Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16264. 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 06-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exerc ise 2\Endo TS B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60068 0.70513 1.45211 C 0.59997 -0.70282 1.45304 C 0.98961 -1.35649 0.29176 C 2.08036 -0.7723 -0.57397 C 2.0816 0.77026 -0.57457 C 0.99161 1.35691 0.29032 H 0.13894 1.25129 2.26939 H 0.13797 -1.24747 2.27116 H 0.83496 -2.42996 0.1907 H 3.05372 -1.13862 -0.18244 H 3.05545 1.13526 -0.18295 H 0.83748 2.4302 0.18721 H 2.01706 -1.15826 -1.60819 H 2.01939 1.15561 -1.60908 C -2.40406 0.00085 0.32799 C -0.62256 -0.70049 -0.95511 C -0.62243 0.69887 -0.95661 H -2.23804 0.00183 1.41322 H -0.29562 -1.41587 -1.68536 H -0.29433 1.41298 -1.68746 H -3.44952 0.00088 -0.00482 O -1.74876 1.16443 -0.24486 O -1.74952 -1.16411 -0.24278 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.141 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1057 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1113 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1057 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1431 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.453 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0733 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4115 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4114 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0455 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1444 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8897 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0414 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1477 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.888 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0046 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1156 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.5582 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5054 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 95.2489 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.1067 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8082 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6469 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 111.0899 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2126 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.4107 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.3448 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8108 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.209 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.4159 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6441 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 111.0921 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3405 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0112 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1318 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.5089 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.515 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 95.2264 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.1007 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3557 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.7101 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7171 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0656 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0659 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4991 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.8752 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 87.8592 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 101.9261 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7422 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2121 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5705 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.848 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 87.8034 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 101.907 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7713 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2234 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.5874 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1308 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1306 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0331 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.1387 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.087 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0187 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.4058 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.031 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 65.0946 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 155.559 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.0043 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -103.9407 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.4446 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.0809 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.1108 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -155.534 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.0595 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 103.9105 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.7024 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 86.8546 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -158.2907 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.7406 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.7024 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 45.1523 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 68.1609 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -171.2821 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) -56.4274 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 57.2593 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -169.2701 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -57.6702 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -63.9903 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 69.4803 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -178.9197 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 179.2751 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -47.2544 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 64.3456 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0171 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.6358 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -124.9847 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.6743 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0214 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 115.3581 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 124.9418 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -115.4053 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) -0.0258 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 33.717 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -169.6396 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -68.0762 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -86.8352 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 69.8082 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 171.3716 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 158.3157 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -45.0409 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,17) 56.5225 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -57.2553 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 169.2723 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 57.6677 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 63.987 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -69.4854 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 178.91 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -179.2742 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 47.2534 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -64.3511 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 108.2619 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -124.6179 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -8.7172 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -108.2409 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 124.6341 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 8.7335 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) -0.0025 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 103.5073 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -109.991 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -103.6043 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0945 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 146.4072 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 110.0161 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -146.4741 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0276 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 108.4046 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -5.5379 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -159.1628 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -108.4132 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 5.4939 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 159.2194 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 0.600684 0.705133 1.452107 2 6 0 0.599971 -0.702816 1.453040 3 6 0 0.989607 -1.356487 0.291759 4 6 0 2.080359 -0.772300 -0.573973 5 6 0 2.081600 0.770259 -0.574573 6 6 0 0.991607 1.356906 0.290319 7 1 0 0.138941 1.251289 2.269393 8 1 0 0.137966 -1.247466 2.271158 9 1 0 0.834962 -2.429956 0.190696 10 1 0 3.053724 -1.138622 -0.182442 11 1 0 3.055447 1.135260 -0.182946 12 1 0 0.837477 2.430203 0.187214 13 1 0 2.017058 -1.158262 -1.608189 14 1 0 2.019388 1.155608 -1.609076 15 6 0 -2.404055 0.000845 0.327991 16 6 0 -0.622557 -0.700488 -0.955111 17 6 0 -0.622428 0.698870 -0.956609 18 1 0 -2.238042 0.001829 1.413220 19 1 0 -0.295617 -1.415867 -1.685363 20 1 0 -0.294325 1.412978 -1.687464 21 1 0 -3.449517 0.000884 -0.004821 22 8 0 -1.748755 1.164431 -0.244857 23 8 0 -1.749519 -1.164107 -0.242777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407949 0.000000 3 C 2.397487 1.388408 0.000000 4 C 2.911571 2.511007 1.510135 0.000000 5 C 2.510933 2.911424 2.542839 1.542560 0.000000 6 C 1.388301 2.397447 2.713394 2.542813 1.510059 7 H 1.086025 2.167373 3.381592 3.993588 3.477565 8 H 2.167394 1.086006 2.157591 3.477563 3.993384 9 H 3.387451 2.152149 1.089250 2.209877 3.518681 10 H 3.476865 2.980878 2.129063 1.111273 2.177755 11 H 2.980649 3.476253 3.271367 2.177724 1.111294 12 H 2.152183 3.387408 3.791186 3.518549 2.209881 13 H 3.852761 3.403923 2.169044 1.105702 2.189000 14 H 3.403893 3.852926 3.314249 2.189060 1.105695 15 C 3.284527 3.284059 3.655216 4.639101 4.639797 16 C 3.044140 2.700698 2.141049 2.730600 3.101672 17 C 2.701473 3.043911 2.895094 3.100937 2.731815 18 H 2.924810 2.924453 3.677012 4.816306 4.816753 19 H 3.891750 3.340673 2.358885 2.700857 3.415284 20 H 3.340508 3.890902 3.638096 3.413858 2.701228 21 H 4.361506 4.361067 4.651477 5.612600 5.613360 22 O 2.934366 3.447605 3.760533 4.303645 3.864674 23 O 3.448209 2.934057 2.797418 3.864087 4.304571 6 7 8 9 10 6 C 0.000000 7 H 2.157528 0.000000 8 H 3.381594 2.498756 0.000000 9 H 3.791410 4.284506 2.492470 0.000000 10 H 3.271619 4.496569 3.812302 2.594163 0.000000 11 H 2.128977 3.812274 4.495743 4.216744 2.273883 12 H 1.089198 2.492641 4.284552 4.860161 4.217216 13 H 3.313903 4.936487 4.311412 2.500109 1.762900 14 H 2.168999 4.311352 4.936672 4.183099 2.892858 15 C 3.656616 3.435037 3.434538 4.052021 5.598775 16 C 2.896462 3.845353 3.359523 2.535408 3.782066 17 C 2.143117 3.360348 3.845114 3.637286 4.182081 18 H 3.678012 2.818551 2.818193 4.105057 5.643541 19 H 3.639854 4.789849 3.983769 2.413749 3.681538 20 H 2.359744 3.983790 4.789105 4.423903 4.470479 21 H 4.652901 4.428611 4.428148 4.929906 6.604708 22 O 2.798758 3.145218 3.963243 4.448024 5.326514 23 O 3.762110 3.963763 3.144744 2.910295 4.803690 11 12 13 14 15 11 H 0.000000 12 H 2.594858 0.000000 13 H 2.893063 4.182340 0.000000 14 H 1.762861 2.499633 2.313871 0.000000 15 C 5.599475 4.053286 4.963725 4.965134 0.000000 16 C 4.182574 3.638383 2.757469 3.294334 2.304768 17 C 3.783617 2.537157 3.292474 2.759260 2.304698 18 H 5.643885 4.105960 5.346083 5.347073 1.097854 19 H 4.471592 4.425235 2.328257 3.460860 3.241323 20 H 3.682618 2.414568 3.458331 2.329303 3.241472 21 H 6.605535 4.931205 5.813592 5.815148 1.097158 22 O 4.804689 2.911608 4.629787 4.007502 1.453102 23 O 5.327135 4.449326 4.006431 4.631686 1.453034 16 17 18 19 20 16 C 0.000000 17 C 1.399359 0.000000 18 H 2.951615 2.951638 0.000000 19 H 1.073278 2.260531 3.922256 0.000000 20 H 2.260711 1.073197 3.922196 2.828846 0.000000 21 H 3.063768 3.063579 1.865077 3.844280 3.844546 22 O 2.291442 1.411365 2.083330 3.293115 2.063555 23 O 1.411526 2.291413 2.083360 2.063557 3.293338 21 22 23 21 H 0.000000 22 O 2.074621 0.000000 23 O 2.074565 2.328539 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 -0.600684 -0.705133 1.452107 2 6 0 -0.599971 0.702816 1.453040 3 6 0 -0.989607 1.356487 0.291759 4 6 0 -2.080359 0.772300 -0.573973 5 6 0 -2.081600 -0.770259 -0.574573 6 6 0 -0.991607 -1.356906 0.290319 7 1 0 -0.138941 -1.251289 2.269393 8 1 0 -0.137966 1.247466 2.271158 9 1 0 -0.834962 2.429956 0.190696 10 1 0 -3.053724 1.138622 -0.182442 11 1 0 -3.055447 -1.135260 -0.182946 12 1 0 -0.837477 -2.430203 0.187214 13 1 0 -2.017058 1.158262 -1.608189 14 1 0 -2.019388 -1.155608 -1.609076 15 6 0 2.404055 -0.000845 0.327991 16 6 0 0.622557 0.700488 -0.955111 17 6 0 0.622428 -0.698870 -0.956609 18 1 0 2.238042 -0.001829 1.413220 19 1 0 0.295617 1.415867 -1.685363 20 1 0 0.294325 -1.412978 -1.687464 21 1 0 3.449517 -0.000884 -0.004821 22 8 0 1.748755 -1.164431 -0.244857 23 8 0 1.749519 1.164107 -0.242777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533085 1.0814500 0.9943061 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135128263642 -1.332508240861 2.744084361283 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 -1.135128263642 -1.332508240861 2.744084361283 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 -1.135128263642 -1.332508240861 2.744084361283 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135128263642 -1.332508240861 2.744084361283 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.133780958505 1.328129778244 2.745847475765 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.133780958505 1.328129778244 2.745847475765 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.133780958505 1.328129778244 2.745847475765 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.133780958505 1.328129778244 2.745847475765 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.870086322329 2.563388929994 0.551344422441 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.870086322329 2.563388929994 0.551344422441 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.870086322329 2.563388929994 0.551344422441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.870086322329 2.563388929994 0.551344422441 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.931308852350 1.459435435686 -1.084651962034 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.931308852350 1.459435435686 -1.084651962034 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.931308852350 1.459435435686 -1.084651962034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.931308852350 1.459435435686 -1.084651962034 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.933653926231 -1.455578618194 -1.085785797714 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.933653926231 -1.455578618194 -1.085785797714 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.933653926231 -1.455578618194 -1.085785797714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.933653926231 -1.455578618194 -1.085785797714 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.873865640471 -2.564180730994 0.548623216810 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.873865640471 -2.564180730994 0.548623216810 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.873865640471 -2.564180730994 0.548623216810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.873865640471 -2.564180730994 0.548623216810 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.262560422868 -2.364593483869 4.288531073524 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.262560422868 -2.364593483869 4.288531073524 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.260718063403 2.357369139357 4.291866440149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.260718063403 2.357369139357 4.291866440149 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.577849677571 4.591951359781 0.360363030273 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.577849677571 4.591951359781 0.360363030273 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.770702147793 2.151683644023 -0.344765599499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.770702147793 2.151683644023 -0.344765599499 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.773958033522 -2.145330594561 -0.345718021470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.773958033522 -2.145330594561 -0.345718021470 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.582602098556 -4.592418112623 0.353783003879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.582602098556 -4.592418112623 0.353783003879 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.811687317490 2.188797916515 -3.039036964283 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 -3.811687317490 2.188797916515 -3.039036964283 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.816090265004 -2.183782690700 -3.040713151363 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 -3.816090265004 -2.183782690700 -3.040713151363 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.543005512345 -0.001596653658 0.619812979688 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 4.543005512345 -0.001596653658 0.619812979688 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 4.543005512345 -0.001596653658 0.619812979688 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.543005512345 -0.001596653658 0.619812979688 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.176462151395 1.323730556237 -1.804898400870 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.176462151395 1.323730556237 -1.804898400870 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.176462151395 1.323730556237 -1.804898400870 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.176462151395 1.323730556237 -1.804898400870 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.176218445894 -1.320672825632 -1.807729210617 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 50 SP 3 bf 138 - 141 1.176218445894 -1.320672825632 -1.807729210617 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 51 SP 1 bf 142 - 145 1.176218445894 -1.320672825632 -1.807729210617 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.176218445894 -1.320672825632 -1.807729210617 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.229286407895 -0.003456152379 2.670598581153 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.229286407895 -0.003456152379 2.670598581153 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.558635054148 2.675600931294 -3.184874688862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.558635054148 2.675600931294 -3.184874688862 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.556193667815 -2.670141391153 -3.188845003467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.556193667815 -2.670141391153 -3.188845003467 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.518642374686 -0.001670301300 -0.009110554050 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.518642374686 -0.001670301300 -0.009110554050 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.304668034982 -2.200455558110 -0.462712856084 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 O22 Shell 62 SP 3 bf 161 - 164 3.304668034982 -2.200455558110 -0.462712856084 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 O22 Shell 63 SP 1 bf 165 - 168 3.304668034982 -2.200455558110 -0.462712856084 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.304668034982 -2.200455558110 -0.462712856084 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.306111670647 2.199843551945 -0.458782225727 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 O23 Shell 66 SP 3 bf 176 - 179 3.306111670647 2.199843551945 -0.458782225727 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 O23 Shell 67 SP 1 bf 180 - 183 3.306111670647 2.199843551945 -0.458782225727 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.306111670647 2.199843551945 -0.458782225727 0.8000000000D+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 658.6042181114 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485106240 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.31D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.72D-16 2.77D-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 -- -19.16394 -19.16388 -10.28647 -10.24268 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18711 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99340 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73393 -0.63860 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49188 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44313 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39270 -0.38371 -0.36042 -0.35581 -0.34229 Alpha occ. eigenvalues -- -0.33183 -0.32312 -0.31942 -0.27335 -0.19883 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10111 0.10697 Alpha virt. eigenvalues -- 0.11330 0.12969 0.13653 0.14142 0.14560 Alpha virt. eigenvalues -- 0.16579 0.17116 0.17746 0.18603 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20493 0.24266 0.24356 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32776 0.36083 0.43475 Alpha virt. eigenvalues -- 0.46752 0.47749 0.49764 0.50621 0.52495 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56730 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58338 0.60443 0.64150 0.65225 0.65948 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72659 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77587 0.80106 0.81628 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84858 0.84879 0.86326 0.86488 0.88048 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89326 0.90782 0.93821 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96257 0.98250 1.02985 Alpha virt. eigenvalues -- 1.06449 1.08623 1.12205 1.14494 1.14721 Alpha virt. eigenvalues -- 1.19661 1.22465 1.23174 1.24552 1.29749 Alpha virt. eigenvalues -- 1.34491 1.37460 1.43126 1.44011 1.46356 Alpha virt. eigenvalues -- 1.47630 1.48040 1.54389 1.58076 1.63307 Alpha virt. eigenvalues -- 1.65280 1.65743 1.71053 1.72668 1.75634 Alpha virt. eigenvalues -- 1.76379 1.78708 1.85420 1.86720 1.89052 Alpha virt. eigenvalues -- 1.90422 1.93702 1.97105 1.98521 1.99430 Alpha virt. eigenvalues -- 2.01697 2.02783 2.02906 2.07052 2.09491 Alpha virt. eigenvalues -- 2.12024 2.15216 2.17240 2.19878 2.24156 Alpha virt. eigenvalues -- 2.24881 2.28814 2.29741 2.31929 2.32810 Alpha virt. eigenvalues -- 2.36715 2.40700 2.41056 2.44791 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51502 2.54839 2.59471 2.63291 Alpha virt. eigenvalues -- 2.65854 2.68552 2.69545 2.70088 2.73519 Alpha virt. eigenvalues -- 2.75553 2.83977 2.85341 2.86957 2.93932 Alpha virt. eigenvalues -- 3.12536 3.13301 4.01604 4.11850 4.15137 Alpha virt. eigenvalues -- 4.24720 4.28716 4.38995 4.42130 4.46473 Alpha virt. eigenvalues -- 4.52190 4.64568 4.89264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16394 -19.16388 -10.28647 -10.24268 -10.24215 1 1 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 2 2S 0.00006 -0.00006 -0.00013 -0.00023 -0.00048 3 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00003 5 2PZ -0.00003 0.00000 -0.00001 0.00015 0.00016 6 3S -0.00065 0.00066 0.00131 -0.00006 0.00142 7 3PX -0.00005 0.00004 0.00006 0.00006 0.00033 8 3PY -0.00022 0.00018 -0.00025 0.00029 0.00161 9 3PZ 0.00024 -0.00019 -0.00036 -0.00015 0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 11 4YY 0.00006 -0.00002 -0.00006 -0.00012 -0.00015 12 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 13 4XY -0.00001 0.00002 -0.00002 0.00006 0.00008 14 4XZ -0.00002 0.00000 0.00002 -0.00006 -0.00005 15 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00002 16 2 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 17 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 18 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 19 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 20 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 21 3S 0.00070 -0.00060 0.00132 -0.00003 -0.00142 22 3PX 0.00005 -0.00005 0.00006 0.00006 -0.00032 23 3PY -0.00020 0.00020 0.00025 -0.00032 0.00161 24 3PZ -0.00021 0.00022 -0.00036 -0.00015 -0.00004 25 4XX -0.00004 0.00007 -0.00011 -0.00014 0.00018 26 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 27 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 28 4XY -0.00002 0.00001 0.00002 -0.00006 0.00008 29 4XZ 0.00000 -0.00002 0.00002 -0.00006 0.00005 30 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 32 2S 0.00002 -0.00010 0.00017 -0.00049 0.00101 33 2PX 0.00001 0.00007 0.00002 -0.00004 -0.00003 34 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 36 3S -0.00034 0.00089 -0.00123 0.00205 -0.00436 37 3PX -0.00007 -0.00025 -0.00029 0.00112 -0.00153 38 3PY 0.00018 -0.00032 0.00060 -0.00032 0.00116 39 3PZ -0.00007 -0.00033 -0.00042 -0.00013 -0.00011 40 4XX -0.00001 0.00004 0.00004 -0.00004 0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 42 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 43 4XY 0.00001 0.00002 0.00004 -0.00010 0.00017 44 4XZ -0.00001 0.00000 -0.00003 -0.00010 0.00014 45 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 46 4 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 47 2S -0.00003 0.00014 -0.00006 -0.00013 0.00011 48 2PX -0.00001 0.00001 -0.00001 -0.00014 0.00013 49 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 50 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 51 3S 0.00031 -0.00096 0.00014 0.00028 0.00032 52 3PX 0.00018 -0.00048 0.00023 0.00037 -0.00039 53 3PY -0.00015 0.00003 -0.00017 0.00004 -0.00019 54 3PZ 0.00001 -0.00012 0.00008 -0.00036 0.00053 55 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 56 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 57 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 58 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 59 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 60 4YZ 0.00000 -0.00001 -0.00001 0.00003 -0.00006 61 5 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 62 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 63 2PX 0.00001 -0.00001 -0.00001 -0.00013 -0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 65 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 66 3S -0.00098 0.00024 0.00014 0.00028 -0.00031 67 3PX -0.00049 0.00015 0.00022 0.00036 0.00040 68 3PY -0.00004 0.00015 0.00017 -0.00004 -0.00019 69 3PZ -0.00012 0.00001 0.00008 -0.00035 -0.00053 70 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 71 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 72 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 73 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 74 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 75 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 76 6 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 77 2S -0.00010 0.00002 0.00017 -0.00047 -0.00102 78 2PX 0.00007 0.00001 0.00002 -0.00005 0.00003 79 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 80 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 81 3S 0.00091 -0.00027 -0.00122 0.00196 0.00440 82 3PX -0.00025 -0.00009 -0.00029 0.00109 0.00155 83 3PY 0.00034 -0.00015 -0.00060 0.00030 0.00117 84 3PZ -0.00032 -0.00009 -0.00042 -0.00013 0.00011 85 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 86 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00026 87 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 88 4XY -0.00002 -0.00001 -0.00003 0.00010 0.00017 89 4XZ 0.00001 -0.00001 -0.00003 -0.00010 -0.00014 90 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 91 7 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 92 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 93 8 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 94 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 95 9 H 1S 0.00000 0.00002 0.00001 -0.00011 0.00014 96 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 97 10 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 98 2S 0.00005 -0.00009 0.00008 0.00039 -0.00042 99 11 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 100 2S -0.00009 0.00004 0.00008 0.00038 0.00043 101 12 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 102 2S 0.00004 -0.00003 -0.00016 -0.00016 -0.00019 103 13 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 104 2S 0.00001 -0.00003 0.00006 -0.00037 0.00026 105 14 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 106 2S -0.00003 0.00001 0.00006 -0.00036 -0.00027 107 15 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 108 2S 0.00019 0.00020 0.04856 -0.00063 -0.00001 109 2PX -0.00012 -0.00013 -0.00075 -0.00005 0.00000 110 2PY -0.00029 0.00027 0.00000 0.00000 0.00012 111 2PZ -0.00012 -0.00013 -0.00055 -0.00008 0.00000 112 3S -0.00186 -0.00200 -0.01419 0.00283 0.00003 113 3PX 0.00039 0.00042 0.00099 -0.00136 -0.00001 114 3PY 0.00079 -0.00074 0.00000 0.00000 0.00018 115 3PZ 0.00040 0.00043 0.00022 -0.00067 -0.00001 116 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 117 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 118 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 119 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 120 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 121 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 122 16 C 1S -0.00001 0.00000 -0.00015 0.70900 -0.69546 123 2S 0.00006 0.00025 -0.00042 0.03505 -0.03547 124 2PX -0.00005 0.00027 0.00001 0.00032 -0.00027 125 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 126 2PZ -0.00003 0.00017 0.00000 0.00054 -0.00062 127 3S 0.00021 -0.00209 0.00097 -0.00828 0.02094 128 3PX 0.00049 -0.00110 0.00072 0.00014 0.00040 129 3PY 0.00000 -0.00074 -0.00052 -0.00073 -0.00508 130 3PZ 0.00041 -0.00072 0.00075 -0.00107 0.00365 131 4XX -0.00004 0.00014 0.00007 -0.00639 0.00599 132 4YY -0.00011 0.00009 -0.00004 -0.00643 0.00566 133 4ZZ -0.00003 0.00005 -0.00006 -0.00639 0.00594 134 4XY 0.00002 0.00009 -0.00004 0.00007 0.00005 135 4XZ -0.00002 0.00007 0.00015 0.00017 -0.00015 136 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00002 137 17 C 1S 0.00000 -0.00001 -0.00015 0.69510 0.70935 138 2S 0.00024 0.00008 -0.00042 0.03434 0.03616 139 2PX 0.00028 -0.00003 0.00001 0.00032 0.00028 140 2PY -0.00015 -0.00003 -0.00014 -0.00023 0.00013 141 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 142 3S -0.00210 0.00007 0.00097 -0.00784 -0.02109 143 3PX -0.00113 0.00042 0.00072 0.00015 -0.00040 144 3PY 0.00074 0.00005 0.00052 0.00083 -0.00506 145 3PZ -0.00074 0.00035 0.00075 -0.00100 -0.00368 146 4XX 0.00014 -0.00003 0.00007 -0.00628 -0.00612 147 4YY 0.00010 -0.00010 -0.00004 -0.00631 -0.00579 148 4ZZ 0.00006 -0.00003 -0.00006 -0.00627 -0.00607 149 4XY -0.00009 -0.00002 0.00004 -0.00007 0.00005 150 4XZ 0.00008 -0.00001 0.00015 0.00017 0.00015 151 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 152 18 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 153 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 154 19 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 155 2S 0.00012 0.00009 0.00034 0.00162 -0.00051 156 20 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 157 2S 0.00009 0.00012 0.00034 0.00161 0.00054 158 21 H 1S 0.00011 0.00012 -0.00019 -0.00008 0.00000 159 2S 0.00006 0.00006 0.00242 0.00011 0.00000 160 22 O 1S 0.99213 0.03425 -0.00008 -0.00004 -0.00015 161 2S 0.02571 0.00095 -0.00008 0.00002 -0.00046 162 2PX -0.00024 0.00000 -0.00008 0.00008 0.00005 163 2PY 0.00086 0.00001 0.00000 0.00003 -0.00004 164 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 165 3S 0.01302 0.00030 0.00171 0.00042 0.00429 166 3PX -0.00038 0.00009 0.00059 -0.00045 -0.00080 167 3PY 0.00038 0.00012 -0.00011 -0.00060 0.00049 168 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00002 169 4XX -0.00819 -0.00026 -0.00019 -0.00019 -0.00042 170 4YY -0.00826 -0.00032 -0.00051 -0.00004 -0.00042 171 4ZZ -0.00818 -0.00026 -0.00007 -0.00008 -0.00036 172 4XY -0.00001 0.00001 -0.00017 0.00008 0.00015 173 4XZ -0.00004 -0.00002 -0.00018 -0.00028 -0.00034 174 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 175 23 O 1S -0.03424 0.99213 -0.00008 -0.00004 0.00015 176 2S -0.00083 0.02571 -0.00008 0.00002 0.00046 177 2PX 0.00001 -0.00024 -0.00008 0.00008 -0.00005 178 2PY 0.00004 -0.00086 0.00000 -0.00003 -0.00004 179 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 180 3S -0.00060 0.01301 0.00171 0.00051 -0.00428 181 3PX 0.00011 -0.00037 0.00059 -0.00046 0.00080 182 3PY -0.00009 -0.00039 0.00011 0.00059 0.00051 183 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 184 4XX 0.00030 -0.00819 -0.00019 -0.00020 0.00042 185 4YY 0.00025 -0.00826 -0.00052 -0.00005 0.00042 186 4ZZ 0.00031 -0.00818 -0.00007 -0.00009 0.00036 187 4XY -0.00001 0.00001 0.00017 -0.00009 0.00015 188 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00033 189 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.18714 -10.18711 -10.18683 -10.18667 -10.16897 1 1 C 1S 0.00083 0.01421 -0.00587 -0.00355 0.72181 2 2S -0.00007 0.00018 -0.00029 -0.00031 0.03603 3 2PX 0.00002 0.00014 0.00003 0.00001 0.00016 4 2PY -0.00006 0.00012 -0.00010 0.00000 -0.00010 5 2PZ 0.00013 0.00010 0.00002 0.00013 -0.00031 6 3S -0.00374 0.00973 -0.00134 -0.00299 -0.00878 7 3PX 0.00112 -0.00215 0.00017 0.00079 -0.00010 8 3PY -0.00052 -0.00021 0.00019 -0.00031 0.00057 9 3PZ 0.00225 -0.00511 0.00046 0.00122 0.00137 10 4XX -0.00008 -0.00027 0.00004 -0.00002 -0.00680 11 4YY 0.00002 -0.00029 0.00007 0.00001 -0.00687 12 4ZZ -0.00006 -0.00028 0.00006 0.00002 -0.00672 13 4XY 0.00001 -0.00010 0.00001 -0.00002 -0.00001 14 4XZ 0.00000 0.00000 0.00005 0.00003 0.00012 15 4YZ -0.00003 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0.00006 155 2S -0.00032 -0.00038 -0.00031 0.00102 0.00036 156 20 H 1S 0.00007 -0.00029 0.00004 -0.00014 0.00007 157 2S -0.00044 -0.00028 -0.00029 -0.00101 0.00042 158 21 H 1S -0.00003 -0.00002 0.00001 0.00000 0.00008 159 2S -0.00022 -0.00018 0.00011 0.00000 0.00064 160 22 O 1S -0.00004 0.00005 -0.00005 -0.00009 0.00006 161 2S -0.00021 0.00028 -0.00024 -0.00045 0.00033 162 2PX 0.00001 -0.00001 0.00002 0.00003 0.00002 163 2PY 0.00000 0.00001 -0.00001 -0.00001 0.00004 164 2PZ -0.00002 -0.00002 0.00003 0.00002 -0.00003 165 3S 0.00140 -0.00204 0.00131 0.00290 -0.00200 166 3PX -0.00051 0.00099 -0.00049 -0.00098 0.00019 167 3PY 0.00032 -0.00024 0.00015 0.00039 -0.00074 168 3PZ 0.00005 0.00028 -0.00031 -0.00039 -0.00006 169 4XX -0.00004 0.00002 -0.00009 -0.00014 0.00019 170 4YY -0.00012 0.00013 -0.00013 -0.00026 0.00003 171 4ZZ -0.00011 0.00019 -0.00016 -0.00027 0.00019 172 4XY -0.00004 0.00004 -0.00004 -0.00007 0.00004 173 4XZ 0.00000 -0.00003 0.00004 0.00003 -0.00003 174 4YZ 0.00000 -0.00003 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108 2S 0.71441 109 2PX 0.70975 110 2PY 0.51691 111 2PZ 0.73156 112 3S 0.46943 113 3PX 0.23150 114 3PY 0.10868 115 3PZ 0.24872 116 4XX 0.01212 117 4YY 0.00097 118 4ZZ 0.01387 119 4XY 0.01754 120 4XZ 0.00776 121 4YZ 0.01663 122 16 C 1S 1.99235 123 2S 0.70386 124 2PX 0.59062 125 2PY 0.75221 126 2PZ 0.65197 127 3S 0.49980 128 3PX 0.22988 129 3PY 0.17305 130 3PZ 0.28463 131 4XX -0.00428 132 4YY 0.00770 133 4ZZ -0.00640 134 4XY 0.01188 135 4XZ 0.01192 136 4YZ 0.01306 137 17 C 1S 1.99235 138 2S 0.70390 139 2PX 0.59068 140 2PY 0.75204 141 2PZ 0.65209 142 3S 0.49966 143 3PX 0.23000 144 3PY 0.17287 145 3PZ 0.28463 146 4XX -0.00430 147 4YY 0.00767 148 4ZZ -0.00639 149 4XY 0.01190 150 4XZ 0.01191 151 4YZ 0.01306 152 18 H 1S 0.53879 153 2S 0.31007 154 19 H 1S 0.53159 155 2S 0.30282 156 20 H 1S 0.53160 157 2S 0.30281 158 21 H 1S 0.53920 159 2S 0.31090 160 22 O 1S 1.99239 161 2S 0.89949 162 2PX 0.91390 163 2PY 0.95095 164 2PZ 1.03244 165 3S 1.02312 166 3PX 0.50559 167 3PY 0.56746 168 3PZ 0.59980 169 4XX 0.00218 170 4YY -0.00150 171 4ZZ -0.00785 172 4XY 0.00779 173 4XZ 0.00380 174 4YZ 0.00597 175 23 O 1S 1.99239 176 2S 0.89947 177 2PX 0.91390 178 2PY 0.95069 179 2PZ 1.03271 180 3S 1.02316 181 3PX 0.50562 182 3PY 0.56726 183 3PZ 0.60006 184 4XX 0.00219 185 4YY -0.00148 186 4ZZ -0.00788 187 4XY 0.00777 188 4XZ 0.00380 189 4YZ 0.00595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882315 0.551336 -0.040444 -0.029302 -0.024943 0.528143 2 C 0.551336 4.882843 0.527943 -0.024922 -0.029301 -0.040511 3 C -0.040444 0.527943 5.034333 0.365830 -0.038493 -0.023551 4 C -0.029302 -0.024922 0.365830 5.086262 0.334337 -0.038518 5 C -0.024943 -0.029301 -0.038493 0.334337 5.085884 0.365987 6 C 0.528143 -0.040511 -0.023551 -0.038518 0.365987 5.034087 7 H 0.368946 -0.050682 0.005936 -0.000132 0.005177 -0.050522 8 H -0.050659 0.368954 -0.050511 0.005176 -0.000131 0.005938 9 H 0.006847 -0.036888 0.361973 -0.051161 0.005493 0.000280 10 H 0.002363 -0.006282 -0.032993 0.363266 -0.035414 0.002072 11 H -0.006294 0.002367 0.002074 -0.035459 0.363309 -0.033057 12 H -0.036895 0.006847 0.000277 0.005494 -0.051181 0.361984 13 H 0.000771 0.004050 -0.039195 0.359000 -0.030687 0.002020 14 H 0.004048 0.000771 0.002019 -0.030672 0.359031 -0.039145 15 C -0.000109 -0.000098 0.000364 -0.000034 -0.000033 0.000366 16 C -0.036016 -0.021787 0.159180 -0.025230 -0.012961 -0.012606 17 C -0.021614 -0.036134 -0.012673 -0.013007 -0.025058 0.158928 18 H -0.000756 -0.000769 0.001405 -0.000039 -0.000039 0.001399 19 H 0.001385 0.000178 -0.034903 -0.002559 0.000139 0.002267 20 H 0.000160 0.001388 0.002271 0.000144 -0.002545 -0.034791 21 H 0.000461 0.000462 -0.000134 0.000005 0.000005 -0.000134 22 O 0.003088 0.002969 -0.000170 0.000258 0.000862 -0.032935 23 O 0.002943 0.003098 -0.033022 0.000869 0.000256 -0.000163 7 8 9 10 11 12 1 C 0.368946 -0.050659 0.006847 0.002363 -0.006294 -0.036895 2 C -0.050682 0.368954 -0.036888 -0.006282 0.002367 0.006847 3 C 0.005936 -0.050511 0.361973 -0.032993 0.002074 0.000277 4 C -0.000132 0.005176 -0.051161 0.363266 -0.035459 0.005494 5 C 0.005177 -0.000131 0.005493 -0.035414 0.363309 -0.051181 6 C -0.050522 0.005938 0.000280 0.002072 -0.033057 0.361984 7 H 0.612731 -0.007235 -0.000140 0.000006 -0.000024 -0.007364 8 H -0.007235 0.612694 -0.007364 -0.000024 0.000005 -0.000140 9 H -0.000140 -0.007364 0.607353 -0.000904 -0.000119 -0.000004 10 H 0.000006 -0.000024 -0.000904 0.608890 -0.011025 -0.000119 11 H -0.000024 0.000005 -0.000119 -0.011025 0.608962 -0.000891 12 H -0.007364 -0.000140 -0.000004 -0.000119 -0.000891 0.607344 13 H 0.000015 -0.000175 -0.001357 -0.042673 0.004908 -0.000179 14 H -0.000175 0.000015 -0.000179 0.004901 -0.042690 -0.001372 15 C -0.000235 -0.000235 -0.000119 0.000001 0.000001 -0.000118 16 C 0.000524 0.000654 -0.014518 0.002915 0.000493 0.001632 17 C 0.000660 0.000523 0.001643 0.000494 0.002906 -0.014462 18 H 0.001128 0.001126 -0.000006 0.000002 0.000002 -0.000006 19 H 0.000013 -0.000176 -0.000552 -0.000344 0.000025 -0.000062 20 H -0.000176 0.000013 -0.000062 0.000025 -0.000344 -0.000539 21 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 22 O 0.000091 -0.000045 -0.000020 -0.000001 -0.000042 0.001669 23 O -0.000046 0.000098 0.001671 -0.000042 -0.000001 -0.000020 13 14 15 16 17 18 1 C 0.000771 0.004048 -0.000109 -0.036016 -0.021614 -0.000756 2 C 0.004050 0.000771 -0.000098 -0.021787 -0.036134 -0.000769 3 C -0.039195 0.002019 0.000364 0.159180 -0.012673 0.001405 4 C 0.359000 -0.030672 -0.000034 -0.025230 -0.013007 -0.000039 5 C -0.030687 0.359031 -0.000033 -0.012961 -0.025058 -0.000039 6 C 0.002020 -0.039145 0.000366 -0.012606 0.158928 0.001399 7 H 0.000015 -0.000175 -0.000235 0.000524 0.000660 0.001128 8 H -0.000175 0.000015 -0.000235 0.000654 0.000523 0.001126 9 H -0.001357 -0.000179 -0.000119 -0.014518 0.001643 -0.000006 10 H -0.042673 0.004901 0.000001 0.002915 0.000494 0.000002 11 H 0.004908 -0.042690 0.000001 0.000493 0.002906 0.000002 12 H -0.000179 -0.001372 -0.000118 0.001632 -0.014462 -0.000006 13 H 0.627324 -0.012260 -0.000011 -0.006438 0.000642 -0.000003 14 H -0.012260 0.627259 -0.000011 0.000639 -0.006428 -0.000003 15 C -0.000011 -0.000011 4.669238 -0.053348 -0.053328 0.361535 16 C -0.006438 0.000639 -0.053348 4.932141 0.471546 0.003746 17 C 0.000642 -0.006428 -0.053328 0.471546 4.931882 0.003757 18 H -0.000003 -0.000003 0.361535 0.003746 0.003757 0.626059 19 H 0.008651 -0.000585 0.005550 0.367971 -0.040664 -0.000345 20 H -0.000588 0.008622 0.005553 -0.040685 0.367992 -0.000344 21 H 0.000000 0.000000 0.355656 0.004162 0.004153 -0.059682 22 O -0.000005 0.000186 0.250603 -0.036301 0.226612 -0.044651 23 O 0.000187 -0.000005 0.250675 0.226544 -0.036296 -0.044649 19 20 21 22 23 1 C 0.001385 0.000160 0.000461 0.003088 0.002943 2 C 0.000178 0.001388 0.000462 0.002969 0.003098 3 C -0.034903 0.002271 -0.000134 -0.000170 -0.033022 4 C -0.002559 0.000144 0.000005 0.000258 0.000869 5 C 0.000139 -0.002545 0.000005 0.000862 0.000256 6 C 0.002267 -0.034791 -0.000134 -0.032935 -0.000163 7 H 0.000013 -0.000176 -0.000005 0.000091 -0.000046 8 H -0.000176 0.000013 -0.000005 -0.000045 0.000098 9 H -0.000552 -0.000062 0.000001 -0.000020 0.001671 10 H -0.000344 0.000025 0.000000 -0.000001 -0.000042 11 H 0.000025 -0.000344 0.000000 -0.000042 -0.000001 12 H -0.000062 -0.000539 0.000001 0.001669 -0.000020 13 H 0.008651 -0.000588 0.000000 -0.000005 0.000187 14 H -0.000585 0.008622 0.000000 0.000186 -0.000005 15 C 0.005550 0.005553 0.355656 0.250603 0.250675 16 C 0.367971 -0.040685 0.004162 -0.036301 0.226544 17 C -0.040664 0.367992 0.004153 0.226612 -0.036296 18 H -0.000345 -0.000344 -0.059682 -0.044651 -0.044649 19 H 0.562711 -0.001618 0.000067 0.002058 -0.034802 20 H -0.001618 0.562608 0.000066 -0.034806 0.002058 21 H 0.000067 0.000066 0.620125 -0.037547 -0.037561 22 O 0.002058 -0.034806 -0.037547 8.234518 -0.040868 23 O -0.034802 0.002058 -0.037561 -0.040868 8.234707 Mulliken charges: 1 1 C -0.105770 2 C -0.105833 3 C -0.157515 4 C -0.269605 5 C -0.269691 6 C -0.157537 7 H 0.121507 8 H 0.121505 9 H 0.128131 10 H 0.144887 11 H 0.144894 12 H 0.128103 13 H 0.126002 14 H 0.126034 15 C 0.208135 16 C 0.087746 17 C 0.087928 18 H 0.151134 19 H 0.165594 20 H 0.165599 21 H 0.149904 22 O -0.495521 23 O -0.495631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015736 2 C 0.015672 3 C -0.029384 4 C 0.001284 5 C 0.001237 6 C -0.029434 15 C 0.509173 16 C 0.253340 17 C 0.253526 22 O -0.495521 23 O -0.495631 APT charges: 1 1 C -0.497310 2 C -0.497481 3 C -0.482297 4 C -0.945674 5 C -0.946039 6 C -0.482001 7 H 0.489206 8 H 0.489218 9 H 0.466521 10 H 0.558203 11 H 0.558168 12 H 0.466480 13 H 0.407535 14 H 0.407816 15 C -0.524192 16 C -0.353733 17 C -0.353621 18 H 0.304554 19 H 0.483227 20 H 0.483113 21 H 0.634290 22 O -0.332873 23 O -0.333110 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008104 2 C -0.008262 3 C -0.015775 4 C 0.020064 5 C 0.019945 6 C -0.015521 15 C 0.414652 16 C 0.129494 17 C 0.129491 22 O -0.332873 23 O -0.333110 Electronic spatial extent (au): = 1410.8875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4373 Y= 0.0003 Z= -0.6649 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6242 YY= -66.2822 ZZ= -62.7811 XY= -0.0047 XZ= 3.8735 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0617 YY= -1.7197 ZZ= 1.7814 XY= -0.0047 XZ= 3.8735 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3757 YYY= 0.0083 ZZZ= -3.1463 XYY= -4.3867 XXY= -0.0137 XXZ= 2.2998 XZZ= 9.8016 YZZ= -0.0078 YYZ= -2.9600 XYZ= -0.0150 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6755 YYYY= -455.1833 ZZZZ= -374.2232 XXXY= -0.0593 XXXZ= 9.5830 YYYX= 0.0084 YYYZ= -0.0022 ZZZX= 10.5947 ZZZY= 0.0180 XXYY= -266.3763 XXZZ= -239.5870 YYZZ= -133.3059 XXYZ= -0.0050 YYXZ= 2.6241 ZZXY= 0.0047 N-N= 6.586042181114D+02 E-N=-2.482277391096D+03 KE= 4.957890855501D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163937 29.027138 2 O -19.163883 29.027141 3 O -10.286465 15.889739 4 O -10.242684 15.882574 5 O -10.242148 15.893708 6 O -10.187141 15.884948 7 O -10.187108 15.885987 8 O -10.186832 15.885267 9 O -10.186667 15.891368 10 O -10.168968 15.876896 11 O -10.168459 15.886266 12 O -1.082305 2.281202 13 O -0.993396 2.765546 14 O -0.837180 1.387754 15 O -0.757764 1.701613 16 O -0.738128 1.479146 17 O -0.733934 1.508594 18 O -0.638598 1.878887 19 O -0.608265 1.658071 20 O -0.605049 1.474608 21 O -0.588935 1.404252 22 O -0.528071 1.220426 23 O -0.500988 1.094882 24 O -0.491876 1.131308 25 O -0.473670 1.379869 26 O -0.455841 1.073822 27 O -0.443129 1.579103 28 O -0.425382 1.499374 29 O -0.410447 1.463007 30 O -0.399137 1.225095 31 O -0.392703 1.412523 32 O -0.383711 1.619428 33 O -0.360422 1.477698 34 O -0.355806 1.406709 35 O -0.342289 2.177004 36 O -0.331830 1.831867 37 O -0.323120 1.598761 38 O -0.319421 1.390227 39 O -0.273354 1.543094 40 O -0.198827 1.476987 41 O -0.186867 1.722656 42 V 0.005908 1.530569 43 V 0.019115 1.559261 44 V 0.078055 0.905477 45 V 0.101107 1.301733 46 V 0.106968 1.765909 47 V 0.113303 0.959955 48 V 0.129689 1.412602 49 V 0.136531 1.020834 50 V 0.141422 1.650830 51 V 0.145596 1.326997 52 V 0.165785 1.507119 53 V 0.171158 1.265984 54 V 0.177463 2.082242 55 V 0.186030 1.325503 56 V 0.193993 1.257336 57 V 0.201055 1.189975 58 V 0.204931 1.856997 59 V 0.242656 1.294906 60 V 0.243556 1.344183 61 V 0.246195 1.480022 62 V 0.309018 1.659790 63 V 0.313274 1.479163 64 V 0.327759 1.969935 65 V 0.360830 2.360663 66 V 0.434745 1.985520 67 V 0.467520 1.773609 68 V 0.477493 1.914332 69 V 0.497637 1.773324 70 V 0.506214 2.036750 71 V 0.524946 2.185546 72 V 0.535790 2.539198 73 V 0.537502 1.838615 74 V 0.567299 1.920585 75 V 0.568547 2.043326 76 V 0.577418 1.970507 77 V 0.583385 2.334150 78 V 0.604435 2.045971 79 V 0.641500 2.022093 80 V 0.652253 2.614559 81 V 0.659479 2.489369 82 V 0.688219 2.482668 83 V 0.702197 2.264404 84 V 0.726590 2.406966 85 V 0.744901 2.523427 86 V 0.774374 2.629634 87 V 0.775867 2.355307 88 V 0.801060 2.693039 89 V 0.816276 2.476740 90 V 0.837216 2.554265 91 V 0.837926 2.585264 92 V 0.848579 2.555682 93 V 0.848791 2.769677 94 V 0.863258 2.746096 95 V 0.864885 2.527333 96 V 0.880483 2.371768 97 V 0.884232 2.798216 98 V 0.892391 2.699062 99 V 0.893259 2.452253 100 V 0.907818 2.747311 101 V 0.938210 2.571971 102 V 0.944819 2.524739 103 V 0.954405 2.755063 104 V 0.962569 2.530088 105 V 0.982501 2.441730 106 V 1.029853 2.690059 107 V 1.064491 2.450725 108 V 1.086234 2.993789 109 V 1.122048 2.877108 110 V 1.144943 2.503327 111 V 1.147206 2.554053 112 V 1.196606 2.585838 113 V 1.224654 2.451392 114 V 1.231743 2.877394 115 V 1.245519 2.477825 116 V 1.297488 2.511543 117 V 1.344907 2.607583 118 V 1.374604 3.124225 119 V 1.431255 2.578164 120 V 1.440111 2.656844 121 V 1.463563 2.576118 122 V 1.476301 2.705283 123 V 1.480403 2.654446 124 V 1.543888 2.793716 125 V 1.580762 2.915967 126 V 1.633071 2.802498 127 V 1.652796 2.866652 128 V 1.657431 2.802539 129 V 1.710533 2.860729 130 V 1.726683 2.975129 131 V 1.756342 2.871267 132 V 1.763787 3.101055 133 V 1.787081 3.000121 134 V 1.854200 3.079514 135 V 1.867203 3.244114 136 V 1.890522 3.359560 137 V 1.904222 3.244844 138 V 1.937021 3.850623 139 V 1.971054 3.351385 140 V 1.985213 3.390100 141 V 1.994299 3.626850 142 V 2.016969 3.348324 143 V 2.027833 3.710403 144 V 2.029061 3.573914 145 V 2.070515 3.515230 146 V 2.094910 3.415680 147 V 2.120237 3.509935 148 V 2.152160 3.660202 149 V 2.172404 3.668638 150 V 2.198783 3.524743 151 V 2.241557 3.550114 152 V 2.248808 3.642991 153 V 2.288144 3.666762 154 V 2.297412 3.636172 155 V 2.319293 3.622307 156 V 2.328102 3.671654 157 V 2.367152 3.732992 158 V 2.407004 3.698368 159 V 2.410563 3.830584 160 V 2.447913 3.862825 161 V 2.458521 3.838626 162 V 2.462209 3.861106 163 V 2.515018 3.921466 164 V 2.548389 4.010060 165 V 2.594712 4.321151 166 V 2.632914 4.380410 167 V 2.658540 4.255559 168 V 2.685518 4.264738 169 V 2.695446 4.394449 170 V 2.700878 4.328864 171 V 2.735190 4.248786 172 V 2.755533 4.280777 173 V 2.839769 4.447669 174 V 2.853412 4.626882 175 V 2.869567 4.634569 176 V 2.939319 4.756073 177 V 3.125358 4.954527 178 V 3.133012 4.821310 179 V 4.016037 10.859776 180 V 4.118498 10.602743 181 V 4.151365 10.153172 182 V 4.247198 10.260480 183 V 4.287157 10.374916 184 V 4.389947 10.568740 185 V 4.421298 10.507710 186 V 4.464727 10.424708 187 V 4.521901 10.546756 188 V 4.645684 10.712780 189 V 4.892640 11.636332 Total kinetic energy from orbitals= 4.957890855501D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.801 0.032 173.596 -16.424 0.027 165.693 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 0.004950954 -0.015229845 0.013677335 2 6 0.004997763 0.015227884 0.013672434 3 6 -0.010992577 0.001639671 -0.018223069 4 6 0.014034378 -0.008932398 -0.000105663 5 6 0.014049593 0.008911573 -0.000111617 6 6 -0.011014151 -0.001678340 -0.018236541 7 1 -0.001471457 0.000389337 -0.000143859 8 1 -0.001480599 -0.000388802 -0.000139931 9 1 0.001648862 -0.000137116 0.003605573 10 1 -0.005667904 0.002522717 -0.003748963 11 1 -0.005670929 -0.002513928 -0.003750897 12 1 0.001649675 0.000171723 0.003617136 13 1 -0.000753827 -0.000229938 0.004959253 14 1 -0.000760580 0.000224528 0.004956258 15 6 0.022879601 -0.000031346 -0.021291111 16 6 -0.004299073 -0.014585408 0.020488096 17 6 -0.004297101 0.014609956 0.020472613 18 1 -0.008494396 0.000001654 -0.002827673 19 1 -0.000374577 0.003920315 -0.011760496 20 1 -0.000375002 -0.003911620 -0.011782155 21 1 -0.000568296 0.000008996 0.007633699 22 8 -0.004001166 -0.018073447 -0.000465214 23 8 -0.003989190 0.018083833 -0.000495207 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879601 RMS 0.009291330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015481901 RMS 0.003589999 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04159 0.00021 0.00190 0.00241 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05196 0.05538 0.07206 0.07278 0.07505 Eigenvalues --- 0.07651 0.07883 0.08526 0.09269 0.09516 Eigenvalues --- 0.09587 0.10109 0.10659 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14578 0.18653 0.19122 Eigenvalues --- 0.23562 0.25505 0.25895 0.26152 0.28654 Eigenvalues --- 0.29816 0.29994 0.30414 0.31513 0.31909 Eigenvalues --- 0.32176 0.32740 0.33970 0.35266 0.35278 Eigenvalues --- 0.35974 0.36063 0.37418 0.38793 0.39131 Eigenvalues --- 0.41543 0.41727 0.43883 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 0.55213 0.55151 0.18642 -0.18636 -0.14247 D82 R21 D11 D5 D14 1 0.14229 -0.13194 -0.12187 0.12182 -0.12042 RFO step: Lambda0=4.205042492D-03 Lambda=-1.19723875D-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)= 0.03930734 RMS(Int)= 0.00049566 Iteration 2 RMS(Cart)= 0.00048802 RMS(Int)= 0.00016050 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66064 -0.01156 0.00000 0.00281 0.00252 2.66316 R2 2.62351 0.01188 0.00000 -0.00450 -0.00464 2.61887 R3 2.05229 0.00071 0.00000 0.00191 0.00191 2.05420 R4 2.62371 0.01188 0.00000 -0.00458 -0.00471 2.61900 R5 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R6 2.85374 0.00361 0.00000 0.00561 0.00557 2.85931 R7 2.05838 -0.00043 0.00000 -0.00077 -0.00077 2.05761 R8 4.04600 0.00087 0.00000 0.18402 0.18414 4.23014 R9 2.91502 0.00339 0.00000 0.01879 0.01867 2.93368 R10 2.10000 -0.00712 0.00000 -0.01744 -0.01744 2.08256 R11 2.08947 -0.00452 0.00000 -0.01017 -0.01017 2.07930 R12 2.85360 0.00361 0.00000 0.00568 0.00563 2.85923 R13 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08259 R14 2.08946 -0.00452 0.00000 -0.01017 -0.01017 2.07929 R15 2.05829 -0.00041 0.00000 -0.00071 -0.00071 2.05757 R16 4.04990 0.00085 0.00000 0.18317 0.18330 4.23320 R17 2.07464 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R18 2.07333 -0.00177 0.00000 0.00231 0.00231 2.07564 R19 2.74596 -0.01548 0.00000 -0.04372 -0.04352 2.70245 R20 2.74584 -0.01548 0.00000 -0.04367 -0.04347 2.70236 R21 2.64440 0.00245 0.00000 -0.02296 -0.02280 2.62161 R22 2.02820 0.00527 0.00000 0.00882 0.00882 2.03702 R23 2.66740 -0.00893 0.00000 -0.03082 -0.03090 2.63650 R24 2.02805 0.00531 0.00000 0.00890 0.00890 2.03695 R25 2.66709 -0.00893 0.00000 -0.03071 -0.03079 2.63630 A1 2.06028 -0.00029 0.00000 0.00496 0.00481 2.06509 A2 2.09691 0.00015 0.00000 -0.00213 -0.00225 2.09466 A3 2.10992 -0.00012 0.00000 -0.00752 -0.00760 2.10232 A4 2.06021 -0.00030 0.00000 0.00496 0.00480 2.06501 A5 2.09697 0.00015 0.00000 -0.00217 -0.00228 2.09469 A6 2.10989 -0.00011 0.00000 -0.00750 -0.00758 2.10231 A7 2.09448 0.00006 0.00000 0.00587 0.00602 2.10049 A8 2.09641 -0.00077 0.00000 -0.00750 -0.00764 2.08877 A9 1.70271 0.00251 0.00000 0.00309 0.00310 1.70581 A10 2.01595 -0.00079 0.00000 0.00430 0.00428 2.02023 A11 1.66241 0.00102 0.00000 -0.01266 -0.01283 1.64958 A12 1.71228 0.00002 0.00000 0.00306 0.00325 1.71553 A13 1.96888 -0.00151 0.00000 -0.00031 -0.00051 1.96836 A14 1.87879 0.00169 0.00000 0.00318 0.00323 1.88203 A15 1.93889 -0.00148 0.00000 -0.00832 -0.00825 1.93064 A16 1.90612 0.00023 0.00000 -0.00333 -0.00319 1.90293 A17 1.92703 0.00171 0.00000 0.00922 0.00921 1.93624 A18 1.83861 -0.00055 0.00000 -0.00061 -0.00064 1.83797 A19 1.96892 -0.00151 0.00000 -0.00031 -0.00052 1.96840 A20 1.90606 0.00023 0.00000 -0.00332 -0.00318 1.90288 A21 1.92712 0.00171 0.00000 0.00919 0.00918 1.93630 A22 1.87874 0.00169 0.00000 0.00318 0.00324 1.88198 A23 1.93892 -0.00148 0.00000 -0.00832 -0.00825 1.93067 A24 1.83854 -0.00054 0.00000 -0.00057 -0.00060 1.83794 A25 2.09459 0.00006 0.00000 0.00579 0.00594 2.10053 A26 2.09670 -0.00076 0.00000 -0.00758 -0.00772 2.08897 A27 1.70185 0.00252 0.00000 0.00328 0.00330 1.70515 A28 2.01612 -0.00078 0.00000 0.00427 0.00426 2.02037 A29 1.66201 0.00103 0.00000 -0.01253 -0.01270 1.64932 A30 1.71218 0.00001 0.00000 0.00316 0.00335 1.71553 A31 2.03079 -0.00764 0.00000 -0.07380 -0.07372 1.95707 A32 1.89735 0.00171 0.00000 0.01535 0.01505 1.91240 A33 1.89747 0.00171 0.00000 0.01533 0.01502 1.91249 A34 1.88610 0.00076 0.00000 0.01880 0.01841 1.90451 A35 1.88611 0.00077 0.00000 0.01881 0.01842 1.90452 A36 1.85876 0.00363 0.00000 0.01214 0.01205 1.87081 A37 1.88278 -0.00060 0.00000 -0.00886 -0.00864 1.87413 A38 1.53343 0.00226 0.00000 0.00128 0.00044 1.53387 A39 1.77895 0.00558 0.00000 0.01671 0.01662 1.79557 A40 2.29933 -0.00320 0.00000 -0.03810 -0.03818 2.26115 A41 1.90611 -0.00307 0.00000 -0.00135 -0.00143 1.90468 A42 1.94727 0.00302 0.00000 0.03835 0.03848 1.98576 A43 1.88230 -0.00062 0.00000 -0.00883 -0.00861 1.87369 A44 1.53246 0.00227 0.00000 0.00156 0.00073 1.53318 A45 1.77861 0.00558 0.00000 0.01679 0.01670 1.79532 A46 2.29984 -0.00319 0.00000 -0.03822 -0.03830 2.26155 A47 1.90631 -0.00305 0.00000 -0.00138 -0.00146 1.90485 A48 1.94757 0.00302 0.00000 0.03828 0.03840 1.98597 A49 1.86978 0.00119 0.00000 -0.00282 -0.00283 1.86696 A50 1.86978 0.00120 0.00000 -0.00279 -0.00280 1.86698 D1 -0.00058 0.00000 0.00000 0.00007 0.00007 -0.00051 D2 -2.95203 0.00155 0.00000 0.02837 0.02850 -2.92353 D3 2.95112 -0.00154 0.00000 -0.02818 -0.02831 2.92282 D4 -0.00033 0.00001 0.00000 0.00012 0.00012 -0.00020 D5 -0.61795 -0.00355 0.00000 0.01804 0.01801 -0.59994 D6 2.95015 0.00062 0.00000 0.01038 0.01033 2.96047 D7 1.13611 -0.00077 0.00000 0.00666 0.00646 1.14257 D8 2.71502 -0.00203 0.00000 0.04589 0.04590 2.76092 D9 -0.00007 0.00214 0.00000 0.03822 0.03822 0.03814 D10 -1.81411 0.00075 0.00000 0.03451 0.03435 -1.77976 D11 0.61863 0.00355 0.00000 -0.01815 -0.01811 0.60051 D12 -2.95102 -0.00060 0.00000 -0.01000 -0.00995 -2.96097 D13 -1.13640 0.00079 0.00000 -0.00652 -0.00631 -1.14271 D14 -2.71458 0.00202 0.00000 -0.04604 -0.04606 -2.76064 D15 -0.00104 -0.00213 0.00000 -0.03790 -0.03790 -0.03894 D16 1.81358 -0.00074 0.00000 -0.03442 -0.03426 1.77932 D17 -0.58822 -0.00301 0.00000 0.01885 0.01877 -0.56945 D18 1.51590 -0.00251 0.00000 0.01666 0.01666 1.53256 D19 -2.76269 -0.00298 0.00000 0.01334 0.01338 -2.74931 D20 2.96253 0.00097 0.00000 0.01389 0.01377 2.97630 D21 -1.21654 0.00147 0.00000 0.01169 0.01166 -1.20488 D22 0.78806 0.00100 0.00000 0.00838 0.00838 0.79643 D23 1.18963 0.00058 0.00000 0.01603 0.01583 1.20546 D24 -2.98944 0.00108 0.00000 0.01383 0.01372 -2.97572 D25 -0.98484 0.00061 0.00000 0.01052 0.01044 -0.97441 D26 0.99936 -0.00062 0.00000 -0.00374 -0.00363 0.99573 D27 -2.95432 -0.00331 0.00000 -0.04665 -0.04660 -3.00092 D28 -1.00653 0.00050 0.00000 -0.00642 -0.00618 -1.01272 D29 -1.11684 -0.00138 0.00000 -0.00767 -0.00768 -1.12452 D30 1.21266 -0.00406 0.00000 -0.05058 -0.05065 1.16201 D31 -3.12274 -0.00025 0.00000 -0.01035 -0.01023 -3.13297 D32 3.12894 -0.00078 0.00000 -0.01000 -0.00999 3.11895 D33 -0.82474 -0.00347 0.00000 -0.05292 -0.05296 -0.87771 D34 1.12304 0.00034 0.00000 -0.01269 -0.01254 1.11050 D35 -0.00030 0.00000 0.00000 -0.00004 -0.00004 -0.00033 D36 2.08804 0.00132 0.00000 0.00150 0.00154 2.08958 D37 -2.18140 0.00176 0.00000 0.00406 0.00413 -2.17726 D38 -2.08871 -0.00132 0.00000 -0.00157 -0.00161 -2.09032 D39 -0.00037 0.00000 0.00000 -0.00003 -0.00003 -0.00040 D40 2.01338 0.00044 0.00000 0.00253 0.00256 2.01594 D41 2.18065 -0.00176 0.00000 -0.00410 -0.00417 2.17647 D42 -2.01420 -0.00044 0.00000 -0.00256 -0.00259 -2.01680 D43 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D44 0.58847 0.00301 0.00000 -0.01879 -0.01871 0.56976 D45 -2.96077 -0.00098 0.00000 -0.01428 -0.01416 -2.97493 D46 -1.18815 -0.00059 0.00000 -0.01625 -0.01605 -1.20421 D47 -1.51556 0.00251 0.00000 -0.01660 -0.01661 -1.53217 D48 1.21838 -0.00147 0.00000 -0.01210 -0.01206 1.20632 D49 2.99100 -0.00109 0.00000 -0.01407 -0.01395 2.97705 D50 2.76313 0.00298 0.00000 -0.01334 -0.01337 2.74976 D51 -0.78611 -0.00101 0.00000 -0.00883 -0.00883 -0.79494 D52 0.98650 -0.00062 0.00000 -0.01080 -0.01071 0.97579 D53 -0.99929 0.00063 0.00000 0.00383 0.00372 -0.99557 D54 2.95436 0.00331 0.00000 0.04672 0.04667 3.00102 D55 1.00649 -0.00049 0.00000 0.00652 0.00629 1.01278 D56 1.11678 0.00138 0.00000 0.00776 0.00777 1.12455 D57 -1.21275 0.00406 0.00000 0.05064 0.05071 -1.16204 D58 3.12257 0.00025 0.00000 0.01045 0.01033 3.13290 D59 -3.12892 0.00079 0.00000 0.01011 0.01009 -3.11883 D60 0.82473 0.00347 0.00000 0.05300 0.05304 0.87777 D61 -1.12314 -0.00033 0.00000 0.01280 0.01266 -1.11048 D62 1.88953 0.00396 0.00000 0.05214 0.05236 1.94189 D63 -2.17499 -0.00393 0.00000 -0.01712 -0.01739 -2.19238 D64 -0.15214 -0.00083 0.00000 0.02001 0.02001 -0.13213 D65 -1.88916 -0.00395 0.00000 -0.05224 -0.05246 -1.94162 D66 2.17527 0.00393 0.00000 0.01704 0.01731 2.19258 D67 0.15243 0.00084 0.00000 -0.02008 -0.02009 0.13234 D68 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00009 D69 1.80654 0.00092 0.00000 -0.02744 -0.02711 1.77943 D70 -1.91970 -0.00473 0.00000 -0.01453 -0.01448 -1.93419 D71 -1.80824 -0.00092 0.00000 0.02780 0.02747 -1.78077 D72 -0.00165 0.00000 0.00000 0.00040 0.00040 -0.00125 D73 2.55529 -0.00564 0.00000 0.01331 0.01303 2.56832 D74 1.92014 0.00473 0.00000 0.01436 0.01431 1.93445 D75 -2.55646 0.00565 0.00000 -0.01304 -0.01277 -2.56922 D76 0.00048 0.00000 0.00000 -0.00013 -0.00013 0.00035 D77 1.89202 0.00060 0.00000 0.01098 0.01106 1.90308 D78 -0.09665 -0.00019 0.00000 0.01355 0.01345 -0.08320 D79 -2.77792 0.00603 0.00000 0.02790 0.02799 -2.74993 D80 -1.89217 -0.00059 0.00000 -0.01083 -0.01091 -1.90308 D81 0.09589 0.00019 0.00000 -0.01334 -0.01324 0.08265 D82 2.77890 -0.00602 0.00000 -0.02804 -0.02814 2.75077 Item Value Threshold Converged? Maximum Force 0.015482 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.190873 0.001800 NO RMS Displacement 0.039263 0.001200 NO Predicted change in Energy=-4.012610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657031 0.705718 1.485174 2 6 0 0.656421 -0.703564 1.486150 3 6 0 1.031393 -1.361924 0.325669 4 6 0 2.097875 -0.777269 -0.574444 5 6 0 2.099008 0.775169 -0.575123 6 6 0 1.033126 1.362209 0.324081 7 1 0 0.180287 1.250256 2.296247 8 1 0 0.179382 -1.246587 2.298053 9 1 0 0.879427 -2.436900 0.242582 10 1 0 3.076070 -1.137164 -0.216513 11 1 0 3.077613 1.133893 -0.217102 12 1 0 0.881768 2.437106 0.239128 13 1 0 2.000060 -1.170862 -1.597291 14 1 0 2.002231 1.168062 -1.598331 15 6 0 -2.441841 0.000914 0.278419 16 6 0 -0.672537 -0.694382 -0.963464 17 6 0 -0.672347 0.692911 -0.964913 18 1 0 -2.339048 0.001939 1.370417 19 1 0 -0.320493 -1.381667 -1.715576 20 1 0 -0.319301 1.378829 -1.717747 21 1 0 -3.493596 0.000949 -0.038212 22 8 0 -1.788924 1.151205 -0.265307 23 8 0 -1.789630 -1.150718 -0.263199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409283 0.000000 3 C 2.399946 1.385913 0.000000 4 C 2.918443 2.515804 1.513079 0.000000 5 C 2.515739 2.918314 2.553114 1.552438 0.000000 6 C 1.385845 2.399944 2.724134 2.553117 1.513039 7 H 1.087036 2.168035 3.380983 4.003608 3.485967 8 H 2.168045 1.087027 2.151633 3.485989 4.003449 9 H 3.386671 2.144912 1.088839 2.215067 3.531770 10 H 3.484781 2.990279 2.127247 1.102045 2.177215 11 H 2.990032 3.484176 3.272723 2.177181 1.102057 12 H 2.144957 3.386688 3.802960 3.531717 2.215111 13 H 3.850568 3.395783 2.161619 1.100318 2.200376 14 H 3.395781 3.850742 3.323421 2.200410 1.100311 15 C 3.399414 3.399137 3.731342 4.684226 4.684796 16 C 3.118310 2.786901 2.238493 2.798819 3.160988 17 C 2.787532 3.118249 2.964908 3.160384 2.799841 18 H 3.079767 3.079604 3.783053 4.906723 4.907071 19 H 3.944303 3.415440 2.448401 2.741529 3.436066 20 H 3.415407 3.943773 3.675819 3.434915 2.741935 21 H 4.477176 4.476902 4.739763 5.670777 5.671411 22 O 3.040615 3.533763 3.823514 4.349918 3.918342 23 O 3.534022 3.040285 2.889558 3.917785 4.350614 6 7 8 9 10 6 C 0.000000 7 H 2.151583 0.000000 8 H 3.381016 2.496844 0.000000 9 H 3.803090 4.278021 2.476261 0.000000 10 H 3.273030 4.516558 3.837423 2.593322 0.000000 11 H 2.127188 3.837312 4.515798 4.218280 2.271057 12 H 1.088820 2.476374 4.278097 4.874008 4.218764 13 H 3.323113 4.932852 4.300501 2.498760 1.750852 14 H 2.161602 4.300463 4.933064 4.200643 2.894238 15 C 3.732373 3.536671 3.536381 4.120078 5.655751 16 C 2.965911 3.890327 3.415873 2.626691 3.847862 17 C 2.240113 3.416545 3.890250 3.696182 4.237913 18 H 3.783743 2.960153 2.960036 4.192675 5.756682 19 H 3.677137 4.824160 4.046893 2.527391 3.720700 20 H 2.449162 4.047007 4.823706 4.454169 4.484692 21 H 4.740833 4.528563 4.528272 5.014507 6.669902 22 O 2.890652 3.232516 4.024233 4.500283 5.376539 23 O 3.824612 4.024427 3.232060 3.005652 4.865942 11 12 13 14 15 11 H 0.000000 12 H 2.593886 0.000000 13 H 2.894467 4.200053 0.000000 14 H 1.750831 2.498433 2.338925 0.000000 15 C 5.656284 4.121038 4.962039 4.963286 0.000000 16 C 4.238309 3.697068 2.787749 3.320563 2.270715 17 C 3.849141 2.628156 3.318932 2.789329 2.270648 18 H 5.756887 4.193269 5.386150 5.387023 1.096826 19 H 4.485597 4.455258 2.333108 3.451073 3.222990 20 H 3.721686 2.528216 3.448894 2.334137 3.223121 21 H 6.670558 5.015534 5.829590 5.830972 1.098382 22 O 4.866806 3.006758 4.639243 4.018718 1.430073 23 O 5.376953 4.501242 4.017705 4.640854 1.430029 16 17 18 19 20 16 C 0.000000 17 C 1.387294 0.000000 18 H 2.951122 2.951118 0.000000 19 H 1.077946 2.234092 3.938563 0.000000 20 H 2.234261 1.077907 3.938523 2.760497 0.000000 21 H 3.049254 3.049103 1.821323 3.846265 3.846497 22 O 2.267142 1.395072 2.073414 3.267263 2.078746 23 O 1.395174 2.267088 2.073446 2.078726 3.267443 21 22 23 21 H 0.000000 22 O 2.068953 0.000000 23 O 2.068926 2.301924 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 -0.700517 -0.705471 1.465223 2 6 0 -0.700053 0.703811 1.465927 3 6 0 -1.041584 1.361901 0.295017 4 6 0 -2.081715 0.776968 -0.635247 5 6 0 -2.082696 -0.775470 -0.635640 6 6 0 -1.043041 -1.362232 0.293938 7 1 0 -0.247226 -1.249802 2.289771 8 1 0 -0.246585 1.247042 2.291090 9 1 0 -0.887385 2.436875 0.216109 10 1 0 -3.069820 1.136847 -0.305642 11 1 0 -3.071153 -1.134210 -0.305809 12 1 0 -0.889213 -2.437132 0.213590 13 1 0 -1.954585 1.170363 -1.654942 14 1 0 -1.956528 -1.168561 -1.655564 15 6 0 2.431689 -0.000631 0.347857 16 6 0 0.698738 0.694253 -0.944490 17 6 0 0.698707 -0.693041 -0.945660 18 1 0 2.297563 -0.001444 1.436451 19 1 0 0.368390 1.381353 -1.706548 20 1 0 0.367494 -1.379143 -1.708186 21 1 0 3.492106 -0.000636 0.061575 22 8 0 1.794761 -1.151092 -0.214168 23 8 0 1.795211 1.150831 -0.212513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376430 1.0404451 0.9659709 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 653.9161265252 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000104 0.013856 -0.000039 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489120296 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002921582 -0.004698671 0.004926163 2 6 0.002935122 0.004699903 0.004926174 3 6 -0.004596391 0.000718710 -0.006783784 4 6 0.004716336 -0.002881601 0.000217063 5 6 0.004721023 0.002878143 0.000216058 6 6 -0.004620023 -0.000741713 -0.006799799 7 1 -0.000904995 0.000057160 -0.000292846 8 1 -0.000908892 -0.000057089 -0.000292789 9 1 0.000902703 -0.000166062 0.001922198 10 1 -0.001478486 0.000610028 -0.001110270 11 1 -0.001479145 -0.000605485 -0.001111827 12 1 0.000907956 0.000177696 0.001931970 13 1 -0.000427191 -0.000039468 0.001385386 14 1 -0.000431711 0.000035211 0.001383337 15 6 0.005962534 -0.000009711 -0.006584596 16 6 -0.000450193 -0.006618833 0.006951823 17 6 -0.000426358 0.006635688 0.006953894 18 1 -0.002963346 0.000000232 -0.000671225 19 1 -0.000161084 0.002435647 -0.004633091 20 1 -0.000170156 -0.002435926 -0.004641318 21 1 -0.000467777 0.000003077 0.002491757 22 8 -0.001790973 -0.004428566 -0.000191151 23 8 -0.001790535 0.004431631 -0.000193126 ------------------------------------------------------------------- Cartesian Forces: Max 0.006953894 RMS 0.003207194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003881187 RMS 0.001174427 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04018 0.00021 0.00190 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02529 0.02884 0.03274 0.03486 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09552 0.10090 0.10657 0.10977 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19100 Eigenvalues --- 0.23560 0.25517 0.25894 0.26145 0.28659 Eigenvalues --- 0.29815 0.29992 0.30415 0.31513 0.31909 Eigenvalues --- 0.32137 0.32741 0.33970 0.35266 0.35278 Eigenvalues --- 0.35973 0.36065 0.37513 0.38793 0.39129 Eigenvalues --- 0.41540 0.41743 0.43863 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.55926 -0.55870 -0.17966 0.17962 0.14585 D82 R21 D11 D5 D14 1 -0.14570 0.12718 0.11965 -0.11960 0.11607 RFO step: Lambda0=5.885218863D-04 Lambda=-2.37001816D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504912 RMS(Int)= 0.00048776 Iteration 2 RMS(Cart)= 0.00053691 RMS(Int)= 0.00009795 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66316 -0.00349 0.00000 0.00357 0.00347 2.66663 R2 2.61887 0.00388 0.00000 -0.00442 -0.00446 2.61440 R3 2.05420 0.00021 0.00000 0.00079 0.00079 2.05499 R4 2.61900 0.00388 0.00000 -0.00458 -0.00463 2.61437 R5 2.05418 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.85931 0.00122 0.00000 0.00293 0.00292 2.86223 R7 2.05761 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R8 4.23014 0.00087 0.00000 0.11207 0.11211 4.34225 R9 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R10 2.08256 -0.00187 0.00000 -0.00627 -0.00627 2.07630 R11 2.07930 -0.00123 0.00000 -0.00384 -0.00384 2.07546 R12 2.85923 0.00122 0.00000 0.00302 0.00301 2.86224 R13 2.08259 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R14 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R15 2.05757 -0.00010 0.00000 -0.00002 -0.00002 2.05755 R16 4.23320 0.00085 0.00000 0.10913 0.10916 4.34236 R17 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 R18 2.07564 -0.00027 0.00000 0.00265 0.00265 2.07829 R19 2.70245 -0.00359 0.00000 -0.01195 -0.01191 2.69054 R20 2.70236 -0.00359 0.00000 -0.01182 -0.01178 2.69059 R21 2.62161 0.00189 0.00000 -0.00996 -0.00990 2.61171 R22 2.03702 0.00163 0.00000 0.00455 0.00455 2.04158 R23 2.63650 -0.00146 0.00000 -0.01151 -0.01153 2.62497 R24 2.03695 0.00164 0.00000 0.00464 0.00464 2.04159 R25 2.63630 -0.00146 0.00000 -0.01124 -0.01125 2.62505 A1 2.06509 -0.00011 0.00000 0.00312 0.00306 2.06815 A2 2.09466 0.00005 0.00000 -0.00329 -0.00348 2.09118 A3 2.10232 -0.00008 0.00000 -0.00571 -0.00588 2.09644 A4 2.06501 -0.00011 0.00000 0.00323 0.00317 2.06818 A5 2.09469 0.00005 0.00000 -0.00334 -0.00353 2.09116 A6 2.10231 -0.00008 0.00000 -0.00573 -0.00590 2.09642 A7 2.10049 -0.00010 0.00000 0.00316 0.00322 2.10371 A8 2.08877 -0.00032 0.00000 -0.00960 -0.00970 2.07908 A9 1.70581 0.00112 0.00000 0.00208 0.00211 1.70793 A10 2.02023 -0.00020 0.00000 0.00413 0.00417 2.02440 A11 1.64958 0.00032 0.00000 -0.00925 -0.00933 1.64025 A12 1.71553 0.00007 0.00000 0.01318 0.01326 1.72879 A13 1.96836 -0.00044 0.00000 0.00028 0.00020 1.96856 A14 1.88203 0.00060 0.00000 0.00299 0.00301 1.88504 A15 1.93064 -0.00058 0.00000 -0.00577 -0.00574 1.92490 A16 1.90293 0.00005 0.00000 0.00057 0.00061 1.90354 A17 1.93624 0.00055 0.00000 0.00182 0.00182 1.93807 A18 1.83797 -0.00014 0.00000 0.00025 0.00024 1.83821 A19 1.96840 -0.00044 0.00000 0.00025 0.00016 1.96857 A20 1.90288 0.00004 0.00000 0.00063 0.00066 1.90354 A21 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A22 1.88198 0.00060 0.00000 0.00299 0.00302 1.88500 A23 1.93067 -0.00058 0.00000 -0.00579 -0.00577 1.92491 A24 1.83794 -0.00014 0.00000 0.00031 0.00030 1.83824 A25 2.10053 -0.00011 0.00000 0.00302 0.00308 2.10361 A26 2.08897 -0.00032 0.00000 -0.00979 -0.00989 2.07908 A27 1.70515 0.00112 0.00000 0.00274 0.00277 1.70791 A28 2.02037 -0.00020 0.00000 0.00400 0.00403 2.02441 A29 1.64932 0.00033 0.00000 -0.00890 -0.00898 1.64034 A30 1.71553 0.00006 0.00000 0.01331 0.01340 1.72893 A31 1.95707 -0.00267 0.00000 -0.03496 -0.03495 1.92212 A32 1.91240 0.00062 0.00000 0.00449 0.00453 1.91693 A33 1.91249 0.00062 0.00000 0.00435 0.00439 1.91689 A34 1.90451 0.00032 0.00000 0.00997 0.00992 1.91443 A35 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A36 1.87081 0.00096 0.00000 0.00813 0.00774 1.87855 A37 1.87413 -0.00033 0.00000 -0.00549 -0.00542 1.86872 A38 1.53387 0.00094 0.00000 0.00992 0.00955 1.54342 A39 1.79557 0.00236 0.00000 0.01195 0.01195 1.80752 A40 2.26115 -0.00151 0.00000 -0.03769 -0.03765 2.22350 A41 1.90468 -0.00104 0.00000 0.00238 0.00225 1.90693 A42 1.98576 0.00117 0.00000 0.02809 0.02805 2.01380 A43 1.87369 -0.00034 0.00000 -0.00495 -0.00487 1.86882 A44 1.53318 0.00095 0.00000 0.01080 0.01046 1.54364 A45 1.79532 0.00236 0.00000 0.01218 0.01218 1.80749 A46 2.26155 -0.00151 0.00000 -0.03817 -0.03813 2.22341 A47 1.90485 -0.00104 0.00000 0.00217 0.00204 1.90689 A48 1.98597 0.00117 0.00000 0.02787 0.02779 2.01376 A49 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 A50 1.86698 0.00056 0.00000 -0.00232 -0.00278 1.86420 D1 -0.00051 0.00000 0.00000 0.00042 0.00042 -0.00009 D2 -2.92353 0.00073 0.00000 0.03088 0.03093 -2.89260 D3 2.92282 -0.00073 0.00000 -0.03028 -0.03034 2.89248 D4 -0.00020 0.00000 0.00000 0.00018 0.00017 -0.00003 D5 -0.59994 -0.00134 0.00000 0.01162 0.01161 -0.58833 D6 2.96047 0.00040 0.00000 0.01822 0.01814 2.97862 D7 1.14257 -0.00028 0.00000 0.00350 0.00342 1.14600 D8 2.76092 -0.00062 0.00000 0.04214 0.04215 2.80306 D9 0.03814 0.00112 0.00000 0.04874 0.04869 0.08683 D10 -1.77976 0.00043 0.00000 0.03402 0.03396 -1.74580 D11 0.60051 0.00134 0.00000 -0.01228 -0.01227 0.58824 D12 -2.96097 -0.00039 0.00000 -0.01757 -0.01750 -2.97848 D13 -1.14271 0.00029 0.00000 -0.00338 -0.00330 -1.14601 D14 -2.76064 0.00062 0.00000 -0.04256 -0.04257 -2.80321 D15 -0.03894 -0.00111 0.00000 -0.04785 -0.04780 -0.08674 D16 1.77932 -0.00043 0.00000 -0.03366 -0.03359 1.74573 D17 -0.56945 -0.00117 0.00000 0.01237 0.01234 -0.55710 D18 1.53256 -0.00098 0.00000 0.01528 0.01527 1.54784 D19 -2.74931 -0.00111 0.00000 0.01422 0.01422 -2.73509 D20 2.97630 0.00053 0.00000 0.02062 0.02062 2.99691 D21 -1.20488 0.00072 0.00000 0.02354 0.02355 -1.18133 D22 0.79643 0.00059 0.00000 0.02247 0.02249 0.81892 D23 1.20546 0.00032 0.00000 0.00977 0.00972 1.21518 D24 -2.97572 0.00051 0.00000 0.01269 0.01265 -2.96307 D25 -0.97441 0.00038 0.00000 0.01162 0.01159 -0.96281 D26 0.99573 -0.00027 0.00000 -0.00265 -0.00261 0.99312 D27 -3.00092 -0.00161 0.00000 -0.04045 -0.04045 -3.04137 D28 -1.01272 -0.00004 0.00000 -0.00853 -0.00836 -1.02108 D29 -1.12452 -0.00043 0.00000 -0.00433 -0.00435 -1.12887 D30 1.16201 -0.00176 0.00000 -0.04214 -0.04218 1.11983 D31 -3.13297 -0.00020 0.00000 -0.01022 -0.01009 3.14012 D32 3.11895 -0.00030 0.00000 -0.00882 -0.00880 3.11015 D33 -0.87771 -0.00164 0.00000 -0.04662 -0.04664 -0.92434 D34 1.11050 -0.00007 0.00000 -0.01471 -0.01455 1.09595 D35 -0.00033 0.00000 0.00000 -0.00009 -0.00009 -0.00043 D36 2.08958 0.00050 0.00000 0.00426 0.00427 2.09385 D37 -2.17726 0.00067 0.00000 0.00601 0.00603 -2.17123 D38 -2.09032 -0.00050 0.00000 -0.00442 -0.00443 -2.09475 D39 -0.00040 0.00000 0.00000 -0.00007 -0.00007 -0.00047 D40 2.01594 0.00017 0.00000 0.00168 0.00169 2.01763 D41 2.17647 -0.00067 0.00000 -0.00609 -0.00611 2.17036 D42 -2.01680 -0.00017 0.00000 -0.00174 -0.00175 -2.01855 D43 -0.00045 0.00000 0.00000 0.00001 0.00001 -0.00044 D44 0.56976 0.00117 0.00000 -0.01204 -0.01202 0.55774 D45 -2.97493 -0.00053 0.00000 -0.02157 -0.02156 -2.99650 D46 -1.20421 -0.00033 0.00000 -0.01041 -0.01035 -1.21456 D47 -1.53217 0.00098 0.00000 -0.01500 -0.01500 -1.54717 D48 1.20632 -0.00072 0.00000 -0.02453 -0.02454 1.18178 D49 2.97705 -0.00052 0.00000 -0.01337 -0.01333 2.96372 D50 2.74976 0.00111 0.00000 -0.01401 -0.01401 2.73575 D51 -0.79494 -0.00059 0.00000 -0.02353 -0.02355 -0.81849 D52 0.97579 -0.00039 0.00000 -0.01237 -0.01234 0.96345 D53 -0.99557 0.00028 0.00000 0.00281 0.00278 -0.99280 D54 3.00102 0.00161 0.00000 0.04067 0.04066 3.04169 D55 1.01278 0.00004 0.00000 0.00878 0.00861 1.02139 D56 1.12455 0.00043 0.00000 0.00454 0.00455 1.12910 D57 -1.16204 0.00176 0.00000 0.04240 0.04244 -1.11960 D58 3.13290 0.00020 0.00000 0.01051 0.01039 -3.13990 D59 -3.11883 0.00031 0.00000 0.00899 0.00897 -3.10986 D60 0.87777 0.00164 0.00000 0.04684 0.04685 0.92462 D61 -1.11048 0.00007 0.00000 0.01496 0.01480 -1.09568 D62 1.94189 0.00147 0.00000 0.06262 0.06261 2.00450 D63 -2.19238 -0.00124 0.00000 0.02858 0.02854 -2.16384 D64 -0.13213 -0.00015 0.00000 0.05027 0.05027 -0.08186 D65 -1.94162 -0.00147 0.00000 -0.06303 -0.06301 -2.00463 D66 2.19258 0.00124 0.00000 -0.02889 -0.02885 2.16373 D67 0.13234 0.00015 0.00000 -0.05059 -0.05058 0.08176 D68 -0.00009 0.00000 0.00000 -0.00009 -0.00009 -0.00018 D69 1.77943 0.00026 0.00000 -0.00848 -0.00844 1.77099 D70 -1.93419 -0.00208 0.00000 -0.01277 -0.01273 -1.94692 D71 -1.78077 -0.00026 0.00000 0.00982 0.00976 -1.77101 D72 -0.00125 0.00000 0.00000 0.00143 0.00142 0.00016 D73 2.56832 -0.00234 0.00000 -0.00286 -0.00288 2.56544 D74 1.93445 0.00208 0.00000 0.01215 0.01211 1.94656 D75 -2.56922 0.00234 0.00000 0.00377 0.00377 -2.56545 D76 0.00035 0.00000 0.00000 -0.00052 -0.00053 -0.00018 D77 1.90308 0.00032 0.00000 0.03280 0.03277 1.93585 D78 -0.08320 -0.00001 0.00000 0.03232 0.03222 -0.05098 D79 -2.74993 0.00276 0.00000 0.05655 0.05679 -2.69314 D80 -1.90308 -0.00032 0.00000 -0.03260 -0.03258 -1.93566 D81 0.08265 0.00001 0.00000 -0.03149 -0.03138 0.05127 D82 2.75077 -0.00276 0.00000 -0.05736 -0.05765 2.69311 Item Value Threshold Converged? Maximum Force 0.003881 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.217462 0.001800 NO RMS Displacement 0.035024 0.001200 NO Predicted change in Energy=-9.758060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706168 0.706431 1.509130 2 6 0 0.705748 -0.704688 1.510147 3 6 0 1.065150 -1.365719 0.349183 4 6 0 2.110021 -0.780038 -0.577807 5 6 0 2.110777 0.777808 -0.578680 6 6 0 1.066075 1.365548 0.347210 7 1 0 0.213678 1.247854 2.313416 8 1 0 0.212955 -1.244643 2.315235 9 1 0 0.922569 -2.443368 0.287186 10 1 0 3.095061 -1.139220 -0.249341 11 1 0 3.096007 1.136400 -0.250149 12 1 0 0.924277 2.443211 0.283661 13 1 0 1.981367 -1.174908 -1.594548 14 1 0 1.982955 1.171665 -1.595915 15 6 0 -2.486659 0.001204 0.241940 16 6 0 -0.701784 -0.691567 -0.955975 17 6 0 -0.701194 0.690490 -0.957126 18 1 0 -2.454124 0.002166 1.338664 19 1 0 -0.339687 -1.348513 -1.733455 20 1 0 -0.338637 1.345757 -1.735818 21 1 0 -3.530037 0.001263 -0.105755 22 8 0 -1.812951 1.149675 -0.262296 23 8 0 -1.813758 -1.148684 -0.260212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411119 0.000000 3 C 2.401698 1.383463 0.000000 4 C 2.921593 2.517382 1.514625 0.000000 5 C 2.517335 2.921490 2.559097 1.557847 0.000000 6 C 1.383483 2.401694 2.731268 2.559106 1.514633 7 H 1.087456 2.167900 3.378458 4.008445 3.490580 8 H 2.167892 1.087458 2.146219 3.490618 4.008340 9 H 3.385442 2.136739 1.088807 2.219217 3.540839 10 H 3.493631 2.998905 2.128396 1.098729 2.179972 11 H 2.998544 3.493077 3.277832 2.179969 1.098727 12 H 2.136761 3.385452 3.812097 3.540826 2.219229 13 H 3.846867 3.389313 2.157302 1.098288 2.204957 14 H 3.389386 3.847023 3.326273 2.204957 1.098285 15 C 3.506745 3.506864 3.807273 4.734110 4.734232 16 C 3.164407 2.839556 2.297819 2.838501 3.195609 17 C 2.839603 3.164403 3.009055 3.195194 2.838667 18 H 3.242297 3.242505 3.903264 5.011599 5.011601 19 H 3.978816 3.468199 2.512220 2.767626 3.443766 20 H 3.468436 3.978863 3.697289 3.443243 2.767881 21 H 4.588088 4.588178 4.815740 5.713450 5.713621 22 O 3.111331 3.595005 3.870992 4.383269 3.953989 23 O 3.594726 3.111143 2.950691 3.953834 4.383466 6 7 8 9 10 6 C 0.000000 7 H 2.146252 0.000000 8 H 3.378466 2.492497 0.000000 9 H 3.812091 4.270041 2.460382 0.000000 10 H 3.278189 4.535219 3.859365 2.590055 0.000000 11 H 2.128373 3.859030 4.534595 4.222240 2.275621 12 H 1.088807 2.460434 4.270074 4.886580 4.222582 13 H 3.325974 4.926122 4.291684 2.504190 1.746760 14 H 2.157312 4.291738 4.926312 4.211764 2.896590 15 C 3.807156 3.624495 3.624721 4.195333 5.718175 16 C 3.009209 3.910031 3.441432 2.693098 3.887899 17 C 2.297877 3.441525 3.910084 3.742457 4.273213 18 H 3.903023 3.101458 3.101859 4.299802 5.883704 19 H 3.697495 4.839887 4.087554 2.622020 3.747518 20 H 2.512492 4.087901 4.839985 4.476679 4.491660 21 H 4.815672 4.628366 4.628549 5.094735 6.724079 22 O 2.950745 3.278896 4.059645 4.549171 5.415514 23 O 3.870887 4.059242 3.278673 3.076253 4.908839 11 12 13 14 15 11 H 0.000000 12 H 2.590196 0.000000 13 H 2.896891 4.211400 0.000000 14 H 1.746773 2.504083 2.346574 0.000000 15 C 5.718128 4.195190 4.971839 4.972439 0.000000 16 C 4.273509 3.742673 2.800124 3.330013 2.258476 17 C 3.888109 2.693277 3.328986 2.800757 2.258486 18 H 5.883432 4.299456 5.446358 5.446756 1.097207 19 H 4.492103 4.477001 2.331679 3.429998 3.214563 20 H 3.748043 2.622528 3.428721 2.332310 3.214552 21 H 6.724124 5.094670 5.828846 5.829537 1.099786 22 O 4.908992 3.076317 4.644936 4.023423 1.423770 23 O 5.415488 4.549103 4.022948 4.645767 1.423797 16 17 18 19 20 16 C 0.000000 17 C 1.382057 0.000000 18 H 2.969398 2.969378 0.000000 19 H 1.080356 2.211540 3.966497 0.000000 20 H 2.211497 1.080363 3.966479 2.694271 0.000000 21 H 3.033463 3.033515 1.801093 3.827484 3.827505 22 O 2.259658 1.389116 2.071462 3.252039 2.093637 23 O 1.389074 2.259657 2.071456 2.093624 3.252019 21 22 23 21 H 0.000000 22 O 2.071650 0.000000 23 O 2.071678 2.298360 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 -0.771844 -0.705532 1.471795 2 6 0 -0.771921 0.705588 1.471757 3 6 0 -1.079791 1.365627 0.295520 4 6 0 -2.082416 0.778887 -0.676369 5 6 0 -2.082633 -0.778960 -0.676091 6 6 0 -1.079753 -1.365641 0.295583 7 1 0 -0.315265 -1.246181 2.297504 8 1 0 -0.315422 1.246316 2.297460 9 1 0 -0.934950 2.443280 0.239077 10 1 0 -3.081145 1.137965 -0.392101 11 1 0 -3.081326 -1.137656 -0.391221 12 1 0 -0.934935 -2.443300 0.239192 13 1 0 -1.909007 1.173045 -1.686717 14 1 0 -1.909781 -1.173529 -1.686371 15 6 0 2.473722 -0.000119 0.346646 16 6 0 0.743402 0.691129 -0.929630 17 6 0 0.743306 -0.690928 -0.929757 18 1 0 2.392670 -0.000276 1.440855 19 1 0 0.415865 1.347368 -1.722876 20 1 0 0.415784 -1.346904 -1.723237 21 1 0 3.531467 -0.000068 0.045477 22 8 0 1.823363 -1.149203 -0.186047 23 8 0 1.823340 1.149157 -0.185674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282238 1.0116566 0.9431873 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 650.1566990388 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000286 0.008541 -0.000103 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149546 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000395689 -0.000455010 0.000584537 2 6 0.000390668 0.000462240 0.000602460 3 6 -0.000533592 -0.000002613 -0.000939766 4 6 0.000506441 -0.000108975 0.000202678 5 6 0.000495829 0.000110057 0.000201532 6 6 -0.000533426 -0.000010092 -0.000924188 7 1 0.000030777 -0.000000507 0.000053045 8 1 0.000031663 0.000000663 0.000052449 9 1 0.000222812 -0.000046926 0.000262455 10 1 0.000049432 -0.000020958 -0.000075195 11 1 0.000050545 0.000022368 -0.000074612 12 1 0.000217340 0.000045585 0.000259381 13 1 -0.000090444 0.000018288 0.000022653 14 1 -0.000090562 -0.000020374 0.000022524 15 6 -0.000491688 -0.000003452 0.000082074 16 6 0.000674273 -0.001221268 0.000496978 17 6 0.000655461 0.001227696 0.000479841 18 1 -0.000191457 -0.000000239 -0.000208477 19 1 -0.000241382 0.000255342 -0.000527357 20 1 -0.000238246 -0.000254279 -0.000520666 21 1 -0.000063279 -0.000000627 -0.000240509 22 8 -0.000613723 -0.000156019 0.000093471 23 8 -0.000633129 0.000159097 0.000094692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227696 RMS 0.000399620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850325 RMS 0.000235501 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 0.00244 0.00411 Eigenvalues --- 0.01344 0.01428 0.01497 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05192 0.05463 0.07200 0.07240 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09197 0.09510 Eigenvalues --- 0.09514 0.10063 0.10657 0.10972 0.11803 Eigenvalues --- 0.11866 0.12689 0.14570 0.18643 0.19022 Eigenvalues --- 0.23549 0.25512 0.25893 0.26126 0.28658 Eigenvalues --- 0.29808 0.29980 0.30415 0.31513 0.31907 Eigenvalues --- 0.32085 0.32739 0.33968 0.35266 0.35278 Eigenvalues --- 0.35973 0.36064 0.37504 0.38793 0.39115 Eigenvalues --- 0.41535 0.41738 0.43848 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56205 -0.56201 0.17474 -0.17459 -0.15443 D79 R21 D5 D11 D17 1 0.15430 0.12449 -0.11770 0.11759 -0.11195 RFO step: Lambda0=7.251692503D-06 Lambda=-1.89466720D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02399060 RMS(Int)= 0.00047604 Iteration 2 RMS(Cart)= 0.00057067 RMS(Int)= 0.00011912 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66663 -0.00030 0.00000 0.00075 0.00070 2.66733 R2 2.61440 0.00050 0.00000 -0.00048 -0.00050 2.61390 R3 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R4 2.61437 0.00051 0.00000 -0.00024 -0.00026 2.61410 R5 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R6 2.86223 0.00019 0.00000 0.00071 0.00074 2.86297 R7 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R8 4.34225 0.00051 0.00000 0.01954 0.01953 4.36178 R9 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R10 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R11 2.07546 -0.00002 0.00000 0.00004 0.00004 2.07551 R12 2.86224 0.00018 0.00000 0.00056 0.00059 2.86283 R13 2.07629 0.00003 0.00000 0.00014 0.00014 2.07644 R14 2.07546 -0.00002 0.00000 0.00007 0.00007 2.07553 R15 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R16 4.34236 0.00050 0.00000 0.02307 0.02306 4.36542 R17 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07313 R18 2.07829 0.00014 0.00000 0.00206 0.00206 2.08035 R19 2.69054 0.00008 0.00000 0.00012 0.00010 2.69064 R20 2.69059 0.00007 0.00000 -0.00017 -0.00018 2.69040 R21 2.61171 0.00085 0.00000 0.00048 0.00048 2.61219 R22 2.04158 0.00014 0.00000 0.00093 0.00093 2.04250 R23 2.62497 0.00072 0.00000 0.00100 0.00101 2.62598 R24 2.04159 0.00014 0.00000 0.00084 0.00084 2.04243 R25 2.62505 0.00071 0.00000 0.00050 0.00050 2.62555 A1 2.06815 0.00000 0.00000 0.00078 0.00080 2.06894 A2 2.09118 -0.00003 0.00000 -0.00050 -0.00051 2.09067 A3 2.09644 0.00003 0.00000 0.00029 0.00028 2.09672 A4 2.06818 -0.00001 0.00000 0.00052 0.00054 2.06872 A5 2.09116 -0.00003 0.00000 -0.00042 -0.00043 2.09073 A6 2.09642 0.00003 0.00000 0.00041 0.00040 2.09682 A7 2.10371 -0.00013 0.00000 -0.00004 -0.00005 2.10367 A8 2.07908 -0.00001 0.00000 -0.00181 -0.00184 2.07723 A9 1.70793 0.00034 0.00000 0.00016 0.00019 1.70812 A10 2.02440 0.00000 0.00000 -0.00028 -0.00025 2.02415 A11 1.64025 -0.00002 0.00000 -0.00056 -0.00060 1.63964 A12 1.72879 -0.00001 0.00000 0.00570 0.00571 1.73451 A13 1.96856 0.00000 0.00000 0.00043 0.00041 1.96898 A14 1.88504 0.00007 0.00000 0.00073 0.00073 1.88577 A15 1.92490 -0.00007 0.00000 -0.00134 -0.00134 1.92356 A16 1.90354 -0.00002 0.00000 0.00130 0.00129 1.90484 A17 1.93807 0.00002 0.00000 -0.00108 -0.00107 1.93700 A18 1.83821 0.00000 0.00000 0.00004 0.00004 1.83825 A19 1.96857 0.00001 0.00000 0.00043 0.00041 1.96898 A20 1.90354 -0.00002 0.00000 0.00124 0.00124 1.90478 A21 1.93807 0.00002 0.00000 -0.00103 -0.00102 1.93705 A22 1.88500 0.00006 0.00000 0.00091 0.00091 1.88591 A23 1.92491 -0.00007 0.00000 -0.00138 -0.00137 1.92353 A24 1.83824 0.00000 0.00000 -0.00010 -0.00010 1.83814 A25 2.10361 -0.00012 0.00000 0.00050 0.00049 2.10410 A26 2.07908 -0.00001 0.00000 -0.00171 -0.00175 2.07734 A27 1.70791 0.00034 0.00000 -0.00066 -0.00063 1.70728 A28 2.02441 0.00000 0.00000 -0.00020 -0.00016 2.02425 A29 1.64034 -0.00002 0.00000 -0.00144 -0.00148 1.63886 A30 1.72893 -0.00002 0.00000 0.00567 0.00568 1.73461 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91693 0.00009 0.00000 -0.00194 -0.00177 1.91516 A33 1.91689 0.00009 0.00000 -0.00167 -0.00150 1.91538 A34 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91551 A35 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91553 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86872 -0.00012 0.00000 -0.00066 -0.00065 1.86807 A38 1.54342 -0.00001 0.00000 0.00434 0.00430 1.54773 A39 1.80752 0.00079 0.00000 0.00156 0.00168 1.80920 A40 2.22350 -0.00006 0.00000 -0.00637 -0.00631 2.21720 A41 1.90693 -0.00029 0.00000 0.00013 -0.00008 1.90685 A42 2.01380 0.00005 0.00000 0.00339 0.00349 2.01730 A43 1.86882 -0.00012 0.00000 -0.00166 -0.00165 1.86717 A44 1.54364 -0.00001 0.00000 0.00296 0.00292 1.54656 A45 1.80749 0.00078 0.00000 0.00151 0.00163 1.80912 A46 2.22341 -0.00006 0.00000 -0.00565 -0.00558 2.21783 A47 1.90689 -0.00029 0.00000 0.00045 0.00024 1.90713 A48 2.01376 0.00004 0.00000 0.00377 0.00388 2.01763 A49 1.86420 0.00037 0.00000 0.00223 0.00139 1.86559 A50 1.86420 0.00037 0.00000 0.00225 0.00143 1.86563 D1 -0.00009 0.00000 0.00000 -0.00019 -0.00019 -0.00028 D2 -2.89260 0.00002 0.00000 -0.00255 -0.00253 -2.89513 D3 2.89248 -0.00002 0.00000 0.00238 0.00237 2.89485 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -0.58833 -0.00023 0.00000 0.00317 0.00317 -0.58516 D6 2.97862 0.00011 0.00000 0.00697 0.00695 2.98557 D7 1.14600 -0.00008 0.00000 0.00118 0.00114 1.14713 D8 2.80306 -0.00020 0.00000 0.00070 0.00071 2.80378 D9 0.08683 0.00014 0.00000 0.00450 0.00450 0.09132 D10 -1.74580 -0.00005 0.00000 -0.00129 -0.00132 -1.74711 D11 0.58824 0.00023 0.00000 -0.00200 -0.00200 0.58624 D12 -2.97848 -0.00011 0.00000 -0.00773 -0.00771 -2.98619 D13 -1.14601 0.00008 0.00000 -0.00142 -0.00139 -1.14740 D14 -2.80321 0.00020 0.00000 0.00024 0.00023 -2.80298 D15 -0.08674 -0.00014 0.00000 -0.00549 -0.00549 -0.09223 D16 1.74573 0.00005 0.00000 0.00082 0.00084 1.74657 D17 -0.55710 -0.00022 0.00000 0.00108 0.00109 -0.55601 D18 1.54784 -0.00020 0.00000 0.00347 0.00347 1.55131 D19 -2.73509 -0.00020 0.00000 0.00322 0.00322 -2.73188 D20 2.99691 0.00012 0.00000 0.00700 0.00701 3.00393 D21 -1.18133 0.00014 0.00000 0.00939 0.00939 -1.17194 D22 0.81892 0.00014 0.00000 0.00914 0.00914 0.82806 D23 1.21518 0.00014 0.00000 0.00092 0.00093 1.21611 D24 -2.96307 0.00016 0.00000 0.00331 0.00331 -2.95975 D25 -0.96281 0.00016 0.00000 0.00306 0.00306 -0.95975 D26 0.99312 -0.00011 0.00000 -0.00079 -0.00083 0.99229 D27 -3.04137 -0.00020 0.00000 -0.00611 -0.00609 -3.04747 D28 -1.02108 -0.00009 0.00000 -0.00137 -0.00123 -1.02231 D29 -1.12887 -0.00003 0.00000 -0.00066 -0.00069 -1.12956 D30 1.11983 -0.00012 0.00000 -0.00598 -0.00595 1.11387 D31 3.14012 -0.00001 0.00000 -0.00124 -0.00109 3.13903 D32 3.11015 -0.00003 0.00000 -0.00116 -0.00121 3.10893 D33 -0.92434 -0.00012 0.00000 -0.00648 -0.00648 -0.93083 D34 1.09595 -0.00001 0.00000 -0.00174 -0.00162 1.09433 D35 -0.00043 0.00000 0.00000 0.00174 0.00174 0.00132 D36 2.09385 0.00007 0.00000 0.00401 0.00401 2.09786 D37 -2.17123 0.00007 0.00000 0.00404 0.00404 -2.16719 D38 -2.09475 -0.00007 0.00000 -0.00034 -0.00033 -2.09508 D39 -0.00047 0.00000 0.00000 0.00193 0.00193 0.00146 D40 2.01763 0.00000 0.00000 0.00196 0.00196 2.01959 D41 2.17036 -0.00007 0.00000 -0.00054 -0.00054 2.16982 D42 -2.01855 0.00000 0.00000 0.00173 0.00173 -2.01682 D43 -0.00044 0.00000 0.00000 0.00175 0.00175 0.00131 D44 0.55774 0.00022 0.00000 -0.00396 -0.00397 0.55377 D45 -2.99650 -0.00011 0.00000 -0.00801 -0.00802 -3.00452 D46 -1.21456 -0.00014 0.00000 -0.00240 -0.00241 -1.21697 D47 -1.54717 0.00020 0.00000 -0.00640 -0.00640 -1.55357 D48 1.18178 -0.00013 0.00000 -0.01045 -0.01045 1.17133 D49 2.96372 -0.00016 0.00000 -0.00483 -0.00484 2.95888 D50 2.73575 0.00020 0.00000 -0.00606 -0.00606 2.72969 D51 -0.81849 -0.00014 0.00000 -0.01011 -0.01011 -0.82860 D52 0.96345 -0.00017 0.00000 -0.00449 -0.00450 0.95895 D53 -0.99280 0.00011 0.00000 -0.00042 -0.00038 -0.99318 D54 3.04169 0.00020 0.00000 0.00486 0.00484 3.04653 D55 1.02139 0.00009 0.00000 0.00009 -0.00006 1.02133 D56 1.12910 0.00003 0.00000 -0.00031 -0.00029 1.12882 D57 -1.11960 0.00012 0.00000 0.00496 0.00494 -1.11466 D58 -3.13990 0.00001 0.00000 0.00019 0.00004 -3.13986 D59 -3.10986 0.00003 0.00000 0.00008 0.00014 -3.10972 D60 0.92462 0.00012 0.00000 0.00536 0.00536 0.92998 D61 -1.09568 0.00001 0.00000 0.00059 0.00046 -1.09522 D62 2.00450 0.00016 0.00000 0.06534 0.06525 2.06974 D63 -2.16384 0.00022 0.00000 0.06498 0.06507 -2.09877 D64 -0.08186 0.00009 0.00000 0.06754 0.06754 -0.01433 D65 -2.00463 -0.00016 0.00000 -0.06451 -0.06442 -2.06904 D66 2.16373 -0.00022 0.00000 -0.06433 -0.06442 2.09931 D67 0.08176 -0.00009 0.00000 -0.06689 -0.06688 0.01488 D68 -0.00018 0.00000 0.00000 0.00070 0.00070 0.00052 D69 1.77099 -0.00014 0.00000 0.00064 0.00063 1.77162 D70 -1.94692 -0.00071 0.00000 -0.00043 -0.00048 -1.94739 D71 -1.77101 0.00013 0.00000 -0.00159 -0.00157 -1.77258 D72 0.00016 0.00000 0.00000 -0.00165 -0.00165 -0.00148 D73 2.56544 -0.00058 0.00000 -0.00272 -0.00275 2.56269 D74 1.94656 0.00071 0.00000 0.00224 0.00229 1.94885 D75 -2.56545 0.00058 0.00000 0.00218 0.00221 -2.56324 D76 -0.00018 0.00000 0.00000 0.00111 0.00111 0.00093 D77 1.93585 0.00018 0.00000 0.04119 0.04117 1.97702 D78 -0.05098 0.00006 0.00000 0.04112 0.04112 -0.00986 D79 -2.69314 0.00058 0.00000 0.04787 0.04793 -2.64522 D80 -1.93566 -0.00019 0.00000 -0.04191 -0.04189 -1.97755 D81 0.05127 -0.00006 0.00000 -0.04288 -0.04288 0.00839 D82 2.69311 -0.00058 0.00000 -0.04710 -0.04715 2.64597 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.179089 0.001800 NO RMS Displacement 0.023948 0.001200 NO Predicted change in Energy=-9.487751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729622 0.706823 1.517392 2 6 0 0.728528 -0.704666 1.518350 3 6 0 1.078076 -1.366405 0.354948 4 6 0 2.114191 -0.780357 -0.582220 5 6 0 2.114813 0.777868 -0.583843 6 6 0 1.080449 1.366664 0.353423 7 1 0 0.245681 1.247967 2.327050 8 1 0 0.243773 -1.244013 2.328709 9 1 0 0.940353 -2.445100 0.299104 10 1 0 3.102584 -1.140671 -0.265070 11 1 0 3.103989 1.137995 -0.268873 12 1 0 0.943842 2.445411 0.295995 13 1 0 1.973601 -1.174630 -1.597637 14 1 0 1.973205 1.170202 -1.599880 15 6 0 -2.517721 0.000552 0.222724 16 6 0 -0.708403 -0.691464 -0.941402 17 6 0 -0.708548 0.690848 -0.942427 18 1 0 -2.548893 0.001096 1.319333 19 1 0 -0.352382 -1.343022 -1.726865 20 1 0 -0.351684 1.341840 -1.727920 21 1 0 -3.540081 0.000700 -0.185568 22 8 0 -1.815159 1.149782 -0.238743 23 8 0 -1.815861 -1.149297 -0.237885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402285 1.383324 0.000000 4 C 2.921833 2.517576 1.515016 0.000000 5 C 2.517735 2.922141 2.560090 1.558226 0.000000 6 C 1.383219 2.402355 2.733070 2.560029 1.514944 7 H 1.087465 2.167928 3.378906 4.008651 3.491123 8 H 2.167959 1.087458 2.146339 3.490982 4.008959 9 H 3.385743 2.135542 1.088884 2.219459 3.542099 10 H 3.495906 3.001138 2.129322 1.098786 2.181307 11 H 3.002377 3.497481 3.281082 2.181275 1.098802 12 H 2.135507 3.385779 3.814635 3.542112 2.219456 13 H 3.845875 3.388281 2.156695 1.098311 2.204533 14 H 3.388009 3.845479 3.325205 2.204583 1.098322 15 C 3.566542 3.565686 3.849131 4.765749 4.766040 16 C 3.173136 2.848741 2.308154 2.846744 3.202707 17 C 2.849438 3.173023 3.017863 3.203443 2.847371 18 H 3.359455 3.358452 3.994372 5.096169 5.096627 19 H 3.987205 3.479553 2.526005 2.776830 3.448438 20 H 3.479155 3.986642 3.703667 3.449187 2.776794 21 H 4.650704 4.649936 4.846494 5.721729 5.721926 22 O 3.123481 3.605094 3.880010 4.391265 3.962586 23 O 3.606336 3.123456 2.962002 3.962322 4.391337 6 7 8 9 10 6 C 0.000000 7 H 2.146190 0.000000 8 H 3.378966 2.491981 0.000000 9 H 3.814724 4.270114 2.459092 0.000000 10 H 3.279983 4.537243 3.861499 2.587483 0.000000 11 H 2.129378 3.862749 4.538967 4.224036 2.278670 12 H 1.088878 2.458960 4.270114 4.890513 4.223144 13 H 3.326038 4.925226 4.291073 2.505857 1.746852 14 H 2.156618 4.290823 4.924752 4.212283 2.897818 15 C 3.850996 3.690613 3.689168 4.236192 5.755707 16 C 3.018684 3.918475 3.450446 2.707857 3.896516 17 C 2.310079 3.451147 3.918027 3.754256 4.282289 18 H 3.996234 3.221774 3.219956 4.381733 5.979395 19 H 3.704456 4.848209 4.100352 2.643916 3.756938 20 H 2.526581 4.099810 4.847416 4.485432 4.498307 21 H 4.848265 4.711785 4.710462 5.127488 6.740478 22 O 2.963485 3.292415 4.069553 4.561283 5.425041 23 O 3.881793 4.071329 3.292183 3.092601 4.918528 11 12 13 14 15 11 H 0.000000 12 H 2.587401 0.000000 13 H 2.896830 4.213187 0.000000 14 H 1.746794 2.506010 2.344833 0.000000 15 C 5.756654 4.238528 4.986656 4.985818 0.000000 16 C 4.281769 3.755137 2.803076 3.330228 2.260024 17 C 3.897313 2.709719 3.332151 2.802468 2.259909 18 H 5.980804 4.384188 5.508539 5.507993 1.097053 19 H 4.497520 4.486021 2.335648 3.426482 3.208548 20 H 3.756601 2.644332 3.428782 2.334730 3.208704 21 H 6.741220 5.129726 5.811715 5.810709 1.100874 22 O 4.919254 3.094622 4.648031 4.025520 1.423824 23 O 5.425641 4.563213 4.026113 4.646733 1.423700 16 17 18 19 20 16 C 0.000000 17 C 1.382313 0.000000 18 H 2.996326 2.996363 0.000000 19 H 1.080846 2.208806 3.988814 0.000000 20 H 2.209114 1.080806 3.988869 2.684862 0.000000 21 H 3.011441 3.011099 1.801994 3.787163 3.787266 22 O 2.260272 1.389381 2.070133 3.250891 2.096734 23 O 1.389608 2.260233 2.070186 2.096750 3.251120 21 22 23 21 H 0.000000 22 O 2.073301 0.000000 23 O 2.073202 2.299080 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 -0.795884 -0.706752 1.471758 2 6 0 -0.794921 0.704737 1.472660 3 6 0 -1.090923 1.366371 0.294437 4 6 0 -2.083047 0.780188 -0.689105 5 6 0 -2.083498 -0.778036 -0.690638 6 6 0 -1.093057 -1.366698 0.293008 7 1 0 -0.349454 -1.247807 2.302747 8 1 0 -0.347776 1.244173 2.304306 9 1 0 -0.950856 2.445070 0.244870 10 1 0 -3.084935 1.140462 -0.417528 11 1 0 -3.086025 -1.138205 -0.421221 12 1 0 -0.953900 -2.445441 0.241969 13 1 0 -1.896177 1.174398 -1.697056 14 1 0 -1.895536 -1.170434 -1.699104 15 6 0 2.507242 -0.000364 0.326944 16 6 0 0.753029 0.691452 -0.918783 17 6 0 0.753305 -0.690860 -0.919697 18 1 0 2.488217 -0.000828 1.423831 19 1 0 0.433273 1.342930 -1.719759 20 1 0 0.432788 -1.341932 -1.720645 21 1 0 3.547209 -0.000475 -0.034153 22 8 0 1.826595 -1.149673 -0.166093 23 8 0 1.827117 1.149406 -0.165376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294433 1.0021230 0.9342681 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 648.8474430161 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000316 0.002196 0.000120 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=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490277261 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 0.000114614 0.000061001 -0.000083477 2 6 0.000113945 -0.000073156 -0.000114883 3 6 0.000070286 -0.000016666 0.000110268 4 6 -0.000083560 0.000077588 -0.000037627 5 6 -0.000055421 -0.000082514 -0.000034744 6 6 0.000036814 0.000030394 0.000071484 7 1 -0.000003292 0.000016352 -0.000026116 8 1 -0.000008320 -0.000015527 -0.000027519 9 1 -0.000008561 0.000014286 -0.000038274 10 1 -0.000040388 0.000015391 0.000017259 11 1 -0.000043392 -0.000015145 0.000015702 12 1 0.000003256 -0.000011271 -0.000030820 13 1 0.000025001 0.000015300 0.000009042 14 1 0.000024487 -0.000015463 0.000010438 15 6 -0.000012150 0.000012617 0.000306755 16 6 -0.000133239 0.000198641 -0.000114006 17 6 -0.000052076 -0.000200577 -0.000062734 18 1 -0.000162768 -0.000000634 -0.000376607 19 1 0.000054831 -0.000073762 0.000112105 20 1 0.000042669 0.000070992 0.000097882 21 1 0.000007919 0.000001070 -0.000181085 22 8 0.000027088 -0.000162898 0.000186915 23 8 0.000082258 0.000153982 0.000190041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376607 RMS 0.000100422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371434 RMS 0.000069829 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 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01598 0.02300 Eigenvalues --- 0.02370 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09513 0.10051 0.10656 0.10970 0.11803 Eigenvalues --- 0.11869 0.12683 0.14568 0.18639 0.19000 Eigenvalues --- 0.23518 0.25511 0.25892 0.26096 0.28658 Eigenvalues --- 0.29782 0.29951 0.30414 0.31513 0.31906 Eigenvalues --- 0.32073 0.32721 0.33949 0.35266 0.35277 Eigenvalues --- 0.35973 0.36063 0.37482 0.38793 0.39111 Eigenvalues --- 0.41533 0.41723 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56189 -0.56169 0.17452 -0.17435 -0.15276 D79 R21 D5 D11 D17 1 0.15275 0.12459 -0.11765 0.11759 -0.11192 RFO step: Lambda0=2.258778147D-07 Lambda=-1.58869654D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04008049 RMS(Int)= 0.00180096 Iteration 2 RMS(Cart)= 0.00217371 RMS(Int)= 0.00051074 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00051074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00021 -0.00037 2.66696 R2 2.61390 -0.00014 0.00000 0.00091 0.00084 2.61474 R3 2.05501 -0.00001 0.00000 -0.00041 -0.00041 2.05460 R4 2.61410 -0.00016 0.00000 -0.00092 -0.00100 2.61311 R5 2.05500 -0.00001 0.00000 -0.00028 -0.00028 2.05472 R6 2.86297 -0.00006 0.00000 -0.00077 -0.00066 2.86231 R7 2.05769 -0.00001 0.00000 0.00004 0.00004 2.05773 R8 4.36178 0.00003 0.00000 0.01313 0.01308 4.37486 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07641 -0.00004 0.00000 -0.00004 -0.00004 2.07637 R11 2.07551 -0.00002 0.00000 0.00018 0.00018 2.07569 R12 2.86283 -0.00005 0.00000 0.00049 0.00062 2.86344 R13 2.07644 -0.00004 0.00000 -0.00031 -0.00031 2.07612 R14 2.07553 -0.00002 0.00000 -0.00001 -0.00001 2.07551 R15 2.05768 -0.00001 0.00000 0.00014 0.00014 2.05782 R16 4.36542 0.00002 0.00000 -0.01920 -0.01924 4.34618 R17 2.07313 -0.00037 0.00000 -0.00254 -0.00254 2.07059 R18 2.08035 0.00006 0.00000 0.00406 0.00406 2.08441 R19 2.69064 -0.00012 0.00000 -0.00388 -0.00393 2.68671 R20 2.69040 -0.00011 0.00000 -0.00160 -0.00173 2.68868 R21 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R22 2.04250 -0.00002 0.00000 0.00021 0.00021 2.04272 R23 2.62598 0.00003 0.00000 -0.00197 -0.00199 2.62399 R24 2.04243 -0.00001 0.00000 0.00091 0.00091 2.04334 R25 2.62555 0.00007 0.00000 0.00205 0.00215 2.62770 A1 2.06894 0.00000 0.00000 -0.00119 -0.00111 2.06783 A2 2.09067 0.00002 0.00000 0.00074 0.00069 2.09135 A3 2.09672 -0.00003 0.00000 0.00086 0.00082 2.09754 A4 2.06872 0.00001 0.00000 0.00087 0.00095 2.06967 A5 2.09073 0.00002 0.00000 0.00021 0.00015 2.09088 A6 2.09682 -0.00003 0.00000 -0.00006 -0.00010 2.09672 A7 2.10367 -0.00002 0.00000 0.00272 0.00266 2.10633 A8 2.07723 0.00002 0.00000 0.00040 0.00029 2.07752 A9 1.70812 0.00006 0.00000 -0.00678 -0.00666 1.70146 A10 2.02415 0.00000 0.00000 -0.00044 -0.00029 2.02386 A11 1.63964 -0.00007 0.00000 -0.00130 -0.00147 1.63817 A12 1.73451 0.00000 0.00000 0.00191 0.00194 1.73645 A13 1.96898 0.00002 0.00000 0.00001 -0.00006 1.96892 A14 1.88577 -0.00003 0.00000 0.00072 0.00075 1.88652 A15 1.92356 0.00002 0.00000 -0.00036 -0.00034 1.92322 A16 1.90484 0.00000 0.00000 0.00004 0.00003 1.90487 A17 1.93700 -0.00001 0.00000 0.00020 0.00025 1.93725 A18 1.83825 0.00001 0.00000 -0.00064 -0.00065 1.83761 A19 1.96898 0.00001 0.00000 0.00001 -0.00005 1.96893 A20 1.90478 0.00000 0.00000 0.00060 0.00059 1.90536 A21 1.93705 -0.00001 0.00000 -0.00033 -0.00029 1.93676 A22 1.88591 -0.00002 0.00000 -0.00064 -0.00062 1.88529 A23 1.92353 0.00002 0.00000 -0.00007 -0.00005 1.92348 A24 1.83814 0.00000 0.00000 0.00047 0.00046 1.83859 A25 2.10410 -0.00002 0.00000 -0.00132 -0.00138 2.10273 A26 2.07734 0.00002 0.00000 -0.00059 -0.00070 2.07664 A27 1.70728 0.00006 0.00000 0.00076 0.00089 1.70817 A28 2.02425 0.00001 0.00000 -0.00140 -0.00126 2.02299 A29 1.63886 -0.00007 0.00000 0.00572 0.00555 1.64441 A30 1.73461 0.00000 0.00000 0.00152 0.00155 1.73616 A31 1.92233 0.00000 0.00000 -0.00066 -0.00070 1.92163 A32 1.91516 0.00006 0.00000 -0.00092 -0.00019 1.91496 A33 1.91538 0.00006 0.00000 -0.00312 -0.00240 1.91299 A34 1.91551 -0.00001 0.00000 0.00214 0.00279 1.91830 A35 1.91553 -0.00001 0.00000 0.00206 0.00271 1.91823 A36 1.87945 -0.00010 0.00000 0.00053 -0.00224 1.87721 A37 1.86807 0.00000 0.00000 -0.00399 -0.00396 1.86411 A38 1.54773 -0.00014 0.00000 -0.00643 -0.00652 1.54120 A39 1.80920 0.00017 0.00000 -0.00734 -0.00680 1.80240 A40 2.21720 0.00009 0.00000 0.00376 0.00396 2.22116 A41 1.90685 -0.00005 0.00000 0.00062 -0.00036 1.90648 A42 2.01730 -0.00004 0.00000 0.00570 0.00614 2.02343 A43 1.86717 0.00000 0.00000 0.00419 0.00419 1.87136 A44 1.54656 -0.00014 0.00000 0.00453 0.00443 1.55099 A45 1.80912 0.00018 0.00000 -0.00649 -0.00593 1.80319 A46 2.21783 0.00008 0.00000 -0.00209 -0.00187 2.21597 A47 1.90713 -0.00006 0.00000 -0.00207 -0.00294 1.90418 A48 2.01763 -0.00004 0.00000 0.00254 0.00301 2.02065 A49 1.86559 0.00010 0.00000 0.00189 -0.00149 1.86410 A50 1.86563 0.00011 0.00000 0.00148 -0.00218 1.86346 D1 -0.00028 0.00000 0.00000 0.00270 0.00271 0.00243 D2 -2.89513 0.00003 0.00000 -0.00190 -0.00184 -2.89697 D3 2.89485 -0.00002 0.00000 0.00465 0.00460 2.89945 D4 0.00000 0.00000 0.00000 0.00004 0.00005 0.00005 D5 -0.58516 0.00000 0.00000 -0.00405 -0.00406 -0.58922 D6 2.98557 0.00000 0.00000 0.00497 0.00491 2.99048 D7 1.14713 -0.00005 0.00000 0.00288 0.00274 1.14988 D8 2.80378 0.00002 0.00000 -0.00598 -0.00594 2.79784 D9 0.09132 0.00001 0.00000 0.00304 0.00303 0.09435 D10 -1.74711 -0.00003 0.00000 0.00095 0.00087 -1.74625 D11 0.58624 0.00000 0.00000 -0.00608 -0.00608 0.58017 D12 -2.98619 0.00000 0.00000 0.00082 0.00088 -2.98531 D13 -1.14740 0.00004 0.00000 -0.00097 -0.00082 -1.14821 D14 -2.80298 -0.00002 0.00000 -0.00142 -0.00147 -2.80445 D15 -0.09223 -0.00001 0.00000 0.00547 0.00549 -0.08674 D16 1.74657 0.00003 0.00000 0.00368 0.00379 1.75036 D17 -0.55601 0.00000 0.00000 0.01117 0.01120 -0.54481 D18 1.55131 -0.00001 0.00000 0.01172 0.01171 1.56302 D19 -2.73188 -0.00001 0.00000 0.01117 0.01118 -2.72070 D20 3.00393 -0.00001 0.00000 0.00430 0.00434 3.00826 D21 -1.17194 -0.00002 0.00000 0.00485 0.00485 -1.16709 D22 0.82806 -0.00002 0.00000 0.00430 0.00431 0.83238 D23 1.21611 0.00003 0.00000 0.00290 0.00296 1.21907 D24 -2.95975 0.00002 0.00000 0.00345 0.00347 -2.95628 D25 -0.95975 0.00002 0.00000 0.00290 0.00293 -0.95682 D26 0.99229 -0.00003 0.00000 0.00566 0.00548 0.99778 D27 -3.04747 0.00001 0.00000 0.00642 0.00648 -3.04098 D28 -1.02231 -0.00005 0.00000 0.00995 0.01056 -1.01174 D29 -1.12956 -0.00001 0.00000 0.00427 0.00414 -1.12541 D30 1.11387 0.00003 0.00000 0.00503 0.00514 1.11901 D31 3.13903 -0.00003 0.00000 0.00857 0.00922 -3.13493 D32 3.10893 0.00000 0.00000 0.00470 0.00445 3.11338 D33 -0.93083 0.00004 0.00000 0.00546 0.00545 -0.92538 D34 1.09433 -0.00002 0.00000 0.00899 0.00953 1.10386 D35 0.00132 0.00000 0.00000 -0.01206 -0.01206 -0.01074 D36 2.09786 -0.00003 0.00000 -0.01245 -0.01247 2.08538 D37 -2.16719 -0.00003 0.00000 -0.01172 -0.01173 -2.17893 D38 -2.09508 0.00002 0.00000 -0.01301 -0.01299 -2.10807 D39 0.00146 0.00000 0.00000 -0.01340 -0.01340 -0.01194 D40 2.01959 0.00000 0.00000 -0.01267 -0.01266 2.00693 D41 2.16982 0.00003 0.00000 -0.01238 -0.01236 2.15746 D42 -2.01682 0.00000 0.00000 -0.01276 -0.01277 -2.02960 D43 0.00131 0.00000 0.00000 -0.01203 -0.01203 -0.01072 D44 0.55377 0.00000 0.00000 0.00938 0.00935 0.56313 D45 -3.00452 0.00001 0.00000 0.00082 0.00078 -3.00374 D46 -1.21697 -0.00002 0.00000 0.00521 0.00515 -1.21182 D47 -1.55357 0.00001 0.00000 0.00906 0.00907 -1.54450 D48 1.17133 0.00002 0.00000 0.00050 0.00050 1.17183 D49 2.95888 -0.00001 0.00000 0.00489 0.00487 2.96374 D50 2.72969 0.00001 0.00000 0.00890 0.00890 2.73859 D51 -0.82860 0.00001 0.00000 0.00033 0.00033 -0.82827 D52 0.95895 -0.00002 0.00000 0.00473 0.00470 0.96365 D53 -0.99318 0.00003 0.00000 0.00263 0.00279 -0.99039 D54 3.04653 -0.00001 0.00000 0.00229 0.00221 3.04874 D55 1.02133 0.00005 0.00000 -0.00091 -0.00148 1.01984 D56 1.12882 0.00001 0.00000 0.00256 0.00267 1.13149 D57 -1.11466 -0.00003 0.00000 0.00223 0.00210 -1.11257 D58 -3.13986 0.00002 0.00000 -0.00098 -0.00160 -3.14146 D59 -3.10972 0.00000 0.00000 0.00264 0.00287 -3.10685 D60 0.92998 -0.00004 0.00000 0.00230 0.00229 0.93228 D61 -1.09522 0.00001 0.00000 -0.00090 -0.00140 -1.09662 D62 2.06974 0.00016 0.00000 0.13283 0.13240 2.20214 D63 -2.09877 0.00019 0.00000 0.13280 0.13318 -1.96559 D64 -0.01433 0.00010 0.00000 0.13681 0.13671 0.12238 D65 -2.06904 -0.00016 0.00000 -0.13937 -0.13894 -2.20798 D66 2.09931 -0.00019 0.00000 -0.13787 -0.13826 1.96105 D67 0.01488 -0.00011 0.00000 -0.14194 -0.14184 -0.12696 D68 0.00052 0.00000 0.00000 -0.00485 -0.00484 -0.00432 D69 1.77162 -0.00014 0.00000 0.00373 0.00369 1.77531 D70 -1.94739 -0.00018 0.00000 0.00155 0.00132 -1.94608 D71 -1.77258 0.00015 0.00000 0.00532 0.00534 -1.76723 D72 -0.00148 0.00001 0.00000 0.01389 0.01388 0.01240 D73 2.56269 -0.00003 0.00000 0.01171 0.01151 2.57419 D74 1.94885 0.00017 0.00000 -0.01504 -0.01482 1.93402 D75 -2.56324 0.00003 0.00000 -0.00647 -0.00629 -2.56953 D76 0.00093 -0.00001 0.00000 -0.00864 -0.00866 -0.00773 D77 1.97702 0.00013 0.00000 0.08606 0.08586 2.06289 D78 -0.00986 0.00007 0.00000 0.09394 0.09381 0.08395 D79 -2.64522 0.00005 0.00000 0.07664 0.07669 -2.56853 D80 -1.97755 -0.00012 0.00000 -0.08100 -0.08085 -2.05840 D81 0.00839 -0.00006 0.00000 -0.08027 -0.08019 -0.07180 D82 2.64597 -0.00005 0.00000 -0.08366 -0.08379 2.56218 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.303946 0.001800 NO RMS Displacement 0.039964 0.001200 NO Predicted change in Energy=-9.202155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756625 0.704890 1.524035 2 6 0 0.760469 -0.706401 1.525514 3 6 0 1.099171 -1.368286 0.359617 4 6 0 2.116514 -0.779635 -0.595745 5 6 0 2.117021 0.778274 -0.592875 6 6 0 1.089439 1.364334 0.354041 7 1 0 0.283790 1.245218 2.340480 8 1 0 0.290386 -1.247169 2.343339 9 1 0 0.963649 -2.447397 0.306084 10 1 0 3.111188 -1.140782 -0.299963 11 1 0 3.108031 1.138131 -0.283997 12 1 0 0.952697 2.443275 0.299266 13 1 0 1.955804 -1.171278 -1.609295 14 1 0 1.967419 1.173227 -1.606742 15 6 0 -2.554654 0.005577 0.196685 16 6 0 -0.715463 -0.692245 -0.909101 17 6 0 -0.709582 0.690044 -0.910235 18 1 0 -2.709735 0.008708 1.281360 19 1 0 -0.369738 -1.348863 -1.695104 20 1 0 -0.366649 1.338157 -1.704924 21 1 0 -3.526403 0.004444 -0.325195 22 8 0 -1.802152 1.150333 -0.183624 23 8 0 -1.803853 -1.144433 -0.174924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411297 0.000000 3 C 2.402346 1.382797 0.000000 4 C 2.923453 2.518722 1.514667 0.000000 5 C 2.517413 2.920969 2.559488 1.557911 0.000000 6 C 1.383661 2.401773 2.732644 2.559996 1.515269 7 H 1.087248 2.167997 3.379211 4.010028 3.490464 8 H 2.167757 1.087311 2.145683 3.491639 4.007538 9 H 3.385731 2.135266 1.088904 2.218969 3.541658 10 H 3.503918 3.007812 2.129558 1.098768 2.181042 11 H 2.997631 3.491085 3.275956 2.181311 1.098638 12 H 2.135530 3.385424 3.814852 3.541562 2.218962 13 H 3.843929 3.387028 2.156211 1.098406 2.204507 14 H 3.389267 3.847175 3.328621 2.204090 1.098315 15 C 3.635308 3.641804 3.906979 4.802532 4.800521 16 C 3.168467 2.847090 2.315075 2.850601 3.207084 17 C 2.841770 3.169224 3.020072 3.200888 2.845731 18 H 3.543897 3.551521 4.153731 5.238099 5.234745 19 H 3.981137 3.473112 2.525856 2.777420 3.453055 20 H 3.476916 3.985767 3.706182 3.446943 2.778261 21 H 4.717478 4.723102 4.873324 5.703551 5.702516 22 O 3.108353 3.596614 3.880235 4.387546 3.958008 23 O 3.586433 3.107910 2.960302 3.959728 4.386882 6 7 8 9 10 6 C 0.000000 7 H 2.146904 0.000000 8 H 3.378719 2.492397 0.000000 9 H 3.814108 4.270408 2.458504 0.000000 10 H 3.284936 4.545230 3.867206 2.585818 0.000000 11 H 2.129078 3.856900 4.531189 4.219310 2.278972 12 H 1.088950 2.459539 4.270394 4.890689 4.226538 13 H 3.321838 4.922987 4.289835 2.506297 1.746479 14 H 2.156859 4.291893 4.926854 4.216086 2.893185 15 C 3.892351 3.766873 3.777797 4.290397 5.801945 16 C 3.013755 3.913061 3.449354 2.715999 3.900704 17 C 2.299900 3.444148 3.916436 3.758015 4.280496 18 H 4.139005 3.407621 3.421367 4.525193 6.140444 19 H 3.699951 4.841724 4.093303 2.643758 3.755871 20 H 2.521946 4.098414 4.848096 4.488236 4.496043 21 H 4.859697 4.812786 4.822394 5.154668 6.735710 22 O 2.948928 3.275860 4.063529 4.564333 5.422513 23 O 3.865858 4.049191 3.276895 3.096474 4.916632 11 12 13 14 15 11 H 0.000000 12 H 2.586322 0.000000 13 H 2.901277 4.208779 0.000000 14 H 1.746964 2.505104 2.344535 0.000000 15 C 5.794803 4.272517 4.999078 5.006486 0.000000 16 C 4.284873 3.751585 2.802751 3.341339 2.256622 17 C 3.894500 2.701829 3.325280 2.808011 2.257887 18 H 6.129628 4.506110 5.613867 5.618986 1.095710 19 H 4.502360 4.484044 2.333891 3.439630 3.191744 20 H 3.759315 2.641730 3.420555 2.341947 3.190493 21 H 6.730725 5.138110 5.752028 5.761119 1.103021 22 O 4.911224 3.081245 4.641621 4.029324 1.421746 23 O 5.417435 4.549184 4.024073 4.652327 1.422786 16 17 18 19 20 16 C 0.000000 17 C 1.382302 0.000000 18 H 3.044105 3.044325 0.000000 19 H 1.080959 2.211030 4.022178 0.000000 20 H 2.208514 1.081288 4.021862 2.687039 0.000000 21 H 2.954269 2.957498 1.802216 3.697651 3.696821 22 O 2.258828 1.390517 2.067170 3.253054 2.100071 23 O 1.388554 2.259075 2.066669 2.099863 3.251108 21 22 23 21 H 0.000000 22 O 2.075125 0.000000 23 O 2.075977 2.294784 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 -0.807182 -0.697807 1.474124 2 6 0 -0.814578 0.713452 1.466998 3 6 0 -1.108163 1.367544 0.284585 4 6 0 -2.085144 0.770522 -0.707024 5 6 0 -2.081904 -0.787339 -0.694847 6 6 0 -1.091446 -1.365026 0.295764 7 1 0 -0.365940 -1.232037 2.311986 8 1 0 -0.378820 1.260297 2.299656 9 1 0 -0.973289 2.446685 0.230036 10 1 0 -3.091712 1.130702 -0.453289 11 1 0 -3.083548 -1.148061 -0.423564 12 1 0 -0.949956 -2.443895 0.252944 13 1 0 -1.885120 1.156629 -1.715689 14 1 0 -1.891019 -1.187844 -1.699563 15 6 0 2.552645 0.002669 0.275641 16 6 0 0.757283 0.688977 -0.906729 17 6 0 0.754877 -0.693306 -0.899819 18 1 0 2.664361 0.006341 1.365635 19 1 0 0.441548 1.340017 -1.709804 20 1 0 0.445510 -1.347011 -1.703649 21 1 0 3.544424 0.003368 -0.207090 22 8 0 1.818744 -1.146344 -0.127496 23 8 0 1.814411 1.148430 -0.132476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9401179 0.9974579 0.9283470 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 648.5637495883 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002811 0.000526 -0.001083 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490423022 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081148 0.000229162 -0.000273883 2 6 0.000133199 -0.000139780 0.000003511 3 6 -0.000128356 -0.000111446 -0.000014851 4 6 -0.000087645 0.000095741 -0.000061042 5 6 -0.000329255 -0.000055402 -0.000078822 6 6 0.000163194 -0.000005259 0.000294012 7 1 -0.000156221 -0.000008277 -0.000068195 8 1 -0.000115391 0.000000684 -0.000057133 9 1 0.000020957 -0.000000510 0.000022866 10 1 -0.000019605 -0.000025005 0.000030037 11 1 0.000006956 0.000020827 0.000038438 12 1 -0.000091951 -0.000025392 -0.000047620 13 1 -0.000009993 0.000023765 0.000011414 14 1 -0.000005359 -0.000020571 -0.000000158 15 6 -0.000049746 -0.000147261 0.000176151 16 6 0.000525654 -0.000045513 -0.000407740 17 6 -0.000269715 0.000064022 -0.000785356 18 1 0.000091426 0.000021707 -0.000222202 19 1 0.000143259 0.000031987 0.000024784 20 1 0.000253070 0.000000923 0.000142057 21 1 0.000226675 -0.000025576 -0.000316664 22 8 0.000100836 0.000534896 0.000806468 23 8 -0.000483135 -0.000413720 0.000783928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806468 RMS 0.000240507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613681 RMS 0.000113485 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 -0.00020 0.00032 0.00195 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01599 0.02300 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09190 0.09482 Eigenvalues --- 0.09508 0.10038 0.10656 0.10965 0.11805 Eigenvalues --- 0.11872 0.12666 0.14567 0.18627 0.18990 Eigenvalues --- 0.23388 0.25509 0.25891 0.25957 0.28657 Eigenvalues --- 0.29605 0.29901 0.30413 0.31511 0.31905 Eigenvalues --- 0.32029 0.32719 0.33947 0.35265 0.35277 Eigenvalues --- 0.35973 0.36063 0.37397 0.38793 0.39098 Eigenvalues --- 0.41530 0.41662 0.43836 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56184 -0.56154 -0.17491 0.17473 -0.15272 D79 R21 D11 D5 D17 1 0.15215 0.12435 0.11773 -0.11760 -0.11206 RFO step: Lambda0=2.213449118D-09 Lambda=-5.49301063D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06139254 RMS(Int)= 0.02574659 Iteration 2 RMS(Cart)= 0.03456066 RMS(Int)= 0.00350715 Iteration 3 RMS(Cart)= 0.00166955 RMS(Int)= 0.00317247 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00317247 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00317247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66696 0.00019 0.00000 -0.00042 -0.00109 2.66588 R2 2.61474 -0.00025 0.00000 -0.00682 -0.00712 2.60762 R3 2.05460 0.00001 0.00000 -0.00033 -0.00033 2.05427 R4 2.61311 -0.00006 0.00000 0.00463 0.00429 2.61740 R5 2.05472 0.00001 0.00000 -0.00119 -0.00119 2.05353 R6 2.86231 -0.00005 0.00000 0.00305 0.00379 2.86609 R7 2.05773 0.00000 0.00000 0.00050 0.00050 2.05823 R8 4.37486 -0.00028 0.00000 -0.10992 -0.11012 4.26474 R9 2.94403 0.00001 0.00000 -0.00045 0.00136 2.94538 R10 2.07637 0.00000 0.00000 -0.00081 -0.00081 2.07556 R11 2.07569 -0.00002 0.00000 -0.00013 -0.00013 2.07555 R12 2.86344 -0.00014 0.00000 -0.00445 -0.00379 2.85965 R13 2.07612 0.00002 0.00000 0.00102 0.00102 2.07715 R14 2.07551 -0.00001 0.00000 0.00046 0.00046 2.07597 R15 2.05782 -0.00001 0.00000 -0.00025 -0.00025 2.05757 R16 4.34618 -0.00029 0.00000 0.07284 0.07238 4.41856 R17 2.07059 -0.00023 0.00000 -0.00657 -0.00657 2.06402 R18 2.08441 -0.00005 0.00000 0.00850 0.00850 2.09291 R19 2.68671 0.00017 0.00000 0.00275 0.00141 2.68812 R20 2.68868 -0.00003 0.00000 -0.01173 -0.01172 2.67695 R21 2.61217 0.00022 0.00000 0.00164 0.00132 2.61350 R22 2.04272 0.00001 0.00000 0.00321 0.00321 2.04593 R23 2.62399 0.00061 0.00000 0.01893 0.02004 2.64402 R24 2.04334 -0.00002 0.00000 -0.00090 -0.00090 2.04244 R25 2.62770 0.00028 0.00000 -0.00595 -0.00651 2.62119 A1 2.06783 0.00005 0.00000 0.00561 0.00615 2.07399 A2 2.09135 -0.00001 0.00000 -0.00202 -0.00238 2.08898 A3 2.09754 -0.00004 0.00000 -0.00213 -0.00239 2.09514 A4 2.06967 -0.00002 0.00000 -0.00576 -0.00531 2.06437 A5 2.09088 0.00003 0.00000 0.00110 0.00077 2.09165 A6 2.09672 -0.00002 0.00000 0.00194 0.00169 2.09841 A7 2.10633 -0.00003 0.00000 -0.00620 -0.00691 2.09941 A8 2.07752 0.00001 0.00000 -0.00404 -0.00470 2.07283 A9 1.70146 -0.00005 0.00000 0.01017 0.01092 1.71238 A10 2.02386 0.00004 0.00000 -0.00392 -0.00322 2.02064 A11 1.63817 -0.00005 0.00000 0.02182 0.02094 1.65910 A12 1.73645 0.00003 0.00000 0.00244 0.00266 1.73910 A13 1.96892 0.00001 0.00000 -0.00041 -0.00079 1.96813 A14 1.88652 -0.00003 0.00000 -0.00157 -0.00147 1.88505 A15 1.92322 0.00000 0.00000 -0.00144 -0.00130 1.92191 A16 1.90487 0.00001 0.00000 0.00258 0.00257 1.90744 A17 1.93725 0.00000 0.00000 -0.00153 -0.00130 1.93594 A18 1.83761 0.00001 0.00000 0.00262 0.00257 1.84017 A19 1.96893 0.00006 0.00000 0.00034 -0.00015 1.96878 A20 1.90536 -0.00002 0.00000 -0.00125 -0.00122 1.90414 A21 1.93676 -0.00002 0.00000 0.00115 0.00142 1.93818 A22 1.88529 -0.00005 0.00000 0.00276 0.00292 1.88822 A23 1.92348 0.00000 0.00000 -0.00057 -0.00043 1.92305 A24 1.83859 0.00002 0.00000 -0.00260 -0.00267 1.83593 A25 2.10273 0.00001 0.00000 0.01228 0.01145 2.11418 A26 2.07664 0.00000 0.00000 0.00272 0.00177 2.07841 A27 1.70817 -0.00003 0.00000 -0.03079 -0.03002 1.67815 A28 2.02299 0.00003 0.00000 0.00353 0.00424 2.02723 A29 1.64441 -0.00005 0.00000 -0.01091 -0.01184 1.63257 A30 1.73616 -0.00004 0.00000 -0.00105 -0.00075 1.73541 A31 1.92163 0.00023 0.00000 0.00721 0.00694 1.92857 A32 1.91496 -0.00015 0.00000 -0.01229 -0.00739 1.90757 A33 1.91299 -0.00014 0.00000 0.00157 0.00644 1.91943 A34 1.91830 -0.00017 0.00000 0.00486 0.00866 1.92697 A35 1.91823 -0.00019 0.00000 0.00511 0.00879 1.92703 A36 1.87721 0.00042 0.00000 -0.00683 -0.02440 1.85281 A37 1.86411 0.00002 0.00000 0.02467 0.02454 1.88865 A38 1.54120 0.00000 0.00000 0.02855 0.02833 1.56953 A39 1.80240 -0.00014 0.00000 -0.02136 -0.01723 1.78516 A40 2.22116 -0.00003 0.00000 -0.01314 -0.01270 2.20846 A41 1.90648 0.00001 0.00000 -0.01334 -0.01852 1.88797 A42 2.02343 0.00007 0.00000 0.00756 0.01008 2.03352 A43 1.87136 -0.00001 0.00000 -0.02280 -0.02244 1.84892 A44 1.55099 -0.00004 0.00000 -0.03296 -0.03275 1.51824 A45 1.80319 -0.00024 0.00000 -0.03370 -0.03038 1.77282 A46 2.21597 0.00001 0.00000 0.02100 0.02084 2.23680 A47 1.90418 0.00010 0.00000 0.00387 -0.00324 1.90095 A48 2.02065 0.00004 0.00000 0.02609 0.02772 2.04837 A49 1.86410 -0.00025 0.00000 -0.01947 -0.04232 1.82179 A50 1.86346 -0.00029 0.00000 -0.01480 -0.03425 1.82921 D1 0.00243 -0.00003 0.00000 -0.02125 -0.02124 -0.01881 D2 -2.89697 0.00003 0.00000 -0.00905 -0.00879 -2.90576 D3 2.89945 -0.00007 0.00000 -0.01493 -0.01521 2.88424 D4 0.00005 -0.00001 0.00000 -0.00273 -0.00275 -0.00271 D5 -0.58922 0.00011 0.00000 0.03232 0.03243 -0.55679 D6 2.99048 -0.00002 0.00000 -0.01607 -0.01643 2.97405 D7 1.14988 0.00003 0.00000 0.00324 0.00220 1.15208 D8 2.79784 0.00015 0.00000 0.02595 0.02637 2.82421 D9 0.09435 0.00001 0.00000 -0.02244 -0.02249 0.07186 D10 -1.74625 0.00007 0.00000 -0.00313 -0.00386 -1.75011 D11 0.58017 -0.00007 0.00000 0.02258 0.02255 0.60272 D12 -2.98531 0.00001 0.00000 -0.01612 -0.01579 -3.00110 D13 -1.14821 0.00002 0.00000 -0.00818 -0.00738 -1.15559 D14 -2.80445 -0.00013 0.00000 0.01022 0.00991 -2.79454 D15 -0.08674 -0.00005 0.00000 -0.02849 -0.02843 -0.11517 D16 1.75036 -0.00003 0.00000 -0.02055 -0.02002 1.73034 D17 -0.54481 0.00007 0.00000 -0.03744 -0.03727 -0.58208 D18 1.56302 0.00007 0.00000 -0.03553 -0.03554 1.52748 D19 -2.72070 0.00007 0.00000 -0.03403 -0.03398 -2.75468 D20 3.00826 0.00000 0.00000 0.00014 0.00029 3.00856 D21 -1.16709 0.00000 0.00000 0.00205 0.00202 -1.16507 D22 0.83238 0.00000 0.00000 0.00354 0.00357 0.83595 D23 1.21907 -0.00002 0.00000 -0.01313 -0.01287 1.20620 D24 -2.95628 -0.00002 0.00000 -0.01122 -0.01115 -2.96743 D25 -0.95682 -0.00002 0.00000 -0.00972 -0.00959 -0.96641 D26 0.99778 -0.00001 0.00000 -0.01147 -0.01266 0.98511 D27 -3.04098 -0.00004 0.00000 -0.01008 -0.00950 -3.05048 D28 -1.01174 0.00002 0.00000 0.00303 0.00619 -1.00556 D29 -1.12541 0.00003 0.00000 -0.01105 -0.01187 -1.13728 D30 1.11901 0.00001 0.00000 -0.00966 -0.00871 1.11031 D31 -3.13493 0.00007 0.00000 0.00345 0.00698 -3.12795 D32 3.11338 0.00000 0.00000 -0.01227 -0.01383 3.09955 D33 -0.92538 -0.00003 0.00000 -0.01088 -0.01067 -0.93604 D34 1.10386 0.00003 0.00000 0.00223 0.00502 1.10888 D35 -0.01074 0.00002 0.00000 0.04654 0.04650 0.03576 D36 2.08538 -0.00002 0.00000 0.04938 0.04925 2.13463 D37 -2.17893 -0.00002 0.00000 0.04615 0.04609 -2.13284 D38 -2.10807 0.00004 0.00000 0.04701 0.04709 -2.06098 D39 -0.01194 0.00001 0.00000 0.04985 0.04984 0.03790 D40 2.00693 0.00001 0.00000 0.04661 0.04668 2.05362 D41 2.15746 0.00003 0.00000 0.04317 0.04319 2.20066 D42 -2.02960 -0.00001 0.00000 0.04601 0.04594 -1.98365 D43 -0.01072 -0.00001 0.00000 0.04277 0.04279 0.03206 D44 0.56313 -0.00009 0.00000 -0.04662 -0.04688 0.51625 D45 -3.00374 0.00003 0.00000 0.00006 -0.00004 -3.00377 D46 -1.21182 -0.00003 0.00000 -0.00608 -0.00623 -1.21805 D47 -1.54450 -0.00007 0.00000 -0.04714 -0.04724 -1.59174 D48 1.17183 0.00005 0.00000 -0.00046 -0.00040 1.17142 D49 2.96374 -0.00001 0.00000 -0.00661 -0.00660 2.95715 D50 2.73859 -0.00007 0.00000 -0.04529 -0.04546 2.69313 D51 -0.82827 0.00006 0.00000 0.00139 0.00138 -0.82689 D52 0.96365 0.00000 0.00000 -0.00475 -0.00481 0.95883 D53 -0.99039 0.00000 0.00000 -0.02047 -0.01934 -1.00973 D54 3.04874 0.00000 0.00000 -0.02534 -0.02558 3.02315 D55 1.01984 -0.00001 0.00000 -0.04070 -0.04440 0.97544 D56 1.13149 -0.00001 0.00000 -0.01544 -0.01455 1.11694 D57 -1.11257 0.00000 0.00000 -0.02030 -0.02079 -1.13336 D58 -3.14146 -0.00001 0.00000 -0.03567 -0.03961 3.10211 D59 -3.10685 0.00001 0.00000 -0.01444 -0.01294 -3.11979 D60 0.93228 0.00001 0.00000 -0.01931 -0.01919 0.91309 D61 -1.09662 0.00000 0.00000 -0.03467 -0.03800 -1.13462 D62 2.20214 0.00017 0.00000 0.34619 0.34319 2.54533 D63 -1.96559 0.00025 0.00000 0.35037 0.35258 -1.61301 D64 0.12238 0.00018 0.00000 0.35523 0.35346 0.47584 D65 -2.20798 -0.00010 0.00000 -0.30878 -0.30575 -2.51373 D66 1.96105 -0.00018 0.00000 -0.32195 -0.32432 1.63673 D67 -0.12696 -0.00011 0.00000 -0.32666 -0.32513 -0.45209 D68 -0.00432 -0.00001 0.00000 0.01855 0.01855 0.01423 D69 1.77531 -0.00006 0.00000 -0.03462 -0.03479 1.74053 D70 -1.94608 0.00023 0.00000 0.06695 0.06544 -1.88063 D71 -1.76723 -0.00002 0.00000 -0.03420 -0.03387 -1.80110 D72 0.01240 -0.00008 0.00000 -0.08736 -0.08721 -0.07481 D73 2.57419 0.00022 0.00000 0.01421 0.01302 2.58722 D74 1.93402 -0.00015 0.00000 -0.00011 0.00186 1.93588 D75 -2.56953 -0.00020 0.00000 -0.05328 -0.05148 -2.62101 D76 -0.00773 0.00009 0.00000 0.04829 0.04875 0.04102 D77 2.06289 -0.00003 0.00000 0.18671 0.18446 2.24735 D78 0.08395 0.00000 0.00000 0.17445 0.17222 0.25617 D79 -2.56853 -0.00008 0.00000 0.21068 0.21085 -2.35768 D80 -2.05840 -0.00005 0.00000 -0.20988 -0.20669 -2.26509 D81 -0.07180 -0.00014 0.00000 -0.25046 -0.24732 -0.31912 D82 2.56218 0.00010 0.00000 -0.16241 -0.16051 2.40167 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.622924 0.001800 NO RMS Displacement 0.092164 0.001200 NO Predicted change in Energy=-5.404983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824864 0.713926 1.537387 2 6 0 0.809178 -0.696708 1.537917 3 6 0 1.095977 -1.356590 0.354400 4 6 0 2.108644 -0.780458 -0.616615 5 6 0 2.115541 0.778123 -0.626727 6 6 0 1.145743 1.375375 0.369641 7 1 0 0.377400 1.257673 2.365542 8 1 0 0.352814 -1.232110 2.366137 9 1 0 0.957510 -2.435977 0.309298 10 1 0 3.103021 -1.145793 -0.326633 11 1 0 3.125226 1.134930 -0.378897 12 1 0 1.007399 2.454097 0.317228 13 1 0 1.933705 -1.178443 -1.625250 14 1 0 1.911890 1.167078 -1.633735 15 6 0 -2.605696 -0.017289 0.137201 16 6 0 -0.710248 -0.694117 -0.825359 17 6 0 -0.738123 0.688583 -0.833084 18 1 0 -3.039372 -0.019063 1.139646 19 1 0 -0.410385 -1.337306 -1.642999 20 1 0 -0.412161 1.358709 -1.615923 21 1 0 -3.403802 -0.011261 -0.630648 22 8 0 -1.767047 1.122203 -0.010126 23 8 0 -1.768103 -1.147459 -0.029705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410721 0.000000 3 C 2.400000 1.385068 0.000000 4 C 2.919075 2.517466 1.516672 0.000000 5 C 2.520586 2.927011 2.561079 1.558630 0.000000 6 C 1.379894 2.402431 2.732461 2.558808 1.513263 7 H 1.087073 2.165872 3.375711 4.005552 3.493533 8 H 2.167190 1.086679 2.148226 3.490521 4.013163 9 H 3.383443 2.134611 1.089166 2.218821 3.542262 10 H 3.481828 2.989974 2.129899 1.098337 2.183261 11 H 3.023418 3.520391 3.295944 2.181435 1.099179 12 H 2.133143 3.384811 3.811898 3.542196 2.219891 13 H 3.848748 3.391498 2.156975 1.098336 2.204147 14 H 3.382748 3.840449 3.314709 2.205934 1.098556 15 C 3.776763 3.752996 3.942497 4.834840 4.848334 16 C 3.149876 2.809580 2.256801 2.827929 3.192496 17 C 2.839490 3.151955 2.992787 3.210767 2.862516 18 H 3.953200 3.927997 4.416639 5.492381 5.507150 19 H 3.980986 3.466400 2.501819 2.776518 3.447920 20 H 3.448092 3.957666 3.678247 3.453855 2.775764 21 H 4.807066 4.787663 4.798774 5.565871 5.575507 22 O 3.046225 3.513091 3.804497 4.359923 3.946273 23 O 3.555842 3.050081 2.897279 3.938061 4.375728 6 7 8 9 10 6 C 0.000000 7 H 2.141921 0.000000 8 H 3.378418 2.489905 0.000000 9 H 3.816475 4.267051 2.458768 0.000000 10 H 3.266807 4.522551 3.849948 2.583060 0.000000 11 H 2.129901 3.885558 4.563371 4.233672 2.281429 12 H 1.088819 2.454367 4.267860 4.890335 4.214902 13 H 3.335036 4.927796 4.293399 2.505360 1.747791 14 H 2.154968 4.284517 4.917906 4.203359 2.911474 15 C 4.008346 3.935721 3.898297 4.310001 5.837647 16 C 3.025810 3.895423 3.406638 2.665135 3.872178 17 C 2.338201 3.435036 3.887701 3.734044 4.286703 18 H 4.478008 3.848014 3.805612 4.744051 6.414709 19 H 3.718991 4.839724 4.082488 2.624820 3.756797 20 H 2.523848 4.060257 4.811895 4.470136 4.504587 21 H 4.860216 4.988471 4.958160 5.077774 6.611984 22 O 2.948333 3.203249 3.960205 4.492871 5.381594 23 O 3.874877 4.015602 3.200861 3.033837 4.880166 11 12 13 14 15 11 H 0.000000 12 H 2.590364 0.000000 13 H 2.885275 4.222157 0.000000 14 H 1.745805 2.506149 2.345637 0.000000 15 C 5.868342 4.381166 5.006064 4.994750 0.000000 16 C 4.272658 3.763916 2.804441 3.315589 2.230996 17 C 3.915480 2.736258 3.354397 2.809372 2.219806 18 H 6.452902 4.813444 5.806919 5.797721 1.092233 19 H 4.495603 4.497482 2.349534 3.415405 3.119447 20 H 3.754120 2.636684 3.455476 2.332007 3.127046 21 H 6.633652 5.141512 5.553425 5.536357 1.107521 22 O 4.906169 3.094940 4.647275 4.021530 1.422491 23 O 5.410721 4.560151 4.031142 4.633826 1.416582 16 17 18 19 20 16 C 0.000000 17 C 1.383002 0.000000 18 H 3.121179 3.112583 0.000000 19 H 1.082657 2.206264 4.048759 0.000000 20 H 2.219896 1.080813 4.048908 2.696152 0.000000 21 H 2.785576 2.763440 1.807432 3.426922 3.434749 22 O 2.253985 1.387073 2.059921 3.248999 2.114293 23 O 1.399157 2.253293 2.063198 2.117111 3.261218 21 22 23 21 H 0.000000 22 O 2.085367 0.000000 23 O 2.080286 2.269747 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 -0.848202 -0.739785 1.446497 2 6 0 -0.817645 0.670216 1.479627 3 6 0 -1.069989 1.359821 0.305242 4 6 0 -2.065933 0.817041 -0.701624 5 6 0 -2.089043 -0.740742 -0.747510 6 6 0 -1.148928 -1.371072 0.256897 7 1 0 -0.425793 -1.307038 2.272040 8 1 0 -0.374949 1.181670 2.330101 9 1 0 -0.919130 2.438352 0.288005 10 1 0 -3.062844 1.186721 -0.426218 11 1 0 -3.107905 -1.091851 -0.531089 12 1 0 -1.020801 -2.449799 0.183026 13 1 0 -1.863501 1.235762 -1.696629 14 1 0 -1.866254 -1.109065 -1.758217 15 6 0 2.621377 -0.015155 0.142325 16 6 0 0.755968 0.704216 -0.847673 17 6 0 0.769419 -0.678179 -0.886357 18 1 0 3.031726 -0.040847 1.154218 19 1 0 0.481918 1.369008 -1.657052 20 1 0 0.454610 -1.326785 -1.691567 21 1 0 3.436935 -0.012665 -0.606982 22 8 0 1.774382 -1.141665 -0.050175 23 8 0 1.799848 1.127710 -0.017847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9673738 0.9965524 0.9245202 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 649.5009838243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.014103 0.000678 0.005693 Ang= -1.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490046736 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326239 -0.000214880 0.001346944 2 6 -0.000005812 -0.000325618 -0.000604462 3 6 0.000689377 0.000116951 0.000624631 4 6 -0.000905533 0.000289145 -0.000056547 5 6 0.000596205 -0.000500254 -0.000010876 6 6 -0.000893550 0.000590475 -0.001232288 7 1 -0.000019475 0.000000717 -0.000014616 8 1 -0.000241383 0.000027046 -0.000057402 9 1 -0.000254122 0.000089717 -0.000259553 10 1 -0.000007060 0.000035450 0.000141140 11 1 -0.000170203 0.000009049 0.000011724 12 1 0.000469301 0.000076545 0.000131770 13 1 0.000039623 0.000100204 0.000042529 14 1 -0.000100946 -0.000117408 0.000110942 15 6 0.001418231 0.001133341 0.002563102 16 6 -0.001029098 -0.001643179 -0.001477181 17 6 0.005350778 0.001451971 0.000248530 18 1 0.000630962 -0.000453033 0.000494652 19 1 0.000352620 -0.000154742 0.000263728 20 1 -0.000288189 -0.000117273 -0.000399621 21 1 0.001965696 0.000356936 0.000111444 22 8 -0.006422400 0.001239924 -0.001142407 23 8 -0.001501260 -0.001991083 -0.000836183 ------------------------------------------------------------------- Cartesian Forces: Max 0.006422400 RMS 0.001268245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003437136 RMS 0.000544627 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 0.00031 0.00157 0.00274 0.00425 Eigenvalues --- 0.01343 0.01441 0.01498 0.01599 0.02300 Eigenvalues --- 0.02371 0.02528 0.02832 0.03216 0.03494 Eigenvalues --- 0.03608 0.04079 0.04362 0.04638 0.05186 Eigenvalues --- 0.05188 0.05470 0.07197 0.07202 0.07503 Eigenvalues --- 0.07547 0.07929 0.08523 0.09184 0.09380 Eigenvalues --- 0.09511 0.09993 0.10656 0.10957 0.11802 Eigenvalues --- 0.11869 0.12561 0.14557 0.18552 0.18959 Eigenvalues --- 0.22756 0.25294 0.25517 0.25887 0.28515 Eigenvalues --- 0.28656 0.29880 0.30409 0.31507 0.31810 Eigenvalues --- 0.31908 0.32727 0.33948 0.35261 0.35273 Eigenvalues --- 0.35972 0.36063 0.36969 0.38790 0.39046 Eigenvalues --- 0.41452 0.41522 0.43831 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 0.56423 0.55936 -0.17564 0.17410 -0.15703 D82 R21 D11 D5 D69 1 0.15347 -0.12362 -0.11780 0.11769 -0.11237 RFO step: Lambda0=9.286166505D-06 Lambda=-1.35618886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04829163 RMS(Int)= 0.00273747 Iteration 2 RMS(Cart)= 0.00333207 RMS(Int)= 0.00089858 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00089858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66588 0.00041 0.00000 0.00212 0.00189 2.66777 R2 2.60762 0.00113 0.00000 0.00555 0.00547 2.61309 R3 2.05427 0.00000 0.00000 0.00003 0.00003 2.05430 R4 2.61740 -0.00022 0.00000 -0.00423 -0.00436 2.61304 R5 2.05353 0.00004 0.00000 0.00077 0.00077 2.05430 R6 2.86609 -0.00038 0.00000 -0.00415 -0.00392 2.86218 R7 2.05823 -0.00005 0.00000 -0.00052 -0.00052 2.05770 R8 4.26474 -0.00033 0.00000 0.07868 0.07864 4.34338 R9 2.94538 -0.00018 0.00000 -0.00271 -0.00217 2.94321 R10 2.07556 0.00002 0.00000 0.00079 0.00079 2.07635 R11 2.07555 -0.00008 0.00000 -0.00025 -0.00025 2.07530 R12 2.85965 0.00012 0.00000 0.00229 0.00247 2.86212 R13 2.07715 -0.00015 0.00000 -0.00091 -0.00091 2.07624 R14 2.07597 -0.00013 0.00000 -0.00032 -0.00032 2.07565 R15 2.05757 0.00001 0.00000 0.00020 0.00020 2.05777 R16 4.41856 -0.00024 0.00000 -0.05715 -0.05730 4.36127 R17 2.06402 0.00020 0.00000 0.00295 0.00295 2.06697 R18 2.09291 -0.00149 0.00000 -0.00650 -0.00650 2.08641 R19 2.68812 -0.00119 0.00000 -0.00410 -0.00458 2.68354 R20 2.67695 0.00043 0.00000 0.00918 0.00927 2.68622 R21 2.61350 0.00189 0.00000 0.00122 0.00116 2.61466 R22 2.04593 -0.00001 0.00000 -0.00224 -0.00224 2.04369 R23 2.64402 0.00068 0.00000 -0.01120 -0.01075 2.63327 R24 2.04244 0.00013 0.00000 0.00086 0.00086 2.04330 R25 2.62119 0.00344 0.00000 0.01342 0.01314 2.63433 A1 2.07399 -0.00024 0.00000 -0.00468 -0.00451 2.06947 A2 2.08898 0.00013 0.00000 0.00147 0.00135 2.09032 A3 2.09514 0.00008 0.00000 0.00111 0.00101 2.09616 A4 2.06437 0.00026 0.00000 0.00412 0.00425 2.06862 A5 2.09165 -0.00013 0.00000 -0.00149 -0.00158 2.09007 A6 2.09841 -0.00011 0.00000 -0.00129 -0.00136 2.09705 A7 2.09941 -0.00011 0.00000 0.00460 0.00431 2.10373 A8 2.07283 0.00007 0.00000 0.00464 0.00436 2.07719 A9 1.71238 0.00020 0.00000 -0.01131 -0.01106 1.70132 A10 2.02064 0.00010 0.00000 0.00304 0.00316 2.02381 A11 1.65910 -0.00011 0.00000 -0.01147 -0.01171 1.64739 A12 1.73910 -0.00026 0.00000 -0.00455 -0.00449 1.73462 A13 1.96813 0.00041 0.00000 0.00148 0.00144 1.96958 A14 1.88505 -0.00020 0.00000 -0.00084 -0.00082 1.88423 A15 1.92191 -0.00004 0.00000 0.00202 0.00202 1.92394 A16 1.90744 -0.00016 0.00000 -0.00208 -0.00210 1.90534 A17 1.93594 -0.00014 0.00000 0.00043 0.00047 1.93641 A18 1.84017 0.00010 0.00000 -0.00129 -0.00130 1.83887 A19 1.96878 0.00004 0.00000 0.00058 0.00047 1.96925 A20 1.90414 0.00001 0.00000 0.00149 0.00150 1.90564 A21 1.93818 -0.00002 0.00000 -0.00132 -0.00126 1.93692 A22 1.88822 -0.00005 0.00000 -0.00120 -0.00118 1.88704 A23 1.92305 -0.00003 0.00000 -0.00120 -0.00116 1.92189 A24 1.83593 0.00005 0.00000 0.00177 0.00175 1.83768 A25 2.11418 -0.00032 0.00000 -0.00579 -0.00605 2.10813 A26 2.07841 0.00012 0.00000 -0.00034 -0.00069 2.07772 A27 1.67815 0.00009 0.00000 0.01838 0.01859 1.69674 A28 2.02723 0.00014 0.00000 -0.00423 -0.00404 2.02319 A29 1.63257 -0.00010 0.00000 0.00635 0.00609 1.63866 A30 1.73541 0.00017 0.00000 0.00215 0.00224 1.73765 A31 1.92857 0.00106 0.00000 0.00294 0.00282 1.93140 A32 1.90757 0.00005 0.00000 0.00651 0.00777 1.91535 A33 1.91943 -0.00043 0.00000 -0.00822 -0.00703 1.91240 A34 1.92697 -0.00157 0.00000 -0.01382 -0.01263 1.91434 A35 1.92703 -0.00122 0.00000 -0.01211 -0.01098 1.91605 A36 1.85281 0.00214 0.00000 0.02549 0.02061 1.87342 A37 1.88865 -0.00024 0.00000 -0.01900 -0.01908 1.86957 A38 1.56953 0.00014 0.00000 -0.02129 -0.02130 1.54823 A39 1.78516 -0.00028 0.00000 -0.00213 -0.00079 1.78437 A40 2.20846 -0.00010 0.00000 0.01154 0.01138 2.21984 A41 1.88797 0.00033 0.00000 0.01595 0.01436 1.90232 A42 2.03352 -0.00004 0.00000 -0.00264 -0.00235 2.03116 A43 1.84892 0.00004 0.00000 0.01770 0.01785 1.86677 A44 1.51824 0.00035 0.00000 0.02363 0.02379 1.54202 A45 1.77282 0.00058 0.00000 0.01741 0.01815 1.79097 A46 2.23680 -0.00024 0.00000 -0.01362 -0.01400 2.22280 A47 1.90095 -0.00046 0.00000 0.00233 0.00008 1.90102 A48 2.04837 0.00028 0.00000 -0.01720 -0.01694 2.03143 A49 1.82179 -0.00069 0.00000 0.03425 0.02747 1.84925 A50 1.82921 -0.00053 0.00000 0.02415 0.01895 1.84815 D1 -0.01881 0.00017 0.00000 0.01989 0.01988 0.00107 D2 -2.90576 0.00011 0.00000 0.01424 0.01431 -2.89145 D3 2.88424 0.00009 0.00000 0.01025 0.01017 2.89441 D4 -0.00271 0.00002 0.00000 0.00460 0.00459 0.00188 D5 -0.55679 -0.00003 0.00000 -0.01973 -0.01970 -0.57649 D6 2.97405 0.00013 0.00000 0.01165 0.01156 2.98562 D7 1.15208 -0.00016 0.00000 -0.00184 -0.00214 1.14993 D8 2.82421 0.00005 0.00000 -0.01011 -0.01000 2.81421 D9 0.07186 0.00020 0.00000 0.02128 0.02127 0.09313 D10 -1.75011 -0.00008 0.00000 0.00778 0.00756 -1.74255 D11 0.60272 -0.00023 0.00000 -0.01853 -0.01856 0.58416 D12 -3.00110 -0.00004 0.00000 0.01179 0.01189 -2.98921 D13 -1.15559 -0.00020 0.00000 0.00093 0.00113 -1.15446 D14 -2.79454 -0.00017 0.00000 -0.01289 -0.01298 -2.80752 D15 -0.11517 0.00002 0.00000 0.01744 0.01747 -0.09770 D16 1.73034 -0.00014 0.00000 0.00657 0.00671 1.73705 D17 -0.58208 0.00009 0.00000 0.01807 0.01811 -0.56396 D18 1.52748 0.00001 0.00000 0.01583 0.01582 1.54331 D19 -2.75468 0.00001 0.00000 0.01489 0.01489 -2.73979 D20 3.00856 -0.00009 0.00000 -0.01178 -0.01174 2.99682 D21 -1.16507 -0.00017 0.00000 -0.01403 -0.01403 -1.17910 D22 0.83595 -0.00017 0.00000 -0.01496 -0.01496 0.82099 D23 1.20620 0.00024 0.00000 -0.00134 -0.00125 1.20495 D24 -2.96743 0.00016 0.00000 -0.00358 -0.00354 -2.97097 D25 -0.96641 0.00016 0.00000 -0.00452 -0.00447 -0.97088 D26 0.98511 0.00005 0.00000 0.00743 0.00708 0.99219 D27 -3.05048 -0.00006 0.00000 0.00600 0.00625 -3.04423 D28 -1.00556 -0.00009 0.00000 -0.00215 -0.00131 -1.00686 D29 -1.13728 0.00014 0.00000 0.00742 0.00714 -1.13014 D30 1.11031 0.00004 0.00000 0.00599 0.00631 1.11662 D31 -3.12795 0.00000 0.00000 -0.00216 -0.00125 -3.12920 D32 3.09955 0.00012 0.00000 0.00785 0.00739 3.10695 D33 -0.93604 0.00001 0.00000 0.00642 0.00657 -0.92947 D34 1.10888 -0.00003 0.00000 -0.00173 -0.00099 1.10789 D35 0.03576 -0.00008 0.00000 -0.01800 -0.01800 0.01776 D36 2.13463 -0.00011 0.00000 -0.01812 -0.01814 2.11649 D37 -2.13284 -0.00005 0.00000 -0.01584 -0.01585 -2.14868 D38 -2.06098 0.00001 0.00000 -0.01648 -0.01645 -2.07743 D39 0.03790 -0.00002 0.00000 -0.01659 -0.01659 0.02130 D40 2.05362 0.00004 0.00000 -0.01431 -0.01430 2.03932 D41 2.20066 0.00006 0.00000 -0.01392 -0.01389 2.18676 D42 -1.98365 0.00003 0.00000 -0.01403 -0.01404 -1.99769 D43 0.03206 0.00009 0.00000 -0.01175 -0.01175 0.02032 D44 0.51625 0.00001 0.00000 0.01971 0.01964 0.53589 D45 -3.00377 -0.00014 0.00000 -0.00996 -0.00997 -3.01374 D46 -1.21805 0.00002 0.00000 -0.00498 -0.00502 -1.22307 D47 -1.59174 0.00000 0.00000 0.01829 0.01826 -1.57348 D48 1.17142 -0.00014 0.00000 -0.01138 -0.01135 1.16007 D49 2.95715 0.00002 0.00000 -0.00640 -0.00640 2.95075 D50 2.69313 -0.00001 0.00000 0.01749 0.01744 2.71057 D51 -0.82689 -0.00016 0.00000 -0.01218 -0.01217 -0.83906 D52 0.95883 0.00000 0.00000 -0.00720 -0.00722 0.95161 D53 -1.00973 0.00013 0.00000 0.00913 0.00949 -1.00023 D54 3.02315 0.00026 0.00000 0.01291 0.01278 3.03593 D55 0.97544 -0.00013 0.00000 0.02487 0.02375 0.99919 D56 1.11694 -0.00020 0.00000 0.00687 0.00719 1.12413 D57 -1.13336 -0.00007 0.00000 0.01065 0.01047 -1.12289 D58 3.10211 -0.00046 0.00000 0.02261 0.02145 3.12356 D59 -3.11979 -0.00006 0.00000 0.00426 0.00474 -3.11505 D60 0.91309 0.00008 0.00000 0.00804 0.00803 0.92112 D61 -1.13462 -0.00031 0.00000 0.02000 0.01900 -1.11562 D62 2.54533 -0.00065 0.00000 -0.17751 -0.17821 2.36711 D63 -1.61301 -0.00031 0.00000 -0.17845 -0.17778 -1.79079 D64 0.47584 -0.00136 0.00000 -0.18538 -0.18578 0.29007 D65 -2.51373 -0.00027 0.00000 0.14360 0.14442 -2.36931 D66 1.63673 -0.00050 0.00000 0.15343 0.15266 1.78939 D67 -0.45209 0.00077 0.00000 0.16147 0.16172 -0.29037 D68 0.01423 0.00004 0.00000 -0.00929 -0.00929 0.00494 D69 1.74053 0.00044 0.00000 0.03157 0.03140 1.77193 D70 -1.88063 -0.00045 0.00000 -0.03814 -0.03841 -1.91905 D71 -1.80110 0.00010 0.00000 0.02948 0.02977 -1.77134 D72 -0.07481 0.00050 0.00000 0.07034 0.07046 -0.00435 D73 2.58722 -0.00039 0.00000 0.00064 0.00065 2.58786 D74 1.93588 -0.00025 0.00000 -0.01317 -0.01262 1.92326 D75 -2.62101 0.00015 0.00000 0.02769 0.02807 -2.59294 D76 0.04102 -0.00074 0.00000 -0.04202 -0.04174 -0.00072 D77 2.24735 -0.00084 0.00000 -0.09138 -0.09176 2.15559 D78 0.25617 -0.00057 0.00000 -0.07525 -0.07549 0.18068 D79 -2.35768 -0.00084 0.00000 -0.11771 -0.11725 -2.47493 D80 -2.26509 0.00143 0.00000 0.11021 0.11098 -2.15411 D81 -0.31912 0.00157 0.00000 0.13860 0.13934 -0.17978 D82 2.40167 0.00065 0.00000 0.07781 0.07838 2.48005 Item Value Threshold Converged? Maximum Force 0.003437 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.312032 0.001800 NO RMS Displacement 0.048032 0.001200 NO Predicted change in Energy=-8.552624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789204 0.707279 1.530173 2 6 0 0.782592 -0.704427 1.529418 3 6 0 1.102860 -1.365594 0.357959 4 6 0 2.117380 -0.781129 -0.602855 5 6 0 2.114165 0.776319 -0.612178 6 6 0 1.114262 1.367726 0.359598 7 1 0 0.325651 1.248721 2.350977 8 1 0 0.312376 -1.242139 2.348881 9 1 0 0.962363 -2.444073 0.304830 10 1 0 3.112446 -1.138052 -0.303323 11 1 0 3.113691 1.141085 -0.338260 12 1 0 0.980567 2.447129 0.306982 13 1 0 1.957240 -1.180152 -1.613391 14 1 0 1.931862 1.163113 -1.623914 15 6 0 -2.580230 -0.002369 0.174528 16 6 0 -0.715925 -0.689501 -0.873966 17 6 0 -0.717826 0.694113 -0.871670 18 1 0 -2.874252 -0.006310 1.228054 19 1 0 -0.387047 -1.341395 -1.671750 20 1 0 -0.388095 1.351977 -1.663903 21 1 0 -3.470559 -0.001778 -0.478396 22 8 0 -1.786679 1.143385 -0.097710 23 8 0 -1.782072 -1.145801 -0.101389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411721 0.000000 3 C 2.401930 1.382762 0.000000 4 C 2.920482 2.516770 1.514600 0.000000 5 C 2.519912 2.924402 2.559627 1.557479 0.000000 6 C 1.382787 2.402562 2.733344 2.559324 1.514568 7 H 1.087087 2.167611 3.377989 4.006957 3.493169 8 H 2.167458 1.087086 2.145665 3.490460 4.011045 9 H 3.385626 2.135018 1.088889 2.218860 3.540971 10 H 3.487751 2.995862 2.127793 1.098758 2.181002 11 H 3.013713 3.511147 3.288099 2.181181 1.098698 12 H 2.135391 3.386126 3.815024 3.541440 2.218446 13 H 3.848207 3.388710 2.156518 1.098202 2.203368 14 H 3.385516 3.840837 3.318045 2.203873 1.098387 15 C 3.700603 3.692856 3.931562 4.824762 4.823132 16 C 3.161691 2.832319 2.298416 2.847721 3.197901 17 C 2.835519 3.157910 3.011524 3.207335 2.845043 18 H 3.744515 3.735063 4.292102 5.372984 5.374315 19 H 3.979063 3.467169 2.517960 2.780034 3.444339 20 H 3.464649 3.974494 3.700819 3.457365 2.774674 21 H 4.762635 4.755452 4.845167 5.643398 5.640255 22 O 3.078209 3.558526 3.853835 4.381850 3.951709 23 O 3.564739 3.071131 2.929529 3.948440 4.374485 6 7 8 9 10 6 C 0.000000 7 H 2.145148 0.000000 8 H 3.378115 2.490896 0.000000 9 H 3.815217 4.269525 2.458713 0.000000 10 H 3.272786 4.528599 3.858162 2.588127 0.000000 11 H 2.129810 3.875144 4.554980 4.230264 2.279405 12 H 1.088923 2.458254 4.269254 4.891236 4.215554 13 H 3.330912 4.927242 4.290573 2.503367 1.747155 14 H 2.155147 4.288006 4.918442 4.203781 2.903980 15 C 3.944702 3.840091 3.825181 4.304516 5.824489 16 C 3.017192 3.904080 3.427762 2.699024 3.896570 17 C 2.307882 3.432475 3.896452 3.749053 4.283787 18 H 4.307021 3.615997 3.596960 4.638387 6.282237 19 H 3.704003 4.837248 4.082219 2.635084 3.763029 20 H 2.520293 4.079136 4.829340 4.484377 4.506130 21 H 4.857814 4.896969 4.882887 5.121429 6.682643 22 O 2.945321 3.235600 4.010307 4.537524 5.408203 23 O 3.862522 4.023721 3.224874 3.063077 4.898688 11 12 13 14 15 11 H 0.000000 12 H 2.583080 0.000000 13 H 2.889893 4.218873 0.000000 14 H 1.746457 2.506396 2.343426 0.000000 15 C 5.830195 4.323987 5.017216 4.995170 0.000000 16 C 4.278316 3.756484 2.816611 3.317436 2.246580 17 C 3.894205 2.710503 3.349477 2.794044 2.246813 18 H 6.294864 4.661262 5.726694 5.709641 1.093792 19 H 4.494003 4.487612 2.350550 3.413530 3.164141 20 H 3.750242 2.637609 3.451786 2.327976 3.165365 21 H 6.684169 5.140670 5.669019 5.644053 1.104082 22 O 4.906271 3.085641 4.659725 4.019607 1.420066 23 O 5.408738 4.550614 4.033582 4.630602 1.421487 16 17 18 19 20 16 C 0.000000 17 C 1.383618 0.000000 18 H 3.089273 3.090244 0.000000 19 H 1.081474 2.211976 4.046913 0.000000 20 H 2.213393 1.081268 4.048374 2.693384 0.000000 21 H 2.866609 2.866438 1.807643 3.567452 3.569266 22 O 2.260212 1.394025 2.064525 3.257408 2.110097 23 O 1.393468 2.260805 2.063665 2.109594 3.259374 21 22 23 21 H 0.000000 22 O 2.071659 0.000000 23 O 2.074105 2.289194 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 -0.820652 -0.708373 1.466673 2 6 0 -0.812902 0.703326 1.467714 3 6 0 -1.097767 1.366056 0.288023 4 6 0 -2.083812 0.783496 -0.703113 5 6 0 -2.081556 -0.773943 -0.714102 6 6 0 -1.111377 -1.367253 0.286225 7 1 0 -0.382072 -1.251108 2.300247 8 1 0 -0.366767 1.239740 2.301369 9 1 0 -0.954901 2.444478 0.240306 10 1 0 -3.087039 1.140907 -0.432815 11 1 0 -3.089053 -1.138187 -0.470357 12 1 0 -0.977037 -2.446707 0.236374 13 1 0 -1.893459 1.183507 -1.708003 14 1 0 -1.869638 -1.159765 -1.720425 15 6 0 2.588062 -0.000004 0.212343 16 6 0 0.756214 0.689830 -0.890193 17 6 0 0.756949 -0.693787 -0.889410 18 1 0 2.850716 0.002525 1.274128 19 1 0 0.451654 1.342880 -1.696639 20 1 0 0.450335 -1.350499 -1.691817 21 1 0 3.497360 -0.000606 -0.413894 22 8 0 1.802026 -1.144799 -0.084606 23 8 0 1.799343 1.144392 -0.085824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9519366 0.9974659 0.9261729 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 648.8540671572 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.010817 -0.001158 -0.004244 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=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490574943 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 0.000064643 0.000029362 -0.000291401 2 6 -0.000128937 0.000059154 0.000018798 3 6 0.000119635 -0.000008442 0.000124938 4 6 0.000058219 -0.000038446 0.000002587 5 6 -0.000037749 0.000070293 0.000013704 6 6 -0.000139295 -0.000142386 0.000156567 7 1 0.000004898 -0.000002790 0.000014835 8 1 0.000000905 0.000007826 -0.000002628 9 1 -0.000027116 -0.000008526 0.000011505 10 1 0.000002346 -0.000008467 -0.000069196 11 1 0.000005754 0.000010637 0.000030111 12 1 -0.000027910 -0.000003584 0.000058338 13 1 -0.000047406 -0.000021230 -0.000011585 14 1 0.000042165 0.000007075 -0.000015277 15 6 0.000223202 -0.000559281 -0.000937041 16 6 -0.000268606 0.000350760 0.000129503 17 6 -0.001232669 -0.000384283 0.000399680 18 1 0.000141774 0.000143325 -0.000101060 19 1 0.000101491 0.000009204 0.000070578 20 1 -0.000023240 -0.000027627 0.000001482 21 1 -0.000446679 -0.000143676 0.000209296 22 8 0.001396437 0.000173902 0.000118263 23 8 0.000218138 0.000487201 0.000068006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396437 RMS 0.000297992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001050753 RMS 0.000140717 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 0.00032 0.00181 0.00333 0.00468 Eigenvalues --- 0.01344 0.01441 0.01498 0.01600 0.02301 Eigenvalues --- 0.02382 0.02529 0.02833 0.03217 0.03506 Eigenvalues --- 0.03610 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05190 0.05473 0.07200 0.07205 0.07504 Eigenvalues --- 0.07548 0.07939 0.08524 0.09193 0.09454 Eigenvalues --- 0.09536 0.10078 0.10657 0.10967 0.11803 Eigenvalues --- 0.11867 0.12638 0.14565 0.18601 0.18981 Eigenvalues --- 0.23133 0.25512 0.25768 0.25891 0.28657 Eigenvalues --- 0.29202 0.29886 0.30412 0.31509 0.31909 Eigenvalues --- 0.31969 0.32736 0.33958 0.35264 0.35275 Eigenvalues --- 0.35972 0.36064 0.37262 0.38792 0.39083 Eigenvalues --- 0.41528 0.41593 0.43837 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56490 -0.55866 -0.17503 0.17411 0.15750 D82 R21 D11 D5 D17 1 -0.15548 0.12391 0.11830 -0.11699 -0.11273 RFO step: Lambda0=6.857546878D-07 Lambda=-2.53874634D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854841 RMS(Int)= 0.00005204 Iteration 2 RMS(Cart)= 0.00006193 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66777 -0.00008 0.00000 -0.00058 -0.00056 2.66720 R2 2.61309 -0.00025 0.00000 0.00055 0.00055 2.61364 R3 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R4 2.61304 -0.00001 0.00000 -0.00055 -0.00054 2.61250 R5 2.05430 -0.00001 0.00000 0.00003 0.00003 2.05433 R6 2.86218 0.00000 0.00000 -0.00037 -0.00037 2.86180 R7 2.05770 0.00001 0.00000 0.00004 0.00004 2.05775 R8 4.34338 0.00001 0.00000 0.01431 0.01431 4.35769 R9 2.94321 0.00001 0.00000 0.00034 0.00033 2.94354 R10 2.07635 -0.00001 0.00000 0.00003 0.00003 2.07638 R11 2.07530 0.00002 0.00000 0.00033 0.00033 2.07563 R12 2.86212 -0.00001 0.00000 0.00064 0.00064 2.86275 R13 2.07624 0.00002 0.00000 -0.00003 -0.00003 2.07621 R14 2.07565 0.00001 0.00000 -0.00019 -0.00019 2.07546 R15 2.05777 0.00000 0.00000 0.00003 0.00003 2.05780 R16 4.36127 -0.00004 0.00000 -0.02116 -0.02116 4.34010 R17 2.06697 -0.00014 0.00000 -0.00045 -0.00045 2.06652 R18 2.08641 0.00024 0.00000 0.00090 0.00090 2.08732 R19 2.68354 0.00020 0.00000 0.00112 0.00112 2.68465 R20 2.68622 -0.00049 0.00000 -0.00191 -0.00191 2.68432 R21 2.61466 -0.00037 0.00000 -0.00049 -0.00050 2.61416 R22 2.04369 -0.00003 0.00000 -0.00041 -0.00041 2.04328 R23 2.63327 -0.00052 0.00000 -0.00289 -0.00289 2.63038 R24 2.04330 -0.00002 0.00000 0.00048 0.00048 2.04378 R25 2.63433 -0.00105 0.00000 -0.00146 -0.00146 2.63287 A1 2.06947 0.00005 0.00000 -0.00116 -0.00117 2.06830 A2 2.09032 -0.00003 0.00000 0.00009 0.00010 2.09042 A3 2.09616 -0.00002 0.00000 0.00086 0.00086 2.09702 A4 2.06862 -0.00005 0.00000 0.00094 0.00093 2.06955 A5 2.09007 0.00001 0.00000 0.00005 0.00006 2.09013 A6 2.09705 0.00003 0.00000 -0.00058 -0.00057 2.09648 A7 2.10373 0.00005 0.00000 0.00366 0.00360 2.10733 A8 2.07719 -0.00001 0.00000 0.00016 0.00015 2.07734 A9 1.70132 -0.00009 0.00000 -0.00448 -0.00446 1.69686 A10 2.02381 -0.00002 0.00000 0.00025 0.00026 2.02406 A11 1.64739 0.00002 0.00000 -0.00586 -0.00586 1.64153 A12 1.73462 0.00003 0.00000 0.00077 0.00077 1.73538 A13 1.96958 -0.00007 0.00000 -0.00040 -0.00049 1.96909 A14 1.88423 0.00003 0.00000 0.00232 0.00235 1.88658 A15 1.92394 0.00001 0.00000 -0.00130 -0.00127 1.92266 A16 1.90534 0.00003 0.00000 -0.00002 0.00001 1.90535 A17 1.93641 0.00003 0.00000 0.00043 0.00045 1.93687 A18 1.83887 -0.00002 0.00000 -0.00100 -0.00101 1.83786 A19 1.96925 0.00000 0.00000 0.00005 -0.00003 1.96922 A20 1.90564 0.00001 0.00000 0.00006 0.00009 1.90573 A21 1.93692 0.00000 0.00000 -0.00039 -0.00036 1.93656 A22 1.88704 0.00000 0.00000 -0.00172 -0.00170 1.88534 A23 1.92189 0.00000 0.00000 0.00103 0.00106 1.92295 A24 1.83768 -0.00001 0.00000 0.00097 0.00095 1.83863 A25 2.10813 0.00004 0.00000 -0.00350 -0.00356 2.10457 A26 2.07772 -0.00002 0.00000 -0.00101 -0.00102 2.07670 A27 1.69674 -0.00004 0.00000 0.00416 0.00418 1.70092 A28 2.02319 -0.00002 0.00000 0.00015 0.00015 2.02334 A29 1.63866 0.00005 0.00000 0.00741 0.00741 1.64606 A30 1.73765 0.00000 0.00000 -0.00098 -0.00098 1.73667 A31 1.93140 -0.00016 0.00000 -0.00175 -0.00175 1.92965 A32 1.91535 -0.00029 0.00000 -0.00301 -0.00301 1.91233 A33 1.91240 -0.00008 0.00000 -0.00073 -0.00073 1.91167 A34 1.91434 0.00039 0.00000 0.00394 0.00394 1.91828 A35 1.91605 0.00017 0.00000 0.00221 0.00221 1.91826 A36 1.87342 -0.00003 0.00000 -0.00062 -0.00064 1.87279 A37 1.86957 0.00006 0.00000 -0.00352 -0.00354 1.86604 A38 1.54823 -0.00002 0.00000 -0.00652 -0.00650 1.54173 A39 1.78437 -0.00014 0.00000 0.00079 0.00081 1.78517 A40 2.21984 0.00003 0.00000 0.00326 0.00323 2.22307 A41 1.90232 0.00000 0.00000 -0.00006 -0.00007 1.90225 A42 2.03116 0.00002 0.00000 0.00217 0.00216 2.03332 A43 1.86677 -0.00002 0.00000 0.00390 0.00388 1.87065 A44 1.54202 0.00005 0.00000 0.00685 0.00688 1.54890 A45 1.79097 -0.00029 0.00000 -0.00432 -0.00431 1.78666 A46 2.22280 -0.00004 0.00000 -0.00409 -0.00413 2.21868 A47 1.90102 0.00024 0.00000 0.00017 0.00017 1.90119 A48 2.03143 -0.00009 0.00000 -0.00003 -0.00003 2.03140 A49 1.84925 -0.00021 0.00000 -0.00185 -0.00187 1.84738 A50 1.84815 -0.00010 0.00000 -0.00077 -0.00079 1.84736 D1 0.00107 0.00002 0.00000 0.00126 0.00125 0.00233 D2 -2.89145 0.00001 0.00000 -0.00051 -0.00052 -2.89197 D3 2.89441 0.00002 0.00000 0.00044 0.00044 2.89485 D4 0.00188 0.00002 0.00000 -0.00133 -0.00133 0.00055 D5 -0.57649 -0.00001 0.00000 -0.00833 -0.00831 -0.58480 D6 2.98562 0.00000 0.00000 0.00336 0.00336 2.98898 D7 1.14993 0.00003 0.00000 0.00226 0.00225 1.15219 D8 2.81421 -0.00001 0.00000 -0.00740 -0.00738 2.80683 D9 0.09313 0.00000 0.00000 0.00429 0.00429 0.09743 D10 -1.74255 0.00003 0.00000 0.00319 0.00318 -1.73937 D11 0.58416 -0.00002 0.00000 -0.00650 -0.00652 0.57764 D12 -2.98921 0.00003 0.00000 0.00415 0.00415 -2.98506 D13 -1.15446 0.00000 0.00000 0.00237 0.00237 -1.15208 D14 -2.80752 -0.00001 0.00000 -0.00463 -0.00464 -2.81216 D15 -0.09770 0.00003 0.00000 0.00602 0.00602 -0.09168 D16 1.73705 0.00001 0.00000 0.00424 0.00425 1.74130 D17 -0.56396 0.00003 0.00000 0.01970 0.01970 -0.54426 D18 1.54331 0.00004 0.00000 0.02101 0.02101 1.56432 D19 -2.73979 0.00004 0.00000 0.02043 0.02044 -2.71935 D20 2.99682 -0.00001 0.00000 0.00941 0.00941 3.00622 D21 -1.17910 0.00000 0.00000 0.01072 0.01072 -1.16838 D22 0.82099 0.00000 0.00000 0.01014 0.01014 0.83113 D23 1.20495 -0.00005 0.00000 0.01152 0.01151 1.21646 D24 -2.97097 -0.00004 0.00000 0.01284 0.01282 -2.95814 D25 -0.97088 -0.00004 0.00000 0.01225 0.01225 -0.95863 D26 0.99219 -0.00001 0.00000 0.00571 0.00571 0.99790 D27 -3.04423 0.00002 0.00000 0.00598 0.00598 -3.03825 D28 -1.00686 0.00003 0.00000 0.00677 0.00677 -1.00009 D29 -1.13014 -0.00005 0.00000 0.00392 0.00392 -1.12622 D30 1.11662 -0.00002 0.00000 0.00418 0.00420 1.12082 D31 -3.12920 -0.00001 0.00000 0.00497 0.00498 -3.12422 D32 3.10695 -0.00004 0.00000 0.00485 0.00484 3.11179 D33 -0.92947 0.00000 0.00000 0.00511 0.00512 -0.92435 D34 1.10789 0.00000 0.00000 0.00590 0.00591 1.11380 D35 0.01776 -0.00001 0.00000 -0.02520 -0.02520 -0.00744 D36 2.11649 -0.00001 0.00000 -0.02730 -0.02730 2.08919 D37 -2.14868 -0.00001 0.00000 -0.02631 -0.02630 -2.17498 D38 -2.07743 -0.00003 0.00000 -0.02786 -0.02785 -2.10528 D39 0.02130 -0.00002 0.00000 -0.02996 -0.02996 -0.00865 D40 2.03932 -0.00003 0.00000 -0.02897 -0.02895 2.01036 D41 2.18676 -0.00004 0.00000 -0.02688 -0.02689 2.15987 D42 -1.99769 -0.00003 0.00000 -0.02898 -0.02899 -2.02669 D43 0.02032 -0.00004 0.00000 -0.02799 -0.02799 -0.00767 D44 0.53589 0.00001 0.00000 0.02130 0.02130 0.55719 D45 -3.01374 0.00000 0.00000 0.00972 0.00973 -3.00402 D46 -1.22307 0.00001 0.00000 0.01245 0.01247 -1.21060 D47 -1.57348 0.00000 0.00000 0.02237 0.02237 -1.55111 D48 1.16007 -0.00001 0.00000 0.01079 0.01080 1.17087 D49 2.95075 0.00001 0.00000 0.01352 0.01354 2.96429 D50 2.71057 0.00000 0.00000 0.02163 0.02161 2.73218 D51 -0.83906 -0.00001 0.00000 0.01005 0.01004 -0.82902 D52 0.95161 0.00001 0.00000 0.01278 0.01278 0.96440 D53 -1.00023 -0.00005 0.00000 0.00542 0.00542 -0.99481 D54 3.03593 -0.00002 0.00000 0.00645 0.00643 3.04236 D55 0.99919 0.00009 0.00000 0.00521 0.00521 1.00440 D56 1.12413 -0.00001 0.00000 0.00392 0.00392 1.12805 D57 -1.12289 0.00003 0.00000 0.00495 0.00493 -1.11796 D58 3.12356 0.00013 0.00000 0.00372 0.00371 3.12727 D59 -3.11505 -0.00002 0.00000 0.00558 0.00559 -3.10946 D60 0.92112 0.00002 0.00000 0.00661 0.00659 0.92771 D61 -1.11562 0.00012 0.00000 0.00537 0.00537 -1.11025 D62 2.36711 -0.00001 0.00000 0.00455 0.00455 2.37167 D63 -1.79079 -0.00014 0.00000 0.00297 0.00297 -1.78782 D64 0.29007 0.00027 0.00000 0.00747 0.00746 0.29753 D65 -2.36931 0.00021 0.00000 -0.00592 -0.00592 -2.37523 D66 1.78939 0.00035 0.00000 -0.00469 -0.00470 1.78469 D67 -0.29037 -0.00020 0.00000 -0.01030 -0.01030 -0.30067 D68 0.00494 0.00002 0.00000 -0.00673 -0.00673 -0.00179 D69 1.77193 0.00004 0.00000 0.00383 0.00381 1.77574 D70 -1.91905 0.00025 0.00000 -0.00369 -0.00370 -1.92275 D71 -1.77134 -0.00003 0.00000 0.00342 0.00344 -1.76789 D72 -0.00435 0.00000 0.00000 0.01399 0.01398 0.00963 D73 2.58786 0.00021 0.00000 0.00646 0.00647 2.59433 D74 1.92326 -0.00012 0.00000 -0.00752 -0.00752 1.91574 D75 -2.59294 -0.00009 0.00000 0.00304 0.00302 -2.58992 D76 -0.00072 0.00011 0.00000 -0.00449 -0.00449 -0.00522 D77 2.15559 0.00010 0.00000 0.00557 0.00555 2.16114 D78 0.18068 0.00009 0.00000 0.00918 0.00918 0.18986 D79 -2.47493 0.00000 0.00000 -0.00093 -0.00093 -2.47586 D80 -2.15411 -0.00015 0.00000 -0.00426 -0.00424 -2.15835 D81 -0.17978 -0.00022 0.00000 -0.00182 -0.00182 -0.18160 D82 2.48005 -0.00003 0.00000 -0.00988 -0.00989 2.47016 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.043720 0.001800 NO RMS Displacement 0.008550 0.001200 NO Predicted change in Energy=-1.253129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784875 0.706286 1.528789 2 6 0 0.786387 -0.705136 1.530197 3 6 0 1.110454 -1.367233 0.360649 4 6 0 2.114877 -0.779811 -0.608620 5 6 0 2.116116 0.777843 -0.607228 6 6 0 1.105160 1.365512 0.355865 7 1 0 0.318451 1.246394 2.348818 8 1 0 0.320576 -1.244350 2.351209 9 1 0 0.972277 -2.446089 0.308641 10 1 0 3.113260 -1.141632 -0.326458 11 1 0 3.112376 1.137937 -0.315854 12 1 0 0.968151 2.444486 0.302628 13 1 0 1.939455 -1.171932 -1.619512 14 1 0 1.949072 1.171692 -1.618769 15 6 0 -2.579374 0.002645 0.172773 16 6 0 -0.718523 -0.692261 -0.870952 17 6 0 -0.715049 0.691089 -0.871631 18 1 0 -2.876276 0.004836 1.225251 19 1 0 -0.388104 -1.349797 -1.663159 20 1 0 -0.387829 1.342574 -1.670492 21 1 0 -3.469408 0.001103 -0.481360 22 8 0 -1.781319 1.146142 -0.098875 23 8 0 -1.781628 -1.142174 -0.093213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411423 0.000000 3 C 2.402089 1.382474 0.000000 4 C 2.923338 2.518928 1.514402 0.000000 5 C 2.517914 2.921642 2.559198 1.557655 0.000000 6 C 1.383080 2.401718 2.732754 2.559721 1.514905 7 H 1.087067 2.167388 3.378036 4.009874 3.491325 8 H 2.167240 1.087103 2.145072 3.492263 4.008189 9 H 3.385461 2.134870 1.088912 2.218871 3.541317 10 H 3.504014 3.008660 2.129376 1.098771 2.181172 11 H 3.001048 3.495003 3.277380 2.181392 1.098681 12 H 2.135042 3.385274 3.814816 3.541390 2.218865 13 H 3.843508 3.386462 2.155556 1.098378 2.203985 14 H 3.388079 3.845816 3.326787 2.203691 1.098288 15 C 3.694869 3.697553 3.940393 4.822738 4.822547 16 C 3.158307 2.833803 2.305990 2.846865 3.204051 17 C 2.830551 3.157931 3.014575 3.200188 2.844808 18 H 3.740079 3.743281 4.303966 5.374975 5.373965 19 H 3.973901 3.463024 2.518289 2.775221 3.451516 20 H 3.466338 3.976972 3.703166 3.449004 2.778344 21 H 4.757826 4.759929 4.853499 5.640058 5.640678 22 O 3.070524 3.560087 3.858830 4.376012 3.947666 23 O 3.554523 3.069392 2.936117 3.947113 4.375282 6 7 8 9 10 6 C 0.000000 7 H 2.145917 0.000000 8 H 3.377624 2.490746 0.000000 9 H 3.814209 4.268986 2.457839 0.000000 10 H 3.283870 4.546507 3.870340 2.586265 0.000000 11 H 2.128830 3.862416 4.536812 4.220813 2.279594 12 H 1.088941 2.458542 4.268905 4.890581 4.225812 13 H 3.322166 4.921747 4.288663 2.505331 1.746632 14 H 2.156139 4.290251 4.924427 4.213951 2.894282 15 C 3.932775 3.831379 3.835399 4.316131 5.827923 16 C 3.010869 3.898797 3.430284 2.706688 3.896277 17 C 2.296683 3.427503 3.899376 3.752599 4.279256 18 H 4.296406 3.606958 3.612217 4.653877 6.292593 19 H 3.698540 4.830671 4.077805 2.634481 3.753618 20 H 2.517075 4.082026 4.834055 4.485625 4.498370 21 H 4.846569 4.889635 4.892706 5.132389 6.682915 22 O 2.930303 3.226498 4.016880 4.544501 5.407644 23 O 3.850157 4.009876 3.225663 3.073382 4.900442 11 12 13 14 15 11 H 0.000000 12 H 2.585981 0.000000 13 H 2.900132 4.209101 0.000000 14 H 1.746999 2.504791 2.343644 0.000000 15 C 5.824402 4.308640 5.001173 5.008304 0.000000 16 C 4.281770 3.749846 2.802726 3.339104 2.243886 17 C 3.893295 2.699342 3.328147 2.808333 2.245093 18 H 6.286722 4.645723 5.715656 5.721362 1.093556 19 H 4.500824 4.483339 2.334753 3.438352 3.162501 20 H 3.758771 2.635545 3.426600 2.343711 3.161630 21 H 6.681292 5.126079 5.650416 5.658966 1.104560 22 O 4.898510 3.067000 4.640039 4.028219 1.420658 23 O 5.403680 4.536751 4.022056 4.647517 1.420478 16 17 18 19 20 16 C 0.000000 17 C 1.383355 0.000000 18 H 3.088027 3.088488 0.000000 19 H 1.081259 2.213284 4.045855 0.000000 20 H 2.211148 1.081520 4.045644 2.692381 0.000000 21 H 2.863547 2.866162 1.806748 3.565952 3.565068 22 O 2.259506 1.393254 2.062722 3.258488 2.109592 23 O 1.391938 2.259287 2.062095 2.109442 3.256449 21 22 23 21 H 0.000000 22 O 2.075344 0.000000 23 O 2.075172 2.288323 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 -0.813422 -0.702512 1.468442 2 6 0 -0.816864 0.708903 1.465369 3 6 0 -1.107749 1.366903 0.284837 4 6 0 -2.082840 0.775041 -0.711310 5 6 0 -2.082033 -0.782601 -0.705058 6 6 0 -1.098659 -1.365832 0.288799 7 1 0 -0.370262 -1.239406 2.303350 8 1 0 -0.375791 1.251328 2.297849 9 1 0 -0.969566 2.445790 0.233469 10 1 0 -3.089472 1.136309 -0.459367 11 1 0 -3.085845 -1.143212 -0.441576 12 1 0 -0.958718 -2.444770 0.242950 13 1 0 -1.878688 1.164274 -1.717915 14 1 0 -1.885184 -1.179347 -1.710085 15 6 0 2.587808 0.001726 0.208384 16 6 0 0.757094 0.690729 -0.891062 17 6 0 0.755493 -0.692620 -0.887493 18 1 0 2.854052 0.003225 1.269034 19 1 0 0.448917 1.345330 -1.694583 20 1 0 0.452461 -1.347048 -1.693458 21 1 0 3.496443 0.002511 -0.419656 22 8 0 1.799502 -1.143748 -0.082705 23 8 0 1.796583 1.144573 -0.084229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531924 0.9986452 0.9271131 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 649.0959108339 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001839 -0.000179 -0.000982 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583935 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000061435 0.000055748 -0.000099266 2 6 0.000067800 0.000010995 0.000103769 3 6 -0.000143815 -0.000075590 -0.000106779 4 6 0.000098512 0.000021546 -0.000008820 5 6 -0.000129978 0.000033985 -0.000004108 6 6 0.000140869 -0.000057587 0.000131637 7 1 -0.000041778 -0.000006447 -0.000020413 8 1 0.000010074 -0.000002585 0.000000086 9 1 0.000067179 -0.000011657 0.000044037 10 1 -0.000020553 -0.000012473 0.000004977 11 1 0.000005965 0.000001063 -0.000007852 12 1 -0.000045453 -0.000008599 -0.000026607 13 1 0.000000681 0.000009625 0.000014885 14 1 -0.000007264 0.000001711 -0.000007464 15 6 -0.000058110 0.000156334 0.000134335 16 6 0.000389802 0.000040703 0.000088212 17 6 -0.000167328 0.000054536 -0.000357679 18 1 -0.000020562 0.000015014 0.000027423 19 1 -0.000053259 0.000040305 -0.000075645 20 1 0.000068279 0.000022135 0.000049714 21 1 0.000064020 0.000008078 -0.000032150 22 8 0.000078258 -0.000162007 0.000096512 23 8 -0.000241902 -0.000134834 0.000051196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389802 RMS 0.000098043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291291 RMS 0.000039021 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 --- -0.03894 0.00020 0.00236 0.00352 0.00474 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02301 Eigenvalues --- 0.02384 0.02529 0.02835 0.03216 0.03521 Eigenvalues --- 0.03612 0.04080 0.04362 0.04650 0.05188 Eigenvalues --- 0.05191 0.05473 0.07202 0.07204 0.07504 Eigenvalues --- 0.07548 0.07942 0.08524 0.09193 0.09453 Eigenvalues --- 0.09549 0.10097 0.10658 0.10970 0.11803 Eigenvalues --- 0.11868 0.12638 0.14566 0.18601 0.18980 Eigenvalues --- 0.23136 0.25513 0.25766 0.25893 0.28658 Eigenvalues --- 0.29187 0.29886 0.30412 0.31509 0.31909 Eigenvalues --- 0.31969 0.32740 0.33960 0.35264 0.35275 Eigenvalues --- 0.35972 0.36064 0.37272 0.38792 0.39085 Eigenvalues --- 0.41530 0.41594 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 0.56564 0.55777 0.17571 -0.17366 -0.15711 D82 R21 D11 D5 D71 1 0.15514 -0.12386 -0.11884 0.11644 0.11329 RFO step: Lambda0=2.756741710D-11 Lambda=-6.19791445D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355303 RMS(Int)= 0.00001098 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66720 0.00002 0.00000 0.00009 0.00009 2.66729 R2 2.61364 -0.00007 0.00000 -0.00100 -0.00100 2.61264 R3 2.05426 0.00000 0.00000 0.00008 0.00008 2.05434 R4 2.61250 0.00006 0.00000 0.00098 0.00098 2.61347 R5 2.05433 0.00000 0.00000 -0.00009 -0.00009 2.05424 R6 2.86180 0.00004 0.00000 0.00054 0.00054 2.86235 R7 2.05775 0.00000 0.00000 0.00009 0.00009 2.05783 R8 4.35769 0.00001 0.00000 -0.01266 -0.01267 4.34502 R9 2.94354 0.00003 0.00000 -0.00002 -0.00002 2.94353 R10 2.07638 -0.00001 0.00000 -0.00019 -0.00019 2.07619 R11 2.07563 -0.00002 0.00000 0.00003 0.00003 2.07566 R12 2.86275 -0.00006 0.00000 -0.00065 -0.00065 2.86211 R13 2.07621 0.00000 0.00000 0.00018 0.00018 2.07638 R14 2.07546 0.00001 0.00000 -0.00009 -0.00009 2.07538 R15 2.05780 0.00000 0.00000 -0.00010 -0.00010 2.05770 R16 4.34010 -0.00005 0.00000 0.01258 0.01258 4.35268 R17 2.06652 0.00003 0.00000 0.00013 0.00013 2.06665 R18 2.08732 -0.00003 0.00000 -0.00019 -0.00019 2.08712 R19 2.68465 -0.00007 0.00000 -0.00016 -0.00016 2.68449 R20 2.68432 0.00010 0.00000 0.00020 0.00020 2.68451 R21 2.61416 -0.00002 0.00000 0.00006 0.00006 2.61422 R22 2.04328 0.00002 0.00000 0.00036 0.00036 2.04364 R23 2.63038 0.00029 0.00000 0.00236 0.00236 2.63274 R24 2.04378 0.00000 0.00000 -0.00035 -0.00035 2.04342 R25 2.63287 -0.00001 0.00000 -0.00099 -0.00099 2.63188 A1 2.06830 0.00003 0.00000 0.00067 0.00067 2.06897 A2 2.09042 -0.00001 0.00000 -0.00020 -0.00020 2.09022 A3 2.09702 -0.00001 0.00000 -0.00005 -0.00005 2.09697 A4 2.06955 -0.00002 0.00000 -0.00065 -0.00065 2.06890 A5 2.09013 0.00001 0.00000 0.00013 0.00013 2.09026 A6 2.09648 0.00000 0.00000 -0.00012 -0.00012 2.09635 A7 2.10733 -0.00002 0.00000 -0.00014 -0.00015 2.10718 A8 2.07734 0.00000 0.00000 -0.00077 -0.00078 2.07656 A9 1.69686 -0.00002 0.00000 0.00203 0.00204 1.69889 A10 2.02406 0.00001 0.00000 -0.00103 -0.00103 2.02303 A11 1.64153 -0.00001 0.00000 0.00082 0.00081 1.64234 A12 1.73538 0.00004 0.00000 0.00192 0.00192 1.73730 A13 1.96909 -0.00002 0.00000 -0.00019 -0.00019 1.96890 A14 1.88658 0.00000 0.00000 0.00037 0.00037 1.88695 A15 1.92266 0.00000 0.00000 -0.00061 -0.00061 1.92206 A16 1.90535 0.00002 0.00000 0.00049 0.00049 1.90584 A17 1.93687 0.00000 0.00000 -0.00012 -0.00012 1.93675 A18 1.83786 0.00000 0.00000 0.00011 0.00011 1.83797 A19 1.96922 0.00002 0.00000 0.00024 0.00024 1.96945 A20 1.90573 -0.00001 0.00000 -0.00038 -0.00038 1.90536 A21 1.93656 0.00000 0.00000 0.00005 0.00006 1.93661 A22 1.88534 -0.00001 0.00000 -0.00042 -0.00042 1.88493 A23 1.92295 0.00000 0.00000 0.00056 0.00056 1.92351 A24 1.83863 0.00000 0.00000 -0.00011 -0.00011 1.83852 A25 2.10457 0.00003 0.00000 0.00030 0.00029 2.10486 A26 2.07670 -0.00001 0.00000 0.00078 0.00077 2.07747 A27 1.70092 0.00000 0.00000 -0.00241 -0.00241 1.69852 A28 2.02334 0.00000 0.00000 0.00099 0.00099 2.02433 A29 1.64606 -0.00001 0.00000 -0.00088 -0.00088 1.64518 A30 1.73667 -0.00003 0.00000 -0.00162 -0.00162 1.73505 A31 1.92965 0.00003 0.00000 0.00044 0.00044 1.93009 A32 1.91233 0.00003 0.00000 -0.00003 -0.00003 1.91230 A33 1.91167 0.00003 0.00000 0.00077 0.00078 1.91244 A34 1.91828 -0.00005 0.00000 -0.00071 -0.00071 1.91757 A35 1.91826 -0.00001 0.00000 -0.00054 -0.00054 1.91772 A36 1.87279 -0.00003 0.00000 0.00006 0.00005 1.87284 A37 1.86604 0.00001 0.00000 0.00338 0.00338 1.86942 A38 1.54173 0.00005 0.00000 0.00443 0.00444 1.54617 A39 1.78517 0.00002 0.00000 0.00224 0.00224 1.78741 A40 2.22307 -0.00004 0.00000 -0.00295 -0.00298 2.22008 A41 1.90225 -0.00003 0.00000 -0.00120 -0.00121 1.90104 A42 2.03332 0.00004 0.00000 -0.00124 -0.00127 2.03205 A43 1.87065 0.00001 0.00000 -0.00337 -0.00337 1.86728 A44 1.54890 -0.00001 0.00000 -0.00351 -0.00349 1.54541 A45 1.78666 -0.00008 0.00000 -0.00314 -0.00314 1.78352 A46 2.21868 0.00003 0.00000 0.00322 0.00319 2.22187 A47 1.90119 -0.00001 0.00000 0.00106 0.00106 1.90225 A48 2.03140 0.00002 0.00000 0.00117 0.00114 2.03254 A49 1.84738 0.00012 0.00000 0.00028 0.00028 1.84767 A50 1.84736 -0.00004 0.00000 0.00057 0.00058 1.84794 D1 0.00233 -0.00004 0.00000 -0.00668 -0.00668 -0.00436 D2 -2.89197 -0.00002 0.00000 -0.00377 -0.00377 -2.89574 D3 2.89485 -0.00003 0.00000 -0.00487 -0.00487 2.88998 D4 0.00055 -0.00001 0.00000 -0.00195 -0.00195 -0.00140 D5 -0.58480 0.00004 0.00000 0.00384 0.00384 -0.58096 D6 2.98898 0.00000 0.00000 -0.00179 -0.00179 2.98719 D7 1.15219 0.00003 0.00000 0.00137 0.00137 1.15356 D8 2.80683 0.00003 0.00000 0.00204 0.00204 2.80887 D9 0.09743 -0.00001 0.00000 -0.00359 -0.00359 0.09384 D10 -1.73937 0.00002 0.00000 -0.00043 -0.00043 -1.73980 D11 0.57764 0.00001 0.00000 0.00337 0.00337 0.58101 D12 -2.98506 -0.00001 0.00000 -0.00211 -0.00211 -2.98717 D13 -1.15208 0.00004 0.00000 0.00117 0.00117 -1.15091 D14 -2.81216 -0.00001 0.00000 0.00047 0.00047 -2.81169 D15 -0.09168 -0.00003 0.00000 -0.00500 -0.00500 -0.09669 D16 1.74130 0.00002 0.00000 -0.00173 -0.00172 1.73957 D17 -0.54426 0.00000 0.00000 0.00275 0.00275 -0.54151 D18 1.56432 0.00001 0.00000 0.00350 0.00350 1.56782 D19 -2.71935 0.00001 0.00000 0.00351 0.00351 -2.71584 D20 3.00622 0.00002 0.00000 0.00802 0.00802 3.01424 D21 -1.16838 0.00003 0.00000 0.00877 0.00877 -1.15961 D22 0.83113 0.00003 0.00000 0.00878 0.00878 0.83991 D23 1.21646 -0.00003 0.00000 0.00563 0.00563 1.22209 D24 -2.95814 -0.00002 0.00000 0.00638 0.00638 -2.95177 D25 -0.95863 -0.00002 0.00000 0.00639 0.00639 -0.95224 D26 0.99790 0.00001 0.00000 0.00334 0.00334 1.00124 D27 -3.03825 -0.00002 0.00000 0.00252 0.00252 -3.03572 D28 -1.00009 0.00003 0.00000 0.00243 0.00243 -0.99767 D29 -1.12622 0.00003 0.00000 0.00300 0.00301 -1.12322 D30 1.12082 0.00000 0.00000 0.00218 0.00219 1.12300 D31 -3.12422 0.00005 0.00000 0.00209 0.00209 -3.12213 D32 3.11179 0.00001 0.00000 0.00356 0.00356 3.11535 D33 -0.92435 -0.00002 0.00000 0.00274 0.00274 -0.92162 D34 1.11380 0.00003 0.00000 0.00265 0.00265 1.11644 D35 -0.00744 0.00002 0.00000 -0.00500 -0.00500 -0.01244 D36 2.08919 0.00001 0.00000 -0.00563 -0.00563 2.08356 D37 -2.17498 0.00000 0.00000 -0.00595 -0.00595 -2.18094 D38 -2.10528 0.00002 0.00000 -0.00568 -0.00568 -2.11095 D39 -0.00865 0.00001 0.00000 -0.00631 -0.00631 -0.01496 D40 2.01036 0.00001 0.00000 -0.00663 -0.00663 2.00373 D41 2.15987 0.00001 0.00000 -0.00603 -0.00603 2.15384 D42 -2.02669 0.00000 0.00000 -0.00666 -0.00667 -2.03335 D43 -0.00767 0.00000 0.00000 -0.00699 -0.00699 -0.01466 D44 0.55719 -0.00002 0.00000 0.00232 0.00232 0.55951 D45 -3.00402 0.00001 0.00000 0.00774 0.00774 -2.99627 D46 -1.21060 -0.00002 0.00000 0.00565 0.00565 -1.20495 D47 -1.55111 -0.00002 0.00000 0.00293 0.00293 -1.54818 D48 1.17087 0.00002 0.00000 0.00835 0.00835 1.17922 D49 2.96429 -0.00001 0.00000 0.00625 0.00625 2.97054 D50 2.73218 -0.00001 0.00000 0.00300 0.00300 2.73518 D51 -0.82902 0.00002 0.00000 0.00842 0.00842 -0.82060 D52 0.96440 -0.00001 0.00000 0.00632 0.00632 0.97072 D53 -0.99481 0.00001 0.00000 0.00321 0.00320 -0.99161 D54 3.04236 -0.00002 0.00000 0.00183 0.00183 3.04419 D55 1.00440 -0.00003 0.00000 0.00172 0.00173 1.00613 D56 1.12805 0.00003 0.00000 0.00292 0.00292 1.13097 D57 -1.11796 0.00000 0.00000 0.00155 0.00154 -1.11642 D58 3.12727 -0.00001 0.00000 0.00144 0.00144 3.12871 D59 -3.10946 0.00003 0.00000 0.00347 0.00346 -3.10601 D60 0.92771 -0.00001 0.00000 0.00209 0.00209 0.92980 D61 -1.11025 -0.00002 0.00000 0.00198 0.00199 -1.10826 D62 2.37167 0.00005 0.00000 0.00023 0.00023 2.37189 D63 -1.78782 0.00007 0.00000 0.00030 0.00030 -1.78752 D64 0.29753 0.00001 0.00000 -0.00071 -0.00072 0.29682 D65 -2.37523 0.00002 0.00000 0.00298 0.00298 -2.37226 D66 1.78469 -0.00002 0.00000 0.00227 0.00227 1.78696 D67 -0.30067 0.00006 0.00000 0.00340 0.00340 -0.29727 D68 -0.00179 -0.00002 0.00000 -0.00382 -0.00382 -0.00561 D69 1.77574 -0.00002 0.00000 -0.00982 -0.00983 1.76590 D70 -1.92275 0.00006 0.00000 0.00091 0.00091 -1.92184 D71 -1.76789 -0.00007 0.00000 -0.01124 -0.01122 -1.77912 D72 0.00963 -0.00007 0.00000 -0.01723 -0.01723 -0.00760 D73 2.59433 0.00002 0.00000 -0.00650 -0.00649 2.58785 D74 1.91574 -0.00001 0.00000 -0.00019 -0.00019 1.91555 D75 -2.58992 -0.00001 0.00000 -0.00618 -0.00620 -2.59611 D76 -0.00522 0.00007 0.00000 0.00455 0.00455 -0.00067 D77 2.16114 -0.00008 0.00000 -0.00048 -0.00048 2.16066 D78 0.18986 -0.00008 0.00000 -0.00486 -0.00486 0.18500 D79 -2.47586 0.00000 0.00000 0.00544 0.00544 -2.47042 D80 -2.15835 -0.00002 0.00000 0.00252 0.00252 -2.15583 D81 -0.18160 -0.00006 0.00000 -0.00232 -0.00233 -0.18393 D82 2.47016 0.00003 0.00000 0.00786 0.00785 2.47801 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.014072 0.001800 NO RMS Displacement 0.003553 0.001200 NO Predicted change in Energy=-3.106980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782966 0.706901 1.528240 2 6 0 0.786569 -0.704562 1.529988 3 6 0 1.108630 -1.365926 0.358862 4 6 0 2.112870 -0.778286 -0.610912 5 6 0 2.118400 0.779338 -0.604482 6 6 0 1.106641 1.366888 0.357301 7 1 0 0.313932 1.246337 2.347276 8 1 0 0.321471 -1.244363 2.350957 9 1 0 0.973677 -2.445307 0.308287 10 1 0 3.110779 -1.144234 -0.332812 11 1 0 3.114837 1.135371 -0.308407 12 1 0 0.966752 2.445366 0.302604 13 1 0 1.933161 -1.166528 -1.622564 14 1 0 1.956322 1.176944 -1.615311 15 6 0 -2.578571 0.002903 0.174150 16 6 0 -0.716586 -0.695756 -0.868403 17 6 0 -0.716329 0.687611 -0.875882 18 1 0 -2.873837 0.009371 1.227142 19 1 0 -0.390937 -1.353982 -1.662266 20 1 0 -0.384872 1.338582 -1.673162 21 1 0 -3.469260 -0.000622 -0.478909 22 8 0 -1.780972 1.145209 -0.103330 23 8 0 -1.781667 -1.143132 -0.089670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411468 0.000000 3 C 2.402107 1.382991 0.000000 4 C 2.924106 2.519517 1.514688 0.000000 5 C 2.517366 2.920906 2.559262 1.557646 0.000000 6 C 1.382551 2.401780 2.732816 2.559629 1.514562 7 H 1.087108 2.167337 3.377759 4.010755 3.490998 8 H 2.167320 1.087057 2.145423 3.492708 4.007360 9 H 3.385420 2.134890 1.088959 2.218479 3.541451 10 H 3.508408 3.010862 2.129826 1.098672 2.181456 11 H 2.999080 3.490828 3.275149 2.181176 1.098775 12 H 2.134999 3.385407 3.814348 3.541191 2.219178 13 H 3.841908 3.386248 2.155379 1.098393 2.203905 14 H 3.388158 3.847244 3.328983 2.203689 1.098242 15 C 3.691762 3.696345 3.937419 4.820394 4.823967 16 C 3.155947 2.830517 2.299287 2.842347 3.206666 17 C 2.833383 3.159914 3.011991 3.197410 2.849169 18 H 3.734892 3.741656 4.301791 5.372718 5.373093 19 H 3.975503 3.463922 2.516705 2.775937 3.459297 20 H 3.465810 3.975786 3.697842 3.442125 2.778705 21 H 4.755067 4.758495 4.850051 5.637585 5.643231 22 O 3.070491 3.561129 3.856063 4.372582 3.948432 23 O 3.552126 3.067812 2.933366 3.946166 4.378521 6 7 8 9 10 6 C 0.000000 7 H 2.145443 0.000000 8 H 3.377838 2.490715 0.000000 9 H 3.814828 4.268603 2.457669 0.000000 10 H 3.286116 4.551929 3.872064 2.582829 0.000000 11 H 2.128290 3.861352 4.531914 4.217361 2.279739 12 H 1.088888 2.458562 4.269220 4.890682 4.229165 13 H 3.319819 4.919701 4.288645 2.506805 1.746638 14 H 2.156208 4.290030 4.926129 4.217407 2.892307 15 C 3.933801 3.825595 3.834632 4.316270 5.825945 16 C 3.013471 3.895418 3.426778 2.702317 3.890593 17 C 2.303341 3.429630 3.901544 3.751474 4.277539 18 H 4.294611 3.598146 3.611759 4.655438 6.291255 19 H 3.704663 4.830624 4.077438 2.633674 3.751461 20 H 2.519562 4.081759 4.833638 4.482144 4.492270 21 H 4.848526 4.884135 4.891286 5.131847 6.680278 22 O 2.932513 3.225573 4.019185 4.544152 5.405871 23 O 3.852572 4.004972 3.223367 3.073426 4.898484 11 12 13 14 15 11 H 0.000000 12 H 2.589149 0.000000 13 H 2.902087 4.205473 0.000000 14 H 1.746964 2.503307 2.343598 0.000000 15 C 5.824967 4.307139 4.995146 5.014559 0.000000 16 C 4.283273 3.751205 2.794915 3.348032 2.245446 17 C 3.898763 2.703941 3.318911 2.815896 2.244847 18 H 6.284108 4.641010 5.710586 5.724789 1.093625 19 H 4.507801 4.487660 2.331984 3.452161 3.162168 20 H 3.761890 2.637331 3.413417 2.347481 3.163687 21 H 6.683554 5.125606 5.643885 5.667011 1.104457 22 O 4.900112 3.066787 4.631089 4.031682 1.420571 23 O 5.405106 4.537070 4.018739 4.656490 1.420582 16 17 18 19 20 16 C 0.000000 17 C 1.383388 0.000000 18 H 3.089052 3.088294 0.000000 19 H 1.081448 2.211874 4.046258 0.000000 20 H 2.212737 1.081333 4.046420 2.692593 0.000000 21 H 2.865682 2.865289 1.806997 3.564827 3.568355 22 O 2.259957 1.392729 2.062677 3.257059 2.109706 23 O 1.393186 2.259357 2.062787 2.109893 3.258433 21 22 23 21 H 0.000000 22 O 2.074682 0.000000 23 O 2.074803 2.288381 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 -0.811989 -0.703025 1.467936 2 6 0 -0.815853 0.708437 1.465829 3 6 0 -1.104179 1.366621 0.284167 4 6 0 -2.080008 0.776182 -0.712539 5 6 0 -2.085486 -0.781420 -0.702131 6 6 0 -1.101735 -1.366188 0.289925 7 1 0 -0.366637 -1.240180 2.301561 8 1 0 -0.374654 1.250519 2.298404 9 1 0 -0.967988 2.445894 0.234628 10 1 0 -3.085561 1.142641 -0.464243 11 1 0 -3.089977 -1.136892 -0.433908 12 1 0 -0.960168 -2.444776 0.242144 13 1 0 -1.871319 1.161781 -1.719629 14 1 0 -1.894327 -1.181668 -1.706818 15 6 0 2.587017 -0.001858 0.209274 16 6 0 0.755699 0.693612 -0.888281 17 6 0 0.755866 -0.689770 -0.892089 18 1 0 2.851860 -0.005466 1.270340 19 1 0 0.452931 1.349657 -1.692933 20 1 0 0.447587 -1.342929 -1.696844 21 1 0 3.496129 0.000138 -0.417891 22 8 0 1.797905 -1.145076 -0.088007 23 8 0 1.797862 1.143293 -0.080413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530395 0.9988655 0.9273194 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 649.1046744900 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000510 -0.000146 0.000473 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490584171 A.U. after 9 cycles NFock= 9 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 -0.000032175 -0.000031765 0.000093148 2 6 0.000004019 -0.000029387 -0.000124141 3 6 0.000035749 0.000015649 0.000121442 4 6 -0.000046426 0.000008979 -0.000008701 5 6 0.000052432 0.000012371 0.000010116 6 6 -0.000027919 0.000014026 -0.000091185 7 1 0.000001141 -0.000008502 -0.000005630 8 1 0.000008633 -0.000007469 0.000011364 9 1 -0.000039309 0.000008737 -0.000017133 10 1 0.000003836 0.000007294 0.000033523 11 1 -0.000001047 0.000007457 -0.000040215 12 1 0.000036064 0.000010706 0.000025307 13 1 0.000031370 -0.000003939 -0.000001876 14 1 -0.000034671 -0.000002408 -0.000005621 15 6 0.000035490 -0.000048700 -0.000124126 16 6 -0.000324862 0.000027349 -0.000035384 17 6 0.000077204 -0.000030059 0.000124813 18 1 0.000008641 -0.000013742 -0.000012387 19 1 0.000055802 -0.000014110 0.000038979 20 1 -0.000057906 -0.000024393 -0.000036367 21 1 -0.000049346 0.000005938 0.000024120 22 8 0.000077184 0.000035386 0.000021469 23 8 0.000186096 0.000060580 -0.000001514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324862 RMS 0.000063234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191877 RMS 0.000024912 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00006 0.00342 0.00360 0.00526 Eigenvalues --- 0.01346 0.01443 0.01499 0.01602 0.02302 Eigenvalues --- 0.02387 0.02531 0.02835 0.03216 0.03530 Eigenvalues --- 0.03618 0.04080 0.04362 0.04654 0.05188 Eigenvalues --- 0.05191 0.05474 0.07199 0.07203 0.07504 Eigenvalues --- 0.07546 0.07946 0.08524 0.09194 0.09455 Eigenvalues --- 0.09560 0.10125 0.10659 0.10973 0.11803 Eigenvalues --- 0.11867 0.12640 0.14568 0.18602 0.18981 Eigenvalues --- 0.23159 0.25513 0.25799 0.25893 0.28658 Eigenvalues --- 0.29205 0.29886 0.30412 0.31510 0.31910 Eigenvalues --- 0.31974 0.32746 0.33967 0.35264 0.35275 Eigenvalues --- 0.35974 0.36065 0.37329 0.38792 0.39097 Eigenvalues --- 0.41568 0.41599 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D79 1 -0.56425 -0.55886 0.17501 -0.17443 0.15644 D82 R21 D11 D5 D17 1 -0.15611 0.12386 0.11858 -0.11676 -0.11399 RFO step: Lambda0=1.165284668D-08 Lambda=-1.17996227D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03024378 RMS(Int)= 0.00051866 Iteration 2 RMS(Cart)= 0.00065620 RMS(Int)= 0.00014541 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66729 -0.00001 0.00000 0.00024 0.00033 2.66762 R2 2.61264 0.00008 0.00000 -0.00100 -0.00095 2.61169 R3 2.05434 -0.00001 0.00000 0.00012 0.00012 2.05445 R4 2.61347 -0.00009 0.00000 0.00096 0.00100 2.61447 R5 2.05424 0.00001 0.00000 -0.00005 -0.00005 2.05419 R6 2.86235 0.00000 0.00000 0.00049 0.00048 2.86283 R7 2.05783 0.00000 0.00000 -0.00016 -0.00016 2.05768 R8 4.34502 0.00001 0.00000 -0.02025 -0.02026 4.32476 R9 2.94353 0.00000 0.00000 -0.00020 -0.00024 2.94328 R10 2.07619 0.00001 0.00000 -0.00001 -0.00001 2.07618 R11 2.07566 0.00000 0.00000 -0.00064 -0.00064 2.07503 R12 2.86211 0.00000 0.00000 -0.00051 -0.00053 2.86157 R13 2.07638 -0.00001 0.00000 0.00000 0.00000 2.07638 R14 2.07538 0.00001 0.00000 0.00063 0.00063 2.07600 R15 2.05770 0.00000 0.00000 0.00011 0.00011 2.05781 R16 4.35268 -0.00001 0.00000 0.02661 0.02660 4.37928 R17 2.06665 -0.00002 0.00000 0.00019 0.00019 2.06684 R18 2.08712 0.00003 0.00000 -0.00051 -0.00051 2.08662 R19 2.68449 0.00001 0.00000 0.00280 0.00290 2.68739 R20 2.68451 -0.00004 0.00000 -0.00239 -0.00231 2.68220 R21 2.61422 -0.00003 0.00000 0.00013 -0.00002 2.61420 R22 2.04364 0.00000 0.00000 0.00019 0.00019 2.04383 R23 2.63274 -0.00019 0.00000 0.00400 0.00395 2.63669 R24 2.04342 0.00000 0.00000 -0.00036 -0.00036 2.04307 R25 2.63188 -0.00007 0.00000 -0.00344 -0.00347 2.62841 A1 2.06897 -0.00003 0.00000 0.00228 0.00211 2.07108 A2 2.09022 0.00001 0.00000 -0.00048 -0.00039 2.08983 A3 2.09697 0.00002 0.00000 -0.00212 -0.00204 2.09493 A4 2.06890 0.00003 0.00000 -0.00206 -0.00225 2.06665 A5 2.09026 -0.00001 0.00000 0.00043 0.00052 2.09078 A6 2.09635 -0.00001 0.00000 0.00217 0.00226 2.09861 A7 2.10718 0.00001 0.00000 -0.00833 -0.00863 2.09855 A8 2.07656 -0.00001 0.00000 0.00087 0.00090 2.07746 A9 1.69889 0.00000 0.00000 0.00925 0.00932 1.70822 A10 2.02303 0.00000 0.00000 0.00170 0.00186 2.02489 A11 1.64234 0.00000 0.00000 0.01145 0.01135 1.65370 A12 1.73730 -0.00001 0.00000 -0.00722 -0.00714 1.73016 A13 1.96890 0.00002 0.00000 0.00072 -0.00009 1.96881 A14 1.88695 -0.00001 0.00000 -0.00432 -0.00409 1.88286 A15 1.92206 0.00000 0.00000 0.00275 0.00302 1.92507 A16 1.90584 0.00000 0.00000 -0.00056 -0.00030 1.90554 A17 1.93675 -0.00001 0.00000 -0.00079 -0.00058 1.93618 A18 1.83797 0.00000 0.00000 0.00215 0.00203 1.84000 A19 1.96945 -0.00003 0.00000 0.00008 -0.00072 1.96873 A20 1.90536 0.00001 0.00000 0.00003 0.00030 1.90565 A21 1.93661 0.00001 0.00000 0.00080 0.00101 1.93762 A22 1.88493 0.00002 0.00000 0.00368 0.00392 1.88884 A23 1.92351 0.00000 0.00000 -0.00255 -0.00229 1.92123 A24 1.83852 -0.00001 0.00000 -0.00207 -0.00219 1.83633 A25 2.10486 0.00000 0.00000 0.00798 0.00768 2.11254 A26 2.07747 0.00000 0.00000 -0.00008 -0.00005 2.07742 A27 1.69852 -0.00002 0.00000 -0.00720 -0.00712 1.69140 A28 2.02433 -0.00001 0.00000 -0.00201 -0.00185 2.02249 A29 1.64518 0.00001 0.00000 -0.01296 -0.01306 1.63211 A30 1.73505 0.00002 0.00000 0.00621 0.00628 1.74134 A31 1.93009 -0.00002 0.00000 0.00031 0.00031 1.93040 A32 1.91230 -0.00002 0.00000 -0.00193 -0.00195 1.91035 A33 1.91244 -0.00003 0.00000 0.00297 0.00295 1.91540 A34 1.91757 0.00003 0.00000 -0.00093 -0.00090 1.91667 A35 1.91772 0.00003 0.00000 -0.00145 -0.00143 1.91629 A36 1.87284 0.00001 0.00000 0.00105 0.00104 1.87388 A37 1.86942 -0.00001 0.00000 0.00615 0.00582 1.87523 A38 1.54617 0.00000 0.00000 0.01011 0.01024 1.55641 A39 1.78741 -0.00004 0.00000 -0.00591 -0.00570 1.78171 A40 2.22008 0.00000 0.00000 -0.00280 -0.00286 2.21722 A41 1.90104 0.00004 0.00000 -0.00027 -0.00030 1.90075 A42 2.03205 -0.00001 0.00000 -0.00336 -0.00333 2.02872 A43 1.86728 0.00002 0.00000 -0.00630 -0.00666 1.86062 A44 1.54541 0.00002 0.00000 -0.01361 -0.01345 1.53195 A45 1.78352 -0.00002 0.00000 0.01234 0.01254 1.79607 A46 2.22187 -0.00002 0.00000 0.00332 0.00321 2.22509 A47 1.90225 0.00001 0.00000 0.00096 0.00096 1.90321 A48 2.03254 0.00000 0.00000 0.00091 0.00096 2.03350 A49 1.84767 -0.00006 0.00000 0.00049 0.00036 1.84803 A50 1.84794 -0.00001 0.00000 0.00173 0.00154 1.84948 D1 -0.00436 0.00000 0.00000 0.01356 0.01355 0.00920 D2 -2.89574 0.00000 0.00000 0.01086 0.01085 -2.88489 D3 2.88998 0.00000 0.00000 0.01186 0.01186 2.90184 D4 -0.00140 0.00000 0.00000 0.00916 0.00916 0.00776 D5 -0.58096 0.00000 0.00000 0.00911 0.00924 -0.57172 D6 2.98719 0.00001 0.00000 -0.00597 -0.00595 2.98125 D7 1.15356 0.00000 0.00000 -0.00888 -0.00899 1.14456 D8 2.80887 0.00000 0.00000 0.01057 0.01069 2.81956 D9 0.09384 0.00001 0.00000 -0.00451 -0.00449 0.08935 D10 -1.73980 0.00000 0.00000 -0.00742 -0.00754 -1.74734 D11 0.58101 -0.00001 0.00000 0.00948 0.00934 0.59035 D12 -2.98717 0.00001 0.00000 -0.00535 -0.00538 -2.99255 D13 -1.15091 -0.00001 0.00000 -0.00797 -0.00785 -1.15876 D14 -2.81169 0.00000 0.00000 0.01192 0.01179 -2.79990 D15 -0.09669 0.00002 0.00000 -0.00291 -0.00293 -0.09961 D16 1.73957 0.00000 0.00000 -0.00553 -0.00540 1.73417 D17 -0.54151 0.00000 0.00000 -0.05673 -0.05671 -0.59822 D18 1.56782 0.00000 0.00000 -0.05994 -0.05993 1.50789 D19 -2.71584 -0.00001 0.00000 -0.05832 -0.05820 -2.77404 D20 3.01424 -0.00002 0.00000 -0.04223 -0.04229 2.97195 D21 -1.15961 -0.00002 0.00000 -0.04544 -0.04551 -1.20513 D22 0.83991 -0.00002 0.00000 -0.04383 -0.04378 0.79613 D23 1.22209 0.00000 0.00000 -0.04030 -0.04045 1.18164 D24 -2.95177 -0.00001 0.00000 -0.04351 -0.04367 -2.99543 D25 -0.95224 -0.00001 0.00000 -0.04190 -0.04194 -0.99418 D26 1.00124 0.00001 0.00000 -0.03333 -0.03339 0.96785 D27 -3.03572 0.00001 0.00000 -0.03121 -0.03122 -3.06695 D28 -0.99767 0.00000 0.00000 -0.03279 -0.03276 -1.03043 D29 -1.12322 0.00000 0.00000 -0.02858 -0.02849 -1.15171 D30 1.12300 0.00000 0.00000 -0.02646 -0.02633 1.09667 D31 -3.12213 -0.00001 0.00000 -0.02804 -0.02786 3.13320 D32 3.11535 0.00000 0.00000 -0.03171 -0.03172 3.08363 D33 -0.92162 0.00000 0.00000 -0.02959 -0.02956 -0.95117 D34 1.11644 -0.00001 0.00000 -0.03117 -0.03109 1.08535 D35 -0.01244 0.00000 0.00000 0.07420 0.07419 0.06176 D36 2.08356 0.00001 0.00000 0.07892 0.07888 2.16244 D37 -2.18094 0.00001 0.00000 0.07688 0.07697 -2.10396 D38 -2.11095 0.00001 0.00000 0.07958 0.07962 -2.03134 D39 -0.01496 0.00001 0.00000 0.08430 0.08430 0.06934 D40 2.00373 0.00002 0.00000 0.08227 0.08240 2.08613 D41 2.15384 0.00001 0.00000 0.07776 0.07766 2.23150 D42 -2.03335 0.00002 0.00000 0.08248 0.08235 -1.95100 D43 -0.01466 0.00002 0.00000 0.08044 0.08044 0.06578 D44 0.55951 -0.00001 0.00000 -0.05644 -0.05643 0.50307 D45 -2.99627 -0.00002 0.00000 -0.04144 -0.04137 -3.03765 D46 -1.20495 0.00001 0.00000 -0.04150 -0.04134 -1.24629 D47 -1.54818 -0.00001 0.00000 -0.05904 -0.05904 -1.60722 D48 1.17922 -0.00002 0.00000 -0.04404 -0.04398 1.13525 D49 2.97054 0.00000 0.00000 -0.04410 -0.04394 2.92660 D50 2.73518 -0.00001 0.00000 -0.05728 -0.05739 2.67779 D51 -0.82060 -0.00002 0.00000 -0.04228 -0.04233 -0.86293 D52 0.97072 0.00000 0.00000 -0.04234 -0.04230 0.92842 D53 -0.99161 0.00000 0.00000 -0.03236 -0.03230 -1.02391 D54 3.04419 0.00001 0.00000 -0.02951 -0.02953 3.01466 D55 1.00613 0.00001 0.00000 -0.02832 -0.02834 0.97779 D56 1.13097 0.00000 0.00000 -0.02796 -0.02805 1.10292 D57 -1.11642 0.00001 0.00000 -0.02510 -0.02528 -1.14170 D58 3.12871 0.00001 0.00000 -0.02391 -0.02409 3.10462 D59 -3.10601 0.00000 0.00000 -0.03188 -0.03186 -3.13787 D60 0.92980 0.00001 0.00000 -0.02903 -0.02909 0.90071 D61 -1.10826 0.00000 0.00000 -0.02784 -0.02790 -1.13616 D62 2.37189 -0.00002 0.00000 -0.00113 -0.00112 2.37077 D63 -1.78752 -0.00004 0.00000 -0.00258 -0.00257 -1.79009 D64 0.29682 0.00002 0.00000 -0.00422 -0.00418 0.29264 D65 -2.37226 -0.00001 0.00000 0.01772 0.01771 -2.35455 D66 1.78696 0.00001 0.00000 0.01635 0.01634 1.80330 D67 -0.29727 -0.00004 0.00000 0.01766 0.01761 -0.27967 D68 -0.00561 0.00001 0.00000 0.03797 0.03795 0.03233 D69 1.76590 0.00004 0.00000 0.01597 0.01584 1.78174 D70 -1.92184 0.00002 0.00000 0.02637 0.02629 -1.89555 D71 -1.77912 0.00002 0.00000 0.02058 0.02068 -1.75843 D72 -0.00760 0.00005 0.00000 -0.00142 -0.00142 -0.00902 D73 2.58785 0.00003 0.00000 0.00898 0.00903 2.59687 D74 1.91555 -0.00003 0.00000 0.03399 0.03403 1.94958 D75 -2.59611 0.00000 0.00000 0.01199 0.01192 -2.58419 D76 -0.00067 -0.00002 0.00000 0.02238 0.02237 0.02170 D77 2.16066 0.00002 0.00000 -0.02017 -0.02042 2.14023 D78 0.18500 0.00004 0.00000 -0.02423 -0.02419 0.16081 D79 -2.47042 -0.00001 0.00000 -0.01252 -0.01250 -2.48292 D80 -2.15583 -0.00001 0.00000 -0.00970 -0.00948 -2.16531 D81 -0.18393 0.00000 0.00000 -0.01068 -0.01073 -0.19466 D82 2.47801 -0.00002 0.00000 -0.00071 -0.00077 2.47723 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.134749 0.001800 NO RMS Displacement 0.030253 0.001200 NO Predicted change in Energy=-6.647553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799349 0.712674 1.530607 2 6 0 0.772958 -0.698722 1.529540 3 6 0 1.088479 -1.362102 0.357150 4 6 0 2.121198 -0.787230 -0.590513 5 6 0 2.109290 0.769885 -0.623946 6 6 0 1.127681 1.370467 0.360323 7 1 0 0.346565 1.259891 2.353698 8 1 0 0.293942 -1.230589 2.347647 9 1 0 0.936701 -2.438939 0.302064 10 1 0 3.110606 -1.133639 -0.261672 11 1 0 3.113131 1.143995 -0.379713 12 1 0 1.004420 2.451204 0.309203 13 1 0 1.986458 -1.202337 -1.598114 14 1 0 1.902053 1.140653 -1.637083 15 6 0 -2.579903 -0.019829 0.173176 16 6 0 -0.708816 -0.678079 -0.883563 17 6 0 -0.724850 0.705045 -0.862692 18 1 0 -2.869604 -0.042916 1.227581 19 1 0 -0.372973 -1.313564 -1.691716 20 1 0 -0.399117 1.378696 -1.643056 21 1 0 -3.473625 -0.007203 -0.475157 22 8 0 -1.787754 1.134807 -0.075211 23 8 0 -1.782214 -1.154043 -0.129857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411643 0.000000 3 C 2.401103 1.383519 0.000000 4 C 2.914815 2.514003 1.514942 0.000000 5 C 2.522165 2.929179 2.559291 1.557519 0.000000 6 C 1.382049 2.403007 2.732853 2.558675 1.514279 7 H 1.087170 2.167306 3.378090 4.001050 3.494806 8 H 2.167777 1.087031 2.147246 3.488297 4.015936 9 H 3.385388 2.135852 1.088875 2.219881 3.539634 10 H 3.458763 2.976943 2.127001 1.098665 2.181118 11 H 3.031328 3.537975 3.304952 2.181283 1.098774 12 H 2.134565 3.385976 3.814534 3.541770 2.217733 13 H 3.855566 3.392408 2.157533 1.098057 2.203123 14 H 3.381329 3.832187 3.301916 2.204555 1.098573 15 C 3.714636 3.679985 3.910572 4.824155 4.821575 16 C 3.168118 2.831810 2.288564 2.847239 3.178950 17 C 2.837450 3.152264 3.008202 3.225051 2.844917 18 H 3.758186 3.713424 4.261963 5.363541 5.373843 19 H 3.982882 3.473856 2.517151 2.776790 3.412114 20 H 3.457173 3.969231 3.704827 3.485838 2.775130 21 H 4.774895 4.746628 4.831282 5.650114 5.638701 22 O 3.074077 3.534728 3.833303 4.386304 3.952371 23 O 3.592525 3.080555 2.919134 3.947579 4.369145 6 7 8 9 10 6 C 0.000000 7 H 2.143808 0.000000 8 H 3.377879 2.491043 0.000000 9 H 3.814636 4.270692 2.461231 0.000000 10 H 3.254138 4.495450 3.840773 2.597589 0.000000 11 H 2.130951 3.890868 4.585299 4.247244 2.280692 12 H 1.088944 2.456005 4.267977 4.890618 4.196787 13 H 3.345489 4.936460 4.293535 2.498370 1.747715 14 H 2.154553 4.284868 4.907839 4.183979 2.919719 15 C 3.964105 3.867373 3.801742 4.270271 5.814770 16 C 3.019357 3.917833 3.428047 2.685902 3.896443 17 C 2.317417 3.435251 3.884700 3.741931 4.295661 18 H 4.327595 3.648177 3.559935 4.591892 6.258632 19 H 3.696870 4.848276 4.094888 2.637589 3.769977 20 H 2.518871 4.067457 4.818133 4.488011 4.531910 21 H 4.875246 4.919532 4.864098 5.095920 6.683303 22 O 2.957193 3.235825 3.974769 4.509618 5.401347 23 O 3.883416 4.065319 3.233312 3.038094 4.894638 11 12 13 14 15 11 H 0.000000 12 H 2.574892 0.000000 13 H 2.873877 4.236818 0.000000 14 H 1.745766 2.512234 2.344834 0.000000 15 C 5.837020 4.355671 5.038596 4.971085 0.000000 16 C 4.263930 3.761686 2.837241 3.269896 2.247433 17 C 3.893076 2.722642 3.395607 2.773095 2.244925 18 H 6.307557 4.698097 5.736737 5.689978 1.093723 19 H 4.462496 4.480443 2.363905 3.346926 3.165772 20 H 3.739921 2.632776 3.514929 2.313458 3.163921 21 H 6.687281 5.168353 5.701043 5.618324 1.104190 22 O 4.910344 3.110773 4.693203 4.006764 1.422104 23 O 5.413669 4.577762 4.044873 4.594691 1.419358 16 17 18 19 20 16 C 0.000000 17 C 1.383375 0.000000 18 H 3.086967 3.086853 0.000000 19 H 1.081547 2.210403 4.045987 0.000000 20 H 2.214287 1.081145 4.045348 2.692826 0.000000 21 H 2.874202 2.865876 1.807051 3.577798 3.568935 22 O 2.259225 1.390895 2.062692 3.257179 2.108538 23 O 1.395276 2.260813 2.063894 2.109694 3.258449 21 22 23 21 H 0.000000 22 O 2.075164 0.000000 23 O 2.072522 2.289509 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 -0.835868 -0.741185 1.451320 2 6 0 -0.801195 0.669689 1.482449 3 6 0 -1.076899 1.360810 0.316060 4 6 0 -2.083561 0.813732 -0.675095 5 6 0 -2.079755 -0.742311 -0.742777 6 6 0 -1.132176 -1.370851 0.257259 7 1 0 -0.411627 -1.309366 2.275413 8 1 0 -0.344265 1.180245 2.326360 9 1 0 -0.917209 2.437586 0.289576 10 1 0 -3.080500 1.159257 -0.368843 11 1 0 -3.092755 -1.115155 -0.537538 12 1 0 -1.013740 -2.450979 0.185882 13 1 0 -1.915705 1.250072 -1.668654 14 1 0 -1.843868 -1.091990 -1.757146 15 6 0 2.587468 -0.001002 0.213816 16 6 0 0.753391 0.692597 -0.884381 17 6 0 0.760682 -0.690727 -0.893802 18 1 0 2.844985 -0.003066 1.276789 19 1 0 0.446095 1.347929 -1.688030 20 1 0 0.454981 -1.344862 -1.698494 21 1 0 3.500472 -0.005161 -0.407184 22 8 0 1.796524 -1.144682 -0.084145 23 8 0 1.806053 1.144804 -0.088010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9519765 0.9973860 0.9262198 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 648.8859605922 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010716 0.000563 0.002851 Ang= -1.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490550771 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138432 -0.000092295 0.000219203 2 6 0.000018690 -0.000090143 -0.000399624 3 6 0.000038374 0.000059648 0.000351712 4 6 -0.000143112 0.000061072 -0.000035735 5 6 0.000143420 -0.000017399 -0.000034964 6 6 -0.000016073 0.000128766 -0.000095752 7 1 -0.000021486 -0.000014236 -0.000025190 8 1 -0.000014125 0.000000799 0.000010756 9 1 0.000011453 0.000003641 0.000046387 10 1 0.000041980 -0.000023515 -0.000028789 11 1 -0.000015431 -0.000059975 0.000041063 12 1 -0.000016698 0.000017096 0.000048393 13 1 -0.000062532 0.000061344 -0.000011484 14 1 0.000034980 0.000025714 -0.000033814 15 6 -0.000021653 0.000558334 -0.000353312 16 6 -0.001083147 0.000117669 0.000054459 17 6 0.000317480 -0.000168771 -0.000092399 18 1 0.000022702 -0.000094400 -0.000028211 19 1 -0.000023615 -0.000004582 0.000024161 20 1 0.000086763 -0.000048084 0.000001290 21 1 -0.000241799 0.000120950 0.000089150 22 8 -0.000136832 -0.000406925 0.000134862 23 8 0.001219091 -0.000134713 0.000117837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219091 RMS 0.000242583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000717474 RMS 0.000102717 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03897 0.00064 0.00346 0.00379 0.00503 Eigenvalues --- 0.01346 0.01444 0.01498 0.01602 0.02302 Eigenvalues --- 0.02392 0.02532 0.02836 0.03216 0.03532 Eigenvalues --- 0.03619 0.04080 0.04363 0.04655 0.05188 Eigenvalues --- 0.05190 0.05474 0.07197 0.07205 0.07504 Eigenvalues --- 0.07546 0.07949 0.08524 0.09194 0.09473 Eigenvalues --- 0.09567 0.10142 0.10659 0.10978 0.11803 Eigenvalues --- 0.11868 0.12648 0.14567 0.18594 0.18980 Eigenvalues --- 0.23183 0.25511 0.25836 0.25885 0.28654 Eigenvalues --- 0.29257 0.29886 0.30411 0.31509 0.31910 Eigenvalues --- 0.31986 0.32748 0.33969 0.35264 0.35275 Eigenvalues --- 0.35974 0.36065 0.37344 0.38792 0.39100 Eigenvalues --- 0.41571 0.41603 0.43837 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56526 -0.55779 -0.17486 0.17459 0.15771 D82 R21 D11 D5 D17 1 -0.15523 0.12391 0.11804 -0.11720 -0.11263 RFO step: Lambda0=4.109730461D-07 Lambda=-6.77527117D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02299847 RMS(Int)= 0.00029410 Iteration 2 RMS(Cart)= 0.00037166 RMS(Int)= 0.00008506 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66762 -0.00004 0.00000 -0.00049 -0.00041 2.66721 R2 2.61169 0.00015 0.00000 0.00133 0.00138 2.61307 R3 2.05445 -0.00002 0.00000 -0.00016 -0.00016 2.05429 R4 2.61447 -0.00031 0.00000 -0.00140 -0.00138 2.61309 R5 2.05419 0.00001 0.00000 0.00009 0.00009 2.05428 R6 2.86283 0.00002 0.00000 -0.00055 -0.00057 2.86226 R7 2.05768 -0.00001 0.00000 0.00008 0.00008 2.05775 R8 4.32476 -0.00001 0.00000 0.02212 0.02211 4.34687 R9 2.94328 -0.00005 0.00000 0.00023 0.00019 2.94347 R10 2.07618 0.00004 0.00000 0.00013 0.00013 2.07631 R11 2.07503 -0.00001 0.00000 0.00045 0.00045 2.07547 R12 2.86157 0.00007 0.00000 0.00075 0.00073 2.86230 R13 2.07638 -0.00002 0.00000 -0.00011 -0.00011 2.07627 R14 2.07600 0.00003 0.00000 -0.00041 -0.00041 2.07559 R15 2.05781 0.00002 0.00000 -0.00002 -0.00002 2.05779 R16 4.37928 -0.00005 0.00000 -0.02900 -0.02901 4.35028 R17 2.06684 -0.00003 0.00000 -0.00025 -0.00025 2.06659 R18 2.08662 0.00015 0.00000 0.00062 0.00062 2.08724 R19 2.68739 -0.00037 0.00000 -0.00322 -0.00316 2.68423 R20 2.68220 0.00037 0.00000 0.00247 0.00251 2.68471 R21 2.61420 -0.00022 0.00000 0.00010 0.00001 2.61421 R22 2.04383 -0.00002 0.00000 -0.00028 -0.00028 2.04355 R23 2.63669 -0.00072 0.00000 -0.00467 -0.00470 2.63199 R24 2.04307 0.00000 0.00000 0.00044 0.00044 2.04351 R25 2.62841 -0.00002 0.00000 0.00355 0.00354 2.63195 A1 2.07108 -0.00007 0.00000 -0.00193 -0.00202 2.06905 A2 2.08983 0.00003 0.00000 0.00039 0.00044 2.09026 A3 2.09493 0.00004 0.00000 0.00157 0.00161 2.09654 A4 2.06665 0.00009 0.00000 0.00228 0.00218 2.06883 A5 2.09078 -0.00004 0.00000 -0.00060 -0.00055 2.09024 A6 2.09861 -0.00004 0.00000 -0.00182 -0.00177 2.09684 A7 2.09855 0.00003 0.00000 0.00702 0.00683 2.10539 A8 2.07746 -0.00003 0.00000 -0.00046 -0.00044 2.07703 A9 1.70822 -0.00005 0.00000 -0.00901 -0.00898 1.69924 A10 2.02489 0.00001 0.00000 -0.00105 -0.00098 2.02391 A11 1.65370 0.00002 0.00000 -0.00882 -0.00885 1.64485 A12 1.73016 0.00000 0.00000 0.00528 0.00532 1.73548 A13 1.96881 0.00005 0.00000 0.00084 0.00040 1.96920 A14 1.88286 -0.00002 0.00000 0.00265 0.00278 1.88564 A15 1.92507 0.00001 0.00000 -0.00217 -0.00203 1.92304 A16 1.90554 -0.00003 0.00000 -0.00022 -0.00007 1.90547 A17 1.93618 -0.00003 0.00000 0.00032 0.00044 1.93661 A18 1.84000 0.00002 0.00000 -0.00149 -0.00155 1.83845 A19 1.96873 -0.00007 0.00000 0.00089 0.00044 1.96917 A20 1.90565 0.00000 0.00000 -0.00024 -0.00009 1.90557 A21 1.93762 0.00002 0.00000 -0.00102 -0.00090 1.93671 A22 1.88884 0.00005 0.00000 -0.00269 -0.00256 1.88628 A23 1.92123 0.00001 0.00000 0.00118 0.00133 1.92255 A24 1.83633 -0.00001 0.00000 0.00188 0.00181 1.83814 A25 2.11254 0.00001 0.00000 -0.00578 -0.00596 2.10657 A26 2.07742 -0.00001 0.00000 -0.00049 -0.00047 2.07695 A27 1.69140 -0.00010 0.00000 0.00671 0.00674 1.69814 A28 2.02249 0.00001 0.00000 0.00099 0.00106 2.02354 A29 1.63211 0.00002 0.00000 0.01078 0.01073 1.64285 A30 1.74134 0.00005 0.00000 -0.00453 -0.00448 1.73685 A31 1.93040 -0.00010 0.00000 -0.00056 -0.00057 1.92983 A32 1.91035 0.00001 0.00000 0.00201 0.00200 1.91235 A33 1.91540 -0.00011 0.00000 -0.00335 -0.00334 1.91205 A34 1.91667 0.00008 0.00000 0.00123 0.00125 1.91791 A35 1.91629 0.00025 0.00000 0.00178 0.00180 1.91809 A36 1.87388 -0.00013 0.00000 -0.00113 -0.00115 1.87273 A37 1.87523 -0.00004 0.00000 -0.00625 -0.00646 1.86878 A38 1.55641 0.00006 0.00000 -0.00999 -0.00990 1.54651 A39 1.78171 -0.00026 0.00000 0.00248 0.00262 1.78433 A40 2.21722 -0.00004 0.00000 0.00352 0.00347 2.22069 A41 1.90075 0.00018 0.00000 0.00108 0.00103 1.90178 A42 2.02872 -0.00003 0.00000 0.00365 0.00364 2.03236 A43 1.86062 0.00008 0.00000 0.00755 0.00734 1.86796 A44 1.53195 0.00001 0.00000 0.01282 0.01292 1.54488 A45 1.79607 -0.00012 0.00000 -0.00965 -0.00952 1.78655 A46 2.22509 0.00001 0.00000 -0.00377 -0.00386 2.22122 A47 1.90321 -0.00008 0.00000 -0.00168 -0.00169 1.90151 A48 2.03350 0.00007 0.00000 -0.00112 -0.00110 2.03241 A49 1.84803 0.00002 0.00000 -0.00017 -0.00026 1.84776 A50 1.84948 -0.00004 0.00000 -0.00181 -0.00195 1.84753 D1 0.00920 -0.00002 0.00000 -0.00803 -0.00803 0.00117 D2 -2.88489 -0.00003 0.00000 -0.00715 -0.00716 -2.89204 D3 2.90184 -0.00002 0.00000 -0.00771 -0.00771 2.89414 D4 0.00776 -0.00002 0.00000 -0.00683 -0.00683 0.00093 D5 -0.57172 0.00004 0.00000 -0.00880 -0.00873 -0.58045 D6 2.98125 0.00000 0.00000 0.00558 0.00559 2.98684 D7 1.14456 0.00001 0.00000 0.00697 0.00690 1.15146 D8 2.81956 0.00003 0.00000 -0.00895 -0.00888 2.81068 D9 0.08935 0.00000 0.00000 0.00543 0.00544 0.09479 D10 -1.74734 0.00000 0.00000 0.00682 0.00675 -1.74059 D11 0.59035 -0.00004 0.00000 -0.00856 -0.00864 0.58171 D12 -2.99255 0.00000 0.00000 0.00513 0.00512 -2.98744 D13 -1.15876 -0.00003 0.00000 0.00571 0.00578 -1.15298 D14 -2.79990 -0.00003 0.00000 -0.00926 -0.00933 -2.80923 D15 -0.09961 0.00001 0.00000 0.00443 0.00442 -0.09519 D16 1.73417 -0.00003 0.00000 0.00501 0.00508 1.73926 D17 -0.59822 0.00006 0.00000 0.04331 0.04332 -0.55490 D18 1.50789 0.00004 0.00000 0.04537 0.04538 1.55327 D19 -2.77404 0.00006 0.00000 0.04393 0.04401 -2.73003 D20 2.97195 0.00003 0.00000 0.02995 0.02991 3.00186 D21 -1.20513 0.00001 0.00000 0.03201 0.03197 -1.17316 D22 0.79613 0.00003 0.00000 0.03057 0.03060 0.82673 D23 1.18164 0.00002 0.00000 0.02877 0.02867 1.21031 D24 -2.99543 0.00000 0.00000 0.03082 0.03073 -2.96471 D25 -0.99418 0.00002 0.00000 0.02939 0.02936 -0.96482 D26 0.96785 0.00008 0.00000 0.02636 0.02629 0.99415 D27 -3.06695 0.00005 0.00000 0.02477 0.02476 -3.04219 D28 -1.03043 0.00001 0.00000 0.02642 0.02644 -1.00399 D29 -1.15171 0.00005 0.00000 0.02267 0.02268 -1.12903 D30 1.09667 0.00002 0.00000 0.02108 0.02115 1.11782 D31 3.13320 -0.00002 0.00000 0.02273 0.02282 -3.12716 D32 3.08363 0.00003 0.00000 0.02479 0.02475 3.10838 D33 -0.95117 0.00000 0.00000 0.02320 0.02322 -0.92795 D34 1.08535 -0.00004 0.00000 0.02485 0.02489 1.11024 D35 0.06176 -0.00005 0.00000 -0.05607 -0.05607 0.00568 D36 2.16244 -0.00004 0.00000 -0.05907 -0.05909 2.10335 D37 -2.10396 -0.00003 0.00000 -0.05751 -0.05745 -2.16142 D38 -2.03134 -0.00004 0.00000 -0.05981 -0.05979 -2.09113 D39 0.06934 -0.00002 0.00000 -0.06280 -0.06280 0.00654 D40 2.08613 -0.00002 0.00000 -0.06125 -0.06117 2.02496 D41 2.23150 -0.00003 0.00000 -0.05806 -0.05812 2.17338 D42 -1.95100 -0.00001 0.00000 -0.06105 -0.06113 -2.01213 D43 0.06578 -0.00001 0.00000 -0.05950 -0.05950 0.00628 D44 0.50307 -0.00002 0.00000 0.04321 0.04321 0.54628 D45 -3.03765 0.00001 0.00000 0.02899 0.02902 -3.00862 D46 -1.24629 0.00008 0.00000 0.02957 0.02967 -1.21663 D47 -1.60722 -0.00001 0.00000 0.04480 0.04480 -1.56242 D48 1.13525 0.00002 0.00000 0.03058 0.03061 1.16586 D49 2.92660 0.00009 0.00000 0.03116 0.03126 2.95785 D50 2.67779 -0.00004 0.00000 0.04343 0.04336 2.72114 D51 -0.86293 -0.00001 0.00000 0.02920 0.02917 -0.83376 D52 0.92842 0.00006 0.00000 0.02979 0.02982 0.95824 D53 -1.02391 0.00005 0.00000 0.02515 0.02522 -0.99869 D54 3.01466 0.00002 0.00000 0.02323 0.02319 3.03786 D55 0.97779 -0.00005 0.00000 0.02203 0.02202 0.99981 D56 1.10292 0.00005 0.00000 0.02221 0.02221 1.12512 D57 -1.14170 0.00002 0.00000 0.02029 0.02018 -1.12151 D58 3.10462 -0.00006 0.00000 0.01909 0.01901 3.12363 D59 -3.13787 0.00007 0.00000 0.02493 0.02498 -3.11288 D60 0.90071 0.00004 0.00000 0.02301 0.02296 0.92366 D61 -1.13616 -0.00003 0.00000 0.02182 0.02178 -1.11438 D62 2.37077 -0.00013 0.00000 0.00221 0.00221 2.37297 D63 -1.79009 -0.00019 0.00000 0.00358 0.00359 -1.78650 D64 0.29264 0.00007 0.00000 0.00575 0.00577 0.29841 D65 -2.35455 -0.00004 0.00000 -0.01821 -0.01821 -2.37276 D66 1.80330 -0.00001 0.00000 -0.01650 -0.01651 1.78679 D67 -0.27967 -0.00017 0.00000 -0.01831 -0.01834 -0.29800 D68 0.03233 -0.00003 0.00000 -0.02966 -0.02968 0.00265 D69 1.78174 0.00006 0.00000 -0.00792 -0.00801 1.77373 D70 -1.89555 0.00010 0.00000 -0.02145 -0.02149 -1.91704 D71 -1.75843 -0.00006 0.00000 -0.01268 -0.01262 -1.77105 D72 -0.00902 0.00004 0.00000 0.00907 0.00905 0.00003 D73 2.59687 0.00008 0.00000 -0.00447 -0.00443 2.59244 D74 1.94958 -0.00027 0.00000 -0.02929 -0.02928 1.92031 D75 -2.58419 -0.00018 0.00000 -0.00755 -0.00761 -2.59180 D76 0.02170 -0.00014 0.00000 -0.02108 -0.02109 0.00061 D77 2.14023 0.00008 0.00000 0.01839 0.01823 2.15846 D78 0.16081 0.00018 0.00000 0.02385 0.02387 0.18468 D79 -2.48292 0.00000 0.00000 0.00918 0.00918 -2.47374 D80 -2.16531 -0.00001 0.00000 0.00568 0.00582 -2.15949 D81 -0.19466 -0.00001 0.00000 0.00900 0.00896 -0.18569 D82 2.47723 0.00001 0.00000 -0.00376 -0.00381 2.47342 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.099437 0.001800 NO RMS Displacement 0.022982 0.001200 NO Predicted change in Energy=-3.612734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786289 0.707107 1.528742 2 6 0 0.783517 -0.704314 1.529542 3 6 0 1.105637 -1.366164 0.358942 4 6 0 2.116035 -0.780656 -0.605639 5 6 0 2.115178 0.776956 -0.609929 6 6 0 1.109595 1.366633 0.357174 7 1 0 0.320966 1.248135 2.348815 8 1 0 0.315309 -1.242551 2.349801 9 1 0 0.966380 -2.444881 0.306816 10 1 0 3.112559 -1.140201 -0.314292 11 1 0 3.113135 1.139270 -0.327105 12 1 0 0.973886 2.445773 0.304113 13 1 0 1.948496 -1.176405 -1.616363 14 1 0 1.940850 1.167075 -1.621760 15 6 0 -2.578714 -0.000580 0.173746 16 6 0 -0.716228 -0.690807 -0.872284 17 6 0 -0.716831 0.692574 -0.871373 18 1 0 -2.874659 -0.001827 1.226530 19 1 0 -0.387313 -1.344497 -1.668482 20 1 0 -0.388650 1.348044 -1.666382 21 1 0 -3.469194 -0.000026 -0.479714 22 8 0 -1.781434 1.143863 -0.094992 23 8 0 -1.780832 -1.144396 -0.097208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411424 0.000000 3 C 2.401846 1.382790 0.000000 4 C 2.921857 2.518021 1.514642 0.000000 5 C 2.518876 2.923152 2.559462 1.557618 0.000000 6 C 1.382777 2.401998 2.732800 2.559449 1.514663 7 H 1.087086 2.167307 3.377848 4.008374 3.492187 8 H 2.167286 1.087080 2.145557 3.491502 4.009730 9 H 3.385345 2.134963 1.088917 2.218992 3.541241 10 H 3.495833 3.002358 2.128859 1.098734 2.181206 11 H 3.007515 3.503293 3.282972 2.181262 1.098716 12 H 2.134916 3.385404 3.814607 3.541468 2.218777 13 H 3.845781 3.387737 2.155980 1.098294 2.203704 14 H 3.386775 3.843465 3.322358 2.203825 1.098356 15 C 3.695955 3.692970 3.933645 4.822513 4.821964 16 C 3.158583 2.831640 2.300265 2.846206 3.200003 17 C 2.831984 3.157014 3.012220 3.204084 2.845303 18 H 3.741184 3.737320 4.296147 5.373123 5.373785 19 H 3.976011 3.465261 2.517900 2.777463 3.447254 20 H 3.464116 3.974932 3.701588 3.453981 2.776940 21 H 4.758473 4.755911 4.847552 5.640924 5.639670 22 O 3.069278 3.554412 3.852463 4.376620 3.947578 23 O 3.558354 3.068530 2.930692 3.946692 4.374171 6 7 8 9 10 6 C 0.000000 7 H 2.145369 0.000000 8 H 3.377764 2.490692 0.000000 9 H 3.814536 4.269037 2.458307 0.000000 10 H 3.278254 4.537540 3.864256 2.587286 0.000000 11 H 2.129344 3.868928 4.546067 4.225701 2.279507 12 H 1.088933 2.457935 4.268758 4.890660 4.220847 13 H 3.326507 4.924417 4.289771 2.504437 1.746924 14 H 2.155688 4.289063 4.921583 4.208946 2.899292 15 C 3.937835 3.833844 3.827934 4.308133 5.824733 16 C 3.013014 3.900095 3.427875 2.701522 3.895244 17 C 2.302067 3.428597 3.896920 3.750327 4.281779 18 H 4.301481 3.610255 3.602365 4.644132 6.286240 19 H 3.700573 4.833433 4.080523 2.635362 3.758281 20 H 2.517909 4.078645 4.830783 4.485075 4.503107 21 H 4.851128 4.891195 4.885948 5.125452 6.681829 22 O 2.934643 3.225392 4.008531 4.537732 5.405202 23 O 3.855683 4.015567 3.223553 3.066214 4.898206 11 12 13 14 15 11 H 0.000000 12 H 2.584912 0.000000 13 H 2.894982 4.214056 0.000000 14 H 1.746756 2.505809 2.343499 0.000000 15 C 5.826428 4.315392 5.008262 5.001372 0.000000 16 C 4.279068 3.752137 2.808953 3.327688 2.244871 17 C 3.894150 2.704440 3.339471 2.802053 2.244849 18 H 6.290434 4.653268 5.720534 5.715612 1.093591 19 H 4.496835 4.484433 2.342430 3.424984 3.162619 20 H 3.754963 2.635217 3.440581 2.336945 3.162473 21 H 6.681942 5.131986 5.659259 5.651104 1.104520 22 O 4.900072 3.073442 4.648720 4.023302 1.420431 23 O 5.405450 4.542999 4.027002 4.638758 1.420685 16 17 18 19 20 16 C 0.000000 17 C 1.383382 0.000000 18 H 3.088453 3.088627 0.000000 19 H 1.081400 2.212154 4.046079 0.000000 20 H 2.212422 1.081380 4.046151 2.692542 0.000000 21 H 2.865329 2.865065 1.806861 3.566338 3.565841 22 O 2.259394 1.392770 2.062564 3.257511 2.109693 23 O 1.392791 2.259621 2.062572 2.109701 3.257719 21 22 23 21 H 0.000000 22 O 2.074856 0.000000 23 O 2.075201 2.288260 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 -0.815437 -0.707922 1.465997 2 6 0 -0.812569 0.703498 1.467706 3 6 0 -1.100834 1.366066 0.288717 4 6 0 -2.083125 0.781226 -0.704867 5 6 0 -2.082279 -0.776383 -0.710046 6 6 0 -1.104974 -1.366729 0.285229 7 1 0 -0.373937 -1.249477 2.298794 8 1 0 -0.368098 1.241207 2.301407 9 1 0 -0.960043 2.444799 0.241251 10 1 0 -3.087585 1.140703 -0.442087 11 1 0 -3.087987 -1.138760 -0.456251 12 1 0 -0.967888 -2.445851 0.235458 13 1 0 -1.886555 1.177550 -1.710122 14 1 0 -1.878958 -1.165927 -1.716675 15 6 0 2.587202 0.000213 0.208749 16 6 0 0.755627 0.691243 -0.890004 17 6 0 0.756085 -0.692139 -0.889889 18 1 0 2.852748 0.000814 1.269609 19 1 0 0.449801 1.345432 -1.694947 20 1 0 0.450847 -1.347109 -1.694393 21 1 0 3.496106 -0.000050 -0.418833 22 8 0 1.797882 -1.143991 -0.083479 23 8 0 1.797540 1.144269 -0.084366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531963 0.9989058 0.9273387 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 649.1212320898 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009557 -0.000550 -0.002672 Ang= 1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586143 A.U. after 11 cycles NFock= 11 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 -0.000001155 0.000017023 -0.000014555 2 6 -0.000001425 -0.000013806 0.000010038 3 6 -0.000003310 0.000004152 -0.000002827 4 6 0.000007295 -0.000015920 0.000009127 5 6 -0.000021665 0.000026007 -0.000000270 6 6 0.000004344 -0.000013849 0.000011364 7 1 -0.000006672 -0.000001945 -0.000004174 8 1 0.000001445 -0.000001218 -0.000000088 9 1 0.000014942 -0.000002193 0.000005717 10 1 -0.000004871 -0.000012501 -0.000014916 11 1 -0.000004911 0.000007817 0.000002975 12 1 -0.000004455 -0.000001078 -0.000001916 13 1 -0.000010460 -0.000001056 0.000001436 14 1 0.000008914 0.000006231 0.000003982 15 6 0.000002393 -0.000104840 -0.000008596 16 6 0.000058246 0.000006360 -0.000019131 17 6 -0.000063287 -0.000012133 -0.000030895 18 1 -0.000002520 0.000014972 0.000007965 19 1 -0.000002344 0.000002572 -0.000007750 20 1 -0.000001000 -0.000011862 -0.000008812 21 1 0.000014307 -0.000018961 -0.000005150 22 8 0.000101098 0.000073467 0.000039026 23 8 -0.000084909 0.000052762 0.000027449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104840 RMS 0.000027675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068483 RMS 0.000011973 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00062 0.00325 0.00352 0.00508 Eigenvalues --- 0.01346 0.01444 0.01497 0.01602 0.02302 Eigenvalues --- 0.02406 0.02533 0.02832 0.03215 0.03529 Eigenvalues --- 0.03622 0.04080 0.04363 0.04650 0.05185 Eigenvalues --- 0.05190 0.05474 0.07154 0.07204 0.07504 Eigenvalues --- 0.07529 0.07950 0.08524 0.09185 0.09481 Eigenvalues --- 0.09577 0.10144 0.10659 0.10986 0.11803 Eigenvalues --- 0.11868 0.12653 0.14570 0.18603 0.18975 Eigenvalues --- 0.23162 0.25513 0.25814 0.25894 0.28659 Eigenvalues --- 0.29234 0.29886 0.30412 0.31510 0.31910 Eigenvalues --- 0.31969 0.32750 0.33971 0.35264 0.35275 Eigenvalues --- 0.35974 0.36065 0.37348 0.38792 0.39101 Eigenvalues --- 0.41573 0.41599 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56422 -0.55889 -0.17526 0.17420 0.15736 D82 R21 D11 D5 D17 1 -0.15579 0.12379 0.11833 -0.11674 -0.11269 RFO step: Lambda0=4.854552316D-10 Lambda=-9.60791252D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00272815 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66721 0.00001 0.00000 0.00004 0.00004 2.66725 R2 2.61307 -0.00001 0.00000 -0.00002 -0.00002 2.61305 R3 2.05429 0.00000 0.00000 -0.00002 -0.00002 2.05428 R4 2.61309 0.00000 0.00000 -0.00004 -0.00004 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86226 -0.00001 0.00000 -0.00002 -0.00002 2.86224 R7 2.05775 0.00000 0.00000 0.00002 0.00002 2.05778 R8 4.34687 0.00000 0.00000 0.00144 0.00144 4.34831 R9 2.94347 0.00003 0.00000 0.00011 0.00011 2.94358 R10 2.07631 0.00000 0.00000 -0.00003 -0.00003 2.07628 R11 2.07547 0.00000 0.00000 0.00006 0.00006 2.07554 R12 2.86230 -0.00002 0.00000 -0.00009 -0.00009 2.86221 R13 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R14 2.07559 0.00000 0.00000 -0.00008 -0.00008 2.07551 R15 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R16 4.35028 -0.00001 0.00000 -0.00184 -0.00184 4.34843 R17 2.06659 0.00001 0.00000 -0.00002 -0.00002 2.06657 R18 2.08724 -0.00001 0.00000 -0.00001 -0.00001 2.08723 R19 2.68423 0.00007 0.00000 0.00044 0.00044 2.68467 R20 2.68471 -0.00007 0.00000 -0.00051 -0.00051 2.68420 R21 2.61421 -0.00001 0.00000 0.00000 0.00000 2.61421 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R23 2.63199 0.00004 0.00000 0.00020 0.00020 2.63219 R24 2.04351 0.00000 0.00000 0.00004 0.00004 2.04356 R25 2.63195 -0.00003 0.00000 0.00015 0.00015 2.63210 A1 2.06905 0.00000 0.00000 -0.00014 -0.00014 2.06891 A2 2.09026 0.00000 0.00000 -0.00003 -0.00003 2.09023 A3 2.09654 0.00000 0.00000 0.00016 0.00016 2.09670 A4 2.06883 0.00000 0.00000 0.00012 0.00011 2.06894 A5 2.09024 0.00000 0.00000 0.00002 0.00002 2.09026 A6 2.09684 0.00000 0.00000 -0.00019 -0.00019 2.09665 A7 2.10539 0.00000 0.00000 0.00080 0.00080 2.10619 A8 2.07703 0.00000 0.00000 -0.00007 -0.00007 2.07696 A9 1.69924 -0.00001 0.00000 -0.00072 -0.00072 1.69852 A10 2.02391 0.00000 0.00000 -0.00029 -0.00029 2.02363 A11 1.64485 0.00000 0.00000 -0.00113 -0.00113 1.64371 A12 1.73548 0.00001 0.00000 0.00082 0.00082 1.73630 A13 1.96920 -0.00001 0.00000 -0.00003 -0.00004 1.96917 A14 1.88564 0.00000 0.00000 0.00041 0.00041 1.88605 A15 1.92304 0.00000 0.00000 -0.00038 -0.00038 1.92267 A16 1.90547 0.00001 0.00000 0.00019 0.00020 1.90567 A17 1.93661 0.00000 0.00000 0.00006 0.00006 1.93668 A18 1.83845 0.00000 0.00000 -0.00025 -0.00025 1.83820 A19 1.96917 0.00000 0.00000 0.00001 0.00000 1.96917 A20 1.90557 0.00001 0.00000 0.00006 0.00006 1.90563 A21 1.93671 0.00000 0.00000 -0.00004 -0.00004 1.93668 A22 1.88628 0.00000 0.00000 -0.00040 -0.00039 1.88589 A23 1.92255 0.00000 0.00000 0.00025 0.00025 1.92280 A24 1.83814 0.00000 0.00000 0.00011 0.00011 1.83825 A25 2.10657 0.00001 0.00000 -0.00061 -0.00061 2.10596 A26 2.07695 0.00000 0.00000 0.00002 0.00002 2.07696 A27 1.69814 0.00000 0.00000 0.00040 0.00040 1.69854 A28 2.02354 0.00000 0.00000 0.00017 0.00017 2.02372 A29 1.64285 0.00000 0.00000 0.00126 0.00126 1.64410 A30 1.73685 0.00000 0.00000 -0.00066 -0.00066 1.73619 A31 1.92983 0.00001 0.00000 0.00021 0.00021 1.93004 A32 1.91235 -0.00001 0.00000 -0.00026 -0.00026 1.91209 A33 1.91205 0.00001 0.00000 0.00029 0.00029 1.91234 A34 1.91791 0.00001 0.00000 0.00001 0.00001 1.91793 A35 1.91809 -0.00002 0.00000 -0.00018 -0.00018 1.91791 A36 1.87273 0.00001 0.00000 -0.00008 -0.00008 1.87265 A37 1.86878 0.00000 0.00000 -0.00039 -0.00039 1.86839 A38 1.54651 0.00001 0.00000 -0.00063 -0.00062 1.54588 A39 1.78433 -0.00001 0.00000 0.00080 0.00080 1.78513 A40 2.22069 0.00000 0.00000 0.00026 0.00026 2.22095 A41 1.90178 -0.00001 0.00000 -0.00026 -0.00026 1.90151 A42 2.03236 0.00001 0.00000 0.00020 0.00020 2.03257 A43 1.86796 0.00000 0.00000 0.00041 0.00041 1.86837 A44 1.54488 0.00001 0.00000 0.00132 0.00132 1.54620 A45 1.78655 -0.00004 0.00000 -0.00184 -0.00184 1.78471 A46 2.22122 -0.00001 0.00000 -0.00042 -0.00042 2.22080 A47 1.90151 0.00002 0.00000 0.00014 0.00014 1.90166 A48 2.03241 0.00000 0.00000 0.00020 0.00020 2.03260 A49 1.84776 -0.00002 0.00000 -0.00050 -0.00050 1.84726 A50 1.84753 0.00000 0.00000 -0.00009 -0.00009 1.84744 D1 0.00117 0.00000 0.00000 -0.00140 -0.00140 -0.00023 D2 -2.89204 0.00000 0.00000 -0.00112 -0.00112 -2.89316 D3 2.89414 0.00000 0.00000 -0.00142 -0.00142 2.89271 D4 0.00093 0.00000 0.00000 -0.00114 -0.00114 -0.00021 D5 -0.58045 0.00000 0.00000 -0.00065 -0.00065 -0.58110 D6 2.98684 0.00000 0.00000 0.00042 0.00042 2.98726 D7 1.15146 0.00001 0.00000 0.00095 0.00095 1.15242 D8 2.81068 0.00000 0.00000 -0.00059 -0.00059 2.81009 D9 0.09479 0.00000 0.00000 0.00048 0.00048 0.09526 D10 -1.74059 0.00001 0.00000 0.00101 0.00101 -1.73958 D11 0.58171 0.00000 0.00000 -0.00085 -0.00086 0.58086 D12 -2.98744 0.00000 0.00000 0.00025 0.00025 -2.98719 D13 -1.15298 0.00000 0.00000 0.00075 0.00075 -1.15223 D14 -2.80923 0.00000 0.00000 -0.00111 -0.00111 -2.81034 D15 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D16 1.73926 0.00000 0.00000 0.00050 0.00050 1.73976 D17 -0.55490 0.00000 0.00000 0.00525 0.00525 -0.54965 D18 1.55327 0.00001 0.00000 0.00575 0.00575 1.55902 D19 -2.73003 0.00000 0.00000 0.00548 0.00548 -2.72455 D20 3.00186 0.00000 0.00000 0.00414 0.00414 3.00600 D21 -1.17316 0.00001 0.00000 0.00464 0.00464 -1.16852 D22 0.82673 0.00000 0.00000 0.00437 0.00437 0.83110 D23 1.21031 0.00000 0.00000 0.00385 0.00385 1.21417 D24 -2.96471 0.00000 0.00000 0.00436 0.00435 -2.96035 D25 -0.96482 0.00000 0.00000 0.00409 0.00409 -0.96074 D26 0.99415 0.00000 0.00000 0.00263 0.00263 0.99677 D27 -3.04219 0.00000 0.00000 0.00259 0.00259 -3.03959 D28 -1.00399 0.00001 0.00000 0.00272 0.00272 -1.00127 D29 -1.12903 0.00000 0.00000 0.00215 0.00215 -1.12688 D30 1.11782 0.00000 0.00000 0.00211 0.00212 1.11994 D31 -3.12716 0.00001 0.00000 0.00224 0.00225 -3.12492 D32 3.10838 0.00000 0.00000 0.00256 0.00257 3.11094 D33 -0.92795 0.00000 0.00000 0.00253 0.00253 -0.92542 D34 1.11024 0.00001 0.00000 0.00266 0.00266 1.11290 D35 0.00568 0.00000 0.00000 -0.00679 -0.00679 -0.00111 D36 2.10335 0.00000 0.00000 -0.00725 -0.00725 2.09611 D37 -2.16142 0.00000 0.00000 -0.00710 -0.00709 -2.16851 D38 -2.09113 0.00000 0.00000 -0.00742 -0.00742 -2.09855 D39 0.00654 0.00000 0.00000 -0.00787 -0.00787 -0.00133 D40 2.02496 0.00000 0.00000 -0.00772 -0.00772 2.01723 D41 2.17338 -0.00001 0.00000 -0.00727 -0.00727 2.16612 D42 -2.01213 -0.00001 0.00000 -0.00772 -0.00772 -2.01985 D43 0.00628 -0.00001 0.00000 -0.00757 -0.00757 -0.00129 D44 0.54628 0.00000 0.00000 0.00505 0.00505 0.55133 D45 -3.00862 0.00000 0.00000 0.00398 0.00398 -3.00464 D46 -1.21663 0.00000 0.00000 0.00392 0.00392 -1.21271 D47 -1.56242 -0.00001 0.00000 0.00524 0.00524 -1.55718 D48 1.16586 0.00000 0.00000 0.00417 0.00417 1.17003 D49 2.95785 0.00000 0.00000 0.00411 0.00411 2.96196 D50 2.72114 0.00000 0.00000 0.00519 0.00519 2.72634 D51 -0.83376 0.00001 0.00000 0.00413 0.00413 -0.82963 D52 0.95824 0.00000 0.00000 0.00406 0.00406 0.96230 D53 -0.99869 0.00000 0.00000 0.00246 0.00246 -0.99623 D54 3.03786 0.00000 0.00000 0.00233 0.00233 3.04019 D55 0.99981 0.00000 0.00000 0.00197 0.00197 1.00179 D56 1.12512 0.00000 0.00000 0.00215 0.00215 1.12727 D57 -1.12151 0.00001 0.00000 0.00202 0.00202 -1.11949 D58 3.12363 0.00001 0.00000 0.00166 0.00166 3.12529 D59 -3.11288 0.00000 0.00000 0.00250 0.00250 -3.11038 D60 0.92366 0.00000 0.00000 0.00237 0.00237 0.92604 D61 -1.11438 0.00001 0.00000 0.00201 0.00201 -1.11237 D62 2.37297 0.00002 0.00000 0.00218 0.00218 2.37515 D63 -1.78650 0.00002 0.00000 0.00228 0.00228 -1.78422 D64 0.29841 0.00001 0.00000 0.00202 0.00202 0.30043 D65 -2.37276 0.00001 0.00000 -0.00219 -0.00219 -2.37495 D66 1.78679 0.00001 0.00000 -0.00252 -0.00252 1.78427 D67 -0.29800 0.00000 0.00000 -0.00238 -0.00238 -0.30039 D68 0.00265 0.00000 0.00000 -0.00298 -0.00298 -0.00032 D69 1.77373 0.00001 0.00000 -0.00106 -0.00106 1.77267 D70 -1.91704 0.00003 0.00000 -0.00112 -0.00112 -1.91816 D71 -1.77105 -0.00002 0.00000 -0.00193 -0.00193 -1.77298 D72 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D73 2.59244 0.00002 0.00000 -0.00008 -0.00008 2.59236 D74 1.92031 -0.00001 0.00000 -0.00236 -0.00236 1.91794 D75 -2.59180 0.00000 0.00000 -0.00045 -0.00045 -2.59225 D76 0.00061 0.00002 0.00000 -0.00051 -0.00051 0.00010 D77 2.15846 -0.00001 0.00000 0.00163 0.00163 2.16009 D78 0.18468 -0.00001 0.00000 0.00179 0.00179 0.18648 D79 -2.47374 0.00000 0.00000 0.00138 0.00138 -2.47236 D80 -2.15949 -0.00001 0.00000 -0.00057 -0.00056 -2.16005 D81 -0.18569 -0.00001 0.00000 -0.00091 -0.00091 -0.18660 D82 2.47342 0.00000 0.00000 -0.00118 -0.00118 2.47225 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012946 0.001800 NO RMS Displacement 0.002728 0.001200 NO Predicted change in Energy=-4.801626D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785021 0.706787 1.528486 2 6 0 0.784858 -0.704659 1.529716 3 6 0 1.107417 -1.366398 0.359197 4 6 0 2.115145 -0.779877 -0.607540 5 6 0 2.116087 0.777799 -0.608216 6 6 0 1.108010 1.366378 0.356880 7 1 0 0.318057 1.247169 2.348041 8 1 0 0.317949 -1.243530 2.350298 9 1 0 0.969841 -2.445368 0.307601 10 1 0 3.112356 -1.141447 -0.321142 11 1 0 3.113372 1.138372 -0.320797 12 1 0 0.970771 2.445293 0.303360 13 1 0 1.943152 -1.173161 -1.618513 14 1 0 1.945873 1.170408 -1.619739 15 6 0 -2.578643 0.001041 0.173761 16 6 0 -0.716760 -0.692399 -0.870772 17 6 0 -0.716290 0.690983 -0.872264 18 1 0 -2.876150 0.002396 1.226097 19 1 0 -0.388891 -1.347952 -1.665869 20 1 0 -0.387948 1.344466 -1.668872 21 1 0 -3.468009 0.000663 -0.481208 22 8 0 -1.780148 1.144660 -0.096115 23 8 0 -1.781098 -1.143500 -0.093691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411446 0.000000 3 C 2.401931 1.382772 0.000000 4 C 2.922671 2.518568 1.514630 0.000000 5 C 2.518388 2.922432 2.559470 1.557676 0.000000 6 C 1.382767 2.401909 2.732778 2.559460 1.514614 7 H 1.087078 2.167300 3.377769 4.009226 3.491801 8 H 2.167318 1.087079 2.145423 3.491947 4.008975 9 H 3.385381 2.134913 1.088929 2.218798 3.541385 10 H 3.500512 3.005613 2.129142 1.098721 2.181392 11 H 3.004552 3.499020 3.280263 2.181366 1.098727 12 H 2.134910 3.385367 3.814548 3.541335 2.218841 13 H 3.844356 3.387106 2.155721 1.098326 2.203826 14 H 3.387306 3.844853 3.324843 2.203817 1.098313 15 C 3.694264 3.694558 3.935900 4.822023 4.822378 16 C 3.157453 2.831492 2.301025 2.845457 3.202411 17 C 2.831569 3.157652 3.012510 3.201645 2.845983 18 H 3.740559 3.741001 4.300455 5.374681 5.374792 19 H 3.975415 3.464575 2.517969 2.777223 3.451429 20 H 3.464908 3.975594 3.701075 3.450323 2.777821 21 H 4.756653 4.756908 4.848676 5.638866 5.639344 22 O 3.067760 3.555638 3.853667 4.374781 3.946832 23 O 3.555276 3.067925 2.932287 3.946767 4.375406 6 7 8 9 10 6 C 0.000000 7 H 2.145451 0.000000 8 H 3.377800 2.490700 0.000000 9 H 3.814568 4.268846 2.458046 0.000000 10 H 3.281205 4.542921 3.867263 2.585710 0.000000 11 H 2.129016 3.866306 4.541211 4.222891 2.279820 12 H 1.088924 2.458101 4.268905 4.890663 4.223872 13 H 3.323988 4.922650 4.289254 2.505147 1.746772 14 H 2.155792 4.289400 4.923253 4.212020 2.896844 15 C 3.935618 3.830300 3.830994 4.312142 5.825605 16 C 3.012554 3.897888 3.427778 2.702977 3.894337 17 C 2.301092 3.427766 3.898320 3.751242 4.280195 18 H 4.299944 3.607101 3.608106 4.650465 6.290034 19 H 3.701326 4.831760 4.079232 2.635348 3.756284 20 H 2.518341 4.079644 4.832157 4.484738 4.499807 21 H 4.848456 4.888019 4.888653 5.128333 6.680662 22 O 2.931863 3.222867 4.011284 4.540235 5.404953 23 O 3.853499 4.010462 3.223212 3.069782 4.898738 11 12 13 14 15 11 H 0.000000 12 H 2.586185 0.000000 13 H 2.897700 4.210977 0.000000 14 H 1.746805 2.504888 2.343570 0.000000 15 C 5.825560 4.311554 5.003761 5.005527 0.000000 16 C 4.280667 3.751194 2.804528 3.334758 2.244665 17 C 3.894944 2.702937 3.332349 2.806364 2.244671 18 H 6.289491 4.649515 5.718340 5.719697 1.093582 19 H 4.500764 4.485003 2.339064 3.434441 3.162125 20 H 3.757529 2.635836 3.431473 2.340818 3.162156 21 H 6.680920 5.127819 5.652609 5.654615 1.104517 22 O 4.898680 3.069003 4.642516 4.025584 1.420666 23 O 5.405031 4.539809 4.024426 4.644707 1.420417 16 17 18 19 20 16 C 0.000000 17 C 1.383383 0.000000 18 H 3.089104 3.089056 0.000000 19 H 1.081400 2.212296 4.046401 0.000000 20 H 2.212216 1.081403 4.046374 2.692420 0.000000 21 H 2.863821 2.863813 1.806984 3.564148 3.564145 22 O 2.259574 1.392847 2.062579 3.257735 2.109907 23 O 1.392898 2.259495 2.062536 2.109925 3.257612 21 22 23 21 H 0.000000 22 O 2.075067 0.000000 23 O 2.074837 2.288162 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 -0.813451 -0.705723 1.466756 2 6 0 -0.813703 0.705723 1.466808 3 6 0 -1.102922 1.366397 0.287011 4 6 0 -2.082508 0.778779 -0.707584 5 6 0 -2.083011 -0.778897 -0.706983 6 6 0 -1.102714 -1.366380 0.286966 7 1 0 -0.369908 -1.245288 2.299748 8 1 0 -0.370535 1.245412 2.299922 9 1 0 -0.964221 2.445364 0.238456 10 1 0 -3.087580 1.140295 -0.450050 11 1 0 -3.087991 -1.139524 -0.447824 12 1 0 -0.963713 -2.445299 0.238286 13 1 0 -1.881855 1.171275 -1.713569 14 1 0 -1.883909 -1.172294 -1.712910 15 6 0 2.587295 -0.000116 0.207933 16 6 0 0.755776 0.691913 -0.889862 17 6 0 0.755721 -0.691470 -0.890208 18 1 0 2.854666 -0.000510 1.268327 19 1 0 0.450543 1.346710 -1.694536 20 1 0 0.450410 -1.345710 -1.695310 21 1 0 3.494981 -0.000020 -0.421403 22 8 0 1.797131 -1.144192 -0.083651 23 8 0 1.797395 1.143970 -0.083118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533410 0.9990630 0.9274483 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 649.1431060502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000583 -0.000057 -0.000163 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586501 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 -0.000007082 -0.000007718 -0.000001372 2 6 0.000001626 0.000006043 -0.000000802 3 6 0.000001792 -0.000002519 -0.000001694 4 6 0.000000191 0.000004164 -0.000004492 5 6 0.000004951 -0.000008835 -0.000001770 6 6 -0.000000766 0.000004940 0.000003735 7 1 0.000003785 0.000000674 0.000001628 8 1 0.000001957 0.000001273 0.000000395 9 1 -0.000001481 0.000000106 0.000001407 10 1 0.000001254 0.000004268 0.000002487 11 1 0.000001282 -0.000002465 -0.000002934 12 1 0.000000209 0.000000701 0.000000023 13 1 0.000001827 0.000000719 -0.000002816 14 1 -0.000005057 -0.000002435 -0.000002833 15 6 0.000013280 0.000084622 -0.000018968 16 6 -0.000049046 -0.000002475 0.000016758 17 6 0.000004801 0.000010317 0.000001659 18 1 -0.000000077 -0.000007332 -0.000001755 19 1 -0.000007215 0.000003310 -0.000001678 20 1 0.000003252 0.000004575 0.000005003 21 1 -0.000004794 0.000010656 0.000005445 22 8 -0.000030166 -0.000055277 0.000000742 23 8 0.000065476 -0.000047312 0.000001833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084622 RMS 0.000017787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057309 RMS 0.000007445 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00060 0.00299 0.00360 0.00545 Eigenvalues --- 0.01346 0.01443 0.01496 0.01602 0.02301 Eigenvalues --- 0.02417 0.02535 0.02823 0.03214 0.03516 Eigenvalues --- 0.03623 0.04079 0.04362 0.04641 0.05180 Eigenvalues --- 0.05191 0.05472 0.07094 0.07203 0.07504 Eigenvalues --- 0.07517 0.07952 0.08524 0.09180 0.09496 Eigenvalues --- 0.09580 0.10161 0.10659 0.10990 0.11803 Eigenvalues --- 0.11868 0.12657 0.14571 0.18603 0.18964 Eigenvalues --- 0.23162 0.25512 0.25823 0.25894 0.28659 Eigenvalues --- 0.29236 0.29886 0.30412 0.31510 0.31911 Eigenvalues --- 0.31968 0.32753 0.33972 0.35264 0.35275 Eigenvalues --- 0.35974 0.36065 0.37340 0.38792 0.39100 Eigenvalues --- 0.41575 0.41601 0.43838 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56229 -0.56067 0.17539 -0.17415 -0.15670 D79 R21 D5 D11 D17 1 0.15555 0.12371 -0.11784 0.11734 -0.11210 RFO step: Lambda0=3.644189464D-11 Lambda=-9.19698912D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030033 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 -0.00001 0.00000 -0.00002 -0.00002 2.66723 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R7 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R8 4.34831 0.00000 0.00000 0.00003 0.00003 4.34834 R9 2.94358 -0.00001 0.00000 -0.00002 -0.00002 2.94356 R10 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R11 2.07554 0.00000 0.00000 0.00000 0.00000 2.07553 R12 2.86221 0.00001 0.00000 0.00003 0.00003 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34843 0.00000 0.00000 -0.00007 -0.00007 4.34837 R17 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06655 R18 2.08723 0.00000 0.00000 0.00002 0.00002 2.08725 R19 2.68467 -0.00006 0.00000 -0.00036 -0.00036 2.68431 R20 2.68420 0.00005 0.00000 0.00030 0.00030 2.68450 R21 2.61421 0.00000 0.00000 0.00003 0.00003 2.61424 R22 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R23 2.63219 -0.00003 0.00000 -0.00012 -0.00012 2.63208 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R25 2.63210 -0.00001 0.00000 0.00004 0.00004 2.63214 A1 2.06891 0.00000 0.00000 0.00001 0.00001 2.06892 A2 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A3 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09670 A4 2.06894 0.00000 0.00000 0.00001 0.00001 2.06894 A5 2.09026 0.00000 0.00000 -0.00002 -0.00002 2.09024 A6 2.09665 0.00000 0.00000 0.00002 0.00002 2.09667 A7 2.10619 0.00000 0.00000 -0.00006 -0.00006 2.10612 A8 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07694 A9 1.69852 0.00000 0.00000 -0.00005 -0.00005 1.69847 A10 2.02363 0.00000 0.00000 0.00004 0.00004 2.02367 A11 1.64371 0.00000 0.00000 0.00016 0.00016 1.64387 A12 1.73630 0.00000 0.00000 -0.00001 -0.00001 1.73629 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.88605 0.00000 0.00000 -0.00004 -0.00004 1.88600 A15 1.92267 0.00000 0.00000 0.00005 0.00005 1.92272 A16 1.90567 0.00000 0.00000 -0.00004 -0.00004 1.90563 A17 1.93668 0.00000 0.00000 0.00000 0.00000 1.93667 A18 1.83820 0.00000 0.00000 0.00004 0.00004 1.83823 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96918 A20 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A21 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93666 A22 1.88589 0.00000 0.00000 0.00005 0.00005 1.88594 A23 1.92280 0.00000 0.00000 -0.00004 -0.00004 1.92276 A24 1.83825 0.00000 0.00000 0.00001 0.00001 1.83826 A25 2.10596 0.00000 0.00000 0.00005 0.00005 2.10602 A26 2.07696 0.00000 0.00000 0.00000 0.00000 2.07697 A27 1.69854 0.00000 0.00000 -0.00001 -0.00001 1.69853 A28 2.02372 0.00000 0.00000 -0.00002 -0.00002 2.02370 A29 1.64410 0.00000 0.00000 -0.00012 -0.00012 1.64399 A30 1.73619 0.00000 0.00000 0.00003 0.00003 1.73622 A31 1.93004 0.00000 0.00000 -0.00001 -0.00001 1.93003 A32 1.91209 0.00000 0.00000 0.00017 0.00017 1.91226 A33 1.91234 -0.00001 0.00000 -0.00020 -0.00020 1.91214 A34 1.91793 -0.00001 0.00000 0.00002 0.00002 1.91795 A35 1.91791 0.00001 0.00000 0.00006 0.00006 1.91797 A36 1.87265 0.00001 0.00000 -0.00003 -0.00003 1.87261 A37 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A38 1.54588 0.00000 0.00000 0.00010 0.00010 1.54599 A39 1.78513 -0.00001 0.00000 -0.00023 -0.00023 1.78490 A40 2.22095 0.00000 0.00000 -0.00009 -0.00009 2.22087 A41 1.90151 0.00001 0.00000 0.00007 0.00007 1.90158 A42 2.03257 0.00000 0.00000 0.00008 0.00008 2.03265 A43 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A44 1.54620 0.00000 0.00000 -0.00012 -0.00012 1.54608 A45 1.78471 0.00000 0.00000 0.00011 0.00011 1.78482 A46 2.22080 0.00000 0.00000 0.00011 0.00011 2.22091 A47 1.90166 0.00000 0.00000 -0.00011 -0.00011 1.90155 A48 2.03260 0.00000 0.00000 0.00001 0.00001 2.03261 A49 1.84726 0.00001 0.00000 0.00001 0.00001 1.84727 A50 1.84744 -0.00002 0.00000 -0.00023 -0.00023 1.84721 D1 -0.00023 0.00000 0.00000 0.00009 0.00009 -0.00015 D2 -2.89316 0.00000 0.00000 0.00006 0.00006 -2.89309 D3 2.89271 0.00000 0.00000 0.00018 0.00018 2.89289 D4 -0.00021 0.00000 0.00000 0.00015 0.00015 -0.00006 D5 -0.58110 0.00000 0.00000 0.00011 0.00011 -0.58099 D6 2.98726 0.00000 0.00000 0.00001 0.00001 2.98727 D7 1.15242 0.00000 0.00000 -0.00002 -0.00002 1.15239 D8 2.81009 0.00000 0.00000 0.00001 0.00001 2.81011 D9 0.09526 0.00000 0.00000 -0.00009 -0.00009 0.09518 D10 -1.73958 0.00000 0.00000 -0.00012 -0.00012 -1.73970 D11 0.58086 0.00000 0.00000 0.00008 0.00008 0.58094 D12 -2.98719 0.00000 0.00000 -0.00001 -0.00001 -2.98720 D13 -1.15223 0.00000 0.00000 -0.00006 -0.00006 -1.15229 D14 -2.81034 0.00000 0.00000 0.00010 0.00010 -2.81025 D15 -0.09520 0.00000 0.00000 0.00001 0.00001 -0.09519 D16 1.73976 0.00000 0.00000 -0.00004 -0.00004 1.73971 D17 -0.54965 0.00000 0.00000 -0.00044 -0.00044 -0.55009 D18 1.55902 0.00000 0.00000 -0.00052 -0.00052 1.55850 D19 -2.72455 0.00000 0.00000 -0.00047 -0.00047 -2.72502 D20 3.00600 0.00000 0.00000 -0.00034 -0.00034 3.00566 D21 -1.16852 0.00000 0.00000 -0.00042 -0.00042 -1.16893 D22 0.83110 0.00000 0.00000 -0.00037 -0.00037 0.83073 D23 1.21417 0.00000 0.00000 -0.00041 -0.00041 1.21376 D24 -2.96035 0.00000 0.00000 -0.00049 -0.00049 -2.96084 D25 -0.96074 0.00000 0.00000 -0.00044 -0.00044 -0.96118 D26 0.99677 0.00000 0.00000 -0.00001 -0.00001 0.99677 D27 -3.03959 0.00000 0.00000 -0.00006 -0.00006 -3.03966 D28 -1.00127 0.00000 0.00000 0.00003 0.00003 -1.00124 D29 -1.12688 0.00000 0.00000 0.00004 0.00004 -1.12684 D30 1.11994 0.00000 0.00000 -0.00002 -0.00002 1.11992 D31 -3.12492 0.00000 0.00000 0.00007 0.00007 -3.12485 D32 3.11094 0.00000 0.00000 -0.00004 -0.00004 3.11090 D33 -0.92542 0.00000 0.00000 -0.00010 -0.00010 -0.92552 D34 1.11290 0.00000 0.00000 -0.00001 -0.00001 1.11289 D35 -0.00111 0.00000 0.00000 0.00058 0.00058 -0.00053 D36 2.09611 0.00000 0.00000 0.00064 0.00064 2.09675 D37 -2.16851 0.00000 0.00000 0.00064 0.00064 -2.16788 D38 -2.09855 0.00000 0.00000 0.00066 0.00066 -2.09789 D39 -0.00133 0.00000 0.00000 0.00072 0.00072 -0.00061 D40 2.01723 0.00000 0.00000 0.00072 0.00072 2.01795 D41 2.16612 0.00000 0.00000 0.00065 0.00065 2.16676 D42 -2.01985 0.00000 0.00000 0.00071 0.00071 -2.01915 D43 -0.00129 0.00000 0.00000 0.00070 0.00070 -0.00059 D44 0.55133 0.00000 0.00000 -0.00046 -0.00046 0.55087 D45 -3.00464 0.00000 0.00000 -0.00036 -0.00036 -3.00500 D46 -1.21271 0.00000 0.00000 -0.00039 -0.00039 -1.21310 D47 -1.55718 0.00000 0.00000 -0.00049 -0.00049 -1.55767 D48 1.17003 0.00000 0.00000 -0.00039 -0.00039 1.16964 D49 2.96196 0.00000 0.00000 -0.00042 -0.00042 2.96155 D50 2.72634 0.00000 0.00000 -0.00050 -0.00050 2.72584 D51 -0.82963 0.00000 0.00000 -0.00040 -0.00040 -0.83003 D52 0.96230 0.00000 0.00000 -0.00043 -0.00043 0.96187 D53 -0.99623 0.00000 0.00000 -0.00002 -0.00002 -0.99625 D54 3.04019 0.00000 0.00000 -0.00010 -0.00010 3.04009 D55 1.00179 0.00000 0.00000 -0.00009 -0.00009 1.00170 D56 1.12727 0.00000 0.00000 0.00001 0.00001 1.12728 D57 -1.11949 0.00000 0.00000 -0.00007 -0.00007 -1.11956 D58 3.12529 0.00000 0.00000 -0.00006 -0.00006 3.12523 D59 -3.11038 0.00000 0.00000 -0.00003 -0.00003 -3.11041 D60 0.92604 0.00000 0.00000 -0.00011 -0.00011 0.92593 D61 -1.11237 0.00000 0.00000 -0.00010 -0.00010 -1.11247 D62 2.37515 0.00000 0.00000 0.00057 0.00057 2.37572 D63 -1.78422 -0.00001 0.00000 0.00067 0.00067 -1.78355 D64 0.30043 0.00000 0.00000 0.00074 0.00074 0.30117 D65 -2.37495 -0.00001 0.00000 -0.00096 -0.00096 -2.37591 D66 1.78427 0.00000 0.00000 -0.00085 -0.00085 1.78342 D67 -0.30039 -0.00001 0.00000 -0.00089 -0.00089 -0.30128 D68 -0.00032 0.00000 0.00000 0.00002 0.00002 -0.00030 D69 1.77267 0.00000 0.00000 -0.00007 -0.00007 1.77260 D70 -1.91816 0.00000 0.00000 -0.00006 -0.00006 -1.91822 D71 -1.77298 0.00000 0.00000 -0.00007 -0.00007 -1.77305 D72 0.00001 0.00000 0.00000 -0.00016 -0.00016 -0.00015 D73 2.59236 0.00000 0.00000 -0.00014 -0.00014 2.59222 D74 1.91794 -0.00001 0.00000 -0.00022 -0.00022 1.91772 D75 -2.59225 -0.00001 0.00000 -0.00032 -0.00032 -2.59256 D76 0.00010 -0.00001 0.00000 -0.00030 -0.00030 -0.00020 D77 2.16009 0.00000 0.00000 0.00061 0.00061 2.16070 D78 0.18648 0.00000 0.00000 0.00071 0.00071 0.18718 D79 -2.47236 0.00000 0.00000 0.00063 0.00063 -2.47173 D80 -2.16005 0.00000 0.00000 -0.00031 -0.00031 -2.16036 D81 -0.18660 0.00000 0.00000 -0.00029 -0.00029 -0.18689 D82 2.47225 0.00000 0.00000 -0.00024 -0.00024 2.47201 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001398 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-4.596856D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,16) 2.301 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3011 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4207 -DE/DX = -0.0001 ! ! R20 R(15,23) 1.4204 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3928 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5401 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7614 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1322 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5415 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7629 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.129 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6757 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0008 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.318 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9452 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.1778 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.4826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8249 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0625 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.1607 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1867 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.9634 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.3208 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8252 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1844 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.9634 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.0535 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.1683 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.3242 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6628 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0013 -DE/DX = 0.0 ! ! A27 A(1,6,17) 97.3191 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9504 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.2002 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.4764 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5834 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5549 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5688 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8891 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.888 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.2947 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.0508 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.5726 -DE/DX = 0.0 ! ! A39 A(3,16,23) 102.2805 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2512 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9485 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4575 -DE/DX = 0.0 ! ! A43 A(6,17,16) 107.0499 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.5905 -DE/DX = 0.0 ! ! A45 A(6,17,22) 102.2563 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2424 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.957 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4596 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8402 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8506 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0135 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7657 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.7401 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0121 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.2943 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1575 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 66.0285 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 161.0064 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.4583 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -99.6707 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.2806 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1534 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -66.0179 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0208 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4548 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 99.6806 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.4927 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.3251 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -156.1054 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.2311 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.9511 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 47.6184 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 69.5666 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.6156 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) -55.0461 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 57.1109 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -174.1559 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) -57.3683 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -64.5653 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 64.1679 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -179.0446 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.2439 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) -53.0229 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) 63.7646 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0636 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.0981 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -124.2466 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.238 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0764 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 115.579 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 124.1093 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -115.7291 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) -0.0737 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 31.5889 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -172.1532 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) -69.4831 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -89.2199 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 67.038 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) 169.708 -DE/DX = 0.0 ! ! D50 D(14,5,6,1) 156.2076 -DE/DX = 0.0 ! ! D51 D(14,5,6,12) -47.5345 -DE/DX = 0.0 ! ! D52 D(14,5,6,17) 55.1356 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) -57.0796 -DE/DX = 0.0 ! ! D54 D(1,6,17,20) 174.1901 -DE/DX = 0.0 ! ! D55 D(1,6,17,22) 57.3982 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) 64.588 -DE/DX = 0.0 ! ! D57 D(5,6,17,20) -64.1423 -DE/DX = 0.0 ! ! D58 D(5,6,17,22) 179.0658 -DE/DX = 0.0 ! ! D59 D(12,6,17,16) -178.2118 -DE/DX = 0.0 ! ! D60 D(12,6,17,20) 53.0579 -DE/DX = 0.0 ! ! D61 D(12,6,17,22) -63.734 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.0861 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.2282 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2133 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.0748 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.2313 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.211 -DE/DX = 0.0 ! ! D68 D(3,16,17,6) -0.0185 -DE/DX = 0.0 ! ! D69 D(3,16,17,20) 101.5667 -DE/DX = 0.0 ! ! D70 D(3,16,17,22) -109.9026 -DE/DX = 0.0 ! ! D71 D(19,16,17,6) -101.5844 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0007 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5314 -DE/DX = 0.0 ! ! D74 D(23,16,17,6) 109.8901 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5247 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.006 -DE/DX = 0.0 ! ! D77 D(3,16,23,15) 123.7641 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.6843 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.6559 -DE/DX = 0.0 ! ! D80 D(6,17,22,15) -123.762 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.6912 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.6494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785021 0.706787 1.528486 2 6 0 0.784858 -0.704659 1.529716 3 6 0 1.107417 -1.366398 0.359197 4 6 0 2.115145 -0.779877 -0.607540 5 6 0 2.116087 0.777799 -0.608216 6 6 0 1.108010 1.366378 0.356880 7 1 0 0.318057 1.247169 2.348041 8 1 0 0.317949 -1.243530 2.350298 9 1 0 0.969841 -2.445368 0.307601 10 1 0 3.112356 -1.141447 -0.321142 11 1 0 3.113372 1.138372 -0.320797 12 1 0 0.970771 2.445293 0.303360 13 1 0 1.943152 -1.173161 -1.618513 14 1 0 1.945873 1.170408 -1.619739 15 6 0 -2.578643 0.001041 0.173761 16 6 0 -0.716760 -0.692399 -0.870772 17 6 0 -0.716290 0.690983 -0.872264 18 1 0 -2.876150 0.002396 1.226097 19 1 0 -0.388891 -1.347952 -1.665869 20 1 0 -0.387948 1.344466 -1.668872 21 1 0 -3.468009 0.000663 -0.481208 22 8 0 -1.780148 1.144660 -0.096115 23 8 0 -1.781098 -1.143500 -0.093691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411446 0.000000 3 C 2.401931 1.382772 0.000000 4 C 2.922671 2.518568 1.514630 0.000000 5 C 2.518388 2.922432 2.559470 1.557676 0.000000 6 C 1.382767 2.401909 2.732778 2.559460 1.514614 7 H 1.087078 2.167300 3.377769 4.009226 3.491801 8 H 2.167318 1.087079 2.145423 3.491947 4.008975 9 H 3.385381 2.134913 1.088929 2.218798 3.541385 10 H 3.500512 3.005613 2.129142 1.098721 2.181392 11 H 3.004552 3.499020 3.280263 2.181366 1.098727 12 H 2.134910 3.385367 3.814548 3.541335 2.218841 13 H 3.844356 3.387106 2.155721 1.098326 2.203826 14 H 3.387306 3.844853 3.324843 2.203817 1.098313 15 C 3.694264 3.694558 3.935900 4.822023 4.822378 16 C 3.157453 2.831492 2.301025 2.845457 3.202411 17 C 2.831569 3.157652 3.012510 3.201645 2.845983 18 H 3.740559 3.741001 4.300455 5.374681 5.374792 19 H 3.975415 3.464575 2.517969 2.777223 3.451429 20 H 3.464908 3.975594 3.701075 3.450323 2.777821 21 H 4.756653 4.756908 4.848676 5.638866 5.639344 22 O 3.067760 3.555638 3.853667 4.374781 3.946832 23 O 3.555276 3.067925 2.932287 3.946767 4.375406 6 7 8 9 10 6 C 0.000000 7 H 2.145451 0.000000 8 H 3.377800 2.490700 0.000000 9 H 3.814568 4.268846 2.458046 0.000000 10 H 3.281205 4.542921 3.867263 2.585710 0.000000 11 H 2.129016 3.866306 4.541211 4.222891 2.279820 12 H 1.088924 2.458101 4.268905 4.890663 4.223872 13 H 3.323988 4.922650 4.289254 2.505147 1.746772 14 H 2.155792 4.289400 4.923253 4.212020 2.896844 15 C 3.935618 3.830300 3.830994 4.312142 5.825605 16 C 3.012554 3.897888 3.427778 2.702977 3.894337 17 C 2.301092 3.427766 3.898320 3.751242 4.280195 18 H 4.299944 3.607101 3.608106 4.650465 6.290034 19 H 3.701326 4.831760 4.079232 2.635348 3.756284 20 H 2.518341 4.079644 4.832157 4.484738 4.499807 21 H 4.848456 4.888019 4.888653 5.128333 6.680662 22 O 2.931863 3.222867 4.011284 4.540235 5.404953 23 O 3.853499 4.010462 3.223212 3.069782 4.898738 11 12 13 14 15 11 H 0.000000 12 H 2.586185 0.000000 13 H 2.897700 4.210977 0.000000 14 H 1.746805 2.504888 2.343570 0.000000 15 C 5.825560 4.311554 5.003761 5.005527 0.000000 16 C 4.280667 3.751194 2.804528 3.334758 2.244665 17 C 3.894944 2.702937 3.332349 2.806364 2.244671 18 H 6.289491 4.649515 5.718340 5.719697 1.093582 19 H 4.500764 4.485003 2.339064 3.434441 3.162125 20 H 3.757529 2.635836 3.431473 2.340818 3.162156 21 H 6.680920 5.127819 5.652609 5.654615 1.104517 22 O 4.898680 3.069003 4.642516 4.025584 1.420666 23 O 5.405031 4.539809 4.024426 4.644707 1.420417 16 17 18 19 20 16 C 0.000000 17 C 1.383383 0.000000 18 H 3.089104 3.089056 0.000000 19 H 1.081400 2.212296 4.046401 0.000000 20 H 2.212216 1.081403 4.046374 2.692420 0.000000 21 H 2.863821 2.863813 1.806984 3.564148 3.564145 22 O 2.259574 1.392847 2.062579 3.257735 2.109907 23 O 1.392898 2.259495 2.062536 2.109925 3.257612 21 22 23 21 H 0.000000 22 O 2.075067 0.000000 23 O 2.074837 2.288162 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 -0.813451 -0.705723 1.466756 2 6 0 -0.813703 0.705723 1.466808 3 6 0 -1.102922 1.366397 0.287011 4 6 0 -2.082508 0.778779 -0.707584 5 6 0 -2.083011 -0.778897 -0.706983 6 6 0 -1.102714 -1.366380 0.286966 7 1 0 -0.369908 -1.245288 2.299748 8 1 0 -0.370535 1.245412 2.299922 9 1 0 -0.964221 2.445364 0.238456 10 1 0 -3.087580 1.140295 -0.450050 11 1 0 -3.087991 -1.139524 -0.447824 12 1 0 -0.963713 -2.445299 0.238286 13 1 0 -1.881855 1.171275 -1.713569 14 1 0 -1.883909 -1.172294 -1.712910 15 6 0 2.587295 -0.000116 0.207933 16 6 0 0.755776 0.691913 -0.889862 17 6 0 0.755721 -0.691470 -0.890208 18 1 0 2.854666 -0.000510 1.268327 19 1 0 0.450543 1.346710 -1.694536 20 1 0 0.450410 -1.345710 -1.695310 21 1 0 3.494981 -0.000020 -0.421403 22 8 0 1.797131 -1.144192 -0.083651 23 8 0 1.797395 1.143970 -0.083118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533410 0.9990630 0.9274483 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28603 -10.23738 -10.23678 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00640 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37955 -0.36266 -0.35120 -0.34584 Alpha occ. eigenvalues -- -0.32854 -0.32253 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19049 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11963 0.13058 0.13384 0.14563 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17167 0.17518 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20299 0.21248 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32869 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48268 0.48731 0.50572 0.53040 Alpha virt. eigenvalues -- 0.53407 0.54681 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69179 0.72547 0.73815 0.74717 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81306 0.82472 0.83568 Alpha virt. eigenvalues -- 0.84779 0.84912 0.85907 0.86660 0.88226 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90401 0.91951 Alpha virt. eigenvalues -- 0.95053 0.96228 0.97336 0.98563 1.01140 Alpha virt. eigenvalues -- 1.05342 1.07604 1.12050 1.12963 1.14032 Alpha virt. eigenvalues -- 1.14806 1.19962 1.20298 1.25150 1.28998 Alpha virt. eigenvalues -- 1.31439 1.32929 1.39995 1.41502 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48675 1.53316 1.56372 1.58419 Alpha virt. eigenvalues -- 1.62903 1.64397 1.67996 1.73239 1.74685 Alpha virt. eigenvalues -- 1.75982 1.79211 1.85799 1.87093 1.89376 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98885 Alpha virt. eigenvalues -- 2.01305 2.01544 2.02325 2.05917 2.07780 Alpha virt. eigenvalues -- 2.09882 2.11358 2.18132 2.18385 2.23780 Alpha virt. eigenvalues -- 2.26188 2.27807 2.27957 2.31625 2.31862 Alpha virt. eigenvalues -- 2.37237 2.41458 2.44859 2.45987 2.46409 Alpha virt. eigenvalues -- 2.48232 2.51086 2.55050 2.59077 2.63367 Alpha virt. eigenvalues -- 2.64872 2.67412 2.69191 2.70148 2.75471 Alpha virt. eigenvalues -- 2.76768 2.80343 2.88863 2.89666 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13759 4.01197 4.12422 4.12773 Alpha virt. eigenvalues -- 4.22314 4.28832 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28603 -10.23738 -10.23678 1 1 C 1S -0.00001 0.00002 -0.00001 -0.00015 -0.00014 2 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00033 3 2PX -0.00002 0.00007 -0.00004 -0.00009 -0.00005 4 2PY 0.00000 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00015 6 3S 0.00071 -0.00066 0.00056 0.00021 0.00042 7 3PX 0.00006 -0.00008 0.00004 0.00015 0.00041 8 3PY 0.00021 -0.00020 -0.00012 0.00017 0.00110 9 3PZ -0.00020 0.00026 -0.00013 -0.00011 0.00054 10 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 11 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00001 0.00003 0.00000 -0.00014 -0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00001 0.00000 0.00004 0.00000 16 2 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 17 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 18 2PX 0.00007 0.00000 -0.00004 -0.00009 0.00005 19 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 20 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 21 3S -0.00083 0.00051 0.00056 0.00021 -0.00042 22 3PX -0.00009 0.00004 0.00004 0.00015 -0.00041 23 3PY 0.00025 -0.00015 0.00012 -0.00019 0.00110 24 3PZ 0.00031 -0.00012 -0.00013 -0.00010 -0.00054 25 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 26 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 27 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 28 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 29 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 30 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 31 3 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00024 32 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 33 2PX 0.00005 0.00002 0.00004 -0.00006 0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 36 3S 0.00103 -0.00008 -0.00054 0.00145 -0.00417 37 3PX -0.00012 -0.00009 -0.00018 0.00078 -0.00116 38 3PY -0.00042 0.00006 0.00038 -0.00028 0.00133 39 3PZ -0.00029 -0.00014 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ 0.00001 -0.00001 -0.00002 -0.00009 0.00009 45 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 46 4 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 47 2S 0.00013 -0.00001 -0.00005 -0.00009 0.00007 48 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 49 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 50 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 51 3S -0.00095 0.00011 0.00003 0.00021 0.00052 52 3PX -0.00046 0.00010 0.00022 0.00031 -0.00031 53 3PY 0.00008 -0.00015 -0.00017 0.00004 -0.00019 54 3PZ -0.00017 -0.00002 0.00006 -0.00029 0.00051 55 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 56 4YY 0.00003 0.00001 -0.00003 -0.00005 0.00004 57 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 58 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 59 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 60 4YZ 0.00000 0.00000 -0.00002 0.00002 -0.00005 61 5 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 62 2S -0.00005 0.00012 -0.00005 -0.00009 -0.00007 63 2PX -0.00002 0.00000 -0.00004 -0.00012 -0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 65 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 66 3S 0.00037 -0.00089 0.00003 0.00021 -0.00051 67 3PX 0.00022 -0.00042 0.00022 0.00030 0.00031 68 3PY 0.00017 -0.00004 0.00017 -0.00004 -0.00019 69 3PZ 0.00003 -0.00017 0.00006 -0.00028 -0.00052 70 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 71 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 72 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 73 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 74 4XZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 75 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 76 6 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 77 2S 0.00003 -0.00013 0.00008 -0.00039 -0.00094 78 2PX 0.00000 0.00005 0.00004 -0.00006 -0.00005 79 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 80 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 81 3S -0.00036 0.00097 -0.00054 0.00140 0.00419 82 3PX -0.00005 -0.00014 -0.00018 0.00077 0.00117 83 3PY -0.00017 0.00039 -0.00038 0.00027 0.00134 84 3PZ -0.00005 -0.00032 -0.00029 -0.00005 0.00027 85 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 86 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00029 87 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 88 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 89 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 90 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00001 91 7 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 92 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 93 8 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 94 2S -0.00006 0.00002 -0.00005 -0.00014 0.00013 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 96 2S 0.00007 -0.00001 -0.00012 -0.00011 0.00006 97 10 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 98 2S -0.00009 0.00004 0.00011 0.00032 -0.00036 99 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 100 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00002 0.00006 -0.00012 -0.00010 -0.00006 103 13 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 104 2S -0.00003 0.00001 0.00007 -0.00037 0.00026 105 14 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 106 2S 0.00001 -0.00002 0.00007 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178 179 180 176 2S 0.50273 177 2PX 0.00000 0.61897 178 2PY 0.00000 0.00000 0.66747 179 2PZ 0.00000 0.00000 0.00000 0.74390 180 3S 0.45388 0.00000 0.00000 0.00000 0.76057 181 3PX 0.00000 0.18664 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21360 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.24768 0.00000 184 4XX -0.00044 0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00754 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23560 182 3PY 0.00000 0.27446 183 3PZ 0.00000 0.00000 0.33564 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60700 4 2PY 0.74877 5 2PZ 0.72127 6 3S 0.49777 7 3PX 0.40280 8 3PY 0.20003 9 3PZ 0.21535 10 4XX -0.01974 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60695 19 2PY 0.74878 20 2PZ 0.72129 21 3S 0.49776 22 3PX 0.40283 23 3PY 0.20001 24 3PZ 0.21533 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60223 34 2PY 0.72575 35 2PZ 0.69719 36 3S 0.58677 37 3PX 0.33977 38 3PY 0.24541 39 3PZ 0.24613 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70888 49 2PY 0.68424 50 2PZ 0.71022 51 3S 0.58577 52 3PX 0.31162 53 3PY 0.27244 54 3PZ 0.30474 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00714 59 4XZ 0.00535 60 4YZ 0.00751 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70885 64 2PY 0.68424 65 2PZ 0.71026 66 3S 0.58576 67 3PX 0.31162 68 3PY 0.27242 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00536 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60231 79 2PY 0.72573 80 2PZ 0.69714 81 3S 0.58678 82 3PX 0.33962 83 3PY 0.24544 84 3PZ 0.24624 85 4XX -0.01606 86 4YY 0.01165 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34345 93 8 H 1S 0.53326 94 2S 0.34345 95 9 H 1S 0.53316 96 2S 0.34212 97 10 H 1S 0.52925 98 2S 0.32173 99 11 H 1S 0.52925 100 2S 0.32171 101 12 H 1S 0.53316 102 2S 0.34211 103 13 H 1S 0.53342 104 2S 0.33925 105 14 H 1S 0.53342 106 2S 0.33923 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67639 110 2PY 0.53362 111 2PZ 0.77475 112 3S 0.44898 113 3PX 0.18887 114 3PY 0.10121 115 3PZ 0.28837 116 4XX 0.00763 117 4YY 0.00402 118 4ZZ 0.01051 119 4XY 0.02512 120 4XZ 0.01630 121 4YZ 0.01271 122 16 C 1S 1.99220 123 2S 0.70369 124 2PX 0.60641 125 2PY 0.75461 126 2PZ 0.64388 127 3S 0.48906 128 3PX 0.27366 129 3PY 0.17607 130 3PZ 0.24786 131 4XX -0.00673 132 4YY 0.00492 133 4ZZ -0.00148 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70367 139 2PX 0.60644 140 2PY 0.75455 141 2PZ 0.64397 142 3S 0.48906 143 3PX 0.27369 144 3PY 0.17606 145 3PZ 0.24783 146 4XX -0.00673 147 4YY 0.00491 148 4ZZ -0.00146 149 4XY 0.01212 150 4XZ 0.01182 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30639 154 19 H 1S 0.52886 155 2S 0.31105 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33331 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90464 163 2PY 0.96619 164 2PZ 1.04400 165 3S 1.01134 166 3PX 0.48638 167 3PY 0.56113 168 3PZ 0.60064 169 4XX 0.00298 170 4YY -0.00141 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90467 178 2PY 0.96623 179 2PZ 1.04403 180 3S 1.01126 181 3PX 0.48637 182 3PY 0.56107 183 3PZ 0.60066 184 4XX 0.00299 185 4YY -0.00141 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863832 0.513824 -0.040444 -0.030129 -0.024799 0.567544 2 C 0.513824 4.863717 0.567591 -0.024795 -0.030108 -0.040463 3 C -0.040444 0.567591 4.996714 0.371247 -0.035100 -0.023075 4 C -0.030129 -0.024795 0.371247 5.075126 0.329146 -0.035083 5 C -0.024799 -0.030108 -0.035100 0.329146 5.075061 0.371225 6 C 0.567544 -0.040463 -0.023075 -0.035083 0.371225 4.996760 7 H 0.366956 -0.050071 0.005862 -0.000116 0.005622 -0.049077 8 H -0.050073 0.366952 -0.049077 0.005622 -0.000117 0.005864 9 H 0.007059 -0.038389 0.361724 -0.053196 0.005215 0.000197 10 H 0.001823 -0.005795 -0.034276 0.368631 -0.035145 0.002211 11 H -0.005817 0.001832 0.002200 -0.035159 0.368644 -0.034303 12 H -0.038392 0.007059 0.000197 0.005215 -0.053189 0.361732 13 H 0.000900 0.003487 -0.037733 0.356893 -0.028741 0.001624 14 H 0.003492 0.000898 0.001634 -0.028745 0.356927 -0.037688 15 C 0.002093 0.002091 0.001060 0.000003 0.000003 0.001062 16 C -0.027145 -0.014273 0.108683 -0.016330 -0.008677 -0.005092 17 C -0.014271 -0.027132 -0.005109 -0.008678 -0.016330 0.108671 18 H -0.000028 -0.000028 0.000224 -0.000003 -0.000003 0.000224 19 H 0.001156 -0.000242 -0.025390 -0.002075 0.000178 0.001566 20 H -0.000242 0.001154 0.001567 0.000176 -0.002056 -0.025373 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 22 O 0.001625 0.002492 -0.000063 0.000171 0.000368 -0.020450 23 O 0.002496 0.001625 -0.020435 0.000366 0.000172 -0.000064 7 8 9 10 11 12 1 C 0.366956 -0.050073 0.007059 0.001823 -0.005817 -0.038392 2 C -0.050071 0.366952 -0.038389 -0.005795 0.001832 0.007059 3 C 0.005862 -0.049077 0.361724 -0.034276 0.002200 0.000197 4 C -0.000116 0.005622 -0.053196 0.368631 -0.035159 0.005215 5 C 0.005622 -0.000117 0.005215 -0.035145 0.368644 -0.053189 6 C -0.049077 0.005864 0.000197 0.002211 -0.034303 0.361732 7 H 0.612038 -0.007056 -0.000146 -0.000001 -0.000064 -0.007911 8 H -0.007056 0.612046 -0.007912 -0.000064 -0.000002 -0.000146 9 H -0.000146 -0.007912 0.610166 -0.000547 -0.000109 -0.000003 10 H -0.000001 -0.000064 -0.000547 0.601473 -0.010677 -0.000109 11 H -0.000064 -0.000002 -0.000109 -0.010677 0.601476 -0.000538 12 H -0.007911 -0.000146 -0.000003 -0.000109 -0.000538 0.610151 13 H 0.000016 -0.000185 -0.001205 -0.043458 0.004715 -0.000165 14 H -0.000185 0.000016 -0.000165 0.004706 -0.043446 -0.001218 15 C 0.000109 0.000109 -0.000074 0.000000 0.000000 -0.000074 16 C 0.000247 0.000047 -0.008926 0.002107 0.000388 0.000944 17 C 0.000047 0.000247 0.000944 0.000389 0.002106 -0.008925 18 H 0.000088 0.000088 0.000003 0.000000 0.000000 0.000003 19 H 0.000012 -0.000105 0.000008 -0.000275 0.000014 -0.000045 20 H -0.000105 0.000012 -0.000045 0.000014 -0.000275 0.000006 21 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 22 O 0.000455 -0.000013 -0.000014 -0.000001 -0.000024 0.000695 23 O -0.000013 0.000454 0.000694 -0.000024 -0.000001 -0.000014 13 14 15 16 17 18 1 C 0.000900 0.003492 0.002093 -0.027145 -0.014271 -0.000028 2 C 0.003487 0.000898 0.002091 -0.014273 -0.027132 -0.000028 3 C -0.037733 0.001634 0.001060 0.108683 -0.005109 0.000224 4 C 0.356893 -0.028745 0.000003 -0.016330 -0.008678 -0.000003 5 C -0.028741 0.356927 0.000003 -0.008677 -0.016330 -0.000003 6 C 0.001624 -0.037688 0.001062 -0.005092 0.108671 0.000224 7 H 0.000016 -0.000185 0.000109 0.000247 0.000047 0.000088 8 H -0.000185 0.000016 0.000109 0.000047 0.000247 0.000088 9 H -0.001205 -0.000165 -0.000074 -0.008926 0.000944 0.000003 10 H -0.043458 0.004706 0.000000 0.002107 0.000389 0.000000 11 H 0.004715 -0.043446 0.000000 0.000388 0.002106 0.000000 12 H -0.000165 -0.001218 -0.000074 0.000944 -0.008925 0.000003 13 H 0.625302 -0.011486 -0.000011 -0.005301 0.000465 -0.000001 14 H -0.011486 0.625200 -0.000011 0.000463 -0.005277 -0.000001 15 C -0.000011 -0.000011 4.653347 -0.062507 -0.062490 0.370040 16 C -0.005301 0.000463 -0.062507 4.925756 0.511408 0.005082 17 C 0.000465 -0.005277 -0.062490 0.511408 4.925718 0.005081 18 H -0.000001 -0.000001 0.370040 0.005082 0.005081 0.603171 19 H 0.007928 -0.000509 0.005511 0.363404 -0.045540 -0.000316 20 H -0.000512 0.007897 0.005511 -0.045550 0.363428 -0.000316 21 H 0.000001 0.000001 0.344943 0.005053 0.005053 -0.067673 22 O -0.000004 0.000142 0.265614 -0.040886 0.232663 -0.034099 23 O 0.000143 -0.000004 0.265705 0.232670 -0.040891 -0.034103 19 20 21 22 23 1 C 0.001156 -0.000242 0.000173 0.001625 0.002496 2 C -0.000242 0.001154 0.000173 0.002492 0.001625 3 C -0.025390 0.001567 -0.000104 -0.000063 -0.020435 4 C -0.002075 0.000176 0.000003 0.000171 0.000366 5 C 0.000178 -0.002056 0.000003 0.000368 0.000172 6 C 0.001566 -0.025373 -0.000104 -0.020450 -0.000064 7 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 8 H -0.000105 0.000012 0.000002 -0.000013 0.000454 9 H 0.000008 -0.000045 0.000000 -0.000014 0.000694 10 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 11 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 12 H -0.000045 0.000006 0.000000 0.000695 -0.000014 13 H 0.007928 -0.000512 0.000001 -0.000004 0.000143 14 H -0.000509 0.007897 0.000001 0.000142 -0.000004 15 C 0.005511 0.005511 0.344943 0.265614 0.265705 16 C 0.363404 -0.045550 0.005053 -0.040886 0.232670 17 C -0.045540 0.363428 0.005053 0.232663 -0.040891 18 H -0.000316 -0.000316 -0.067673 -0.034099 -0.034103 19 H 0.566917 -0.000243 0.000719 0.002095 -0.034858 20 H -0.000243 0.566930 0.000719 -0.034866 0.002096 21 H 0.000719 0.000719 0.685895 -0.050435 -0.050466 22 O 0.002095 -0.034866 -0.050435 8.198923 -0.045995 23 O -0.034858 0.002096 -0.050466 -0.045995 8.198794 Mulliken charges: 1 1 C -0.101635 2 C -0.101599 3 C -0.147897 4 C -0.278293 5 C -0.278300 6 C -0.147905 7 H 0.123293 8 H 0.123292 9 H 0.124719 10 H 0.149018 11 H 0.149038 12 H 0.124726 13 H 0.127330 14 H 0.127358 15 C 0.207961 16 C 0.078435 17 C 0.078425 18 H 0.152564 19 H 0.160092 20 H 0.160072 21 H 0.126043 22 O -0.478392 23 O -0.478345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021658 2 C 0.021693 3 C -0.023178 4 C -0.001946 5 C -0.001904 6 C -0.023179 15 C 0.486568 16 C 0.238528 17 C 0.238497 22 O -0.478392 23 O -0.478345 Electronic spatial extent (au): = 1485.1581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1280 Y= 0.0008 Z= -1.0834 Tot= 1.0909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5601 YY= -66.3035 ZZ= -62.1435 XY= -0.0004 XZ= 2.8268 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4423 YY= -2.3011 ZZ= 1.8588 XY= -0.0004 XZ= 2.8268 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7625 YYY= 0.0051 ZZZ= -0.9094 XYY= -4.0802 XXY= -0.0007 XXZ= 0.4519 XZZ= 11.0217 YZZ= -0.0017 YYZ= -2.8071 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8750 YYYY= -453.5259 ZZZZ= -374.8427 XXXY= -0.0111 XXXZ= 18.8518 YYYX= -0.0006 YYYZ= -0.0003 ZZZX= 10.3946 ZZZY= 0.0134 XXYY= -281.2169 XXZZ= -255.2283 YYZZ= -134.5040 XXYZ= -0.0086 YYXZ= 1.1896 ZZXY= -0.0003 N-N= 6.491431060502D+02 E-N=-2.463393751223D+03 KE= 4.958691326664D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168160 29.026277 2 O -19.168143 29.026342 3 O -10.286026 15.888300 4 O -10.237383 15.880865 5 O -10.236776 15.892190 6 O -10.185786 15.881682 7 O -10.185615 15.887771 8 O -10.185000 15.890380 9 O -10.184978 15.886029 10 O -10.169178 15.876566 11 O -10.168689 15.886137 12 O -1.102097 2.290497 13 O -1.006401 2.783786 14 O -0.830583 1.393775 15 O -0.761112 1.732910 16 O -0.735991 1.473510 17 O -0.729961 1.511907 18 O -0.641462 1.871428 19 O -0.607862 1.697450 20 O -0.606739 1.504430 21 O -0.585293 1.405900 22 O -0.528810 1.344130 23 O -0.500656 1.235455 24 O -0.494693 0.988652 25 O -0.470845 1.372423 26 O -0.453104 1.130017 27 O -0.451436 1.557905 28 O -0.439867 1.455842 29 O -0.408475 1.373785 30 O -0.397518 1.222844 31 O -0.388488 1.335619 32 O -0.379547 1.737493 33 O -0.362664 1.575379 34 O -0.351198 2.032980 35 O -0.345837 1.372212 36 O -0.328538 2.080393 37 O -0.322527 1.473750 38 O -0.317248 1.376111 39 O -0.274659 1.485503 40 O -0.196482 1.364453 41 O -0.190494 1.731487 42 V -0.004619 1.485945 43 V 0.015438 1.609535 44 V 0.080997 0.915239 45 V 0.109302 1.687757 46 V 0.112671 1.183933 47 V 0.119632 0.934039 48 V 0.130581 1.027775 49 V 0.133837 1.168832 50 V 0.145633 1.769734 51 V 0.154502 1.476269 52 V 0.169643 1.340306 53 V 0.171667 1.165417 54 V 0.175182 1.481177 55 V 0.180025 1.674221 56 V 0.197234 1.279881 57 V 0.202994 1.210178 58 V 0.212480 2.247283 59 V 0.242898 1.377394 60 V 0.243186 1.426280 61 V 0.247894 1.298363 62 V 0.305767 1.659849 63 V 0.317428 1.461560 64 V 0.328687 1.784272 65 V 0.375837 2.420545 66 V 0.435520 1.974833 67 V 0.470773 1.835960 68 V 0.482679 1.849607 69 V 0.487314 1.724117 70 V 0.505721 1.943194 71 V 0.530399 2.091732 72 V 0.534067 2.106200 73 V 0.546810 2.682667 74 V 0.570179 2.010669 75 V 0.573647 2.105039 76 V 0.582504 1.893132 77 V 0.582924 2.332990 78 V 0.605967 2.037450 79 V 0.626442 1.941510 80 V 0.646685 2.544751 81 V 0.651714 2.585749 82 V 0.680279 2.396472 83 V 0.691786 2.207613 84 V 0.725473 2.419982 85 V 0.738150 2.502952 86 V 0.747169 2.102295 87 V 0.763057 2.595260 88 V 0.804865 2.689983 89 V 0.813064 2.493518 90 V 0.824717 2.635890 91 V 0.835675 2.550293 92 V 0.847790 2.543679 93 V 0.849117 2.717370 94 V 0.859071 2.467772 95 V 0.866604 2.758914 96 V 0.882257 2.476982 97 V 0.888050 2.763378 98 V 0.891084 2.716562 99 V 0.897242 2.421038 100 V 0.904014 2.640619 101 V 0.919511 2.645753 102 V 0.950527 2.581724 103 V 0.962278 2.723087 104 V 0.973358 2.502990 105 V 0.985627 2.700831 106 V 1.011399 2.627608 107 V 1.053424 2.444234 108 V 1.076038 2.863670 109 V 1.120497 2.669923 110 V 1.129634 2.449189 111 V 1.140317 2.491383 112 V 1.148062 2.912562 113 V 1.199620 2.731553 114 V 1.202982 2.410326 115 V 1.251504 2.442959 116 V 1.289981 2.612657 117 V 1.314386 3.089707 118 V 1.329295 2.513678 119 V 1.399949 2.550933 120 V 1.415016 2.593824 121 V 1.441414 2.613686 122 V 1.462984 2.614774 123 V 1.486748 2.665471 124 V 1.533156 2.751303 125 V 1.563716 2.815748 126 V 1.584186 2.784679 127 V 1.629028 2.826483 128 V 1.643966 2.794589 129 V 1.679964 2.875354 130 V 1.732394 2.883701 131 V 1.746853 2.873369 132 V 1.759818 3.108667 133 V 1.792105 3.008189 134 V 1.857985 3.081129 135 V 1.870926 3.167559 136 V 1.893762 3.375263 137 V 1.898642 3.266211 138 V 1.944172 3.272883 139 V 1.961277 3.454051 140 V 1.963128 3.439459 141 V 1.988855 3.731585 142 V 2.013050 3.677898 143 V 2.015438 3.675936 144 V 2.023251 3.500415 145 V 2.059173 3.569021 146 V 2.077802 3.498253 147 V 2.098824 3.469877 148 V 2.113579 3.535411 149 V 2.181325 3.674236 150 V 2.183848 3.631855 151 V 2.237796 3.551434 152 V 2.261876 3.625962 153 V 2.278069 3.580463 154 V 2.279574 3.533901 155 V 2.316253 3.724314 156 V 2.318615 3.591515 157 V 2.372372 3.754083 158 V 2.414578 3.847196 159 V 2.448590 3.809225 160 V 2.459868 3.795044 161 V 2.464088 3.874531 162 V 2.482316 3.840178 163 V 2.510859 4.035309 164 V 2.550496 3.953270 165 V 2.590774 4.382940 166 V 2.633670 4.414817 167 V 2.648715 4.252928 168 V 2.674122 4.230531 169 V 2.691913 4.389565 170 V 2.701481 4.314916 171 V 2.754706 4.306665 172 V 2.767683 4.287815 173 V 2.803432 4.638365 174 V 2.888625 4.501853 175 V 2.896658 4.659904 176 V 2.943391 4.756897 177 V 3.132744 4.935359 178 V 3.137586 4.878740 179 V 4.011972 10.924043 180 V 4.124223 10.773784 181 V 4.127731 10.127605 182 V 4.223144 10.318024 183 V 4.288321 10.231743 184 V 4.360761 10.435560 185 V 4.379897 10.329525 186 V 4.448623 10.394551 187 V 4.509003 10.502731 188 V 4.603254 10.567485 189 V 4.870922 11.529533 Total kinetic energy from orbitals= 4.958691326665D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RB3LYP|6-31G(d)|C9H12O2|WCC14|06-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1 |C,0.7850211568,0.7067869148,1.528485974|C,0.784858158,-0.7046588694,1 .5297156545|C,1.1074165852,-1.366398097,0.3591967107|C,2.1151450538,-0 .7798766065,-0.6075401066|C,2.1160872521,0.7777990528,-0.6082164353|C, 1.1080103211,1.3663783792,0.356879938|H,0.318057185,1.2471686331,2.348 040951|H,0.3179493786,-1.243529904,2.3502983685|H,0.9698410924,-2.4453 682876,0.3076006953|H,3.1123561673,-1.1414473892,-0.3211424941|H,3.113 3722869,1.1383724169,-0.3207970246|H,0.9707708124,2.4452931724,0.30335 97084|H,1.943152465,-1.1731605688,-1.6185130802|H,1.9458734038,1.17040 76276,-1.6197386396|C,-2.5786426405,0.0010412078,0.1737613386|C,-0.716 7595321,-0.6923991661,-0.8707723737|C,-0.7162898187,0.6909828321,-0.87 2263809|H,-2.8761498264,0.0023956207,1.2260967387|H,-0.3888909328,-1.3 479517908,-1.665869423|H,-0.3879475526,1.3444659082,-1.6688718252|H,-3 .4680089909,0.0006630156,-0.481208426|O,-1.7801479158,1.1446600898,-0. 0961149657|O,-1.7810981087,-1.1435001916,-0.0936914747||Version=EM64W- G09RevD.01|State=1-A|HF=-500.4905865|RMSD=2.807e-009|RMSF=1.779e-005|D ipole=0.0625022,-0.0006795,-0.4246363|Quadrupole=0.4495278,-1.7108321, 1.2613043,-0.002731,-2.1282993,0.0038517|PG=C01 [X(C9H12O2)]||@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 27 minutes 58.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:57:19 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Endo TS B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7850211568,0.7067869148,1.528485974 C,0,0.784858158,-0.7046588694,1.5297156545 C,0,1.1074165852,-1.366398097,0.3591967107 C,0,2.1151450538,-0.7798766065,-0.6075401066 C,0,2.1160872521,0.7777990528,-0.6082164353 C,0,1.1080103211,1.3663783792,0.356879938 H,0,0.318057185,1.2471686331,2.348040951 H,0,0.3179493786,-1.243529904,2.3502983685 H,0,0.9698410924,-2.4453682876,0.3076006953 H,0,3.1123561673,-1.1414473892,-0.3211424941 H,0,3.1133722869,1.1383724169,-0.3207970246 H,0,0.9707708124,2.4452931724,0.3033597084 H,0,1.943152465,-1.1731605688,-1.6185130802 H,0,1.9458734038,1.1704076276,-1.6197386396 C,0,-2.5786426405,0.0010412078,0.1737613386 C,0,-0.7167595321,-0.6923991661,-0.8707723737 C,0,-0.7162898187,0.6909828321,-0.872263809 H,0,-2.8761498264,0.0023956207,1.2260967387 H,0,-0.3888909328,-1.3479517908,-1.665869423 H,0,-0.3879475526,1.3444659082,-1.6688718252 H,0,-3.4680089909,0.0006630156,-0.481208426 O,0,-1.7801479158,1.1446600898,-0.0961149657 O,0,-1.7810981087,-1.1435001916,-0.0936914747 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3011 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4207 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4204 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3928 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5401 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7614 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1322 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5415 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7629 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.129 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6757 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0008 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.318 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9452 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 94.1778 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.4826 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8249 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.0625 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 110.1607 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.1867 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.9634 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.3208 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8252 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.1844 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.9634 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.0535 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 110.1683 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3242 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6628 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0013 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 97.3191 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9504 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 94.2002 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.4764 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5834 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5549 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5688 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.8891 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.888 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.2947 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.0508 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.5726 calculate D2E/DX2 analytically ! ! A39 A(3,16,23) 102.2805 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2512 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9485 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4575 calculate D2E/DX2 analytically ! ! A43 A(6,17,16) 107.0499 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 88.5905 calculate D2E/DX2 analytically ! ! A45 A(6,17,22) 102.2563 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2424 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.957 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4596 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8402 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8506 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0135 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -165.7657 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 165.7401 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0121 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -33.2943 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.1575 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 66.0285 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 161.0064 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.4583 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -99.6707 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.2806 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.1534 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -66.0179 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -161.0208 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.4548 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 99.6806 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -31.4927 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 89.3251 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -156.1054 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.2311 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.9511 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 47.6184 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 69.5666 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -169.6156 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) -55.0461 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 57.1109 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -174.1559 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) -57.3683 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -64.5653 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 64.1679 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -179.0446 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 178.2439 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) -53.0229 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) 63.7646 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0636 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.0981 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -124.2466 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.238 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0764 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 115.579 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 124.1093 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -115.7291 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) -0.0737 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 31.5889 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -172.1532 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) -69.4831 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -89.2199 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 67.038 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) 169.708 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,1) 156.2076 calculate D2E/DX2 analytically ! ! D51 D(14,5,6,12) -47.5345 calculate D2E/DX2 analytically ! ! D52 D(14,5,6,17) 55.1356 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) -57.0796 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,20) 174.1901 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,22) 57.3982 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) 64.588 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,20) -64.1423 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,22) 179.0658 calculate D2E/DX2 analytically ! ! D59 D(12,6,17,16) -178.2118 calculate D2E/DX2 analytically ! ! D60 D(12,6,17,20) 53.0579 calculate D2E/DX2 analytically ! ! D61 D(12,6,17,22) -63.734 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 136.0861 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -102.2282 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 17.2133 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -136.0748 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 102.2313 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -17.211 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,6) -0.0185 calculate D2E/DX2 analytically ! ! D69 D(3,16,17,20) 101.5667 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,22) -109.9026 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,6) -101.5844 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0007 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 148.5314 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,6) 109.8901 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -148.5247 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.006 calculate D2E/DX2 analytically ! ! D77 D(3,16,23,15) 123.7641 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 10.6843 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -141.6559 calculate D2E/DX2 analytically ! ! D80 D(6,17,22,15) -123.762 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -10.6912 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 141.6494 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785021 0.706787 1.528486 2 6 0 0.784858 -0.704659 1.529716 3 6 0 1.107417 -1.366398 0.359197 4 6 0 2.115145 -0.779877 -0.607540 5 6 0 2.116087 0.777799 -0.608216 6 6 0 1.108010 1.366378 0.356880 7 1 0 0.318057 1.247169 2.348041 8 1 0 0.317949 -1.243530 2.350298 9 1 0 0.969841 -2.445368 0.307601 10 1 0 3.112356 -1.141447 -0.321142 11 1 0 3.113372 1.138372 -0.320797 12 1 0 0.970771 2.445293 0.303360 13 1 0 1.943152 -1.173161 -1.618513 14 1 0 1.945873 1.170408 -1.619739 15 6 0 -2.578643 0.001041 0.173761 16 6 0 -0.716760 -0.692399 -0.870772 17 6 0 -0.716290 0.690983 -0.872264 18 1 0 -2.876150 0.002396 1.226097 19 1 0 -0.388891 -1.347952 -1.665869 20 1 0 -0.387948 1.344466 -1.668872 21 1 0 -3.468009 0.000663 -0.481208 22 8 0 -1.780148 1.144660 -0.096115 23 8 0 -1.781098 -1.143500 -0.093691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411446 0.000000 3 C 2.401931 1.382772 0.000000 4 C 2.922671 2.518568 1.514630 0.000000 5 C 2.518388 2.922432 2.559470 1.557676 0.000000 6 C 1.382767 2.401909 2.732778 2.559460 1.514614 7 H 1.087078 2.167300 3.377769 4.009226 3.491801 8 H 2.167318 1.087079 2.145423 3.491947 4.008975 9 H 3.385381 2.134913 1.088929 2.218798 3.541385 10 H 3.500512 3.005613 2.129142 1.098721 2.181392 11 H 3.004552 3.499020 3.280263 2.181366 1.098727 12 H 2.134910 3.385367 3.814548 3.541335 2.218841 13 H 3.844356 3.387106 2.155721 1.098326 2.203826 14 H 3.387306 3.844853 3.324843 2.203817 1.098313 15 C 3.694264 3.694558 3.935900 4.822023 4.822378 16 C 3.157453 2.831492 2.301025 2.845457 3.202411 17 C 2.831569 3.157652 3.012510 3.201645 2.845983 18 H 3.740559 3.741001 4.300455 5.374681 5.374792 19 H 3.975415 3.464575 2.517969 2.777223 3.451429 20 H 3.464908 3.975594 3.701075 3.450323 2.777821 21 H 4.756653 4.756908 4.848676 5.638866 5.639344 22 O 3.067760 3.555638 3.853667 4.374781 3.946832 23 O 3.555276 3.067925 2.932287 3.946767 4.375406 6 7 8 9 10 6 C 0.000000 7 H 2.145451 0.000000 8 H 3.377800 2.490700 0.000000 9 H 3.814568 4.268846 2.458046 0.000000 10 H 3.281205 4.542921 3.867263 2.585710 0.000000 11 H 2.129016 3.866306 4.541211 4.222891 2.279820 12 H 1.088924 2.458101 4.268905 4.890663 4.223872 13 H 3.323988 4.922650 4.289254 2.505147 1.746772 14 H 2.155792 4.289400 4.923253 4.212020 2.896844 15 C 3.935618 3.830300 3.830994 4.312142 5.825605 16 C 3.012554 3.897888 3.427778 2.702977 3.894337 17 C 2.301092 3.427766 3.898320 3.751242 4.280195 18 H 4.299944 3.607101 3.608106 4.650465 6.290034 19 H 3.701326 4.831760 4.079232 2.635348 3.756284 20 H 2.518341 4.079644 4.832157 4.484738 4.499807 21 H 4.848456 4.888019 4.888653 5.128333 6.680662 22 O 2.931863 3.222867 4.011284 4.540235 5.404953 23 O 3.853499 4.010462 3.223212 3.069782 4.898738 11 12 13 14 15 11 H 0.000000 12 H 2.586185 0.000000 13 H 2.897700 4.210977 0.000000 14 H 1.746805 2.504888 2.343570 0.000000 15 C 5.825560 4.311554 5.003761 5.005527 0.000000 16 C 4.280667 3.751194 2.804528 3.334758 2.244665 17 C 3.894944 2.702937 3.332349 2.806364 2.244671 18 H 6.289491 4.649515 5.718340 5.719697 1.093582 19 H 4.500764 4.485003 2.339064 3.434441 3.162125 20 H 3.757529 2.635836 3.431473 2.340818 3.162156 21 H 6.680920 5.127819 5.652609 5.654615 1.104517 22 O 4.898680 3.069003 4.642516 4.025584 1.420666 23 O 5.405031 4.539809 4.024426 4.644707 1.420417 16 17 18 19 20 16 C 0.000000 17 C 1.383383 0.000000 18 H 3.089104 3.089056 0.000000 19 H 1.081400 2.212296 4.046401 0.000000 20 H 2.212216 1.081403 4.046374 2.692420 0.000000 21 H 2.863821 2.863813 1.806984 3.564148 3.564145 22 O 2.259574 1.392847 2.062579 3.257735 2.109907 23 O 1.392898 2.259495 2.062536 2.109925 3.257612 21 22 23 21 H 0.000000 22 O 2.075067 0.000000 23 O 2.074837 2.288162 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 -0.813451 -0.705723 1.466756 2 6 0 -0.813703 0.705723 1.466808 3 6 0 -1.102922 1.366397 0.287011 4 6 0 -2.082508 0.778779 -0.707584 5 6 0 -2.083011 -0.778897 -0.706983 6 6 0 -1.102714 -1.366380 0.286966 7 1 0 -0.369908 -1.245288 2.299748 8 1 0 -0.370535 1.245412 2.299922 9 1 0 -0.964221 2.445364 0.238456 10 1 0 -3.087580 1.140295 -0.450050 11 1 0 -3.087991 -1.139524 -0.447824 12 1 0 -0.963713 -2.445299 0.238286 13 1 0 -1.881855 1.171275 -1.713569 14 1 0 -1.883909 -1.172294 -1.712910 15 6 0 2.587295 -0.000116 0.207933 16 6 0 0.755776 0.691913 -0.889862 17 6 0 0.755721 -0.691470 -0.890208 18 1 0 2.854666 -0.000510 1.268327 19 1 0 0.450543 1.346710 -1.694536 20 1 0 0.450410 -1.345710 -1.695310 21 1 0 3.494981 -0.000020 -0.421403 22 8 0 1.797131 -1.144192 -0.083651 23 8 0 1.797395 1.143970 -0.083118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533410 0.9990630 0.9274483 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537199883847 -1.333622853966 2.771766376946 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 -1.537199883847 -1.333622853966 2.771766376946 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 -1.537199883847 -1.333622853966 2.771766376946 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537199883847 -1.333622853966 2.771766376946 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537676237416 1.333624115161 2.771864547766 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.537676237416 1.333624115161 2.771864547766 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.537676237416 1.333624115161 2.771864547766 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537676237416 1.333624115161 2.771864547766 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084219969019 2.582116517003 0.542371903242 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084219969019 2.582116517003 0.542371903242 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084219969019 2.582116517003 0.542371903242 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084219969019 2.582116517003 0.542371903242 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935369646751 1.471678989169 -1.337140866633 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.935369646751 1.471678989169 -1.337140866633 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.935369646751 1.471678989169 -1.337140866633 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935369646751 1.471678989169 -1.337140866633 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.936320610136 -1.471901853642 -1.336004389291 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.936320610136 -1.471901853642 -1.336004389291 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.936320610136 -1.471901853642 -1.336004389291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.936320610136 -1.471901853642 -1.336004389291 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.083826533381 -2.582084567358 0.542287878494 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.083826533381 -2.582084567358 0.542287878494 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.083826533381 -2.582084567358 0.542287878494 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.083826533381 -2.582084567358 0.542287878494 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.699024741908 -2.353252980791 4.345894796471 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.699024741908 -2.353252980791 4.345894796471 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.700209738754 2.353486910861 4.346223566633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.700209738754 2.353486910861 4.346223566633 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.822113531086 4.621069194369 0.450617311862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.822113531086 4.621069194369 0.450617311862 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.834679750445 2.154845268561 -0.850470405497 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.834679750445 2.154845268561 -0.850470405497 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.835458085247 -2.153388151846 -0.846265081496 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.835458085247 -2.153388151846 -0.846265081496 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821153371227 -4.620945160095 0.450294990775 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.821153371227 -4.620945160095 0.450294990775 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.556190779673 2.213388485487 -3.238176808022 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 -3.556190779673 2.213388485487 -3.238176808022 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.560072338072 -2.215315293410 -3.236930106446 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 -3.560072338072 -2.215315293410 -3.236930106446 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889278846666 -0.000218272124 0.392936345611 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 4.889278846666 -0.000218272124 0.392936345611 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 4.889278846666 -0.000218272124 0.392936345611 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889278846666 -0.000218272124 0.392936345611 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428209842728 1.307525860533 -1.681596022449 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428209842728 1.307525860533 -1.681596022449 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428209842728 1.307525860533 -1.681596022449 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428209842728 1.307525860533 -1.681596022449 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428106658991 -1.306688839548 -1.682249575896 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 50 SP 3 bf 138 - 141 1.428106658991 -1.306688839548 -1.682249575896 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 51 SP 1 bf 142 - 145 1.428106658991 -1.306688839548 -1.682249575896 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428106658991 -1.306688839548 -1.682249575896 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 5.394536124067 -0.000963802260 2.396790158830 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 5.394536124067 -0.000963802260 2.396790158830 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851403018473 2.544912709187 -3.202209425877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851403018473 2.544912709187 -3.202209425877 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851152417362 -2.543022636766 -3.203671283400 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.851152417362 -2.543022636766 -3.203671283400 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.604557038494 -0.000037714980 -0.796336532571 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.604557038494 -0.000037714980 -0.796336532571 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396084778095 -2.162208928280 -0.158077833589 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 O22 Shell 62 SP 3 bf 161 - 164 3.396084778095 -2.162208928280 -0.158077833589 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 O22 Shell 63 SP 1 bf 165 - 168 3.396084778095 -2.162208928280 -0.158077833589 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396084778095 -2.162208928280 -0.158077833589 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396585088282 2.161790003320 -0.157069462411 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 O23 Shell 66 SP 3 bf 176 - 179 3.396585088282 2.161790003320 -0.157069462411 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 O23 Shell 67 SP 1 bf 180 - 183 3.396585088282 2.161790003320 -0.157069462411 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396585088282 2.161790003320 -0.157069462411 0.8000000000D+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 649.1431060502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 2\Endo TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757868. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586501 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 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= 6.72D-13 9.36D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.33D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16814 -10.28603 -10.23738 -10.23678 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00640 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43987 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37955 -0.36266 -0.35120 -0.34584 Alpha occ. eigenvalues -- -0.32854 -0.32253 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19049 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11963 0.13058 0.13384 0.14563 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17167 0.17518 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20299 0.21248 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32869 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48268 0.48731 0.50572 0.53040 Alpha virt. eigenvalues -- 0.53407 0.54681 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65171 Alpha virt. eigenvalues -- 0.68028 0.69179 0.72547 0.73815 0.74717 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81306 0.82472 0.83568 Alpha virt. eigenvalues -- 0.84779 0.84912 0.85907 0.86660 0.88226 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90401 0.91951 Alpha virt. eigenvalues -- 0.95053 0.96228 0.97336 0.98563 1.01140 Alpha virt. eigenvalues -- 1.05342 1.07604 1.12050 1.12963 1.14032 Alpha virt. eigenvalues -- 1.14806 1.19962 1.20298 1.25150 1.28998 Alpha virt. eigenvalues -- 1.31439 1.32929 1.39995 1.41502 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48675 1.53316 1.56372 1.58419 Alpha virt. eigenvalues -- 1.62903 1.64397 1.67996 1.73239 1.74685 Alpha virt. eigenvalues -- 1.75982 1.79211 1.85799 1.87093 1.89376 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98885 Alpha virt. eigenvalues -- 2.01305 2.01544 2.02325 2.05917 2.07780 Alpha virt. eigenvalues -- 2.09882 2.11358 2.18132 2.18385 2.23780 Alpha virt. eigenvalues -- 2.26188 2.27807 2.27957 2.31625 2.31862 Alpha virt. eigenvalues -- 2.37237 2.41458 2.44859 2.45987 2.46409 Alpha virt. eigenvalues -- 2.48232 2.51086 2.55050 2.59077 2.63367 Alpha virt. eigenvalues -- 2.64872 2.67412 2.69191 2.70148 2.75471 Alpha virt. eigenvalues -- 2.76768 2.80343 2.88863 2.89666 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13759 4.01197 4.12422 4.12773 Alpha virt. eigenvalues -- 4.22314 4.28832 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16814 -10.28603 -10.23738 -10.23678 1 1 C 1S -0.00001 0.00002 -0.00001 -0.00015 -0.00014 2 2S -0.00005 0.00006 -0.00003 -0.00021 -0.00033 3 2PX -0.00002 0.00007 -0.00004 -0.00009 -0.00005 4 2PY 0.00000 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00015 6 3S 0.00071 -0.00065 0.00056 0.00021 0.00042 7 3PX 0.00006 -0.00008 0.00004 0.00015 0.00041 8 3PY 0.00021 -0.00020 -0.00012 0.00017 0.00110 9 3PZ -0.00020 0.00026 -0.00013 -0.00011 0.00054 10 4XX -0.00003 0.00008 -0.00003 -0.00015 -0.00015 11 4YY -0.00001 0.00005 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00001 0.00003 0.00000 -0.00014 -0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 14 4XZ 0.00000 -0.00002 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00001 0.00000 0.00004 0.00000 16 2 C 1S 0.00003 -0.00001 -0.00001 -0.00016 0.00014 17 2S 0.00007 -0.00004 -0.00003 -0.00021 0.00032 18 2PX 0.00007 0.00000 -0.00004 -0.00009 0.00005 19 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 20 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 21 3S -0.00083 0.00050 0.00056 0.00021 -0.00042 22 3PX -0.00009 0.00004 0.00004 0.00015 -0.00041 23 3PY 0.00025 -0.00015 0.00012 -0.00019 0.00110 24 3PZ 0.00031 -0.00012 -0.00013 -0.00010 -0.00054 25 4XX 0.00009 -0.00001 -0.00003 -0.00015 0.00015 26 4YY 0.00005 0.00000 -0.00001 -0.00013 0.00013 27 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 28 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 29 4XZ -0.00002 0.00000 0.00002 -0.00003 0.00002 30 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 31 3 C 1S -0.00002 0.00000 0.00003 -0.00009 0.00024 32 2S -0.00014 -0.00001 0.00008 -0.00040 0.00093 33 2PX 0.00005 0.00002 0.00004 -0.00006 0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 36 3S 0.00103 -0.00008 -0.00054 0.00145 -0.00417 37 3PX -0.00012 -0.00009 -0.00018 0.00078 -0.00116 38 3PY -0.00042 0.00006 0.00038 -0.00028 0.00133 39 3PZ -0.00029 -0.00014 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ 0.00001 -0.00001 -0.00002 -0.00009 0.00009 45 4YZ 0.00002 0.00001 0.00002 0.00000 -0.00001 46 4 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00005 47 2S 0.00013 -0.00001 -0.00005 -0.00009 0.00007 48 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 49 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 50 2PZ -0.00002 0.00000 0.00000 0.00005 0.00002 51 3S -0.00095 0.00011 0.00003 0.00021 0.00052 52 3PX -0.00046 0.00010 0.00022 0.00031 -0.00031 53 3PY 0.00008 -0.00015 -0.00017 0.00004 -0.00019 54 3PZ -0.00017 -0.00002 0.00006 -0.00029 0.00051 55 4XX 0.00001 -0.00001 -0.00002 -0.00005 0.00005 56 4YY 0.00003 0.00001 -0.00003 -0.00005 0.00004 57 4ZZ 0.00002 0.00000 -0.00002 -0.00003 0.00003 58 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 59 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 60 4YZ 0.00000 0.00000 -0.00002 0.00002 -0.00005 61 5 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 62 2S -0.00005 0.00012 -0.00005 -0.00009 -0.00007 63 2PX -0.00002 0.00000 -0.00004 -0.00012 -0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 65 2PZ 0.00000 -0.00002 0.00000 0.00005 -0.00002 66 3S 0.00037 -0.00089 0.00003 0.00021 -0.00051 67 3PX 0.00022 -0.00042 0.00022 0.00030 0.00031 68 3PY 0.00017 -0.00004 0.00017 -0.00004 -0.00019 69 3PZ 0.00003 -0.00017 0.00006 -0.00028 -0.00052 70 4XX -0.00001 0.00001 -0.00002 -0.00005 -0.00006 71 4YY 0.00000 0.00003 -0.00003 -0.00005 -0.00005 72 4ZZ 0.00000 0.00002 -0.00002 -0.00003 -0.00003 73 4XY 0.00001 0.00001 0.00000 -0.00003 0.00001 74 4XZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 75 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 76 6 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 77 2S 0.00003 -0.00013 0.00008 -0.00039 -0.00094 78 2PX 0.00000 0.00005 0.00004 -0.00006 -0.00005 79 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 80 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 81 3S -0.00036 0.00097 -0.00054 0.00140 0.00419 82 3PX -0.00005 -0.00014 -0.00018 0.00077 0.00117 83 3PY -0.00017 0.00039 -0.00038 0.00027 0.00134 84 3PZ -0.00005 -0.00032 -0.00029 -0.00005 0.00027 85 4XX -0.00001 0.00003 0.00004 -0.00002 -0.00012 86 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00029 87 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 88 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 89 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 90 4YZ -0.00001 -0.00002 -0.00002 0.00000 -0.00001 91 7 H 1S -0.00002 0.00004 -0.00003 0.00005 -0.00002 92 2S 0.00003 -0.00005 -0.00005 -0.00014 -0.00013 93 8 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 94 2S -0.00006 0.00002 -0.00005 -0.00014 0.00013 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 96 2S 0.00007 -0.00001 -0.00012 -0.00011 0.00006 97 10 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 98 2S -0.00009 0.00004 0.00011 0.00032 -0.00036 99 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 100 2S 0.00007 -0.00007 0.00011 0.00031 0.00036 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S -0.00002 0.00006 -0.00012 -0.00010 -0.00006 103 13 H 1S 0.00007 -0.00001 -0.00002 -0.00003 0.00004 104 2S -0.00003 0.00001 0.00007 -0.00037 0.00026 105 14 H 1S -0.00003 0.00006 -0.00002 -0.00003 -0.00004 106 2S 0.00001 -0.00002 0.00007 -0.00036 -0.00027 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00022 0.00029 0.04865 -0.00053 0.00000 109 2PX -0.00016 -0.00022 -0.00093 -0.00014 0.00000 110 2PY 0.00035 -0.00026 0.00000 0.00000 0.00006 111 2PZ -0.00004 -0.00006 -0.00040 -0.00001 0.00000 112 3S -0.00167 -0.00221 -0.01346 0.00269 0.00002 113 3PX 0.00049 0.00065 0.00021 -0.00125 -0.00001 114 3PY -0.00094 0.00071 0.00000 0.00000 0.00003 115 3PZ 0.00007 0.00009 0.00041 -0.00115 -0.00001 116 4XX 0.00009 0.00012 -0.00874 0.00017 0.00000 117 4YY 0.00023 0.00030 -0.00875 0.00004 0.00000 118 4ZZ 0.00002 0.00002 -0.00880 -0.00009 0.00000 119 4XY -0.00015 0.00011 0.00000 0.00000 0.00004 120 4XZ 0.00003 0.00004 0.00006 0.00017 0.00000 121 4YZ -0.00005 0.00004 0.00000 0.00000 0.00006 122 16 C 1S 0.00001 -0.00001 -0.00012 0.70640 -0.69798 123 2S 0.00027 0.00010 -0.00037 0.03482 -0.03540 124 2PX 0.00026 -0.00002 0.00006 0.00042 -0.00032 125 2PY 0.00015 0.00005 0.00013 0.00028 0.00007 126 2PZ 0.00023 0.00000 0.00003 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0.00012 -0.00634 -0.00615 147 4YY -0.00012 0.00008 -0.00003 -0.00639 -0.00594 148 4ZZ -0.00005 0.00004 -0.00006 -0.00631 -0.00611 149 4XY -0.00001 -0.00007 0.00004 -0.00009 0.00004 150 4XZ -0.00002 0.00007 0.00017 0.00019 0.00021 151 4YZ -0.00002 -0.00007 -0.00001 0.00008 0.00001 152 18 H 1S 0.00010 0.00013 -0.00017 -0.00001 0.00000 153 2S 0.00008 0.00011 0.00248 0.00023 0.00000 154 19 H 1S 0.00008 0.00008 0.00006 -0.00027 0.00008 155 2S -0.00001 0.00010 0.00031 0.00163 -0.00088 156 20 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 157 2S 0.00010 0.00002 0.00031 0.00162 0.00090 158 21 H 1S 0.00008 0.00010 -0.00010 -0.00021 0.00000 159 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 160 22 O 1S -0.13757 0.98313 -0.00006 -0.00003 -0.00013 161 2S -0.00349 0.02551 0.00005 0.00011 -0.00031 162 2PX 0.00003 -0.00012 -0.00010 0.00010 0.00007 163 2PY -0.00014 0.00086 0.00000 0.00004 -0.00003 164 2PZ 0.00004 -0.00031 -0.00005 0.00003 0.00003 165 3S -0.00208 0.01299 0.00094 -0.00010 0.00324 166 3PX 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0.01271 122 16 C 1S 1.99220 123 2S 0.70369 124 2PX 0.60641 125 2PY 0.75461 126 2PZ 0.64388 127 3S 0.48906 128 3PX 0.27366 129 3PY 0.17607 130 3PZ 0.24786 131 4XX -0.00673 132 4YY 0.00492 133 4ZZ -0.00148 134 4XY 0.01211 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70367 139 2PX 0.60644 140 2PY 0.75455 141 2PZ 0.64397 142 3S 0.48906 143 3PX 0.27369 144 3PY 0.17606 145 3PZ 0.24783 146 4XX -0.00673 147 4YY 0.00491 148 4ZZ -0.00146 149 4XY 0.01212 150 4XZ 0.01182 151 4YZ 0.01347 152 18 H 1S 0.54105 153 2S 0.30639 154 19 H 1S 0.52886 155 2S 0.31105 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54065 159 2S 0.33331 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90464 163 2PY 0.96619 164 2PZ 1.04400 165 3S 1.01134 166 3PX 0.48638 167 3PY 0.56113 168 3PZ 0.60064 169 4XX 0.00298 170 4YY -0.00141 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90467 178 2PY 0.96623 179 2PZ 1.04403 180 3S 1.01126 181 3PX 0.48637 182 3PY 0.56107 183 3PZ 0.60066 184 4XX 0.00299 185 4YY -0.00141 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863831 0.513824 -0.040444 -0.030129 -0.024799 0.567544 2 C 0.513824 4.863717 0.567591 -0.024795 -0.030108 -0.040463 3 C -0.040444 0.567591 4.996715 0.371247 -0.035100 -0.023075 4 C -0.030129 -0.024795 0.371247 5.075126 0.329146 -0.035083 5 C -0.024799 -0.030108 -0.035100 0.329146 5.075061 0.371225 6 C 0.567544 -0.040463 -0.023075 -0.035083 0.371225 4.996759 7 H 0.366956 -0.050071 0.005862 -0.000116 0.005622 -0.049077 8 H -0.050073 0.366953 -0.049077 0.005622 -0.000117 0.005864 9 H 0.007059 -0.038389 0.361724 -0.053196 0.005215 0.000197 10 H 0.001823 -0.005795 -0.034276 0.368631 -0.035145 0.002211 11 H -0.005817 0.001832 0.002200 -0.035159 0.368644 -0.034303 12 H -0.038392 0.007059 0.000197 0.005215 -0.053189 0.361732 13 H 0.000900 0.003487 -0.037733 0.356893 -0.028741 0.001624 14 H 0.003492 0.000898 0.001634 -0.028745 0.356927 -0.037688 15 C 0.002093 0.002091 0.001060 0.000003 0.000003 0.001062 16 C -0.027145 -0.014273 0.108683 -0.016330 -0.008677 -0.005092 17 C -0.014271 -0.027132 -0.005109 -0.008678 -0.016330 0.108671 18 H -0.000028 -0.000028 0.000224 -0.000003 -0.000003 0.000224 19 H 0.001156 -0.000242 -0.025390 -0.002075 0.000178 0.001566 20 H -0.000242 0.001154 0.001567 0.000176 -0.002056 -0.025373 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 22 O 0.001625 0.002492 -0.000063 0.000171 0.000368 -0.020450 23 O 0.002496 0.001625 -0.020435 0.000366 0.000172 -0.000064 7 8 9 10 11 12 1 C 0.366956 -0.050073 0.007059 0.001823 -0.005817 -0.038392 2 C -0.050071 0.366953 -0.038389 -0.005795 0.001832 0.007059 3 C 0.005862 -0.049077 0.361724 -0.034276 0.002200 0.000197 4 C -0.000116 0.005622 -0.053196 0.368631 -0.035159 0.005215 5 C 0.005622 -0.000117 0.005215 -0.035145 0.368644 -0.053189 6 C -0.049077 0.005864 0.000197 0.002211 -0.034303 0.361732 7 H 0.612038 -0.007056 -0.000146 -0.000001 -0.000064 -0.007911 8 H -0.007056 0.612046 -0.007912 -0.000064 -0.000002 -0.000146 9 H -0.000146 -0.007912 0.610166 -0.000547 -0.000109 -0.000003 10 H -0.000001 -0.000064 -0.000547 0.601473 -0.010677 -0.000109 11 H -0.000064 -0.000002 -0.000109 -0.010677 0.601476 -0.000538 12 H -0.007911 -0.000146 -0.000003 -0.000109 -0.000538 0.610151 13 H 0.000016 -0.000185 -0.001205 -0.043458 0.004715 -0.000165 14 H -0.000185 0.000016 -0.000165 0.004706 -0.043446 -0.001218 15 C 0.000109 0.000109 -0.000074 0.000000 0.000000 -0.000074 16 C 0.000247 0.000047 -0.008926 0.002107 0.000388 0.000944 17 C 0.000047 0.000247 0.000944 0.000389 0.002106 -0.008925 18 H 0.000088 0.000088 0.000003 0.000000 0.000000 0.000003 19 H 0.000012 -0.000105 0.000008 -0.000275 0.000014 -0.000045 20 H -0.000105 0.000012 -0.000045 0.000014 -0.000275 0.000006 21 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 22 O 0.000455 -0.000013 -0.000014 -0.000001 -0.000024 0.000695 23 O -0.000013 0.000454 0.000694 -0.000024 -0.000001 -0.000014 13 14 15 16 17 18 1 C 0.000900 0.003492 0.002093 -0.027145 -0.014271 -0.000028 2 C 0.003487 0.000898 0.002091 -0.014273 -0.027132 -0.000028 3 C -0.037733 0.001634 0.001060 0.108683 -0.005109 0.000224 4 C 0.356893 -0.028745 0.000003 -0.016330 -0.008678 -0.000003 5 C -0.028741 0.356927 0.000003 -0.008677 -0.016330 -0.000003 6 C 0.001624 -0.037688 0.001062 -0.005092 0.108671 0.000224 7 H 0.000016 -0.000185 0.000109 0.000247 0.000047 0.000088 8 H -0.000185 0.000016 0.000109 0.000047 0.000247 0.000088 9 H -0.001205 -0.000165 -0.000074 -0.008926 0.000944 0.000003 10 H -0.043458 0.004706 0.000000 0.002107 0.000389 0.000000 11 H 0.004715 -0.043446 0.000000 0.000388 0.002106 0.000000 12 H -0.000165 -0.001218 -0.000074 0.000944 -0.008925 0.000003 13 H 0.625302 -0.011486 -0.000011 -0.005301 0.000465 -0.000001 14 H -0.011486 0.625200 -0.000011 0.000463 -0.005277 -0.000001 15 C -0.000011 -0.000011 4.653347 -0.062507 -0.062490 0.370040 16 C -0.005301 0.000463 -0.062507 4.925757 0.511407 0.005082 17 C 0.000465 -0.005277 -0.062490 0.511407 4.925718 0.005081 18 H -0.000001 -0.000001 0.370040 0.005082 0.005081 0.603171 19 H 0.007928 -0.000509 0.005511 0.363404 -0.045540 -0.000316 20 H -0.000512 0.007897 0.005511 -0.045550 0.363428 -0.000316 21 H 0.000001 0.000001 0.344943 0.005053 0.005053 -0.067673 22 O -0.000004 0.000142 0.265614 -0.040886 0.232663 -0.034099 23 O 0.000143 -0.000004 0.265705 0.232670 -0.040891 -0.034103 19 20 21 22 23 1 C 0.001156 -0.000242 0.000173 0.001625 0.002496 2 C -0.000242 0.001154 0.000173 0.002492 0.001625 3 C -0.025390 0.001567 -0.000104 -0.000063 -0.020435 4 C -0.002075 0.000176 0.000003 0.000171 0.000366 5 C 0.000178 -0.002056 0.000003 0.000368 0.000172 6 C 0.001566 -0.025373 -0.000104 -0.020450 -0.000064 7 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 8 H -0.000105 0.000012 0.000002 -0.000013 0.000454 9 H 0.000008 -0.000045 0.000000 -0.000014 0.000694 10 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 11 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 12 H -0.000045 0.000006 0.000000 0.000695 -0.000014 13 H 0.007928 -0.000512 0.000001 -0.000004 0.000143 14 H -0.000509 0.007897 0.000001 0.000142 -0.000004 15 C 0.005511 0.005511 0.344943 0.265614 0.265705 16 C 0.363404 -0.045550 0.005053 -0.040886 0.232670 17 C -0.045540 0.363428 0.005053 0.232663 -0.040891 18 H -0.000316 -0.000316 -0.067673 -0.034099 -0.034103 19 H 0.566917 -0.000243 0.000719 0.002095 -0.034858 20 H -0.000243 0.566930 0.000719 -0.034866 0.002096 21 H 0.000719 0.000719 0.685895 -0.050435 -0.050466 22 O 0.002095 -0.034866 -0.050435 8.198923 -0.045995 23 O -0.034858 0.002096 -0.050466 -0.045995 8.198793 Mulliken charges: 1 1 C -0.101634 2 C -0.101599 3 C -0.147898 4 C -0.278293 5 C -0.278300 6 C -0.147905 7 H 0.123292 8 H 0.123292 9 H 0.124719 10 H 0.149018 11 H 0.149038 12 H 0.124726 13 H 0.127330 14 H 0.127358 15 C 0.207961 16 C 0.078435 17 C 0.078425 18 H 0.152564 19 H 0.160092 20 H 0.160072 21 H 0.126043 22 O -0.478392 23 O -0.478345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021658 2 C 0.021693 3 C -0.023179 4 C -0.001946 5 C -0.001904 6 C -0.023179 15 C 0.486568 16 C 0.238528 17 C 0.238497 22 O -0.478392 23 O -0.478345 APT charges: 1 1 C -0.068152 2 C -0.067999 3 C 0.096340 4 C 0.094287 5 C 0.094281 6 C 0.096430 7 H 0.007982 8 H 0.007983 9 H -0.023358 10 H -0.051905 11 H -0.051934 12 H -0.023341 13 H -0.045931 14 H -0.045900 15 C 0.812909 16 C 0.311656 17 C 0.311532 18 H -0.052801 19 H 0.010311 20 H 0.010300 21 H -0.128375 22 O -0.647049 23 O -0.647266 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060170 2 C -0.060016 3 C 0.072982 4 C -0.003549 5 C -0.003553 6 C 0.073089 15 C 0.631733 16 C 0.321967 17 C 0.321832 22 O -0.647049 23 O -0.647266 Electronic spatial extent (au): = 1485.1581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1280 Y= 0.0008 Z= -1.0834 Tot= 1.0909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5601 YY= -66.3035 ZZ= -62.1435 XY= -0.0004 XZ= 2.8268 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4423 YY= -2.3011 ZZ= 1.8589 XY= -0.0004 XZ= 2.8268 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7625 YYY= 0.0051 ZZZ= -0.9094 XYY= -4.0802 XXY= -0.0007 XXZ= 0.4519 XZZ= 11.0217 YZZ= -0.0017 YYZ= -2.8071 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8750 YYYY= -453.5259 ZZZZ= -374.8427 XXXY= -0.0111 XXXZ= 18.8518 YYYX= -0.0006 YYYZ= -0.0003 ZZZX= 10.3946 ZZZY= 0.0134 XXYY= -281.2169 XXZZ= -255.2283 YYZZ= -134.5040 XXYZ= -0.0086 YYXZ= 1.1896 ZZXY= -0.0003 N-N= 6.491431060502D+02 E-N=-2.463393749875D+03 KE= 4.958691319231D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168160 29.026277 2 O -19.168143 29.026342 3 O -10.286026 15.888300 4 O -10.237383 15.880865 5 O -10.236776 15.892190 6 O -10.185786 15.881682 7 O -10.185615 15.887771 8 O -10.185000 15.890365 9 O -10.184978 15.886043 10 O -10.169178 15.876566 11 O -10.168688 15.886137 12 O -1.102097 2.290497 13 O -1.006401 2.783786 14 O -0.830583 1.393775 15 O -0.761112 1.732910 16 O -0.735991 1.473510 17 O -0.729961 1.511907 18 O -0.641462 1.871428 19 O -0.607862 1.697454 20 O -0.606739 1.504426 21 O -0.585293 1.405900 22 O -0.528810 1.344130 23 O -0.500656 1.235455 24 O -0.494693 0.988652 25 O -0.470845 1.372423 26 O -0.453104 1.130017 27 O -0.451436 1.557905 28 O -0.439867 1.455842 29 O -0.408475 1.373785 30 O -0.397518 1.222844 31 O -0.388488 1.335619 32 O -0.379547 1.737492 33 O -0.362664 1.575378 34 O -0.351198 2.032980 35 O -0.345837 1.372212 36 O -0.328538 2.080394 37 O -0.322527 1.473750 38 O -0.317248 1.376111 39 O -0.274659 1.485503 40 O -0.196482 1.364453 41 O -0.190494 1.731487 42 V -0.004619 1.485945 43 V 0.015438 1.609535 44 V 0.080997 0.915239 45 V 0.109302 1.687757 46 V 0.112671 1.183934 47 V 0.119632 0.934039 48 V 0.130581 1.027775 49 V 0.133837 1.168832 50 V 0.145633 1.769735 51 V 0.154502 1.476269 52 V 0.169643 1.340306 53 V 0.171667 1.165416 54 V 0.175182 1.481177 55 V 0.180025 1.674221 56 V 0.197234 1.279881 57 V 0.202994 1.210178 58 V 0.212480 2.247283 59 V 0.242898 1.377394 60 V 0.243186 1.426280 61 V 0.247894 1.298362 62 V 0.305767 1.659849 63 V 0.317428 1.461560 64 V 0.328687 1.784272 65 V 0.375837 2.420545 66 V 0.435520 1.974833 67 V 0.470773 1.835960 68 V 0.482679 1.849607 69 V 0.487314 1.724117 70 V 0.505721 1.943194 71 V 0.530399 2.091734 72 V 0.534067 2.106197 73 V 0.546810 2.682667 74 V 0.570179 2.010669 75 V 0.573647 2.105039 76 V 0.582504 1.893133 77 V 0.582924 2.332990 78 V 0.605967 2.037450 79 V 0.626442 1.941510 80 V 0.646685 2.544751 81 V 0.651714 2.585749 82 V 0.680279 2.396472 83 V 0.691786 2.207613 84 V 0.725473 2.419982 85 V 0.738150 2.502952 86 V 0.747169 2.102295 87 V 0.763057 2.595260 88 V 0.804865 2.689983 89 V 0.813064 2.493518 90 V 0.824717 2.635889 91 V 0.835675 2.550293 92 V 0.847790 2.543679 93 V 0.849117 2.717370 94 V 0.859071 2.467772 95 V 0.866604 2.758914 96 V 0.882257 2.476982 97 V 0.888050 2.763378 98 V 0.891084 2.716562 99 V 0.897242 2.421038 100 V 0.904014 2.640619 101 V 0.919511 2.645753 102 V 0.950527 2.581724 103 V 0.962278 2.723087 104 V 0.973358 2.502990 105 V 0.985627 2.700831 106 V 1.011399 2.627608 107 V 1.053424 2.444234 108 V 1.076038 2.863670 109 V 1.120498 2.669924 110 V 1.129634 2.449189 111 V 1.140317 2.491383 112 V 1.148062 2.912562 113 V 1.199620 2.731553 114 V 1.202982 2.410326 115 V 1.251504 2.442959 116 V 1.289981 2.612657 117 V 1.314386 3.089707 118 V 1.329295 2.513678 119 V 1.399949 2.550933 120 V 1.415016 2.593824 121 V 1.441414 2.613686 122 V 1.462984 2.614774 123 V 1.486748 2.665471 124 V 1.533156 2.751303 125 V 1.563716 2.815749 126 V 1.584186 2.784679 127 V 1.629028 2.826483 128 V 1.643966 2.794589 129 V 1.679964 2.875354 130 V 1.732394 2.883701 131 V 1.746853 2.873369 132 V 1.759818 3.108667 133 V 1.792105 3.008189 134 V 1.857985 3.081129 135 V 1.870926 3.167559 136 V 1.893762 3.375263 137 V 1.898642 3.266211 138 V 1.944172 3.272883 139 V 1.961277 3.454051 140 V 1.963128 3.439459 141 V 1.988855 3.731585 142 V 2.013050 3.677898 143 V 2.015438 3.675936 144 V 2.023251 3.500415 145 V 2.059173 3.569021 146 V 2.077802 3.498253 147 V 2.098824 3.469877 148 V 2.113579 3.535411 149 V 2.181325 3.674236 150 V 2.183848 3.631855 151 V 2.237796 3.551434 152 V 2.261876 3.625962 153 V 2.278069 3.580463 154 V 2.279574 3.533901 155 V 2.316253 3.724314 156 V 2.318615 3.591515 157 V 2.372372 3.754083 158 V 2.414578 3.847196 159 V 2.448590 3.809225 160 V 2.459868 3.795044 161 V 2.464088 3.874531 162 V 2.482316 3.840178 163 V 2.510859 4.035309 164 V 2.550496 3.953270 165 V 2.590774 4.382940 166 V 2.633670 4.414817 167 V 2.648715 4.252928 168 V 2.674122 4.230531 169 V 2.691913 4.389565 170 V 2.701481 4.314916 171 V 2.754706 4.306665 172 V 2.767683 4.287815 173 V 2.803432 4.638365 174 V 2.888625 4.501853 175 V 2.896658 4.659904 176 V 2.943391 4.756897 177 V 3.132744 4.935360 178 V 3.137586 4.878739 179 V 4.011972 10.924043 180 V 4.124223 10.773784 181 V 4.127731 10.127605 182 V 4.223144 10.318024 183 V 4.288321 10.231742 184 V 4.360761 10.435560 185 V 4.379897 10.329525 186 V 4.448623 10.394551 187 V 4.509003 10.502731 188 V 4.603254 10.567485 189 V 4.870922 11.529533 Total kinetic energy from orbitals= 4.958691319231D+02 Exact polarizability: 113.353 -0.002 96.188 -1.766 -0.002 95.222 Approx polarizability: 162.473 0.000 176.004 -16.887 -0.003 166.130 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9036 -6.3204 -4.5856 -4.1810 -0.0008 0.0002 Low frequencies --- 0.0004 65.9082 110.8159 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1887766 6.7582258 5.4802103 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 -- -520.9036 65.8974 110.8150 Red. masses -- 7.0581 3.4208 2.2852 Frc consts -- 1.1284 0.0088 0.0165 IR Inten -- 0.5124 0.3404 1.2951 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 2 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 3 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 4 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 6 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 7 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.03 8 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.10 0.00 -0.03 9 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 10 1 0.06 0.02 0.15 0.01 0.01 0.33 -0.01 0.00 0.08 11 1 0.06 -0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 12 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 13 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 14 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 15 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 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 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.55 0.00 0.35 19 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 0.01 0.00 0.03 0.00 0.13 0.00 0.62 22 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8641 162.6471 167.4565 Red. masses -- 4.4031 2.6025 4.6680 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0285 0.0362 1.0757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.04 -0.03 0.09 0.03 0.22 0.00 -0.13 2 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 0.22 0.00 -0.13 3 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 5 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 6 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 7 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 8 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 9 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 10 1 0.20 0.18 -0.12 -0.10 -0.18 0.39 -0.05 0.00 0.14 11 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 12 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 13 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 17 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 19 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 20 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 21 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.25 22 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 23 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 7 8 9 A A A Frequencies -- 232.5792 264.5578 391.1247 Red. masses -- 4.1730 4.1080 3.2717 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0753 0.7804 3.5653 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 2 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 4 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 5 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 6 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 7 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 8 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 9 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 10 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 11 1 -0.02 0.21 0.30 0.18 0.01 -0.28 -0.05 -0.02 -0.30 12 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 13 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 16 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.10 0.00 0.17 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 18 1 0.00 0.12 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 19 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 20 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 21 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 10 11 12 A A A Frequencies -- 527.5106 549.2886 582.5594 Red. masses -- 3.2837 5.4810 3.8354 Frc consts -- 0.5384 0.9743 0.7669 IR Inten -- 3.0235 0.0082 1.1372 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 2 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.02 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.04 4 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 5 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 6 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 7 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 8 1 -0.52 0.08 0.21 0.04 0.02 0.31 0.28 0.01 -0.09 9 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 10 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 11 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 12 1 0.04 0.00 -0.02 0.09 0.07 0.09 0.04 0.03 0.02 13 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 14 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 16 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 17 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 19 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 20 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 21 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 22 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 23 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 13 14 15 A A A Frequencies -- 597.3783 700.9952 744.6400 Red. masses -- 5.4917 1.1695 6.5842 Frc consts -- 1.1547 0.3386 2.1510 IR Inten -- 2.4069 19.8451 1.5271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 2 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 3 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 4 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 5 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 6 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 7 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 8 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 9 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 10 1 0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 11 1 0.09 0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 12 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 13 1 -0.08 -0.04 0.05 0.00 0.02 0.00 0.06 -0.02 0.01 14 1 -0.09 0.04 0.05 0.00 -0.02 0.00 0.06 0.02 0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 16 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 17 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 18 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 19 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 0.01 0.27 0.13 20 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 21 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 22 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.1970 817.5818 818.3497 Red. masses -- 1.1467 1.6002 1.5558 Frc consts -- 0.4123 0.6302 0.6139 IR Inten -- 15.4435 1.1125 26.4984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 0.01 0.00 0.03 2 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 -0.01 0.00 -0.03 3 6 -0.01 0.04 0.01 0.03 0.06 -0.02 0.01 0.00 -0.01 4 6 -0.02 0.02 0.03 0.06 -0.02 0.00 0.04 0.00 0.01 5 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 -0.04 0.00 -0.01 6 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 -0.01 0.00 0.01 7 1 0.27 0.08 -0.09 0.28 0.01 -0.07 0.13 0.05 0.00 8 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 -0.13 0.05 0.00 9 1 0.12 0.02 -0.03 -0.49 0.14 0.29 0.03 0.00 -0.02 10 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 0.07 0.02 0.11 11 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 -0.07 0.02 -0.11 12 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 -0.03 0.00 0.02 13 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 -0.06 0.02 0.00 14 1 0.19 0.10 0.02 0.10 -0.02 0.04 0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 0.12 -0.07 0.03 17 6 -0.01 -0.02 0.00 0.02 0.04 0.01 -0.12 -0.07 -0.03 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 19 1 0.38 -0.18 -0.33 0.00 0.02 -0.04 -0.40 0.20 0.48 20 1 0.38 0.18 -0.33 0.00 0.02 0.04 0.40 0.20 -0.48 21 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.11 0.00 22 8 0.00 -0.01 0.00 0.03 -0.03 0.02 0.01 0.03 0.01 23 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 -0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 837.5862 849.3782 866.8480 Red. masses -- 1.9901 1.6205 3.8500 Frc consts -- 0.8226 0.6888 1.7045 IR Inten -- 0.6372 1.7950 11.9591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 2 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 3 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 4 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 5 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 6 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 7 1 -0.09 -0.02 -0.04 0.26 -0.01 -0.19 -0.14 -0.01 0.05 8 1 -0.09 0.02 -0.05 0.26 0.01 -0.18 0.14 -0.01 -0.05 9 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 10 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 11 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 12 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 13 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 20 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 21 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8760 961.4497 961.7365 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6560 0.1793 0.7909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.12 0.04 -0.03 2 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.01 -0.10 0.00 4 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 -0.07 0.04 -0.01 5 6 0.10 -0.04 0.11 0.02 0.04 0.01 0.07 0.04 0.01 6 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.02 -0.10 0.00 7 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 0.54 0.12 -0.32 8 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 -0.53 0.12 0.32 9 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.04 -0.11 -0.11 10 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 11 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 12 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.05 -0.11 0.11 13 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.04 0.01 -0.01 20 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.00 0.01 21 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.0728 1008.1329 1016.8190 Red. masses -- 3.5432 1.7772 5.8246 Frc consts -- 1.9726 1.0642 3.5482 IR Inten -- 62.0023 6.3544 2.3237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 2 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 3 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 4 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 5 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 6 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 7 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 8 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 9 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.11 -0.05 0.04 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 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 12 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 13 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 14 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 16 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 17 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 18 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 19 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.23 0.12 -0.13 20 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 21 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 22 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 23 8 0.05 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1024.9299 1051.8511 1072.3573 Red. masses -- 2.8534 2.0158 1.8903 Frc consts -- 1.7660 1.3140 1.2807 IR Inten -- 4.6169 5.3988 82.5947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 0.04 -0.02 0.05 0.01 0.03 -0.01 2 6 0.01 0.12 0.13 -0.04 -0.02 -0.05 0.01 -0.03 -0.01 3 6 0.04 0.14 -0.04 0.08 0.04 -0.04 -0.04 0.01 0.01 4 6 -0.03 -0.15 -0.05 -0.10 -0.01 0.14 0.01 -0.01 0.01 5 6 -0.03 0.15 -0.05 0.10 -0.01 -0.14 0.01 0.01 0.01 6 6 0.04 -0.13 -0.04 -0.08 0.04 0.04 -0.04 -0.01 0.01 7 1 0.17 -0.11 0.07 0.06 -0.02 0.04 -0.03 0.10 0.05 8 1 0.17 0.11 0.07 -0.06 -0.02 -0.04 -0.03 -0.10 0.05 9 1 -0.19 0.16 -0.33 -0.12 0.07 0.08 0.13 -0.02 -0.06 10 1 -0.04 -0.18 -0.05 -0.21 0.05 -0.40 -0.05 -0.14 -0.04 11 1 -0.04 0.18 -0.05 0.21 0.05 0.40 -0.05 0.14 -0.04 12 1 -0.19 -0.16 -0.33 0.12 0.07 -0.08 0.13 0.02 -0.06 13 1 -0.18 -0.30 -0.14 0.40 -0.13 0.19 0.02 0.05 0.04 14 1 -0.18 0.30 -0.14 -0.40 -0.13 -0.19 0.02 -0.05 0.04 15 6 0.03 0.00 0.02 0.00 -0.01 0.00 -0.14 0.00 -0.01 16 6 -0.02 0.02 -0.03 0.03 -0.01 0.01 -0.06 0.10 -0.05 17 6 -0.02 -0.02 -0.03 -0.03 -0.01 -0.01 -0.06 -0.10 -0.05 18 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 19 1 -0.05 0.10 0.04 0.01 0.01 0.03 0.28 0.52 0.16 20 1 -0.05 -0.10 0.04 -0.01 0.01 -0.03 0.27 -0.52 0.16 21 1 0.03 0.00 0.01 0.00 0.04 0.00 -0.20 0.00 -0.12 22 8 0.01 -0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 23 8 0.01 0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1080.1927 1111.3591 1163.9481 Red. masses -- 3.0201 1.7462 1.5055 Frc consts -- 2.0762 1.2707 1.2017 IR Inten -- 1.4157 4.8010 9.4006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 7 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 8 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 9 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 10 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 11 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 12 1 0.01 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 13 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 15 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 17 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 18 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 19 1 0.60 -0.08 -0.08 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 20 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 21 1 0.00 0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 22 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 23 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6528 1191.3296 1198.8577 Red. masses -- 1.1790 1.1627 1.9778 Frc consts -- 0.9798 0.9723 1.6748 IR Inten -- 65.3046 0.0075 235.7430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 2 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 4 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 7 1 0.06 0.37 0.22 0.06 0.36 0.21 -0.03 -0.21 -0.12 8 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.13 9 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 10 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 11 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 12 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 13 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 14 1 0.14 -0.28 0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 15 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 17 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 18 1 0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 0.04 19 1 0.03 0.06 0.07 0.03 0.00 -0.01 0.37 0.35 0.20 20 1 0.03 -0.06 0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 21 1 -0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 -0.05 22 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 23 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 37 38 39 A A A Frequencies -- 1212.4919 1233.9099 1290.5835 Red. masses -- 1.0768 1.1030 1.0922 Frc consts -- 0.9327 0.9895 1.0718 IR Inten -- 0.3208 4.8041 3.6971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 -0.01 0.03 5 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 6 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 7 1 0.00 0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 8 1 0.00 0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 9 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.03 -0.01 0.01 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 0.25 -0.43 0.28 -0.16 0.48 -0.15 12 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 13 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 14 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.43 0.14 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 17 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 18 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 20 1 0.03 -0.08 0.02 0.11 -0.06 0.01 0.03 -0.07 0.04 21 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 22 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0029 1324.0158 1370.2891 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8632 0.9088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 4 6 0.00 0.00 -0.01 0.06 0.13 0.05 0.05 0.08 0.05 5 6 0.00 0.00 0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 6 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 7 1 0.00 0.01 0.01 0.04 0.14 0.12 0.03 0.23 0.13 8 1 0.00 0.01 -0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 9 1 0.00 0.00 -0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 10 1 -0.02 -0.07 -0.03 -0.13 -0.27 -0.13 -0.13 -0.29 -0.13 11 1 0.02 -0.06 0.03 -0.13 0.27 -0.14 0.13 -0.29 0.13 12 1 0.00 0.00 0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 13 1 0.00 0.07 0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 14 1 -0.01 0.07 -0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 0.05 0.02 0.03 0.00 0.00 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 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 -0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 20 1 0.36 -0.46 0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1426 1459.6570 1461.2846 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7873 5.4445 58.7696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 0.09 0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 -0.09 0.05 3 6 0.06 0.04 0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 4 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 5 6 0.06 -0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 6 6 -0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 7 1 0.06 0.40 0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 8 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 9 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 10 1 0.06 0.18 0.09 0.01 0.01 0.01 0.12 0.24 0.05 11 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 12 1 0.15 0.05 0.32 0.01 0.00 0.01 0.18 -0.04 0.10 13 1 0.11 0.23 0.08 0.01 0.00 0.00 0.02 0.20 0.10 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 0.00 -0.12 0.00 0.02 0.00 0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 17 6 0.00 0.00 0.00 0.04 -0.03 0.04 0.07 -0.23 0.01 18 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.01 0.03 19 1 0.00 0.00 0.00 0.11 0.15 0.05 -0.41 -0.16 -0.17 20 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.18 21 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.01 -0.07 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 46 47 48 A A A Frequencies -- 1483.5629 1518.1649 1539.0104 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6985 0.8048 9.8905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 2 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 3 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 4 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 5 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 6 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 7 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 8 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 9 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 10 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 11 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 12 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 13 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 19 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 20 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 21 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9864 1573.5074 1613.1524 Red. masses -- 2.7104 1.2312 3.8026 Frc consts -- 3.9311 1.7960 5.8302 IR Inten -- 18.6254 1.2502 1.7829 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.21 2 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.22 3 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 4 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 5 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 6 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 7 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 8 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 9 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 10 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 11 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 12 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 13 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 14 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 15 6 -0.05 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 17 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 18 1 0.38 0.00 -0.12 0.67 0.00 -0.19 0.00 0.00 0.00 19 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 20 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 21 1 0.23 0.00 0.35 0.38 0.00 0.57 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.8178 3016.5115 3032.3316 Red. masses -- 1.0723 1.0614 1.0607 Frc consts -- 5.5611 5.6903 5.7463 IR Inten -- 203.6993 36.2105 76.0959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.03 5 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.04 -0.03 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.46 -0.15 -0.14 11 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.51 0.17 -0.15 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.11 -0.17 0.46 14 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.09 0.14 0.38 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4303 3058.2871 3111.3031 Red. masses -- 1.1030 1.1034 1.0958 Frc consts -- 5.9797 6.0807 6.2498 IR Inten -- 4.1336 54.7779 40.9826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.00 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.40 0.14 0.10 -0.42 0.15 0.10 0.00 0.00 0.00 11 1 0.32 0.12 -0.07 -0.42 -0.15 0.10 0.00 0.00 0.00 12 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.10 -0.19 0.51 -0.10 -0.19 0.49 0.00 0.00 0.00 14 1 0.12 -0.22 -0.57 -0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 6 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3521 3163.3316 3182.7953 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9922 2.4094 29.7007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 2 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 7 1 0.13 -0.16 0.24 -0.09 0.11 -0.16 0.26 -0.31 0.49 8 1 -0.13 -0.16 -0.24 -0.08 -0.10 -0.16 -0.26 -0.31 -0.49 9 1 0.09 0.63 -0.03 0.09 0.66 -0.03 -0.04 -0.31 0.02 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 13 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 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 6 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3198.6264 3240.2570 3259.6395 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9029 IR Inten -- 25.2850 0.3576 8.2211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.27 0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.21 -0.43 0.51 -0.20 0.44 -0.51 20 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 -0.20 -0.44 -0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.925331806.433891945.92118 X 0.99964 0.00000 0.02685 Y 0.00000 1.00000 -0.00006 Z -0.02685 0.00006 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): 1.95334 0.99906 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507882.1 (Joules/Mol) 121.38675 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.81 159.44 189.72 234.01 240.93 (Kelvin) 334.63 380.64 562.74 758.97 790.30 838.17 859.49 1008.57 1071.37 1123.97 1176.32 1177.42 1205.10 1222.06 1247.20 1332.13 1383.31 1383.72 1398.59 1450.48 1462.97 1474.64 1513.38 1542.88 1554.15 1599.00 1674.66 1708.77 1714.06 1724.89 1744.50 1775.32 1856.86 1877.61 1904.96 1971.54 2021.68 2100.12 2102.46 2134.51 2184.30 2214.29 2257.42 2263.92 2320.96 4268.58 4340.08 4362.84 4364.42 4400.19 4476.47 4547.04 4551.32 4579.33 4602.10 4662.00 4689.89 Zero-point correction= 0.193442 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158434 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287656 Sum of electronic and thermal Enthalpies= -500.286712 Sum of electronic and thermal Free Energies= -500.332153 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.639 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.563 30.710 25.108 Vibration 1 0.597 1.971 4.272 Vibration 2 0.607 1.941 3.255 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.883 2.464 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.632 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 0.133596D-72 -72.874208 -167.799064 Total V=0 0.126704D+17 16.102789 37.078043 Vib (Bot) 0.280915D-86 -86.551426 -199.292022 Vib (Bot) 1 0.313145D+01 0.495745 1.141495 Vib (Bot) 2 0.184791D+01 0.266681 0.614056 Vib (Bot) 3 0.154530D+01 0.189013 0.435218 Vib (Bot) 4 0.124195D+01 0.094105 0.216684 Vib (Bot) 5 0.120444D+01 0.080787 0.186018 Vib (Bot) 6 0.845885D+00 -0.072689 -0.167372 Vib (Bot) 7 0.732518D+00 -0.135182 -0.311268 Vib (Bot) 8 0.458643D+00 -0.338525 -0.779484 Vib (Bot) 9 0.303879D+00 -0.517299 -1.191125 Vib (Bot) 10 0.285896D+00 -0.543791 -1.252125 Vib (Bot) 11 0.260903D+00 -0.583521 -1.343607 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383769 Vib (V=0) 0.266423D+03 2.425572 5.585085 Vib (V=0) 1 0.367111D+01 0.564798 1.300495 Vib (V=0) 2 0.241436D+01 0.382802 0.881434 Vib (V=0) 3 0.212418D+01 0.327191 0.753384 Vib (V=0) 4 0.183882D+01 0.264540 0.609125 Vib (V=0) 5 0.180410D+01 0.256261 0.590064 Vib (V=0) 6 0.148261D+01 0.171027 0.393803 Vib (V=0) 7 0.138689D+01 0.142043 0.327067 Vib (V=0) 8 0.117849D+01 0.071327 0.164237 Vib (V=0) 9 0.108510D+01 0.035470 0.081673 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106398D+01 0.026932 0.062014 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 0.645117D+06 5.809639 13.377187 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007074 -0.000007764 -0.000001435 2 6 0.000001622 0.000006133 -0.000000777 3 6 0.000001778 -0.000002506 -0.000001665 4 6 0.000000224 0.000004184 -0.000004496 5 6 0.000004935 -0.000008816 -0.000001750 6 6 -0.000000770 0.000004912 0.000003803 7 1 0.000003789 0.000000667 0.000001618 8 1 0.000001963 0.000001267 0.000000382 9 1 -0.000001480 0.000000080 0.000001401 10 1 0.000001250 0.000004264 0.000002485 11 1 0.000001278 -0.000002471 -0.000002941 12 1 0.000000210 0.000000691 0.000000016 13 1 0.000001820 0.000000709 -0.000002831 14 1 -0.000005055 -0.000002440 -0.000002839 15 6 0.000013296 0.000084612 -0.000018979 16 6 -0.000049068 -0.000002491 0.000016763 17 6 0.000004813 0.000010353 0.000001661 18 1 -0.000000079 -0.000007331 -0.000001751 19 1 -0.000007204 0.000003299 -0.000001695 20 1 0.000003252 0.000004574 0.000004995 21 1 -0.000004800 0.000010657 0.000005443 22 8 -0.000030172 -0.000055263 0.000000749 23 8 0.000065471 -0.000047320 0.000001841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084612 RMS 0.000017788 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057303 RMS 0.000007445 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 0.00206 0.00348 0.00460 Eigenvalues --- 0.01312 0.01324 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05370 0.05407 0.07162 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11815 Eigenvalues --- 0.11895 0.13268 0.14272 0.18200 0.19474 Eigenvalues --- 0.24537 0.25587 0.26774 0.27963 0.28374 Eigenvalues --- 0.31355 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33662 0.34737 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37098 0.37100 0.40582 Eigenvalues --- 0.42544 0.43451 0.44315 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56946 -0.56945 -0.17308 0.17305 -0.15251 D79 D5 D11 D17 D44 1 0.15251 -0.12040 0.12039 -0.11465 0.11461 Angle between quadratic step and forces= 80.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049897 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 -0.00001 0.00000 -0.00002 -0.00002 2.66722 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34831 0.00000 0.00000 0.00002 0.00002 4.34832 R9 2.94358 -0.00001 0.00000 -0.00003 -0.00003 2.94355 R10 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R11 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07553 R12 2.86221 0.00001 0.00000 0.00003 0.00003 2.86224 R13 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R14 2.07551 0.00000 0.00000 0.00001 0.00001 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34843 0.00000 0.00000 -0.00011 -0.00011 4.34832 R17 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06655 R18 2.08723 0.00000 0.00000 0.00002 0.00002 2.08725 R19 2.68467 -0.00006 0.00000 -0.00027 -0.00027 2.68440 R20 2.68420 0.00005 0.00000 0.00020 0.00020 2.68440 R21 2.61421 0.00001 0.00000 0.00003 0.00003 2.61425 R22 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R23 2.63219 -0.00003 0.00000 -0.00007 -0.00007 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63210 -0.00001 0.00000 0.00002 0.00002 2.63212 A1 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 A2 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A4 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09026 0.00000 0.00000 -0.00001 -0.00001 2.09024 A6 2.09665 0.00000 0.00000 0.00003 0.00003 2.09668 A7 2.10619 0.00000 0.00000 -0.00012 -0.00012 2.10607 A8 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A10 2.02363 0.00000 0.00000 0.00006 0.00006 2.02368 A11 1.64371 0.00000 0.00000 0.00022 0.00022 1.64394 A12 1.73630 0.00000 0.00000 -0.00004 -0.00004 1.73626 A13 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A14 1.88605 0.00000 0.00000 -0.00008 -0.00008 1.88597 A15 1.92267 0.00000 0.00000 0.00007 0.00007 1.92274 A16 1.90567 0.00000 0.00000 -0.00005 -0.00005 1.90562 A17 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A18 1.83820 0.00000 0.00000 0.00005 0.00005 1.83825 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A22 1.88589 0.00000 0.00000 0.00008 0.00008 1.88597 A23 1.92280 0.00000 0.00000 -0.00006 -0.00006 1.92274 A24 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A25 2.10596 0.00000 0.00000 0.00011 0.00011 2.10607 A26 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A27 1.69854 0.00000 0.00000 -0.00005 -0.00005 1.69849 A28 2.02372 0.00000 0.00000 -0.00003 -0.00003 2.02368 A29 1.64410 0.00000 0.00000 -0.00017 -0.00017 1.64394 A30 1.73619 0.00000 0.00000 0.00007 0.00007 1.73626 A31 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A32 1.91209 0.00000 0.00000 0.00011 0.00011 1.91220 A33 1.91234 -0.00001 0.00000 -0.00013 -0.00013 1.91220 A34 1.91793 -0.00001 0.00000 0.00002 0.00002 1.91795 A35 1.91791 0.00001 0.00000 0.00004 0.00004 1.91795 A36 1.87265 0.00001 0.00000 -0.00004 -0.00004 1.87260 A37 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A38 1.54588 0.00000 0.00000 0.00017 0.00017 1.54605 A39 1.78513 -0.00001 0.00000 -0.00030 -0.00030 1.78483 A40 2.22095 0.00000 0.00000 -0.00007 -0.00007 2.22089 A41 1.90151 0.00001 0.00000 0.00005 0.00005 1.90156 A42 2.03257 0.00000 0.00000 0.00008 0.00008 2.03264 A43 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A44 1.54620 0.00000 0.00000 -0.00015 -0.00015 1.54605 A45 1.78471 0.00000 0.00000 0.00012 0.00012 1.78483 A46 2.22080 0.00000 0.00000 0.00009 0.00009 2.22089 A47 1.90166 0.00000 0.00000 -0.00010 -0.00010 1.90156 A48 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A49 1.84726 0.00001 0.00000 -0.00005 -0.00005 1.84721 A50 1.84744 -0.00002 0.00000 -0.00023 -0.00023 1.84721 D1 -0.00023 0.00000 0.00000 0.00024 0.00024 0.00000 D2 -2.89316 0.00000 0.00000 0.00017 0.00017 -2.89298 D3 2.89271 0.00000 0.00000 0.00027 0.00027 2.89298 D4 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D5 -0.58110 0.00000 0.00000 0.00014 0.00014 -0.58096 D6 2.98726 0.00000 0.00000 -0.00002 -0.00002 2.98724 D7 1.15242 0.00000 0.00000 -0.00007 -0.00007 1.15234 D8 2.81009 0.00000 0.00000 0.00009 0.00009 2.81018 D9 0.09526 0.00000 0.00000 -0.00006 -0.00006 0.09520 D10 -1.73958 0.00000 0.00000 -0.00011 -0.00011 -1.73970 D11 0.58086 0.00000 0.00000 0.00010 0.00010 0.58096 D12 -2.98719 0.00000 0.00000 -0.00005 -0.00005 -2.98724 D13 -1.15223 0.00000 0.00000 -0.00011 -0.00011 -1.15234 D14 -2.81034 0.00000 0.00000 0.00016 0.00016 -2.81018 D15 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D16 1.73976 0.00000 0.00000 -0.00006 -0.00006 1.73970 D17 -0.54965 0.00000 0.00000 -0.00083 -0.00083 -0.55048 D18 1.55902 0.00000 0.00000 -0.00093 -0.00093 1.55809 D19 -2.72455 0.00000 0.00000 -0.00087 -0.00087 -2.72543 D20 3.00600 0.00000 0.00000 -0.00066 -0.00066 3.00534 D21 -1.16852 0.00000 0.00000 -0.00077 -0.00077 -1.16928 D22 0.83110 0.00000 0.00000 -0.00071 -0.00071 0.83039 D23 1.21417 0.00000 0.00000 -0.00075 -0.00075 1.21342 D24 -2.96035 0.00000 0.00000 -0.00085 -0.00085 -2.96120 D25 -0.96074 0.00000 0.00000 -0.00079 -0.00079 -0.96153 D26 0.99677 0.00000 0.00000 -0.00026 -0.00026 0.99651 D27 -3.03959 0.00000 0.00000 -0.00027 -0.00027 -3.03987 D28 -1.00127 0.00000 0.00000 -0.00018 -0.00018 -1.00145 D29 -1.12688 0.00000 0.00000 -0.00018 -0.00018 -1.12706 D30 1.11994 0.00000 0.00000 -0.00019 -0.00019 1.11975 D31 -3.12492 0.00000 0.00000 -0.00010 -0.00010 -3.12502 D32 3.11094 0.00000 0.00000 -0.00029 -0.00029 3.11066 D33 -0.92542 0.00000 0.00000 -0.00030 -0.00030 -0.92572 D34 1.11290 0.00000 0.00000 -0.00020 -0.00020 1.11270 D35 -0.00111 0.00000 0.00000 0.00111 0.00111 0.00000 D36 2.09611 0.00000 0.00000 0.00121 0.00121 2.09732 D37 -2.16851 0.00000 0.00000 0.00120 0.00120 -2.16732 D38 -2.09855 0.00000 0.00000 0.00123 0.00123 -2.09732 D39 -0.00133 0.00000 0.00000 0.00133 0.00133 0.00000 D40 2.01723 0.00000 0.00000 0.00132 0.00132 2.01855 D41 2.16612 0.00000 0.00000 0.00120 0.00120 2.16732 D42 -2.01985 0.00000 0.00000 0.00131 0.00131 -2.01855 D43 -0.00129 0.00000 0.00000 0.00129 0.00129 0.00000 D44 0.55133 0.00000 0.00000 -0.00086 -0.00086 0.55047 D45 -3.00464 0.00000 0.00000 -0.00070 -0.00070 -3.00534 D46 -1.21271 0.00000 0.00000 -0.00071 -0.00071 -1.21342 D47 -1.55718 0.00000 0.00000 -0.00091 -0.00091 -1.55809 D48 1.17003 0.00000 0.00000 -0.00075 -0.00075 1.16928 D49 2.96196 0.00000 0.00000 -0.00077 -0.00077 2.96120 D50 2.72634 0.00000 0.00000 -0.00091 -0.00091 2.72542 D51 -0.82963 0.00000 0.00000 -0.00076 -0.00076 -0.83039 D52 0.96230 0.00000 0.00000 -0.00077 -0.00077 0.96153 D53 -0.99623 0.00000 0.00000 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(THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 10 minutes 7.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:07:26 2018.