378 0.38793 0.39105 Eigenvalues --- 0.41522 0.41607 0.43860 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 0.56302 0.56046 0.17470 -0.17434 -0.15662 D76 R18 D4 D30 D12 1 0.15515 -0.12362 0.11897 -0.11636 -0.11455 RFO step: Lambda0=5.433872155D-08 Lambda=-2.66019544D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04011766 RMS(Int)= 0.00099711 Iteration 2 RMS(Cart)= 0.00124918 RMS(Int)= 0.00029259 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00029259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 -0.00004 0.00000 -0.00011 -0.00011 2.05794 R2 2.61295 -0.00015 0.00000 -0.00054 -0.00047 2.61249 R3 2.86069 0.00037 0.00000 0.00193 0.00192 2.86261 R4 4.37980 0.00010 0.00000 -0.02812 -0.02811 4.35169 R5 2.05430 0.00004 0.00000 0.00005 0.00005 2.05434 R6 2.66761 -0.00008 0.00000 0.00001 0.00013 2.66773 R7 2.05431 -0.00003 0.00000 0.00002 0.00002 2.05433 R8 2.61368 0.00014 0.00000 -0.00153 -0.00150 2.61218 R9 2.05756 -0.00001 0.00000 0.00013 0.00013 2.05769 R10 2.86221 0.00035 0.00000 -0.00085 -0.00089 2.86132 R11 4.32135 -0.00012 0.00000 0.03261 0.03258 4.35392 R12 2.07607 0.00008 0.00000 0.00004 0.00004 2.07611 R13 2.07664 -0.00001 0.00000 -0.00080 -0.00080 2.07584 R14 2.94346 -0.00036 0.00000 0.00252 0.00245 2.94591 R15 2.07654 -0.00004 0.00000 -0.00018 -0.00018 2.07636 R16 2.07431 0.00009 0.00000 0.00101 0.00101 2.07533 R17 2.04372 -0.00002 0.00000 -0.00020 -0.00020 2.04353 R18 2.61291 0.00037 0.00000 0.00099 0.00070 2.61361 R19 2.63800 -0.00066 0.00000 -0.00920 -0.00928 2.62873 R20 2.04301 0.00009 0.00000 0.00048 0.00048 2.04349 R21 2.62513 0.00071 0.00000 0.00926 0.00918 2.63431 R22 2.69181 -0.00118 0.00000 -0.01458 -0.01438 2.67743 R23 2.67784 0.00136 0.00000 0.01480 0.01500 2.69283 R24 2.06685 -0.00001 0.00000 -0.00016 -0.00016 2.06669 R25 2.08703 0.00001 0.00000 0.00003 0.00003 2.08705 A1 2.07614 -0.00005 0.00000 0.00114 0.00115 2.07728 A2 2.02276 0.00003 0.00000 -0.00157 -0.00126 2.02149 A3 1.74363 0.00005 0.00000 -0.00582 -0.00567 1.73796 A4 2.11786 0.00001 0.00000 -0.00856 -0.00918 2.10867 A5 1.68801 -0.00005 0.00000 0.01218 0.01237 1.70038 A6 1.62248 0.00003 0.00000 0.01625 0.01600 1.63849 A7 2.09334 -0.00006 0.00000 0.00313 0.00328 2.09662 A8 2.07223 0.00005 0.00000 -0.00356 -0.00388 2.06834 A9 2.08925 0.00003 0.00000 0.00158 0.00175 2.09100 A10 2.09128 -0.00003 0.00000 -0.00168 -0.00149 2.08979 A11 2.06541 -0.00001 0.00000 0.00407 0.00370 2.06911 A12 2.10051 0.00004 0.00000 -0.00373 -0.00357 2.09694 A13 2.07839 0.00000 0.00000 -0.00149 -0.00151 2.07688 A14 2.09051 0.00000 0.00000 0.01559 0.01500 2.10551 A15 1.70990 -0.00003 0.00000 -0.00840 -0.00817 1.70173 A16 2.02693 0.00004 0.00000 -0.00276 -0.00252 2.02441 A17 1.72932 -0.00007 0.00000 0.00320 0.00331 1.73263 A18 1.66451 0.00001 0.00000 -0.02034 -0.02056 1.64396 A19 1.89424 0.00002 0.00000 -0.00728 -0.00682 1.88742 A20 1.92022 -0.00004 0.00000 -0.00028 0.00027 1.92049 A21 1.96601 0.00002 0.00000 0.00459 0.00295 1.96896 A22 1.83426 0.00005 0.00000 0.00307 0.00281 1.83707 A23 1.90532 -0.00001 0.00000 0.00134 0.00193 1.90725 A24 1.93855 -0.00004 0.00000 -0.00171 -0.00131 1.93724 A25 1.96882 0.00002 0.00000 0.00095 -0.00075 1.96807 A26 1.87879 0.00006 0.00000 0.00542 0.00593 1.88472 A27 1.92892 -0.00002 0.00000 -0.00567 -0.00513 1.92379 A28 1.90654 -0.00021 0.00000 -0.00104 -0.00048 1.90606 A29 1.93397 0.00010 0.00000 0.00329 0.00373 1.93771 A30 1.84140 0.00004 0.00000 -0.00309 -0.00334 1.83806 A31 1.56210 0.00006 0.00000 -0.01708 -0.01687 1.54523 A32 1.87523 -0.00006 0.00000 -0.00748 -0.00806 1.86717 A33 1.77579 -0.00021 0.00000 0.00446 0.00483 1.78063 A34 2.21817 -0.00006 0.00000 0.00131 0.00109 2.21926 A35 2.02766 -0.00001 0.00000 0.00610 0.00613 2.03379 A36 1.90045 0.00017 0.00000 0.00471 0.00464 1.90509 A37 1.86037 -0.00003 0.00000 0.00902 0.00845 1.86882 A38 1.52883 0.00000 0.00000 0.01192 0.01210 1.54092 A39 1.80062 0.00009 0.00000 -0.00728 -0.00689 1.79373 A40 2.22312 0.00008 0.00000 0.00006 -0.00008 2.22304 A41 1.90374 -0.00024 0.00000 -0.00416 -0.00421 1.89953 A42 2.03464 0.00014 0.00000 -0.00383 -0.00376 2.03088 A43 1.84687 0.00018 0.00000 0.00469 0.00435 1.85123 A44 1.85027 -0.00016 0.00000 -0.00424 -0.00456 1.84572 A45 1.87327 0.00004 0.00000 0.00028 0.00030 1.87357 A46 1.90740 0.00009 0.00000 0.00915 0.00912 1.91653 A47 1.91774 -0.00016 0.00000 -0.00019 -0.00018 1.91756 A48 1.91716 -0.00014 0.00000 -0.00946 -0.00949 1.90767 A49 1.91804 0.00016 0.00000 0.00013 0.00014 1.91818 A50 1.92937 0.00000 0.00000 0.00013 0.00011 1.92949 D1 0.08748 0.00000 0.00000 0.00754 0.00762 0.09510 D2 2.97479 0.00007 0.00000 0.01280 0.01294 2.98774 D3 2.82988 -0.00002 0.00000 -0.01858 -0.01835 2.81153 D4 -0.56599 0.00005 0.00000 -0.01332 -0.01302 -0.57902 D5 -1.74949 -0.00001 0.00000 0.00669 0.00645 -1.74304 D6 1.13782 0.00006 0.00000 0.01195 0.01177 1.14960 D7 1.09843 0.00002 0.00000 0.05641 0.05659 1.15502 D8 -0.89973 -0.00004 0.00000 0.05693 0.05687 -0.84287 D9 -3.07290 0.00004 0.00000 0.05603 0.05622 -3.01669 D10 -1.65547 0.00006 0.00000 0.08112 0.08118 -1.57429 D11 2.62956 0.00000 0.00000 0.08164 0.08145 2.71101 D12 0.45638 0.00008 0.00000 0.08074 0.08080 0.53718 D13 2.88749 0.00010 0.00000 0.05789 0.05816 2.94566 D14 0.88933 0.00004 0.00000 0.05841 0.05843 0.94777 D15 -1.28384 0.00011 0.00000 0.05751 0.05779 -1.22605 D16 3.12757 0.00008 0.00000 0.03740 0.03741 -3.11821 D17 0.88618 0.00000 0.00000 0.03155 0.03150 0.91768 D18 -1.15144 -0.00015 0.00000 0.03314 0.03300 -1.11844 D19 -1.04337 0.00002 0.00000 0.04053 0.04060 -1.00277 D20 2.99842 -0.00006 0.00000 0.03468 0.03470 3.03313 D21 0.96080 -0.00021 0.00000 0.03627 0.03620 0.99700 D22 1.08669 0.00004 0.00000 0.03626 0.03601 1.12270 D23 -1.15470 -0.00005 0.00000 0.03041 0.03011 -1.12459 D24 3.09087 -0.00020 0.00000 0.03200 0.03160 3.12247 D25 -2.87623 -0.00005 0.00000 -0.01252 -0.01258 -2.88881 D26 0.02335 -0.00005 0.00000 -0.01919 -0.01923 0.00412 D27 0.01169 0.00001 0.00000 -0.00703 -0.00704 0.00466 D28 2.91127 0.00001 0.00000 -0.01371 -0.01368 2.89758 D29 -2.99947 0.00002 0.00000 0.01420 0.01411 -2.98535 D30 0.59555 -0.00009 0.00000 -0.01278 -0.01311 0.58244 D31 -1.16537 -0.00008 0.00000 0.01238 0.01259 -1.15278 D32 -0.10121 0.00001 0.00000 0.00779 0.00774 -0.09347 D33 -2.78938 -0.00010 0.00000 -0.01919 -0.01949 -2.80887 D34 1.73289 -0.00010 0.00000 0.00597 0.00621 1.73910 D35 -0.64499 0.00022 0.00000 0.08182 0.08184 -0.56315 D36 1.45962 0.00001 0.00000 0.08477 0.08480 1.54442 D37 -2.82089 0.00008 0.00000 0.08116 0.08143 -2.73946 D38 2.93712 0.00012 0.00000 0.05547 0.05532 2.99244 D39 -1.24145 -0.00009 0.00000 0.05842 0.05827 -1.18318 D40 0.76122 -0.00002 0.00000 0.05481 0.05491 0.81613 D41 1.14171 0.00019 0.00000 0.06309 0.06276 1.20447 D42 -3.03686 -0.00002 0.00000 0.06605 0.06572 -2.97115 D43 -1.03419 0.00005 0.00000 0.06243 0.06235 -0.97184 D44 -3.08306 0.00000 0.00000 0.03307 0.03305 -3.05001 D45 0.94847 0.00006 0.00000 0.04027 0.04019 0.98866 D46 -1.04687 -0.00002 0.00000 0.03585 0.03593 -1.01094 D47 -0.96608 -0.00003 0.00000 0.03006 0.03011 -0.93598 D48 3.06545 0.00003 0.00000 0.03726 0.03725 3.10270 D49 1.07011 -0.00005 0.00000 0.03284 0.03298 1.10309 D50 1.08616 0.00000 0.00000 0.02315 0.02347 1.10964 D51 -1.16549 0.00005 0.00000 0.03035 0.03061 -1.13488 D52 3.12236 -0.00002 0.00000 0.02593 0.02635 -3.13448 D53 0.12388 -0.00018 0.00000 -0.10657 -0.10654 0.01734 D54 -1.96479 -0.00013 0.00000 -0.11329 -0.11321 -2.07799 D55 2.29701 -0.00011 0.00000 -0.11081 -0.11100 2.18602 D56 2.22939 -0.00015 0.00000 -0.11186 -0.11191 2.11748 D57 0.14072 -0.00010 0.00000 -0.11858 -0.11857 0.02215 D58 -1.88066 -0.00008 0.00000 -0.11610 -0.11636 -1.99703 D59 -2.03919 -0.00011 0.00000 -0.10831 -0.10810 -2.14729 D60 2.15532 -0.00006 0.00000 -0.11504 -0.11476 2.04056 D61 0.13394 -0.00004 0.00000 -0.11256 -0.11255 0.02139 D62 0.05558 -0.00008 0.00000 -0.04778 -0.04776 0.00781 D63 1.79975 -0.00006 0.00000 -0.02442 -0.02459 1.77516 D64 -1.87765 -0.00006 0.00000 -0.04189 -0.04200 -1.91965 D65 -1.74333 -0.00007 0.00000 -0.01904 -0.01884 -1.76217 D66 0.00084 -0.00006 0.00000 0.00433 0.00433 0.00518 D67 2.60663 -0.00006 0.00000 -0.01315 -0.01308 2.59356 D68 1.96588 -0.00027 0.00000 -0.04406 -0.04395 1.92193 D69 -2.57314 -0.00025 0.00000 -0.02069 -0.02077 -2.59391 D70 0.03265 -0.00025 0.00000 -0.03817 -0.03818 -0.00553 D71 2.12989 0.00002 0.00000 0.02422 0.02383 2.15373 D72 -2.49006 -0.00002 0.00000 0.00853 0.00857 -2.48149 D73 0.15333 0.00012 0.00000 0.02878 0.02889 0.18222 D74 -2.17650 0.00017 0.00000 0.02398 0.02434 -2.15216 D75 -0.20377 0.00008 0.00000 0.02906 0.02896 -0.17481 D76 2.46698 0.00008 0.00000 0.01507 0.01501 2.48199 D77 0.29705 -0.00003 0.00000 -0.01109 -0.01105 0.28600 D78 2.37531 -0.00013 0.00000 -0.01719 -0.01719 2.35812 D79 -1.78802 -0.00016 0.00000 -0.01131 -0.01129 -1.79931 D80 -0.27760 -0.00012 0.00000 -0.01106 -0.01112 -0.28873 D81 -2.34958 -0.00018 0.00000 -0.01696 -0.01697 -2.36654 D82 1.80728 -0.00020 0.00000 -0.01106 -0.01108 1.79620 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.194015 0.001800 NO RMS Displacement 0.040083 0.001200 NO Predicted change in Energy=-1.646017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111396 -1.365858 0.361317 2 1 0 -0.979390 -2.445617 0.309853 3 6 0 -0.788804 -0.705842 1.532442 4 1 0 -0.327114 -1.247117 2.354437 5 6 0 -0.782508 0.705847 1.530472 6 1 0 -0.311861 1.244106 2.349356 7 6 0 -1.103864 1.366323 0.359456 8 1 0 -0.959981 2.444276 0.304878 9 6 0 -2.111740 -0.776283 -0.611521 10 1 0 -3.110723 -1.143908 -0.339735 11 1 0 -1.926477 -1.163453 -1.622687 12 6 0 -2.116970 0.782592 -0.602581 13 1 0 -3.112605 1.139063 -0.304398 14 1 0 -1.956036 1.182899 -1.612499 15 6 0 0.715927 0.685718 -0.878905 16 1 0 0.380266 1.333744 -1.676898 17 6 0 0.716060 -0.697316 -0.870112 18 1 0 0.385595 -1.358735 -1.659210 19 8 0 1.787757 -1.142361 -0.097663 20 8 0 1.778969 1.147134 -0.109427 21 6 0 2.578811 0.001796 0.171711 22 1 0 2.867696 0.012686 1.226457 23 1 0 3.473791 0.000173 -0.475401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089016 0.000000 3 C 1.382469 2.134916 0.000000 4 H 2.145163 2.458088 1.087112 0.000000 5 C 2.401468 3.385321 1.411704 2.168034 0.000000 6 H 3.376901 4.268398 2.167283 2.491275 1.087107 7 C 2.732192 3.814295 2.401880 3.378367 1.382309 8 H 3.813558 4.889934 3.385182 4.269379 2.134411 9 C 1.514827 2.217616 2.520258 3.493349 2.924329 10 H 2.130269 2.580502 3.014674 3.875268 3.512813 11 H 2.154437 2.505120 3.385048 4.287479 3.839968 12 C 2.560491 3.542309 2.921949 4.008399 2.517259 13 H 3.274545 4.216378 3.489657 4.530146 2.997295 14 H 3.332496 4.220829 3.849731 4.928991 3.388659 15 C 3.014336 3.753999 3.164688 3.908745 2.837395 16 H 3.696921 4.481006 3.978253 4.838687 3.468936 17 C 2.302815 2.706183 2.834952 3.433396 3.158698 18 H 2.514669 2.630913 3.462965 4.077962 3.975051 19 O 2.943756 3.085717 3.080010 3.239823 3.559910 20 O 3.858877 4.548868 3.566891 4.029721 3.073299 21 C 3.940058 4.320847 3.700429 3.842978 3.693289 22 H 4.299072 4.656553 3.738970 3.614727 3.727852 23 H 4.856961 5.140947 4.764410 4.900060 4.757897 6 7 8 9 10 6 H 0.000000 7 C 2.145206 0.000000 8 H 2.457714 1.088881 0.000000 9 C 4.011026 2.559174 3.540951 0.000000 10 H 4.557131 3.289014 4.232762 1.098628 0.000000 11 H 4.917362 3.317431 4.203014 1.098489 1.746078 12 C 3.490751 1.514147 2.218850 1.558909 2.183583 13 H 3.859742 2.127766 2.590094 2.182798 2.283245 14 H 4.289913 2.156026 2.501906 2.205582 2.892621 15 C 3.433630 2.303997 2.702321 3.194471 4.275686 16 H 4.086294 2.520008 2.637609 3.434725 4.484838 17 C 3.897526 3.013730 3.749575 2.840696 3.889089 18 H 4.830096 3.703977 4.486770 2.770124 3.743182 19 O 4.011424 3.855376 4.536085 3.950208 4.904458 20 O 3.229023 2.928928 3.058770 4.369124 5.404721 21 C 3.826416 3.931829 4.301917 4.818727 5.826236 22 H 3.589830 4.284543 4.627423 5.366136 6.287460 23 H 4.884443 4.849565 5.122578 5.640884 6.684546 11 12 13 14 15 11 H 0.000000 12 C 2.205447 0.000000 13 H 2.906263 1.098761 0.000000 14 H 2.346560 1.098216 1.746626 0.000000 15 C 3.309826 2.847990 3.897851 2.815091 0.000000 16 H 3.399999 2.773826 3.757899 2.342052 1.081387 17 C 2.786872 3.207453 4.283806 3.350588 1.383062 18 H 2.320592 3.458985 4.506874 3.456200 2.213094 19 O 4.015181 4.382611 5.409361 4.660209 2.258546 20 O 4.621590 3.943911 4.895465 4.026260 1.391064 21 C 4.987514 4.822813 5.823425 5.014305 2.245413 22 H 5.699563 5.365167 6.275049 5.718169 3.084741 23 H 5.642091 5.646677 6.686324 5.672288 2.870296 16 17 18 19 20 16 H 0.000000 17 C 2.211078 0.000000 18 H 2.692542 1.081368 0.000000 19 O 3.256702 1.394014 2.109811 0.000000 20 O 2.109066 2.260622 3.259248 2.289541 0.000000 21 C 3.166235 2.245884 3.164414 1.416836 1.424985 22 H 4.044993 3.086947 4.045824 2.062449 2.063221 23 H 3.576577 2.871823 3.575610 2.071419 2.078912 21 22 23 21 C 0.000000 22 H 1.093646 0.000000 23 H 1.104420 1.806607 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107636 1.367178 0.284187 2 1 0 0.973914 2.446759 0.233405 3 6 0 0.821753 0.710891 1.466887 4 1 0 0.385775 1.254763 2.301117 5 6 0 0.815634 -0.700797 1.469624 6 1 0 0.370786 -1.236464 2.304473 7 6 0 1.100504 -1.364995 0.291292 8 1 0 0.955172 -2.443126 0.244663 9 6 0 2.077322 0.774561 -0.717420 10 1 0 3.084218 1.143120 -0.478028 11 1 0 1.860619 1.158482 -1.723563 12 6 0 2.083086 -0.784277 -0.703665 13 1 0 3.087577 -1.139726 -0.435471 14 1 0 1.890871 -1.187823 -1.706802 15 6 0 -0.757054 -0.688476 -0.892009 16 1 0 -0.446279 -1.339029 -1.697986 17 6 0 -0.757142 0.694579 -0.887636 18 1 0 -0.451503 1.353492 -1.688745 19 8 0 -1.804358 1.142021 -0.083639 20 8 0 -1.795560 -1.147499 -0.088354 21 6 0 -2.586456 -0.001321 0.213876 22 1 0 -2.842377 -0.008856 1.277131 23 1 0 -3.501139 -0.001828 -0.405074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9504881 0.9979887 0.9269480 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 648.9358990468 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.011991 -0.000178 -0.003634 Ang= -1.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490554591 A.U. after 12 cycles NFock= 12 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 -0.000309373 -0.000307087 0.000057404 2 1 0.000102315 0.000021687 0.000048776 3 6 -0.000053207 0.000000857 -0.000129146 4 1 0.000049440 0.000038193 -0.000030744 5 6 0.000221023 0.000031078 0.000004575 6 1 -0.000012990 0.000022397 -0.000001804 7 6 -0.000112047 0.000376382 0.000064008 8 1 -0.000075824 0.000033738 0.000031064 9 6 0.000208809 0.000433243 -0.000179677 10 1 -0.000039260 0.000161321 0.000137068 11 1 -0.000106441 0.000122527 -0.000044134 12 6 -0.000180790 -0.000627364 0.000110657 13 1 -0.000070072 -0.000126411 -0.000011194 14 1 0.000054047 -0.000148755 -0.000041407 15 6 -0.000891164 -0.000257066 -0.000313623 16 1 -0.000018782 0.000118551 0.000114935 17 6 0.001243690 0.000276913 0.000011495 18 1 0.000123210 0.000118094 -0.000008133 19 8 -0.001870433 -0.001405145 0.000040400 20 8 0.001705772 -0.001652351 0.000165977 21 6 0.000018286 0.002698539 -0.000030418 22 1 0.000028373 -0.000274312 0.000023654 23 1 -0.000014582 0.000344973 -0.000019732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002698539 RMS 0.000571457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001701991 RMS 0.000231960 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 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00054 0.00090 0.00297 0.00534 Eigenvalues --- 0.01344 0.01451 0.01501 0.01608 0.02306 Eigenvalues --- 0.02422 0.02539 0.02823 0.03208 0.03543 Eigenvalues --- 0.03644 0.04084 0.04361 0.04666 0.05186 Eigenvalues --- 0.05195 0.05472 0.07196 0.07229 0.07511 Eigenvalues --- 0.07542 0.07941 0.08547 0.09221 0.09625 Eigenvalues --- 0.09812 0.10080 0.10670 0.11017 0.11809 Eigenvalues --- 0.11869 0.12661 0.14570 0.18612 0.18988 Eigenvalues --- 0.23360 0.25504 0.25786 0.25892 0.28668 Eigenvalues --- 0.29369 0.29891 0.30415 0.31518 0.31911 Eigenvalues --- 0.31965 0.32737 0.33965 0.35270 0.35271 Eigenvalues --- 0.35973 0.36064 0.37344 0.38794 0.39100 Eigenvalues --- 0.41542 0.41604 0.43864 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D72 1 -0.56348 -0.56011 -0.17498 0.17431 0.15319 D76 R18 D4 D30 D12 1 -0.15192 0.12375 -0.11814 0.11763 0.11268 RFO step: Lambda0=1.971976490D-06 Lambda=-7.60136234D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01024688 RMS(Int)= 0.00006362 Iteration 2 RMS(Cart)= 0.00008009 RMS(Int)= 0.00001628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 -0.00001 0.00000 -0.00015 -0.00015 2.05779 R2 2.61249 -0.00006 0.00000 0.00082 0.00083 2.61332 R3 2.86261 0.00008 0.00000 -0.00034 -0.00035 2.86226 R4 4.35169 0.00014 0.00000 -0.00964 -0.00965 4.34204 R5 2.05434 -0.00002 0.00000 -0.00009 -0.00009 2.05425 R6 2.66773 0.00002 0.00000 -0.00045 -0.00044 2.66730 R7 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 R8 2.61218 -0.00002 0.00000 0.00046 0.00047 2.61265 R9 2.05769 0.00002 0.00000 0.00009 0.00009 2.05778 R10 2.86132 0.00021 0.00000 0.00072 0.00073 2.86205 R11 4.35392 0.00019 0.00000 0.00185 0.00185 4.35577 R12 2.07611 0.00002 0.00000 0.00014 0.00014 2.07625 R13 2.07584 -0.00002 0.00000 -0.00034 -0.00034 2.07550 R14 2.94591 -0.00057 0.00000 -0.00185 -0.00185 2.94406 R15 2.07636 0.00002 0.00000 -0.00004 -0.00004 2.07631 R16 2.07533 -0.00001 0.00000 0.00024 0.00024 2.07557 R17 2.04353 -0.00001 0.00000 -0.00015 -0.00015 2.04337 R18 2.61361 -0.00024 0.00000 0.00034 0.00033 2.61394 R19 2.62873 0.00055 0.00000 0.00306 0.00306 2.63179 R20 2.04349 -0.00010 0.00000 0.00021 0.00021 2.04370 R21 2.63431 -0.00061 0.00000 -0.00210 -0.00210 2.63220 R22 2.67743 0.00163 0.00000 0.00941 0.00941 2.68684 R23 2.69283 -0.00170 0.00000 -0.01067 -0.01066 2.68217 R24 2.06669 0.00003 0.00000 -0.00010 -0.00010 2.06659 R25 2.08705 0.00000 0.00000 0.00021 0.00021 2.08726 A1 2.07728 0.00001 0.00000 -0.00070 -0.00070 2.07658 A2 2.02149 0.00008 0.00000 0.00194 0.00196 2.02345 A3 1.73796 -0.00002 0.00000 -0.00203 -0.00203 1.73592 A4 2.10867 -0.00008 0.00000 -0.00342 -0.00345 2.10523 A5 1.70038 -0.00014 0.00000 0.00042 0.00043 1.70081 A6 1.63849 0.00013 0.00000 0.00690 0.00688 1.64537 A7 2.09662 -0.00001 0.00000 0.00027 0.00028 2.09690 A8 2.06834 0.00005 0.00000 0.00015 0.00014 2.06848 A9 2.09100 -0.00004 0.00000 -0.00075 -0.00074 2.09026 A10 2.08979 0.00005 0.00000 0.00050 0.00051 2.09030 A11 2.06911 -0.00003 0.00000 0.00016 0.00014 2.06925 A12 2.09694 -0.00001 0.00000 -0.00046 -0.00046 2.09648 A13 2.07688 -0.00001 0.00000 0.00044 0.00045 2.07733 A14 2.10551 -0.00010 0.00000 0.00169 0.00166 2.10716 A15 1.70173 -0.00015 0.00000 -0.00397 -0.00396 1.69777 A16 2.02441 0.00011 0.00000 -0.00076 -0.00074 2.02367 A17 1.73263 0.00007 0.00000 0.00355 0.00355 1.73618 A18 1.64396 0.00009 0.00000 -0.00277 -0.00277 1.64118 A19 1.88742 -0.00001 0.00000 -0.00179 -0.00176 1.88566 A20 1.92049 0.00009 0.00000 0.00237 0.00240 1.92289 A21 1.96896 0.00010 0.00000 0.00008 -0.00001 1.96895 A22 1.83707 0.00006 0.00000 0.00127 0.00125 1.83832 A23 1.90725 -0.00011 0.00000 -0.00132 -0.00129 1.90596 A24 1.93724 -0.00012 0.00000 -0.00061 -0.00058 1.93665 A25 1.96807 0.00009 0.00000 0.00111 0.00103 1.96910 A26 1.88472 0.00003 0.00000 0.00178 0.00180 1.88653 A27 1.92379 0.00005 0.00000 -0.00155 -0.00152 1.92227 A28 1.90606 -0.00008 0.00000 -0.00010 -0.00008 1.90598 A29 1.93771 -0.00015 0.00000 -0.00095 -0.00092 1.93678 A30 1.83806 0.00006 0.00000 -0.00029 -0.00031 1.83775 A31 1.54523 -0.00003 0.00000 -0.00251 -0.00250 1.54273 A32 1.86717 0.00006 0.00000 -0.00029 -0.00032 1.86685 A33 1.78063 0.00012 0.00000 0.00552 0.00555 1.78618 A34 2.21926 0.00006 0.00000 0.00353 0.00353 2.22279 A35 2.03379 0.00007 0.00000 -0.00086 -0.00086 2.03293 A36 1.90509 -0.00020 0.00000 -0.00364 -0.00364 1.90145 A37 1.86882 -0.00002 0.00000 0.00103 0.00101 1.86983 A38 1.54092 0.00005 0.00000 0.00700 0.00703 1.54795 A39 1.79373 -0.00024 0.00000 -0.00876 -0.00875 1.78498 A40 2.22304 -0.00011 0.00000 -0.00406 -0.00409 2.21895 A41 1.89953 0.00024 0.00000 0.00244 0.00244 1.90197 A42 2.03088 -0.00004 0.00000 0.00127 0.00129 2.03217 A43 1.85123 -0.00032 0.00000 -0.00441 -0.00444 1.84679 A44 1.84572 0.00035 0.00000 0.00262 0.00259 1.84831 A45 1.87357 -0.00007 0.00000 -0.00082 -0.00084 1.87273 A46 1.91653 -0.00018 0.00000 -0.00532 -0.00532 1.91120 A47 1.91756 0.00027 0.00000 0.00063 0.00064 1.91820 A48 1.90767 0.00023 0.00000 0.00563 0.00563 1.91330 A49 1.91818 -0.00026 0.00000 -0.00043 -0.00042 1.91775 A50 1.92949 0.00000 0.00000 0.00029 0.00029 1.92977 D1 0.09510 -0.00002 0.00000 0.00226 0.00226 0.09735 D2 2.98774 -0.00002 0.00000 0.00068 0.00068 2.98842 D3 2.81153 0.00004 0.00000 -0.00307 -0.00305 2.80848 D4 -0.57902 0.00004 0.00000 -0.00464 -0.00463 -0.58364 D5 -1.74304 0.00009 0.00000 0.00460 0.00459 -1.73845 D6 1.14960 0.00009 0.00000 0.00303 0.00301 1.15261 D7 1.15502 0.00008 0.00000 0.01624 0.01625 1.17127 D8 -0.84287 -0.00003 0.00000 0.01447 0.01446 -0.82840 D9 -3.01669 -0.00001 0.00000 0.01341 0.01340 -3.00328 D10 -1.57429 0.00004 0.00000 0.02197 0.02196 -1.55233 D11 2.71101 -0.00007 0.00000 0.02020 0.02018 2.73119 D12 0.53718 -0.00005 0.00000 0.01913 0.01912 0.55631 D13 2.94566 0.00014 0.00000 0.01783 0.01784 2.96350 D14 0.94777 0.00003 0.00000 0.01606 0.01606 0.96383 D15 -1.22605 0.00005 0.00000 0.01499 0.01500 -1.21105 D16 -3.11821 -0.00004 0.00000 0.00894 0.00894 -3.10927 D17 0.91768 0.00006 0.00000 0.01048 0.01046 0.92815 D18 -1.11844 0.00011 0.00000 0.00820 0.00820 -1.11024 D19 -1.00277 -0.00008 0.00000 0.00781 0.00781 -0.99496 D20 3.03313 0.00003 0.00000 0.00934 0.00933 3.04246 D21 0.99700 0.00007 0.00000 0.00707 0.00707 1.00407 D22 1.12270 -0.00016 0.00000 0.00574 0.00572 1.12842 D23 -1.12459 -0.00005 0.00000 0.00727 0.00724 -1.11735 D24 3.12247 -0.00001 0.00000 0.00500 0.00498 3.12745 D25 -2.88881 -0.00002 0.00000 -0.00398 -0.00398 -2.89279 D26 0.00412 0.00002 0.00000 -0.00319 -0.00318 0.00094 D27 0.00466 -0.00002 0.00000 -0.00540 -0.00540 -0.00075 D28 2.89758 0.00002 0.00000 -0.00461 -0.00461 2.89298 D29 -2.98535 -0.00003 0.00000 -0.00029 -0.00030 -2.98565 D30 0.58244 -0.00006 0.00000 -0.00376 -0.00377 0.57867 D31 -1.15278 -0.00005 0.00000 0.00159 0.00160 -1.15118 D32 -0.09347 0.00001 0.00000 0.00065 0.00065 -0.09283 D33 -2.80887 -0.00002 0.00000 -0.00282 -0.00283 -2.81170 D34 1.73910 -0.00001 0.00000 0.00253 0.00254 1.74164 D35 -0.56315 0.00001 0.00000 0.01817 0.01817 -0.54498 D36 1.54442 -0.00001 0.00000 0.01995 0.01995 1.56437 D37 -2.73946 0.00010 0.00000 0.01978 0.01979 -2.71967 D38 2.99244 0.00000 0.00000 0.01454 0.01454 3.00698 D39 -1.18318 -0.00002 0.00000 0.01633 0.01632 -1.16686 D40 0.81613 0.00009 0.00000 0.01615 0.01616 0.83229 D41 1.20447 -0.00014 0.00000 0.01211 0.01211 1.21658 D42 -2.97115 -0.00016 0.00000 0.01389 0.01389 -2.95726 D43 -0.97184 -0.00005 0.00000 0.01372 0.01372 -0.95811 D44 -3.05001 0.00009 0.00000 0.01163 0.01162 -3.03839 D45 0.98866 0.00002 0.00000 0.00885 0.00885 0.99751 D46 -1.01094 0.00017 0.00000 0.01061 0.01061 -1.00033 D47 -0.93598 0.00005 0.00000 0.01191 0.01191 -0.92406 D48 3.10270 -0.00002 0.00000 0.00914 0.00914 3.11184 D49 1.10309 0.00013 0.00000 0.01090 0.01090 1.11400 D50 1.10964 0.00020 0.00000 0.01111 0.01113 1.12076 D51 -1.13488 0.00013 0.00000 0.00834 0.00836 -1.12652 D52 -3.13448 0.00028 0.00000 0.01010 0.01012 -3.12436 D53 0.01734 0.00003 0.00000 -0.02410 -0.02411 -0.00677 D54 -2.07799 -0.00002 0.00000 -0.02700 -0.02700 -2.10499 D55 2.18602 0.00004 0.00000 -0.02604 -0.02605 2.15997 D56 2.11748 0.00000 0.00000 -0.02723 -0.02724 2.09024 D57 0.02215 -0.00005 0.00000 -0.03013 -0.03013 -0.00798 D58 -1.99703 0.00001 0.00000 -0.02917 -0.02918 -2.02621 D59 -2.14729 -0.00007 0.00000 -0.02682 -0.02682 -2.17411 D60 2.04056 -0.00011 0.00000 -0.02972 -0.02970 2.01086 D61 0.02139 -0.00005 0.00000 -0.02876 -0.02876 -0.00737 D62 0.00781 0.00004 0.00000 -0.00938 -0.00938 -0.00157 D63 1.77516 0.00004 0.00000 -0.00101 -0.00103 1.77413 D64 -1.91965 0.00022 0.00000 -0.00091 -0.00091 -1.92055 D65 -1.76217 -0.00001 0.00000 -0.00741 -0.00740 -1.76957 D66 0.00518 -0.00001 0.00000 0.00096 0.00096 0.00613 D67 2.59356 0.00017 0.00000 0.00106 0.00108 2.59463 D68 1.92193 0.00012 0.00000 -0.00481 -0.00479 1.91714 D69 -2.59391 0.00012 0.00000 0.00356 0.00356 -2.59035 D70 -0.00553 0.00029 0.00000 0.00366 0.00368 -0.00185 D71 2.15373 -0.00004 0.00000 0.00558 0.00557 2.15930 D72 -2.48149 0.00001 0.00000 0.00534 0.00535 -2.47613 D73 0.18222 -0.00009 0.00000 0.00471 0.00473 0.18695 D74 -2.15216 -0.00007 0.00000 -0.00684 -0.00681 -2.15897 D75 -0.17481 -0.00012 0.00000 -0.00883 -0.00882 -0.18363 D76 2.48199 0.00000 0.00000 -0.01071 -0.01069 2.47129 D77 0.28600 0.00008 0.00000 0.01172 0.01172 0.29772 D78 2.35812 0.00021 0.00000 0.01505 0.01504 2.37316 D79 -1.79931 0.00027 0.00000 0.01237 0.01237 -1.78695 D80 -0.28873 0.00006 0.00000 -0.01027 -0.01028 -0.29901 D81 -2.36654 0.00019 0.00000 -0.00655 -0.00654 -2.37309 D82 1.79620 0.00021 0.00000 -0.01024 -0.01025 1.78595 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.047259 0.001800 NO RMS Displacement 0.010249 0.001200 NO Predicted change in Energy=-3.763263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105377 -1.365103 0.358358 2 1 0 -0.967510 -2.444024 0.306322 3 6 0 -0.784361 -0.704357 1.530021 4 1 0 -0.316654 -1.243270 2.350098 5 6 0 -0.786277 0.707113 1.529877 6 1 0 -0.320638 1.247518 2.350209 7 6 0 -1.109964 1.367514 0.359169 8 1 0 -0.972667 2.446440 0.305946 9 6 0 -2.115937 -0.779150 -0.605786 10 1 0 -3.112346 -1.139151 -0.314727 11 1 0 -1.948304 -1.174373 -1.616715 12 6 0 -2.114743 0.778776 -0.609135 13 1 0 -3.112907 1.141567 -0.327578 14 1 0 -1.939058 1.169533 -1.620475 15 6 0 0.717370 0.691251 -0.872267 16 1 0 0.387284 1.347546 -1.665704 17 6 0 0.714956 -0.691983 -0.871587 18 1 0 0.386449 -1.344707 -1.668849 19 8 0 1.779887 -1.146372 -0.097231 20 8 0 1.782475 1.141923 -0.096370 21 6 0 2.578971 -0.001693 0.172463 22 1 0 2.875801 -0.003372 1.225002 23 1 0 3.468952 -0.001759 -0.481697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088938 0.000000 3 C 1.382907 2.134812 0.000000 4 H 2.145684 2.458138 1.087062 0.000000 5 C 2.401742 3.385203 1.411472 2.167327 0.000000 6 H 3.377732 4.268888 2.167387 2.490792 1.087107 7 C 2.732621 3.814566 2.401992 3.377771 1.382556 8 H 3.814213 4.890468 3.385461 4.268826 2.134949 9 C 1.514644 2.218701 2.518007 3.491430 2.921991 10 H 2.128854 2.586255 3.001941 3.863680 3.495976 11 H 2.155880 2.504405 3.387865 4.289830 3.845951 12 C 2.559508 3.541278 2.923284 4.009845 2.518994 13 H 3.283913 4.226231 3.504317 4.547135 3.008670 14 H 3.321925 4.208830 3.843230 4.921307 3.386363 15 C 3.010886 3.749379 3.158149 3.898104 2.833991 16 H 3.699098 4.483343 3.974383 4.830582 3.463978 17 C 2.297709 2.699595 2.831224 3.427447 3.158829 18 H 2.517047 2.634959 3.466066 4.081248 3.977072 19 O 2.929190 3.065118 3.068990 3.224018 3.559226 20 O 3.851187 4.536915 3.555636 4.010074 3.071193 21 C 3.932921 4.308182 3.694416 3.829916 3.697280 22 H 4.295946 4.644544 3.739145 3.604851 3.742800 23 H 4.846533 5.125215 4.757240 4.887865 4.759822 6 7 8 9 10 6 H 0.000000 7 C 2.145151 0.000000 8 H 2.457960 1.088928 0.000000 9 C 4.008540 2.559548 3.541575 0.000000 10 H 4.537808 3.278268 4.221365 1.098702 0.000000 11 H 4.924565 3.326879 4.214117 1.098307 1.746828 12 C 3.492313 1.514532 2.218742 1.557930 2.181819 13 H 3.870211 2.129426 2.585473 2.181858 2.280755 14 H 4.288554 2.155361 2.505094 2.204143 2.900277 15 C 3.430924 2.304977 2.706492 3.203236 4.281115 16 H 4.079058 2.518385 2.635231 3.451431 4.500690 17 C 3.900524 3.014402 3.752912 2.844679 3.893365 18 H 4.834504 3.702466 4.485511 2.777029 3.757321 19 O 4.016575 3.857352 4.543941 3.946001 4.897070 20 O 3.228000 2.936768 3.074805 4.375802 5.404650 21 C 3.835471 3.939268 4.315705 4.822061 5.824281 22 H 3.612207 4.302943 4.653703 5.373180 6.286386 23 H 4.892993 4.852673 5.132450 5.640099 6.680944 11 12 13 14 15 11 H 0.000000 12 C 2.204021 0.000000 13 H 2.895126 1.098738 0.000000 14 H 2.343927 1.098346 1.746507 0.000000 15 C 3.337749 2.845657 3.894932 2.800924 0.000000 16 H 3.437651 2.774883 3.752912 2.333581 1.081306 17 C 2.807288 3.199875 4.279063 3.327140 1.383235 18 H 2.341538 3.447917 4.497339 3.425160 2.211148 19 O 4.026043 4.374515 5.406215 4.638344 2.259752 20 O 4.647083 3.947544 4.900838 4.021624 1.392684 21 C 5.007250 4.821927 5.827054 4.999898 2.244368 22 H 5.720016 5.374136 6.291741 5.714482 3.088666 23 H 5.657734 5.639426 6.682201 5.649363 2.864264 16 17 18 19 20 16 H 0.000000 17 C 2.213067 0.000000 18 H 2.692254 1.081477 0.000000 19 O 3.258692 1.392902 2.109738 0.000000 20 O 2.109892 2.259152 3.256518 2.288296 0.000000 21 C 3.162720 2.245238 3.162479 1.421815 1.419344 22 H 4.046465 3.088547 4.046038 2.062952 2.062302 23 H 3.566395 2.865819 3.565763 2.076269 2.073811 21 22 23 21 C 0.000000 22 H 1.093594 0.000000 23 H 1.104532 1.806835 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099300 1.365705 0.288384 2 1 0 0.958800 2.444533 0.241732 3 6 0 0.813475 0.703205 1.468142 4 1 0 0.369418 1.240617 2.302232 5 6 0 0.816913 -0.708261 1.466215 6 1 0 0.376100 -1.250163 2.299178 7 6 0 1.106867 -1.366905 0.285717 8 1 0 0.969237 -2.445919 0.235219 9 6 0 2.081805 0.782031 -0.705676 10 1 0 3.085925 1.142798 -0.443500 11 1 0 1.884189 1.178270 -1.710774 12 6 0 2.082199 -0.775890 -0.710895 13 1 0 3.088578 -1.137901 -0.459154 14 1 0 1.877374 -1.165638 -1.717129 15 6 0 -0.756502 -0.691217 -0.890812 16 1 0 -0.449100 -1.346197 -1.694385 17 6 0 -0.755566 0.692016 -0.888511 18 1 0 -0.451271 1.346056 -1.694258 19 8 0 -1.797838 1.144292 -0.082724 20 8 0 -1.797922 -1.144004 -0.084589 21 6 0 -2.587436 -0.001600 0.208870 22 1 0 -2.853293 -0.001507 1.269656 23 1 0 -3.496204 -0.001749 -0.418928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528007 0.9987831 0.9273155 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 649.1012538357 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001865 0.000523 -0.000325 Ang= -0.22 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=164757679. 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) = -500.490583684 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111318 -0.000082520 0.000115234 2 1 0.000030002 0.000002766 -0.000022301 3 6 0.000071209 -0.000000124 -0.000072023 4 1 0.000000395 -0.000005105 0.000001833 5 6 -0.000007174 0.000004965 0.000018328 6 1 0.000000517 -0.000008548 -0.000003537 7 6 0.000036858 0.000047367 -0.000067613 8 1 -0.000030942 0.000002875 0.000036245 9 6 0.000018991 0.000131649 -0.000025263 10 1 -0.000013710 0.000036358 0.000013161 11 1 0.000006205 0.000027397 -0.000004380 12 6 -0.000022530 -0.000090454 -0.000031867 13 1 -0.000004789 -0.000043889 0.000032295 14 1 -0.000018653 -0.000018584 -0.000018159 15 6 0.000072658 0.000010747 0.000169486 16 1 0.000079582 -0.000038241 -0.000038681 17 6 -0.000008765 -0.000099893 -0.000203112 18 1 -0.000049454 -0.000049937 0.000050913 19 8 0.000356800 0.000554254 0.000053160 20 8 -0.000389595 0.000555838 0.000009312 21 6 0.000013454 -0.000881057 -0.000017402 22 1 -0.000010291 0.000068124 0.000007613 23 1 -0.000019450 -0.000123987 -0.000003241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881057 RMS 0.000165389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555935 RMS 0.000070632 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 -0.00017 0.00235 0.00430 0.00556 Eigenvalues --- 0.01343 0.01460 0.01500 0.01624 0.02300 Eigenvalues --- 0.02425 0.02542 0.02878 0.03158 0.03546 Eigenvalues --- 0.03648 0.04083 0.04361 0.04692 0.05165 Eigenvalues --- 0.05200 0.05470 0.06932 0.07231 0.07484 Eigenvalues --- 0.07512 0.07950 0.08547 0.09110 0.09625 Eigenvalues --- 0.09882 0.10351 0.10669 0.11091 0.11812 Eigenvalues --- 0.11869 0.12661 0.14571 0.18625 0.18982 Eigenvalues --- 0.23628 0.25479 0.25789 0.25893 0.28667 Eigenvalues --- 0.29377 0.29891 0.30416 0.31518 0.31911 Eigenvalues --- 0.31924 0.32772 0.33990 0.35270 0.35272 Eigenvalues --- 0.35973 0.36064 0.37702 0.38794 0.39191 Eigenvalues --- 0.41542 0.41591 0.43864 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D72 1 -0.56788 -0.56357 -0.16993 0.16808 0.15629 D76 R18 D4 D30 D63 1 -0.15611 0.12208 -0.11660 0.11652 0.11449 RFO step: Lambda0=1.942455231D-09 Lambda=-1.73236204D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06102701 RMS(Int)= 0.00224395 Iteration 2 RMS(Cart)= 0.00284325 RMS(Int)= 0.00063889 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00063888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05779 0.00000 0.00000 -0.00013 -0.00013 2.05766 R2 2.61332 -0.00004 0.00000 0.00174 0.00195 2.61526 R3 2.86226 0.00004 0.00000 0.00125 0.00116 2.86342 R4 4.34204 0.00002 0.00000 -0.07618 -0.07618 4.26586 R5 2.05425 0.00000 0.00000 -0.00031 -0.00031 2.05394 R6 2.66730 0.00000 0.00000 0.00053 0.00100 2.66830 R7 2.05433 -0.00001 0.00000 0.00009 0.00009 2.05442 R8 2.61265 0.00001 0.00000 -0.00280 -0.00256 2.61010 R9 2.05778 0.00000 0.00000 0.00016 0.00016 2.05793 R10 2.86205 0.00005 0.00000 -0.00146 -0.00160 2.86045 R11 4.35577 0.00001 0.00000 0.07348 0.07338 4.42915 R12 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R13 2.07550 -0.00001 0.00000 -0.00151 -0.00151 2.07399 R14 2.94406 -0.00012 0.00000 -0.00063 -0.00093 2.94314 R15 2.07631 0.00000 0.00000 -0.00010 -0.00010 2.07622 R16 2.07557 0.00001 0.00000 0.00149 0.00149 2.07706 R17 2.04337 -0.00002 0.00000 -0.00103 -0.00103 2.04234 R18 2.61394 0.00005 0.00000 0.00022 -0.00029 2.61365 R19 2.63179 -0.00004 0.00000 -0.00879 -0.00901 2.62278 R20 2.04370 0.00001 0.00000 0.00130 0.00130 2.04499 R21 2.63220 0.00001 0.00000 0.00916 0.00918 2.64138 R22 2.68684 -0.00054 0.00000 -0.02028 -0.01991 2.66694 R23 2.68217 0.00056 0.00000 0.01758 0.01771 2.69988 R24 2.06659 0.00000 0.00000 -0.00103 -0.00103 2.06556 R25 2.08726 -0.00001 0.00000 0.00082 0.00082 2.08809 A1 2.07658 0.00000 0.00000 -0.00024 -0.00013 2.07645 A2 2.02345 0.00003 0.00000 0.00312 0.00369 2.02714 A3 1.73592 -0.00001 0.00000 -0.01475 -0.01461 1.72131 A4 2.10523 -0.00002 0.00000 -0.01899 -0.02054 2.08468 A5 1.70081 -0.00004 0.00000 0.01810 0.01858 1.71939 A6 1.64537 0.00003 0.00000 0.03458 0.03433 1.67970 A7 2.09690 -0.00001 0.00000 0.00520 0.00553 2.10243 A8 2.06848 0.00002 0.00000 -0.00603 -0.00675 2.06174 A9 2.09026 0.00000 0.00000 0.00083 0.00123 2.09148 A10 2.09030 0.00000 0.00000 -0.00076 -0.00039 2.08990 A11 2.06925 0.00000 0.00000 0.00602 0.00534 2.07460 A12 2.09648 0.00000 0.00000 -0.00440 -0.00408 2.09240 A13 2.07733 0.00000 0.00000 -0.00048 -0.00036 2.07696 A14 2.10716 -0.00002 0.00000 0.01817 0.01656 2.12373 A15 1.69777 -0.00004 0.00000 -0.02369 -0.02323 1.67454 A16 2.02367 0.00002 0.00000 -0.00185 -0.00123 2.02244 A17 1.73618 0.00002 0.00000 0.01447 0.01473 1.75090 A18 1.64118 0.00005 0.00000 -0.02843 -0.02880 1.61239 A19 1.88566 0.00000 0.00000 -0.01026 -0.00925 1.87642 A20 1.92289 0.00001 0.00000 0.00657 0.00781 1.93070 A21 1.96895 0.00003 0.00000 0.00115 -0.00249 1.96645 A22 1.83832 0.00002 0.00000 0.00519 0.00466 1.84298 A23 1.90596 -0.00003 0.00000 -0.00097 0.00015 1.90611 A24 1.93665 -0.00003 0.00000 -0.00177 -0.00077 1.93589 A25 1.96910 0.00001 0.00000 -0.00144 -0.00496 1.96414 A26 1.88653 0.00000 0.00000 0.00986 0.01095 1.89748 A27 1.92227 0.00002 0.00000 -0.00580 -0.00469 1.91758 A28 1.90598 -0.00003 0.00000 0.00027 0.00148 1.90746 A29 1.93678 -0.00002 0.00000 0.00193 0.00279 1.93957 A30 1.83775 0.00001 0.00000 -0.00472 -0.00525 1.83250 A31 1.54273 0.00004 0.00000 -0.03048 -0.02994 1.51279 A32 1.86685 -0.00001 0.00000 -0.01871 -0.01980 1.84705 A33 1.78618 -0.00003 0.00000 0.00971 0.01038 1.79656 A34 2.22279 -0.00005 0.00000 0.00814 0.00735 2.23014 A35 2.03293 0.00000 0.00000 0.01028 0.01030 2.04323 A36 1.90145 0.00005 0.00000 0.00454 0.00428 1.90573 A37 1.86983 0.00000 0.00000 0.01873 0.01741 1.88724 A38 1.54795 -0.00001 0.00000 0.03048 0.03096 1.57891 A39 1.78498 0.00000 0.00000 -0.02463 -0.02363 1.76135 A40 2.21895 0.00004 0.00000 -0.00672 -0.00728 2.21167 A41 1.90197 -0.00004 0.00000 -0.00711 -0.00720 1.89477 A42 2.03217 0.00001 0.00000 -0.00174 -0.00161 2.03056 A43 1.84679 0.00014 0.00000 -0.00054 -0.00130 1.84549 A44 1.84831 -0.00018 0.00000 -0.01406 -0.01522 1.83309 A45 1.87273 0.00003 0.00000 -0.00235 -0.00280 1.86993 A46 1.91120 0.00005 0.00000 0.00868 0.00873 1.91993 A47 1.91820 -0.00012 0.00000 0.00228 0.00242 1.92063 A48 1.91330 -0.00007 0.00000 -0.01284 -0.01279 1.90051 A49 1.91775 0.00010 0.00000 0.00308 0.00326 1.92101 A50 1.92977 0.00001 0.00000 0.00103 0.00100 1.93077 D1 0.09735 -0.00002 0.00000 0.01370 0.01378 0.11113 D2 2.98842 0.00000 0.00000 0.01377 0.01396 3.00238 D3 2.80848 0.00001 0.00000 -0.02771 -0.02713 2.78135 D4 -0.58364 0.00003 0.00000 -0.02764 -0.02694 -0.61058 D5 -1.73845 0.00001 0.00000 0.02012 0.01971 -1.71875 D6 1.15261 0.00003 0.00000 0.02019 0.01990 1.17251 D7 1.17127 0.00003 0.00000 0.09022 0.09052 1.26179 D8 -0.82840 0.00000 0.00000 0.08626 0.08604 -0.74236 D9 -3.00328 0.00001 0.00000 0.08271 0.08291 -2.92038 D10 -1.55233 0.00000 0.00000 0.13100 0.13099 -1.42134 D11 2.73119 -0.00003 0.00000 0.12704 0.12651 2.85769 D12 0.55631 -0.00002 0.00000 0.12349 0.12337 0.67968 D13 2.96350 0.00003 0.00000 0.09198 0.09265 3.05615 D14 0.96383 0.00001 0.00000 0.08803 0.08817 1.05200 D15 -1.21105 0.00001 0.00000 0.08448 0.08504 -1.12601 D16 -3.10927 0.00002 0.00000 0.05562 0.05584 -3.05343 D17 0.92815 -0.00002 0.00000 0.04725 0.04692 0.97507 D18 -1.11024 -0.00003 0.00000 0.04403 0.04383 -1.06641 D19 -0.99496 0.00001 0.00000 0.05658 0.05693 -0.93803 D20 3.04246 -0.00003 0.00000 0.04821 0.04801 3.09047 D21 1.00407 -0.00004 0.00000 0.04499 0.04492 1.04899 D22 1.12842 -0.00001 0.00000 0.04711 0.04696 1.17538 D23 -1.11735 -0.00005 0.00000 0.03874 0.03804 -1.07931 D24 3.12745 -0.00006 0.00000 0.03552 0.03495 -3.12079 D25 -2.89279 -0.00002 0.00000 -0.02158 -0.02168 -2.91447 D26 0.00094 -0.00001 0.00000 -0.01836 -0.01832 -0.01738 D27 -0.00075 0.00000 0.00000 -0.02086 -0.02085 -0.02160 D28 2.89298 0.00000 0.00000 -0.01764 -0.01749 2.87549 D29 -2.98565 -0.00002 0.00000 0.01422 0.01396 -2.97169 D30 0.57867 0.00000 0.00000 -0.02765 -0.02834 0.55033 D31 -1.15118 -0.00002 0.00000 0.01670 0.01708 -1.13410 D32 -0.09283 -0.00001 0.00000 0.01800 0.01787 -0.07496 D33 -2.81170 0.00000 0.00000 -0.02388 -0.02443 -2.83613 D34 1.74164 -0.00002 0.00000 0.02047 0.02099 1.76263 D35 -0.54498 0.00001 0.00000 0.12336 0.12329 -0.42169 D36 1.56437 -0.00002 0.00000 0.12954 0.12951 1.69388 D37 -2.71967 0.00001 0.00000 0.12632 0.12681 -2.59286 D38 3.00698 0.00002 0.00000 0.08258 0.08220 3.08919 D39 -1.16686 0.00000 0.00000 0.08876 0.08843 -1.07843 D40 0.83229 0.00003 0.00000 0.08555 0.08573 0.91802 D41 1.21658 -0.00002 0.00000 0.08123 0.08055 1.29713 D42 -2.95726 -0.00005 0.00000 0.08741 0.08678 -2.87048 D43 -0.95811 -0.00002 0.00000 0.08420 0.08408 -0.87404 D44 -3.03839 -0.00001 0.00000 0.05246 0.05254 -2.98585 D45 0.99751 0.00003 0.00000 0.05893 0.05856 1.05608 D46 -1.00033 -0.00001 0.00000 0.05674 0.05693 -0.94340 D47 -0.92406 -0.00002 0.00000 0.04913 0.04935 -0.87471 D48 3.11184 0.00002 0.00000 0.05559 0.05537 -3.11598 D49 1.11400 -0.00002 0.00000 0.05341 0.05373 1.16773 D50 1.12076 0.00001 0.00000 0.04325 0.04386 1.16462 D51 -1.12652 0.00005 0.00000 0.04971 0.04988 -1.07664 D52 -3.12436 0.00001 0.00000 0.04753 0.04824 -3.07612 D53 -0.00677 0.00001 0.00000 -0.15842 -0.15826 -0.16503 D54 -2.10499 0.00001 0.00000 -0.17013 -0.16990 -2.27489 D55 2.15997 0.00002 0.00000 -0.16566 -0.16600 1.99397 D56 2.09024 0.00000 0.00000 -0.17130 -0.17140 1.91884 D57 -0.00798 0.00001 0.00000 -0.18301 -0.18304 -0.19102 D58 -2.02621 0.00002 0.00000 -0.17854 -0.17914 -2.20534 D59 -2.17411 -0.00001 0.00000 -0.16658 -0.16609 -2.34020 D60 2.01086 0.00000 0.00000 -0.17829 -0.17774 1.83312 D61 -0.00737 0.00001 0.00000 -0.17382 -0.17383 -0.18120 D62 -0.00157 -0.00003 0.00000 -0.06813 -0.06810 -0.06966 D63 1.77413 -0.00003 0.00000 -0.01477 -0.01526 1.75887 D64 -1.92055 -0.00001 0.00000 -0.04553 -0.04585 -1.96640 D65 -1.76957 -0.00005 0.00000 -0.01534 -0.01488 -1.78445 D66 0.00613 -0.00005 0.00000 0.03803 0.03795 0.04409 D67 2.59463 -0.00003 0.00000 0.00727 0.00737 2.60200 D68 1.91714 -0.00004 0.00000 -0.06384 -0.06373 1.85341 D69 -2.59035 -0.00004 0.00000 -0.01047 -0.01090 -2.60124 D70 -0.00185 -0.00002 0.00000 -0.04123 -0.04148 -0.04333 D71 2.15930 -0.00003 0.00000 0.04914 0.04805 2.20735 D72 -2.47613 0.00000 0.00000 0.02186 0.02168 -2.45445 D73 0.18695 -0.00003 0.00000 0.06391 0.06384 0.25079 D74 -2.15897 -0.00001 0.00000 -0.00894 -0.00832 -2.16729 D75 -0.18363 -0.00003 0.00000 -0.00211 -0.00234 -0.18596 D76 2.47129 0.00000 0.00000 -0.03070 -0.03112 2.44017 D77 0.29772 0.00002 0.00000 0.04209 0.04225 0.33997 D78 2.37316 -0.00003 0.00000 0.03017 0.03012 2.40328 D79 -1.78695 -0.00006 0.00000 0.03849 0.03863 -1.74832 D80 -0.29901 0.00000 0.00000 -0.06549 -0.06557 -0.36458 D81 -2.37309 -0.00003 0.00000 -0.06743 -0.06738 -2.44047 D82 1.78595 -0.00007 0.00000 -0.06240 -0.06249 1.72347 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.294323 0.001800 NO RMS Displacement 0.061022 0.001200 NO Predicted change in Energy=-5.843624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061831 -1.353679 0.345402 2 1 0 -0.892063 -2.427424 0.283076 3 6 0 -0.760778 -0.694731 1.524570 4 1 0 -0.266287 -1.219175 2.338075 5 6 0 -0.823704 0.715840 1.533671 6 1 0 -0.394562 1.269508 2.365049 7 6 0 -1.160338 1.375805 0.367975 8 1 0 -1.055059 2.458870 0.325160 9 6 0 -2.131795 -0.792627 -0.569148 10 1 0 -3.105715 -1.111928 -0.173325 11 1 0 -2.058833 -1.239352 -1.568968 12 6 0 -2.096640 0.762267 -0.650926 13 1 0 -3.107990 1.157482 -0.483327 14 1 0 -1.823097 1.099843 -1.660535 15 6 0 0.739333 0.721278 -0.838784 16 1 0 0.418466 1.418039 -1.600106 17 6 0 0.699954 -0.660506 -0.884012 18 1 0 0.371957 -1.271597 -1.714712 19 8 0 1.763706 -1.160952 -0.127897 20 8 0 1.783101 1.121250 -0.016053 21 6 0 2.582594 -0.049121 0.163599 22 1 0 2.916791 -0.093244 1.203368 23 1 0 3.448194 -0.025981 -0.522808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088869 0.000000 3 C 1.383938 2.135596 0.000000 4 H 2.149820 2.464646 1.086900 0.000000 5 C 2.398249 3.383604 1.412003 2.168424 0.000000 6 H 3.377179 4.271935 2.167661 2.492133 1.087152 7 C 2.731355 3.813625 2.405095 3.378542 1.381203 8 H 3.812609 4.889194 3.386796 4.266381 2.133583 9 C 1.515256 2.221662 2.504581 3.480518 2.899728 10 H 2.122494 2.615165 2.925002 3.792226 3.385579 11 H 2.161456 2.490569 3.398755 4.298675 3.869714 12 C 2.557484 3.535180 2.939414 4.026218 2.528830 13 H 3.343574 4.283604 3.601631 4.656617 3.079170 14 H 3.259306 4.133529 3.807087 4.877538 3.368857 15 C 2.991978 3.719455 3.137014 3.856042 2.841066 16 H 3.695768 4.477885 3.951964 4.788847 3.443346 17 C 2.257395 2.649266 2.817122 3.409923 3.171916 18 H 2.511285 2.631509 3.479771 4.103069 3.991428 19 O 2.871379 2.970852 3.053036 3.194570 3.602478 20 O 3.788082 4.454107 3.484627 3.901218 3.059646 21 C 3.875147 4.212344 3.667041 3.770079 3.750351 22 H 4.260779 4.560999 3.740250 3.561919 3.841226 23 H 4.780890 5.025357 4.728047 4.837948 4.798804 6 7 8 9 10 6 H 0.000000 7 C 2.141498 0.000000 8 H 2.451935 1.089012 0.000000 9 C 3.984958 2.554218 3.539970 0.000000 10 H 4.411908 3.204109 4.147804 1.098703 0.000000 11 H 4.953853 3.376105 4.274591 1.097510 1.749292 12 C 3.500066 1.513687 2.217227 1.557440 2.181501 13 H 3.935541 2.136756 2.561598 2.182487 2.290487 14 H 4.274906 2.151803 2.525831 2.206323 2.957843 15 C 3.442502 2.343805 2.755691 3.256991 4.311366 16 H 4.050374 2.523440 2.638419 3.528988 4.566869 17 C 3.934376 3.028980 3.777919 2.852262 3.897688 18 H 4.867157 3.700575 4.484845 2.794728 3.807305 19 O 4.096345 3.902700 4.610186 3.937677 4.869880 20 O 3.230146 2.979280 3.156074 4.392636 5.377020 21 C 3.930474 4.010203 4.421385 4.828580 5.796546 22 H 3.764526 4.413499 4.802096 5.396219 6.261277 23 H 4.978433 4.898681 5.212756 5.632600 6.652455 11 12 13 14 15 11 H 0.000000 12 C 2.202432 0.000000 13 H 2.832695 1.098687 0.000000 14 H 2.352825 1.099133 1.743585 0.000000 15 C 3.493847 2.842483 3.888253 2.717468 0.000000 16 H 3.633140 2.767081 3.708231 2.264841 1.080761 17 C 2.900884 3.146354 4.238639 3.172948 1.383084 18 H 2.435368 3.370788 4.418910 3.231861 2.207660 19 O 4.085907 4.344491 5.406930 4.508363 2.257763 20 O 4.769113 3.947698 4.913494 3.963514 1.387918 21 C 5.095221 4.818406 5.852961 4.904865 2.235151 22 H 5.810012 5.413390 6.380222 5.664974 3.094374 23 H 5.735335 5.602047 6.662259 5.508940 2.827750 16 17 18 19 20 16 H 0.000000 17 C 2.216388 0.000000 18 H 2.692478 1.082163 0.000000 19 O 3.260103 1.397758 2.113573 0.000000 20 O 2.111762 2.258587 3.256146 2.285024 0.000000 21 C 3.153834 2.239557 3.147922 1.411282 1.428717 22 H 4.047848 3.097307 4.047207 2.059580 2.060882 23 H 3.524914 2.843575 3.526390 2.069207 2.084581 21 22 23 21 C 0.000000 22 H 1.093048 0.000000 23 H 1.104968 1.807373 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034696 1.353485 0.333199 2 1 0 0.847864 2.426154 0.322627 3 6 0 0.774959 0.639168 1.489733 4 1 0 0.295003 1.119899 2.338198 5 6 0 0.858420 -0.769309 1.435137 6 1 0 0.459793 -1.365297 2.252325 7 6 0 1.173082 -1.372525 0.233122 8 1 0 1.082303 -2.454203 0.145491 9 6 0 2.087670 0.849549 -0.632873 10 1 0 3.067173 1.166419 -0.249057 11 1 0 1.981440 1.338231 -1.609824 12 6 0 2.072732 -0.700664 -0.782005 13 1 0 3.093808 -1.087015 -0.658518 14 1 0 1.777050 -0.998136 -1.797965 15 6 0 -0.767561 -0.695682 -0.893471 16 1 0 -0.457263 -1.353523 -1.692849 17 6 0 -0.749320 0.687205 -0.878904 18 1 0 -0.452601 1.338950 -1.690237 19 8 0 -1.799470 1.137603 -0.073886 20 8 0 -1.782975 -1.147330 -0.062048 21 6 0 -2.594129 0.001511 0.189797 22 1 0 -2.900866 -0.004930 1.238903 23 1 0 -3.477437 -0.005166 -0.474037 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9596428 0.9999845 0.9280137 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 649.5660397670 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.018298 -0.000020 -0.006324 Ang= -2.22 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=164757679. 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) = -500.490286571 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.000547769 -0.000666341 0.000437521 2 1 -0.000073454 -0.000014738 0.000034260 3 6 0.000312886 0.000498478 0.000039043 4 1 0.000051294 0.000051096 -0.000038243 5 6 -0.000249138 -0.000407833 0.000332983 6 1 0.000143906 -0.000023386 -0.000053726 7 6 0.000096447 0.000457266 -0.000178375 8 1 0.000000231 0.000022719 0.000057778 9 6 0.000136982 0.000735764 -0.000369059 10 1 -0.000141760 0.000154021 -0.000175665 11 1 0.000280687 0.000188622 -0.000143644 12 6 -0.000115163 -0.000638375 -0.000235948 13 1 -0.000081184 -0.000257989 0.000413213 14 1 -0.000237342 -0.000128491 -0.000102654 15 6 -0.001907029 0.000961725 -0.000280416 16 1 0.000160444 0.000150893 -0.000015446 17 6 0.000381193 -0.000086975 -0.000171387 18 1 0.000018343 -0.000040594 0.000136095 19 8 -0.001466321 -0.003034158 -0.000510226 20 8 0.003051594 -0.002961937 -0.000951326 21 6 0.000408438 0.004610837 0.001883652 22 1 0.000125969 -0.000476621 0.000077175 23 1 -0.000349254 0.000906018 -0.000185606 ------------------------------------------------------------------- Cartesian Forces: Max 0.004610837 RMS 0.000972996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003277722 RMS 0.000421709 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 --- -0.03879 0.00060 0.00254 0.00430 0.00555 Eigenvalues --- 0.01343 0.01461 0.01500 0.01624 0.02300 Eigenvalues --- 0.02425 0.02542 0.02877 0.03158 0.03546 Eigenvalues --- 0.03644 0.04081 0.04361 0.04690 0.05161 Eigenvalues --- 0.05196 0.05467 0.06928 0.07225 0.07482 Eigenvalues --- 0.07512 0.07950 0.08545 0.09095 0.09622 Eigenvalues --- 0.09902 0.10344 0.10668 0.11100 0.11809 Eigenvalues --- 0.11869 0.12635 0.14551 0.18542 0.18969 Eigenvalues --- 0.23571 0.25451 0.25672 0.25827 0.28632 Eigenvalues --- 0.29214 0.29886 0.30410 0.31512 0.31876 Eigenvalues --- 0.31911 0.32772 0.33988 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37639 0.38794 0.39173 Eigenvalues --- 0.41521 0.41533 0.43855 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D76 1 -0.56866 -0.56263 -0.17079 0.16741 -0.15749 D72 R18 D30 D65 D4 1 0.15485 0.12177 0.11787 -0.11538 -0.11519 RFO step: Lambda0=4.804800321D-07 Lambda=-4.70380563D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03638731 RMS(Int)= 0.00082575 Iteration 2 RMS(Cart)= 0.00104741 RMS(Int)= 0.00024899 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00024899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 0.00000 0.00000 -0.00005 -0.00005 2.05761 R2 2.61526 0.00022 0.00000 -0.00144 -0.00136 2.61390 R3 2.86342 0.00039 0.00000 -0.00045 -0.00049 2.86293 R4 4.26586 0.00019 0.00000 0.06005 0.06007 4.32593 R5 2.05394 -0.00003 0.00000 0.00027 0.00027 2.05421 R6 2.66830 -0.00025 0.00000 -0.00164 -0.00144 2.66686 R7 2.05442 0.00000 0.00000 -0.00009 -0.00009 2.05433 R8 2.61010 0.00030 0.00000 0.00275 0.00286 2.61296 R9 2.05793 0.00002 0.00000 -0.00003 -0.00003 2.05791 R10 2.86045 0.00038 0.00000 0.00188 0.00182 2.86227 R11 4.42915 0.00013 0.00000 -0.05871 -0.05878 4.37037 R12 2.07625 0.00002 0.00000 0.00014 0.00014 2.07639 R13 2.07399 0.00007 0.00000 0.00092 0.00092 2.07492 R14 2.94314 -0.00068 0.00000 -0.00061 -0.00074 2.94240 R15 2.07622 0.00005 0.00000 0.00001 0.00001 2.07623 R16 2.07706 0.00000 0.00000 -0.00089 -0.00089 2.07617 R17 2.04234 0.00006 0.00000 0.00095 0.00095 2.04329 R18 2.61365 0.00048 0.00000 0.00150 0.00136 2.61501 R19 2.62278 0.00088 0.00000 0.00696 0.00688 2.62967 R20 2.04499 -0.00009 0.00000 -0.00113 -0.00113 2.04386 R21 2.64138 0.00060 0.00000 -0.00705 -0.00701 2.63437 R22 2.66694 0.00328 0.00000 0.01803 0.01815 2.68508 R23 2.69988 -0.00275 0.00000 -0.01618 -0.01621 2.68368 R24 2.06556 0.00013 0.00000 0.00083 0.00083 2.06639 R25 2.08809 -0.00014 0.00000 -0.00085 -0.00085 2.08724 A1 2.07645 0.00003 0.00000 0.00106 0.00110 2.07755 A2 2.02714 0.00010 0.00000 -0.00167 -0.00150 2.02564 A3 1.72131 0.00001 0.00000 0.00868 0.00869 1.73000 A4 2.08468 -0.00007 0.00000 0.01392 0.01322 2.09790 A5 1.71939 -0.00003 0.00000 -0.01436 -0.01414 1.70525 A6 1.67970 -0.00011 0.00000 -0.02321 -0.02320 1.65650 A7 2.10243 0.00000 0.00000 -0.00380 -0.00369 2.09874 A8 2.06174 0.00003 0.00000 0.00551 0.00527 2.06700 A9 2.09148 -0.00002 0.00000 -0.00109 -0.00096 2.09053 A10 2.08990 -0.00004 0.00000 -0.00003 0.00008 2.08998 A11 2.07460 0.00007 0.00000 -0.00350 -0.00370 2.07090 A12 2.09240 -0.00003 0.00000 0.00219 0.00228 2.09468 A13 2.07696 -0.00001 0.00000 -0.00044 -0.00044 2.07652 A14 2.12373 -0.00014 0.00000 -0.00987 -0.01052 2.11320 A15 1.67454 0.00001 0.00000 0.01580 0.01599 1.69054 A16 2.02244 0.00015 0.00000 -0.00026 -0.00008 2.02236 A17 1.75090 0.00002 0.00000 -0.00762 -0.00753 1.74337 A18 1.61239 -0.00002 0.00000 0.01969 0.01955 1.63194 A19 1.87642 0.00003 0.00000 0.00499 0.00535 1.88176 A20 1.93070 0.00005 0.00000 -0.00498 -0.00454 1.92616 A21 1.96645 0.00016 0.00000 0.00414 0.00285 1.96931 A22 1.84298 0.00009 0.00000 -0.00228 -0.00248 1.84050 A23 1.90611 -0.00024 0.00000 -0.00191 -0.00152 1.90459 A24 1.93589 -0.00010 0.00000 -0.00018 0.00017 1.93606 A25 1.96414 0.00009 0.00000 0.00534 0.00406 1.96820 A26 1.89748 0.00002 0.00000 -0.00757 -0.00717 1.89031 A27 1.91758 0.00008 0.00000 0.00242 0.00283 1.92040 A28 1.90746 -0.00018 0.00000 -0.00222 -0.00178 1.90568 A29 1.93957 -0.00012 0.00000 -0.00261 -0.00229 1.93729 A30 1.83250 0.00010 0.00000 0.00433 0.00413 1.83664 A31 1.51279 0.00002 0.00000 0.02295 0.02315 1.53594 A32 1.84705 -0.00005 0.00000 0.01614 0.01582 1.86288 A33 1.79656 0.00047 0.00000 -0.00157 -0.00136 1.79520 A34 2.23014 0.00018 0.00000 -0.00557 -0.00610 2.22404 A35 2.04323 0.00007 0.00000 -0.00929 -0.00939 2.03384 A36 1.90573 -0.00042 0.00000 -0.00449 -0.00473 1.90100 A37 1.88724 -0.00003 0.00000 -0.01345 -0.01391 1.87333 A38 1.57891 -0.00006 0.00000 -0.02221 -0.02203 1.55688 A39 1.76135 0.00009 0.00000 0.01429 0.01474 1.77610 A40 2.21167 -0.00007 0.00000 0.00647 0.00617 2.21784 A41 1.89477 0.00008 0.00000 0.00706 0.00697 1.90174 A42 2.03056 -0.00002 0.00000 0.00018 0.00018 2.03074 A43 1.84549 -0.00053 0.00000 0.00104 0.00059 1.84608 A44 1.83309 0.00125 0.00000 0.01479 0.01416 1.84725 A45 1.86993 -0.00019 0.00000 0.00303 0.00266 1.87258 A46 1.91993 -0.00009 0.00000 -0.00752 -0.00745 1.91248 A47 1.92063 0.00047 0.00000 -0.00242 -0.00233 1.91830 A48 1.90051 0.00073 0.00000 0.01178 0.01185 1.91237 A49 1.92101 -0.00108 0.00000 -0.00440 -0.00428 1.91673 A50 1.93077 0.00015 0.00000 -0.00027 -0.00029 1.93048 D1 0.11113 0.00001 0.00000 -0.01222 -0.01220 0.09893 D2 3.00238 0.00006 0.00000 -0.00959 -0.00950 2.99289 D3 2.78135 0.00018 0.00000 0.01832 0.01852 2.79987 D4 -0.61058 0.00022 0.00000 0.02096 0.02122 -0.58936 D5 -1.71875 0.00001 0.00000 -0.01401 -0.01414 -1.73288 D6 1.17251 0.00005 0.00000 -0.01138 -0.01143 1.16107 D7 1.26179 0.00008 0.00000 -0.04984 -0.04974 1.21205 D8 -0.74236 -0.00007 0.00000 -0.04732 -0.04741 -0.78977 D9 -2.92038 -0.00010 0.00000 -0.04635 -0.04627 -2.96665 D10 -1.42134 -0.00006 0.00000 -0.08011 -0.08011 -1.50145 D11 2.85769 -0.00022 0.00000 -0.07759 -0.07778 2.77991 D12 0.67968 -0.00024 0.00000 -0.07662 -0.07665 0.60304 D13 3.05615 0.00006 0.00000 -0.05261 -0.05237 3.00378 D14 1.05200 -0.00009 0.00000 -0.05009 -0.05004 1.00196 D15 -1.12601 -0.00012 0.00000 -0.04912 -0.04891 -1.17492 D16 -3.05343 -0.00011 0.00000 -0.03094 -0.03079 -3.08423 D17 0.97507 0.00000 0.00000 -0.02473 -0.02489 0.95017 D18 -1.06641 0.00002 0.00000 -0.02155 -0.02161 -1.08802 D19 -0.93803 -0.00008 0.00000 -0.03136 -0.03117 -0.96920 D20 3.09047 0.00002 0.00000 -0.02514 -0.02528 3.06519 D21 1.04899 0.00004 0.00000 -0.02196 -0.02199 1.02700 D22 1.17538 -0.00018 0.00000 -0.02568 -0.02564 1.14974 D23 -1.07931 -0.00008 0.00000 -0.01946 -0.01974 -1.09905 D24 -3.12079 -0.00006 0.00000 -0.01628 -0.01646 -3.13724 D25 -2.91447 0.00000 0.00000 0.01096 0.01090 -2.90357 D26 -0.01738 -0.00002 0.00000 0.00516 0.00517 -0.01222 D27 -0.02160 0.00005 0.00000 0.01317 0.01318 -0.00842 D28 2.87549 0.00003 0.00000 0.00737 0.00744 2.88294 D29 -2.97169 -0.00005 0.00000 -0.01078 -0.01088 -2.98257 D30 0.55033 -0.00007 0.00000 0.02137 0.02109 0.57141 D31 -1.13410 -0.00003 0.00000 -0.01030 -0.01016 -1.14426 D32 -0.07496 -0.00008 0.00000 -0.01690 -0.01695 -0.09191 D33 -2.83613 -0.00009 0.00000 0.01524 0.01502 -2.82111 D34 1.76263 -0.00005 0.00000 -0.01643 -0.01623 1.74640 D35 -0.42169 0.00000 0.00000 -0.07543 -0.07542 -0.49711 D36 1.69388 -0.00015 0.00000 -0.08000 -0.07999 1.61389 D37 -2.59286 0.00003 0.00000 -0.07771 -0.07752 -2.67038 D38 3.08919 0.00001 0.00000 -0.04428 -0.04440 3.04478 D39 -1.07843 -0.00014 0.00000 -0.04884 -0.04898 -1.12740 D40 0.91802 0.00004 0.00000 -0.04656 -0.04650 0.87151 D41 1.29713 -0.00002 0.00000 -0.04566 -0.04588 1.25125 D42 -2.87048 -0.00017 0.00000 -0.05023 -0.05045 -2.92094 D43 -0.87404 0.00001 0.00000 -0.04794 -0.04798 -0.92202 D44 -2.98585 0.00004 0.00000 -0.02807 -0.02798 -3.01383 D45 1.05608 -0.00015 0.00000 -0.03190 -0.03206 1.02401 D46 -0.94340 0.00014 0.00000 -0.03245 -0.03233 -0.97573 D47 -0.87471 0.00003 0.00000 -0.02594 -0.02584 -0.90055 D48 -3.11598 -0.00016 0.00000 -0.02977 -0.02992 3.13729 D49 1.16773 0.00014 0.00000 -0.03032 -0.03018 1.13755 D50 1.16462 0.00018 0.00000 -0.02283 -0.02262 1.14201 D51 -1.07664 -0.00001 0.00000 -0.02666 -0.02670 -1.10334 D52 -3.07612 0.00029 0.00000 -0.02721 -0.02696 -3.10308 D53 -0.16503 0.00015 0.00000 0.09570 0.09575 -0.06928 D54 -2.27489 0.00019 0.00000 0.10332 0.10340 -2.17149 D55 1.99397 0.00023 0.00000 0.10086 0.10074 2.09471 D56 1.91884 0.00013 0.00000 0.10330 0.10326 2.02210 D57 -0.19102 0.00016 0.00000 0.11092 0.11091 -0.08011 D58 -2.20534 0.00021 0.00000 0.10847 0.10825 -2.09709 D59 -2.34020 0.00004 0.00000 0.09929 0.09945 -2.24075 D60 1.83312 0.00008 0.00000 0.10690 0.10711 1.94023 D61 -0.18120 0.00012 0.00000 0.10445 0.10445 -0.07676 D62 -0.06966 0.00010 0.00000 0.03760 0.03760 -0.03206 D63 1.75887 -0.00003 0.00000 -0.00062 -0.00083 1.75804 D64 -1.96640 -0.00002 0.00000 0.02417 0.02400 -1.94240 D65 -1.78445 0.00005 0.00000 -0.00394 -0.00376 -1.78821 D66 0.04409 -0.00009 0.00000 -0.04215 -0.04220 0.00189 D67 2.60200 -0.00008 0.00000 -0.01736 -0.01736 2.58464 D68 1.85341 0.00043 0.00000 0.04155 0.04151 1.89492 D69 -2.60124 0.00030 0.00000 0.00333 0.00307 -2.59817 D70 -0.04333 0.00031 0.00000 0.02812 0.02791 -0.01542 D71 2.20735 -0.00017 0.00000 -0.03329 -0.03375 2.17360 D72 -2.45445 0.00011 0.00000 -0.01005 -0.01027 -2.46472 D73 0.25079 -0.00017 0.00000 -0.04902 -0.04911 0.20168 D74 -2.16729 0.00028 0.00000 0.01493 0.01506 -2.15224 D75 -0.18596 0.00032 0.00000 0.00891 0.00879 -0.17718 D76 2.44017 0.00030 0.00000 0.03286 0.03258 2.47275 D77 0.33997 -0.00045 0.00000 -0.03964 -0.03957 0.30040 D78 2.40328 0.00026 0.00000 -0.02790 -0.02794 2.37534 D79 -1.74832 0.00070 0.00000 -0.03479 -0.03469 -1.78300 D80 -0.36458 0.00042 0.00000 0.05464 0.05465 -0.30993 D81 -2.44047 0.00024 0.00000 0.05548 0.05553 -2.38494 D82 1.72347 0.00027 0.00000 0.05106 0.05102 1.77448 Item Value Threshold Converged? Maximum Force 0.003278 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.178759 0.001800 NO RMS Displacement 0.036354 0.001200 NO Predicted change in Energy=-2.849599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090117 -1.362675 0.355690 2 1 0 -0.938362 -2.439415 0.299315 3 6 0 -0.772546 -0.700408 1.527799 4 1 0 -0.292514 -1.232956 2.344881 5 6 0 -0.799343 0.710577 1.530719 6 1 0 -0.346536 1.256958 2.354264 7 6 0 -1.126905 1.369929 0.360306 8 1 0 -1.004809 2.450976 0.311894 9 6 0 -2.124222 -0.785885 -0.589378 10 1 0 -3.113423 -1.127138 -0.254203 11 1 0 -1.996408 -1.203747 -1.596679 12 6 0 -2.107163 0.770626 -0.626655 13 1 0 -3.111003 1.148551 -0.388732 14 1 0 -1.893116 1.137852 -1.639763 15 6 0 0.723608 0.706317 -0.857812 16 1 0 0.403051 1.380138 -1.640331 17 6 0 0.709890 -0.677218 -0.881435 18 1 0 0.376229 -1.312214 -1.690896 19 8 0 1.776034 -1.153855 -0.120169 20 8 0 1.785105 1.133549 -0.065895 21 6 0 2.579818 -0.019145 0.171861 22 1 0 2.882485 -0.045075 1.222308 23 1 0 3.465654 -0.005874 -0.487745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088842 0.000000 3 C 1.383217 2.135607 0.000000 4 H 2.147062 2.461098 1.087042 0.000000 5 C 2.400754 3.384987 1.411243 2.167270 0.000000 6 H 3.377823 4.270392 2.166982 2.490518 1.087103 7 C 2.732856 3.814495 2.403104 3.377834 1.382718 8 H 3.814857 4.890859 3.385793 4.267524 2.134652 9 C 1.514997 2.220406 2.513320 3.487823 2.913678 10 H 2.126315 2.599874 2.972766 3.837182 3.452262 11 H 2.158325 2.498225 3.393163 4.294182 3.857230 12 C 2.559367 3.539474 2.930327 4.017128 2.523542 13 H 3.308232 4.250562 3.544026 4.592177 3.036426 14 H 3.298375 4.179523 3.829925 4.905104 3.380955 15 C 3.007144 3.741219 3.147776 3.879501 2.832751 16 H 3.706302 4.488942 3.968343 4.816013 3.456822 17 C 2.289182 2.686307 2.828881 3.423854 3.165794 18 H 2.518180 2.638119 3.471886 4.091576 3.981515 19 O 2.912880 3.032586 3.068660 3.218947 3.582473 20 O 3.830896 4.507408 3.527724 3.965941 3.067157 21 C 3.912452 4.272182 3.679814 3.800742 3.714528 22 H 4.274185 4.602570 3.725860 3.570973 3.771205 23 H 4.827767 5.092833 4.744169 4.863469 4.772599 6 7 8 9 10 6 H 0.000000 7 C 2.144203 0.000000 8 H 2.455662 1.088997 0.000000 9 C 3.999801 2.558139 3.541560 0.000000 10 H 4.488171 3.249496 4.191613 1.098779 0.000000 11 H 4.938329 3.348079 4.240628 1.097998 1.748094 12 C 3.496027 1.514650 2.218025 1.557050 2.180089 13 H 3.895902 2.132302 2.573566 2.180834 2.279663 14 H 4.284664 2.154347 2.514428 2.203969 2.922175 15 C 3.430137 2.312701 2.720197 3.226276 4.295196 16 H 4.066182 2.518613 2.634377 3.490453 4.535788 17 C 3.914948 3.017706 3.761626 2.851192 3.900458 18 H 4.846272 3.696043 4.481076 2.782556 3.778361 19 O 4.054645 3.876519 4.573246 3.945575 4.891367 20 O 3.227428 2.952511 3.108369 4.386468 5.398309 21 C 3.867152 3.962932 4.355532 4.826527 5.815683 22 H 3.661037 4.338259 4.708523 5.375697 6.269120 23 H 4.919812 4.868636 5.163388 5.644950 6.678026 11 12 13 14 15 11 H 0.000000 12 C 2.202581 0.000000 13 H 2.869628 1.098694 0.000000 14 H 2.344272 1.098662 1.745979 0.000000 15 C 3.404814 2.840921 3.888425 2.764943 0.000000 16 H 3.526439 2.774927 3.737473 2.308914 1.081262 17 C 2.848307 3.177570 4.263263 3.262695 1.383805 18 H 2.376983 3.411461 4.462262 3.339965 2.211147 19 O 4.051406 4.363414 5.408912 4.585166 2.260965 20 O 4.701712 3.949167 4.906763 4.000799 1.391559 21 C 5.047064 4.819664 5.836370 4.962636 2.243221 22 H 5.752634 5.383365 6.319975 5.691848 3.090670 23 H 5.700768 5.628369 6.677943 5.599256 2.857094 16 17 18 19 20 16 H 0.000000 17 C 2.214224 0.000000 18 H 2.692961 1.081562 0.000000 19 O 3.258389 1.394049 2.109909 0.000000 20 O 2.109438 2.258334 3.256888 2.288066 0.000000 21 C 3.159169 2.244799 3.161914 1.420886 1.420141 22 H 4.046422 3.089581 4.046445 2.062976 2.062247 23 H 3.553733 2.863552 3.563516 2.075521 2.073762 21 22 23 21 C 0.000000 22 H 1.093489 0.000000 23 H 1.104519 1.807181 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077797 1.361783 0.310412 2 1 0 0.918789 2.438487 0.278754 3 6 0 0.797408 0.675815 1.478367 4 1 0 0.338138 1.190140 2.318725 5 6 0 0.831754 -0.734796 1.453844 6 1 0 0.405598 -1.299154 2.279485 7 6 0 1.129181 -1.370166 0.262310 8 1 0 1.011480 -2.450810 0.196968 9 6 0 2.087480 0.808858 -0.674490 10 1 0 3.084044 1.149535 -0.361259 11 1 0 1.928683 1.244779 -1.669656 12 6 0 2.077608 -0.746754 -0.740687 13 1 0 3.089833 -1.123208 -0.538667 14 1 0 1.836609 -1.096164 -1.754043 15 6 0 -0.758919 -0.694645 -0.889792 16 1 0 -0.457318 -1.351794 -1.693731 17 6 0 -0.753213 0.689146 -0.887634 18 1 0 -0.446219 1.341144 -1.694127 19 8 0 -1.799649 1.145197 -0.087407 20 8 0 -1.795043 -1.142837 -0.076153 21 6 0 -2.588724 0.000540 0.205913 22 1 0 -2.861343 0.005005 1.264864 23 1 0 -3.492988 -0.005533 -0.428304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542640 0.9987821 0.9271573 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 649.1447774300 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.010888 0.000126 0.004297 Ang= 1.34 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=164757679. 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) = -500.490550987 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.000003601 0.000073608 -0.000035850 2 1 -0.000052740 -0.000006204 0.000032844 3 6 -0.000020068 -0.000092348 -0.000025150 4 1 -0.000005508 -0.000004224 -0.000002456 5 6 -0.000029181 0.000122163 -0.000057163 6 1 -0.000007005 0.000011077 0.000000911 7 6 0.000111870 -0.000093730 0.000014696 8 1 0.000062090 -0.000012918 -0.000025759 9 6 -0.000018837 -0.000117754 0.000094189 10 1 -0.000011350 -0.000086977 -0.000119081 11 1 0.000119649 0.000019837 0.000017929 12 6 0.000061384 0.000133935 0.000008803 13 1 0.000027474 -0.000002369 0.000083168 14 1 -0.000099879 0.000065464 0.000006448 15 6 -0.000090173 -0.000243106 -0.000163126 16 1 -0.000091957 -0.000041609 -0.000000424 17 6 -0.000073957 0.000073443 -0.000009634 18 1 0.000005436 0.000012305 -0.000019431 19 8 0.000198052 0.000432122 0.000049061 20 8 -0.000165179 0.000326783 0.000166987 21 6 0.000036023 -0.000488547 -0.000086311 22 1 -0.000012379 0.000061632 0.000028390 23 1 0.000052633 -0.000142584 0.000040961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488547 RMS 0.000117476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353665 RMS 0.000058443 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 7 8 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03880 0.00046 0.00275 0.00430 0.00556 Eigenvalues --- 0.01343 0.01461 0.01500 0.01625 0.02302 Eigenvalues --- 0.02426 0.02542 0.02878 0.03160 0.03549 Eigenvalues --- 0.03649 0.04083 0.04361 0.04693 0.05164 Eigenvalues --- 0.05200 0.05472 0.06932 0.07230 0.07483 Eigenvalues --- 0.07512 0.07951 0.08547 0.09108 0.09625 Eigenvalues --- 0.09933 0.10351 0.10669 0.11114 0.11812 Eigenvalues --- 0.11869 0.12659 0.14568 0.18616 0.18982 Eigenvalues --- 0.23708 0.25477 0.25774 0.25881 0.28664 Eigenvalues --- 0.29375 0.29891 0.30415 0.31516 0.31910 Eigenvalues --- 0.31926 0.32772 0.33990 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37701 0.38794 0.39191 Eigenvalues --- 0.41539 0.41581 0.43863 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D76 1 -0.56751 -0.56390 -0.17015 0.16790 -0.15601 D72 R18 D30 D4 D65 1 0.15575 0.12204 0.11725 -0.11590 -0.11343 RFO step: Lambda0=1.579534841D-08 Lambda=-9.70522317D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03523947 RMS(Int)= 0.00071479 Iteration 2 RMS(Cart)= 0.00089709 RMS(Int)= 0.00019315 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00019315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05761 0.00000 0.00000 0.00030 0.00030 2.05791 R2 2.61390 -0.00003 0.00000 -0.00088 -0.00085 2.61305 R3 2.86293 -0.00009 0.00000 -0.00107 -0.00108 2.86185 R4 4.32593 -0.00002 0.00000 0.01411 0.01409 4.34002 R5 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R6 2.66686 0.00007 0.00000 0.00117 0.00124 2.66810 R7 2.05433 0.00000 0.00000 0.00001 0.00001 2.05433 R8 2.61296 -0.00009 0.00000 -0.00130 -0.00128 2.61168 R9 2.05791 0.00000 0.00000 -0.00025 -0.00025 2.05766 R10 2.86227 -0.00007 0.00000 -0.00067 -0.00067 2.86160 R11 4.37037 -0.00009 0.00000 -0.01309 -0.01310 4.35727 R12 2.07639 0.00000 0.00000 -0.00024 -0.00024 2.07615 R13 2.07492 -0.00001 0.00000 0.00075 0.00075 2.07566 R14 2.94240 0.00014 0.00000 0.00252 0.00251 2.94491 R15 2.07623 -0.00001 0.00000 0.00012 0.00012 2.07635 R16 2.07617 0.00000 0.00000 -0.00082 -0.00082 2.07535 R17 2.04329 0.00000 0.00000 -0.00007 -0.00007 2.04322 R18 2.61501 -0.00018 0.00000 -0.00215 -0.00234 2.61267 R19 2.62967 0.00016 0.00000 0.00323 0.00319 2.63286 R20 2.04386 0.00001 0.00000 -0.00011 -0.00011 2.04375 R21 2.63437 0.00003 0.00000 -0.00112 -0.00117 2.63320 R22 2.68508 -0.00035 0.00000 -0.00553 -0.00542 2.67967 R23 2.68368 0.00031 0.00000 0.00496 0.00507 2.68875 R24 2.06639 0.00002 0.00000 0.00030 0.00030 2.06669 R25 2.08724 0.00002 0.00000 0.00022 0.00022 2.08746 A1 2.07755 -0.00001 0.00000 -0.00192 -0.00190 2.07565 A2 2.02564 -0.00001 0.00000 -0.00307 -0.00282 2.02282 A3 1.73000 0.00002 0.00000 0.00776 0.00787 1.73787 A4 2.09790 0.00002 0.00000 0.00979 0.00946 2.10736 A5 1.70525 0.00000 0.00000 -0.00557 -0.00545 1.69980 A6 1.65650 -0.00002 0.00000 -0.01312 -0.01332 1.64318 A7 2.09874 -0.00001 0.00000 -0.00253 -0.00242 2.09632 A8 2.06700 0.00000 0.00000 0.00175 0.00150 2.06850 A9 2.09053 0.00000 0.00000 -0.00048 -0.00036 2.09017 A10 2.08998 0.00001 0.00000 0.00038 0.00050 2.09048 A11 2.07090 -0.00001 0.00000 -0.00161 -0.00186 2.06903 A12 2.09468 0.00000 0.00000 0.00242 0.00254 2.09722 A13 2.07652 0.00000 0.00000 0.00131 0.00136 2.07788 A14 2.11320 0.00002 0.00000 -0.00779 -0.00815 2.10505 A15 1.69054 0.00002 0.00000 0.00795 0.00805 1.69859 A16 2.02236 -0.00001 0.00000 0.00222 0.00248 2.02484 A17 1.74337 0.00000 0.00000 -0.01007 -0.00997 1.73340 A18 1.63194 -0.00002 0.00000 0.01224 0.01207 1.64401 A19 1.88176 0.00000 0.00000 0.00505 0.00537 1.88713 A20 1.92616 -0.00001 0.00000 -0.00487 -0.00452 1.92165 A21 1.96931 -0.00004 0.00000 0.00021 -0.00087 1.96844 A22 1.84050 -0.00002 0.00000 -0.00257 -0.00273 1.83778 A23 1.90459 0.00004 0.00000 0.00186 0.00222 1.90681 A24 1.93606 0.00002 0.00000 0.00037 0.00064 1.93671 A25 1.96820 0.00000 0.00000 0.00217 0.00109 1.96929 A26 1.89031 -0.00001 0.00000 -0.00534 -0.00503 1.88528 A27 1.92040 -0.00002 0.00000 0.00238 0.00273 1.92313 A28 1.90568 0.00002 0.00000 -0.00007 0.00029 1.90598 A29 1.93729 0.00002 0.00000 -0.00082 -0.00054 1.93675 A30 1.83664 -0.00001 0.00000 0.00146 0.00130 1.83794 A31 1.53594 -0.00001 0.00000 0.00688 0.00706 1.54300 A32 1.86288 0.00004 0.00000 0.00385 0.00340 1.86627 A33 1.79520 -0.00009 0.00000 -0.01719 -0.01694 1.77826 A34 2.22404 -0.00002 0.00000 -0.00112 -0.00119 2.22285 A35 2.03384 0.00003 0.00000 0.00107 0.00111 2.03495 A36 1.90100 0.00001 0.00000 0.00227 0.00232 1.90332 A37 1.87333 0.00000 0.00000 -0.00222 -0.00269 1.87065 A38 1.55688 0.00000 0.00000 -0.01064 -0.01045 1.54643 A39 1.77610 -0.00002 0.00000 0.01027 0.01052 1.78662 A40 2.21784 0.00000 0.00000 0.00216 0.00208 2.21992 A41 1.90174 -0.00002 0.00000 -0.00234 -0.00229 1.89945 A42 2.03074 0.00003 0.00000 0.00270 0.00274 2.03348 A43 1.84608 0.00018 0.00000 0.00310 0.00296 1.84904 A44 1.84725 -0.00008 0.00000 -0.00245 -0.00259 1.84466 A45 1.87258 -0.00008 0.00000 -0.00096 -0.00095 1.87164 A46 1.91248 0.00006 0.00000 0.00201 0.00197 1.91445 A47 1.91830 -0.00008 0.00000 -0.00050 -0.00047 1.91782 A48 1.91237 -0.00005 0.00000 -0.00310 -0.00313 1.90923 A49 1.91673 0.00018 0.00000 0.00353 0.00356 1.92029 A50 1.93048 -0.00002 0.00000 -0.00098 -0.00098 1.92950 D1 0.09893 0.00000 0.00000 -0.00048 -0.00044 0.09849 D2 2.99289 -0.00002 0.00000 -0.00623 -0.00618 2.98670 D3 2.79987 0.00000 0.00000 0.01089 0.01106 2.81093 D4 -0.58936 -0.00003 0.00000 0.00513 0.00532 -0.58404 D5 -1.73288 -0.00002 0.00000 -0.00568 -0.00585 -1.73873 D6 1.16107 -0.00004 0.00000 -0.01143 -0.01159 1.14949 D7 1.21205 -0.00006 0.00000 -0.05724 -0.05714 1.15490 D8 -0.78977 -0.00003 0.00000 -0.05444 -0.05450 -0.84427 D9 -2.96665 -0.00002 0.00000 -0.05134 -0.05125 -3.01790 D10 -1.50145 -0.00005 0.00000 -0.06843 -0.06842 -1.56988 D11 2.77991 -0.00003 0.00000 -0.06563 -0.06578 2.71413 D12 0.60304 -0.00001 0.00000 -0.06254 -0.06253 0.54051 D13 3.00378 -0.00004 0.00000 -0.05589 -0.05569 2.94809 D14 1.00196 -0.00002 0.00000 -0.05310 -0.05305 0.94891 D15 -1.17492 -0.00001 0.00000 -0.05000 -0.04980 -1.22472 D16 -3.08423 0.00000 0.00000 -0.03545 -0.03552 -3.11974 D17 0.95017 0.00000 0.00000 -0.03311 -0.03314 0.91703 D18 -1.08802 -0.00003 0.00000 -0.03439 -0.03446 -1.12248 D19 -0.96920 -0.00001 0.00000 -0.03698 -0.03698 -1.00619 D20 3.06519 -0.00001 0.00000 -0.03463 -0.03461 3.03059 D21 1.02700 -0.00004 0.00000 -0.03591 -0.03593 0.99107 D22 1.14974 0.00001 0.00000 -0.03073 -0.03097 1.11876 D23 -1.09905 0.00001 0.00000 -0.02839 -0.02859 -1.12765 D24 -3.13724 -0.00002 0.00000 -0.02967 -0.02992 3.11603 D25 -2.90357 0.00002 0.00000 0.01526 0.01526 -2.88831 D26 -0.01222 0.00002 0.00000 0.02089 0.02090 0.00868 D27 -0.00842 0.00000 0.00000 0.00923 0.00923 0.00082 D28 2.88294 -0.00001 0.00000 0.01486 0.01488 2.89781 D29 -2.98257 0.00001 0.00000 -0.00336 -0.00340 -2.98597 D30 0.57141 0.00001 0.00000 0.00786 0.00769 0.57910 D31 -1.14426 0.00002 0.00000 -0.01001 -0.00986 -1.15412 D32 -0.09191 0.00001 0.00000 0.00199 0.00196 -0.08995 D33 -2.82111 0.00000 0.00000 0.01321 0.01305 -2.80806 D34 1.74640 0.00002 0.00000 -0.00466 -0.00450 1.74190 D35 -0.49711 -0.00004 0.00000 -0.06445 -0.06445 -0.56156 D36 1.61389 -0.00002 0.00000 -0.06683 -0.06684 1.54705 D37 -2.67038 -0.00005 0.00000 -0.06678 -0.06663 -2.73701 D38 3.04478 -0.00004 0.00000 -0.05345 -0.05353 2.99125 D39 -1.12740 -0.00002 0.00000 -0.05583 -0.05592 -1.18333 D40 0.87151 -0.00005 0.00000 -0.05578 -0.05571 0.81580 D41 1.25125 -0.00003 0.00000 -0.04876 -0.04894 1.20230 D42 -2.92094 -0.00001 0.00000 -0.05114 -0.05134 -2.97227 D43 -0.92202 -0.00004 0.00000 -0.05109 -0.05112 -0.97314 D44 -3.01383 -0.00003 0.00000 -0.03551 -0.03554 -3.04937 D45 1.02401 -0.00002 0.00000 -0.03753 -0.03752 0.98649 D46 -0.97573 0.00000 0.00000 -0.03408 -0.03406 -1.00979 D47 -0.90055 -0.00003 0.00000 -0.03442 -0.03440 -0.93495 D48 3.13729 -0.00002 0.00000 -0.03644 -0.03637 3.10092 D49 1.13755 0.00000 0.00000 -0.03299 -0.03292 1.10463 D50 1.14201 -0.00005 0.00000 -0.03095 -0.03075 1.11125 D51 -1.10334 -0.00004 0.00000 -0.03297 -0.03273 -1.13607 D52 -3.10308 -0.00002 0.00000 -0.02952 -0.02927 -3.13235 D53 -0.06928 0.00003 0.00000 0.08489 0.08488 0.01560 D54 -2.17149 0.00003 0.00000 0.09028 0.09032 -2.08117 D55 2.09471 0.00002 0.00000 0.08901 0.08888 2.18359 D56 2.02210 0.00005 0.00000 0.09267 0.09262 2.11472 D57 -0.08011 0.00005 0.00000 0.09806 0.09806 0.01796 D58 -2.09709 0.00004 0.00000 0.09679 0.09662 -2.00047 D59 -2.24075 0.00006 0.00000 0.09086 0.09099 -2.14976 D60 1.94023 0.00007 0.00000 0.09626 0.09643 2.03666 D61 -0.07676 0.00005 0.00000 0.09499 0.09499 0.01823 D62 -0.03206 0.00003 0.00000 0.04333 0.04333 0.01127 D63 1.75804 0.00004 0.00000 0.02819 0.02804 1.78608 D64 -1.94240 0.00006 0.00000 0.03363 0.03354 -1.90886 D65 -1.78821 0.00001 0.00000 0.03143 0.03157 -1.75664 D66 0.00189 0.00002 0.00000 0.01629 0.01628 0.01817 D67 2.58464 0.00004 0.00000 0.02173 0.02179 2.60642 D68 1.89492 -0.00005 0.00000 0.02645 0.02654 1.92145 D69 -2.59817 -0.00004 0.00000 0.01131 0.01125 -2.58692 D70 -0.01542 -0.00002 0.00000 0.01675 0.01675 0.00133 D71 2.17360 0.00001 0.00000 -0.01543 -0.01575 2.15785 D72 -2.46472 -0.00004 0.00000 -0.01615 -0.01613 -2.48085 D73 0.20168 0.00000 0.00000 -0.01260 -0.01256 0.18912 D74 -2.15224 -0.00002 0.00000 -0.01626 -0.01594 -2.16817 D75 -0.17718 -0.00003 0.00000 -0.01488 -0.01494 -0.19211 D76 2.47275 -0.00002 0.00000 -0.01006 -0.01011 2.46264 D77 0.30040 0.00002 0.00000 0.00715 0.00723 0.30763 D78 2.37534 -0.00006 0.00000 0.00400 0.00402 2.37935 D79 -1.78300 -0.00010 0.00000 0.00375 0.00377 -1.77923 D80 -0.30993 0.00001 0.00000 0.00380 0.00372 -0.30621 D81 -2.38494 0.00001 0.00000 0.00366 0.00364 -2.38130 D82 1.77448 -0.00004 0.00000 0.00461 0.00459 1.77907 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.159218 0.001800 NO RMS Displacement 0.035226 0.001200 NO Predicted change in Energy=-5.676099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109559 -1.365169 0.357124 2 1 0 -0.976714 -2.444848 0.306501 3 6 0 -0.788767 -0.706082 1.529618 4 1 0 -0.325379 -1.247625 2.350386 5 6 0 -0.781395 0.705796 1.528892 6 1 0 -0.311755 1.243632 2.348630 7 6 0 -1.105196 1.367341 0.359469 8 1 0 -0.961572 2.445296 0.304579 9 6 0 -2.112355 -0.775892 -0.612743 10 1 0 -3.110449 -1.143762 -0.337942 11 1 0 -1.929999 -1.161370 -1.624979 12 6 0 -2.118202 0.782440 -0.602193 13 1 0 -3.114258 1.138122 -0.304477 14 1 0 -1.957259 1.182883 -1.612069 15 6 0 0.716333 0.684552 -0.878434 16 1 0 0.380065 1.333492 -1.675208 17 6 0 0.716242 -0.697958 -0.865915 18 1 0 0.393516 -1.358904 -1.658791 19 8 0 1.779115 -1.140700 -0.081103 20 8 0 1.778753 1.146304 -0.104361 21 6 0 2.578562 0.002644 0.172724 22 1 0 2.879302 0.015957 1.224124 23 1 0 3.466374 -0.006282 -0.484489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088998 0.000000 3 C 1.382767 2.134162 0.000000 4 H 2.145192 2.456634 1.087041 0.000000 5 C 2.402005 3.385107 1.411897 2.167638 0.000000 6 H 3.377636 4.268178 2.167880 2.491295 1.087106 7 C 2.732514 3.814721 2.401761 3.377856 1.382042 8 H 3.813699 4.890167 3.385522 4.269395 2.134775 9 C 1.514427 2.218131 2.519220 3.492270 2.924628 10 H 2.129718 2.580883 3.011570 3.872275 3.511471 11 H 2.154853 2.507326 3.385437 4.287864 3.840899 12 C 2.559273 3.541766 2.920225 4.006633 2.516834 13 H 3.274600 4.216641 3.488969 4.529673 2.998399 14 H 3.329998 4.219338 3.847565 4.926607 3.387610 15 C 3.010290 3.750150 3.161947 3.904325 2.835289 16 H 3.692171 4.477038 3.974536 4.833759 3.465437 17 C 2.296638 2.700423 2.829081 3.425157 3.154131 18 H 2.514595 2.630432 3.462647 4.074641 3.975517 19 O 2.930336 3.073375 3.062243 3.217525 3.543705 20 O 3.855231 4.545082 3.562777 4.022941 3.068538 21 C 3.937912 4.318345 3.698968 3.839045 3.690926 22 H 4.309316 4.665453 3.750919 3.624236 3.737575 23 H 4.847066 5.129649 4.759472 4.894369 4.754398 6 7 8 9 10 6 H 0.000000 7 C 2.145137 0.000000 8 H 2.458536 1.088865 0.000000 9 C 4.011279 2.559885 3.541444 0.000000 10 H 4.555217 3.288321 4.232238 1.098652 0.000000 11 H 4.918568 3.318541 4.203461 1.098394 1.746492 12 C 3.490459 1.514293 2.219261 1.558379 2.182805 13 H 3.860587 2.128308 2.591083 2.182266 2.282133 14 H 4.289348 2.155690 2.501723 2.204429 2.892494 15 C 3.432708 2.305770 2.704645 3.194521 4.275409 16 H 4.083866 2.519337 2.637357 3.433728 4.484278 17 C 3.893565 3.014077 3.750354 2.840974 3.888581 18 H 4.830117 3.708359 4.490326 2.777320 3.750826 19 O 3.995044 3.847548 4.529843 3.944523 4.896306 20 O 3.224417 2.929361 3.060064 4.369669 5.404004 21 C 3.824730 3.932855 4.303078 4.819521 5.825794 22 H 3.599242 4.295357 4.636762 5.377522 6.297786 23 H 4.884988 4.847511 5.122457 5.633024 6.676072 11 12 13 14 15 11 H 0.000000 12 C 2.204520 0.000000 13 H 2.904111 1.098759 0.000000 14 H 2.344447 1.098229 1.746553 0.000000 15 C 3.311772 2.849646 3.899818 2.816851 0.000000 16 H 3.400479 2.774231 3.758639 2.343022 1.081225 17 C 2.791689 3.208614 4.284756 3.352897 1.382566 18 H 2.332142 3.465615 4.513733 3.462515 2.211082 19 O 4.017650 4.377110 5.402595 4.658690 2.257607 20 O 4.625201 3.945440 4.897108 4.028933 1.393248 21 C 4.991372 4.823710 5.824537 5.015189 2.244511 22 H 5.712518 5.375684 6.286385 5.726956 3.089693 23 H 5.635228 5.641226 6.681825 5.665805 2.862720 16 17 18 19 20 16 H 0.000000 17 C 2.212410 0.000000 18 H 2.692480 1.081507 0.000000 19 O 3.258855 1.393431 2.111067 0.000000 20 O 2.111617 2.260574 3.257484 2.287122 0.000000 21 C 3.165343 2.244515 3.159540 1.418019 1.422825 22 H 4.048235 3.091401 4.047293 2.062009 2.062466 23 H 3.569049 2.861315 3.556829 2.072792 2.078706 21 22 23 21 C 0.000000 22 H 1.093647 0.000000 23 H 1.104635 1.806795 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104318 1.367091 0.278174 2 1 0 0.970066 2.446491 0.225354 3 6 0 0.817036 0.714571 1.462966 4 1 0 0.377184 1.260729 2.293568 5 6 0 0.809673 -0.697288 1.470295 6 1 0 0.363562 -1.230497 2.306041 7 6 0 1.100075 -1.365363 0.295824 8 1 0 0.954967 -2.443586 0.251033 9 6 0 2.079118 0.772296 -0.716549 10 1 0 3.084621 1.141548 -0.472312 11 1 0 1.868022 1.152172 -1.725312 12 6 0 2.085292 -0.785954 -0.697512 13 1 0 3.089424 -1.140116 -0.426291 14 1 0 1.895682 -1.191977 -1.700158 15 6 0 -0.755959 -0.689206 -0.893515 16 1 0 -0.442490 -1.342608 -1.695918 17 6 0 -0.755537 0.693352 -0.888684 18 1 0 -0.455518 1.349840 -1.694084 19 8 0 -1.795653 1.140594 -0.076414 20 8 0 -1.795910 -1.146503 -0.086967 21 6 0 -2.587532 -0.001210 0.206408 22 1 0 -2.858227 -0.008642 1.265999 23 1 0 -3.493687 0.004189 -0.425312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535266 0.9995636 0.9279626 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 649.2231819162 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.010218 0.000121 0.002505 Ang= 1.21 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=164757679. 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) = -500.490570318 A.U. after 12 cycles NFock= 12 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 -0.000286281 -0.000259667 0.000351755 2 1 0.000049402 0.000003160 -0.000079244 3 6 0.000195989 0.000234448 -0.000040244 4 1 0.000007062 0.000008427 0.000007940 5 6 -0.000094040 -0.000246121 0.000210102 6 1 0.000061175 -0.000039992 -0.000025291 7 6 -0.000115805 0.000164237 -0.000143376 8 1 -0.000089283 0.000023883 0.000056143 9 6 0.000081911 0.000354442 -0.000174579 10 1 -0.000019490 0.000113252 0.000063047 11 1 -0.000051710 0.000024818 -0.000046992 12 6 -0.000120155 -0.000259238 -0.000112878 13 1 -0.000035643 -0.000070718 0.000026108 14 1 0.000019628 -0.000079416 -0.000044307 15 6 0.000063274 0.000629882 0.000541333 16 1 0.000270833 0.000058753 -0.000062188 17 6 0.000462542 -0.000108177 -0.000040274 18 1 -0.000030227 -0.000070835 0.000101855 19 8 -0.000561045 -0.001238719 -0.000103387 20 8 0.000541790 -0.000915754 -0.000541000 21 6 -0.000202321 0.001447977 0.000205935 22 1 -0.000022886 -0.000185038 -0.000050347 23 1 -0.000124721 0.000410396 -0.000100108 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447977 RMS 0.000331416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995347 RMS 0.000158059 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 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03879 0.00063 0.00195 0.00485 0.00552 Eigenvalues --- 0.01343 0.01465 0.01500 0.01626 0.02312 Eigenvalues --- 0.02433 0.02546 0.02872 0.03166 0.03553 Eigenvalues --- 0.03652 0.04084 0.04361 0.04706 0.05157 Eigenvalues --- 0.05202 0.05468 0.06902 0.07235 0.07481 Eigenvalues --- 0.07514 0.07957 0.08548 0.09115 0.09621 Eigenvalues --- 0.10040 0.10375 0.10670 0.11177 0.11813 Eigenvalues --- 0.11870 0.12670 0.14571 0.18639 0.18981 Eigenvalues --- 0.23890 0.25484 0.25802 0.25893 0.28671 Eigenvalues --- 0.29404 0.29892 0.30416 0.31517 0.31914 Eigenvalues --- 0.31939 0.32776 0.33998 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37702 0.38794 0.39190 Eigenvalues --- 0.41543 0.41597 0.43866 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 -0.56766 -0.56311 -0.17452 0.16605 0.15558 D76 R18 D30 D65 D4 1 -0.14902 0.12202 0.11785 -0.11633 -0.11488 RFO step: Lambda0=4.182247223D-07 Lambda=-3.35893391D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00752825 RMS(Int)= 0.00003479 Iteration 2 RMS(Cart)= 0.00004216 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05791 0.00001 0.00000 -0.00013 -0.00013 2.05778 R2 2.61305 0.00004 0.00000 0.00011 0.00011 2.61316 R3 2.86185 0.00021 0.00000 0.00045 0.00045 2.86231 R4 4.34002 0.00014 0.00000 0.00671 0.00671 4.34673 R5 2.05421 0.00001 0.00000 0.00007 0.00007 2.05428 R6 2.66810 -0.00015 0.00000 -0.00086 -0.00086 2.66723 R7 2.05433 -0.00001 0.00000 -0.00003 -0.00003 2.05430 R8 2.61168 0.00023 0.00000 0.00135 0.00134 2.61302 R9 2.05766 0.00001 0.00000 0.00010 0.00010 2.05776 R10 2.86160 0.00015 0.00000 0.00062 0.00062 2.86222 R11 4.35727 0.00020 0.00000 -0.00670 -0.00670 4.35057 R12 2.07615 0.00000 0.00000 0.00012 0.00012 2.07627 R13 2.07566 0.00003 0.00000 -0.00011 -0.00011 2.07555 R14 2.94491 -0.00032 0.00000 -0.00144 -0.00143 2.94348 R15 2.07635 0.00002 0.00000 -0.00004 -0.00004 2.07631 R16 2.07535 0.00001 0.00000 0.00016 0.00016 2.07551 R17 2.04322 0.00000 0.00000 0.00028 0.00028 2.04350 R18 2.61267 0.00044 0.00000 0.00161 0.00160 2.61427 R19 2.63286 -0.00049 0.00000 -0.00079 -0.00079 2.63207 R20 2.04375 -0.00002 0.00000 -0.00018 -0.00018 2.04357 R21 2.63320 -0.00012 0.00000 -0.00099 -0.00099 2.63221 R22 2.67967 0.00100 0.00000 0.00531 0.00531 2.68498 R23 2.68875 -0.00096 0.00000 -0.00482 -0.00482 2.68393 R24 2.06669 -0.00006 0.00000 -0.00011 -0.00011 2.06659 R25 2.08746 -0.00004 0.00000 -0.00025 -0.00025 2.08721 A1 2.07565 0.00004 0.00000 0.00128 0.00127 2.07693 A2 2.02282 0.00001 0.00000 0.00072 0.00073 2.02355 A3 1.73787 -0.00005 0.00000 -0.00165 -0.00164 1.73623 A4 2.10736 -0.00004 0.00000 -0.00131 -0.00132 2.10604 A5 1.69980 -0.00003 0.00000 -0.00084 -0.00083 1.69897 A6 1.64318 0.00002 0.00000 0.00077 0.00075 1.64393 A7 2.09632 0.00001 0.00000 0.00034 0.00034 2.09666 A8 2.06850 0.00001 0.00000 0.00037 0.00036 2.06887 A9 2.09017 0.00000 0.00000 0.00006 0.00007 2.09024 A10 2.09048 -0.00004 0.00000 -0.00025 -0.00025 2.09023 A11 2.06903 0.00003 0.00000 0.00001 0.00000 2.06903 A12 2.09722 0.00000 0.00000 -0.00054 -0.00054 2.09668 A13 2.07788 0.00001 0.00000 -0.00077 -0.00077 2.07711 A14 2.10505 -0.00005 0.00000 0.00091 0.00090 2.10595 A15 1.69859 -0.00005 0.00000 -0.00014 -0.00014 1.69845 A16 2.02484 0.00002 0.00000 -0.00099 -0.00098 2.02387 A17 1.73340 -0.00001 0.00000 0.00272 0.00273 1.73613 A18 1.64401 0.00008 0.00000 -0.00045 -0.00046 1.64355 A19 1.88713 -0.00002 0.00000 -0.00112 -0.00111 1.88602 A20 1.92165 0.00003 0.00000 0.00105 0.00106 1.92271 A21 1.96844 0.00010 0.00000 0.00079 0.00076 1.96920 A22 1.83778 0.00004 0.00000 0.00052 0.00052 1.83829 A23 1.90681 -0.00010 0.00000 -0.00125 -0.00123 1.90557 A24 1.93671 -0.00005 0.00000 -0.00008 -0.00007 1.93663 A25 1.96929 -0.00001 0.00000 -0.00004 -0.00007 1.96922 A26 1.88528 0.00003 0.00000 0.00062 0.00063 1.88591 A27 1.92313 0.00005 0.00000 -0.00030 -0.00029 1.92285 A28 1.90598 -0.00007 0.00000 -0.00048 -0.00047 1.90551 A29 1.93675 -0.00002 0.00000 -0.00011 -0.00011 1.93664 A30 1.83794 0.00003 0.00000 0.00035 0.00035 1.83829 A31 1.54300 0.00006 0.00000 0.00248 0.00250 1.54550 A32 1.86627 -0.00010 0.00000 0.00173 0.00171 1.86798 A33 1.77826 0.00019 0.00000 0.00683 0.00684 1.78510 A34 2.22285 0.00002 0.00000 -0.00150 -0.00153 2.22132 A35 2.03495 -0.00009 0.00000 -0.00238 -0.00241 2.03254 A36 1.90332 0.00000 0.00000 -0.00168 -0.00169 1.90162 A37 1.87065 -0.00002 0.00000 -0.00187 -0.00189 1.86876 A38 1.54643 -0.00002 0.00000 -0.00042 -0.00041 1.54603 A39 1.78662 0.00002 0.00000 -0.00098 -0.00096 1.78566 A40 2.21992 0.00000 0.00000 0.00067 0.00067 2.22059 A41 1.89945 0.00009 0.00000 0.00211 0.00212 1.90157 A42 2.03348 -0.00009 0.00000 -0.00116 -0.00116 2.03231 A43 1.84904 -0.00054 0.00000 -0.00161 -0.00164 1.84740 A44 1.84466 0.00020 0.00000 0.00306 0.00306 1.84771 A45 1.87164 0.00027 0.00000 0.00107 0.00106 1.87270 A46 1.91445 -0.00020 0.00000 -0.00237 -0.00237 1.91209 A47 1.91782 0.00022 0.00000 0.00008 0.00009 1.91791 A48 1.90923 0.00014 0.00000 0.00334 0.00334 1.91257 A49 1.92029 -0.00051 0.00000 -0.00262 -0.00261 1.91768 A50 1.92950 0.00008 0.00000 0.00051 0.00051 1.93001 D1 0.09849 -0.00002 0.00000 -0.00279 -0.00279 0.09570 D2 2.98670 0.00005 0.00000 0.00063 0.00063 2.98734 D3 2.81093 0.00004 0.00000 -0.00079 -0.00078 2.81015 D4 -0.58404 0.00011 0.00000 0.00263 0.00264 -0.58140 D5 -1.73873 0.00004 0.00000 -0.00071 -0.00071 -1.73944 D6 1.14949 0.00010 0.00000 0.00272 0.00271 1.15219 D7 1.15490 0.00009 0.00000 0.01327 0.01327 1.16817 D8 -0.84427 0.00004 0.00000 0.01271 0.01271 -0.83156 D9 -3.01790 0.00001 0.00000 0.01143 0.01144 -3.00646 D10 -1.56988 0.00002 0.00000 0.01117 0.01117 -1.55870 D11 2.71413 -0.00003 0.00000 0.01062 0.01061 2.72475 D12 0.54051 -0.00006 0.00000 0.00934 0.00934 0.54985 D13 2.94809 0.00005 0.00000 0.01194 0.01194 2.96003 D14 0.94891 0.00000 0.00000 0.01138 0.01138 0.96029 D15 -1.22472 -0.00003 0.00000 0.01010 0.01011 -1.21461 D16 -3.11974 -0.00004 0.00000 0.00810 0.00809 -3.11165 D17 0.91703 -0.00003 0.00000 0.00794 0.00794 0.92497 D18 -1.12248 0.00006 0.00000 0.00931 0.00931 -1.11317 D19 -1.00619 -0.00002 0.00000 0.00879 0.00878 -0.99741 D20 3.03059 -0.00001 0.00000 0.00863 0.00863 3.03922 D21 0.99107 0.00009 0.00000 0.01000 0.01000 1.00107 D22 1.11876 -0.00006 0.00000 0.00747 0.00745 1.12621 D23 -1.12765 -0.00004 0.00000 0.00731 0.00730 -1.12035 D24 3.11603 0.00005 0.00000 0.00868 0.00866 3.12469 D25 -2.88831 -0.00004 0.00000 -0.00413 -0.00412 -2.89244 D26 0.00868 -0.00004 0.00000 -0.00775 -0.00775 0.00094 D27 0.00082 0.00003 0.00000 -0.00068 -0.00068 0.00014 D28 2.89781 0.00002 0.00000 -0.00430 -0.00430 2.89351 D29 -2.98597 -0.00004 0.00000 -0.00102 -0.00102 -2.98699 D30 0.57910 -0.00001 0.00000 0.00148 0.00147 0.58058 D31 -1.15412 -0.00007 0.00000 0.00189 0.00190 -1.15222 D32 -0.08995 -0.00004 0.00000 -0.00461 -0.00461 -0.09456 D33 -2.80806 -0.00002 0.00000 -0.00211 -0.00212 -2.81018 D34 1.74190 -0.00008 0.00000 -0.00171 -0.00170 1.74021 D35 -0.56156 0.00004 0.00000 0.01040 0.01040 -0.55116 D36 1.54705 -0.00003 0.00000 0.01020 0.01020 1.55724 D37 -2.73701 0.00004 0.00000 0.01080 0.01081 -2.72620 D38 2.99125 0.00007 0.00000 0.01279 0.01279 3.00404 D39 -1.18333 0.00000 0.00000 0.01259 0.01259 -1.17074 D40 0.81580 0.00007 0.00000 0.01320 0.01320 0.82900 D41 1.20230 0.00003 0.00000 0.01014 0.01013 1.21243 D42 -2.97227 -0.00004 0.00000 0.00993 0.00993 -2.96235 D43 -0.97314 0.00003 0.00000 0.01054 0.01054 -0.96261 D44 -3.04937 0.00004 0.00000 0.00855 0.00855 -3.04082 D45 0.98649 0.00002 0.00000 0.00888 0.00889 0.99539 D46 -1.00979 -0.00002 0.00000 0.00718 0.00718 -1.00261 D47 -0.93495 0.00004 0.00000 0.00839 0.00839 -0.92656 D48 3.10092 0.00001 0.00000 0.00872 0.00874 3.10965 D49 1.10463 -0.00003 0.00000 0.00702 0.00702 1.11165 D50 1.11125 0.00008 0.00000 0.00773 0.00774 1.11899 D51 -1.13607 0.00005 0.00000 0.00806 0.00808 -1.12798 D52 -3.13235 0.00002 0.00000 0.00636 0.00637 -3.12598 D53 0.01560 0.00001 0.00000 -0.01450 -0.01450 0.00109 D54 -2.08117 0.00003 0.00000 -0.01493 -0.01493 -2.09610 D55 2.18359 0.00005 0.00000 -0.01501 -0.01502 2.16857 D56 2.11472 -0.00001 0.00000 -0.01627 -0.01627 2.09846 D57 0.01796 0.00000 0.00000 -0.01669 -0.01669 0.00126 D58 -2.00047 0.00002 0.00000 -0.01677 -0.01678 -2.01725 D59 -2.14976 -0.00006 0.00000 -0.01641 -0.01641 -2.16617 D60 2.03666 -0.00004 0.00000 -0.01684 -0.01684 2.01982 D61 0.01823 -0.00002 0.00000 -0.01692 -0.01692 0.00131 D62 0.01127 -0.00004 0.00000 -0.01017 -0.01017 0.00110 D63 1.78608 -0.00008 0.00000 -0.01198 -0.01199 1.77409 D64 -1.90886 -0.00009 0.00000 -0.00912 -0.00913 -1.91798 D65 -1.75664 -0.00005 0.00000 -0.01425 -0.01424 -1.77088 D66 0.01817 -0.00009 0.00000 -0.01606 -0.01606 0.00211 D67 2.60642 -0.00010 0.00000 -0.01320 -0.01319 2.59323 D68 1.92145 0.00012 0.00000 -0.00227 -0.00227 1.91919 D69 -2.58692 0.00009 0.00000 -0.00408 -0.00409 -2.59101 D70 0.00133 0.00007 0.00000 -0.00121 -0.00122 0.00011 D71 2.15785 -0.00005 0.00000 0.00102 0.00100 2.15885 D72 -2.48085 0.00010 0.00000 0.00680 0.00678 -2.47406 D73 0.18912 -0.00003 0.00000 -0.00345 -0.00345 0.18567 D74 -2.16817 0.00007 0.00000 0.00812 0.00813 -2.16004 D75 -0.19211 0.00009 0.00000 0.00637 0.00637 -0.18574 D76 2.46264 0.00010 0.00000 0.00941 0.00940 2.47204 D77 0.30763 -0.00007 0.00000 -0.00856 -0.00855 0.29907 D78 2.37935 0.00014 0.00000 -0.00525 -0.00525 2.37410 D79 -1.77923 0.00026 0.00000 -0.00610 -0.00609 -1.78532 D80 -0.30621 0.00002 0.00000 0.00717 0.00717 -0.29904 D81 -2.38130 0.00003 0.00000 0.00755 0.00755 -2.37376 D82 1.77907 0.00016 0.00000 0.00644 0.00643 1.78551 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.031608 0.001800 NO RMS Displacement 0.007528 0.001200 NO Predicted change in Energy=-1.671545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107892 -1.365821 0.358701 2 1 0 -0.971133 -2.444875 0.306667 3 6 0 -0.785239 -0.704871 1.529706 4 1 0 -0.318640 -1.244385 2.350037 5 6 0 -0.784494 0.706569 1.529104 6 1 0 -0.317202 1.246287 2.348922 7 6 0 -1.107499 1.367028 0.358009 8 1 0 -0.969363 2.445838 0.304808 9 6 0 -2.115513 -0.778287 -0.607590 10 1 0 -3.112837 -1.139557 -0.321216 11 1 0 -1.943810 -1.170990 -1.618846 12 6 0 -2.115870 0.779333 -0.607334 13 1 0 -3.113036 1.139986 -0.319569 14 1 0 -1.945674 1.172450 -1.618660 15 6 0 0.716598 0.690304 -0.872825 16 1 0 0.387536 1.344130 -1.668811 17 6 0 0.716047 -0.693108 -0.870762 18 1 0 0.387950 -1.348442 -1.665962 19 8 0 1.780583 -1.144756 -0.094255 20 8 0 1.781501 1.143464 -0.097836 21 6 0 2.578880 -0.000199 0.173079 22 1 0 2.876031 0.001106 1.225525 23 1 0 3.468479 -0.001338 -0.481547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088930 0.000000 3 C 1.382827 2.134946 0.000000 4 H 2.145479 2.458105 1.087076 0.000000 5 C 2.401921 3.385377 1.411440 2.167296 0.000000 6 H 3.377762 4.268853 2.167300 2.490673 1.087087 7 C 2.732849 3.814686 2.401976 3.377862 1.382751 8 H 3.814555 4.890713 3.385445 4.268975 2.134979 9 C 1.514667 2.218780 2.518542 3.491927 2.922648 10 H 2.129152 2.585534 3.005424 3.867055 3.500435 11 H 2.155786 2.505292 3.387172 4.289359 3.844325 12 C 2.559478 3.541375 2.922392 4.008929 2.518377 13 H 3.280201 4.222694 3.498850 4.540999 3.004588 14 H 3.324854 4.212084 3.844887 4.923301 3.387301 15 C 3.012153 3.750864 3.158193 3.898920 2.832456 16 H 3.700127 4.483866 3.975464 4.832208 3.465083 17 C 2.300190 2.702148 2.831297 3.427540 3.157543 18 H 2.517361 2.634490 3.464513 4.079013 3.975694 19 O 2.932119 3.069689 3.068255 3.223543 3.555603 20 O 3.854027 4.540571 3.557159 4.013041 3.069550 21 C 3.935945 4.312410 3.695172 3.831810 3.694673 22 H 4.300176 4.650569 3.741099 3.608559 3.740225 23 H 4.848814 5.128578 4.757543 4.889306 4.757271 6 7 8 9 10 6 H 0.000000 7 C 2.145433 0.000000 8 H 2.458178 1.088918 0.000000 9 C 4.009213 2.559464 3.541344 0.000000 10 H 4.542847 3.281112 4.223913 1.098717 0.000000 11 H 4.922628 3.323990 4.210871 1.098333 1.746841 12 C 3.491805 1.514623 2.218945 1.557620 2.181272 13 H 3.866372 2.129046 2.586587 2.181234 2.279544 14 H 4.289415 2.155834 2.504881 2.203743 2.896724 15 C 3.428924 2.302225 2.703920 3.201245 4.279864 16 H 4.080247 2.518662 2.636305 3.449073 4.498591 17 C 3.898105 3.013198 3.751740 2.845039 3.893799 18 H 4.832097 3.702244 4.485844 2.777149 3.755993 19 O 4.010848 3.854169 4.540244 3.946819 4.898683 20 O 3.225175 2.933274 3.070106 4.374894 5.405240 21 C 3.830837 3.936102 4.311667 4.822054 5.825642 22 H 3.606832 4.299632 4.648816 5.374317 6.289679 23 H 4.888713 4.849418 5.128495 5.639194 6.680941 11 12 13 14 15 11 H 0.000000 12 C 2.203751 0.000000 13 H 2.897554 1.098735 0.000000 14 H 2.343441 1.098312 1.746833 0.000000 15 C 3.331476 2.846276 3.895434 2.806498 0.000000 16 H 3.429796 2.777187 3.757144 2.340056 1.081371 17 C 2.804076 3.202691 4.280879 3.335329 1.383414 18 H 2.338978 3.452135 4.501328 3.435541 2.212140 19 O 4.024447 4.375810 5.405397 4.645239 2.259575 20 O 4.641994 3.947363 4.899558 4.025616 1.392832 21 C 5.003647 4.822592 5.825859 5.005700 2.244728 22 H 5.717965 5.374391 6.289140 5.719290 3.088886 23 H 5.652823 5.640055 6.681706 5.655428 2.864318 16 17 18 19 20 16 H 0.000000 17 C 2.212496 0.000000 18 H 2.692573 1.081413 0.000000 19 O 3.257968 1.392905 2.109781 0.000000 20 O 2.109827 2.259558 3.257391 2.288223 0.000000 21 C 3.162558 2.244967 3.162279 1.420830 1.420272 22 H 4.046419 3.088994 4.046297 2.062723 2.062586 23 H 3.565402 2.864597 3.564714 2.075185 2.074536 21 22 23 21 C 0.000000 22 H 1.093591 0.000000 23 H 1.104501 1.806958 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102664 1.366435 0.286173 2 1 0 0.964039 2.445395 0.237212 3 6 0 0.814291 0.706365 1.466579 4 1 0 0.371419 1.246408 2.299616 5 6 0 0.814076 -0.705075 1.467185 6 1 0 0.370915 -1.244265 2.300637 7 6 0 1.103312 -1.366413 0.287789 8 1 0 0.964112 -2.445318 0.239513 9 6 0 2.082128 0.778446 -0.708380 10 1 0 3.087181 1.140322 -0.451292 11 1 0 1.881079 1.170225 -1.714573 12 6 0 2.083095 -0.779173 -0.706826 13 1 0 3.088312 -1.139219 -0.447736 14 1 0 1.883857 -1.173213 -1.712472 15 6 0 -0.755904 -0.691400 -0.890309 16 1 0 -0.449761 -1.345783 -1.694936 17 6 0 -0.755829 0.692014 -0.889426 18 1 0 -0.451137 1.346790 -1.694338 19 8 0 -1.797623 1.143935 -0.082816 20 8 0 -1.797757 -1.144286 -0.084446 21 6 0 -2.587406 -0.000683 0.208470 22 1 0 -2.853974 -0.001200 1.269076 23 1 0 -3.495577 -0.000425 -0.420138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531699 0.9988739 0.9273119 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 649.1142719481 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001881 -0.000105 -0.000172 Ang= -0.22 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=164757679. 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) = -500.490586299 A.U. after 11 cycles NFock= 11 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 -0.000021565 0.000009532 0.000023388 2 1 0.000006234 0.000000320 0.000001313 3 6 0.000014644 -0.000010383 -0.000022166 4 1 -0.000001866 -0.000000822 0.000000706 5 6 -0.000001201 0.000019141 -0.000013471 6 1 -0.000000735 -0.000000986 -0.000000506 7 6 0.000023323 -0.000028453 -0.000004434 8 1 -0.000010780 0.000001055 0.000006804 9 6 0.000007383 -0.000018250 0.000000842 10 1 0.000003944 -0.000006728 -0.000004170 11 1 -0.000004401 -0.000006142 0.000003557 12 6 -0.000005370 0.000021673 0.000008697 13 1 0.000004938 0.000009537 -0.000007178 14 1 0.000001783 0.000004402 0.000000428 15 6 0.000037176 -0.000048758 0.000047261 16 1 0.000019209 -0.000008056 -0.000010826 17 6 0.000059339 0.000018302 -0.000029251 18 1 -0.000018352 0.000000449 0.000003186 19 8 0.000028621 0.000125300 0.000027031 20 8 -0.000135668 0.000135965 0.000029096 21 6 -0.000015905 -0.000194747 -0.000075367 22 1 -0.000010405 0.000012603 0.000001125 23 1 0.000019656 -0.000034955 0.000013934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194747 RMS 0.000041331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134624 RMS 0.000018807 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 --- -0.03857 0.00046 0.00298 0.00446 0.00557 Eigenvalues --- 0.01343 0.01466 0.01499 0.01626 0.02314 Eigenvalues --- 0.02428 0.02546 0.02855 0.03163 0.03548 Eigenvalues --- 0.03649 0.04084 0.04360 0.04702 0.05148 Eigenvalues --- 0.05203 0.05468 0.06804 0.07233 0.07472 Eigenvalues --- 0.07513 0.07959 0.08547 0.09102 0.09614 Eigenvalues --- 0.10125 0.10398 0.10671 0.11206 0.11814 Eigenvalues --- 0.11870 0.12674 0.14571 0.18645 0.18976 Eigenvalues --- 0.23983 0.25489 0.25840 0.25894 0.28667 Eigenvalues --- 0.29431 0.29892 0.30416 0.31518 0.31914 Eigenvalues --- 0.31941 0.32786 0.34005 0.35270 0.35272 Eigenvalues --- 0.35973 0.36065 0.37765 0.38794 0.39210 Eigenvalues --- 0.41544 0.41595 0.43862 Eigenvectors required to have negative eigenvalues: R11 R4 D67 D69 D72 1 -0.56914 -0.56177 -0.17427 0.16596 0.15635 D76 R18 D30 D65 D4 1 -0.14948 0.12187 0.11804 -0.11709 -0.11409 RFO step: Lambda0=8.899589295D-10 Lambda=-6.08697861D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163460 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R2 2.61316 -0.00002 0.00000 -0.00011 -0.00011 2.61305 R3 2.86231 -0.00001 0.00000 -0.00007 -0.00007 2.86224 R4 4.34673 0.00000 0.00000 0.00099 0.00099 4.34772 R5 2.05428 0.00000 0.00000 0.00001 0.00001 2.05428 R6 2.66723 0.00000 0.00000 0.00001 0.00001 2.66725 R7 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05428 R8 2.61302 -0.00002 0.00000 -0.00001 -0.00001 2.61302 R9 2.05776 0.00000 0.00000 0.00002 0.00002 2.05778 R10 2.86222 -0.00001 0.00000 0.00002 0.00002 2.86224 R11 4.35057 -0.00001 0.00000 -0.00127 -0.00127 4.34931 R12 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R13 2.07555 0.00000 0.00000 -0.00005 -0.00005 2.07550 R14 2.94348 0.00002 0.00000 0.00006 0.00006 2.94354 R15 2.07631 0.00000 0.00000 -0.00003 -0.00003 2.07628 R16 2.07551 0.00000 0.00000 0.00004 0.00004 2.07555 R17 2.04350 0.00000 0.00000 0.00004 0.00004 2.04354 R18 2.61427 -0.00003 0.00000 -0.00011 -0.00011 2.61417 R19 2.63207 -0.00004 0.00000 0.00003 0.00003 2.63210 R20 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04355 R21 2.63221 -0.00005 0.00000 -0.00011 -0.00011 2.63210 R22 2.68498 -0.00013 0.00000 -0.00083 -0.00083 2.68415 R23 2.68393 0.00012 0.00000 0.00077 0.00077 2.68470 R24 2.06659 0.00000 0.00000 -0.00002 -0.00002 2.06657 R25 2.08721 0.00001 0.00000 0.00003 0.00003 2.08724 A1 2.07693 0.00000 0.00000 0.00004 0.00004 2.07697 A2 2.02355 0.00000 0.00000 0.00026 0.00026 2.02381 A3 1.73623 0.00000 0.00000 -0.00034 -0.00034 1.73589 A4 2.10604 0.00001 0.00000 -0.00027 -0.00027 2.10577 A5 1.69897 -0.00001 0.00000 -0.00017 -0.00017 1.69881 A6 1.64393 0.00001 0.00000 0.00044 0.00044 1.64437 A7 2.09666 0.00000 0.00000 0.00010 0.00010 2.09676 A8 2.06887 0.00000 0.00000 0.00001 0.00001 2.06888 A9 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A10 2.09023 0.00000 0.00000 0.00003 0.00003 2.09025 A11 2.06903 0.00000 0.00000 -0.00004 -0.00004 2.06899 A12 2.09668 0.00000 0.00000 -0.00005 -0.00005 2.09663 A13 2.07711 0.00000 0.00000 -0.00015 -0.00015 2.07696 A14 2.10595 0.00001 0.00000 0.00034 0.00034 2.10629 A15 1.69845 -0.00001 0.00000 -0.00011 -0.00011 1.69835 A16 2.02387 -0.00001 0.00000 -0.00026 -0.00026 2.02361 A17 1.73613 0.00000 0.00000 0.00040 0.00040 1.73653 A18 1.64355 0.00001 0.00000 -0.00011 -0.00011 1.64345 A19 1.88602 0.00000 0.00000 -0.00022 -0.00022 1.88580 A20 1.92271 0.00000 0.00000 0.00018 0.00018 1.92288 A21 1.96920 -0.00001 0.00000 -0.00001 -0.00001 1.96918 A22 1.83829 0.00000 0.00000 0.00002 0.00002 1.83832 A23 1.90557 0.00001 0.00000 -0.00002 -0.00001 1.90556 A24 1.93663 0.00000 0.00000 0.00003 0.00003 1.93667 A25 1.96922 -0.00001 0.00000 -0.00005 -0.00005 1.96917 A26 1.88591 0.00000 0.00000 0.00020 0.00020 1.88611 A27 1.92285 0.00000 0.00000 -0.00020 -0.00020 1.92264 A28 1.90551 0.00001 0.00000 0.00012 0.00012 1.90563 A29 1.93664 0.00000 0.00000 0.00004 0.00004 1.93669 A30 1.83829 0.00000 0.00000 -0.00010 -0.00010 1.83818 A31 1.54550 0.00001 0.00000 0.00008 0.00008 1.54558 A32 1.86798 0.00000 0.00000 0.00020 0.00020 1.86818 A33 1.78510 -0.00003 0.00000 0.00028 0.00028 1.78538 A34 2.22132 -0.00001 0.00000 -0.00031 -0.00032 2.22100 A35 2.03254 0.00000 0.00000 0.00001 0.00001 2.03255 A36 1.90162 0.00002 0.00000 0.00001 0.00001 1.90164 A37 1.86876 0.00000 0.00000 -0.00019 -0.00019 1.86857 A38 1.54603 0.00000 0.00000 0.00013 0.00013 1.54616 A39 1.78566 -0.00002 0.00000 -0.00094 -0.00094 1.78472 A40 2.22059 0.00000 0.00000 0.00027 0.00027 2.22086 A41 1.90157 0.00000 0.00000 0.00000 0.00000 1.90157 A42 2.03231 0.00000 0.00000 0.00022 0.00022 2.03254 A43 1.84740 0.00002 0.00000 0.00007 0.00007 1.84747 A44 1.84771 -0.00006 0.00000 -0.00046 -0.00047 1.84725 A45 1.87270 0.00001 0.00000 -0.00003 -0.00003 1.87267 A46 1.91209 0.00000 0.00000 0.00022 0.00022 1.91231 A47 1.91791 -0.00002 0.00000 0.00001 0.00001 1.91792 A48 1.91257 -0.00003 0.00000 -0.00053 -0.00053 1.91204 A49 1.91768 0.00005 0.00000 0.00039 0.00039 1.91807 A50 1.93001 -0.00001 0.00000 -0.00007 -0.00007 1.92995 D1 0.09570 -0.00001 0.00000 -0.00059 -0.00059 0.09511 D2 2.98734 0.00000 0.00000 -0.00008 -0.00008 2.98726 D3 2.81015 0.00000 0.00000 -0.00045 -0.00045 2.80969 D4 -0.58140 0.00000 0.00000 0.00006 0.00006 -0.58134 D5 -1.73944 0.00000 0.00000 -0.00010 -0.00010 -1.73954 D6 1.15219 0.00001 0.00000 0.00041 0.00041 1.15260 D7 1.16817 0.00000 0.00000 0.00280 0.00280 1.17097 D8 -0.83156 0.00000 0.00000 0.00279 0.00279 -0.82877 D9 -3.00646 0.00000 0.00000 0.00262 0.00262 -3.00384 D10 -1.55870 -0.00001 0.00000 0.00271 0.00271 -1.55599 D11 2.72475 0.00000 0.00000 0.00271 0.00271 2.72745 D12 0.54985 0.00000 0.00000 0.00254 0.00254 0.55239 D13 2.96003 0.00000 0.00000 0.00269 0.00269 2.96271 D14 0.96029 0.00001 0.00000 0.00268 0.00268 0.96297 D15 -1.21461 0.00001 0.00000 0.00251 0.00251 -1.21209 D16 -3.11165 0.00001 0.00000 0.00187 0.00187 -3.10978 D17 0.92497 0.00000 0.00000 0.00157 0.00157 0.92655 D18 -1.11317 0.00000 0.00000 0.00139 0.00139 -1.11178 D19 -0.99741 0.00000 0.00000 0.00178 0.00178 -0.99563 D20 3.03922 0.00000 0.00000 0.00149 0.00149 3.04070 D21 1.00107 0.00000 0.00000 0.00131 0.00131 1.00238 D22 1.12621 0.00001 0.00000 0.00156 0.00156 1.12777 D23 -1.12035 0.00000 0.00000 0.00127 0.00127 -1.11908 D24 3.12469 0.00000 0.00000 0.00109 0.00109 3.12578 D25 -2.89244 0.00000 0.00000 -0.00108 -0.00108 -2.89352 D26 0.00094 0.00000 0.00000 -0.00136 -0.00136 -0.00043 D27 0.00014 0.00000 0.00000 -0.00056 -0.00056 -0.00042 D28 2.89351 0.00000 0.00000 -0.00084 -0.00084 2.89267 D29 -2.98699 0.00000 0.00000 -0.00012 -0.00012 -2.98711 D30 0.58058 0.00000 0.00000 0.00013 0.00013 0.58070 D31 -1.15222 -0.00001 0.00000 0.00024 0.00024 -1.15198 D32 -0.09456 0.00000 0.00000 -0.00039 -0.00039 -0.09495 D33 -2.81018 0.00000 0.00000 -0.00014 -0.00014 -2.81032 D34 1.74021 -0.00001 0.00000 -0.00003 -0.00003 1.74018 D35 -0.55116 0.00000 0.00000 0.00248 0.00248 -0.54869 D36 1.55724 0.00001 0.00000 0.00273 0.00273 1.55998 D37 -2.72620 0.00000 0.00000 0.00261 0.00261 -2.72359 D38 3.00404 0.00000 0.00000 0.00270 0.00270 3.00674 D39 -1.17074 0.00001 0.00000 0.00296 0.00296 -1.16778 D40 0.82900 0.00000 0.00000 0.00284 0.00284 0.83184 D41 1.21243 0.00000 0.00000 0.00235 0.00235 1.21478 D42 -2.96235 0.00000 0.00000 0.00261 0.00261 -2.95974 D43 -0.96261 -0.00001 0.00000 0.00249 0.00249 -0.96012 D44 -3.04082 0.00000 0.00000 0.00167 0.00167 -3.03915 D45 0.99539 0.00001 0.00000 0.00193 0.00193 0.99732 D46 -1.00261 0.00000 0.00000 0.00172 0.00172 -1.00089 D47 -0.92656 0.00000 0.00000 0.00158 0.00158 -0.92497 D48 3.10965 0.00001 0.00000 0.00185 0.00185 3.11150 D49 1.11165 -0.00001 0.00000 0.00163 0.00163 1.11329 D50 1.11899 -0.00001 0.00000 0.00136 0.00136 1.12036 D51 -1.12798 0.00000 0.00000 0.00163 0.00163 -1.12636 D52 -3.12598 -0.00001 0.00000 0.00141 0.00141 -3.12457 D53 0.00109 0.00000 0.00000 -0.00352 -0.00352 -0.00242 D54 -2.09610 0.00000 0.00000 -0.00382 -0.00382 -2.09991 D55 2.16857 0.00000 0.00000 -0.00379 -0.00379 2.16478 D56 2.09846 0.00000 0.00000 -0.00381 -0.00381 2.09465 D57 0.00126 0.00000 0.00000 -0.00411 -0.00411 -0.00284 D58 -2.01725 0.00000 0.00000 -0.00408 -0.00408 -2.02133 D59 -2.16617 0.00000 0.00000 -0.00377 -0.00377 -2.16994 D60 2.01982 0.00000 0.00000 -0.00407 -0.00407 2.01576 D61 0.00131 0.00000 0.00000 -0.00404 -0.00404 -0.00273 D62 0.00110 0.00000 0.00000 -0.00209 -0.00209 -0.00100 D63 1.77409 0.00000 0.00000 -0.00195 -0.00195 1.77214 D64 -1.91798 0.00002 0.00000 -0.00093 -0.00093 -1.91891 D65 -1.77088 -0.00002 0.00000 -0.00222 -0.00222 -1.77310 D66 0.00211 -0.00001 0.00000 -0.00208 -0.00208 0.00004 D67 2.59323 0.00001 0.00000 -0.00106 -0.00106 2.59217 D68 1.91919 -0.00003 0.00000 -0.00167 -0.00167 1.91752 D69 -2.59101 -0.00002 0.00000 -0.00152 -0.00152 -2.59253 D70 0.00011 0.00000 0.00000 -0.00050 -0.00050 -0.00040 D71 2.15885 0.00000 0.00000 0.00137 0.00137 2.16022 D72 -2.47406 0.00000 0.00000 0.00161 0.00161 -2.47245 D73 0.18567 0.00000 0.00000 0.00101 0.00101 0.18667 D74 -2.16004 -0.00001 0.00000 0.00029 0.00029 -2.15975 D75 -0.18574 -0.00002 0.00000 -0.00035 -0.00035 -0.18609 D76 2.47204 0.00000 0.00000 0.00057 0.00057 2.47261 D77 0.29907 0.00002 0.00000 0.00098 0.00098 0.30005 D78 2.37410 -0.00001 0.00000 0.00046 0.00046 2.37456 D79 -1.78532 -0.00003 0.00000 0.00053 0.00053 -1.78480 D80 -0.29904 -0.00002 0.00000 -0.00123 -0.00123 -0.30027 D81 -2.37376 0.00000 0.00000 -0.00119 -0.00119 -2.37494 D82 1.78551 0.00000 0.00000 -0.00101 -0.00101 1.78449 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007154 0.001800 NO RMS Displacement 0.001635 0.001200 NO Predicted change in Energy=-3.039329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107358 -1.365899 0.358778 2 1 0 -0.969567 -2.444804 0.306522 3 6 0 -0.784442 -0.704726 1.529513 4 1 0 -0.317132 -1.243856 2.349697 5 6 0 -0.785029 0.706720 1.528988 6 1 0 -0.318514 1.246857 2.348963 7 6 0 -1.107969 1.366886 0.357713 8 1 0 -0.970885 2.445855 0.304802 9 6 0 -2.116250 -0.778930 -0.606473 10 1 0 -3.113279 -1.138914 -0.317430 11 1 0 -1.947024 -1.173269 -1.617483 12 6 0 -2.115269 0.778720 -0.608474 13 1 0 -3.112631 1.140763 -0.323203 14 1 0 -1.942785 1.170277 -1.620043 15 6 0 0.716775 0.691548 -0.871669 16 1 0 0.388728 1.346396 -1.667262 17 6 0 0.716019 -0.691809 -0.871749 18 1 0 0.387245 -1.346083 -1.667525 19 8 0 1.780286 -1.144804 -0.095760 20 8 0 1.781205 1.143371 -0.095220 21 6 0 2.578774 -0.001282 0.173085 22 1 0 2.876326 -0.001526 1.225409 23 1 0 3.468180 -0.001625 -0.481836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088923 0.000000 3 C 1.382768 2.134912 0.000000 4 H 2.145486 2.458152 1.087079 0.000000 5 C 2.401883 3.385349 1.411447 2.167311 0.000000 6 H 3.377812 4.268935 2.167318 2.490714 1.087081 7 C 2.732786 3.814546 2.401950 3.377780 1.382748 8 H 3.814579 4.890660 3.385387 4.268835 2.134892 9 C 1.514630 2.218914 2.518264 3.491693 2.922242 10 H 2.128966 2.586535 3.003864 3.865620 3.498053 11 H 2.155865 2.504800 3.387435 4.289528 3.845110 12 C 2.559464 3.541322 2.922791 4.009350 2.518624 13 H 3.281702 4.224401 3.501264 4.543744 3.006116 14 H 3.323531 4.210418 3.844099 4.922359 3.386986 15 C 3.012400 3.750812 3.157358 3.897685 2.831748 16 H 3.701305 4.484863 3.975274 4.831522 3.464520 17 C 2.300717 2.702317 2.831538 3.427808 3.157936 18 H 2.517962 2.635335 3.464858 4.079788 3.975666 19 O 2.931549 3.068147 3.068063 3.223234 3.556513 20 O 3.853096 4.539069 3.554963 4.009924 3.068268 21 C 3.935002 4.310376 3.694043 3.829870 3.695255 22 H 4.299106 4.648103 3.740079 3.606326 3.741563 23 H 4.848033 5.126816 4.756540 4.887669 4.757620 6 7 8 9 10 6 H 0.000000 7 C 2.145396 0.000000 8 H 2.458003 1.088929 0.000000 9 C 4.008774 2.559456 3.541401 0.000000 10 H 4.540074 3.279653 4.222274 1.098727 0.000000 11 H 4.923592 3.325328 4.212610 1.098309 1.746846 12 C 3.491979 1.514632 2.218790 1.557652 2.181296 13 H 3.867663 2.129189 2.585485 2.181338 2.279684 14 H 4.289188 2.155712 2.505337 2.203821 2.898141 15 C 3.428216 2.301555 2.703678 3.202916 4.281015 16 H 4.079236 2.518144 2.635601 3.452130 4.501429 17 C 3.898932 3.012762 3.751646 2.845999 3.894958 18 H 4.832558 3.701008 4.484795 2.777586 3.757572 19 O 4.012690 3.854380 4.541170 3.946858 4.898587 20 O 3.223905 2.932991 3.070909 4.375703 5.405014 21 C 3.832307 3.936756 4.313457 4.822417 5.825314 22 H 3.609410 4.301170 4.651691 5.374567 6.288830 23 H 4.889907 4.849620 5.129742 5.639645 6.681023 11 12 13 14 15 11 H 0.000000 12 C 2.203785 0.000000 13 H 2.896298 1.098719 0.000000 14 H 2.343551 1.098335 1.746770 0.000000 15 C 3.336107 2.845584 3.894478 2.804016 0.000000 16 H 3.436121 2.777281 3.756101 2.338632 1.081393 17 C 2.807084 3.201244 4.279927 3.331148 1.383357 18 H 2.341193 3.449486 4.498970 3.429776 2.212220 19 O 4.026076 4.374720 5.405199 4.641583 2.259486 20 O 4.645836 3.947013 4.899144 4.024166 1.392848 21 C 5.006250 4.822166 5.826033 5.003235 2.244675 22 H 5.720116 5.374750 6.290519 5.717828 3.088972 23 H 5.655695 5.639139 6.681114 5.652204 2.864034 16 17 18 19 20 16 H 0.000000 17 C 2.212293 0.000000 18 H 2.692479 1.081400 0.000000 19 O 3.257627 1.392849 2.109862 0.000000 20 O 2.109865 2.259536 3.257705 2.288175 0.000000 21 C 3.162186 2.244630 3.162141 1.420389 1.420680 22 H 4.046306 3.088931 4.046285 2.062493 2.062557 23 H 3.564467 2.864049 3.564489 2.074825 2.075180 21 22 23 21 C 0.000000 22 H 1.093583 0.000000 23 H 1.104520 1.806925 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102030 1.366275 0.287604 2 1 0 0.962354 2.445127 0.239424 3 6 0 0.813233 0.704891 1.467101 4 1 0 0.369520 1.243774 2.300446 5 6 0 0.814378 -0.706556 1.466447 6 1 0 0.371891 -1.246938 2.299476 7 6 0 1.103719 -1.366510 0.286306 8 1 0 0.965606 -2.445531 0.237278 9 6 0 2.082942 0.779783 -0.706349 10 1 0 3.087736 1.140154 -0.446112 11 1 0 1.884509 1.174120 -1.712035 12 6 0 2.082536 -0.777868 -0.708445 13 1 0 3.087847 -1.139523 -0.452045 14 1 0 1.881149 -1.169427 -1.714658 15 6 0 -0.755949 -0.691833 -0.889960 16 1 0 -0.450685 -1.346494 -1.694723 17 6 0 -0.755756 0.691524 -0.889952 18 1 0 -0.450303 1.345986 -1.694815 19 8 0 -1.797417 1.144032 -0.083598 20 8 0 -1.797392 -1.144142 -0.083214 21 6 0 -2.587367 0.000166 0.208041 22 1 0 -2.854489 0.000218 1.268498 23 1 0 -3.495266 0.000191 -0.420993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533331 0.9989894 0.9273877 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 649.1350029150 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000345 0.000044 -0.000031 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586464 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 0.000000070 -0.000006129 0.000006490 2 1 -0.000010041 -0.000001724 0.000001429 3 6 0.000003540 0.000002362 0.000008116 4 1 0.000001560 0.000000468 -0.000001518 5 6 -0.000004056 -0.000002578 0.000005709 6 1 0.000005582 -0.000001615 -0.000003150 7 6 -0.000013220 0.000004396 0.000001335 8 1 0.000004669 -0.000000104 -0.000001657 9 6 -0.000002703 -0.000002746 0.000001119 10 1 0.000001519 -0.000005029 -0.000007060 11 1 0.000007181 0.000001616 -0.000000990 12 6 0.000010048 0.000006495 -0.000008909 13 1 0.000000379 0.000000379 0.000002150 14 1 -0.000003777 0.000001213 -0.000000621 15 6 0.000032896 0.000036463 -0.000004941 16 1 -0.000003504 -0.000002078 -0.000000737 17 6 -0.000005213 0.000003915 -0.000009840 18 1 0.000005512 0.000001586 -0.000004160 19 8 -0.000031299 -0.000066764 0.000014450 20 8 0.000003247 -0.000071612 -0.000008351 21 6 0.000001447 0.000083232 0.000015201 22 1 0.000002014 -0.000004895 0.000001623 23 1 -0.000005852 0.000023148 -0.000005685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083232 RMS 0.000017968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060138 RMS 0.000008791 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 --- -0.03794 0.00052 0.00204 0.00406 0.00558 Eigenvalues --- 0.01343 0.01474 0.01498 0.01627 0.02329 Eigenvalues --- 0.02419 0.02546 0.02826 0.03159 0.03542 Eigenvalues --- 0.03645 0.04084 0.04359 0.04701 0.05120 Eigenvalues --- 0.05204 0.05468 0.06508 0.07232 0.07460 Eigenvalues --- 0.07513 0.07963 0.08546 0.09071 0.09608 Eigenvalues --- 0.10226 0.10430 0.10672 0.11263 0.11814 Eigenvalues --- 0.11871 0.12676 0.14571 0.18653 0.18956 Eigenvalues --- 0.24148 0.25477 0.25823 0.25894 0.28664 Eigenvalues --- 0.29451 0.29893 0.30416 0.31518 0.31902 Eigenvalues --- 0.31925 0.32787 0.34006 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37796 0.38794 0.39223 Eigenvalues --- 0.41544 0.41581 0.43861 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 -0.56920 -0.55999 0.17351 -0.17255 -0.15122 D72 R18 D63 D4 D30 1 0.14926 0.12160 0.11688 -0.11559 0.11448 RFO step: Lambda0=1.208266119D-09 Lambda=-1.75287547D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082912 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R2 2.61305 0.00001 0.00000 0.00001 0.00001 2.61306 R3 2.86224 0.00000 0.00000 0.00001 0.00001 2.86225 R4 4.34772 0.00000 0.00000 0.00024 0.00024 4.34797 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66723 R7 2.05428 0.00000 0.00000 -0.00001 -0.00001 2.05428 R8 2.61302 0.00001 0.00000 0.00004 0.00004 2.61305 R9 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R11 4.34931 0.00000 0.00000 -0.00065 -0.00065 4.34866 R12 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R13 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 R14 2.94354 0.00001 0.00000 0.00000 0.00000 2.94354 R15 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R16 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R17 2.04354 0.00000 0.00000 0.00002 0.00002 2.04355 R18 2.61417 0.00001 0.00000 0.00009 0.00009 2.61425 R19 2.63210 -0.00003 0.00000 0.00001 0.00001 2.63211 R20 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R21 2.63210 0.00001 0.00000 0.00008 0.00008 2.63218 R22 2.68415 0.00006 0.00000 0.00029 0.00029 2.68444 R23 2.68470 -0.00006 0.00000 -0.00034 -0.00034 2.68436 R24 2.06657 0.00000 0.00000 -0.00003 -0.00003 2.06655 R25 2.08724 0.00000 0.00000 0.00002 0.00002 2.08726 A1 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07696 A2 2.02381 0.00000 0.00000 -0.00011 -0.00011 2.02369 A3 1.73589 0.00000 0.00000 0.00028 0.00028 1.73617 A4 2.10577 0.00000 0.00000 0.00024 0.00024 2.10601 A5 1.69881 0.00000 0.00000 -0.00024 -0.00024 1.69856 A6 1.64437 0.00000 0.00000 -0.00032 -0.00032 1.64405 A7 2.09676 0.00000 0.00000 -0.00006 -0.00006 2.09669 A8 2.06888 0.00000 0.00000 0.00004 0.00004 2.06892 A9 2.09025 0.00000 0.00000 0.00001 0.00001 2.09025 A10 2.09025 0.00000 0.00000 -0.00002 -0.00002 2.09024 A11 2.06899 0.00000 0.00000 -0.00004 -0.00004 2.06895 A12 2.09663 0.00000 0.00000 0.00003 0.00003 2.09666 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07694 A14 2.10629 0.00000 0.00000 -0.00017 -0.00017 2.10612 A15 1.69835 0.00000 0.00000 0.00004 0.00004 1.69838 A16 2.02361 0.00000 0.00000 0.00007 0.00007 2.02368 A17 1.73653 0.00000 0.00000 -0.00018 -0.00018 1.73635 A18 1.64345 0.00000 0.00000 0.00041 0.00041 1.64386 A19 1.88580 0.00000 0.00000 0.00014 0.00014 1.88595 A20 1.92288 0.00000 0.00000 -0.00014 -0.00014 1.92275 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A22 1.83832 0.00000 0.00000 -0.00006 -0.00006 1.83826 A23 1.90556 0.00000 0.00000 0.00007 0.00007 1.90563 A24 1.93667 0.00000 0.00000 -0.00002 -0.00002 1.93665 A25 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A26 1.88611 0.00000 0.00000 -0.00012 -0.00012 1.88598 A27 1.92264 0.00000 0.00000 0.00009 0.00009 1.92273 A28 1.90563 0.00000 0.00000 -0.00002 -0.00002 1.90561 A29 1.93669 0.00000 0.00000 0.00000 0.00000 1.93668 A30 1.83818 0.00000 0.00000 0.00005 0.00005 1.83824 A31 1.54558 0.00000 0.00000 0.00040 0.00040 1.54598 A32 1.86818 0.00000 0.00000 0.00013 0.00013 1.86832 A33 1.78538 -0.00001 0.00000 -0.00049 -0.00049 1.78489 A34 2.22100 0.00000 0.00000 -0.00008 -0.00008 2.22092 A35 2.03255 0.00000 0.00000 0.00013 0.00013 2.03268 A36 1.90164 0.00000 0.00000 -0.00010 -0.00010 1.90153 A37 1.86857 0.00000 0.00000 -0.00012 -0.00012 1.86845 A38 1.54616 0.00001 0.00000 -0.00007 -0.00007 1.54608 A39 1.78472 -0.00001 0.00000 0.00005 0.00005 1.78477 A40 2.22086 0.00000 0.00000 0.00001 0.00001 2.22087 A41 1.90157 0.00000 0.00000 -0.00002 -0.00002 1.90155 A42 2.03254 0.00000 0.00000 0.00010 0.00010 2.03263 A43 1.84747 -0.00003 0.00000 -0.00029 -0.00029 1.84718 A44 1.84725 0.00002 0.00000 -0.00003 -0.00003 1.84722 A45 1.87267 0.00000 0.00000 -0.00010 -0.00010 1.87258 A46 1.91231 0.00000 0.00000 -0.00011 -0.00011 1.91220 A47 1.91792 0.00002 0.00000 0.00005 0.00005 1.91797 A48 1.91204 0.00001 0.00000 0.00017 0.00017 1.91222 A49 1.91807 -0.00003 0.00000 -0.00013 -0.00013 1.91793 A50 1.92995 0.00000 0.00000 0.00012 0.00012 1.93006 D1 0.09511 0.00000 0.00000 0.00010 0.00010 0.09522 D2 2.98726 0.00000 0.00000 0.00003 0.00003 2.98729 D3 2.80969 0.00000 0.00000 0.00040 0.00040 2.81009 D4 -0.58134 0.00000 0.00000 0.00033 0.00033 -0.58101 D5 -1.73954 0.00000 0.00000 -0.00008 -0.00008 -1.73962 D6 1.15260 0.00000 0.00000 -0.00015 -0.00015 1.15246 D7 1.17097 0.00000 0.00000 -0.00143 -0.00143 1.16954 D8 -0.82877 0.00000 0.00000 -0.00137 -0.00137 -0.83015 D9 -3.00384 0.00000 0.00000 -0.00125 -0.00125 -3.00509 D10 -1.55599 0.00000 0.00000 -0.00174 -0.00174 -1.55773 D11 2.72745 0.00000 0.00000 -0.00168 -0.00168 2.72577 D12 0.55239 0.00000 0.00000 -0.00156 -0.00156 0.55083 D13 2.96271 0.00000 0.00000 -0.00130 -0.00130 2.96141 D14 0.96297 0.00000 0.00000 -0.00124 -0.00124 0.96173 D15 -1.21209 0.00000 0.00000 -0.00112 -0.00112 -1.21321 D16 -3.10978 0.00000 0.00000 -0.00066 -0.00066 -3.11045 D17 0.92655 0.00000 0.00000 -0.00063 -0.00063 0.92592 D18 -1.11178 0.00000 0.00000 -0.00071 -0.00071 -1.11249 D19 -0.99563 0.00000 0.00000 -0.00067 -0.00067 -0.99630 D20 3.04070 0.00000 0.00000 -0.00063 -0.00063 3.04007 D21 1.00238 0.00000 0.00000 -0.00072 -0.00072 1.00166 D22 1.12777 0.00000 0.00000 -0.00052 -0.00052 1.12725 D23 -1.11908 0.00000 0.00000 -0.00048 -0.00048 -1.11957 D24 3.12578 0.00000 0.00000 -0.00057 -0.00057 3.12521 D25 -2.89352 0.00000 0.00000 0.00047 0.00047 -2.89305 D26 -0.00043 0.00000 0.00000 0.00034 0.00034 -0.00008 D27 -0.00042 0.00000 0.00000 0.00039 0.00039 -0.00003 D28 2.89267 0.00000 0.00000 0.00026 0.00026 2.89293 D29 -2.98711 0.00000 0.00000 -0.00008 -0.00008 -2.98719 D30 0.58070 0.00000 0.00000 0.00020 0.00020 0.58090 D31 -1.15198 0.00000 0.00000 -0.00027 -0.00027 -1.15226 D32 -0.09495 0.00000 0.00000 -0.00021 -0.00021 -0.09516 D33 -2.81032 -0.00001 0.00000 0.00006 0.00006 -2.81026 D34 1.74018 0.00000 0.00000 -0.00041 -0.00041 1.73977 D35 -0.54869 0.00000 0.00000 -0.00143 -0.00143 -0.55012 D36 1.55998 0.00000 0.00000 -0.00154 -0.00154 1.55844 D37 -2.72359 0.00000 0.00000 -0.00149 -0.00149 -2.72508 D38 3.00674 0.00000 0.00000 -0.00115 -0.00115 3.00559 D39 -1.16778 0.00000 0.00000 -0.00126 -0.00126 -1.16904 D40 0.83184 0.00000 0.00000 -0.00121 -0.00121 0.83063 D41 1.21478 0.00000 0.00000 -0.00117 -0.00117 1.21361 D42 -2.95974 0.00000 0.00000 -0.00127 -0.00127 -2.96102 D43 -0.96012 0.00000 0.00000 -0.00123 -0.00123 -0.96135 D44 -3.03915 0.00000 0.00000 -0.00049 -0.00049 -3.03964 D45 0.99732 0.00000 0.00000 -0.00058 -0.00058 0.99674 D46 -1.00089 0.00000 0.00000 -0.00030 -0.00030 -1.00119 D47 -0.92497 0.00000 0.00000 -0.00054 -0.00054 -0.92551 D48 3.11150 0.00000 0.00000 -0.00063 -0.00063 3.11087 D49 1.11329 0.00000 0.00000 -0.00035 -0.00035 1.11294 D50 1.12036 0.00000 0.00000 -0.00040 -0.00040 1.11996 D51 -1.12636 0.00000 0.00000 -0.00049 -0.00049 -1.12685 D52 -3.12457 0.00000 0.00000 -0.00021 -0.00021 -3.12478 D53 -0.00242 0.00000 0.00000 0.00195 0.00195 -0.00047 D54 -2.09991 0.00000 0.00000 0.00212 0.00212 -2.09779 D55 2.16478 0.00000 0.00000 0.00207 0.00207 2.16685 D56 2.09465 0.00000 0.00000 0.00218 0.00218 2.09683 D57 -0.00284 0.00000 0.00000 0.00235 0.00235 -0.00049 D58 -2.02133 0.00000 0.00000 0.00230 0.00230 -2.01903 D59 -2.16994 0.00000 0.00000 0.00215 0.00215 -2.16779 D60 2.01576 0.00000 0.00000 0.00231 0.00231 2.01807 D61 -0.00273 0.00000 0.00000 0.00226 0.00226 -0.00047 D62 -0.00100 0.00000 0.00000 0.00073 0.00073 -0.00026 D63 1.77214 0.00001 0.00000 0.00054 0.00054 1.77268 D64 -1.91891 0.00001 0.00000 0.00074 0.00074 -1.91817 D65 -1.77310 0.00000 0.00000 0.00012 0.00012 -1.77298 D66 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D67 2.59217 0.00001 0.00000 0.00014 0.00014 2.59231 D68 1.91752 -0.00001 0.00000 0.00019 0.00019 1.91770 D69 -2.59253 0.00000 0.00000 -0.00001 -0.00001 -2.59254 D70 -0.00040 0.00000 0.00000 0.00020 0.00020 -0.00020 D71 2.16022 0.00000 0.00000 0.00065 0.00065 2.16088 D72 -2.47245 0.00000 0.00000 0.00089 0.00089 -2.47156 D73 0.18667 0.00001 0.00000 0.00077 0.00077 0.18745 D74 -2.15975 0.00001 0.00000 -0.00090 -0.00090 -2.16065 D75 -0.18609 0.00001 0.00000 -0.00103 -0.00103 -0.18712 D76 2.47261 0.00000 0.00000 -0.00087 -0.00087 2.47174 D77 0.30005 0.00000 0.00000 0.00151 0.00151 0.30156 D78 2.37456 0.00000 0.00000 0.00160 0.00160 2.37616 D79 -1.78480 0.00002 0.00000 0.00170 0.00170 -1.78310 D80 -0.30027 0.00000 0.00000 -0.00142 -0.00142 -0.30169 D81 -2.37494 0.00000 0.00000 -0.00133 -0.00133 -2.37627 D82 1.78449 0.00000 0.00000 -0.00150 -0.00150 1.78300 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004022 0.001800 NO RMS Displacement 0.000829 0.001200 YES Predicted change in Energy=-8.704071D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107888 -1.365945 0.358877 2 1 0 -0.970618 -2.444929 0.306816 3 6 0 -0.784876 -0.704758 1.529586 4 1 0 -0.317911 -1.244035 2.349867 5 6 0 -0.784786 0.706677 1.528922 6 1 0 -0.317776 1.246653 2.348718 7 6 0 -1.107608 1.366842 0.357591 8 1 0 -0.970090 2.445747 0.304545 9 6 0 -2.115970 -0.778718 -0.607072 10 1 0 -3.113214 -1.139319 -0.319559 11 1 0 -1.945330 -1.172333 -1.618138 12 6 0 -2.115553 0.778934 -0.608074 13 1 0 -3.112753 1.140418 -0.321512 14 1 0 -1.944227 1.171194 -1.619554 15 6 0 0.716641 0.691125 -0.871672 16 1 0 0.388748 1.345495 -1.667734 17 6 0 0.716151 -0.692277 -0.871141 18 1 0 0.387753 -1.346981 -1.666724 19 8 0 1.780142 -1.144712 -0.094375 20 8 0 1.780778 1.143361 -0.095052 21 6 0 2.578824 -0.000793 0.173015 22 1 0 2.877523 -0.000572 1.225000 23 1 0 3.467444 -0.001205 -0.482987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088926 0.000000 3 C 1.382774 2.134915 0.000000 4 H 2.145453 2.458095 1.087077 0.000000 5 C 2.401908 3.385365 1.411435 2.167303 0.000000 6 H 3.377782 4.268881 2.167294 2.490688 1.087077 7 C 2.732787 3.814569 2.401927 3.377790 1.382769 8 H 3.814569 4.890677 3.385368 4.268861 2.134901 9 C 1.514636 2.218847 2.518450 3.491851 2.922486 10 H 2.129077 2.586055 3.004886 3.866590 3.499451 11 H 2.155779 2.504997 3.387248 4.289370 3.844675 12 C 2.559470 3.541355 2.922608 4.009157 2.518514 13 H 3.280894 4.223535 3.500036 4.542359 3.005273 14 H 3.324263 4.211313 3.844526 4.922859 3.387179 15 C 3.012423 3.751068 3.157385 3.897878 2.831497 16 H 3.701213 4.484868 3.975398 4.831786 3.464662 17 C 2.300845 2.702695 2.831382 3.427625 3.157560 18 H 2.518007 2.635436 3.464666 4.079407 3.975489 19 O 2.931740 3.068909 3.067593 3.222733 3.555502 20 O 3.853188 4.539549 3.554937 4.010210 3.067590 21 C 3.935738 4.311641 3.694635 3.830850 3.694980 22 H 4.300920 4.650391 3.741900 3.608646 3.742336 23 H 4.848186 5.127569 4.756854 4.888619 4.757135 6 7 8 9 10 6 H 0.000000 7 C 2.145430 0.000000 8 H 2.458045 1.088927 0.000000 9 C 4.009031 2.559452 3.541365 0.000000 10 H 4.541699 3.280522 4.223172 1.098723 0.000000 11 H 4.923045 3.324558 4.211687 1.098318 1.746811 12 C 3.491902 1.514627 2.218833 1.557653 2.181344 13 H 3.866951 2.129097 2.585892 2.181331 2.279737 14 H 4.289315 2.155762 2.505112 2.203809 2.897410 15 C 3.427760 2.301209 2.703192 3.202208 4.280554 16 H 4.079318 2.518229 2.635693 3.451217 4.500624 17 C 3.898198 3.012615 3.751379 2.845718 3.894628 18 H 4.832027 3.701187 4.484911 2.777483 3.756960 19 O 4.011058 3.853735 4.540298 3.946708 4.898538 20 O 3.222827 2.932167 3.069717 4.375066 5.404831 21 C 3.831462 3.936277 4.312500 4.822323 5.825648 22 H 3.609467 4.301569 4.651435 5.375591 6.290576 23 H 4.889130 4.848631 5.128303 5.638655 6.680350 11 12 13 14 15 11 H 0.000000 12 C 2.203781 0.000000 13 H 2.897055 1.098724 0.000000 14 H 2.343528 1.098322 1.746800 0.000000 15 C 3.334033 2.845789 3.894714 2.805355 0.000000 16 H 3.433633 2.777659 3.756977 2.339973 1.081402 17 C 2.805697 3.201908 4.280346 3.333205 1.383402 18 H 2.340115 3.450623 4.500032 3.432428 2.212273 19 O 4.025141 4.375013 5.404982 4.643331 2.259540 20 O 4.643933 3.946821 4.898769 4.024991 1.392855 21 C 5.004868 4.822370 5.825888 5.004483 2.244515 22 H 5.719823 5.375742 6.291023 5.719598 3.089319 23 H 5.653161 5.638627 6.680446 5.652653 2.863095 16 17 18 19 20 16 H 0.000000 17 C 2.212300 0.000000 18 H 2.692476 1.081404 0.000000 19 O 3.257694 1.392889 2.109963 0.000000 20 O 2.109962 2.259495 3.257680 2.288073 0.000000 21 C 3.161848 2.244541 3.161907 1.420542 1.420502 22 H 4.046457 3.089303 4.046461 2.062535 2.062516 23 H 3.563088 2.863190 3.563263 2.074997 2.074938 21 22 23 21 C 0.000000 22 H 1.093570 0.000000 23 H 1.104528 1.806993 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102539 1.366338 0.287258 2 1 0 0.963466 2.445264 0.238893 3 6 0 0.813434 0.705337 1.466902 4 1 0 0.369986 1.244663 2.300099 5 6 0 0.813806 -0.706099 1.466580 6 1 0 0.370665 -1.246025 2.299552 7 6 0 1.103152 -1.366448 0.286636 8 1 0 0.964538 -2.445413 0.237813 9 6 0 2.082725 0.779207 -0.707043 10 1 0 3.087676 1.140211 -0.448313 11 1 0 1.883046 1.172512 -1.712897 12 6 0 2.082809 -0.778446 -0.707658 13 1 0 3.087934 -1.139526 -0.449706 14 1 0 1.882700 -1.171016 -1.713719 15 6 0 -0.755806 -0.691646 -0.890004 16 1 0 -0.450638 -1.346106 -1.694979 17 6 0 -0.755771 0.691756 -0.889819 18 1 0 -0.450531 1.346370 -1.694644 19 8 0 -1.797219 1.144030 -0.082989 20 8 0 -1.797096 -1.144044 -0.083098 21 6 0 -2.587521 -0.000088 0.207454 22 1 0 -2.855949 -0.000146 1.267568 23 1 0 -3.494575 -0.000136 -0.422812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534522 0.9990615 0.9274333 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 649.1471700281 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000120 0.000029 0.000038 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586533 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 -0.000001036 0.000001049 -0.000001991 2 1 -0.000001304 -0.000000285 0.000000682 3 6 -0.000004790 0.000001332 0.000003151 4 1 -0.000000598 0.000000549 -0.000000220 5 6 0.000000771 -0.000001409 -0.000001052 6 1 -0.000001179 0.000000095 0.000000078 7 6 0.000001950 -0.000000984 0.000001825 8 1 0.000000229 0.000000100 -0.000001635 9 6 0.000002943 -0.000004148 -0.000002686 10 1 0.000000107 -0.000000217 -0.000001718 11 1 0.000001089 -0.000000882 -0.000001316 12 6 -0.000000169 0.000002611 0.000001601 13 1 0.000000455 0.000001263 -0.000002069 14 1 0.000001190 -0.000000105 -0.000001010 15 6 0.000001698 -0.000005158 0.000003754 16 1 -0.000000088 0.000000972 0.000001562 17 6 0.000008898 -0.000002912 0.000005516 18 1 0.000004670 0.000000650 -0.000001988 19 8 0.000000466 0.000010496 -0.000003251 20 8 -0.000004440 0.000014391 -0.000000541 21 6 -0.000010118 -0.000014062 -0.000002098 22 1 -0.000001488 0.000001294 0.000000706 23 1 0.000000744 -0.000004641 0.000002700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014391 RMS 0.000003797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013130 RMS 0.000002086 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 --- -0.03781 0.00037 0.00220 0.00371 0.00562 Eigenvalues --- 0.01343 0.01472 0.01496 0.01626 0.02330 Eigenvalues --- 0.02414 0.02546 0.02803 0.03156 0.03534 Eigenvalues --- 0.03641 0.04084 0.04358 0.04702 0.05099 Eigenvalues --- 0.05204 0.05465 0.06371 0.07233 0.07457 Eigenvalues --- 0.07513 0.07964 0.08546 0.09067 0.09601 Eigenvalues --- 0.10265 0.10459 0.10673 0.11292 0.11815 Eigenvalues --- 0.11871 0.12679 0.14571 0.18655 0.18936 Eigenvalues --- 0.24196 0.25476 0.25835 0.25894 0.28665 Eigenvalues --- 0.29461 0.29893 0.30416 0.31518 0.31904 Eigenvalues --- 0.31927 0.32794 0.34009 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37801 0.38794 0.39226 Eigenvalues --- 0.41544 0.41587 0.43860 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 -0.56916 -0.55974 0.17512 -0.17160 -0.15354 D72 R18 D63 D4 D30 1 0.14934 0.12163 0.11723 -0.11581 0.11412 RFO step: Lambda0=1.676634526D-12 Lambda=-1.40562523D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042829 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61306 R3 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R4 4.34797 0.00000 0.00000 0.00043 0.00043 4.34840 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34866 0.00000 0.00000 -0.00036 -0.00036 4.34830 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R14 2.94354 0.00000 0.00000 0.00002 0.00002 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R17 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61424 R19 2.63211 0.00000 0.00000 0.00003 0.00003 2.63214 R20 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R21 2.63218 -0.00001 0.00000 -0.00009 -0.00009 2.63209 R22 2.68444 -0.00001 0.00000 -0.00008 -0.00008 2.68436 R23 2.68436 0.00001 0.00000 0.00008 0.00008 2.68444 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 A1 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A2 2.02369 0.00000 0.00000 -0.00002 -0.00002 2.02367 A3 1.73617 0.00000 0.00000 0.00010 0.00010 1.73627 A4 2.10601 0.00000 0.00000 0.00011 0.00011 2.10613 A5 1.69856 0.00000 0.00000 -0.00011 -0.00011 1.69845 A6 1.64405 0.00000 0.00000 -0.00019 -0.00019 1.64386 A7 2.09669 0.00000 0.00000 -0.00003 -0.00003 2.09667 A8 2.06892 0.00000 0.00000 0.00003 0.00003 2.06894 A9 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A10 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A11 2.06895 0.00000 0.00000 -0.00003 -0.00003 2.06892 A12 2.09666 0.00000 0.00000 0.00003 0.00003 2.09670 A13 2.07694 0.00000 0.00000 0.00002 0.00002 2.07696 A14 2.10612 0.00000 0.00000 -0.00011 -0.00011 2.10601 A15 1.69838 0.00000 0.00000 0.00016 0.00016 1.69855 A16 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A17 1.73635 0.00000 0.00000 -0.00011 -0.00011 1.73624 A18 1.64386 0.00000 0.00000 0.00014 0.00014 1.64400 A19 1.88595 0.00000 0.00000 0.00005 0.00005 1.88600 A20 1.92275 0.00000 0.00000 -0.00003 -0.00003 1.92272 A21 1.96918 0.00000 0.00000 -0.00002 -0.00002 1.96917 A22 1.83826 0.00000 0.00000 -0.00003 -0.00003 1.83823 A23 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A24 1.93665 0.00000 0.00000 0.00003 0.00003 1.93668 A25 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A26 1.88598 0.00000 0.00000 -0.00005 -0.00005 1.88594 A27 1.92273 0.00000 0.00000 0.00003 0.00003 1.92276 A28 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A29 1.93668 0.00000 0.00000 -0.00003 -0.00003 1.93666 A30 1.83824 0.00000 0.00000 0.00002 0.00002 1.83826 A31 1.54598 0.00000 0.00000 0.00015 0.00015 1.54612 A32 1.86832 0.00000 0.00000 0.00008 0.00008 1.86839 A33 1.78489 0.00000 0.00000 -0.00010 -0.00010 1.78479 A34 2.22092 0.00000 0.00000 -0.00006 -0.00006 2.22087 A35 2.03268 0.00000 0.00000 -0.00007 -0.00007 2.03261 A36 1.90153 0.00000 0.00000 0.00004 0.00004 1.90158 A37 1.86845 0.00000 0.00000 -0.00008 -0.00008 1.86837 A38 1.54608 0.00000 0.00000 -0.00014 -0.00014 1.54595 A39 1.78477 0.00000 0.00000 0.00015 0.00015 1.78492 A40 2.22087 0.00000 0.00000 0.00004 0.00004 2.22091 A41 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90155 A42 2.03263 0.00000 0.00000 0.00002 0.00002 2.03265 A43 1.84718 0.00000 0.00000 0.00005 0.00005 1.84723 A44 1.84722 -0.00001 0.00000 -0.00004 -0.00004 1.84719 A45 1.87258 0.00001 0.00000 0.00004 0.00004 1.87261 A46 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A47 1.91797 -0.00001 0.00000 -0.00003 -0.00003 1.91794 A48 1.91222 0.00000 0.00000 -0.00003 -0.00003 1.91219 A49 1.91793 0.00000 0.00000 0.00004 0.00004 1.91797 A50 1.93006 0.00000 0.00000 -0.00002 -0.00002 1.93004 D1 0.09522 0.00000 0.00000 -0.00004 -0.00004 0.09517 D2 2.98729 0.00000 0.00000 -0.00012 -0.00012 2.98718 D3 2.81009 0.00000 0.00000 0.00018 0.00018 2.81027 D4 -0.58101 0.00000 0.00000 0.00010 0.00010 -0.58091 D5 -1.73962 0.00000 0.00000 -0.00009 -0.00009 -1.73971 D6 1.15246 0.00000 0.00000 -0.00016 -0.00016 1.15229 D7 1.16954 0.00000 0.00000 -0.00056 -0.00056 1.16897 D8 -0.83015 0.00000 0.00000 -0.00054 -0.00054 -0.83069 D9 -3.00509 0.00000 0.00000 -0.00055 -0.00055 -3.00563 D10 -1.55773 0.00000 0.00000 -0.00077 -0.00077 -1.55851 D11 2.72577 0.00000 0.00000 -0.00075 -0.00075 2.72502 D12 0.55083 0.00000 0.00000 -0.00076 -0.00076 0.55007 D13 2.96141 0.00000 0.00000 -0.00055 -0.00055 2.96086 D14 0.96173 0.00000 0.00000 -0.00053 -0.00053 0.96120 D15 -1.21321 0.00000 0.00000 -0.00054 -0.00054 -1.21375 D16 -3.11045 0.00000 0.00000 -0.00046 -0.00046 -3.11091 D17 0.92592 0.00000 0.00000 -0.00043 -0.00043 0.92549 D18 -1.11249 0.00000 0.00000 -0.00044 -0.00044 -1.11293 D19 -0.99630 0.00000 0.00000 -0.00048 -0.00048 -0.99677 D20 3.04007 0.00000 0.00000 -0.00045 -0.00045 3.03962 D21 1.00166 0.00000 0.00000 -0.00045 -0.00045 1.00121 D22 1.12725 0.00000 0.00000 -0.00042 -0.00042 1.12683 D23 -1.11957 0.00000 0.00000 -0.00039 -0.00039 -1.11996 D24 3.12521 0.00000 0.00000 -0.00039 -0.00039 3.12481 D25 -2.89305 0.00000 0.00000 0.00015 0.00015 -2.89290 D26 -0.00008 0.00000 0.00000 0.00021 0.00021 0.00012 D27 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00004 D28 2.89293 0.00000 0.00000 0.00013 0.00013 2.89306 D29 -2.98719 0.00000 0.00000 -0.00011 -0.00011 -2.98730 D30 0.58090 0.00000 0.00000 0.00011 0.00011 0.58101 D31 -1.15226 0.00000 0.00000 -0.00013 -0.00013 -1.15239 D32 -0.09516 0.00000 0.00000 -0.00005 -0.00005 -0.09522 D33 -2.81026 0.00000 0.00000 0.00017 0.00017 -2.81009 D34 1.73977 0.00000 0.00000 -0.00008 -0.00008 1.73969 D35 -0.55012 0.00000 0.00000 -0.00077 -0.00077 -0.55089 D36 1.55844 0.00000 0.00000 -0.00078 -0.00078 1.55766 D37 -2.72508 0.00000 0.00000 -0.00076 -0.00076 -2.72584 D38 3.00559 0.00000 0.00000 -0.00056 -0.00056 3.00503 D39 -1.16904 0.00000 0.00000 -0.00057 -0.00057 -1.16960 D40 0.83063 0.00000 0.00000 -0.00055 -0.00055 0.83008 D41 1.21361 0.00000 0.00000 -0.00051 -0.00051 1.21311 D42 -2.96102 0.00000 0.00000 -0.00052 -0.00052 -2.96153 D43 -0.96135 0.00000 0.00000 -0.00050 -0.00050 -0.96185 D44 -3.03964 0.00000 0.00000 -0.00049 -0.00049 -3.04013 D45 0.99674 0.00000 0.00000 -0.00050 -0.00050 0.99624 D46 -1.00119 0.00000 0.00000 -0.00054 -0.00054 -1.00173 D47 -0.92551 0.00000 0.00000 -0.00046 -0.00046 -0.92596 D48 3.11087 0.00000 0.00000 -0.00047 -0.00047 3.11040 D49 1.11294 0.00000 0.00000 -0.00050 -0.00050 1.11244 D50 1.11996 0.00000 0.00000 -0.00043 -0.00043 1.11953 D51 -1.12685 0.00000 0.00000 -0.00044 -0.00044 -1.12729 D52 -3.12478 0.00000 0.00000 -0.00048 -0.00048 -3.12526 D53 -0.00047 0.00000 0.00000 0.00101 0.00101 0.00054 D54 -2.09779 0.00000 0.00000 0.00105 0.00105 -2.09674 D55 2.16685 0.00000 0.00000 0.00103 0.00103 2.16788 D56 2.09683 0.00000 0.00000 0.00106 0.00106 2.09789 D57 -0.00049 0.00000 0.00000 0.00110 0.00110 0.00061 D58 -2.01903 0.00000 0.00000 0.00108 0.00108 -2.01795 D59 -2.16779 0.00000 0.00000 0.00103 0.00103 -2.16676 D60 2.01807 0.00000 0.00000 0.00108 0.00108 2.01914 D61 -0.00047 0.00000 0.00000 0.00105 0.00105 0.00058 D62 -0.00026 0.00000 0.00000 0.00057 0.00057 0.00031 D63 1.77268 0.00000 0.00000 0.00033 0.00033 1.77301 D64 -1.91817 0.00000 0.00000 0.00044 0.00044 -1.91773 D65 -1.77298 0.00000 0.00000 0.00033 0.00033 -1.77264 D66 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00007 D67 2.59231 0.00000 0.00000 0.00020 0.00020 2.59251 D68 1.91770 0.00000 0.00000 0.00051 0.00051 1.91822 D69 -2.59254 0.00000 0.00000 0.00028 0.00028 -2.59226 D70 -0.00020 0.00000 0.00000 0.00038 0.00038 0.00018 D71 2.16088 0.00000 0.00000 -0.00040 -0.00040 2.16048 D72 -2.47156 0.00000 0.00000 -0.00030 -0.00030 -2.47186 D73 0.18745 0.00000 0.00000 -0.00045 -0.00045 0.18699 D74 -2.16065 0.00000 0.00000 -0.00014 -0.00014 -2.16079 D75 -0.18712 0.00000 0.00000 -0.00016 -0.00016 -0.18728 D76 2.47174 0.00000 0.00000 -0.00007 -0.00007 2.47167 D77 0.30156 0.00000 0.00000 -0.00011 -0.00011 0.30145 D78 2.37616 0.00000 0.00000 -0.00012 -0.00012 2.37603 D79 -1.78310 0.00000 0.00000 -0.00016 -0.00016 -1.78326 D80 -0.30169 0.00000 0.00000 0.00035 0.00035 -0.30133 D81 -2.37627 0.00000 0.00000 0.00034 0.00034 -2.37593 D82 1.78300 0.00000 0.00000 0.00036 0.00036 1.78336 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001820 0.001800 NO RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-7.027194D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108193 -1.366019 0.358921 2 1 0 -0.971153 -2.445036 0.306907 3 6 0 -0.785097 -0.704874 1.529625 4 1 0 -0.318329 -1.244267 2.349942 5 6 0 -0.784548 0.706561 1.528921 6 1 0 -0.317331 1.246415 2.348679 7 6 0 -1.107275 1.366764 0.357583 8 1 0 -0.969521 2.445636 0.304481 9 6 0 -2.115860 -0.778599 -0.607331 10 1 0 -3.113223 -1.139415 -0.320497 11 1 0 -1.944638 -1.171867 -1.618439 12 6 0 -2.115633 0.779062 -0.607782 13 1 0 -3.112716 1.140336 -0.320549 14 1 0 -1.944884 1.171673 -1.619219 15 6 0 0.716512 0.690891 -0.871922 16 1 0 0.388425 1.344921 -1.668188 17 6 0 0.716267 -0.692505 -0.870983 18 1 0 0.388012 -1.347533 -1.666355 19 8 0 1.780208 -1.144494 -0.093977 20 8 0 1.780766 1.143608 -0.095714 21 6 0 2.578785 -0.000461 0.173010 22 1 0 2.877301 0.000269 1.225047 23 1 0 3.467531 -0.001200 -0.482818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088928 0.000000 3 C 1.382769 2.134905 0.000000 4 H 2.145431 2.458051 1.087078 0.000000 5 C 2.401923 3.385366 1.411435 2.167294 0.000000 6 H 3.377783 4.268856 2.167300 2.490683 1.087078 7 C 2.732784 3.814567 2.401909 3.377782 1.382770 8 H 3.814565 4.890673 3.385366 4.268881 2.134912 9 C 1.514628 2.218828 2.518520 3.491909 2.922613 10 H 2.129109 2.585874 3.005319 3.866997 3.500100 11 H 2.155756 2.505112 3.387170 4.289308 3.844500 12 C 2.559457 3.541369 2.922481 4.009026 2.518441 13 H 3.280489 4.223137 3.499393 4.541635 3.004841 14 H 3.324600 4.211733 3.844704 4.923077 3.387255 15 C 3.012541 3.751252 3.157597 3.898223 2.831515 16 H 3.701112 4.484777 3.975527 4.832056 3.464805 17 C 2.301073 2.702994 2.831460 3.427709 3.157431 18 H 2.518077 2.635451 3.464604 4.079243 3.975423 19 O 2.932072 3.069545 3.067595 3.222817 3.555021 20 O 3.853700 4.540213 3.555596 4.011157 3.067782 21 C 3.936130 4.312301 3.694903 3.831365 3.694643 22 H 4.301288 4.651139 3.742079 3.609198 3.741701 23 H 4.848557 5.128150 4.757093 4.889017 4.756911 6 7 8 9 10 6 H 0.000000 7 C 2.145451 0.000000 8 H 2.458095 1.088926 0.000000 9 C 4.009163 2.559471 3.541354 0.000000 10 H 4.542434 3.280938 4.223582 1.098724 0.000000 11 H 4.922829 3.324228 4.211271 1.098324 1.746796 12 C 3.491844 1.514632 2.218844 1.557661 2.181346 13 H 3.866550 2.129067 2.586069 2.181348 2.279751 14 H 4.289374 2.155782 2.504982 2.203795 2.897037 15 C 3.427786 2.301019 2.702917 3.201834 4.280299 16 H 4.079585 2.518203 2.635718 3.450536 4.499971 17 C 3.897943 3.012519 3.751203 2.845676 3.894581 18 H 4.831830 3.701300 4.485000 2.777516 3.756766 19 O 4.010322 3.853295 4.539692 3.946740 4.898674 20 O 3.222985 2.931903 3.069121 4.374966 5.404984 21 C 3.830891 3.935786 4.311746 4.822253 5.825781 22 H 3.608476 4.300773 4.650301 5.375491 6.290784 23 H 4.888671 4.848346 5.127795 5.638627 6.680435 11 12 13 14 15 11 H 0.000000 12 C 2.203813 0.000000 13 H 2.897448 1.098724 0.000000 14 H 2.343540 1.098319 1.746813 0.000000 15 C 3.332998 2.845802 3.894740 2.805821 0.000000 16 H 3.432183 2.777583 3.757123 2.340245 1.081404 17 C 2.805155 3.202256 4.280583 3.334178 1.383396 18 H 2.339746 3.451264 4.500642 3.433806 2.212286 19 O 4.024825 4.375116 5.404858 4.644061 2.259488 20 O 4.643140 3.946775 4.898645 4.025211 1.392871 21 C 5.004282 4.822329 5.825650 5.004954 2.244530 22 H 5.719302 5.375423 6.290383 5.719747 3.089215 23 H 5.652581 5.638808 6.680501 5.653431 2.863303 16 17 18 19 20 16 H 0.000000 17 C 2.212266 0.000000 18 H 2.692455 1.081402 0.000000 19 O 3.257666 1.392840 2.109931 0.000000 20 O 2.109932 2.259538 3.257678 2.288103 0.000000 21 C 3.161920 2.244509 3.161860 1.420500 1.420543 22 H 4.046406 3.089230 4.046398 2.062503 2.062528 23 H 3.563431 2.863220 3.563259 2.074941 2.074998 21 22 23 21 C 0.000000 22 H 1.093569 0.000000 23 H 1.104527 1.806980 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103022 1.366431 0.286681 2 1 0 0.964308 2.445385 0.237887 3 6 0 0.813793 0.706023 1.466621 4 1 0 0.370632 1.245884 2.299625 5 6 0 0.813537 -0.705412 1.466892 6 1 0 0.370150 -1.244799 2.300083 7 6 0 1.102672 -1.366352 0.287226 8 1 0 0.963691 -2.445288 0.238830 9 6 0 2.082684 0.778554 -0.707684 10 1 0 3.087785 1.139767 -0.449826 11 1 0 1.882437 1.171094 -1.713730 12 6 0 2.082790 -0.779107 -0.707070 13 1 0 3.087782 -1.139983 -0.448316 14 1 0 1.883181 -1.172446 -1.712925 15 6 0 -0.755787 -0.691691 -0.889909 16 1 0 -0.450535 -1.346199 -1.694815 17 6 0 -0.755822 0.691706 -0.889916 18 1 0 -0.450666 1.346256 -1.694823 19 8 0 -1.797134 1.144012 -0.083013 20 8 0 -1.797234 -1.144091 -0.083180 21 6 0 -2.587469 0.000001 0.207551 22 1 0 -2.855679 -0.000069 1.267719 23 1 0 -3.494665 0.000111 -0.422510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534180 0.9990590 0.9274354 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 649.1464028508 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000195 -0.000008 0.000053 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586537 A.U. after 7 cycles NFock= 7 Conv=0.57D-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 0.000000708 -0.000001781 0.000000062 2 1 -0.000001099 -0.000000136 0.000000176 3 6 0.000000285 -0.000000093 0.000000531 4 1 -0.000001660 -0.000000217 0.000000068 5 6 -0.000000393 -0.000000008 -0.000000065 6 1 -0.000000820 -0.000000179 -0.000000261 7 6 -0.000002755 0.000000646 -0.000001062 8 1 0.000000593 -0.000000017 -0.000000481 9 6 -0.000001387 0.000000319 -0.000000449 10 1 0.000000645 -0.000000047 -0.000001063 11 1 0.000000636 0.000000179 -0.000000837 12 6 0.000002233 0.000000209 -0.000002465 13 1 -0.000000071 0.000000030 -0.000002046 14 1 0.000001339 -0.000000262 -0.000000785 15 6 0.000003573 0.000006527 -0.000002385 16 1 0.000000516 -0.000000060 0.000000451 17 6 -0.000005081 0.000002561 -0.000003596 18 1 -0.000000019 0.000000500 0.000000016 19 8 -0.000000750 -0.000011775 0.000003537 20 8 0.000000770 -0.000014278 0.000000522 21 6 0.000002675 0.000014199 0.000006410 22 1 0.000000578 -0.000000799 0.000002453 23 1 -0.000000517 0.000004482 0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014278 RMS 0.000003370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011500 RMS 0.000001700 Search for a saddle point. Step number 21 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 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03773 0.00050 0.00210 0.00349 0.00568 Eigenvalues --- 0.01343 0.01469 0.01496 0.01626 0.02325 Eigenvalues --- 0.02407 0.02543 0.02783 0.03151 0.03521 Eigenvalues --- 0.03639 0.04084 0.04358 0.04704 0.05078 Eigenvalues --- 0.05205 0.05461 0.06274 0.07233 0.07456 Eigenvalues --- 0.07513 0.07963 0.08546 0.09065 0.09595 Eigenvalues --- 0.10294 0.10463 0.10674 0.11327 0.11815 Eigenvalues --- 0.11871 0.12681 0.14571 0.18659 0.18917 Eigenvalues --- 0.24289 0.25476 0.25848 0.25894 0.28664 Eigenvalues --- 0.29476 0.29894 0.30416 0.31518 0.31906 Eigenvalues --- 0.31928 0.32797 0.34013 0.35270 0.35273 Eigenvalues --- 0.35973 0.36065 0.37823 0.38795 0.39234 Eigenvalues --- 0.41544 0.41593 0.43858 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D76 1 -0.56957 -0.55918 0.17564 -0.17119 -0.15429 D72 R18 D63 D4 D30 1 0.14930 0.12158 0.11632 -0.11602 0.11409 RFO step: Lambda0=1.313551351D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022540 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R4 4.34840 0.00000 0.00000 -0.00012 -0.00012 4.34828 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34830 0.00000 0.00000 0.00009 0.00009 4.34838 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R19 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63209 0.00001 0.00000 0.00004 0.00004 2.63212 R22 2.68436 0.00001 0.00000 0.00004 0.00004 2.68439 R23 2.68444 -0.00001 0.00000 -0.00004 -0.00004 2.68440 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A2 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A3 1.73627 0.00000 0.00000 -0.00003 -0.00003 1.73624 A4 2.10613 0.00000 0.00000 -0.00006 -0.00006 2.10607 A5 1.69845 0.00000 0.00000 0.00004 0.00004 1.69850 A6 1.64386 0.00000 0.00000 0.00008 0.00008 1.64394 A7 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A8 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A9 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A10 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A11 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A12 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A15 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69848 A16 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A17 1.73624 0.00000 0.00000 0.00004 0.00004 1.73628 A18 1.64400 0.00000 0.00000 -0.00007 -0.00007 1.64393 A19 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A20 1.92272 0.00000 0.00000 0.00001 0.00001 1.92274 A21 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A22 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A23 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A24 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A25 1.96918 0.00000 0.00000 0.00000 -0.00001 1.96918 A26 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A27 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A30 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A31 1.54612 0.00000 0.00000 -0.00007 -0.00007 1.54605 A32 1.86839 0.00000 0.00000 -0.00002 -0.00002 1.86837 A33 1.78479 0.00000 0.00000 0.00005 0.00005 1.78484 A34 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A35 2.03261 0.00000 0.00000 0.00003 0.00003 2.03264 A36 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A37 1.86837 0.00000 0.00000 0.00002 0.00002 1.86839 A38 1.54595 0.00000 0.00000 0.00009 0.00009 1.54604 A39 1.78492 0.00000 0.00000 -0.00009 -0.00009 1.78484 A40 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90155 A42 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A43 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A44 1.84719 0.00001 0.00000 0.00002 0.00002 1.84721 A45 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A46 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A47 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A48 1.91219 0.00000 0.00000 0.00002 0.00002 1.91220 A49 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 0.09517 0.00000 0.00000 0.00002 0.00002 0.09520 D2 2.98718 0.00000 0.00000 0.00006 0.00006 2.98724 D3 2.81027 0.00000 0.00000 -0.00008 -0.00008 2.81019 D4 -0.58091 0.00000 0.00000 -0.00005 -0.00005 -0.58096 D5 -1.73971 0.00000 0.00000 0.00002 0.00002 -1.73968 D6 1.15229 0.00000 0.00000 0.00006 0.00006 1.15235 D7 1.16897 0.00000 0.00000 0.00030 0.00030 1.16927 D8 -0.83069 0.00000 0.00000 0.00029 0.00029 -0.83040 D9 -3.00563 0.00000 0.00000 0.00029 0.00029 -3.00534 D10 -1.55851 0.00000 0.00000 0.00040 0.00040 -1.55810 D11 2.72502 0.00000 0.00000 0.00039 0.00039 2.72541 D12 0.55007 0.00000 0.00000 0.00039 0.00039 0.55047 D13 2.96086 0.00000 0.00000 0.00031 0.00031 2.96117 D14 0.96120 0.00000 0.00000 0.00030 0.00030 0.96150 D15 -1.21375 0.00000 0.00000 0.00030 0.00030 -1.21344 D16 -3.11091 0.00000 0.00000 0.00025 0.00025 -3.11066 D17 0.92549 0.00000 0.00000 0.00023 0.00023 0.92572 D18 -1.11293 0.00000 0.00000 0.00023 0.00023 -1.11270 D19 -0.99677 0.00000 0.00000 0.00026 0.00026 -0.99652 D20 3.03962 0.00000 0.00000 0.00024 0.00024 3.03986 D21 1.00121 0.00000 0.00000 0.00024 0.00024 1.00145 D22 1.12683 0.00000 0.00000 0.00022 0.00022 1.12706 D23 -1.11996 0.00000 0.00000 0.00021 0.00021 -1.11975 D24 3.12481 0.00000 0.00000 0.00020 0.00020 3.12502 D25 -2.89290 0.00000 0.00000 -0.00008 -0.00008 -2.89298 D26 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D27 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D28 2.89306 0.00000 0.00000 -0.00008 -0.00008 2.89299 D29 -2.98730 0.00000 0.00000 0.00005 0.00005 -2.98724 D30 0.58101 0.00000 0.00000 -0.00005 -0.00005 0.58096 D31 -1.15239 0.00000 0.00000 0.00005 0.00005 -1.15234 D32 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D33 -2.81009 0.00000 0.00000 -0.00009 -0.00009 -2.81018 D34 1.73969 0.00000 0.00000 0.00002 0.00002 1.73971 D35 -0.55089 0.00000 0.00000 0.00040 0.00040 -0.55049 D36 1.55766 0.00000 0.00000 0.00041 0.00041 1.55808 D37 -2.72584 0.00000 0.00000 0.00041 0.00041 -2.72544 D38 3.00503 0.00000 0.00000 0.00030 0.00030 3.00533 D39 -1.16960 0.00000 0.00000 0.00031 0.00031 -1.16929 D40 0.83008 0.00000 0.00000 0.00030 0.00030 0.83038 D41 1.21311 0.00000 0.00000 0.00029 0.00029 1.21340 D42 -2.96153 0.00000 0.00000 0.00031 0.00031 -2.96122 D43 -0.96185 0.00000 0.00000 0.00030 0.00030 -0.96155 D44 -3.04013 0.00000 0.00000 0.00026 0.00026 -3.03987 D45 0.99624 0.00000 0.00000 0.00027 0.00027 0.99650 D46 -1.00173 0.00000 0.00000 0.00028 0.00028 -1.00145 D47 -0.92596 0.00000 0.00000 0.00024 0.00024 -0.92572 D48 3.11040 0.00000 0.00000 0.00025 0.00025 3.11065 D49 1.11244 0.00000 0.00000 0.00026 0.00026 1.11270 D50 1.11953 0.00000 0.00000 0.00022 0.00022 1.11975 D51 -1.12729 0.00000 0.00000 0.00023 0.00023 -1.12706 D52 -3.12526 0.00000 0.00000 0.00024 0.00024 -3.12502 D53 0.00054 0.00000 0.00000 -0.00053 -0.00053 0.00001 D54 -2.09674 0.00000 0.00000 -0.00056 -0.00056 -2.09730 D55 2.16788 0.00000 0.00000 -0.00055 -0.00055 2.16733 D56 2.09789 0.00000 0.00000 -0.00056 -0.00056 2.09734 D57 0.00061 0.00000 0.00000 -0.00059 -0.00059 0.00002 D58 -2.01795 0.00000 0.00000 -0.00058 -0.00058 -2.01853 D59 -2.16676 0.00000 0.00000 -0.00054 -0.00054 -2.16730 D60 2.01914 0.00000 0.00000 -0.00057 -0.00057 2.01857 D61 0.00058 0.00000 0.00000 -0.00056 -0.00056 0.00002 D62 0.00031 0.00000 0.00000 -0.00030 -0.00030 0.00000 D63 1.77301 0.00000 0.00000 -0.00017 -0.00017 1.77284 D64 -1.91773 0.00000 0.00000 -0.00022 -0.00022 -1.91795 D65 -1.77264 0.00000 0.00000 -0.00020 -0.00020 -1.77284 D66 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00000 D67 2.59251 0.00000 0.00000 -0.00011 -0.00011 2.59240 D68 1.91822 0.00000 0.00000 -0.00027 -0.00027 1.91795 D69 -2.59226 0.00000 0.00000 -0.00014 -0.00014 -2.59240 D70 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D71 2.16048 0.00000 0.00000 0.00018 0.00018 2.16066 D72 -2.47186 0.00000 0.00000 0.00013 0.00013 -2.47173 D73 0.18699 0.00000 0.00000 0.00019 0.00019 0.18719 D74 -2.16079 0.00000 0.00000 0.00011 0.00011 -2.16068 D75 -0.18728 0.00000 0.00000 0.00010 0.00010 -0.18718 D76 2.47167 0.00000 0.00000 0.00006 0.00006 2.47173 D77 0.30145 0.00000 0.00000 0.00001 0.00001 0.30146 D78 2.37603 0.00000 0.00000 0.00002 0.00002 2.37606 D79 -1.78326 0.00000 0.00000 0.00004 0.00004 -1.78322 D80 -0.30133 0.00000 0.00000 -0.00013 -0.00013 -0.30147 D81 -2.37593 0.00000 0.00000 -0.00013 -0.00013 -2.37606 D82 1.78336 0.00000 0.00000 -0.00014 -0.00014 1.78322 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000976 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-3.474562D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3011 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0871 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3828 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,15) 2.301 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,19) 1.3928 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0003 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.948 -DE/DX = 0.0 ! ! A3 A(2,1,17) 99.481 -DE/DX = 0.0 ! ! A4 A(3,1,9) 120.6722 -DE/DX = 0.0 ! ! A5 A(3,1,17) 97.3143 -DE/DX = 0.0 ! ! A6 A(9,1,17) 94.1862 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.1301 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.5418 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7618 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.7622 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.5406 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.1319 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.001 -DE/DX = 0.0 ! ! A14 A(5,7,12) 120.6655 -DE/DX = 0.0 ! ! A15 A(5,7,15) 97.3195 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.9491 -DE/DX = 0.0 ! ! A17 A(8,7,15) 99.4793 -DE/DX = 0.0 ! ! A18 A(12,7,15) 94.1942 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.0599 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.1639 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.825 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3228 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.184 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9635 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.8257 -DE/DX = 0.0 ! ! A26 A(7,12,13) 108.0563 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.1659 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1841 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9624 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3246 -DE/DX = 0.0 ! ! A31 A(7,15,16) 88.5863 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.0511 -DE/DX = 0.0 ! ! A33 A(7,15,20) 102.2611 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2463 -DE/DX = 0.0 ! ! A35 A(16,15,20) 116.46 -DE/DX = 0.0 ! ! A36 A(17,15,20) 108.9523 -DE/DX = 0.0 ! ! A37 A(1,17,15) 107.0496 -DE/DX = 0.0 ! ! A38 A(1,17,18) 88.5762 -DE/DX = 0.0 ! ! A39 A(1,17,19) 102.2686 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2487 -DE/DX = 0.0 ! ! A41 A(15,17,19) 108.9506 -DE/DX = 0.0 ! ! A42 A(18,17,19) 116.4624 -DE/DX = 0.0 ! ! A43 A(17,19,21) 105.8387 -DE/DX = 0.0 ! ! A44 A(15,20,21) 105.8361 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2929 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5612 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8899 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5601 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8915 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5833 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 5.4531 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 171.1526 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 161.0166 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -33.2839 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -99.678 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 66.0214 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 66.9773 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -47.5948 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -172.2101 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -89.2958 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 156.1321 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 31.5169 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) 169.6448 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 55.0727 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) -69.5426 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) -178.242 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) 53.0265 -DE/DX = 0.0 ! ! D18 D(2,1,17,19) -63.766 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) -57.111 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) 174.1575 -DE/DX = 0.0 ! ! D21 D(3,1,17,19) 57.365 -DE/DX = 0.0 ! ! D22 D(9,1,17,15) 64.5628 -DE/DX = 0.0 ! ! D23 D(9,1,17,18) -64.1688 -DE/DX = 0.0 ! ! D24 D(9,1,17,19) 179.0387 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -165.7512 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0069 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0022 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 165.7603 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -171.1595 -DE/DX = 0.0 ! ! D30 D(3,5,7,12) 33.2896 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) -66.0269 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -5.4555 -DE/DX = 0.0 ! ! D33 D(6,5,7,12) -161.0064 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) 99.677 -DE/DX = 0.0 ! ! D35 D(5,7,12,9) -31.5634 -DE/DX = 0.0 ! ! D36 D(5,7,12,13) 89.2474 -DE/DX = 0.0 ! ! D37 D(5,7,12,14) -156.1793 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) 172.1758 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -67.0134 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 47.5599 -DE/DX = 0.0 ! ! D41 D(15,7,12,9) 69.5059 -DE/DX = 0.0 ! ! D42 D(15,7,12,13) -169.6833 -DE/DX = 0.0 ! ! D43 D(15,7,12,14) -55.11 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) -174.1866 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) 57.0802 -DE/DX = 0.0 ! ! D46 D(5,7,15,20) -57.3949 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) -53.0538 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 178.213 -DE/DX = 0.0 ! ! D49 D(8,7,15,20) 63.7379 -DE/DX = 0.0 ! ! D50 D(12,7,15,16) 64.1441 -DE/DX = 0.0 ! ! D51 D(12,7,15,17) -64.589 -DE/DX = 0.0 ! ! D52 D(12,7,15,20) -179.0642 -DE/DX = 0.0 ! ! D53 D(1,9,12,7) 0.031 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -120.1345 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 124.2104 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 120.2003 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0349 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -115.6202 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -124.1462 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 115.6884 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0333 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0175 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) 101.5862 -DE/DX = 0.0 ! ! D64 D(7,15,17,19) -109.8778 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) -101.5649 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0038 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 148.5398 -DE/DX = 0.0 ! ! D68 D(20,15,17,1) 109.9056 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -148.5257 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0103 -DE/DX = 0.0 ! ! D71 D(7,15,20,21) 123.7864 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) -141.6271 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 10.7138 -DE/DX = 0.0 ! ! D74 D(1,17,19,21) -123.8043 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -10.7306 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) 141.6162 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 17.2719 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 136.1367 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -102.1733 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -17.2652 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -136.1307 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 102.179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108193 -1.366019 0.358921 2 1 0 -0.971153 -2.445036 0.306907 3 6 0 -0.785097 -0.704874 1.529625 4 1 0 -0.318329 -1.244267 2.349942 5 6 0 -0.784548 0.706561 1.528921 6 1 0 -0.317331 1.246415 2.348679 7 6 0 -1.107275 1.366764 0.357583 8 1 0 -0.969521 2.445636 0.304481 9 6 0 -2.115860 -0.778599 -0.607331 10 1 0 -3.113223 -1.139415 -0.320497 11 1 0 -1.944638 -1.171867 -1.618439 12 6 0 -2.115633 0.779062 -0.607782 13 1 0 -3.112716 1.140336 -0.320549 14 1 0 -1.944884 1.171673 -1.619219 15 6 0 0.716512 0.690891 -0.871922 16 1 0 0.388425 1.344921 -1.668188 17 6 0 0.716267 -0.692505 -0.870983 18 1 0 0.388012 -1.347533 -1.666355 19 8 0 1.780208 -1.144494 -0.093977 20 8 0 1.780766 1.143608 -0.095714 21 6 0 2.578785 -0.000461 0.173010 22 1 0 2.877301 0.000269 1.225047 23 1 0 3.467531 -0.001200 -0.482818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088928 0.000000 3 C 1.382769 2.134905 0.000000 4 H 2.145431 2.458051 1.087078 0.000000 5 C 2.401923 3.385366 1.411435 2.167294 0.000000 6 H 3.377783 4.268856 2.167300 2.490683 1.087078 7 C 2.732784 3.814567 2.401909 3.377782 1.382770 8 H 3.814565 4.890673 3.385366 4.268881 2.134912 9 C 1.514628 2.218828 2.518520 3.491909 2.922613 10 H 2.129109 2.585874 3.005319 3.866997 3.500100 11 H 2.155756 2.505112 3.387170 4.289308 3.844500 12 C 2.559457 3.541369 2.922481 4.009026 2.518441 13 H 3.280489 4.223137 3.499393 4.541635 3.004841 14 H 3.324600 4.211733 3.844704 4.923077 3.387255 15 C 3.012541 3.751252 3.157597 3.898223 2.831515 16 H 3.701112 4.484777 3.975527 4.832056 3.464805 17 C 2.301073 2.702994 2.831460 3.427709 3.157431 18 H 2.518077 2.635451 3.464604 4.079243 3.975423 19 O 2.932072 3.069545 3.067595 3.222817 3.555021 20 O 3.853700 4.540213 3.555596 4.011157 3.067782 21 C 3.936130 4.312301 3.694903 3.831365 3.694643 22 H 4.301288 4.651139 3.742079 3.609198 3.741701 23 H 4.848557 5.128150 4.757093 4.889017 4.756911 6 7 8 9 10 6 H 0.000000 7 C 2.145451 0.000000 8 H 2.458095 1.088926 0.000000 9 C 4.009163 2.559471 3.541354 0.000000 10 H 4.542434 3.280938 4.223582 1.098724 0.000000 11 H 4.922829 3.324228 4.211271 1.098324 1.746796 12 C 3.491844 1.514632 2.218844 1.557661 2.181346 13 H 3.866550 2.129067 2.586069 2.181348 2.279751 14 H 4.289374 2.155782 2.504982 2.203795 2.897037 15 C 3.427786 2.301019 2.702917 3.201834 4.280299 16 H 4.079585 2.518203 2.635718 3.450536 4.499971 17 C 3.897943 3.012519 3.751203 2.845676 3.894581 18 H 4.831830 3.701300 4.485000 2.777516 3.756766 19 O 4.010322 3.853295 4.539692 3.946740 4.898674 20 O 3.222985 2.931903 3.069121 4.374966 5.404984 21 C 3.830891 3.935786 4.311746 4.822253 5.825781 22 H 3.608476 4.300773 4.650301 5.375491 6.290784 23 H 4.888671 4.848346 5.127795 5.638627 6.680435 11 12 13 14 15 11 H 0.000000 12 C 2.203813 0.000000 13 H 2.897448 1.098724 0.000000 14 H 2.343540 1.098319 1.746813 0.000000 15 C 3.332998 2.845802 3.894740 2.805821 0.000000 16 H 3.432183 2.777583 3.757123 2.340245 1.081404 17 C 2.805155 3.202256 4.280583 3.334178 1.383396 18 H 2.339746 3.451264 4.500642 3.433806 2.212286 19 O 4.024825 4.375116 5.404858 4.644061 2.259488 20 O 4.643140 3.946775 4.898645 4.025211 1.392871 21 C 5.004282 4.822329 5.825650 5.004954 2.244530 22 H 5.719302 5.375423 6.290383 5.719747 3.089215 23 H 5.652581 5.638808 6.680501 5.653431 2.863303 16 17 18 19 20 16 H 0.000000 17 C 2.212266 0.000000 18 H 2.692455 1.081402 0.000000 19 O 3.257666 1.392840 2.109931 0.000000 20 O 2.109932 2.259538 3.257678 2.288103 0.000000 21 C 3.161920 2.244509 3.161860 1.420500 1.420543 22 H 4.046406 3.089230 4.046398 2.062503 2.062528 23 H 3.563431 2.863220 3.563259 2.074941 2.074998 21 22 23 21 C 0.000000 22 H 1.093569 0.000000 23 H 1.104527 1.806980 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103022 1.366431 0.286681 2 1 0 0.964308 2.445385 0.237887 3 6 0 0.813793 0.706023 1.466621 4 1 0 0.370632 1.245884 2.299625 5 6 0 0.813537 -0.705412 1.466892 6 1 0 0.370150 -1.244799 2.300083 7 6 0 1.102672 -1.366352 0.287226 8 1 0 0.963691 -2.445288 0.238830 9 6 0 2.082684 0.778554 -0.707684 10 1 0 3.087785 1.139767 -0.449826 11 1 0 1.882437 1.171094 -1.713730 12 6 0 2.082790 -0.779107 -0.707070 13 1 0 3.087782 -1.139983 -0.448316 14 1 0 1.883181 -1.172446 -1.712925 15 6 0 -0.755787 -0.691691 -0.889909 16 1 0 -0.450535 -1.346199 -1.694815 17 6 0 -0.755822 0.691706 -0.889916 18 1 0 -0.450666 1.346256 -1.694823 19 8 0 -1.797134 1.144012 -0.083013 20 8 0 -1.797234 -1.144091 -0.083180 21 6 0 -2.587469 0.000001 0.207551 22 1 0 -2.855679 -0.000069 1.267719 23 1 0 -3.494665 0.000111 -0.422510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534180 0.9990590 0.9274354 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -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 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 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 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86660 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 -- 1.05343 1.07611 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18124 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80345 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00000 0.00003 -0.00009 -0.00025 2 2S -0.00013 -0.00002 0.00008 -0.00040 -0.00093 3 2PX -0.00004 -0.00002 -0.00004 0.00006 0.00005 4 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 5 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 6 3S 0.00104 0.00003 -0.00054 0.00142 0.00418 7 3PX 0.00011 0.00010 0.00018 -0.00077 -0.00116 8 3PY -0.00042 0.00001 0.00038 -0.00027 -0.00133 9 3PZ -0.00027 -0.00017 -0.00029 -0.00005 0.00027 10 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 14 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 15 4YZ 0.00002 0.00001 0.00002 0.00000 0.00001 16 2 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 17 2S 0.00007 0.00000 -0.00012 -0.00011 -0.00006 18 3 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 19 2S 0.00008 -0.00003 -0.00003 -0.00021 -0.00032 20 2PX -0.00007 -0.00001 0.00004 0.00009 0.00005 21 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 22 2PZ -0.00003 -0.00001 -0.00004 0.00014 0.00014 23 3S -0.00088 0.00042 0.00056 0.00021 0.00042 24 3PX 0.00010 -0.00003 -0.00004 -0.00015 -0.00041 25 3PY 0.00026 -0.00012 0.00012 -0.00018 -0.00110 26 3PZ 0.00032 -0.00009 -0.00013 -0.00010 0.00054 27 4XX 0.00009 0.00000 -0.00003 -0.00015 -0.00015 28 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 29 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 30 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 31 4XZ 0.00002 0.00000 -0.00002 0.00003 0.00002 32 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 33 4 H 1S 0.00004 -0.00001 -0.00003 0.00005 -0.00002 34 2S -0.00006 0.00001 -0.00005 -0.00014 -0.00013 35 5 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 36 2S -0.00006 0.00005 -0.00003 -0.00021 0.00032 37 2PX 0.00002 -0.00007 0.00004 0.00009 -0.00005 38 2PY 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 39 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 40 3S 0.00078 -0.00058 0.00056 0.00021 -0.00042 41 3PX -0.00007 0.00007 -0.00004 -0.00015 0.00041 42 3PY 0.00023 -0.00017 -0.00012 0.00018 -0.00110 43 3PZ -0.00023 0.00024 -0.00013 -0.00010 -0.00054 44 4XX -0.00004 0.00008 -0.00003 -0.00015 0.00015 45 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 46 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 47 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 48 4XZ 0.00000 0.00002 -0.00002 0.00003 -0.00002 49 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 50 6 H 1S -0.00002 0.00003 -0.00003 0.00005 0.00002 51 2S 0.00004 -0.00005 -0.00005 -0.00014 0.00013 52 7 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 53 2S 0.00004 -0.00013 0.00008 -0.00040 0.00093 54 2PX 0.00000 -0.00005 -0.00004 0.00006 -0.00005 55 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 56 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 57 3S -0.00046 0.00093 -0.00054 0.00143 -0.00418 58 3PX 0.00004 0.00014 0.00018 -0.00077 0.00116 59 3PY -0.00021 0.00037 -0.00038 0.00028 -0.00133 60 3PZ -0.00002 -0.00032 -0.00029 -0.00005 -0.00027 61 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 62 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 63 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 64 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 65 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 66 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 68 2S -0.00003 0.00006 -0.00012 -0.00010 0.00006 69 9 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 70 2S 0.00013 0.00000 -0.00005 -0.00009 -0.00007 71 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 72 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 73 2PZ -0.00002 0.00000 0.00000 0.00005 -0.00002 74 3S -0.00096 0.00001 0.00003 0.00021 -0.00052 75 3PX 0.00047 -0.00005 -0.00022 -0.00031 -0.00031 76 3PY 0.00010 -0.00014 -0.00017 0.00004 0.00019 77 3PZ -0.00017 -0.00003 0.00006 -0.00029 -0.00052 78 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 79 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00004 80 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 81 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 82 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 83 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 84 10 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 85 2S -0.00009 0.00003 0.00011 0.00031 0.00036 86 11 H 1S 0.00007 0.00000 -0.00002 -0.00003 -0.00004 87 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 88 12 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 89 2S -0.00006 0.00012 -0.00005 -0.00009 0.00007 90 2PX 0.00002 0.00000 0.00004 0.00013 -0.00014 91 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 92 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 93 3S 0.00046 -0.00084 0.00003 0.00021 0.00052 94 3PX -0.00026 0.00039 -0.00022 -0.00031 0.00031 95 3PY 0.00017 -0.00002 0.00017 -0.00004 0.00019 96 3PZ 0.00005 -0.00017 0.00006 -0.00029 0.00052 97 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 98 4YY 0.00000 0.00003 -0.00003 -0.00005 0.00005 99 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 100 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 101 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 102 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 103 13 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 104 2S 0.00007 -0.00007 0.00011 0.00031 -0.00036 105 14 H 1S -0.00003 0.00006 -0.00002 -0.00003 0.00004 106 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 107 15 C 1S -0.00001 0.00000 -0.00012 0.70230 -0.70210 108 2S -0.00001 0.00029 -0.00037 0.03461 -0.03561 109 2PX 0.00011 -0.00023 -0.00006 -0.00042 0.00032 110 2PY 0.00001 -0.00015 -0.00013 -0.00028 -0.00007 111 2PZ -0.00008 0.00021 0.00003 0.00052 -0.00061 112 3S 0.00072 -0.00196 0.00100 -0.00728 0.01890 113 3PX -0.00072 0.00087 -0.00084 -0.00005 0.00001 114 3PY -0.00015 0.00066 0.00051 0.00055 0.00447 115 3PZ 0.00064 -0.00082 0.00071 -0.00060 0.00249 116 4XX -0.00005 0.00009 0.00012 -0.00638 0.00611 117 4YY -0.00013 0.00006 -0.00003 -0.00643 0.00589 118 4ZZ -0.00006 0.00003 -0.00006 -0.00635 0.00607 119 4XY 0.00001 0.00008 -0.00004 0.00009 0.00004 120 4XZ 0.00003 -0.00006 -0.00017 -0.00020 0.00020 121 4YZ -0.00001 -0.00007 -0.00001 0.00008 -0.00001 122 16 H 1S 0.00005 0.00010 0.00006 -0.00027 0.00008 123 2S 0.00009 0.00003 0.00031 0.00163 -0.00089 124 17 C 1S 0.00001 0.00000 -0.00012 0.70176 0.70264 125 2S 0.00026 0.00013 -0.00037 0.03459 0.03563 126 2PX -0.00026 -0.00001 -0.00006 -0.00042 -0.00032 127 2PY 0.00014 0.00006 0.00013 0.00028 -0.00007 128 2PZ 0.00022 0.00003 0.00003 0.00052 0.00061 129 3S -0.00207 -0.00028 0.00100 -0.00726 -0.01891 130 3PX 0.00111 -0.00023 -0.00084 -0.00005 -0.00002 131 3PY -0.00065 -0.00018 -0.00051 -0.00056 0.00447 132 3PZ -0.00102 0.00019 0.00071 -0.00060 -0.00249 133 4XX 0.00010 0.00000 0.00012 -0.00638 -0.00611 134 4YY 0.00012 -0.00008 -0.00003 -0.00642 -0.00590 135 4ZZ 0.00005 -0.00004 -0.00006 -0.00634 -0.00607 136 4XY -0.00006 -0.00004 0.00004 -0.00009 0.00004 137 4XZ -0.00007 0.00000 -0.00017 -0.00020 -0.00020 138 4YZ 0.00006 0.00005 0.00001 -0.00008 -0.00001 139 18 H 1S 0.00007 0.00009 0.00006 -0.00027 -0.00008 140 2S -0.00002 0.00010 0.00031 0.00163 0.00089 141 19 O 1S 0.96349 0.23905 -0.00006 -0.00003 -0.00013 142 2S 0.02497 0.00627 0.00005 0.00011 -0.00031 143 2PX 0.00012 0.00002 0.00010 -0.00010 -0.00007 144 2PY -0.00086 -0.00019 0.00000 -0.00004 0.00003 145 2PZ -0.00030 -0.00007 -0.00005 0.00003 0.00003 146 3S 0.01283 0.00291 0.00094 -0.00008 0.00324 147 3PX 0.00031 0.00001 -0.00058 0.00043 0.00052 148 3PY -0.00035 -0.00018 0.00045 0.00072 -0.00023 149 3PZ -0.00022 0.00003 0.00039 0.00015 -0.00001 150 4XX -0.00798 -0.00198 -0.00014 -0.00015 -0.00034 151 4YY -0.00803 -0.00203 -0.00049 -0.00001 -0.00036 152 4ZZ -0.00797 -0.00193 0.00005 -0.00005 -0.00033 153 4XY -0.00003 0.00000 -0.00025 0.00004 0.00016 154 4XZ 0.00002 0.00002 0.00017 0.00030 0.00037 155 4YZ -0.00001 -0.00001 0.00004 -0.00014 -0.00014 156 20 O 1S -0.23904 0.96350 -0.00006 -0.00003 0.00013 157 2S -0.00613 0.02501 0.00005 0.00011 0.00031 158 2PX -0.00004 0.00012 0.00010 -0.00010 0.00007 159 2PY -0.00023 0.00084 0.00000 0.00004 0.00003 160 2PZ 0.00008 -0.00030 -0.00005 0.00003 -0.00003 161 3S -0.00342 0.01271 0.00094 -0.00008 -0.00324 162 3PX -0.00013 0.00028 -0.00058 0.00043 -0.00052 163 3PY -0.00001 0.00039 -0.00045 -0.00072 -0.00023 164 3PZ 0.00013 -0.00017 0.00039 0.00015 0.00001 165 4XX 0.00198 -0.00798 -0.00014 -0.00015 0.00034 166 4YY 0.00196 -0.00805 -0.00049 -0.00001 0.00036 167 4ZZ 0.00202 -0.00795 0.00005 -0.00005 0.00033 168 4XY -0.00001 0.00003 0.00025 -0.00004 0.00016 169 4XZ 0.00000 0.00003 0.00017 0.00030 -0.00037 170 4YZ 0.00000 0.00001 -0.00004 0.00014 -0.00014 171 21 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 172 2S 0.00019 0.00031 0.04865 -0.00053 0.00000 173 2PX 0.00014 0.00023 0.00093 0.00014 0.00000 174 2PY 0.00037 -0.00023 0.00000 0.00000 -0.00006 175 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 176 3S -0.00143 -0.00237 -0.01346 0.00269 0.00000 177 3PX -0.00042 -0.00070 -0.00021 0.00125 0.00000 178 3PY -0.00101 0.00061 0.00000 0.00000 -0.00003 179 3PZ 0.00006 0.00009 0.00041 -0.00115 0.00000 180 4XX 0.00008 0.00013 -0.00874 0.00018 0.00000 181 4YY 0.00019 0.00032 -0.00875 0.00004 0.00000 182 4ZZ 0.00001 0.00002 -0.00880 -0.00009 0.00000 183 4XY 0.00016 -0.00010 0.00000 0.00000 0.00004 184 4XZ -0.00003 -0.00005 -0.00006 -0.00017 0.00000 185 4YZ -0.00005 0.00003 0.00000 0.00000 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-0.023077 0.000197 -0.040455 0.005863 0.567548 -0.049077 8 H 0.000197 -0.000003 0.007059 -0.000146 -0.038392 -0.007911 9 C 0.371249 -0.053193 -0.024795 0.005622 -0.030123 -0.000116 10 H -0.034285 -0.000544 -0.005801 -0.000064 0.001825 -0.000002 11 H -0.037717 -0.001209 0.003488 -0.000185 0.000900 0.000016 12 C -0.035096 0.005215 -0.030112 -0.000116 -0.024797 0.005622 13 H 0.002203 -0.000109 0.001829 -0.000002 -0.005811 -0.000064 14 H 0.001631 -0.000165 0.000899 0.000016 0.003491 -0.000185 15 C -0.005100 0.000944 -0.027134 0.000247 -0.014275 0.000047 16 H 0.001566 -0.000045 0.001155 0.000012 -0.000241 -0.000105 17 C 0.108678 -0.008925 -0.014278 0.000046 -0.027142 0.000247 18 H -0.025388 0.000007 -0.000242 -0.000105 0.001156 0.000012 19 O -0.020441 0.000694 0.001626 0.000455 0.002497 -0.000013 20 O -0.000062 -0.000014 0.002491 -0.000013 0.001623 0.000455 21 C 0.001062 -0.000074 0.002092 0.000109 0.002094 0.000109 22 H 0.000223 0.000003 -0.000027 0.000087 -0.000027 0.000088 23 H -0.000104 0.000000 0.000173 0.000002 0.000173 0.000002 7 8 9 10 11 12 1 C -0.023077 0.000197 0.371249 -0.034285 -0.037717 -0.035096 2 H 0.000197 -0.000003 -0.053193 -0.000544 -0.001209 0.005215 3 C -0.040455 0.007059 -0.024795 -0.005801 0.003488 -0.030112 4 H 0.005863 -0.000146 0.005622 -0.000064 -0.000185 -0.000116 5 C 0.567548 -0.038392 -0.030123 0.001825 0.000900 -0.024797 6 H -0.049077 -0.007911 -0.000116 -0.000002 0.000016 0.005622 7 C 4.996761 0.361730 -0.035086 0.002208 0.001626 0.371229 8 H 0.361730 0.610151 0.005215 -0.000109 -0.000165 -0.053189 9 C -0.035086 0.005215 5.075088 0.368640 0.356903 0.329147 10 H 0.002208 -0.000109 0.368640 0.601476 -0.043453 -0.035153 11 H 0.001626 -0.000165 0.356903 -0.043453 0.625267 -0.028742 12 C 0.371229 -0.053189 0.329147 -0.035153 -0.028742 5.075079 13 H -0.034294 -0.000540 -0.035156 -0.010679 0.004713 0.368643 14 H -0.037700 -0.001214 -0.028746 0.004709 -0.011487 0.356918 15 C 0.108677 -0.008926 -0.008676 0.000388 0.000464 -0.016335 16 H -0.025383 0.000007 0.000177 0.000014 -0.000511 -0.002061 17 C -0.005095 0.000944 -0.016326 0.002106 -0.005292 -0.008677 18 H 0.001566 -0.000045 -0.002071 -0.000275 0.007918 0.000178 19 O -0.000064 -0.000014 0.000366 -0.000024 0.000142 0.000172 20 O -0.020446 0.000695 0.000171 -0.000001 -0.000004 0.000367 21 C 0.001062 -0.000074 0.000003 0.000000 -0.000011 0.000003 22 H 0.000223 0.000003 -0.000003 0.000000 -0.000001 -0.000003 23 H -0.000104 0.000000 0.000003 0.000000 0.000001 0.000003 13 14 15 16 17 18 1 C 0.002203 0.001631 -0.005100 0.001566 0.108678 -0.025388 2 H -0.000109 -0.000165 0.000944 -0.000045 -0.008925 0.000007 3 C 0.001829 0.000899 -0.027134 0.001155 -0.014278 -0.000242 4 H -0.000002 0.000016 0.000247 0.000012 0.000046 -0.000105 5 C -0.005811 0.003491 -0.014275 -0.000241 -0.027142 0.001156 6 H -0.000064 -0.000185 0.000047 -0.000105 0.000247 0.000012 7 C -0.034294 -0.037700 0.108677 -0.025383 -0.005095 0.001566 8 H -0.000540 -0.001214 -0.008926 0.000007 0.000944 -0.000045 9 C -0.035156 -0.028746 -0.008676 0.000177 -0.016326 -0.002071 10 H -0.010679 0.004709 0.000388 0.000014 0.002106 -0.000275 11 H 0.004713 -0.011487 0.000464 -0.000511 -0.005292 0.007918 12 C 0.368643 0.356918 -0.016335 -0.002061 -0.008677 0.000178 13 H 0.601471 -0.043446 0.002106 -0.000275 0.000388 0.000014 14 H -0.043446 0.625226 -0.005284 0.007907 0.000463 -0.000510 15 C 0.002106 -0.005284 4.925815 0.363412 0.511389 -0.045553 16 H -0.000275 0.007907 0.363412 0.566953 -0.045548 -0.000242 17 C 0.000388 0.000463 0.511389 -0.045548 4.925822 0.363412 18 H 0.000014 -0.000510 -0.045553 -0.000242 0.363412 0.566947 19 O -0.000001 -0.000004 -0.040898 0.002096 0.232652 -0.034865 20 O -0.000024 0.000142 0.232654 -0.034869 -0.040897 0.002094 21 C 0.000000 -0.000011 -0.062513 0.005512 -0.062517 0.005511 22 H 0.000000 -0.000001 0.005084 -0.000316 0.005088 -0.000316 23 H 0.000000 0.000001 0.005055 0.000721 0.005052 0.000721 19 20 21 22 23 1 C -0.020441 -0.000062 0.001062 0.000223 -0.000104 2 H 0.000694 -0.000014 -0.000074 0.000003 0.000000 3 C 0.001626 0.002491 0.002092 -0.000027 0.000173 4 H 0.000455 -0.000013 0.000109 0.000087 0.000002 5 C 0.002497 0.001623 0.002094 -0.000027 0.000173 6 H -0.000013 0.000455 0.000109 0.000088 0.000002 7 C -0.000064 -0.020446 0.001062 0.000223 -0.000104 8 H -0.000014 0.000695 -0.000074 0.000003 0.000000 9 C 0.000366 0.000171 0.000003 -0.000003 0.000003 10 H -0.000024 -0.000001 0.000000 0.000000 0.000000 11 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 12 C 0.000172 0.000367 0.000003 -0.000003 0.000003 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 C -0.040898 0.232654 -0.062513 0.005084 0.005055 16 H 0.002096 -0.034869 0.005512 -0.000316 0.000721 17 C 0.232652 -0.040897 -0.062517 0.005088 0.005052 18 H -0.034865 0.002094 0.005511 -0.000316 0.000721 19 O 8.198837 -0.046014 0.265679 -0.034083 -0.050471 20 O -0.046014 8.198888 0.265662 -0.034082 -0.050469 21 C 0.265679 0.265662 4.653402 0.370048 0.344924 22 H -0.034083 -0.034082 0.370048 0.603080 -0.067648 23 H -0.050471 -0.050469 0.344924 -0.067648 0.685951 Mulliken charges: 1 1 C -0.147908 2 H 0.124721 3 C -0.101581 4 H 0.123298 5 C -0.101609 6 H 0.123298 7 C -0.147908 8 H 0.124727 9 C -0.278294 10 H 0.149023 11 H 0.127340 12 C -0.278296 13 H 0.149032 14 H 0.127350 15 C 0.078413 16 H 0.160065 17 C 0.078410 18 H 0.160073 19 O -0.478324 20 O -0.478349 21 C 0.207926 22 H 0.152577 23 H 0.126016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023187 3 C 0.021717 5 C 0.021689 7 C -0.023180 9 C -0.001931 12 C -0.001914 15 C 0.238478 17 C 0.238483 19 O -0.478324 20 O -0.478349 21 C 0.486519 Electronic spatial extent (au): = 1485.1613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3031 ZZ= -62.1438 XY= -0.0008 XZ= -2.8243 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0008 XZ= -2.8243 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7695 YYY= 0.0014 ZZZ= -0.9036 XYY= 4.0792 XXY= 0.0014 XXZ= 0.4498 XZZ= -11.0204 YZZ= 0.0003 YYZ= -2.8064 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8914 YYYY= -453.5192 ZZZZ= -374.8216 XXXY= -0.0046 XXXZ= -18.8580 YYYX= 0.0007 YYYZ= 0.0000 ZZZX= -10.3952 ZZZY= 0.0049 XXYY= -281.2205 XXZZ= -255.2266 YYZZ= -134.5008 XXYZ= -0.0055 YYXZ= -1.1865 ZZXY= -0.0007 N-N= 6.491464028508D+02 E-N=-2.463400553916D+03 KE= 4.958693189828D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168154 29.026258 2 O -19.168144 29.026361 3 O -10.286021 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881677 7 O -10.185614 15.887770 8 O -10.184998 15.891197 9 O -10.184982 15.885217 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102114 2.290471 13 O -1.006409 2.783781 14 O -0.830584 1.393776 15 O -0.761100 1.732926 16 O -0.735993 1.473514 17 O -0.729959 1.511908 18 O -0.641463 1.871433 19 O -0.607852 1.696714 20 O -0.606735 1.505182 21 O -0.585295 1.405903 22 O -0.528811 1.344190 23 O -0.500669 1.235647 24 O -0.494694 0.988535 25 O -0.470844 1.372457 26 O -0.453095 1.129732 27 O -0.451442 1.558031 28 O -0.439881 1.455849 29 O -0.408474 1.373782 30 O -0.397518 1.222881 31 O -0.388484 1.335242 32 O -0.379533 1.738012 33 O -0.362682 1.577329 34 O -0.351212 2.030400 35 O -0.345827 1.372143 36 O -0.328504 2.080157 37 O -0.322522 1.474585 38 O -0.317248 1.376128 39 O -0.274651 1.485685 40 O -0.196483 1.364446 41 O -0.190515 1.731282 42 V -0.004620 1.485930 43 V 0.015433 1.609509 44 V 0.081001 0.915246 45 V 0.109309 1.687697 46 V 0.112676 1.183763 47 V 0.119651 0.934083 48 V 0.130578 1.027776 49 V 0.133834 1.168538 50 V 0.145665 1.769720 51 V 0.154506 1.476254 52 V 0.169648 1.340514 53 V 0.171652 1.165960 54 V 0.175192 1.480741 55 V 0.180018 1.674003 56 V 0.197235 1.280002 57 V 0.202998 1.210213 58 V 0.212507 2.247405 59 V 0.242897 1.377366 60 V 0.243186 1.426354 61 V 0.247894 1.298383 62 V 0.305768 1.659867 63 V 0.317430 1.461577 64 V 0.328674 1.784379 65 V 0.375845 2.420536 66 V 0.435524 1.974852 67 V 0.470780 1.836055 68 V 0.482679 1.849515 69 V 0.487319 1.723777 70 V 0.505735 1.943563 71 V 0.530409 2.089188 72 V 0.534097 2.108721 73 V 0.546823 2.682784 74 V 0.570173 2.010602 75 V 0.573647 2.105167 76 V 0.582498 1.892960 77 V 0.582920 2.333099 78 V 0.605968 2.037502 79 V 0.626449 1.941506 80 V 0.646686 2.544751 81 V 0.651716 2.585746 82 V 0.680283 2.396469 83 V 0.691774 2.207474 84 V 0.725479 2.419981 85 V 0.738151 2.502927 86 V 0.747105 2.102223 87 V 0.763057 2.595399 88 V 0.804861 2.689975 89 V 0.813027 2.493342 90 V 0.824740 2.636222 91 V 0.835676 2.550314 92 V 0.847814 2.543858 93 V 0.849115 2.717467 94 V 0.859113 2.467560 95 V 0.866605 2.758921 96 V 0.882298 2.477139 97 V 0.888054 2.763386 98 V 0.891083 2.716578 99 V 0.897250 2.421023 100 V 0.904018 2.640409 101 V 0.919499 2.645891 102 V 0.950551 2.581716 103 V 0.962274 2.723169 104 V 0.973370 2.502659 105 V 0.985606 2.701842 106 V 1.011354 2.626837 107 V 1.053433 2.444096 108 V 1.076114 2.863430 109 V 1.120432 2.670285 110 V 1.129669 2.448787 111 V 1.140317 2.491352 112 V 1.148104 2.912376 113 V 1.199612 2.731542 114 V 1.202988 2.410101 115 V 1.251519 2.443013 116 V 1.289963 2.614486 117 V 1.314328 3.088343 118 V 1.329321 2.513745 119 V 1.399918 2.550925 120 V 1.415035 2.593788 121 V 1.441398 2.613806 122 V 1.462976 2.614749 123 V 1.486726 2.665674 124 V 1.533138 2.751274 125 V 1.563859 2.815542 126 V 1.584156 2.784685 127 V 1.629000 2.826469 128 V 1.644023 2.794671 129 V 1.679859 2.875098 130 V 1.732425 2.883872 131 V 1.746849 2.873359 132 V 1.759802 3.108718 133 V 1.792158 3.008163 134 V 1.857995 3.081153 135 V 1.870896 3.167627 136 V 1.893810 3.375221 137 V 1.898637 3.266050 138 V 1.944171 3.272844 139 V 1.961286 3.454037 140 V 1.963137 3.439919 141 V 1.988871 3.731256 142 V 2.013165 3.677567 143 V 2.015462 3.676357 144 V 2.023244 3.500485 145 V 2.059255 3.569060 146 V 2.077816 3.498419 147 V 2.098808 3.469734 148 V 2.113563 3.535451 149 V 2.181240 3.674434 150 V 2.183729 3.631557 151 V 2.237843 3.551371 152 V 2.261895 3.625868 153 V 2.278220 3.580920 154 V 2.279622 3.533973 155 V 2.316282 3.724483 156 V 2.318616 3.591511 157 V 2.372397 3.754118 158 V 2.414592 3.847203 159 V 2.448605 3.809405 160 V 2.459893 3.794914 161 V 2.464067 3.874414 162 V 2.482331 3.840173 163 V 2.510890 4.035286 164 V 2.550417 3.953411 165 V 2.590780 4.382871 166 V 2.633657 4.414814 167 V 2.648744 4.252935 168 V 2.674130 4.230540 169 V 2.691908 4.389546 170 V 2.701511 4.314829 171 V 2.754758 4.306827 172 V 2.767593 4.287618 173 V 2.803451 4.638535 174 V 2.888683 4.501877 175 V 2.896749 4.660075 176 V 2.943395 4.756901 177 V 3.132757 4.935425 178 V 3.137587 4.878536 179 V 4.011886 10.923891 180 V 4.124318 10.774108 181 V 4.127733 10.127389 182 V 4.223121 10.317916 183 V 4.288359 10.231821 184 V 4.360763 10.435631 185 V 4.379907 10.329711 186 V 4.448624 10.394581 187 V 4.509003 10.502713 188 V 4.603257 10.567478 189 V 4.870954 11.529660 Total kinetic energy from orbitals= 4.958693189828D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RB3LYP|6-31G(d)|C9H12O2|CN1314|09-F eb-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-1.1081928193,-1.3660187102,0.3589205538|H,-0.9711534389,-2.445035 9222,0.3069069649|C,-0.7850973659,-0.7048741073,1.5296246462|H,-0.3183 294566,-1.2442671859,2.3499419905|C,-0.7845481145,0.7065610217,1.52892 13923|H,-0.3173305481,1.2464154154,2.348679379|C,-1.1072749511,1.36676 4351,0.3575833943|H,-0.9695205525,2.4456359286,0.3044808647|C,-2.11586 03344,-0.778599371,-0.6073309448|H,-3.1132232706,-1.1394147918,-0.3204 967894|H,-1.9446382928,-1.1718670087,-1.6184386697|C,-2.1156334095,0.7 790618125,-0.6077815199|H,-3.1127156753,1.1403363262,-0.3205492059|H,- 1.9448844151,1.1716729943,-1.6192186008|C,0.7165118974,0.6908913192,-0 .8719224936|H,0.3884249944,1.344920912,-1.6681878053|C,0.7162670018,-0 .6925046804,-0.8709829056|H,0.3880116371,-1.3475333773,-1.6663549651|O ,1.7802077707,-1.1444940206,-0.0939765071|O,1.7807656983,1.1436083131, -0.0957135353|C,2.5787852935,-0.0004610933,0.1730100211|H,2.8773008701 ,0.0002692042,1.2250467486|H,3.4675314813,-0.0012003295,-0.482818013|| Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=5.659e-009|RMS F=3.370e-006|Dipole=-0.0624569,-0.0003554,-0.4248577|Quadrupole=0.4512 954,-1.7111474,1.259852,0.0003999,2.1264574,0.001966|PG=C01 [X(C9H12O2 )]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 41 minutes 29.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 17:47:59 2017. 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1081928193,-1.3660187102,0.3589205538 H,0,-0.9711534389,-2.4450359222,0.3069069649 C,0,-0.7850973659,-0.7048741073,1.5296246462 H,0,-0.3183294566,-1.2442671859,2.3499419905 C,0,-0.7845481145,0.7065610217,1.5289213923 H,0,-0.3173305481,1.2464154154,2.348679379 C,0,-1.1072749511,1.366764351,0.3575833943 H,0,-0.9695205525,2.4456359286,0.3044808647 C,0,-2.1158603344,-0.778599371,-0.6073309448 H,0,-3.1132232706,-1.1394147918,-0.3204967894 H,0,-1.9446382928,-1.1718670087,-1.6184386697 C,0,-2.1156334095,0.7790618125,-0.6077815199 H,0,-3.1127156753,1.1403363262,-0.3205492059 H,0,-1.9448844151,1.1716729943,-1.6192186008 C,0,0.7165118974,0.6908913192,-0.8719224936 H,0,0.3884249944,1.344920912,-1.6681878053 C,0,0.7162670018,-0.6925046804,-0.8709829056 H,0,0.3880116371,-1.3475333773,-1.6663549651 O,0,1.7802077707,-1.1444940206,-0.0939765071 O,0,1.7807656983,1.1436083131,-0.0957135353 C,0,2.5787852935,-0.0004610933,0.1730100211 H,0,2.8773008701,0.0002692042,1.2250467486 H,0,3.4675314813,-0.0012003295,-0.482818013 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5146 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.3011 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4114 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0871 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.301 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0987 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3834 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.3928 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0003 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.948 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 99.481 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 120.6722 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 97.3143 calculate D2E/DX2 analytically ! ! A6 A(9,1,17) 94.1862 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.1301 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.5418 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 119.7618 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 119.7622 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.5406 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.1319 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 119.001 calculate D2E/DX2 analytically ! ! A14 A(5,7,12) 120.6655 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 97.3195 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.9491 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 99.4793 calculate D2E/DX2 analytically ! ! A18 A(12,7,15) 94.1942 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 108.0599 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 110.1639 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 112.825 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3228 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.184 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9635 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.8257 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 108.0563 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 110.1659 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1841 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9624 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.3246 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 88.5863 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.0511 calculate D2E/DX2 analytically ! ! A33 A(7,15,20) 102.2611 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 127.2463 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 116.46 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 108.9523 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 107.0496 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 88.5762 calculate D2E/DX2 analytically ! ! A39 A(1,17,19) 102.2686 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 127.2487 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 108.9506 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 116.4624 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 105.8387 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 105.8361 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2929 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5612 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.8899 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5601 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.8915 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5833 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 5.4531 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 171.1526 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 161.0166 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -33.2839 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) -99.678 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) 66.0214 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 66.9773 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -47.5948 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -172.2101 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -89.2958 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 156.1321 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 31.5169 calculate D2E/DX2 analytically ! ! D13 D(17,1,9,10) 169.6448 calculate D2E/DX2 analytically ! ! D14 D(17,1,9,11) 55.0727 calculate D2E/DX2 analytically ! ! D15 D(17,1,9,12) -69.5426 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) -178.242 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) 53.0265 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,19) -63.766 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) -57.111 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) 174.1575 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,19) 57.365 calculate D2E/DX2 analytically ! ! D22 D(9,1,17,15) 64.5628 calculate D2E/DX2 analytically ! ! D23 D(9,1,17,18) -64.1688 calculate D2E/DX2 analytically ! ! D24 D(9,1,17,19) 179.0387 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -165.7512 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0069 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0022 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 165.7603 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -171.1595 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,12) 33.2896 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) -66.0269 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -5.4555 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,12) -161.0064 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) 99.677 calculate D2E/DX2 analytically ! ! D35 D(5,7,12,9) -31.5634 calculate D2E/DX2 analytically ! ! D36 D(5,7,12,13) 89.2474 calculate D2E/DX2 analytically ! ! D37 D(5,7,12,14) -156.1793 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) 172.1758 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) -67.0134 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) 47.5599 calculate D2E/DX2 analytically ! ! D41 D(15,7,12,9) 69.5059 calculate D2E/DX2 analytically ! ! D42 D(15,7,12,13) -169.6833 calculate D2E/DX2 analytically ! ! D43 D(15,7,12,14) -55.11 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) -174.1866 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) 57.0802 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,20) -57.3949 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) -53.0538 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) 178.213 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,20) 63.7379 calculate D2E/DX2 analytically ! ! D50 D(12,7,15,16) 64.1441 calculate D2E/DX2 analytically ! ! D51 D(12,7,15,17) -64.589 calculate D2E/DX2 analytically ! ! D52 D(12,7,15,20) -179.0642 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,7) 0.031 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) -120.1345 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) 124.2104 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 120.2003 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0349 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -115.6202 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -124.1462 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 115.6884 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0333 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) 0.0175 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) 101.5862 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,19) -109.8778 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) -101.5649 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0038 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 148.5398 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,1) 109.9056 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -148.5257 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0103 calculate D2E/DX2 analytically ! ! D71 D(7,15,20,21) 123.7864 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) -141.6271 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) 10.7138 calculate D2E/DX2 analytically ! ! D74 D(1,17,19,21) -123.8043 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) -10.7306 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) 141.6162 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) 17.2719 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) 136.1367 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) -102.1733 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -17.2652 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -136.1307 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 102.179 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108193 -1.366019 0.358921 2 1 0 -0.971153 -2.445036 0.306907 3 6 0 -0.785097 -0.704874 1.529625 4 1 0 -0.318329 -1.244267 2.349942 5 6 0 -0.784548 0.706561 1.528921 6 1 0 -0.317331 1.246415 2.348679 7 6 0 -1.107275 1.366764 0.357583 8 1 0 -0.969521 2.445636 0.304481 9 6 0 -2.115860 -0.778599 -0.607331 10 1 0 -3.113223 -1.139415 -0.320497 11 1 0 -1.944638 -1.171867 -1.618439 12 6 0 -2.115633 0.779062 -0.607782 13 1 0 -3.112716 1.140336 -0.320549 14 1 0 -1.944884 1.171673 -1.619219 15 6 0 0.716512 0.690891 -0.871922 16 1 0 0.388425 1.344921 -1.668188 17 6 0 0.716267 -0.692505 -0.870983 18 1 0 0.388012 -1.347533 -1.666355 19 8 0 1.780208 -1.144494 -0.093977 20 8 0 1.780766 1.143608 -0.095714 21 6 0 2.578785 -0.000461 0.173010 22 1 0 2.877301 0.000269 1.225047 23 1 0 3.467531 -0.001200 -0.482818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088928 0.000000 3 C 1.382769 2.134905 0.000000 4 H 2.145431 2.458051 1.087078 0.000000 5 C 2.401923 3.385366 1.411435 2.167294 0.000000 6 H 3.377783 4.268856 2.167300 2.490683 1.087078 7 C 2.732784 3.814567 2.401909 3.377782 1.382770 8 H 3.814565 4.890673 3.385366 4.268881 2.134912 9 C 1.514628 2.218828 2.518520 3.491909 2.922613 10 H 2.129109 2.585874 3.005319 3.866997 3.500100 11 H 2.155756 2.505112 3.387170 4.289308 3.844500 12 C 2.559457 3.541369 2.922481 4.009026 2.518441 13 H 3.280489 4.223137 3.499393 4.541635 3.004841 14 H 3.324600 4.211733 3.844704 4.923077 3.387255 15 C 3.012541 3.751252 3.157597 3.898223 2.831515 16 H 3.701112 4.484777 3.975527 4.832056 3.464805 17 C 2.301073 2.702994 2.831460 3.427709 3.157431 18 H 2.518077 2.635451 3.464604 4.079243 3.975423 19 O 2.932072 3.069545 3.067595 3.222817 3.555021 20 O 3.853700 4.540213 3.555596 4.011157 3.067782 21 C 3.936130 4.312301 3.694903 3.831365 3.694643 22 H 4.301288 4.651139 3.742079 3.609198 3.741701 23 H 4.848557 5.128150 4.757093 4.889017 4.756911 6 7 8 9 10 6 H 0.000000 7 C 2.145451 0.000000 8 H 2.458095 1.088926 0.000000 9 C 4.009163 2.559471 3.541354 0.000000 10 H 4.542434 3.280938 4.223582 1.098724 0.000000 11 H 4.922829 3.324228 4.211271 1.098324 1.746796 12 C 3.491844 1.514632 2.218844 1.557661 2.181346 13 H 3.866550 2.129067 2.586069 2.181348 2.279751 14 H 4.289374 2.155782 2.504982 2.203795 2.897037 15 C 3.427786 2.301019 2.702917 3.201834 4.280299 16 H 4.079585 2.518203 2.635718 3.450536 4.499971 17 C 3.897943 3.012519 3.751203 2.845676 3.894581 18 H 4.831830 3.701300 4.485000 2.777516 3.756766 19 O 4.010322 3.853295 4.539692 3.946740 4.898674 20 O 3.222985 2.931903 3.069121 4.374966 5.404984 21 C 3.830891 3.935786 4.311746 4.822253 5.825781 22 H 3.608476 4.300773 4.650301 5.375491 6.290784 23 H 4.888671 4.848346 5.127795 5.638627 6.680435 11 12 13 14 15 11 H 0.000000 12 C 2.203813 0.000000 13 H 2.897448 1.098724 0.000000 14 H 2.343540 1.098319 1.746813 0.000000 15 C 3.332998 2.845802 3.894740 2.805821 0.000000 16 H 3.432183 2.777583 3.757123 2.340245 1.081404 17 C 2.805155 3.202256 4.280583 3.334178 1.383396 18 H 2.339746 3.451264 4.500642 3.433806 2.212286 19 O 4.024825 4.375116 5.404858 4.644061 2.259488 20 O 4.643140 3.946775 4.898645 4.025211 1.392871 21 C 5.004282 4.822329 5.825650 5.004954 2.244530 22 H 5.719302 5.375423 6.290383 5.719747 3.089215 23 H 5.652581 5.638808 6.680501 5.653431 2.863303 16 17 18 19 20 16 H 0.000000 17 C 2.212266 0.000000 18 H 2.692455 1.081402 0.000000 19 O 3.257666 1.392840 2.109931 0.000000 20 O 2.109932 2.259538 3.257678 2.288103 0.000000 21 C 3.161920 2.244509 3.161860 1.420500 1.420543 22 H 4.046406 3.089230 4.046398 2.062503 2.062528 23 H 3.563431 2.863220 3.563259 2.074941 2.074998 21 22 23 21 C 0.000000 22 H 1.093569 0.000000 23 H 1.104527 1.806980 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103022 1.366431 0.286681 2 1 0 0.964308 2.445385 0.237887 3 6 0 0.813793 0.706023 1.466621 4 1 0 0.370632 1.245884 2.299625 5 6 0 0.813537 -0.705412 1.466892 6 1 0 0.370150 -1.244799 2.300083 7 6 0 1.102672 -1.366352 0.287226 8 1 0 0.963691 -2.445288 0.238830 9 6 0 2.082684 0.778554 -0.707684 10 1 0 3.087785 1.139767 -0.449826 11 1 0 1.882437 1.171094 -1.713730 12 6 0 2.082790 -0.779107 -0.707070 13 1 0 3.087782 -1.139983 -0.448316 14 1 0 1.883181 -1.172446 -1.712925 15 6 0 -0.755787 -0.691691 -0.889909 16 1 0 -0.450535 -1.346199 -1.694815 17 6 0 -0.755822 0.691706 -0.889916 18 1 0 -0.450666 1.346256 -1.694823 19 8 0 -1.797134 1.144012 -0.083013 20 8 0 -1.797234 -1.144091 -0.083180 21 6 0 -2.587469 0.000001 0.207551 22 1 0 -2.855679 -0.000069 1.267719 23 1 0 -3.494665 0.000111 -0.422510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534180 0.9990590 0.9274354 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.084409665879 2.582180704875 0.541747722863 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.084409665879 2.582180704875 0.541747722863 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.084409665879 2.582180704875 0.541747722863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.084409665879 2.582180704875 0.541747722863 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.822277169931 4.621107497930 0.449541906880 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.822277169931 4.621107497930 0.449541906880 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 1.537845706780 1.334190868324 2.771511631417 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 8 SP 3 bf 19 - 22 1.537845706780 1.334190868324 2.771511631417 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 9 SP 1 bf 23 - 26 1.537845706780 1.334190868324 2.771511631417 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 1.537845706780 1.334190868324 2.771511631417 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.700392534891 2.354379372082 4.345662082703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.700392534891 2.354379372082 4.345662082703 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 1.537361706270 -1.333035419589 2.772023976717 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 1.537361706270 -1.333035419589 2.772023976717 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 1.537361706270 -1.333035419589 2.772023976717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 1.537361706270 -1.333035419589 2.772023976717 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.699481219871 -2.352329443763 4.346526964802 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.699481219871 -2.352329443763 4.346526964802 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 2.083748871983 -2.582031625753 0.542778027256 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 20 SP 3 bf 53 - 56 2.083748871983 -2.582031625753 0.542778027256 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 21 SP 1 bf 57 - 60 2.083748871983 -2.582031625753 0.542778027256 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 2.083748871983 -2.582031625753 0.542778027256 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.821111232967 -4.620924313191 0.451322757834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.821111232967 -4.620924313191 0.451322757834 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.935702533192 1.471253547911 -1.337328027002 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 26 SP 3 bf 70 - 73 3.935702533192 1.471253547911 -1.337328027002 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 27 SP 1 bf 74 - 77 3.935702533192 1.471253547911 -1.337328027002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.935702533192 1.471253547911 -1.337328027002 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 5.835068906018 2.153848212278 -0.850048332510 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 5.835068906018 2.153848212278 -0.850048332510 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 3.557291104908 2.213047098660 -3.238479554041 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 3.557291104908 2.213047098660 -3.238479554041 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.935902383561 -1.472299415816 -1.336168240435 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 C12 Shell 34 SP 3 bf 89 - 92 3.935902383561 -1.472299415816 -1.336168240435 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 C12 Shell 35 SP 1 bf 93 - 96 3.935902383561 -1.472299415816 -1.336168240435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.935902383561 -1.472299415816 -1.336168240435 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 5.835062850225 -2.154256214617 -0.847194732731 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 5.835062850225 -2.154256214617 -0.847194732731 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 3.558696079100 -2.215601474339 -3.236959208208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 3.558696079100 -2.215601474339 -3.236959208208 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -1.428230806618 -1.307105736588 -1.681684910754 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 C15 Shell 42 SP 3 bf 108 - 111 -1.428230806618 -1.307105736588 -1.681684910754 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 C15 Shell 43 SP 1 bf 112 - 115 -1.428230806618 -1.307105736588 -1.681684910754 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -1.428230806618 -1.307105736588 -1.681684910754 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.851386848281 -2.543947666942 -3.202736638032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.851386848281 -2.543947666942 -3.202736638032 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -1.428297152551 1.307134479063 -1.681698356463 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 C17 Shell 48 SP 3 bf 125 - 128 -1.428297152551 1.307134479063 -1.681698356463 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 C17 Shell 49 SP 1 bf 129 - 132 -1.428297152551 1.307134479063 -1.681698356463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -1.428297152551 1.307134479063 -1.681698356463 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.851635271297 2.544054797843 -3.202751530476 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 -0.851635271297 2.544054797843 -3.202751530476 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396090401221 2.161869594571 -0.156872103426 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 -3.396090401221 2.161869594571 -0.156872103426 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 -3.396090401221 2.161869594571 -0.156872103426 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396090401221 2.161869594571 -0.156872103426 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396279362365 -2.162018539137 -0.157187203358 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 -3.396279362365 -2.162018539137 -0.157187203358 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 -3.396279362365 -2.162018539137 -0.157187203358 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396279362365 -2.162018539137 -0.157187203358 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889607834890 0.000001652651 0.392214345381 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 -4.889607834890 0.000001652651 0.392214345381 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 -4.889607834890 0.000001652651 0.392214345381 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889607834890 0.000001652651 0.392214345381 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.396452034151 -0.000130560120 2.395641830287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.396452034151 -0.000130560120 2.395641830287 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.603959277130 0.000209920240 -0.798428106113 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.603959277130 0.000209920240 -0.798428106113 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 649.1464028508 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: "\\icnas3.cc.ic.ac.uk\cn1314\TS_Comp_LAB\Exercise_2\TS_endo_b3lyp_TS_33.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=164757679. 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) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-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. 57 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= 6.78D-13 9.58D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.32D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -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 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 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 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84912 0.85911 0.86660 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 -- 1.05343 1.07611 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67986 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 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0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00009 -0.00022 -0.00001 172 2S -0.00002 0.00026 0.00486 0.01278 0.00044 173 2PX -0.00021 0.00430 0.00280 0.01955 0.00092 174 2PY -0.00042 0.00845 0.01805 0.02363 0.00241 175 2PZ -0.00003 0.00060 0.00094 0.00265 -0.00034 176 3S 0.00108 -0.01635 0.00313 0.01024 0.00013 177 3PX 0.00011 -0.00140 -0.00042 0.00691 0.00126 178 3PY -0.00016 0.00080 0.00862 0.00069 0.00081 179 3PZ 0.00004 -0.00043 0.00130 0.00105 0.00482 180 4XX 0.00001 -0.00014 -0.00045 0.00103 0.00029 181 4YY -0.00008 0.00203 0.00292 -0.00052 0.00023 182 4ZZ 0.00000 -0.00023 -0.00012 -0.00029 0.00016 183 4XY -0.00009 0.00192 0.00030 0.00429 0.00063 184 4XZ 0.00000 0.00007 0.00014 0.00043 0.00060 185 4YZ -0.00001 0.00021 0.00065 0.00050 0.00100 186 22 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 187 2S 0.00008 -0.00109 0.00071 -0.00113 -0.00457 188 23 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 189 2S 0.00001 -0.00042 -0.00591 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4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 187 2S -0.00660 0.00501 -0.00346 -0.01727 -0.00005 188 23 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 189 2S 0.00071 -0.02469 -0.00360 -0.00542 0.00050 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 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 0.00189 -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 0.00006 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 187 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 188 23 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 189 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 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 -0.00195 0.03454 0.00450 0.00000 0.09811 187 2S -0.00120 0.01835 0.00137 0.00000 0.05860 188 23 H 1S -0.00180 0.03145 0.06350 0.00000 0.03566 189 2S -0.00075 0.01103 0.03863 0.00000 0.02490 176 177 178 179 180 176 3S 0.23163 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 0.03952 0.00464 0.00000 0.04427 -0.00138 187 2S 0.02207 0.00351 0.00000 0.03579 -0.00403 188 23 H 1S 0.04236 0.02814 0.00000 0.01372 0.00400 189 2S 0.02201 0.01757 0.00000 0.00989 0.00634 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 187 2S -0.00220 0.00715 0.00000 0.00041 0.00000 188 23 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 189 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 186 187 188 189 186 22 H 1S 0.22384 187 2S 0.11188 0.15548 188 23 H 1S -0.00071 -0.01130 0.22403 189 2S -0.01252 -0.04313 0.12518 0.21156 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60224 4 2PY 0.72573 5 2PZ 0.69721 6 3S 0.58677 7 3PX 0.33975 8 3PY 0.24542 9 3PZ 0.24615 10 4XX -0.01607 11 4YY 0.01166 12 4ZZ -0.00554 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 H 1S 0.53316 17 2S 0.34212 18 3 C 1S 1.99196 19 2S 0.70788 20 2PX 0.60695 21 2PY 0.74878 22 2PZ 0.72130 23 3S 0.49775 24 3PX 0.40282 25 3PY 0.20002 26 3PZ 0.21531 27 4XX -0.01975 28 4YY 0.00166 29 4ZZ 0.00312 30 4XY 0.00646 31 4XZ 0.00532 32 4YZ 0.01200 33 4 H 1S 0.53326 34 2S 0.34344 35 5 C 1S 1.99196 36 2S 0.70787 37 2PX 0.60697 38 2PY 0.74878 39 2PZ 0.72128 40 3S 0.49776 41 3PX 0.40281 42 3PY 0.20001 43 3PZ 0.21534 44 4XX -0.01974 45 4YY 0.00166 46 4ZZ 0.00313 47 4XY 0.00646 48 4XZ 0.00532 49 4YZ 0.01200 50 6 H 1S 0.53326 51 2S 0.34345 52 7 C 1S 1.99262 53 2S 0.70375 54 2PX 0.60228 55 2PY 0.72574 56 2PZ 0.69715 57 3S 0.58679 58 3PX 0.33966 59 3PY 0.24544 60 3PZ 0.24620 61 4XX -0.01606 62 4YY 0.01166 63 4ZZ -0.00554 64 4XY 0.00345 65 4XZ 0.00783 66 4YZ 0.00693 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70887 72 2PY 0.68425 73 2PZ 0.71023 74 3S 0.58576 75 3PX 0.31162 76 3PY 0.27241 77 3PZ 0.30475 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00714 82 4XZ 0.00535 83 4YZ 0.00751 84 10 H 1S 0.52925 85 2S 0.32172 86 11 H 1S 0.53342 87 2S 0.33924 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71025 93 3S 0.58576 94 3PX 0.31162 95 3PY 0.27243 96 3PZ 0.30474 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.52925 104 2S 0.32172 105 14 H 1S 0.53342 106 2S 0.33923 107 15 C 1S 1.99220 108 2S 0.70368 109 2PX 0.60644 110 2PY 0.75457 111 2PZ 0.64392 112 3S 0.48907 113 3PX 0.27371 114 3PY 0.17607 115 3PZ 0.24781 116 4XX -0.00673 117 4YY 0.00492 118 4ZZ -0.00147 119 4XY 0.01212 120 4XZ 0.01183 121 4YZ 0.01347 122 16 H 1S 0.52886 123 2S 0.31107 124 17 C 1S 1.99220 125 2S 0.70368 126 2PX 0.60644 127 2PY 0.75458 128 2PZ 0.64392 129 3S 0.48906 130 3PX 0.27374 131 3PY 0.17607 132 3PZ 0.24778 133 4XX -0.00674 134 4YY 0.00492 135 4ZZ -0.00147 136 4XY 0.01211 137 4XZ 0.01183 138 4YZ 0.01347 139 18 H 1S 0.52886 140 2S 0.31107 141 19 O 1S 1.99235 142 2S 0.89848 143 2PX 0.90463 144 2PY 0.96626 145 2PZ 1.04401 146 3S 1.01129 147 3PX 0.48633 148 3PY 0.56110 149 3PZ 0.60064 150 4XX 0.00299 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 0.89849 158 2PX 0.90461 159 2PY 0.96622 160 2PZ 1.04404 161 3S 1.01132 162 3PX 0.48633 163 3PY 0.56109 164 3PZ 0.60068 165 4XX 0.00299 166 4YY -0.00141 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67632 174 2PY 0.53364 175 2PZ 0.77482 176 3S 0.44897 177 3PX 0.18880 178 3PY 0.10122 179 3PZ 0.28845 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 0.54105 187 2S 0.30638 188 23 H 1S 0.54065 189 2S 0.33334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996727 0.361726 0.567578 -0.049075 -0.040450 0.005862 2 H 0.361726 0.610161 -0.038390 -0.007911 0.007059 -0.000146 3 C 0.567578 -0.038390 4.863705 0.366953 0.513836 -0.050070 4 H -0.049075 -0.007911 0.366953 0.612036 -0.050071 -0.007056 5 C -0.040450 0.007059 0.513836 -0.050071 4.863779 0.366955 6 H 0.005862 -0.000146 -0.050070 -0.007056 0.366955 0.612034 7 C -0.023077 0.000197 -0.040455 0.005863 0.567548 -0.049077 8 H 0.000197 -0.000003 0.007059 -0.000146 -0.038392 -0.007911 9 C 0.371249 -0.053193 -0.024795 0.005622 -0.030123 -0.000116 10 H -0.034285 -0.000544 -0.005801 -0.000064 0.001825 -0.000002 11 H -0.037717 -0.001209 0.003488 -0.000185 0.000900 0.000016 12 C -0.035096 0.005215 -0.030112 -0.000116 -0.024797 0.005622 13 H 0.002203 -0.000109 0.001829 -0.000002 -0.005811 -0.000064 14 H 0.001631 -0.000165 0.000899 0.000016 0.003491 -0.000185 15 C -0.005100 0.000944 -0.027134 0.000247 -0.014275 0.000047 16 H 0.001566 -0.000045 0.001155 0.000012 -0.000241 -0.000105 17 C 0.108678 -0.008925 -0.014278 0.000046 -0.027142 0.000247 18 H -0.025388 0.000007 -0.000242 -0.000105 0.001156 0.000012 19 O -0.020441 0.000694 0.001626 0.000455 0.002497 -0.000013 20 O -0.000062 -0.000014 0.002491 -0.000013 0.001623 0.000455 21 C 0.001062 -0.000074 0.002092 0.000109 0.002094 0.000109 22 H 0.000223 0.000003 -0.000027 0.000087 -0.000027 0.000088 23 H -0.000104 0.000000 0.000173 0.000002 0.000173 0.000002 7 8 9 10 11 12 1 C -0.023077 0.000197 0.371249 -0.034285 -0.037717 -0.035096 2 H 0.000197 -0.000003 -0.053193 -0.000544 -0.001209 0.005215 3 C -0.040455 0.007059 -0.024795 -0.005801 0.003488 -0.030112 4 H 0.005863 -0.000146 0.005622 -0.000064 -0.000185 -0.000116 5 C 0.567548 -0.038392 -0.030123 0.001825 0.000900 -0.024797 6 H -0.049077 -0.007911 -0.000116 -0.000002 0.000016 0.005622 7 C 4.996761 0.361730 -0.035086 0.002208 0.001626 0.371229 8 H 0.361730 0.610151 0.005215 -0.000109 -0.000165 -0.053189 9 C -0.035086 0.005215 5.075088 0.368640 0.356903 0.329147 10 H 0.002208 -0.000109 0.368640 0.601476 -0.043453 -0.035153 11 H 0.001626 -0.000165 0.356903 -0.043453 0.625267 -0.028742 12 C 0.371229 -0.053189 0.329147 -0.035153 -0.028742 5.075079 13 H -0.034294 -0.000540 -0.035156 -0.010679 0.004713 0.368643 14 H -0.037700 -0.001214 -0.028746 0.004709 -0.011487 0.356918 15 C 0.108677 -0.008926 -0.008676 0.000388 0.000464 -0.016335 16 H -0.025383 0.000007 0.000177 0.000014 -0.000511 -0.002061 17 C -0.005095 0.000944 -0.016326 0.002106 -0.005292 -0.008677 18 H 0.001566 -0.000045 -0.002071 -0.000275 0.007918 0.000178 19 O -0.000064 -0.000014 0.000366 -0.000024 0.000142 0.000172 20 O -0.020446 0.000695 0.000171 -0.000001 -0.000004 0.000367 21 C 0.001062 -0.000074 0.000003 0.000000 -0.000011 0.000003 22 H 0.000223 0.000003 -0.000003 0.000000 -0.000001 -0.000003 23 H -0.000104 0.000000 0.000003 0.000000 0.000001 0.000003 13 14 15 16 17 18 1 C 0.002203 0.001631 -0.005100 0.001566 0.108678 -0.025388 2 H -0.000109 -0.000165 0.000944 -0.000045 -0.008925 0.000007 3 C 0.001829 0.000899 -0.027134 0.001155 -0.014278 -0.000242 4 H -0.000002 0.000016 0.000247 0.000012 0.000046 -0.000105 5 C -0.005811 0.003491 -0.014275 -0.000241 -0.027142 0.001156 6 H -0.000064 -0.000185 0.000047 -0.000105 0.000247 0.000012 7 C -0.034294 -0.037700 0.108677 -0.025383 -0.005095 0.001566 8 H -0.000540 -0.001214 -0.008926 0.000007 0.000944 -0.000045 9 C -0.035156 -0.028746 -0.008676 0.000177 -0.016326 -0.002071 10 H -0.010679 0.004709 0.000388 0.000014 0.002106 -0.000275 11 H 0.004713 -0.011487 0.000464 -0.000511 -0.005292 0.007918 12 C 0.368643 0.356918 -0.016335 -0.002061 -0.008677 0.000178 13 H 0.601471 -0.043446 0.002106 -0.000275 0.000388 0.000014 14 H -0.043446 0.625226 -0.005284 0.007907 0.000463 -0.000510 15 C 0.002106 -0.005284 4.925814 0.363412 0.511389 -0.045553 16 H -0.000275 0.007907 0.363412 0.566953 -0.045548 -0.000242 17 C 0.000388 0.000463 0.511389 -0.045548 4.925823 0.363412 18 H 0.000014 -0.000510 -0.045553 -0.000242 0.363412 0.566947 19 O -0.000001 -0.000004 -0.040898 0.002096 0.232652 -0.034865 20 O -0.000024 0.000142 0.232654 -0.034869 -0.040897 0.002094 21 C 0.000000 -0.000011 -0.062513 0.005512 -0.062517 0.005511 22 H 0.000000 -0.000001 0.005084 -0.000316 0.005088 -0.000316 23 H 0.000000 0.000001 0.005055 0.000721 0.005052 0.000721 19 20 21 22 23 1 C -0.020441 -0.000062 0.001062 0.000223 -0.000104 2 H 0.000694 -0.000014 -0.000074 0.000003 0.000000 3 C 0.001626 0.002491 0.002092 -0.000027 0.000173 4 H 0.000455 -0.000013 0.000109 0.000087 0.000002 5 C 0.002497 0.001623 0.002094 -0.000027 0.000173 6 H -0.000013 0.000455 0.000109 0.000088 0.000002 7 C -0.000064 -0.020446 0.001062 0.000223 -0.000104 8 H -0.000014 0.000695 -0.000074 0.000003 0.000000 9 C 0.000366 0.000171 0.000003 -0.000003 0.000003 10 H -0.000024 -0.000001 0.000000 0.000000 0.000000 11 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 12 C 0.000172 0.000367 0.000003 -0.000003 0.000003 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 15 C -0.040898 0.232654 -0.062513 0.005084 0.005055 16 H 0.002096 -0.034869 0.005512 -0.000316 0.000721 17 C 0.232652 -0.040897 -0.062517 0.005088 0.005052 18 H -0.034865 0.002094 0.005511 -0.000316 0.000721 19 O 8.198838 -0.046014 0.265679 -0.034083 -0.050471 20 O -0.046014 8.198888 0.265662 -0.034082 -0.050469 21 C 0.265679 0.265662 4.653402 0.370048 0.344924 22 H -0.034083 -0.034082 0.370048 0.603080 -0.067648 23 H -0.050471 -0.050469 0.344924 -0.067648 0.685951 Mulliken charges: 1 1 C -0.147908 2 H 0.124721 3 C -0.101581 4 H 0.123298 5 C -0.101609 6 H 0.123298 7 C -0.147908 8 H 0.124727 9 C -0.278294 10 H 0.149023 11 H 0.127340 12 C -0.278296 13 H 0.149032 14 H 0.127350 15 C 0.078413 16 H 0.160065 17 C 0.078409 18 H 0.160074 19 O -0.478324 20 O -0.478349 21 C 0.207926 22 H 0.152577 23 H 0.126016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023187 3 C 0.021717 5 C 0.021689 7 C -0.023180 9 C -0.001931 12 C -0.001914 15 C 0.238478 17 C 0.238483 19 O -0.478324 20 O -0.478349 21 C 0.486519 APT charges: 1 1 C 0.096352 2 H -0.023354 3 C -0.068018 4 H 0.007987 5 C -0.068092 6 H 0.007984 7 C 0.096381 8 H -0.023339 9 C 0.094287 10 H -0.051912 11 H -0.045918 12 C 0.094285 13 H -0.051921 14 H -0.045907 15 C 0.311560 16 H 0.010287 17 C 0.311543 18 H 0.010274 19 O -0.647151 20 O -0.647126 21 C 0.812940 22 H -0.052747 23 H -0.128395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072998 3 C -0.060031 5 C -0.060107 7 C 0.073041 9 C -0.003543 12 C -0.003543 15 C 0.321847 17 C 0.321817 19 O -0.647151 20 O -0.647126 21 C 0.631798 Electronic spatial extent (au): = 1485.1613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0002 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5577 YY= -66.3031 ZZ= -62.1438 XY= -0.0008 XZ= -2.8243 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0008 XZ= -2.8243 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7695 YYY= 0.0014 ZZZ= -0.9036 XYY= 4.0792 XXY= 0.0014 XXZ= 0.4498 XZZ= -11.0204 YZZ= 0.0003 YYZ= -2.8064 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8914 YYYY= -453.5192 ZZZZ= -374.8216 XXXY= -0.0046 XXXZ= -18.8580 YYYX= 0.0007 YYYZ= 0.0000 ZZZX= -10.3952 ZZZY= 0.0049 XXYY= -281.2205 XXZZ= -255.2266 YYZZ= -134.5008 XXYZ= -0.0055 YYXZ= -1.1865 ZZXY= -0.0007 N-N= 6.491464028508D+02 E-N=-2.463400555049D+03 KE= 4.958693192422D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168154 29.026258 2 O -19.168144 29.026360 3 O -10.286021 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881677 7 O -10.185614 15.887770 8 O -10.184998 15.891196 9 O -10.184982 15.885218 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102114 2.290471 13 O -1.006409 2.783781 14 O -0.830584 1.393776 15 O -0.761100 1.732926 16 O -0.735993 1.473514 17 O -0.729959 1.511908 18 O -0.641463 1.871433 19 O -0.607852 1.696713 20 O -0.606735 1.505184 21 O -0.585295 1.405903 22 O -0.528811 1.344190 23 O -0.500669 1.235647 24 O -0.494694 0.988535 25 O -0.470844 1.372457 26 O -0.453095 1.129732 27 O -0.451442 1.558031 28 O -0.439881 1.455849 29 O -0.408474 1.373782 30 O -0.397518 1.222881 31 O -0.388484 1.335242 32 O -0.379533 1.738012 33 O -0.362682 1.577329 34 O -0.351212 2.030399 35 O -0.345827 1.372143 36 O -0.328504 2.080157 37 O -0.322522 1.474585 38 O -0.317248 1.376128 39 O -0.274651 1.485685 40 O -0.196483 1.364446 41 O -0.190515 1.731282 42 V -0.004620 1.485930 43 V 0.015433 1.609509 44 V 0.081001 0.915245 45 V 0.109309 1.687697 46 V 0.112676 1.183763 47 V 0.119651 0.934083 48 V 0.130578 1.027776 49 V 0.133834 1.168538 50 V 0.145665 1.769720 51 V 0.154506 1.476254 52 V 0.169648 1.340514 53 V 0.171652 1.165960 54 V 0.175191 1.480740 55 V 0.180018 1.674004 56 V 0.197235 1.280002 57 V 0.202998 1.210213 58 V 0.212507 2.247405 59 V 0.242897 1.377366 60 V 0.243186 1.426354 61 V 0.247894 1.298383 62 V 0.305768 1.659867 63 V 0.317430 1.461577 64 V 0.328674 1.784379 65 V 0.375845 2.420536 66 V 0.435524 1.974852 67 V 0.470780 1.836055 68 V 0.482679 1.849516 69 V 0.487319 1.723777 70 V 0.505735 1.943563 71 V 0.530409 2.089188 72 V 0.534097 2.108722 73 V 0.546823 2.682784 74 V 0.570173 2.010602 75 V 0.573647 2.105167 76 V 0.582498 1.892961 77 V 0.582920 2.333098 78 V 0.605968 2.037502 79 V 0.626449 1.941506 80 V 0.646686 2.544751 81 V 0.651716 2.585746 82 V 0.680283 2.396469 83 V 0.691774 2.207474 84 V 0.725479 2.419981 85 V 0.738151 2.502927 86 V 0.747105 2.102223 87 V 0.763057 2.595399 88 V 0.804861 2.689974 89 V 0.813027 2.493342 90 V 0.824740 2.636222 91 V 0.835676 2.550314 92 V 0.847814 2.543858 93 V 0.849115 2.717467 94 V 0.859113 2.467560 95 V 0.866605 2.758921 96 V 0.882298 2.477139 97 V 0.888054 2.763386 98 V 0.891083 2.716578 99 V 0.897250 2.421023 100 V 0.904018 2.640409 101 V 0.919499 2.645891 102 V 0.950551 2.581716 103 V 0.962274 2.723169 104 V 0.973370 2.502659 105 V 0.985606 2.701842 106 V 1.011354 2.626837 107 V 1.053433 2.444096 108 V 1.076114 2.863430 109 V 1.120432 2.670285 110 V 1.129669 2.448787 111 V 1.140317 2.491352 112 V 1.148104 2.912376 113 V 1.199612 2.731542 114 V 1.202988 2.410101 115 V 1.251519 2.443013 116 V 1.289963 2.614486 117 V 1.314328 3.088343 118 V 1.329321 2.513745 119 V 1.399918 2.550925 120 V 1.415035 2.593788 121 V 1.441398 2.613806 122 V 1.462976 2.614749 123 V 1.486726 2.665674 124 V 1.533138 2.751274 125 V 1.563859 2.815542 126 V 1.584156 2.784685 127 V 1.629000 2.826469 128 V 1.644023 2.794671 129 V 1.679859 2.875098 130 V 1.732425 2.883872 131 V 1.746849 2.873359 132 V 1.759802 3.108718 133 V 1.792158 3.008163 134 V 1.857995 3.081153 135 V 1.870896 3.167627 136 V 1.893810 3.375221 137 V 1.898637 3.266050 138 V 1.944171 3.272844 139 V 1.961286 3.454037 140 V 1.963137 3.439919 141 V 1.988871 3.731256 142 V 2.013165 3.677567 143 V 2.015462 3.676357 144 V 2.023244 3.500485 145 V 2.059255 3.569060 146 V 2.077816 3.498419 147 V 2.098808 3.469734 148 V 2.113563 3.535451 149 V 2.181240 3.674434 150 V 2.183729 3.631557 151 V 2.237843 3.551371 152 V 2.261895 3.625868 153 V 2.278220 3.580920 154 V 2.279622 3.533973 155 V 2.316282 3.724483 156 V 2.318616 3.591511 157 V 2.372397 3.754118 158 V 2.414592 3.847203 159 V 2.448605 3.809405 160 V 2.459893 3.794914 161 V 2.464067 3.874414 162 V 2.482331 3.840173 163 V 2.510890 4.035286 164 V 2.550417 3.953411 165 V 2.590780 4.382871 166 V 2.633657 4.414814 167 V 2.648744 4.252935 168 V 2.674130 4.230540 169 V 2.691908 4.389546 170 V 2.701511 4.314829 171 V 2.754758 4.306827 172 V 2.767593 4.287618 173 V 2.803451 4.638535 174 V 2.888683 4.501877 175 V 2.896749 4.660075 176 V 2.943395 4.756901 177 V 3.132757 4.935424 178 V 3.137587 4.878536 179 V 4.011886 10.923891 180 V 4.124318 10.774108 181 V 4.127733 10.127389 182 V 4.223121 10.317916 183 V 4.288359 10.231821 184 V 4.360763 10.435631 185 V 4.379907 10.329711 186 V 4.448624 10.394581 187 V 4.509003 10.502713 188 V 4.603257 10.567478 189 V 4.870954 11.529660 Total kinetic energy from orbitals= 4.958693192421D+02 Exact polarizability: 113.355 0.002 96.187 1.770 -0.001 95.221 Approx polarizability: 162.475 0.007 176.001 16.890 -0.003 166.126 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 --- -520.9177 -6.4098 -4.7498 -4.6515 -0.0006 0.0006 Low frequencies --- 0.0006 65.8771 111.0861 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1844019 6.7628797 5.4567686 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 -- -520.9177 65.8666 111.0854 Red. masses -- 7.0575 3.4204 2.2870 Frc consts -- 1.1283 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2879 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 2 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 3 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 4 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 5 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 6 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 7 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 8 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 9 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 10 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 11 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 12 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 13 1 0.06 0.02 -0.15 0.01 0.00 -0.33 0.01 0.00 0.08 14 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 15 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 16 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 23 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8476 162.6240 167.6164 Red. masses -- 4.4022 2.6032 4.6588 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0834 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 2 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 3 6 0.08 0.04 0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 4 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 5 6 -0.08 0.04 -0.04 0.03 0.09 0.03 0.22 0.00 0.13 6 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 7 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 8 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 9 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 10 1 0.20 -0.18 0.12 0.10 -0.18 0.39 -0.05 0.00 -0.14 11 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 12 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 13 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 14 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 15 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 16 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 17 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 19 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 20 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 23 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 7 8 9 A A A Frequencies -- 232.5589 264.5663 391.1414 Red. masses -- 4.1726 4.1078 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5616 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 2 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 3 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 4 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 5 6 -0.04 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 6 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 7 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 8 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 9 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 10 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 11 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 12 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 13 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 14 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 15 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 16 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 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 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 23 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 10 11 12 A A A Frequencies -- 527.5256 549.2868 582.5730 Red. masses -- 3.2828 5.4810 3.8357 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 2 1 0.04 0.00 0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 3 6 0.23 0.03 0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 4 1 0.52 0.08 0.21 -0.04 0.02 0.31 0.28 0.00 0.09 5 6 -0.23 0.03 -0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 6 1 -0.52 0.08 -0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 7 6 0.09 -0.02 0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 8 1 -0.04 0.00 -0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 9 6 -0.01 0.02 0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 10 1 -0.07 0.03 0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 11 1 0.13 0.05 -0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 12 6 0.01 0.02 -0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 13 1 0.07 0.03 -0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 14 1 -0.13 0.05 0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 15 6 -0.12 -0.01 -0.10 0.01 -0.02 0.02 0.20 0.01 0.22 16 1 -0.05 -0.05 -0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 17 6 0.12 -0.01 0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 18 1 0.05 -0.05 0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 19 8 -0.03 -0.01 -0.05 0.02 -0.01 0.01 0.04 0.01 0.09 20 8 0.03 -0.01 0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 23 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 597.3786 700.9926 744.6202 Red. masses -- 5.4915 1.1696 6.5796 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4054 19.8463 1.5312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 2 1 -0.08 0.31 0.01 0.40 0.10 0.21 0.17 0.02 0.07 3 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 4 1 0.04 -0.22 -0.08 0.37 0.04 0.18 0.20 0.05 0.09 5 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 6 1 0.04 0.22 -0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 7 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 8 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 9 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 10 1 -0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 11 1 0.08 -0.04 0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 12 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 13 1 -0.09 0.10 0.21 0.00 0.00 0.00 -0.01 0.03 0.06 14 1 0.08 0.04 0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 15 6 0.06 0.02 0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 16 1 0.20 0.01 0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 17 6 0.06 -0.02 0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 18 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 19 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 22 1 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 23 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 16 17 18 A A A Frequencies -- 781.1988 817.5844 818.3789 Red. masses -- 1.1467 1.6028 1.5537 Frc consts -- 0.4123 0.6312 0.6131 IR Inten -- 15.4364 0.9642 26.6024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.03 0.06 -0.02 -0.01 0.00 -0.01 2 1 0.12 -0.02 0.03 0.49 0.14 0.29 -0.02 0.00 -0.02 3 6 -0.04 0.00 -0.02 -0.07 -0.04 -0.08 0.01 0.00 -0.03 4 1 0.27 0.08 0.09 0.28 0.01 0.07 0.13 0.05 0.00 5 6 -0.04 0.00 -0.02 0.07 -0.04 0.08 -0.01 0.00 0.03 6 1 0.27 -0.08 0.09 -0.28 0.01 -0.07 -0.13 0.05 0.00 7 6 -0.01 0.04 -0.01 0.03 0.06 0.02 0.01 0.00 0.01 8 1 0.12 0.02 0.03 -0.49 0.14 -0.29 0.02 0.00 0.02 9 6 -0.02 -0.02 -0.03 -0.06 -0.02 0.00 -0.04 0.00 0.01 10 1 -0.05 -0.10 0.20 -0.10 -0.01 0.15 -0.07 0.02 0.11 11 1 0.19 0.10 -0.02 0.10 -0.02 -0.04 0.06 0.02 0.00 12 6 -0.02 0.02 -0.03 0.06 -0.02 0.00 0.04 0.00 -0.01 13 1 -0.05 0.10 0.20 0.10 -0.01 -0.15 0.07 0.02 -0.11 14 1 0.19 -0.10 -0.02 -0.10 -0.02 0.04 -0.06 0.02 0.00 15 6 -0.01 0.02 0.00 -0.02 0.04 0.01 0.12 -0.07 -0.03 16 1 0.38 -0.18 0.33 0.01 0.02 0.04 -0.40 0.20 -0.48 17 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 -0.12 -0.07 0.03 18 1 0.38 0.18 0.33 0.00 0.02 -0.04 0.40 0.20 0.48 19 8 0.00 -0.01 0.00 0.03 -0.03 -0.02 0.01 0.03 -0.01 20 8 0.00 0.01 0.00 -0.03 -0.03 0.02 -0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 20 21 A A A Frequencies -- 837.5988 849.3896 866.8375 Red. masses -- 1.9909 1.6201 3.8476 Frc consts -- 0.8229 0.6886 1.7034 IR Inten -- 0.6362 1.7942 11.9660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 2 1 -0.17 0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 3 6 -0.02 0.01 0.06 -0.04 0.01 0.01 0.04 0.01 0.03 4 1 -0.09 -0.02 0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 5 6 -0.02 -0.01 0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 6 1 -0.09 0.02 0.04 0.26 0.01 0.19 0.14 -0.01 0.05 7 6 -0.01 -0.07 0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 8 1 -0.17 -0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 9 6 0.02 0.12 -0.13 0.11 0.08 -0.02 0.01 0.00 0.01 10 1 0.04 -0.18 0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 11 1 0.34 0.41 -0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 12 6 0.02 -0.12 -0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 13 1 0.04 0.18 0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 14 1 0.34 -0.41 -0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 15 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 16 1 -0.10 0.06 -0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 17 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 -0.10 -0.06 -0.09 0.17 0.10 0.15 0.31 0.38 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8631 961.4574 961.7340 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6569 0.1788 0.7985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 2 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.05 -0.11 -0.12 3 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 -0.13 0.04 0.03 4 1 0.10 -0.23 0.24 -0.31 -0.09 -0.13 0.54 0.12 0.32 5 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.12 0.04 -0.03 6 1 -0.10 -0.23 -0.24 -0.32 0.09 -0.14 -0.53 0.12 -0.32 7 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.01 -0.10 0.00 8 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.04 -0.11 0.11 9 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 10 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 11 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 12 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 -0.07 0.04 0.01 13 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.08 0.11 14 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 15 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 16 1 -0.05 0.03 -0.06 0.08 -0.16 0.12 -0.04 0.01 0.01 17 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 18 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.01 19 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 972.1282 1008.1356 1016.8983 Red. masses -- 3.5435 1.7772 5.8217 Frc consts -- 1.9730 1.0642 3.5469 IR Inten -- 62.0237 6.3574 2.3028 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.06 0.08 0.02 0.03 -0.02 0.02 2 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 3 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 4 1 -0.01 0.02 0.02 0.33 0.04 0.01 0.08 -0.05 0.02 5 6 0.02 0.02 -0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 6 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 7 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 8 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 9 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 10 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 11 1 -0.02 0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 12 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 13 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 14 1 0.02 0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 15 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 16 1 0.38 0.25 -0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 17 6 -0.05 0.00 0.08 0.02 0.02 0.02 0.21 0.04 -0.18 18 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 19 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 20 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 21 6 0.00 0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 23 1 0.00 0.24 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 28 29 30 A A A Frequencies -- 1024.9490 1051.8555 1072.3464 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6107 5.3940 82.5876 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 2 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 3 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 4 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 5 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 6 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 7 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 8 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 9 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 10 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 11 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 12 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 13 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 14 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 15 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 16 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 17 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 18 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 19 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 20 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 22 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 23 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 31 32 33 A A A Frequencies -- 1080.2245 1111.3744 1163.9637 Red. masses -- 3.0195 1.7462 1.5058 Frc consts -- 2.0759 1.2708 1.2019 IR Inten -- 1.4119 4.7894 9.4413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 2 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 3 6 0.01 0.00 -0.01 0.00 0.10 0.04 0.00 0.00 0.00 4 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 5 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 6 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 7 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 8 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 9 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 10 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 11 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 12 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 13 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 14 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 15 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 16 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 17 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 18 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 19 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 0.02 0.04 20 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 21 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 23 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6619 1191.3284 1198.8658 Red. masses -- 1.1787 1.1627 1.9788 Frc consts -- 0.9796 0.9723 1.6757 IR Inten -- 65.1648 0.0074 235.8080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 0.01 0.00 0.00 2 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 -0.13 -0.01 0.19 3 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 4 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 0.03 0.21 -0.13 5 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 6 1 -0.06 0.37 0.22 -0.06 0.36 0.21 0.03 -0.21 -0.12 7 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 0.01 0.00 0.00 8 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 -0.13 0.01 0.19 9 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 0.04 -0.10 -0.02 11 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 0.05 -0.12 -0.05 12 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 0.04 0.10 -0.02 14 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 0.05 0.12 -0.05 15 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 16 1 -0.03 -0.06 0.07 0.03 0.00 0.01 -0.37 -0.35 0.20 17 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 18 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 -0.37 0.35 0.20 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 20 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 21 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 -0.12 0.00 0.02 0.00 -0.01 0.00 -0.17 0.00 0.04 23 1 0.03 0.00 -0.05 0.00 0.01 0.00 -0.02 0.00 -0.05 37 38 39 A A A Frequencies -- 1212.5742 1233.9266 1290.5955 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3205 4.8100 3.6960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 2 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 4 1 0.00 -0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 6 1 0.00 -0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 7 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 -0.01 0.03 10 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 11 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 12 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 14 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 15 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 -0.01 16 1 0.03 0.08 -0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 17 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 0.01 18 1 -0.03 0.08 0.02 -0.11 0.06 0.01 0.03 -0.06 -0.04 19 8 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 20 8 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 40 41 42 A A A Frequencies -- 1305.0156 1324.0208 1370.2924 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8584 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 2 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 3 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 4 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 5 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 6 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 7 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 8 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 9 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 10 1 -0.02 0.07 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 11 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 12 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 13 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 14 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 15 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 16 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 17 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 19 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1415 1459.6458 1461.2644 Red. masses -- 1.5824 1.3464 2.8437 Frc consts -- 1.8408 1.6901 3.5776 IR Inten -- 2.7882 5.4399 58.7565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 2 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 3 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 4 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 5 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 6 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 7 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 8 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 9 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 11 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 12 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 14 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 15 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 16 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 19 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 20 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 23 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 46 47 48 A A A Frequencies -- 1483.5665 1518.1605 1539.0072 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.7029 0.8049 9.8839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 2 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 3 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 4 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 5 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 6 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 7 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 8 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 9 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 10 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 11 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 12 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 13 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 14 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 15 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 16 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 17 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 23 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 49 50 51 A A A Frequencies -- 1568.9790 1573.4719 1613.1506 Red. masses -- 2.6948 1.2345 3.8026 Frc consts -- 3.9085 1.8007 5.8301 IR Inten -- 18.6420 1.1993 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 2 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 3 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.22 4 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 5 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.21 6 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 7 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 8 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 9 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 10 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 11 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 12 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 13 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 14 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 15 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 16 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 17 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 18 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 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 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 23 1 -0.23 0.00 0.36 -0.38 0.00 0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7222 3016.4995 3032.3262 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7452 IR Inten -- 203.6991 36.2167 76.4569 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 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 10 1 -0.01 0.00 0.00 -0.53 -0.18 -0.15 0.48 0.16 0.14 11 1 0.00 0.00 0.01 0.09 -0.13 0.36 -0.10 0.16 -0.43 12 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 13 1 -0.01 0.00 0.00 0.53 -0.18 0.15 0.50 -0.17 0.15 14 1 0.00 0.00 0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.41 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 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 0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 3033.4162 3058.2819 3111.4760 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9808 6.0807 6.2504 IR Inten -- 3.7660 54.7741 40.9722 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 1 0.00 0.01 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 10 1 0.37 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 11 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 12 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 13 1 -0.35 0.12 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 14 1 -0.11 -0.21 -0.55 0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3532 3163.3311 3182.8039 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0033 2.4067 29.6876 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 2 1 -0.09 0.63 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 3 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 4 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 5 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 6 1 -0.13 -0.16 0.24 0.09 0.11 -0.16 -0.26 -0.31 0.49 7 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 8 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 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 0.00 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 -- 3198.6360 3240.2331 3259.6154 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2846 0.3587 8.2289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 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 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 16 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.21 0.43 -0.51 -0.20 -0.44 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 923.888911806.441001945.94821 X 0.99964 -0.00001 -0.02684 Y 0.00001 1.00000 -0.00002 Z 0.02684 0.00002 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): 1.95342 0.99906 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.3 (Joules/Mol) 121.38775 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.83 189.70 233.98 241.16 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.19 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.09 1474.67 1513.38 1542.87 1554.20 1599.02 1674.68 1708.78 1714.05 1724.90 1744.62 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.43 2134.52 2184.29 2214.29 2257.41 2263.87 2320.96 4268.45 4340.06 4362.84 4364.40 4400.18 4476.71 4547.04 4551.32 4579.34 4602.12 4661.97 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 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 25.102 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 0.133118D-72 -72.875765 -167.802649 Total V=0 0.126464D+17 16.101966 37.076146 Vib (Bot) 0.279912D-86 -86.552978 -199.295596 Vib (Bot) 1 0.313292D+01 0.495950 1.141966 Vib (Bot) 2 0.184331D+01 0.265597 0.611560 Vib (Bot) 3 0.154550D+01 0.189069 0.435347 Vib (Bot) 4 0.124214D+01 0.094169 0.216833 Vib (Bot) 5 0.120323D+01 0.080350 0.185013 Vib (Bot) 6 0.845966D+00 -0.072647 -0.167276 Vib (Bot) 7 0.732491D+00 -0.135198 -0.311304 Vib (Bot) 8 0.458618D+00 -0.338549 -0.779538 Vib (Bot) 9 0.303866D+00 -0.517317 -1.191167 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252120 Vib (Bot) 11 0.260893D+00 -0.583537 -1.343644 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.265921D+03 2.424753 5.583199 Vib (V=0) 1 0.367257D+01 0.564970 1.300892 Vib (V=0) 2 0.240991D+01 0.382002 0.879591 Vib (V=0) 3 0.212437D+01 0.327229 0.753474 Vib (V=0) 4 0.183899D+01 0.264580 0.609218 Vib (V=0) 5 0.180299D+01 0.255992 0.589444 Vib (V=0) 6 0.148268D+01 0.171047 0.393851 Vib (V=0) 7 0.138687D+01 0.142037 0.327051 Vib (V=0) 8 0.117848D+01 0.071321 0.164222 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645110D+06 5.809634 13.377176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000671 -0.000001789 0.000000004 2 1 -0.000001091 -0.000000163 0.000000180 3 6 0.000000274 -0.000000068 0.000000577 4 1 -0.000001648 -0.000000239 0.000000091 5 6 -0.000000385 0.000000039 -0.000000097 6 1 -0.000000820 -0.000000189 -0.000000263 7 6 -0.000002744 0.000000646 -0.000001048 8 1 0.000000590 -0.000000038 -0.000000480 9 6 -0.000001390 0.000000332 -0.000000450 10 1 0.000000647 -0.000000051 -0.000001059 11 1 0.000000641 0.000000175 -0.000000837 12 6 0.000002241 0.000000215 -0.000002479 13 1 -0.000000070 0.000000027 -0.000002045 14 1 0.000001335 -0.000000269 -0.000000770 15 6 0.000003616 0.000006596 -0.000002380 16 1 0.000000521 -0.000000094 0.000000487 17 6 -0.000005130 0.000002620 -0.000003624 18 1 -0.000000021 0.000000480 0.000000000 19 8 -0.000000684 -0.000011807 0.000003578 20 8 0.000000710 -0.000014315 0.000000482 21 6 0.000002687 0.000014227 0.000006386 22 1 0.000000576 -0.000000808 0.000002466 23 1 -0.000000526 0.000004475 0.000001280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014315 RMS 0.000003380 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011496 RMS 0.000001704 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 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40585 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R11 R4 D69 D67 D76 1 -0.56948 -0.56941 0.17310 -0.17304 -0.15256 D72 D30 D4 D12 D35 1 0.15251 0.12040 -0.12040 0.11463 -0.11463 Angle between quadratic step and forces= 82.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023236 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R2 2.61306 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R4 4.34840 0.00000 0.00000 -0.00008 -0.00008 4.34832 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R7 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R8 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 4.34830 0.00000 0.00000 0.00003 0.00003 4.34833 R12 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R13 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R18 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R19 2.63214 0.00000 0.00000 -0.00002 -0.00002 2.63212 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63209 0.00001 0.00000 0.00004 0.00004 2.63212 R22 2.68436 0.00001 0.00000 0.00004 0.00004 2.68440 R23 2.68444 -0.00001 0.00000 -0.00004 -0.00004 2.68440 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 A1 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A2 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A3 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A4 2.10613 0.00000 0.00000 -0.00006 -0.00006 2.10607 A5 1.69845 0.00000 0.00000 0.00004 0.00004 1.69849 A6 1.64386 0.00000 0.00000 0.00008 0.00008 1.64394 A7 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A8 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A9 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A10 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A11 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A12 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A15 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A16 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A17 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A18 1.64400 0.00000 0.00000 -0.00006 -0.00006 1.64393 A19 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A20 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A21 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A22 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A23 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A24 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A25 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A26 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A27 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A28 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A30 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A31 1.54612 0.00000 0.00000 -0.00007 -0.00007 1.54605 A32 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A33 1.78479 0.00000 0.00000 0.00004 0.00004 1.78483 A34 2.22087 0.00000 0.00000 0.00002 0.00002 2.22089 A35 2.03261 0.00000 0.00000 0.00003 0.00003 2.03264 A36 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A37 1.86837 0.00000 0.00000 0.00002 0.00002 1.86838 A38 1.54595 0.00000 0.00000 0.00010 0.00010 1.54605 A39 1.78492 0.00000 0.00000 -0.00009 -0.00009 1.78483 A40 2.22091 0.00000 0.00000 -0.00002 -0.00002 2.22089 A41 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A42 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A43 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 A44 1.84719 0.00001 0.00000 0.00002 0.00002 1.84721 A45 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A46 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A47 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A48 1.91219 0.00000 0.00000 0.00002 0.00002 1.91220 A49 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A50 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 D1 0.09517 0.00000 0.00000 0.00003 0.00003 0.09520 D2 2.98718 0.00000 0.00000 0.00007 0.00007 2.98724 D3 2.81027 0.00000 0.00000 -0.00009 -0.00009 2.81018 D4 -0.58091 0.00000 0.00000 -0.00005 -0.00005 -0.58096 D5 -1.73971 0.00000 0.00000 0.00001 0.00001 -1.73970 D6 1.15229 0.00000 0.00000 0.00005 0.00005 1.15234 D7 1.16897 0.00000 0.00000 0.00031 0.00031 1.16928 D8 -0.83069 0.00000 0.00000 0.00030 0.00030 -0.83039 D9 -3.00563 0.00000 0.00000 0.00029 0.00029 -3.00534 D10 -1.55851 0.00000 0.00000 0.00042 0.00042 -1.55809 D11 2.72502 0.00000 0.00000 0.00041 0.00041 2.72543 D12 0.55007 0.00000 0.00000 0.00041 0.00041 0.55048 D13 2.96086 0.00000 0.00000 0.00034 0.00034 2.96120 D14 0.96120 0.00000 0.00000 0.00033 0.00033 0.96153 D15 -1.21375 0.00000 0.00000 0.00033 0.00033 -1.21342 D16 -3.11091 0.00000 0.00000 0.00025 0.00025 -3.11066 D17 0.92549 0.00000 0.00000 0.00023 0.00023 0.92572 D18 -1.11293 0.00000 0.00000 0.00023 0.00023 -1.11270 D19 -0.99677 0.00000 0.00000 0.00026 0.00026 -0.99651 D20 3.03962 0.00000 0.00000 0.00025 0.00025 3.03987 D21 1.00121 0.00000 0.00000 0.00024 0.00024 1.00145 D22 1.12683 0.00000 0.00000 0.00023 0.00023 1.12706 D23 -1.11996 0.00000 0.00000 0.00021 0.00021 -1.11975 D24 3.12481 0.00000 0.00000 0.00020 0.00020 3.12502 D25 -2.89290 0.00000 0.00000 -0.00008 -0.00008 -2.89298 D26 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D27 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D28 2.89306 0.00000 0.00000 -0.00008 -0.00008 2.89298 D29 -2.98730 0.00000 0.00000 0.00006 0.00006 -2.98724 D30 0.58101 0.00000 0.00000 -0.00005 -0.00005 0.58096 D31 -1.15239 0.00000 0.00000 0.00004 0.00004 -1.15234 D32 -0.09522 0.00000 0.00000 0.00002 0.00002 -0.09520 D33 -2.81009 0.00000 0.00000 -0.00009 -0.00009 -2.81018 D34 1.73969 0.00000 0.00000 0.00000 0.00000 1.73970 D35 -0.55089 0.00000 0.00000 0.00041 0.00041 -0.55047 D36 1.55766 0.00000 0.00000 0.00043 0.00043 1.55809 D37 -2.72584 0.00000 0.00000 0.00042 0.00042 -2.72542 D38 3.00503 0.00000 0.00000 0.00031 0.00031 3.00534 D39 -1.16960 0.00000 0.00000 0.00032 0.00032 -1.16928 D40 0.83008 0.00000 0.00000 0.00031 0.00031 0.83039 D41 1.21311 0.00000 0.00000 0.00032 0.00032 1.21342 D42 -2.96153 0.00000 0.00000 0.00033 0.00033 -2.96120 D43 -0.96185 0.00000 0.00000 0.00033 0.00033 -0.96153 D44 -3.04013 0.00000 0.00000 0.00026 0.00026 -3.03987 D45 0.99624 0.00000 0.00000 0.00027 0.00027 0.99651 D46 -1.00173 0.00000 0.00000 0.00028 0.00028 -1.00145 D47 -0.92596 0.00000 0.00000 0.00024 0.00024 -0.92572 D48 3.11040 0.00000 0.00000 0.00025 0.00025 3.11066 D49 1.11244 0.00000 0.00000 0.00026 0.00026 1.11270 D50 1.11953 0.00000 0.00000 0.00022 0.00022 1.11975 D51 -1.12729 0.00000 0.00000 0.00023 0.00023 -1.12706 D52 -3.12526 0.00000 0.00000 0.00024 0.00024 -3.12502 D53 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D54 -2.09674 0.00000 0.00000 -0.00058 -0.00058 -2.09732 D55 2.16788 0.00000 0.00000 -0.00057 -0.00057 2.16731 D56 2.09789 0.00000 0.00000 -0.00058 -0.00058 2.09732 D57 0.00061 0.00000 0.00000 -0.00061 -0.00061 0.00000 D58 -2.01795 0.00000 0.00000 -0.00060 -0.00060 -2.01855 D59 -2.16676 0.00000 0.00000 -0.00056 -0.00056 -2.16732 D60 2.01914 0.00000 0.00000 -0.00060 -0.00060 2.01855 D61 0.00058 0.00000 0.00000 -0.00058 -0.00058 0.00000 D62 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D63 1.77301 0.00000 0.00000 -0.00016 -0.00016 1.77285 D64 -1.91773 0.00000 0.00000 -0.00021 -0.00021 -1.91794 D65 -1.77264 0.00000 0.00000 -0.00021 -0.00021 -1.77285 D66 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00000 D67 2.59251 0.00000 0.00000 -0.00011 -0.00011 2.59240 D68 1.91822 0.00000 0.00000 -0.00028 -0.00028 1.91794 D69 -2.59226 0.00000 0.00000 -0.00013 -0.00013 -2.59239 D70 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D71 2.16048 0.00000 0.00000 0.00017 0.00017 2.16065 D72 -2.47186 0.00000 0.00000 0.00012 0.00012 -2.47174 D73 0.18699 0.00000 0.00000 0.00018 0.00018 0.18717 D74 -2.16079 0.00000 0.00000 0.00014 0.00014 -2.16065 D75 -0.18728 0.00000 0.00000 0.00012 0.00012 -0.18717 D76 2.47167 0.00000 0.00000 0.00007 0.00007 2.47174 D77 0.30145 0.00000 0.00000 -0.00001 -0.00001 0.30144 D78 2.37603 0.00000 0.00000 0.00000 0.00000 2.37604 D79 -1.78326 0.00000 0.00000 0.00001 0.00001 -1.78325 D80 -0.30133 0.00000 0.00000 -0.00010 -0.00010 -0.30144 D81 -2.37593 0.00000 0.00000 -0.00011 -0.00011 -2.37604 D82 1.78336 0.00000 0.00000 -0.00011 -0.00011 1.78325 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001029 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-3.683218D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,17) 2.3011 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4114 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0871 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3828 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5146 -DE/DX = 0.0 ! ! R11 R(7,15) 2.301 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0987 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0814 -DE/DX = 0.0 ! ! R18 R(15,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(17,19) 1.3928 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0003 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.948 -DE/DX = 0.0 ! ! A3 A(2,1,17) 99.481 -DE/DX = 0.0 ! ! A4 A(3,1,9) 120.6722 -DE/DX = 0.0 ! ! A5 A(3,1,17) 97.3143 -DE/DX = 0.0 ! ! A6 A(9,1,17) 94.1862 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.1301 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.5418 -DE/DX = 0.0 ! ! A9 A(4,3,5) 119.7618 -DE/DX = 0.0 ! ! A10 A(3,5,6) 119.7622 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.5406 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.1319 -DE/DX = 0.0 ! ! A13 A(5,7,8) 119.001 -DE/DX = 0.0 ! ! A14 A(5,7,12) 120.6655 -DE/DX = 0.0 ! ! A15 A(5,7,15) 97.3195 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.9491 -DE/DX = 0.0 ! ! A17 A(8,7,15) 99.4793 -DE/DX = 0.0 ! ! A18 A(12,7,15) 94.1942 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.0599 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.1639 -DE/DX = 0.0 ! ! A21 A(1,9,12) 112.825 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3228 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.184 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9635 -DE/DX = 0.0 ! ! A25 A(7,12,9) 112.8257 -DE/DX = 0.0 ! ! A26 A(7,12,13) 108.0563 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.1659 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1841 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9624 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.3246 -DE/DX = 0.0 ! ! A31 A(7,15,16) 88.5863 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.0511 -DE/DX = 0.0 ! ! A33 A(7,15,20) 102.2611 -DE/DX = 0.0 ! ! A34 A(16,15,17) 127.2463 -DE/DX = 0.0 ! ! A35 A(16,15,20) 116.46 -DE/DX = 0.0 ! ! A36 A(17,15,20) 108.9523 -DE/DX = 0.0 ! ! A37 A(1,17,15) 107.0496 -DE/DX = 0.0 ! ! A38 A(1,17,18) 88.5762 -DE/DX = 0.0 ! ! A39 A(1,17,19) 102.2686 -DE/DX = 0.0 ! ! A40 A(15,17,18) 127.2487 -DE/DX = 0.0 ! ! A41 A(15,17,19) 108.9506 -DE/DX = 0.0 ! ! A42 A(18,17,19) 116.4624 -DE/DX = 0.0 ! ! A43 A(17,19,21) 105.8387 -DE/DX = 0.0 ! ! A44 A(15,20,21) 105.8361 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2929 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5612 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8899 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5601 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8915 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5833 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 5.4531 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 171.1526 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 161.0166 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -33.2839 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) -99.678 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) 66.0214 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 66.9773 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -47.5948 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -172.2101 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -89.2958 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 156.1321 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 31.5169 -DE/DX = 0.0 ! ! D13 D(17,1,9,10) 169.6448 -DE/DX = 0.0 ! ! D14 D(17,1,9,11) 55.0727 -DE/DX = 0.0 ! ! D15 D(17,1,9,12) -69.5426 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) -178.242 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) 53.0265 -DE/DX = 0.0 ! ! D18 D(2,1,17,19) -63.766 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) -57.111 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) 174.1575 -DE/DX = 0.0 ! ! D21 D(3,1,17,19) 57.365 -DE/DX = 0.0 ! ! D22 D(9,1,17,15) 64.5628 -DE/DX = 0.0 ! ! D23 D(9,1,17,18) -64.1688 -DE/DX = 0.0 ! ! D24 D(9,1,17,19) 179.0387 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -165.7512 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0069 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0022 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 165.7603 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -171.1595 -DE/DX = 0.0 ! ! D30 D(3,5,7,12) 33.2896 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) -66.0269 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -5.4555 -DE/DX = 0.0 ! ! D33 D(6,5,7,12) -161.0064 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) 99.677 -DE/DX = 0.0 ! ! D35 D(5,7,12,9) -31.5634 -DE/DX = 0.0 ! ! D36 D(5,7,12,13) 89.2474 -DE/DX = 0.0 ! ! D37 D(5,7,12,14) -156.1793 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) 172.1758 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) -67.0134 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) 47.5599 -DE/DX = 0.0 ! ! D41 D(15,7,12,9) 69.5059 -DE/DX = 0.0 ! ! D42 D(15,7,12,13) -169.6833 -DE/DX = 0.0 ! ! D43 D(15,7,12,14) -55.11 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) -174.1866 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) 57.0802 -DE/DX = 0.0 ! ! D46 D(5,7,15,20) -57.3949 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) -53.0538 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 178.213 -DE/DX = 0.0 ! ! D49 D(8,7,15,20) 63.7379 -DE/DX = 0.0 ! ! D50 D(12,7,15,16) 64.1441 -DE/DX = 0.0 ! ! D51 D(12,7,15,17) -64.589 -DE/DX = 0.0 ! ! D52 D(12,7,15,20) -179.0642 -DE/DX = 0.0 ! ! D53 D(1,9,12,7) 0.031 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -120.1345 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 124.2104 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 120.2003 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0349 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -115.6202 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -124.1462 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 115.6884 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0333 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0175 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) 101.5862 -DE/DX = 0.0 ! ! D64 D(7,15,17,19) -109.8778 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) -101.5649 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0038 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 148.5398 -DE/DX = 0.0 ! ! D68 D(20,15,17,1) 109.9056 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -148.5257 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0103 -DE/DX = 0.0 ! ! D71 D(7,15,20,21) 123.7864 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) -141.6271 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 10.7138 -DE/DX = 0.0 ! ! D74 D(1,17,19,21) -123.8043 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -10.7306 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) 141.6162 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 17.2719 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 136.1367 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -102.1733 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -17.2652 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -136.1307 -DE/DX = 0.0 ! ! 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0000128|||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 12 minutes 56.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 18:00:55 2017.