Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7840. 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 04-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Opt 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 2.01237 0.74833 -0.68513 C 1.10827 1.36394 0.13995 C 1.16302 -1.36348 0.0885 C 2.03698 -0.68181 -0.71405 H 2.57425 1.29865 -1.43284 H 2.61564 -1.18067 -1.48527 C -0.64653 0.7115 -0.98314 H -0.32923 1.47772 -1.66296 C -0.64251 -0.66582 -1.02069 H -0.29251 -1.39904 -1.7185 H 1.00499 -2.43567 -0.02916 H 0.92205 2.43672 0.07425 C 0.70439 -0.80418 1.40888 H -0.2942 -1.21136 1.66744 H 1.39483 -1.18389 2.19181 C 0.68589 0.73555 1.44285 H -0.31633 1.10667 1.7375 H 1.38273 1.09727 2.22871 O -1.69285 -1.16878 -0.22378 O -1.70943 1.16014 -0.16578 C -2.38221 -0.02204 0.34562 H -2.26702 -0.04902 1.43649 H -3.41504 -0.02028 -0.0277 Add virtual bond connecting atoms C7 and C2 Dist= 4.13D+00. Add virtual bond connecting atoms H8 and C2 Dist= 4.36D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.22D+00. Add virtual bond connecting atoms H10 and C3 Dist= 4.39D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4306 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0852 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1832 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.3086 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0908 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5069 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3684 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2309 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.3206 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5055 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0856 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0723 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3778 calculate D2E/DX2 analytically ! ! R16 R(7,20) 1.4139 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.071 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.4111 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.109 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1108 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5402 calculate D2E/DX2 analytically ! ! R22 R(14,22) 2.3014 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.1109 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4541 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4532 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0973 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.209 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.9209 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.9537 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.9523 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 87.8645 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 121.2168 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 121.2163 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 97.2211 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 95.4433 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 78.357 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 121.4144 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 114.478 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 93.986 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 87.2223 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 121.2803 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 121.5917 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 97.8504 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 94.205 calculate D2E/DX2 analytically ! ! A19 A(10,3,11) 79.0448 calculate D2E/DX2 analytically ! ! A20 A(10,3,13) 119.8377 calculate D2E/DX2 analytically ! ! A21 A(11,3,13) 114.5748 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.3675 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 118.875 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 121.8818 calculate D2E/DX2 analytically ! ! A25 A(2,7,9) 108.0837 calculate D2E/DX2 analytically ! ! A26 A(2,7,20) 102.241 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 134.1165 calculate D2E/DX2 analytically ! ! A28 A(8,7,20) 111.235 calculate D2E/DX2 analytically ! ! A29 A(9,7,20) 109.581 calculate D2E/DX2 analytically ! ! A30 A(3,9,7) 107.5427 calculate D2E/DX2 analytically ! ! A31 A(3,9,19) 102.1317 calculate D2E/DX2 analytically ! ! A32 A(7,9,10) 134.6734 calculate D2E/DX2 analytically ! ! A33 A(7,9,19) 109.7992 calculate D2E/DX2 analytically ! ! A34 A(10,9,19) 111.5424 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 110.0227 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.5664 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 113.2277 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.6553 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 110.5547 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.4905 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 124.2671 calculate D2E/DX2 analytically ! ! A42 A(2,16,13) 113.2309 calculate D2E/DX2 analytically ! ! A43 A(2,16,17) 110.0966 calculate D2E/DX2 analytically ! ! A44 A(2,16,18) 107.4598 calculate D2E/DX2 analytically ! ! A45 A(13,16,17) 110.5717 calculate D2E/DX2 analytically ! ! A46 A(13,16,18) 109.4865 calculate D2E/DX2 analytically ! ! A47 A(17,16,18) 105.6685 calculate D2E/DX2 analytically ! ! A48 A(9,19,21) 107.0335 calculate D2E/DX2 analytically ! ! A49 A(7,20,21) 107.0585 calculate D2E/DX2 analytically ! ! A50 A(19,21,20) 106.5147 calculate D2E/DX2 analytically ! ! A51 A(19,21,22) 108.6713 calculate D2E/DX2 analytically ! ! A52 A(19,21,23) 108.3007 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 108.7392 calculate D2E/DX2 analytically ! ! A54 A(20,21,23) 108.3293 calculate D2E/DX2 analytically ! ! A55 A(22,21,23) 115.8943 calculate D2E/DX2 analytically ! ! A56 A(14,22,21) 101.6642 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.4899 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -94.0247 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -169.0293 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 31.9403 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 101.4337 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 74.8989 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) -0.1057 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -159.1361 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.3802 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 169.1148 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -169.6399 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.1449 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 58.5387 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,20) 174.1078 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.0932 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -63.524 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -63.5226 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,20) 52.0465 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -30.832 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -155.1803 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 90.2028 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 68.3253 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -56.023 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -170.6399 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 77.7745 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -46.5738 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -161.1907 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 168.8186 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 44.4703 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -70.1466 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 66.536 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -102.6268 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 92.8235 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -76.3393 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 168.2215 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) -0.9413 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -30.8842 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 159.953 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -58.2123 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,19) -173.7633 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) 179.4427 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,19) 63.8917 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 63.9062 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,19) -51.6447 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 153.3622 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -92.0163 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 29.0952 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 56.0634 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 170.6849 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -68.2036 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 46.6738 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 161.2953 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -77.5932 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -44.5522 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 70.0693 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -168.8192 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,3) -0.1487 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,10) -94.995 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,19) 110.2202 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,3) 97.4999 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) 2.6536 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,19) -152.1312 calculate D2E/DX2 analytically ! ! D63 D(20,7,9,3) -110.8125 calculate D2E/DX2 analytically ! ! D64 D(20,7,9,10) 154.3412 calculate D2E/DX2 analytically ! ! D65 D(20,7,9,19) -0.4436 calculate D2E/DX2 analytically ! ! D66 D(2,7,20,21) -113.4648 calculate D2E/DX2 analytically ! ! D67 D(8,7,20,21) 159.5842 calculate D2E/DX2 analytically ! ! D68 D(9,7,20,21) 1.0103 calculate D2E/DX2 analytically ! ! D69 D(3,9,19,21) 113.5872 calculate D2E/DX2 analytically ! ! D70 D(7,9,19,21) -0.3076 calculate D2E/DX2 analytically ! ! D71 D(10,9,19,21) -161.2994 calculate D2E/DX2 analytically ! ! D72 D(3,13,14,22) -102.4942 calculate D2E/DX2 analytically ! ! D73 D(15,13,14,22) 141.674 calculate D2E/DX2 analytically ! ! D74 D(16,13,14,22) 23.305 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) 0.9776 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 125.0671 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -118.9058 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -122.9991 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) 1.0903 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 117.1175 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 120.9972 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -114.9134 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) 1.1138 calculate D2E/DX2 analytically ! ! D84 D(13,14,22,21) 71.2523 calculate D2E/DX2 analytically ! ! D85 D(9,19,21,20) 0.9085 calculate D2E/DX2 analytically ! ! D86 D(9,19,21,22) -116.085 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,23) 117.2387 calculate D2E/DX2 analytically ! ! D88 D(7,20,21,19) -1.1671 calculate D2E/DX2 analytically ! ! D89 D(7,20,21,22) 115.7814 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,23) -117.4781 calculate D2E/DX2 analytically ! ! D91 D(19,21,22,14) 26.5279 calculate D2E/DX2 analytically ! ! D92 D(20,21,22,14) -89.0341 calculate D2E/DX2 analytically ! ! D93 D(23,21,22,14) 148.7014 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 2.012370 0.748333 -0.685129 2 6 0 1.108272 1.363942 0.139954 3 6 0 1.163023 -1.363475 0.088503 4 6 0 2.036983 -0.681808 -0.714046 5 1 0 2.574247 1.298645 -1.432837 6 1 0 2.615639 -1.180668 -1.485268 7 6 0 -0.646532 0.711500 -0.983143 8 1 0 -0.329232 1.477721 -1.662956 9 6 0 -0.642507 -0.665823 -1.020694 10 1 0 -0.292507 -1.399039 -1.718499 11 1 0 1.004991 -2.435673 -0.029156 12 1 0 0.922050 2.436715 0.074246 13 6 0 0.704385 -0.804175 1.408877 14 1 0 -0.294203 -1.211364 1.667442 15 1 0 1.394830 -1.183890 2.191810 16 6 0 0.685887 0.735549 1.442846 17 1 0 -0.316334 1.106670 1.737501 18 1 0 1.382733 1.097268 2.228710 19 8 0 -1.692846 -1.168778 -0.223782 20 8 0 -1.709426 1.160140 -0.165779 21 6 0 -2.382211 -0.022040 0.345617 22 1 0 -2.267018 -0.049015 1.436494 23 1 0 -3.415044 -0.020280 -0.027700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370084 0.000000 3 C 2.404086 2.728452 0.000000 4 C 1.430645 2.403521 1.368415 0.000000 5 H 1.085180 2.151050 3.375339 2.174283 0.000000 6 H 2.173753 3.374691 2.149481 1.085582 2.480213 7 C 2.675804 2.183201 2.954393 3.035617 3.304600 8 H 2.640313 2.308646 3.656067 3.341103 2.918084 9 C 3.026683 2.921006 2.230913 2.697027 3.791636 10 H 3.315346 3.612491 2.320579 2.636261 3.946819 11 H 3.403382 3.804778 1.090150 2.147120 4.286959 12 H 2.148507 1.090797 3.807849 3.404360 2.509234 13 C 2.916499 2.544410 1.505507 2.509501 3.999197 14 H 3.833443 3.306411 2.153995 3.374366 4.913235 15 H 3.520173 3.283851 2.123649 3.018020 4.548854 16 C 2.507588 1.506922 2.543188 2.913167 3.486048 17 H 3.379409 2.155887 3.318028 3.840161 4.294573 18 H 3.001442 2.123522 3.268641 3.500424 3.855799 19 O 4.197235 3.793842 2.879482 3.793300 5.075241 20 O 3.780354 2.841554 3.832004 4.210576 4.469281 21 C 4.579111 3.761212 3.799242 4.592108 5.428958 22 H 4.842542 3.882016 3.912808 4.852801 5.786803 23 H 5.520852 4.733346 4.772460 5.534735 6.291707 6 7 8 9 10 6 H 0.000000 7 C 3.804496 0.000000 8 H 3.971256 1.072343 0.000000 9 C 3.331127 1.377841 2.259518 0.000000 10 H 2.925645 2.262843 2.877531 1.070998 0.000000 11 H 2.507885 3.679989 4.445684 2.613382 2.368964 12 H 4.287865 2.560252 2.345900 3.643141 4.404781 13 C 3.488655 3.137516 3.963782 2.781380 3.335886 14 H 4.290420 3.293500 4.280649 2.764960 3.391139 15 H 3.874440 4.223741 4.991571 3.839182 4.264260 16 C 3.996208 2.767913 3.350715 3.130096 3.937997 17 H 4.920835 2.768952 3.420666 3.294808 4.268850 18 H 4.527989 3.818734 4.268563 4.215295 4.961697 19 O 4.489380 2.281852 3.306754 1.411115 2.061104 20 O 5.091819 1.413897 2.060906 2.281082 3.311796 21 C 5.447299 2.305703 3.240119 2.303873 3.244004 22 H 5.801523 3.009817 3.961380 3.009528 3.959197 23 H 6.311905 3.018780 3.800040 3.014917 3.809201 11 12 13 14 15 11 H 0.000000 12 H 4.874191 0.000000 13 C 2.195470 3.511693 0.000000 14 H 2.462779 4.162454 1.108980 0.000000 15 H 2.579074 4.220945 1.110802 1.768771 0.000000 16 C 3.510736 2.196088 1.540210 2.191230 2.178943 17 H 4.173149 2.463541 2.191162 2.319198 2.895021 18 H 4.209789 2.578384 2.178937 2.908078 2.281488 19 O 2.986842 4.463864 2.923222 2.352604 3.920339 20 O 4.507394 2.934608 3.487773 3.314753 4.548528 21 C 4.176029 4.127621 3.356983 2.742534 4.361693 22 H 4.307007 4.266700 3.065985 2.301389 3.907374 23 H 5.036947 4.985740 4.432600 3.745909 5.423569 16 17 18 19 20 16 C 0.000000 17 H 1.108602 0.000000 18 H 1.110863 1.768673 0.000000 19 O 3.473108 3.304403 4.539699 0.000000 20 O 2.916415 2.359245 3.911391 2.329699 0.000000 21 C 3.345307 2.734808 4.355880 1.454114 1.453174 22 H 3.055361 2.287221 3.906693 2.083281 2.083325 23 H 4.421699 3.740047 5.418391 2.079294 2.078843 21 22 23 21 C 0.000000 22 H 1.097274 0.000000 23 H 1.098232 1.860821 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 2.012370 0.748333 -0.685129 2 6 0 1.108272 1.363942 0.139954 3 6 0 1.163023 -1.363475 0.088503 4 6 0 2.036983 -0.681808 -0.714046 5 1 0 2.574247 1.298645 -1.432837 6 1 0 2.615639 -1.180668 -1.485268 7 6 0 -0.646532 0.711500 -0.983143 8 1 0 -0.329232 1.477721 -1.662956 9 6 0 -0.642507 -0.665823 -1.020694 10 1 0 -0.292507 -1.399039 -1.718499 11 1 0 1.004991 -2.435673 -0.029156 12 1 0 0.922050 2.436715 0.074246 13 6 0 0.704385 -0.804175 1.408877 14 1 0 -0.294203 -1.211364 1.667442 15 1 0 1.394830 -1.183890 2.191810 16 6 0 0.685887 0.735549 1.442846 17 1 0 -0.316334 1.106670 1.737501 18 1 0 1.382733 1.097268 2.228710 19 8 0 -1.692846 -1.168778 -0.223782 20 8 0 -1.709426 1.160140 -0.165779 21 6 0 -2.382211 -0.022040 0.345617 22 1 0 -2.267018 -0.049015 1.436494 23 1 0 -3.415044 -0.020280 -0.027700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9006849 1.0900470 1.0131284 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.802828374867 1.414144052599 -1.294706383107 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 3.802828374867 1.414144052599 -1.294706383107 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 3.802828374867 1.414144052599 -1.294706383107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.802828374867 1.414144052599 -1.294706383107 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.094330843667 2.577476593972 0.264474523793 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.094330843667 2.577476593972 0.264474523793 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.094330843667 2.577476593972 0.264474523793 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.094330843667 2.577476593972 0.264474523793 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.197794857754 -2.576594593861 0.167246224530 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 2.197794857754 -2.576594593861 0.167246224530 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 2.197794857754 -2.576594593861 0.167246224530 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.197794857754 -2.576594593861 0.167246224530 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.849340004178 -1.288430772254 -1.349351593691 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 3.849340004178 -1.288430772254 -1.349351593691 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 3.849340004178 -1.288430772254 -1.349351593691 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.849340004178 -1.288430772254 -1.349351593691 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.864622102193 2.454082941664 -2.707669730474 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.864622102193 2.454082941664 -2.707669730474 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.942841299566 -2.231139631827 -2.806749961348 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.942841299566 -2.231139631827 -2.806749961348 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.221768224465 1.344540141781 -1.857871226873 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.221768224465 1.344540141781 -1.857871226873 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.221768224465 1.344540141781 -1.857871226873 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.221768224465 1.344540141781 -1.857871226873 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.622158015349 2.792487944674 -3.142531618448 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.622158015349 2.792487944674 -3.142531618448 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.214162269392 -1.258223125307 -1.928832332889 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.214162269392 -1.258223125307 -1.928832332889 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.214162269392 -1.258223125307 -1.928832332889 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.214162269392 -1.258223125307 -1.928832332889 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.552758225419 -2.643800610502 -3.247492677047 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.552758225419 -2.643800610502 -3.247492677047 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.899157507580 -4.602755151988 -0.055097062539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.899157507580 -4.602755151988 -0.055097062539 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.742422413771 4.604723792769 0.140304399053 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 1.742422413771 4.604723792769 0.140304399053 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.331094721835 -1.519670703600 2.662391477513 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.331094721835 -1.519670703600 2.662391477513 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.331094721835 -1.519670703600 2.662391477513 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.331094721835 -1.519670703600 2.662391477513 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.555963174695 -2.289146258276 3.151008515062 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.555963174695 -2.289146258276 3.151008515062 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.635846628554 -2.237228158703 4.141920427911 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.635846628554 -2.237228158703 4.141920427911 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.296138783151 1.389985979218 2.726583584521 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 1.296138783151 1.389985979218 2.726583584521 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 1.296138783151 1.389985979218 2.726583584521 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.296138783151 1.389985979218 2.726583584521 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.597784379576 2.091303171536 3.283400838206 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.597784379576 2.091303171536 3.283400838206 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.612986930532 2.073535728829 4.211651322215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.612986930532 2.073535728829 4.211651322215 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.199015396417 -2.208670185588 -0.422886900878 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.199015396417 -2.208670185588 -0.422886900878 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.199015396417 -2.208670185588 -0.422886900878 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.199015396417 -2.208670185588 -0.422886900878 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.230346730013 2.192347022679 -0.313277115993 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.230346730013 2.192347022679 -0.313277115993 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.230346730013 2.192347022679 -0.313277115993 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.230346730013 2.192347022679 -0.313277115993 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.501726291648 -0.041649323011 0.653121269461 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.501726291648 -0.041649323011 0.653121269461 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.501726291648 -0.041649323011 0.653121269461 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.501726291648 -0.041649323011 0.653121269461 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.284043072995 -0.092624701554 2.714580044124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.284043072995 -0.092624701554 2.714580044124 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.453497802409 -0.038323260581 -0.052345621290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.453497802409 -0.038323260581 -0.052345621290 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 659.6493634500 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= 8.17D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.474607225 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0092 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= 1.24D-01 1.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.67D-02 4.67D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-04 1.61D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.03D-07 7.36D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.95D-10 3.18D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.38D-13 5.99D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.44D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 388 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 -- -19.17166 -19.17064 -10.29393 -10.23721 -10.23632 Alpha occ. eigenvalues -- -10.18662 -10.18573 -10.18057 -10.18036 -10.16707 Alpha occ. eigenvalues -- -10.16612 -1.08864 -0.99929 -0.83489 -0.76161 Alpha occ. eigenvalues -- -0.73511 -0.73366 -0.64281 -0.61268 -0.60220 Alpha occ. eigenvalues -- -0.58609 -0.52903 -0.51168 -0.49460 -0.47010 Alpha occ. eigenvalues -- -0.44302 -0.44248 -0.43567 -0.40982 -0.40323 Alpha occ. eigenvalues -- -0.38869 -0.38289 -0.37194 -0.35611 -0.34770 Alpha occ. eigenvalues -- -0.32546 -0.31695 -0.31410 -0.28142 -0.20047 Alpha occ. eigenvalues -- -0.18175 Alpha virt. eigenvalues -- -0.00475 0.02176 0.08005 0.10659 0.11287 Alpha virt. eigenvalues -- 0.12136 0.12401 0.13094 0.14010 0.14689 Alpha virt. eigenvalues -- 0.16367 0.16737 0.17503 0.19216 0.19283 Alpha virt. eigenvalues -- 0.20300 0.22753 0.23602 0.24648 0.25203 Alpha virt. eigenvalues -- 0.30252 0.32584 0.33162 0.36889 0.43986 Alpha virt. eigenvalues -- 0.46838 0.48937 0.49029 0.51191 0.52863 Alpha virt. eigenvalues -- 0.54283 0.54519 0.55329 0.55908 0.57810 Alpha virt. eigenvalues -- 0.60367 0.61857 0.64939 0.65124 0.67512 Alpha virt. eigenvalues -- 0.69442 0.71343 0.71857 0.75115 0.76443 Alpha virt. eigenvalues -- 0.77638 0.80194 0.80629 0.81565 0.83431 Alpha virt. eigenvalues -- 0.84955 0.85512 0.85886 0.88133 0.88429 Alpha virt. eigenvalues -- 0.89189 0.89340 0.89787 0.91208 0.92808 Alpha virt. eigenvalues -- 0.94483 0.95361 0.99774 1.02609 1.02767 Alpha virt. eigenvalues -- 1.04138 1.09027 1.10147 1.13235 1.17620 Alpha virt. eigenvalues -- 1.17990 1.22165 1.24019 1.27586 1.29795 Alpha virt. eigenvalues -- 1.37779 1.38551 1.41810 1.42270 1.44398 Alpha virt. eigenvalues -- 1.48188 1.48647 1.52215 1.52982 1.60301 Alpha virt. eigenvalues -- 1.64921 1.67292 1.70412 1.73236 1.77870 Alpha virt. eigenvalues -- 1.78456 1.78948 1.86513 1.86773 1.89772 Alpha virt. eigenvalues -- 1.91777 1.92944 1.96223 1.98224 1.98704 Alpha virt. eigenvalues -- 2.00739 2.02796 2.03752 2.04266 2.10924 Alpha virt. eigenvalues -- 2.13151 2.14714 2.17324 2.20571 2.23991 Alpha virt. eigenvalues -- 2.25372 2.26550 2.29502 2.31280 2.33165 Alpha virt. eigenvalues -- 2.37929 2.41035 2.42154 2.44112 2.46520 Alpha virt. eigenvalues -- 2.47602 2.52710 2.54550 2.60098 2.64979 Alpha virt. eigenvalues -- 2.66789 2.69095 2.69981 2.70985 2.73386 Alpha virt. eigenvalues -- 2.76080 2.84530 2.85816 2.87729 2.95514 Alpha virt. eigenvalues -- 3.12803 3.16175 4.01839 4.14418 4.15179 Alpha virt. eigenvalues -- 4.24353 4.27580 4.37350 4.41416 4.46250 Alpha virt. eigenvalues -- 4.49846 4.67492 4.91545 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17166 -19.17064 -10.29393 -10.23721 -10.23632 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00011 0.00000 2 2S -0.00003 0.00012 -0.00008 -0.00020 0.00004 3 2PX 0.00001 0.00001 0.00001 0.00007 -0.00001 4 2PY -0.00001 -0.00001 0.00005 0.00003 0.00001 5 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00002 6 3S 0.00047 -0.00140 0.00037 -0.00007 0.00128 7 3PX -0.00022 0.00055 -0.00031 0.00023 -0.00062 8 3PY -0.00025 0.00006 -0.00028 0.00024 -0.00027 9 3PZ 0.00019 -0.00035 0.00023 -0.00038 0.00067 10 4XX -0.00001 0.00000 -0.00001 -0.00003 -0.00002 11 4YY 0.00000 0.00002 -0.00003 -0.00009 0.00003 12 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00000 13 4XY 0.00000 0.00001 0.00001 -0.00001 0.00000 14 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00000 15 4YZ 0.00000 -0.00001 -0.00001 0.00009 -0.00004 16 2 C 1S 0.00000 -0.00002 0.00006 -0.00017 0.00018 17 2S 0.00003 -0.00016 0.00017 -0.00083 0.00077 18 2PX -0.00001 -0.00005 -0.00004 0.00005 0.00002 19 2PY 0.00001 0.00000 -0.00006 0.00013 -0.00009 20 2PZ 0.00001 0.00001 0.00001 -0.00011 0.00012 21 3S -0.00052 0.00143 -0.00116 0.00353 -0.00371 22 3PX 0.00009 0.00024 0.00023 -0.00125 0.00049 23 3PY 0.00025 -0.00063 0.00084 -0.00107 0.00137 24 3PZ -0.00016 -0.00032 -0.00033 -0.00011 0.00009 25 4XX -0.00001 0.00004 0.00006 -0.00007 0.00007 26 4YY -0.00001 -0.00001 0.00004 -0.00029 0.00019 27 4ZZ 0.00001 0.00001 0.00006 -0.00019 0.00014 28 4XY 0.00000 -0.00002 -0.00003 0.00012 -0.00009 29 4XZ 0.00001 -0.00002 0.00004 0.00015 -0.00009 30 4YZ 0.00001 0.00001 0.00002 0.00006 -0.00005 31 3 C 1S -0.00002 0.00000 0.00005 0.00002 -0.00026 32 2S -0.00017 0.00003 0.00015 0.00000 -0.00111 33 2PX -0.00004 -0.00001 -0.00004 0.00004 0.00005 34 2PY -0.00001 -0.00001 0.00006 -0.00001 -0.00015 35 2PZ 0.00001 0.00001 0.00002 0.00001 -0.00015 36 3S 0.00145 -0.00051 -0.00097 -0.00036 0.00493 37 3PX 0.00018 0.00008 0.00021 -0.00046 -0.00115 38 3PY 0.00067 -0.00025 -0.00074 -0.00034 0.00168 39 3PZ -0.00026 -0.00014 -0.00032 -0.00003 -0.00009 40 4XX 0.00003 -0.00001 0.00005 0.00002 -0.00012 41 4YY -0.00001 0.00000 0.00004 -0.00006 -0.00034 42 4ZZ 0.00000 0.00001 0.00005 -0.00002 -0.00024 43 4XY 0.00002 0.00000 0.00003 -0.00002 -0.00015 44 4XZ -0.00002 0.00001 0.00004 0.00004 0.00016 45 4YZ -0.00001 -0.00001 -0.00002 -0.00001 -0.00008 46 4 C 1S 0.00002 -0.00001 -0.00002 -0.00007 -0.00008 47 2S 0.00012 -0.00003 -0.00007 -0.00010 -0.00015 48 2PX 0.00001 0.00001 0.00001 0.00004 0.00006 49 2PY 0.00001 0.00001 -0.00005 -0.00003 -0.00001 50 2PZ -0.00003 -0.00001 0.00001 0.00002 -0.00001 51 3S -0.00137 0.00049 0.00027 0.00090 -0.00103 52 3PX 0.00053 -0.00025 -0.00028 -0.00030 0.00062 53 3PY -0.00005 0.00022 0.00020 0.00003 -0.00027 54 3PZ -0.00035 0.00021 0.00021 0.00024 -0.00078 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 56 4YY 0.00001 0.00000 -0.00003 -0.00004 -0.00008 57 4ZZ 0.00003 -0.00001 -0.00003 -0.00008 -0.00009 58 4XY -0.00001 0.00000 -0.00001 0.00001 0.00001 59 4XZ 0.00003 0.00000 -0.00001 0.00002 0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00003 -0.00009 61 5 H 1S 0.00002 0.00002 0.00003 0.00001 0.00004 62 2S 0.00009 -0.00009 0.00013 -0.00034 0.00025 63 6 H 1S 0.00002 0.00002 0.00003 0.00003 -0.00002 64 2S -0.00009 0.00009 0.00012 -0.00004 -0.00040 65 7 C 1S 0.00000 0.00001 -0.00012 0.91834 -0.37809 66 2S 0.00008 0.00025 -0.00041 0.04593 -0.01985 67 2PX 0.00004 -0.00025 -0.00001 -0.00039 0.00013 68 2PY 0.00002 0.00014 0.00013 0.00010 0.00026 69 2PZ -0.00002 0.00019 0.00001 0.00087 -0.00044 70 3S 0.00007 -0.00214 0.00088 -0.01581 0.01735 71 3PX -0.00039 0.00097 -0.00065 0.00015 -0.00063 72 3PY 0.00000 -0.00074 -0.00053 0.00181 -0.00581 73 3PZ 0.00037 -0.00087 0.00071 -0.00271 0.00335 74 4XX -0.00003 0.00014 0.00006 -0.00825 0.00317 75 4YY -0.00010 0.00010 -0.00003 -0.00809 0.00285 76 4ZZ -0.00003 0.00007 -0.00004 -0.00821 0.00311 77 4XY -0.00002 -0.00009 0.00005 -0.00003 -0.00010 78 4XZ 0.00002 -0.00009 -0.00015 -0.00019 0.00005 79 4YZ 0.00003 0.00008 0.00000 -0.00010 -0.00003 80 8 H 1S 0.00006 0.00012 0.00005 -0.00027 0.00008 81 2S 0.00010 0.00009 0.00035 0.00131 0.00048 82 9 C 1S 0.00001 0.00000 -0.00012 0.37756 0.91853 83 2S 0.00026 0.00008 -0.00041 0.01818 0.04654 84 2PX -0.00024 0.00004 -0.00001 -0.00018 -0.00037 85 2PY -0.00016 -0.00002 -0.00014 -0.00027 0.00005 86 2PZ 0.00019 -0.00002 0.00000 0.00029 0.00095 87 3S -0.00212 0.00009 0.00090 0.00157 -0.02298 88 3PX 0.00094 -0.00039 -0.00071 -0.00037 0.00062 89 3PY 0.00082 0.00000 0.00056 0.00290 -0.00518 90 3PZ -0.00083 0.00036 0.00075 0.00073 -0.00447 91 4XX 0.00013 -0.00003 0.00006 -0.00356 -0.00810 92 4YY 0.00010 -0.00010 -0.00003 -0.00368 -0.00778 93 4ZZ 0.00006 -0.00003 -0.00005 -0.00357 -0.00805 94 4XY 0.00010 0.00002 -0.00003 0.00010 -0.00005 95 4XZ -0.00008 0.00002 -0.00016 -0.00010 -0.00018 96 4YZ -0.00008 -0.00003 0.00000 0.00009 0.00006 97 10 H 1S 0.00012 0.00006 0.00006 -0.00014 -0.00026 98 2S 0.00009 0.00011 0.00040 0.00128 0.00054 99 11 H 1S 0.00002 0.00000 -0.00001 -0.00003 -0.00011 100 2S 0.00013 -0.00005 -0.00027 -0.00011 -0.00003 101 12 H 1S 0.00000 0.00002 -0.00001 -0.00011 0.00006 102 2S -0.00005 0.00012 -0.00029 -0.00008 -0.00003 103 13 C 1S 0.00001 -0.00002 -0.00003 -0.00005 -0.00020 104 2S 0.00003 -0.00008 -0.00006 -0.00002 -0.00043 105 2PX -0.00004 0.00003 0.00008 0.00007 0.00019 106 2PY 0.00001 -0.00001 -0.00007 -0.00006 -0.00001 107 2PZ -0.00006 0.00001 0.00002 0.00009 0.00036 108 3S -0.00030 0.00070 0.00051 -0.00024 0.00051 109 3PX -0.00009 -0.00009 -0.00003 0.00005 -0.00185 110 3PY -0.00038 0.00019 0.00005 -0.00019 0.00100 111 3PZ 0.00057 -0.00033 -0.00047 -0.00013 -0.00071 112 4XX 0.00004 -0.00002 -0.00005 -0.00003 -0.00014 113 4YY 0.00001 -0.00001 -0.00004 -0.00006 -0.00016 114 4ZZ 0.00000 -0.00002 0.00000 -0.00003 -0.00021 115 4XY 0.00000 -0.00001 0.00002 0.00004 -0.00005 116 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00001 117 4YZ 0.00000 -0.00001 0.00002 0.00006 -0.00002 118 14 H 1S 0.00010 -0.00005 -0.00007 0.00003 -0.00019 119 2S -0.00054 0.00000 0.00014 -0.00020 -0.00058 120 15 H 1S -0.00005 0.00000 0.00002 0.00000 0.00014 121 2S -0.00017 0.00009 0.00015 0.00015 0.00106 122 16 C 1S -0.00002 0.00001 -0.00004 -0.00017 0.00010 123 2S -0.00009 0.00002 -0.00008 -0.00031 0.00029 124 2PX 0.00003 -0.00004 0.00008 0.00018 -0.00008 125 2PY 0.00000 0.00000 0.00007 0.00004 0.00005 126 2PZ 0.00001 -0.00006 0.00002 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-0.00017 0.00164 -0.00119 0.00431 147 3PX 0.00040 -0.00010 -0.00057 0.00011 0.00092 148 3PY 0.00036 0.00008 -0.00015 -0.00070 0.00032 149 3PZ -0.00013 0.00001 0.00042 -0.00006 -0.00017 150 4XX -0.00821 0.00002 -0.00017 -0.00003 -0.00039 151 4YY -0.00830 -0.00004 -0.00049 0.00011 -0.00041 152 4ZZ -0.00821 0.00002 -0.00007 0.00003 -0.00041 153 4XY 0.00002 -0.00001 0.00019 -0.00001 -0.00015 154 4XZ 0.00005 0.00002 0.00018 0.00014 0.00043 155 4YZ -0.00001 0.00000 -0.00016 0.00003 0.00014 156 20 O 1S -0.00171 0.99271 -0.00008 -0.00010 0.00012 157 2S 0.00003 0.02571 -0.00007 -0.00020 0.00043 158 2PX 0.00000 0.00019 0.00009 -0.00009 0.00000 159 2PY 0.00001 -0.00086 0.00000 -0.00002 -0.00004 160 2PZ 0.00002 -0.00017 -0.00005 0.00006 0.00000 161 3S -0.00021 0.01305 0.00165 0.00241 -0.00394 162 3PX -0.00010 0.00040 -0.00058 0.00080 -0.00059 163 3PY -0.00008 -0.00035 0.00011 0.00026 0.00072 164 3PZ 0.00001 -0.00015 0.00043 -0.00020 0.00013 165 4XX 0.00004 -0.00821 -0.00016 -0.00031 0.00027 166 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139 18 H 1S -0.04393 0.02074 -0.04032 -0.04774 0.08743 140 2S -0.02061 0.01085 -0.01960 -0.03185 0.05449 141 19 O 1S -0.00617 -0.02286 0.00067 -0.01518 0.00255 142 2S 0.01582 0.05234 -0.00241 0.03410 -0.00466 143 2PX 0.00165 -0.01860 0.13048 0.02107 -0.07009 144 2PY -0.03352 -0.18219 -0.02515 -0.08426 0.00677 145 2PZ 0.00596 -0.03610 0.14633 0.03578 0.06581 146 3S 0.01534 0.07445 -0.00144 0.05651 -0.01670 147 3PX -0.00302 -0.01582 0.07552 0.00970 -0.03834 148 3PY -0.01970 -0.10877 -0.01495 -0.05001 0.00117 149 3PZ 0.00491 -0.01654 0.08579 0.02096 0.03475 150 4XX 0.00231 0.00697 0.00104 0.00280 0.00070 151 4YY -0.00218 -0.01584 -0.00266 -0.00730 0.00113 152 4ZZ 0.00121 0.00768 0.00114 0.00214 0.00040 153 4XY -0.00226 -0.00871 0.00860 -0.00057 -0.00320 154 4XZ -0.00037 -0.00443 0.00063 -0.00139 0.00020 155 4YZ 0.00180 0.00281 0.01081 0.00448 0.00279 156 20 O 1S -0.00746 -0.02276 0.00074 -0.01524 -0.00358 157 2S 0.01885 0.05204 -0.00240 0.03425 0.00679 158 2PX -0.01043 -0.02069 0.12979 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0.00000 0.00000 0.00001 183 4XY 0.00019 -0.00005 -0.00001 0.00001 0.00007 184 4XZ 0.00012 0.00000 0.00000 0.00000 0.00001 185 4YZ 0.00011 0.00000 0.00007 -0.00001 0.00002 186 22 H 1S 0.00000 0.00007 0.00000 0.00002 0.00003 187 2S -0.00017 0.00076 0.00003 0.00005 -0.00013 188 23 H 1S 0.00000 -0.00001 0.00003 0.00000 0.00000 189 2S -0.00031 -0.00025 -0.00010 0.00000 0.00000 171 172 173 174 175 171 21 C 1S 2.05024 172 2S -0.01451 0.34521 173 2PX 0.00000 0.00000 0.41087 174 2PY 0.00000 0.00000 0.00000 0.28645 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.43266 176 3S -0.02849 0.21744 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08560 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04390 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08413 180 4XX -0.00138 -0.00024 0.00000 0.00000 0.00000 181 4YY -0.00102 -0.00768 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00076 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00194 0.03413 0.00155 0.00006 0.09932 187 2S -0.00115 0.01754 0.00141 0.00004 0.05870 188 23 H 1S -0.00192 0.03395 0.08813 0.00000 0.01287 189 2S -0.00116 0.01716 0.05097 0.00000 0.00861 176 177 178 179 180 176 3S 0.24008 177 3PX 0.00000 0.06170 178 3PY 0.00000 0.00000 0.02860 179 3PZ 0.00000 0.00000 0.00000 0.06524 180 4XX 0.00113 0.00000 0.00000 0.00000 0.00295 181 4YY -0.00810 0.00000 0.00000 0.00000 -0.00035 182 4ZZ 0.00244 0.00000 0.00000 0.00000 -0.00050 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04269 0.00019 0.00003 0.04357 -0.00144 187 2S 0.02631 0.00019 0.00002 0.02794 -0.00552 188 23 H 1S 0.04179 0.04376 0.00000 0.00269 0.00727 189 2S 0.02480 0.03484 0.00000 0.00072 0.00792 181 182 183 184 185 181 4YY 0.00325 182 4ZZ -0.00042 0.00309 183 4XY 0.00000 0.00000 0.00260 184 4XZ 0.00000 0.00000 0.00000 0.00126 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00226 186 22 H 1S -0.00138 0.00901 0.00000 0.00013 0.00001 187 2S -0.00266 0.00944 0.00000 -0.00002 0.00000 188 23 H 1S -0.00141 -0.00144 0.00000 0.00197 0.00000 189 2S -0.00278 -0.00452 0.00000 0.00040 0.00000 186 187 188 189 186 22 H 1S 0.22249 187 2S 0.11622 0.18247 188 23 H 1S -0.00058 -0.01095 0.22292 189 2S -0.01000 -0.04059 0.11308 0.16304 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70111 3 2PX 0.66190 4 2PY 0.73776 5 2PZ 0.68624 6 3S 0.50165 7 3PX 0.30882 8 3PY 0.20552 9 3PZ 0.30449 10 4XX -0.01071 11 4YY 0.00129 12 4ZZ -0.00578 13 4XY 0.00845 14 4XZ 0.00561 15 4YZ 0.00972 16 2 C 1S 1.99277 17 2S 0.70359 18 2PX 0.62766 19 2PY 0.72205 20 2PZ 0.68456 21 3S 0.59616 22 3PX 0.30763 23 3PY 0.25467 24 3PZ 0.26009 25 4XX -0.01416 26 4YY 0.01081 27 4ZZ -0.00516 28 4XY 0.00460 29 4XZ 0.00738 30 4YZ 0.00664 31 3 C 1S 1.99274 32 2S 0.70398 33 2PX 0.62418 34 2PY 0.72466 35 2PZ 0.68619 36 3S 0.59244 37 3PX 0.31409 38 3PY 0.25071 39 3PZ 0.25987 40 4XX -0.01486 41 4YY 0.01114 42 4ZZ -0.00515 43 4XY 0.00448 44 4XZ 0.00707 45 4YZ 0.00676 46 4 C 1S 1.99196 47 2S 0.70183 48 2PX 0.65992 49 2PY 0.73968 50 2PZ 0.68516 51 3S 0.50177 52 3PX 0.31363 53 3PY 0.20230 54 3PZ 0.30392 55 4XX -0.01083 56 4YY 0.00082 57 4ZZ -0.00520 58 4XY 0.00850 59 4XZ 0.00574 60 4YZ 0.00962 61 5 H 1S 0.53351 62 2S 0.35183 63 6 H 1S 0.53350 64 2S 0.35142 65 7 C 1S 1.99235 66 2S 0.70512 67 2PX 0.59432 68 2PY 0.76232 69 2PZ 0.64851 70 3S 0.49498 71 3PX 0.23599 72 3PY 0.16521 73 3PZ 0.28729 74 4XX -0.00735 75 4YY 0.01038 76 4ZZ -0.00640 77 4XY 0.01149 78 4XZ 0.01085 79 4YZ 0.01459 80 8 H 1S 0.53125 81 2S 0.29480 82 9 C 1S 1.99231 83 2S 0.70583 84 2PX 0.59682 85 2PY 0.75664 86 2PZ 0.65264 87 3S 0.49159 88 3PX 0.23769 89 3PY 0.16028 90 3PZ 0.28971 91 4XX -0.00760 92 4YY 0.00927 93 4ZZ -0.00605 94 4XY 0.01205 95 4XZ 0.01057 96 4YZ 0.01471 97 10 H 1S 0.53083 98 2S 0.29490 99 11 H 1S 0.53338 100 2S 0.33947 101 12 H 1S 0.53330 102 2S 0.33841 103 13 C 1S 1.99222 104 2S 0.68084 105 2PX 0.71947 106 2PY 0.69049 107 2PZ 0.69602 108 3S 0.58774 109 3PX 0.33858 110 3PY 0.26464 111 3PZ 0.28573 112 4XX 0.00474 113 4YY -0.00218 114 4ZZ -0.00044 115 4XY 0.00734 116 4XZ 0.00922 117 4YZ 0.00765 118 14 H 1S 0.52701 119 2S 0.32572 120 15 H 1S 0.52564 121 2S 0.33000 122 16 C 1S 1.99222 123 2S 0.68095 124 2PX 0.71997 125 2PY 0.68993 126 2PZ 0.69579 127 3S 0.58732 128 3PX 0.33881 129 3PY 0.26146 130 3PZ 0.28727 131 4XX 0.00498 132 4YY -0.00236 133 4ZZ -0.00050 134 4XY 0.00686 135 4XZ 0.00945 136 4YZ 0.00783 137 17 H 1S 0.52728 138 2S 0.32605 139 18 H 1S 0.52565 140 2S 0.32976 141 19 O 1S 1.99238 142 2S 0.89963 143 2PX 0.93148 144 2PY 0.95191 145 2PZ 1.01269 146 3S 1.02409 147 3PX 0.52053 148 3PY 0.56785 149 3PZ 0.58253 150 4XX 0.00077 151 4YY -0.00188 152 4ZZ -0.00641 153 4XY 0.00778 154 4XZ 0.00378 155 4YZ 0.00643 156 20 O 1S 1.99238 157 2S 0.89928 158 2PX 0.93159 159 2PY 0.94637 160 2PZ 1.01824 161 3S 1.02496 162 3PX 0.52122 163 3PY 0.56347 164 3PZ 0.58784 165 4XX 0.00078 166 4YY -0.00128 167 4ZZ -0.00682 168 4XY 0.00750 169 4XZ 0.00395 170 4YZ 0.00608 171 21 C 1S 1.99200 172 2S 0.71305 173 2PX 0.70461 174 2PY 0.51752 175 2PZ 0.73620 176 3S 0.47482 177 3PX 0.23312 178 3PY 0.10727 179 3PZ 0.25306 180 4XX 0.01157 181 4YY 0.00105 182 4ZZ 0.01384 183 4XY 0.01834 184 4XZ 0.00810 185 4YZ 0.01565 186 22 H 1S 0.53892 187 2S 0.31043 188 23 H 1S 0.53861 189 2S 0.30639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930240 0.548957 -0.043061 0.514669 0.368932 -0.050765 2 C 0.548957 5.027187 -0.025368 -0.041488 -0.054410 0.006264 3 C -0.043061 -0.025368 5.019823 0.556052 0.006250 -0.054240 4 C 0.514669 -0.041488 0.556052 4.914596 -0.050262 0.368587 5 H 0.368932 -0.054410 0.006250 -0.050262 0.623232 -0.007195 6 H -0.050765 0.006264 -0.054240 0.368587 -0.007195 0.623490 7 C -0.036915 0.115397 -0.011491 -0.030593 0.000606 0.000026 8 H -0.007405 -0.027503 0.001389 0.001956 0.000844 -0.000011 9 C -0.032860 -0.012080 0.110293 -0.030608 -0.000030 0.000638 10 H 0.002230 0.001311 -0.024204 -0.006962 -0.000015 0.000738 11 H 0.006960 0.000165 0.363479 -0.043124 -0.000144 -0.007711 12 H -0.042948 0.363317 0.000202 0.006989 -0.007708 -0.000141 13 C -0.031063 -0.033711 0.376530 -0.022086 -0.000141 0.005676 14 H 0.001121 0.001546 -0.033174 0.003402 0.000016 -0.000192 15 H 0.001824 0.002313 -0.039119 -0.005804 0.000006 -0.000077 16 C -0.021261 0.375156 -0.034252 -0.031069 0.005650 -0.000157 17 H 0.003578 -0.033258 0.001734 0.001046 -0.000189 0.000016 18 H -0.006097 -0.038833 0.002086 0.001966 -0.000075 0.000005 19 O 0.000944 -0.000538 -0.014777 0.000861 0.000002 -0.000026 20 O 0.001124 -0.015737 -0.000434 0.000857 -0.000026 0.000002 21 C -0.000116 -0.000002 0.000018 -0.000120 0.000000 -0.000001 22 H -0.000066 0.000708 0.000638 -0.000052 0.000000 0.000000 23 H 0.000013 -0.000101 -0.000094 0.000011 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036915 -0.007405 -0.032860 0.002230 0.006960 -0.042948 2 C 0.115397 -0.027503 -0.012080 0.001311 0.000165 0.363317 3 C -0.011491 0.001389 0.110293 -0.024204 0.363479 0.000202 4 C -0.030593 0.001956 -0.030608 -0.006962 -0.043124 0.006989 5 H 0.000606 0.000844 -0.000030 -0.000015 -0.000144 -0.007708 6 H 0.000026 -0.000011 0.000638 0.000738 -0.007711 -0.000141 7 C 4.956414 0.385965 0.493843 -0.039393 0.001569 -0.012097 8 H 0.385965 0.540426 -0.038991 -0.000351 -0.000036 -0.001818 9 C 0.493843 -0.038991 4.950620 0.385440 -0.010867 0.001886 10 H -0.039393 -0.000351 0.385440 0.536643 -0.001280 -0.000041 11 H 0.001569 -0.000036 -0.010867 -0.001280 0.610780 0.000000 12 H -0.012097 -0.001818 0.001886 -0.000041 0.000000 0.610644 13 C -0.016517 0.000307 -0.006404 0.000635 -0.051578 0.005335 14 H 0.000973 -0.000065 -0.013207 0.000680 -0.000806 -0.000177 15 H 0.000361 0.000005 0.002290 -0.000085 -0.000601 -0.000121 16 C -0.008174 0.001039 -0.017867 0.000368 0.005360 -0.051247 17 H -0.012375 0.000701 0.000976 -0.000064 -0.000172 -0.000805 18 H 0.002427 -0.000094 0.000378 0.000004 -0.000126 -0.000640 19 O -0.033310 0.002459 0.208669 -0.037941 0.001052 -0.000021 20 O 0.206200 -0.038243 -0.032890 0.002481 -0.000018 0.001181 21 C -0.051958 0.005726 -0.051465 0.005808 -0.000062 -0.000084 22 H 0.005363 -0.000344 0.005558 -0.000327 0.000009 0.000012 23 H 0.003329 0.000087 0.003154 0.000062 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031063 0.001121 0.001824 -0.021261 0.003578 -0.006097 2 C -0.033711 0.001546 0.002313 0.375156 -0.033258 -0.038833 3 C 0.376530 -0.033174 -0.039119 -0.034252 0.001734 0.002086 4 C -0.022086 0.003402 -0.005804 -0.031069 0.001046 0.001966 5 H -0.000141 0.000016 0.000006 0.005650 -0.000189 -0.000075 6 H 0.005676 -0.000192 -0.000077 -0.000157 0.000016 0.000005 7 C -0.016517 0.000973 0.000361 -0.008174 -0.012375 0.002427 8 H 0.000307 -0.000065 0.000005 0.001039 0.000701 -0.000094 9 C -0.006404 -0.013207 0.002290 -0.017867 0.000976 0.000378 10 H 0.000635 0.000680 -0.000085 0.000368 -0.000064 0.000004 11 H -0.051578 -0.000806 -0.000601 0.005360 -0.000172 -0.000126 12 H 0.005335 -0.000177 -0.000121 -0.051247 -0.000805 -0.000640 13 C 5.062687 0.351426 0.373090 0.338540 -0.030597 -0.032477 14 H 0.351426 0.605793 -0.040771 -0.030327 -0.013662 0.004618 15 H 0.373090 -0.040771 0.603921 -0.032841 0.004565 -0.013422 16 C 0.338540 -0.030327 -0.032841 5.063439 0.351949 0.372797 17 H -0.030597 -0.013662 0.004565 0.351949 0.605331 -0.040385 18 H -0.032477 0.004618 -0.013422 0.372797 -0.040385 0.603155 19 O -0.008977 0.017526 0.000154 0.000903 0.000152 -0.000037 20 O 0.000675 0.000199 -0.000035 -0.008758 0.016934 0.000157 21 C -0.000315 -0.000496 -0.000041 -0.000176 -0.000527 -0.000038 22 H 0.000951 -0.002040 0.000030 0.000820 -0.001960 0.000034 23 H 0.000069 0.000351 -0.000002 0.000080 0.000348 -0.000002 19 20 21 22 23 1 C 0.000944 0.001124 -0.000116 -0.000066 0.000013 2 C -0.000538 -0.015737 -0.000002 0.000708 -0.000101 3 C -0.014777 -0.000434 0.000018 0.000638 -0.000094 4 C 0.000861 0.000857 -0.000120 -0.000052 0.000011 5 H 0.000002 -0.000026 0.000000 0.000000 0.000000 6 H -0.000026 0.000002 -0.000001 0.000000 0.000000 7 C -0.033310 0.206200 -0.051958 0.005363 0.003329 8 H 0.002459 -0.038243 0.005726 -0.000344 0.000087 9 C 0.208669 -0.032890 -0.051465 0.005558 0.003154 10 H -0.037941 0.002481 0.005808 -0.000327 0.000062 11 H 0.001052 -0.000018 -0.000062 0.000009 0.000000 12 H -0.000021 0.001181 -0.000084 0.000012 0.000000 13 C -0.008977 0.000675 -0.000315 0.000951 0.000069 14 H 0.017526 0.000199 -0.000496 -0.002040 0.000351 15 H 0.000154 -0.000035 -0.000041 0.000030 -0.000002 16 C 0.000903 -0.008758 -0.000176 0.000820 0.000080 17 H 0.000152 0.016934 -0.000527 -0.001960 0.000348 18 H -0.000037 0.000157 -0.000038 0.000034 -0.000002 19 O 8.236141 -0.040336 0.245646 -0.046586 -0.038403 20 O -0.040336 8.240964 0.246616 -0.046849 -0.038504 21 C 0.245646 0.246616 4.679017 0.358168 0.364615 22 H -0.046586 -0.046849 0.358168 0.637403 -0.062123 23 H -0.038403 -0.038504 0.364615 -0.062123 0.612115 Mulliken charges: 1 1 C -0.108035 2 C -0.159291 3 C -0.158281 4 C -0.108825 5 H 0.114658 6 H 0.115073 7 C 0.080351 8 H 0.173958 9 C 0.083526 10 H 0.174262 11 H 0.127150 12 H 0.128282 13 C -0.282056 14 H 0.147264 15 H 0.144360 16 C -0.279972 17 H 0.146666 18 H 0.144597 19 O -0.493558 20 O -0.495561 21 C 0.199787 22 H 0.150650 23 H 0.154995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006623 2 C -0.031010 3 C -0.031131 4 C 0.006248 7 C 0.254309 9 C 0.257788 13 C 0.009568 16 C 0.011291 19 O -0.493558 20 O -0.495561 21 C 0.505432 APT charges: 1 1 C -0.464033 2 C -0.613992 3 C -0.612592 4 C -0.458523 5 H 0.580686 6 H 0.582343 7 C -0.354437 8 H 0.512396 9 C -0.350671 10 H 0.508290 11 H 0.458109 12 H 0.455967 13 C -0.861697 14 H 0.330404 15 H 0.548242 16 C -0.860830 17 H 0.332912 18 H 0.546930 19 O -0.343854 20 O -0.347772 21 C -0.543140 22 H 0.327175 23 H 0.628090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.116653 2 C -0.158025 3 C -0.154483 4 C 0.123820 7 C 0.157959 9 C 0.157619 13 C 0.016948 16 C 0.019012 19 O -0.343854 20 O -0.347772 21 C 0.412125 Electronic spatial extent (au): = 1397.5719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3427 Y= -0.0016 Z= -0.1823 Tot= 0.3882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0296 YY= -65.9708 ZZ= -61.8030 XY= 0.0454 XZ= -2.9184 YZ= -0.1359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4285 YY= -1.3697 ZZ= 2.7981 XY= 0.0454 XZ= -2.9184 YZ= -0.1359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.3885 YYY= 0.4052 ZZZ= -2.1775 XYY= 4.8778 XXY= -0.4693 XXZ= 1.3105 XZZ= -3.0749 YZZ= -0.1504 YYZ= -5.1761 XYZ= 0.2802 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -938.9949 YYYY= -455.7662 ZZZZ= -404.8656 XXXY= 0.9178 XXXZ= -20.2425 YYYX= -0.2960 YYYZ= -0.2313 ZZZX= -1.5301 ZZZY= 0.6331 XXYY= -257.2516 XXZZ= -217.1621 YYZZ= -137.7006 XXYZ= -0.6030 YYXZ= -3.6589 ZZXY= -0.1418 N-N= 6.596493634500D+02 E-N=-2.484417137915D+03 KE= 4.959022960993D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171659 29.026908 2 O -19.170636 29.026924 3 O -10.293931 15.889682 4 O -10.237207 15.882640 5 O -10.236318 15.891238 6 O -10.186622 15.887133 7 O -10.185734 15.886686 8 O -10.180565 15.882831 9 O -10.180359 15.889304 10 O -10.167068 15.879158 11 O -10.166119 15.883159 12 O -1.088638 2.283103 13 O -0.999294 2.770041 14 O -0.834892 1.401352 15 O -0.761610 1.695514 16 O -0.735107 1.528547 17 O -0.733660 1.490893 18 O -0.642810 1.914682 19 O -0.612680 1.576936 20 O -0.602198 1.578251 21 O -0.586093 1.389329 22 O -0.529029 1.258496 23 O -0.511680 1.106250 24 O -0.494604 1.026078 25 O -0.470097 1.357928 26 O -0.443020 1.190194 27 O -0.442479 1.446462 28 O -0.435667 1.697839 29 O -0.409818 1.401129 30 O -0.403234 1.221506 31 O -0.388694 1.885114 32 O -0.382889 1.235710 33 O -0.371935 1.409507 34 O -0.356111 1.336468 35 O -0.347699 2.493109 36 O -0.325456 1.443596 37 O -0.316948 1.395470 38 O -0.314098 1.827448 39 O -0.281416 1.455995 40 O -0.200474 1.322275 41 O -0.181750 1.786260 42 V -0.004753 1.461643 43 V 0.021762 1.628661 44 V 0.080051 0.953631 45 V 0.106594 1.055568 46 V 0.112867 1.985648 47 V 0.121364 1.022050 48 V 0.124014 1.455598 49 V 0.130944 1.370781 50 V 0.140105 1.268420 51 V 0.146894 1.233765 52 V 0.163668 1.859562 53 V 0.167368 1.754538 54 V 0.175029 1.311626 55 V 0.192159 1.271572 56 V 0.192829 1.910508 57 V 0.203005 1.250763 58 V 0.227527 1.249960 59 V 0.236024 1.181145 60 V 0.246483 1.432028 61 V 0.252028 1.457981 62 V 0.302520 1.707632 63 V 0.325840 1.469237 64 V 0.331617 2.000696 65 V 0.368889 2.430259 66 V 0.439858 2.002792 67 V 0.468379 1.793751 68 V 0.489370 1.809434 69 V 0.490288 1.629897 70 V 0.511915 2.145625 71 V 0.528629 1.928348 72 V 0.542828 2.474663 73 V 0.545194 2.001734 74 V 0.553290 1.886747 75 V 0.559080 2.216125 76 V 0.578097 2.094382 77 V 0.603670 2.298458 78 V 0.618570 2.025992 79 V 0.649386 2.430629 80 V 0.651236 2.076832 81 V 0.675116 2.478415 82 V 0.694420 2.458863 83 V 0.713427 2.486729 84 V 0.718572 2.393416 85 V 0.751146 2.575227 86 V 0.764433 2.596264 87 V 0.776383 2.223860 88 V 0.801939 2.599892 89 V 0.806294 2.461461 90 V 0.815647 2.593726 91 V 0.834314 2.480714 92 V 0.849548 2.718800 93 V 0.855122 2.375261 94 V 0.858857 2.730310 95 V 0.881326 2.621202 96 V 0.884295 2.716012 97 V 0.891894 2.810238 98 V 0.893400 2.488965 99 V 0.897867 2.572535 100 V 0.912076 2.687286 101 V 0.928085 2.630298 102 V 0.944834 2.568564 103 V 0.953612 2.689849 104 V 0.997743 2.259703 105 V 1.026091 2.592244 106 V 1.027672 2.756264 107 V 1.041378 2.238384 108 V 1.090275 3.167330 109 V 1.101470 2.911216 110 V 1.132349 2.478607 111 V 1.176201 3.007208 112 V 1.179905 2.723590 113 V 1.221648 2.509724 114 V 1.240189 2.463891 115 V 1.275858 2.603182 116 V 1.297951 2.588293 117 V 1.377786 2.760028 118 V 1.385511 2.691122 119 V 1.418099 2.559793 120 V 1.422696 2.602064 121 V 1.443976 2.628067 122 V 1.481875 2.629386 123 V 1.486468 2.831838 124 V 1.522146 2.788725 125 V 1.529817 2.748747 126 V 1.603007 2.759848 127 V 1.649206 2.775615 128 V 1.672923 2.875617 129 V 1.704122 2.897988 130 V 1.732362 2.928123 131 V 1.778697 3.071403 132 V 1.784561 2.973319 133 V 1.789476 3.064611 134 V 1.865129 3.097915 135 V 1.867729 3.265864 136 V 1.897723 3.195825 137 V 1.917768 3.469409 138 V 1.929438 3.782385 139 V 1.962225 3.389634 140 V 1.982242 3.519529 141 V 1.987040 3.401877 142 V 2.007392 3.394083 143 V 2.027960 3.514145 144 V 2.037517 3.450549 145 V 2.042655 3.779348 146 V 2.109238 3.508439 147 V 2.131508 3.528897 148 V 2.147140 3.676131 149 V 2.173237 3.689734 150 V 2.205706 3.472243 151 V 2.239907 3.501943 152 V 2.253720 3.608558 153 V 2.265495 3.506636 154 V 2.295020 3.551979 155 V 2.312803 3.952612 156 V 2.331645 3.613059 157 V 2.379295 3.752195 158 V 2.410354 3.714627 159 V 2.421540 3.879190 160 V 2.441115 3.909792 161 V 2.465204 3.872583 162 V 2.476018 3.887732 163 V 2.527095 3.943499 164 V 2.545503 3.986073 165 V 2.600977 4.308208 166 V 2.649786 4.491529 167 V 2.667893 4.242479 168 V 2.690951 4.231631 169 V 2.699805 4.323118 170 V 2.709855 4.392352 171 V 2.733855 4.266913 172 V 2.760799 4.353591 173 V 2.845297 4.540379 174 V 2.858164 4.628581 175 V 2.877290 4.587961 176 V 2.955140 4.800169 177 V 3.128033 4.888939 178 V 3.161749 4.879597 179 V 4.018395 10.852541 180 V 4.144180 10.694132 181 V 4.151785 10.184344 182 V 4.243533 10.334737 183 V 4.275797 10.289547 184 V 4.373495 10.564267 185 V 4.414159 10.401968 186 V 4.462498 10.401248 187 V 4.498460 10.429800 188 V 4.674919 10.790605 189 V 4.915450 11.766813 Total kinetic energy from orbitals= 4.959022960993D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 189.363 0.741 178.121 -7.151 0.411 128.154 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 0.022192761 -0.025184551 -0.001525233 2 6 -0.010939429 0.005467104 0.003586883 3 6 -0.011289157 -0.005732301 0.003286248 4 6 0.020403383 0.026399610 -0.000921619 5 1 -0.001067789 0.001883016 -0.001934336 6 1 -0.001075106 -0.001841707 -0.001803867 7 6 -0.013331492 0.016917274 0.013456897 8 1 -0.004225162 -0.005982353 -0.009779533 9 6 -0.013315716 -0.017811517 0.013031513 10 1 -0.004127704 0.005947605 -0.009863237 11 1 0.004357354 -0.000007991 -0.000425580 12 1 0.004533532 -0.000265322 -0.000279471 13 6 -0.000825420 -0.009159862 0.012692372 14 1 0.009030055 0.000362245 -0.002885448 15 1 -0.004665546 0.001826748 -0.004645840 16 6 -0.000507691 0.008658014 0.013307051 17 1 0.008938556 -0.000033119 -0.003057366 18 1 -0.004710136 -0.001745699 -0.004876636 19 8 -0.006765333 0.016626697 -0.000670292 20 8 -0.006538422 -0.016771363 -0.001505549 21 6 0.022289383 0.000742433 -0.021233491 22 1 -0.007345354 -0.000044875 -0.001924729 23 1 -0.001015568 -0.000250085 0.007971262 ------------------------------------------------------------------- Cartesian Forces: Max 0.026399610 RMS 0.009878683 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018253031 RMS 0.004004648 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 --- -0.03200 0.00062 0.00110 0.00398 0.00484 Eigenvalues --- 0.01031 0.01085 0.01180 0.01205 0.01471 Eigenvalues --- 0.01616 0.01801 0.01961 0.02057 0.02332 Eigenvalues --- 0.02764 0.03117 0.03457 0.03754 0.04130 Eigenvalues --- 0.04224 0.04988 0.05530 0.05671 0.05874 Eigenvalues --- 0.06262 0.06351 0.06665 0.07201 0.07367 Eigenvalues --- 0.07621 0.08729 0.09333 0.09524 0.11679 Eigenvalues --- 0.11798 0.12200 0.14192 0.16695 0.17028 Eigenvalues --- 0.19480 0.22717 0.24890 0.25118 0.26647 Eigenvalues --- 0.27945 0.28588 0.29274 0.30022 0.30578 Eigenvalues --- 0.31432 0.31699 0.32950 0.34285 0.34475 Eigenvalues --- 0.34946 0.35099 0.35854 0.36160 0.36258 Eigenvalues --- 0.42325 0.45436 0.46765 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D60 1 -0.49395 -0.46444 0.25569 -0.25272 0.20094 D58 D67 D71 R5 R10 1 -0.20048 -0.18805 0.18109 -0.14028 -0.13062 RFO step: Lambda0=2.291815470D-04 Lambda=-1.90958353D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.02931242 RMS(Int)= 0.00054748 Iteration 2 RMS(Cart)= 0.00041827 RMS(Int)= 0.00027699 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00027699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58908 0.01818 0.00000 0.01905 0.01891 2.60799 R2 2.70353 -0.01713 0.00000 -0.03020 -0.03034 2.67319 R3 2.05069 0.00173 0.00000 0.00380 0.00380 2.05449 R4 4.12565 0.00786 0.00000 0.10872 0.10913 4.23478 R5 4.36271 0.00801 0.00000 0.13140 0.13120 4.49391 R6 2.06131 -0.00102 0.00000 -0.00212 -0.00212 2.05919 R7 2.84767 0.00235 0.00000 0.00886 0.00883 2.85650 R8 2.58593 0.01825 0.00000 0.02008 0.02009 2.60602 R9 4.21582 0.00618 0.00000 0.08844 0.08855 4.30436 R10 4.38526 0.00784 0.00000 0.13052 0.13041 4.51567 R11 2.06008 -0.00058 0.00000 -0.00144 -0.00144 2.05864 R12 2.84500 0.00314 0.00000 0.01074 0.01069 2.85569 R13 2.05145 0.00155 0.00000 0.00350 0.00350 2.05495 R14 2.02643 -0.00004 0.00000 0.00189 0.00185 2.02829 R15 2.60374 0.00331 0.00000 0.00633 0.00660 2.61035 R16 2.67188 -0.00837 0.00000 -0.02615 -0.02622 2.64566 R17 2.02389 0.00017 0.00000 0.00278 0.00291 2.02680 R18 2.66662 -0.00976 0.00000 -0.02763 -0.02769 2.63893 R19 2.09567 -0.00644 0.00000 -0.01547 -0.01545 2.08022 R20 2.09911 -0.00680 0.00000 -0.01555 -0.01555 2.08356 R21 2.91057 0.00451 0.00000 0.02007 0.01983 2.93040 R22 4.34899 0.00366 0.00000 0.06247 0.06252 4.41152 R23 2.09495 -0.00890 0.00000 -0.01747 -0.01747 2.07749 R24 2.09923 -0.00697 0.00000 -0.01575 -0.01575 2.08347 R25 2.74788 -0.01411 0.00000 -0.03825 -0.03825 2.70963 R26 2.74610 -0.01215 0.00000 -0.03683 -0.03676 2.70934 R27 2.07355 -0.00106 0.00000 -0.00001 -0.00011 2.07344 R28 2.07536 -0.00175 0.00000 0.00062 0.00062 2.07598 A1 2.06314 -0.00037 0.00000 0.00175 0.00149 2.06462 A2 2.12792 -0.00126 0.00000 -0.01541 -0.01538 2.11254 A3 2.07613 0.00123 0.00000 0.00975 0.00969 2.08582 A4 1.65723 0.00517 0.00000 0.03864 0.03826 1.69549 A5 1.53353 0.00306 0.00000 0.02603 0.02613 1.55965 A6 2.11563 -0.00131 0.00000 -0.01570 -0.01612 2.09951 A7 2.11562 0.00037 0.00000 -0.00569 -0.00561 2.11001 A8 1.69683 -0.00020 0.00000 0.00838 0.00889 1.70572 A9 1.66580 -0.00198 0.00000 -0.01759 -0.01743 1.64837 A10 1.36759 0.00171 0.00000 0.02434 0.02468 1.39227 A11 2.11908 -0.00231 0.00000 -0.02559 -0.02546 2.09362 A12 1.99802 -0.00020 0.00000 0.01048 0.01031 2.00833 A13 1.64037 0.00538 0.00000 0.04078 0.04052 1.68088 A14 1.52232 0.00279 0.00000 0.02271 0.02299 1.54531 A15 2.11674 -0.00139 0.00000 -0.01608 -0.01655 2.10019 A16 2.12218 -0.00021 0.00000 -0.00634 -0.00628 2.11589 A17 1.70781 -0.00086 0.00000 0.00366 0.00410 1.71192 A18 1.64419 -0.00181 0.00000 -0.01312 -0.01300 1.63119 A19 1.37959 0.00125 0.00000 0.02223 0.02256 1.40216 A20 2.09156 -0.00173 0.00000 -0.01786 -0.01809 2.07347 A21 1.99971 0.00066 0.00000 0.01184 0.01167 2.01138 A22 2.06590 0.00018 0.00000 0.00265 0.00254 2.06845 A23 2.07476 0.00116 0.00000 0.01022 0.01004 2.08480 A24 2.12724 -0.00174 0.00000 -0.01692 -0.01695 2.11029 A25 1.88642 -0.00082 0.00000 -0.00807 -0.00807 1.87835 A26 1.78444 0.00554 0.00000 0.03360 0.03341 1.81786 A27 2.34077 -0.00587 0.00000 -0.05139 -0.05157 2.28920 A28 1.94142 0.00658 0.00000 0.04167 0.04113 1.98255 A29 1.91255 -0.00234 0.00000 -0.00619 -0.00635 1.90620 A30 1.87697 -0.00116 0.00000 -0.00904 -0.00900 1.86798 A31 1.78253 0.00460 0.00000 0.02874 0.02867 1.81121 A32 2.35049 -0.00655 0.00000 -0.05371 -0.05392 2.29658 A33 1.91636 -0.00124 0.00000 -0.00427 -0.00452 1.91184 A34 1.94678 0.00644 0.00000 0.04183 0.04114 1.98792 A35 1.92026 -0.00209 0.00000 -0.00599 -0.00582 1.91443 A36 1.87739 0.00105 0.00000 0.00282 0.00284 1.88022 A37 1.97620 -0.00117 0.00000 -0.00583 -0.00598 1.97022 A38 1.84403 0.00021 0.00000 0.00075 0.00069 1.84472 A39 1.92954 0.00229 0.00000 0.01025 0.01021 1.93975 A40 1.91097 -0.00023 0.00000 -0.00175 -0.00168 1.90929 A41 2.16887 0.00009 0.00000 0.01454 0.01453 2.18340 A42 1.97625 -0.00150 0.00000 -0.00547 -0.00554 1.97071 A43 1.92155 -0.00196 0.00000 -0.00832 -0.00820 1.91335 A44 1.87553 0.00110 0.00000 0.00370 0.00365 1.87917 A45 1.92984 0.00236 0.00000 0.01017 0.01012 1.93996 A46 1.91090 0.00060 0.00000 0.00017 0.00024 1.91115 A47 1.84426 -0.00056 0.00000 -0.00002 -0.00005 1.84422 A48 1.86809 -0.00079 0.00000 -0.00175 -0.00163 1.86646 A49 1.86852 -0.00127 0.00000 -0.00168 -0.00161 1.86692 A50 1.85903 0.00562 0.00000 0.01341 0.01329 1.87232 A51 1.89667 -0.00089 0.00000 0.00692 0.00684 1.90351 A52 1.89020 0.00060 0.00000 0.01455 0.01407 1.90427 A53 1.89786 -0.00009 0.00000 0.00973 0.00975 1.90761 A54 1.89070 0.00112 0.00000 0.01577 0.01532 1.90602 A55 2.02274 -0.00539 0.00000 -0.05513 -0.05504 1.96770 A56 1.77438 0.00087 0.00000 -0.00318 -0.00323 1.77114 D1 -1.17792 0.00224 0.00000 0.01706 0.01736 -1.16056 D2 -1.64104 0.00371 0.00000 0.03448 0.03435 -1.60669 D3 -2.95012 -0.00053 0.00000 -0.01415 -0.01356 -2.96367 D4 0.55746 0.00322 0.00000 0.01945 0.01957 0.57703 D5 1.77035 0.00000 0.00000 -0.00517 -0.00501 1.76534 D6 1.30723 0.00147 0.00000 0.01224 0.01198 1.31921 D7 -0.00184 -0.00277 0.00000 -0.03639 -0.03593 -0.03777 D8 -2.77745 0.00098 0.00000 -0.00278 -0.00281 -2.78025 D9 -0.00664 0.00037 0.00000 0.00385 0.00379 -0.00285 D10 2.95161 -0.00220 0.00000 -0.02200 -0.02253 2.92908 D11 -2.96077 0.00282 0.00000 0.02824 0.02864 -2.93214 D12 -0.00253 0.00025 0.00000 0.00239 0.00232 -0.00021 D13 1.02169 -0.00210 0.00000 -0.02236 -0.02236 0.99933 D14 3.03875 -0.00248 0.00000 -0.01687 -0.01717 3.02159 D15 -3.12577 -0.00242 0.00000 -0.02899 -0.02863 3.12879 D16 -1.10870 -0.00280 0.00000 -0.02351 -0.02344 -1.13214 D17 -1.10868 -0.00302 0.00000 -0.02016 -0.01996 -1.12864 D18 0.90838 -0.00340 0.00000 -0.01467 -0.01477 0.89362 D19 -0.53812 -0.00318 0.00000 -0.02064 -0.02067 -0.55879 D20 -2.70841 -0.00367 0.00000 -0.02358 -0.02361 -2.73201 D21 1.57434 -0.00261 0.00000 -0.02130 -0.02132 1.55301 D22 1.19250 0.00177 0.00000 0.01299 0.01259 1.20509 D23 -0.97779 0.00128 0.00000 0.01005 0.00965 -0.96814 D24 -2.97823 0.00234 0.00000 0.01234 0.01194 -2.96629 D25 1.35742 -0.00040 0.00000 -0.00949 -0.00926 1.34816 D26 -0.81287 -0.00088 0.00000 -0.01242 -0.01220 -0.82506 D27 -2.81331 0.00018 0.00000 -0.01014 -0.00991 -2.82322 D28 2.94644 0.00056 0.00000 0.01577 0.01584 2.96228 D29 0.77615 0.00007 0.00000 0.01283 0.01290 0.78905 D30 -1.22429 0.00113 0.00000 0.01511 0.01519 -1.20910 D31 1.16127 -0.00188 0.00000 -0.01319 -0.01344 1.14783 D32 -1.79118 0.00044 0.00000 0.01040 0.01025 -1.78092 D33 1.62008 -0.00332 0.00000 -0.03044 -0.03058 1.58950 D34 -1.33237 -0.00100 0.00000 -0.00685 -0.00688 -1.33925 D35 2.93602 0.00025 0.00000 0.01388 0.01327 2.94929 D36 -0.01643 0.00257 0.00000 0.03746 0.03697 0.02054 D37 -0.53903 -0.00309 0.00000 -0.02237 -0.02242 -0.56145 D38 2.79171 -0.00077 0.00000 0.00122 0.00128 2.79298 D39 -1.01600 0.00161 0.00000 0.01138 0.01109 -1.00491 D40 -3.03274 0.00137 0.00000 0.00666 0.00674 -3.02601 D41 3.13187 0.00207 0.00000 0.01876 0.01832 -3.13300 D42 1.11512 0.00183 0.00000 0.01404 0.01397 1.12909 D43 1.11537 0.00187 0.00000 0.00860 0.00828 1.12366 D44 -0.90137 0.00162 0.00000 0.00388 0.00393 -0.89744 D45 2.67667 0.00272 0.00000 0.01928 0.01925 2.69593 D46 -1.60599 0.00247 0.00000 0.01862 0.01861 -1.58738 D47 0.50781 0.00217 0.00000 0.01470 0.01470 0.52251 D48 0.97849 -0.00248 0.00000 -0.01977 -0.01951 0.95899 D49 2.97901 -0.00272 0.00000 -0.02043 -0.02015 2.95886 D50 -1.19038 -0.00302 0.00000 -0.02435 -0.02406 -1.21444 D51 0.81461 0.00036 0.00000 0.00674 0.00650 0.82111 D52 2.81513 0.00011 0.00000 0.00608 0.00585 2.82099 D53 -1.35426 -0.00019 0.00000 0.00216 0.00194 -1.35232 D54 -0.77758 -0.00076 0.00000 -0.01946 -0.01958 -0.79717 D55 1.22294 -0.00101 0.00000 -0.02012 -0.02023 1.20271 D56 -2.94645 -0.00131 0.00000 -0.02404 -0.02414 -2.97059 D57 -0.00260 0.00052 0.00000 0.00722 0.00711 0.00451 D58 -1.65798 0.00258 0.00000 -0.00077 -0.00035 -1.65832 D59 1.92370 0.00470 0.00000 0.03408 0.03376 1.95747 D60 1.70169 -0.00221 0.00000 0.00178 0.00139 1.70308 D61 0.04631 -0.00014 0.00000 -0.00621 -0.00606 0.04025 D62 -2.65519 0.00197 0.00000 0.02865 0.02805 -2.62714 D63 -1.93404 -0.00440 0.00000 -0.02491 -0.02469 -1.95873 D64 2.69376 -0.00233 0.00000 -0.03290 -0.03214 2.66162 D65 -0.00774 -0.00022 0.00000 0.00195 0.00197 -0.00578 D66 -1.98033 0.00008 0.00000 0.00798 0.00820 -1.97213 D67 2.78527 -0.00390 0.00000 -0.03255 -0.03383 2.75144 D68 0.01763 0.00093 0.00000 0.01280 0.01287 0.03050 D69 1.98247 -0.00015 0.00000 -0.01378 -0.01395 1.96852 D70 -0.00537 -0.00059 0.00000 -0.01590 -0.01599 -0.02136 D71 -2.81520 0.00406 0.00000 0.03358 0.03512 -2.78009 D72 -1.78886 0.00144 0.00000 0.00060 0.00053 -1.78833 D73 2.47268 0.00111 0.00000 -0.00018 -0.00032 2.47236 D74 0.40675 0.00007 0.00000 -0.00387 -0.00409 0.40266 D75 0.01706 0.00054 0.00000 0.00449 0.00441 0.02147 D76 2.18283 -0.00134 0.00000 -0.00269 -0.00274 2.18009 D77 -2.07530 -0.00030 0.00000 0.00325 0.00324 -2.07206 D78 -2.14674 0.00238 0.00000 0.00880 0.00869 -2.13805 D79 0.01903 0.00051 0.00000 0.00162 0.00154 0.02057 D80 2.04409 0.00155 0.00000 0.00757 0.00752 2.05160 D81 2.11180 0.00094 0.00000 0.00301 0.00293 2.11473 D82 -2.00562 -0.00093 0.00000 -0.00417 -0.00422 -2.00984 D83 0.01944 0.00011 0.00000 0.00178 0.00176 0.02119 D84 1.24359 -0.00010 0.00000 -0.00080 -0.00093 1.24266 D85 0.01586 0.00121 0.00000 0.02333 0.02371 0.03957 D86 -2.02607 -0.00121 0.00000 0.00134 0.00141 -2.02466 D87 2.04620 0.00570 0.00000 0.05579 0.05612 2.10232 D88 -0.02037 -0.00135 0.00000 -0.02225 -0.02262 -0.04299 D89 2.02077 0.00054 0.00000 -0.00211 -0.00219 2.01858 D90 -2.05038 -0.00551 0.00000 -0.05391 -0.05422 -2.10460 D91 0.46300 0.00413 0.00000 0.02761 0.02766 0.49065 D92 -1.55394 -0.00200 0.00000 0.00278 0.00264 -1.55130 D93 2.59533 0.00042 0.00000 0.01335 0.01338 2.60871 Item Value Threshold Converged? Maximum Force 0.018253 0.000450 NO RMS Force 0.004005 0.000300 NO Maximum Displacement 0.102575 0.001800 NO RMS Displacement 0.029329 0.001200 NO Predicted change in Energy=-9.793834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060951 0.740194 -0.668593 2 6 0 1.134729 1.365977 0.140827 3 6 0 1.178016 -1.360244 0.088951 4 6 0 2.080885 -0.673997 -0.695685 5 1 0 2.620564 1.298040 -1.415333 6 1 0 2.655877 -1.185989 -1.463644 7 6 0 -0.696186 0.712590 -0.973933 8 1 0 -0.376993 1.442401 -1.693318 9 6 0 -0.690022 -0.668108 -1.015413 10 1 0 -0.337478 -1.356401 -1.758586 11 1 0 1.042616 -2.433618 -0.038707 12 1 0 0.976331 2.441431 0.065300 13 6 0 0.711251 -0.804957 1.414625 14 1 0 -0.281533 -1.213054 1.658782 15 1 0 1.390312 -1.185094 2.195676 16 6 0 0.702705 0.745326 1.449669 17 1 0 -0.287652 1.130281 1.731787 18 1 0 1.393815 1.099586 2.232250 19 8 0 -1.738770 -1.163441 -0.237677 20 8 0 -1.758427 1.144749 -0.170847 21 6 0 -2.406907 -0.030417 0.333149 22 1 0 -2.299945 -0.063722 1.424632 23 1 0 -3.456587 -0.031079 0.009101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380091 0.000000 3 C 2.401101 2.727058 0.000000 4 C 1.414591 2.399262 1.379044 0.000000 5 H 1.087189 2.152662 3.377912 2.167505 0.000000 6 H 2.167077 3.376499 2.150578 1.087433 2.484749 7 C 2.774130 2.240950 2.989815 3.116436 3.396825 8 H 2.736188 2.378074 3.667336 3.393461 3.013879 9 C 3.109896 2.967173 2.277770 2.789299 3.871131 10 H 3.366936 3.631323 2.389587 2.728354 3.989222 11 H 3.392174 3.804950 1.089386 2.146134 4.279053 12 H 2.146907 1.089677 3.807095 3.391907 2.490607 13 C 2.923864 2.552421 1.511166 2.519218 4.009581 14 H 3.836546 3.310799 2.148562 3.378627 4.917107 15 H 3.515754 3.285680 2.124626 3.016303 4.551798 16 C 2.516325 1.511595 2.551646 2.918288 3.491692 17 H 3.380818 2.147062 3.324125 3.841616 4.288383 18 H 2.998187 2.124180 3.269719 3.491485 3.853461 19 O 4.271697 3.846845 2.941608 3.878027 5.142913 20 O 3.872862 2.918293 3.868485 4.280609 4.554976 21 C 4.643176 3.811836 3.831415 4.648976 5.486115 22 H 4.903599 3.935630 3.944772 4.905085 5.842192 23 H 5.612250 4.800969 4.822094 5.619045 6.381797 6 7 8 9 10 6 H 0.000000 7 C 3.883393 0.000000 8 H 4.019886 1.073323 0.000000 9 C 3.415282 1.381335 2.238703 0.000000 10 H 3.012674 2.241668 2.799841 1.072539 0.000000 11 H 2.487897 3.714392 4.447083 2.659514 2.454188 12 H 4.279803 2.620345 2.433575 3.689703 4.413183 13 C 3.494450 3.160544 3.986753 2.808447 3.387209 14 H 4.287033 3.288043 4.277514 2.759556 3.420831 15 H 3.871986 4.242770 5.015114 3.860849 4.318656 16 C 4.004029 2.798538 3.395590 3.164509 3.973932 17 H 4.923438 2.768083 3.440457 3.308053 4.285881 18 H 4.525072 3.846749 4.320112 4.244342 4.995600 19 O 4.562502 2.269041 3.280814 1.396460 2.077021 20 O 5.156523 1.400023 2.077227 2.267428 3.285690 21 C 5.495051 2.277518 3.224331 2.274415 3.227402 22 H 5.844809 2.987946 3.960778 2.985122 3.956662 23 H 6.392574 3.023113 3.814875 3.018164 3.822307 11 12 13 14 15 11 H 0.000000 12 H 4.876609 0.000000 13 C 2.207830 3.525618 0.000000 14 H 2.474797 4.180510 1.100806 0.000000 15 H 2.583055 4.226295 1.102574 1.756161 0.000000 16 C 3.526541 2.206382 1.550703 2.201750 2.180791 17 H 4.195908 2.468592 2.200806 2.344480 2.896847 18 H 4.214750 2.582733 2.182130 2.912724 2.284976 19 O 3.064156 4.523126 2.976779 2.392187 3.963941 20 O 4.546209 3.035794 3.523405 3.329864 4.576369 21 C 4.220529 4.198580 3.390046 2.770045 4.384194 22 H 4.350918 4.342529 3.101101 2.334475 3.933189 23 H 5.100716 5.076142 4.466011 3.768219 5.441074 16 17 18 19 20 16 C 0.000000 17 H 1.099358 0.000000 18 H 1.102527 1.754633 0.000000 19 O 3.528644 3.353459 4.586384 0.000000 20 O 2.973681 2.404871 3.964031 2.309241 0.000000 21 C 3.393830 2.791890 4.396473 1.433873 1.433720 22 H 3.109838 2.359938 3.955931 2.070645 2.073451 23 H 4.469647 3.789268 5.454099 2.072205 2.073331 21 22 23 21 C 0.000000 22 H 1.097217 0.000000 23 H 1.098560 1.828282 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 2.062869 0.720267 -0.703931 2 6 0 1.149510 1.362008 0.107609 3 6 0 1.177570 -1.364863 0.092164 4 6 0 2.074903 -0.694249 -0.712096 5 1 0 2.616726 1.264899 -1.464588 6 1 0 2.638153 -1.219712 -1.479656 7 6 0 -0.697747 0.703767 -0.976925 8 1 0 -0.383050 1.422041 -1.709776 9 6 0 -0.699471 -0.677378 -0.999769 10 1 0 -0.359306 -1.377562 -1.737584 11 1 0 1.034939 -2.439097 -0.019368 12 1 0 0.996012 2.437203 0.019363 13 6 0 0.729268 -0.789188 1.415511 14 1 0 -0.262777 -1.188470 1.676652 15 1 0 1.415336 -1.162503 2.193724 16 6 0 0.729445 0.761451 1.429652 17 1 0 -0.255480 1.155634 1.717978 18 1 0 1.431516 1.122409 2.199308 19 8 0 -1.741726 -1.156385 -0.203305 20 8 0 -1.748226 1.152569 -0.167520 21 6 0 -2.397081 -0.012099 0.359821 22 1 0 -2.277588 -0.031277 1.450344 23 1 0 -3.450454 -0.011336 0.047987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9112504 1.0558829 0.9843953 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 656.1851141622 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= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Opt TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.006680 -0.005273 0.002406 Ang= 1.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.484475925 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0092 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 0.009474344 -0.007773437 0.001126749 2 6 -0.003643139 0.001975764 0.001177682 3 6 -0.004174877 -0.001560326 0.000916036 4 6 0.008848215 0.007965157 0.001234929 5 1 -0.000808293 0.000741424 -0.000889507 6 1 -0.000796236 -0.000721114 -0.000848549 7 6 -0.004449441 0.006873333 0.005753483 8 1 -0.003602764 -0.002895731 -0.005657312 9 6 -0.003446801 -0.007376118 0.005375475 10 1 -0.003680333 0.002950479 -0.005724990 11 1 0.002737778 -0.000198085 0.000278357 12 1 0.002745045 0.000087916 0.000157342 13 6 0.000137323 -0.003477876 0.004611019 14 1 0.003846135 -0.000096653 -0.001129588 15 1 -0.001493588 0.000533125 -0.001427528 16 6 0.000363023 0.003170959 0.004739179 17 1 0.002913676 0.000181915 -0.000955493 18 1 -0.001322851 -0.000628397 -0.001603002 19 8 -0.003645116 0.005389497 -0.001268985 20 8 -0.003357178 -0.005778890 -0.001414013 21 6 0.007908617 0.000424188 -0.007776567 22 1 -0.003852458 0.000233673 -0.000466336 23 1 -0.000701082 -0.000020802 0.003791618 ------------------------------------------------------------------- Cartesian Forces: Max 0.009474344 RMS 0.003809507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006288805 RMS 0.001586415 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 --- -0.03225 0.00062 0.00110 0.00398 0.00485 Eigenvalues --- 0.01033 0.01084 0.01185 0.01205 0.01462 Eigenvalues --- 0.01592 0.01796 0.01960 0.02048 0.02328 Eigenvalues --- 0.02763 0.03108 0.03442 0.03730 0.04074 Eigenvalues --- 0.04173 0.04964 0.05513 0.05669 0.05868 Eigenvalues --- 0.06236 0.06334 0.06666 0.07195 0.07368 Eigenvalues --- 0.07614 0.08737 0.09336 0.09525 0.11671 Eigenvalues --- 0.11793 0.12193 0.14188 0.16690 0.17040 Eigenvalues --- 0.19483 0.22723 0.24887 0.25115 0.26642 Eigenvalues --- 0.27942 0.28573 0.29270 0.30021 0.30577 Eigenvalues --- 0.31429 0.31702 0.32949 0.34291 0.34469 Eigenvalues --- 0.34946 0.35098 0.35852 0.36159 0.36256 Eigenvalues --- 0.42326 0.45425 0.46664 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D60 1 -0.50072 -0.46987 0.24740 -0.24394 0.19396 D67 D58 D71 R5 R10 1 -0.19386 -0.19342 0.18682 -0.14445 -0.13413 RFO step: Lambda0=2.792074317D-06 Lambda=-6.19460450D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.02821454 RMS(Int)= 0.00067508 Iteration 2 RMS(Cart)= 0.00047806 RMS(Int)= 0.00038372 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00038372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60799 0.00629 0.00000 0.00873 0.00872 2.61671 R2 2.67319 -0.00521 0.00000 -0.00939 -0.00935 2.66384 R3 2.05449 0.00057 0.00000 0.00179 0.00179 2.05628 R4 4.23478 0.00432 0.00000 0.09040 0.09026 4.32504 R5 4.49391 0.00494 0.00000 0.16443 0.16471 4.65862 R6 2.05919 -0.00032 0.00000 -0.00094 -0.00094 2.05825 R7 2.85650 0.00093 0.00000 0.00543 0.00537 2.86188 R8 2.60602 0.00627 0.00000 0.00949 0.00954 2.61555 R9 4.30436 0.00333 0.00000 0.06660 0.06618 4.37054 R10 4.51567 0.00484 0.00000 0.16618 0.16658 4.68225 R11 2.05864 -0.00018 0.00000 -0.00054 -0.00054 2.05810 R12 2.85569 0.00126 0.00000 0.00545 0.00539 2.86108 R13 2.05495 0.00052 0.00000 0.00153 0.00153 2.05648 R14 2.02829 0.00007 0.00000 0.00358 0.00346 2.03175 R15 2.61035 0.00167 0.00000 0.00580 0.00619 2.61654 R16 2.64566 -0.00222 0.00000 -0.01134 -0.01126 2.63440 R17 2.02680 0.00012 0.00000 0.00429 0.00431 2.03112 R18 2.63893 -0.00275 0.00000 -0.00850 -0.00834 2.63059 R19 2.08022 -0.00189 0.00000 -0.00844 -0.00852 2.07171 R20 2.08356 -0.00212 0.00000 -0.00628 -0.00628 2.07728 R21 2.93040 0.00185 0.00000 0.01221 0.01206 2.94246 R22 4.41152 0.00244 0.00000 0.06769 0.06765 4.47916 R23 2.07749 -0.00281 0.00000 -0.00644 -0.00644 2.07105 R24 2.08347 -0.00217 0.00000 -0.00633 -0.00633 2.07714 R25 2.70963 -0.00431 0.00000 -0.01411 -0.01433 2.69530 R26 2.70934 -0.00366 0.00000 -0.01537 -0.01559 2.69375 R27 2.07344 -0.00019 0.00000 0.00121 0.00120 2.07464 R28 2.07598 -0.00045 0.00000 0.00074 0.00074 2.07672 A1 2.06462 -0.00023 0.00000 0.00149 0.00137 2.06599 A2 2.11254 -0.00059 0.00000 -0.01019 -0.01024 2.10230 A3 2.08582 0.00060 0.00000 0.00436 0.00425 2.09007 A4 1.69549 0.00244 0.00000 0.02819 0.02788 1.72337 A5 1.55965 0.00163 0.00000 0.02105 0.02113 1.58078 A6 2.09951 -0.00073 0.00000 -0.01435 -0.01480 2.08471 A7 2.11001 -0.00006 0.00000 -0.00795 -0.00801 2.10200 A8 1.70572 0.00016 0.00000 0.01834 0.01860 1.72433 A9 1.64837 -0.00092 0.00000 -0.01116 -0.01091 1.63746 A10 1.39227 0.00101 0.00000 0.03298 0.03330 1.42557 A11 2.09362 -0.00117 0.00000 -0.02164 -0.02160 2.07202 A12 2.00833 0.00010 0.00000 0.00853 0.00834 2.01667 A13 1.68088 0.00256 0.00000 0.03240 0.03218 1.71306 A14 1.54531 0.00146 0.00000 0.02274 0.02308 1.56839 A15 2.10019 -0.00080 0.00000 -0.01416 -0.01476 2.08543 A16 2.11589 -0.00023 0.00000 -0.00827 -0.00842 2.10747 A17 1.71192 -0.00017 0.00000 0.01662 0.01682 1.72873 A18 1.63119 -0.00077 0.00000 -0.00610 -0.00587 1.62532 A19 1.40216 0.00082 0.00000 0.03196 0.03234 1.43450 A20 2.07347 -0.00086 0.00000 -0.01498 -0.01527 2.05820 A21 2.01138 0.00042 0.00000 0.00696 0.00666 2.01804 A22 2.06845 0.00000 0.00000 0.00029 0.00023 2.06868 A23 2.08480 0.00056 0.00000 0.00509 0.00492 2.08972 A24 2.11029 -0.00079 0.00000 -0.00977 -0.00984 2.10045 A25 1.87835 -0.00040 0.00000 -0.00677 -0.00678 1.87157 A26 1.81786 0.00243 0.00000 0.02840 0.02830 1.84616 A27 2.28920 -0.00273 0.00000 -0.04669 -0.04731 2.24189 A28 1.98255 0.00261 0.00000 0.01803 0.01639 1.99894 A29 1.90620 -0.00089 0.00000 -0.00230 -0.00248 1.90371 A30 1.86798 -0.00051 0.00000 -0.00527 -0.00518 1.86280 A31 1.81121 0.00199 0.00000 0.03000 0.03003 1.84124 A32 2.29658 -0.00300 0.00000 -0.04786 -0.04882 2.24775 A33 1.91184 -0.00048 0.00000 -0.00418 -0.00466 1.90718 A34 1.98792 0.00257 0.00000 0.01683 0.01438 2.00229 A35 1.91443 -0.00068 0.00000 -0.00434 -0.00436 1.91008 A36 1.88022 0.00034 0.00000 0.00140 0.00142 1.88165 A37 1.97022 -0.00045 0.00000 -0.00245 -0.00246 1.96775 A38 1.84472 0.00008 0.00000 -0.00013 -0.00012 1.84460 A39 1.93975 0.00081 0.00000 0.00682 0.00682 1.94657 A40 1.90929 -0.00007 0.00000 -0.00129 -0.00129 1.90800 A41 2.18340 0.00052 0.00000 0.00559 0.00550 2.18890 A42 1.97071 -0.00049 0.00000 -0.00252 -0.00255 1.96816 A43 1.91335 -0.00075 0.00000 -0.00262 -0.00258 1.91077 A44 1.87917 0.00037 0.00000 0.00029 0.00027 1.87944 A45 1.93996 0.00083 0.00000 0.00594 0.00596 1.94591 A46 1.91115 0.00022 0.00000 -0.00203 -0.00203 1.90912 A47 1.84422 -0.00016 0.00000 0.00098 0.00098 1.84519 A48 1.86646 -0.00019 0.00000 -0.00003 0.00010 1.86656 A49 1.86692 -0.00035 0.00000 0.00040 0.00046 1.86738 A50 1.87232 0.00187 0.00000 0.00423 0.00377 1.87609 A51 1.90351 -0.00022 0.00000 0.01037 0.01056 1.91407 A52 1.90427 0.00035 0.00000 0.00947 0.00936 1.91363 A53 1.90761 0.00009 0.00000 0.00835 0.00858 1.91619 A54 1.90602 0.00057 0.00000 0.00896 0.00876 1.91478 A55 1.96770 -0.00244 0.00000 -0.03936 -0.03935 1.92835 A56 1.77114 0.00020 0.00000 0.00339 0.00333 1.77447 D1 -1.16056 0.00113 0.00000 0.01478 0.01494 -1.14562 D2 -1.60669 0.00185 0.00000 0.03214 0.03215 -1.57454 D3 -2.96367 -0.00041 0.00000 -0.02095 -0.02041 -2.98408 D4 0.57703 0.00156 0.00000 0.01742 0.01747 0.59450 D5 1.76534 -0.00001 0.00000 -0.00751 -0.00747 1.75787 D6 1.31921 0.00071 0.00000 0.00986 0.00974 1.32895 D7 -0.03777 -0.00155 0.00000 -0.04323 -0.04282 -0.08059 D8 -2.78025 0.00042 0.00000 -0.00486 -0.00494 -2.78520 D9 -0.00285 0.00018 0.00000 0.00270 0.00265 -0.00020 D10 2.92908 -0.00116 0.00000 -0.02167 -0.02201 2.90708 D11 -2.93214 0.00145 0.00000 0.02647 0.02673 -2.90540 D12 -0.00021 0.00012 0.00000 0.00211 0.00208 0.00187 D13 0.99933 -0.00106 0.00000 -0.01529 -0.01532 0.98401 D14 3.02159 -0.00109 0.00000 -0.00734 -0.00761 3.01397 D15 3.12879 -0.00120 0.00000 -0.01917 -0.01881 3.10998 D16 -1.13214 -0.00123 0.00000 -0.01122 -0.01110 -1.14325 D17 -1.12864 -0.00124 0.00000 -0.00977 -0.00961 -1.13824 D18 0.89362 -0.00127 0.00000 -0.00182 -0.00190 0.89171 D19 -0.55879 -0.00162 0.00000 -0.01631 -0.01628 -0.57507 D20 -2.73201 -0.00177 0.00000 -0.02025 -0.02025 -2.75227 D21 1.55301 -0.00140 0.00000 -0.02022 -0.02022 1.53279 D22 1.20509 0.00069 0.00000 0.00848 0.00824 1.21333 D23 -0.96814 0.00053 0.00000 0.00453 0.00427 -0.96387 D24 -2.96629 0.00091 0.00000 0.00456 0.00430 -2.96200 D25 1.34816 -0.00032 0.00000 -0.01091 -0.01072 1.33744 D26 -0.82506 -0.00047 0.00000 -0.01485 -0.01469 -0.83975 D27 -2.82322 -0.00010 0.00000 -0.01482 -0.01466 -2.83788 D28 2.96228 0.00044 0.00000 0.02491 0.02503 2.98730 D29 0.78905 0.00028 0.00000 0.02096 0.02106 0.81011 D30 -1.20910 0.00065 0.00000 0.02099 0.02109 -1.18802 D31 1.14783 -0.00092 0.00000 -0.01051 -0.01060 1.13723 D32 -1.78092 0.00027 0.00000 0.01234 0.01236 -1.76856 D33 1.58950 -0.00168 0.00000 -0.02727 -0.02748 1.56202 D34 -1.33925 -0.00049 0.00000 -0.00441 -0.00452 -1.34377 D35 2.94929 0.00029 0.00000 0.02595 0.02541 2.97470 D36 0.02054 0.00148 0.00000 0.04881 0.04837 0.06891 D37 -0.56145 -0.00157 0.00000 -0.02199 -0.02195 -0.58340 D38 2.79298 -0.00038 0.00000 0.00087 0.00101 2.79400 D39 -1.00491 0.00061 0.00000 0.00963 0.00950 -0.99541 D40 -3.02601 0.00046 0.00000 0.00280 0.00309 -3.02292 D41 -3.13300 0.00087 0.00000 0.01298 0.01252 -3.12048 D42 1.12909 0.00072 0.00000 0.00614 0.00611 1.13520 D43 1.12366 0.00061 0.00000 0.00475 0.00454 1.12820 D44 -0.89744 0.00046 0.00000 -0.00209 -0.00187 -0.89931 D45 2.69593 0.00137 0.00000 0.02264 0.02261 2.71853 D46 -1.58738 0.00129 0.00000 0.02101 0.02098 -1.56640 D47 0.52251 0.00116 0.00000 0.01882 0.01880 0.54130 D48 0.95899 -0.00113 0.00000 -0.01045 -0.01025 0.94873 D49 2.95886 -0.00121 0.00000 -0.01208 -0.01188 2.94699 D50 -1.21444 -0.00134 0.00000 -0.01427 -0.01406 -1.22850 D51 0.82111 0.00020 0.00000 0.00928 0.00915 0.83026 D52 2.82099 0.00012 0.00000 0.00765 0.00753 2.82852 D53 -1.35232 -0.00001 0.00000 0.00546 0.00535 -1.34697 D54 -0.79717 -0.00063 0.00000 -0.02704 -0.02715 -0.82432 D55 1.20271 -0.00071 0.00000 -0.02867 -0.02878 1.17394 D56 -2.97059 -0.00085 0.00000 -0.03087 -0.03096 -3.00155 D57 0.00451 0.00032 0.00000 0.00292 0.00286 0.00737 D58 -1.65832 0.00063 0.00000 -0.05002 -0.04881 -1.70713 D59 1.95747 0.00214 0.00000 0.03312 0.03292 1.99038 D60 1.70308 -0.00046 0.00000 0.03705 0.03602 1.73910 D61 0.04025 -0.00014 0.00000 -0.01589 -0.01565 0.02460 D62 -2.62714 0.00136 0.00000 0.06726 0.06607 -2.56107 D63 -1.95873 -0.00188 0.00000 -0.02564 -0.02547 -1.98421 D64 2.66162 -0.00156 0.00000 -0.07858 -0.07714 2.58448 D65 -0.00578 -0.00006 0.00000 0.00457 0.00458 -0.00119 D66 -1.97213 0.00023 0.00000 0.01507 0.01525 -1.95688 D67 2.75144 -0.00209 0.00000 -0.05023 -0.05138 2.70006 D68 0.03050 0.00060 0.00000 0.02051 0.02066 0.05116 D69 1.96852 -0.00031 0.00000 -0.02058 -0.02076 1.94776 D70 -0.02136 -0.00051 0.00000 -0.02771 -0.02787 -0.04923 D71 -2.78009 0.00220 0.00000 0.05764 0.05924 -2.72085 D72 -1.78833 0.00040 0.00000 0.00270 0.00270 -1.78563 D73 2.47236 0.00029 0.00000 0.00324 0.00322 2.47558 D74 0.40266 -0.00010 0.00000 0.00125 0.00121 0.40387 D75 0.02147 0.00026 0.00000 -0.00059 -0.00065 0.02083 D76 2.18009 -0.00046 0.00000 -0.00137 -0.00140 2.17869 D77 -2.07206 -0.00004 0.00000 0.00209 0.00206 -2.07000 D78 -2.13805 0.00088 0.00000 0.00174 0.00173 -2.13632 D79 0.02057 0.00016 0.00000 0.00096 0.00097 0.02154 D80 2.05160 0.00058 0.00000 0.00442 0.00443 2.05604 D81 2.11473 0.00036 0.00000 -0.00130 -0.00133 2.11340 D82 -2.00984 -0.00037 0.00000 -0.00208 -0.00208 -2.01193 D83 0.02119 0.00005 0.00000 0.00138 0.00138 0.02257 D84 1.24266 -0.00008 0.00000 0.00260 0.00247 1.24513 D85 0.03957 0.00092 0.00000 0.03985 0.04028 0.07985 D86 -2.02466 -0.00011 0.00000 0.02198 0.02206 -2.00260 D87 2.10232 0.00283 0.00000 0.05796 0.05804 2.16036 D88 -0.04299 -0.00096 0.00000 -0.03720 -0.03760 -0.08059 D89 2.01858 -0.00013 0.00000 -0.01798 -0.01808 2.00050 D90 -2.10460 -0.00273 0.00000 -0.05566 -0.05576 -2.16037 D91 0.49065 0.00174 0.00000 0.01680 0.01671 0.50737 D92 -1.55130 -0.00043 0.00000 0.00109 0.00102 -1.55028 D93 2.60871 0.00041 0.00000 0.01012 0.01002 2.61873 Item Value Threshold Converged? Maximum Force 0.006289 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.115809 0.001800 NO RMS Displacement 0.028218 0.001200 NO Predicted change in Energy=-3.520573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.100326 0.738059 -0.647701 2 6 0 1.156277 1.369270 0.144607 3 6 0 1.191709 -1.358614 0.090344 4 6 0 2.117633 -0.671212 -0.675067 5 1 0 2.657636 1.299538 -1.394823 6 1 0 2.689784 -1.189138 -1.442312 7 6 0 -0.730435 0.711900 -0.971812 8 1 0 -0.435069 1.406093 -1.737848 9 6 0 -0.720972 -0.672040 -1.013856 10 1 0 -0.398761 -1.319295 -1.809142 11 1 0 1.085264 -2.435129 -0.035844 12 1 0 1.027851 2.448125 0.067859 13 6 0 0.722701 -0.805594 1.419423 14 1 0 -0.265444 -1.216499 1.657325 15 1 0 1.398177 -1.185647 2.198935 16 6 0 0.718148 0.751057 1.455860 17 1 0 -0.266732 1.143319 1.733805 18 1 0 1.408792 1.099724 2.236648 19 8 0 -1.782634 -1.161948 -0.258433 20 8 0 -1.802098 1.136557 -0.187838 21 6 0 -2.433625 -0.034420 0.323970 22 1 0 -2.324924 -0.068264 1.415903 23 1 0 -3.496054 -0.035389 0.043008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384706 0.000000 3 C 2.401318 2.728654 0.000000 4 C 1.409642 2.399925 1.384092 0.000000 5 H 1.088139 2.151462 3.379413 2.166450 0.000000 6 H 2.166323 3.378670 2.149880 1.088242 2.489337 7 C 2.849376 2.288714 3.018252 3.180023 3.464576 8 H 2.839528 2.465233 3.692195 3.458466 3.113494 9 C 3.175243 3.005503 2.312789 2.858751 3.930299 10 H 3.439054 3.669287 2.477739 2.835204 4.046173 11 H 3.387306 3.809339 1.089100 2.141448 4.273982 12 H 2.141624 1.089179 3.810330 3.386713 2.472830 13 C 2.924673 2.557963 1.514018 2.520075 4.011924 14 H 3.838009 3.315993 2.144510 3.378823 4.918379 15 H 3.506706 3.287306 2.125723 3.007016 4.547249 16 C 2.517052 1.514439 2.557265 2.919290 3.491252 17 H 3.382125 2.145124 3.329817 3.844526 4.285399 18 H 2.988057 2.124394 3.270653 3.480912 3.845402 19 O 4.340384 3.899577 3.001173 3.953035 5.202528 20 O 3.949580 2.986076 3.907191 4.343928 4.623051 21 C 4.700806 3.858744 3.866668 4.702927 5.536663 22 H 4.948884 3.975104 3.973515 4.946920 5.881919 23 H 5.691640 4.860820 4.871170 5.695032 6.458893 6 7 8 9 10 6 H 0.000000 7 C 3.941221 0.000000 8 H 4.072748 1.075155 0.000000 9 C 3.476237 1.384611 2.219132 0.000000 10 H 3.112976 2.221910 2.726563 1.074821 0.000000 11 H 2.470856 3.751879 4.468022 2.706931 2.567489 12 H 4.274614 2.680852 2.546870 3.736833 4.444302 13 C 3.493715 3.183143 4.024966 2.832468 3.456183 14 H 4.282741 3.293525 4.293480 2.763901 3.470553 15 H 3.863539 4.264424 5.057289 3.882861 4.394489 16 C 4.006383 2.827281 3.458143 3.193081 4.024187 17 H 4.926364 2.778760 3.485651 3.324380 4.316755 18 H 4.518249 3.875683 4.392073 4.270927 5.048497 19 O 4.626535 2.264363 3.255678 1.392049 2.084361 20 O 5.211484 1.394062 2.084214 2.263220 3.260244 21 C 5.540979 2.266473 3.212538 2.264844 3.215858 22 H 5.879885 2.975270 3.961241 2.973371 3.959306 23 H 6.465440 3.039235 3.823474 3.037000 3.830418 11 12 13 14 15 11 H 0.000000 12 H 4.884693 0.000000 13 C 2.214642 3.536457 0.000000 14 H 2.485215 4.198629 1.096299 0.000000 15 H 2.579410 4.228820 1.099248 1.749837 0.000000 16 C 3.537194 2.214159 1.557084 2.208918 2.182985 17 H 4.214836 2.480693 2.208184 2.361058 2.900405 18 H 4.214745 2.582043 2.183761 2.916088 2.285707 19 O 3.145691 4.586712 3.036262 2.444375 4.019549 20 O 4.595313 3.129569 3.567891 3.361965 4.618558 21 C 4.274979 4.267369 3.428866 2.806449 4.418543 22 H 4.397613 4.403469 3.135552 2.370272 3.965245 23 H 5.172373 5.160831 4.503957 3.799722 5.470339 16 17 18 19 20 16 C 0.000000 17 H 1.095952 0.000000 18 H 1.099176 1.749895 0.000000 19 O 3.585010 3.403120 4.639589 0.000000 20 O 3.033478 2.459696 4.023593 2.299672 0.000000 21 C 3.439741 2.840797 4.439458 1.426290 1.425469 22 H 3.151693 2.409388 3.997306 2.072106 2.072903 23 H 4.513772 3.831013 5.491634 2.072634 2.072736 21 22 23 21 C 0.000000 22 H 1.097852 0.000000 23 H 1.098952 1.804845 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 2.099953 0.704733 -0.719083 2 6 0 1.181548 1.362747 0.081516 3 6 0 1.192708 -1.365869 0.090761 4 6 0 2.104738 -0.704891 -0.713615 5 1 0 2.642905 1.243565 -1.492974 6 1 0 2.652960 -1.245729 -1.482520 7 6 0 -0.738212 0.696431 -0.971459 8 1 0 -0.456475 1.369847 -1.760822 9 6 0 -0.741426 -0.688143 -0.981061 10 1 0 -0.444849 -1.356680 -1.768678 11 1 0 1.074080 -2.444040 -0.007286 12 1 0 1.060282 2.440622 -0.017424 13 6 0 0.762078 -0.777741 1.417755 14 1 0 -0.223155 -1.174081 1.689970 15 1 0 1.453816 -1.145520 2.188848 16 6 0 0.771508 0.779314 1.417556 17 1 0 -0.202711 1.186797 1.710757 18 1 0 1.484556 1.139921 2.172350 19 8 0 -1.787741 -1.150703 -0.187926 20 8 0 -1.786128 1.148907 -0.171118 21 6 0 -2.414329 -0.004067 0.383839 22 1 0 -2.278369 -0.013351 1.473200 23 1 0 -3.483487 -0.002061 0.129686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9149981 1.0258898 0.9585051 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 652.4363260910 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= 9.96D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Opt TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.004978 -0.005513 0.001412 Ang= 0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488161473 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002097630 -0.001171631 0.000638809 2 6 0.000192377 0.000407154 0.000593443 3 6 -0.000129673 -0.000139941 0.000344501 4 6 0.001939402 0.001094564 0.000698278 5 1 -0.000217240 0.000072041 -0.000196468 6 1 -0.000229040 -0.000055899 -0.000210459 7 6 -0.000813272 0.001269167 0.001173384 8 1 -0.001597086 -0.000486336 -0.002036221 9 6 -0.000423412 -0.001489457 0.001277394 10 1 -0.001666413 0.000591717 -0.002078952 11 1 0.000822328 -0.000126685 0.000391877 12 1 0.000788982 0.000092962 0.000339774 13 6 0.000321650 -0.000468958 0.000708063 14 1 0.000706906 -0.000147329 -0.000080644 15 1 -0.000129866 0.000028680 -0.000157095 16 6 0.000134306 0.000467482 0.000712146 17 1 0.000417959 0.000035945 -0.000092480 18 1 -0.000072321 -0.000097808 -0.000186555 19 8 -0.001206471 0.000649475 -0.000532901 20 8 -0.001094766 -0.000611285 -0.000664389 21 6 0.000891864 -0.000017621 -0.001348945 22 1 -0.000566345 0.000114121 -0.000007131 23 1 -0.000167501 -0.000010358 0.000714570 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097630 RMS 0.000818429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977435 RMS 0.000395622 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 --- -0.03248 0.00062 0.00112 0.00397 0.00487 Eigenvalues --- 0.01034 0.01084 0.01192 0.01205 0.01447 Eigenvalues --- 0.01566 0.01785 0.01960 0.02037 0.02327 Eigenvalues --- 0.02760 0.03093 0.03409 0.03700 0.04002 Eigenvalues --- 0.04163 0.04953 0.05488 0.05660 0.05855 Eigenvalues --- 0.06200 0.06321 0.06662 0.07186 0.07363 Eigenvalues --- 0.07590 0.08734 0.09310 0.09510 0.11649 Eigenvalues --- 0.11780 0.12168 0.14174 0.16677 0.17020 Eigenvalues --- 0.19456 0.22703 0.24879 0.25101 0.26635 Eigenvalues --- 0.27933 0.28511 0.29253 0.30020 0.30574 Eigenvalues --- 0.31418 0.31699 0.32943 0.34281 0.34438 Eigenvalues --- 0.34945 0.35097 0.35817 0.36155 0.36248 Eigenvalues --- 0.42316 0.45407 0.46609 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D67 1 -0.50939 -0.47705 0.23622 -0.23202 -0.19441 D71 D60 D58 R5 R10 1 0.18664 0.18573 -0.18420 -0.15595 -0.14531 RFO step: Lambda0=1.373182125D-05 Lambda=-9.08296019D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01629366 RMS(Int)= 0.00031035 Iteration 2 RMS(Cart)= 0.00026666 RMS(Int)= 0.00016890 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61671 0.00111 0.00000 0.00282 0.00286 2.61957 R2 2.66384 -0.00082 0.00000 -0.00211 -0.00204 2.66179 R3 2.05628 0.00006 0.00000 0.00029 0.00029 2.05657 R4 4.32504 0.00162 0.00000 0.04325 0.04319 4.36823 R5 4.65862 0.00198 0.00000 0.09839 0.09842 4.75704 R6 2.05825 -0.00002 0.00000 -0.00017 -0.00017 2.05808 R7 2.86188 0.00015 0.00000 0.00114 0.00103 2.86291 R8 2.61555 0.00103 0.00000 0.00348 0.00351 2.61906 R9 4.37054 0.00129 0.00000 0.01387 0.01363 4.38417 R10 4.68225 0.00190 0.00000 0.09400 0.09419 4.77644 R11 2.05810 0.00000 0.00000 -0.00007 -0.00007 2.05803 R12 2.86108 0.00020 0.00000 0.00155 0.00151 2.86259 R13 2.05648 0.00005 0.00000 0.00012 0.00012 2.05660 R14 2.03175 0.00021 0.00000 0.00326 0.00328 2.03503 R15 2.61654 0.00067 0.00000 0.00567 0.00586 2.62239 R16 2.63440 -0.00004 0.00000 -0.00164 -0.00159 2.63280 R17 2.03112 0.00019 0.00000 0.00383 0.00389 2.03501 R18 2.63059 -0.00014 0.00000 0.00130 0.00147 2.63207 R19 2.07171 -0.00002 0.00000 -0.00139 -0.00149 2.07021 R20 2.07728 -0.00020 0.00000 -0.00053 -0.00053 2.07675 R21 2.94246 0.00022 0.00000 0.00252 0.00242 2.94488 R22 4.47916 0.00082 0.00000 -0.01350 -0.01347 4.46569 R23 2.07105 -0.00039 0.00000 -0.00062 -0.00062 2.07043 R24 2.07714 -0.00021 0.00000 -0.00045 -0.00045 2.07669 R25 2.69530 -0.00060 0.00000 -0.00198 -0.00212 2.69318 R26 2.69375 -0.00028 0.00000 -0.00074 -0.00085 2.69290 R27 2.07464 0.00019 0.00000 0.00151 0.00161 2.07625 R28 2.07672 -0.00002 0.00000 -0.00083 -0.00083 2.07588 A1 2.06599 -0.00004 0.00000 0.00132 0.00130 2.06729 A2 2.10230 -0.00008 0.00000 -0.00264 -0.00264 2.09966 A3 2.09007 0.00007 0.00000 0.00023 0.00022 2.09029 A4 1.72337 0.00061 0.00000 0.00659 0.00652 1.72989 A5 1.58078 0.00050 0.00000 0.00490 0.00489 1.58566 A6 2.08471 -0.00010 0.00000 -0.00339 -0.00344 2.08127 A7 2.10200 -0.00013 0.00000 -0.00320 -0.00320 2.09880 A8 1.72433 0.00010 0.00000 0.01143 0.01146 1.73578 A9 1.63746 -0.00020 0.00000 -0.00352 -0.00348 1.63398 A10 1.42557 0.00031 0.00000 0.01992 0.02000 1.44557 A11 2.07202 -0.00030 0.00000 -0.01008 -0.01013 2.06189 A12 2.01667 0.00000 0.00000 0.00046 0.00040 2.01707 A13 1.71306 0.00067 0.00000 0.01327 0.01327 1.72633 A14 1.56839 0.00047 0.00000 0.01233 0.01248 1.58086 A15 2.08543 -0.00013 0.00000 -0.00383 -0.00401 2.08142 A16 2.10747 -0.00016 0.00000 -0.00645 -0.00657 2.10090 A17 1.72873 0.00001 0.00000 0.01020 0.01016 1.73890 A18 1.62532 -0.00015 0.00000 0.00451 0.00458 1.62989 A19 1.43450 0.00027 0.00000 0.01686 0.01701 1.45151 A20 2.05820 -0.00022 0.00000 -0.00142 -0.00164 2.05656 A21 2.01804 0.00006 0.00000 -0.00106 -0.00120 2.01683 A22 2.06868 0.00002 0.00000 -0.00086 -0.00089 2.06779 A23 2.08972 0.00004 0.00000 0.00058 0.00058 2.09030 A24 2.10045 -0.00012 0.00000 -0.00120 -0.00120 2.09926 A25 1.87157 -0.00016 0.00000 -0.00501 -0.00500 1.86657 A26 1.84616 0.00064 0.00000 0.01559 0.01562 1.86178 A27 2.24189 -0.00055 0.00000 -0.01984 -0.02015 2.22174 A28 1.99894 0.00040 0.00000 -0.00298 -0.00354 1.99540 A29 1.90371 -0.00019 0.00000 -0.00050 -0.00063 1.90309 A30 1.86280 -0.00017 0.00000 0.00015 0.00013 1.86293 A31 1.84124 0.00052 0.00000 0.01940 0.01952 1.86076 A32 2.24775 -0.00068 0.00000 -0.02402 -0.02471 2.22304 A33 1.90718 -0.00007 0.00000 -0.00346 -0.00381 1.90336 A34 2.00229 0.00041 0.00000 -0.00599 -0.00728 1.99501 A35 1.91008 -0.00014 0.00000 -0.00013 -0.00023 1.90985 A36 1.88165 0.00003 0.00000 -0.00111 -0.00106 1.88059 A37 1.96775 -0.00003 0.00000 0.00000 0.00005 1.96780 A38 1.84460 0.00005 0.00000 -0.00060 -0.00055 1.84405 A39 1.94657 0.00014 0.00000 0.00226 0.00225 1.94882 A40 1.90800 -0.00006 0.00000 -0.00059 -0.00062 1.90737 A41 2.18890 0.00021 0.00000 -0.01717 -0.01720 2.17169 A42 1.96816 -0.00005 0.00000 -0.00048 -0.00052 1.96765 A43 1.91077 -0.00011 0.00000 0.00029 0.00028 1.91105 A44 1.87944 0.00005 0.00000 -0.00021 -0.00019 1.87925 A45 1.94591 0.00013 0.00000 0.00264 0.00265 1.94856 A46 1.90912 -0.00001 0.00000 -0.00175 -0.00173 1.90738 A47 1.84519 -0.00001 0.00000 -0.00061 -0.00061 1.84458 A48 1.86656 -0.00006 0.00000 0.00051 0.00018 1.86674 A49 1.86738 -0.00013 0.00000 -0.00029 -0.00066 1.86672 A50 1.87609 0.00042 0.00000 -0.00130 -0.00178 1.87432 A51 1.91407 -0.00015 0.00000 0.00432 0.00437 1.91844 A52 1.91363 0.00001 0.00000 0.00195 0.00211 1.91575 A53 1.91619 -0.00009 0.00000 0.00189 0.00225 1.91844 A54 1.91478 0.00009 0.00000 0.00105 0.00103 1.91581 A55 1.92835 -0.00027 0.00000 -0.00769 -0.00778 1.92057 A56 1.77447 0.00021 0.00000 0.02916 0.02919 1.80366 D1 -1.14562 0.00026 0.00000 0.00609 0.00612 -1.13950 D2 -1.57454 0.00043 0.00000 0.01541 0.01547 -1.55906 D3 -2.98408 -0.00021 0.00000 -0.01059 -0.01053 -2.99461 D4 0.59450 0.00037 0.00000 0.00520 0.00520 0.59970 D5 1.75787 0.00000 0.00000 0.00097 0.00097 1.75884 D6 1.32895 0.00018 0.00000 0.01029 0.01032 1.33927 D7 -0.08059 -0.00047 0.00000 -0.01571 -0.01568 -0.09627 D8 -2.78520 0.00012 0.00000 0.00007 0.00005 -2.78515 D9 -0.00020 0.00004 0.00000 0.00121 0.00121 0.00101 D10 2.90708 -0.00025 0.00000 -0.00593 -0.00596 2.90112 D11 -2.90540 0.00031 0.00000 0.00670 0.00674 -2.89867 D12 0.00187 0.00003 0.00000 -0.00044 -0.00043 0.00144 D13 0.98401 -0.00028 0.00000 -0.00172 -0.00173 0.98229 D14 3.01397 -0.00026 0.00000 0.00293 0.00279 3.01676 D15 3.10998 -0.00018 0.00000 -0.00028 -0.00022 3.10976 D16 -1.14325 -0.00016 0.00000 0.00437 0.00430 -1.13895 D17 -1.13824 -0.00020 0.00000 0.00120 0.00121 -1.13703 D18 0.89171 -0.00018 0.00000 0.00585 0.00573 0.89744 D19 -0.57507 -0.00039 0.00000 0.00176 0.00177 -0.57330 D20 -2.75227 -0.00043 0.00000 -0.00155 -0.00152 -2.75379 D21 1.53279 -0.00039 0.00000 -0.00086 -0.00084 1.53195 D22 1.21333 0.00019 0.00000 0.00671 0.00666 1.21999 D23 -0.96387 0.00014 0.00000 0.00341 0.00337 -0.96050 D24 -2.96200 0.00018 0.00000 0.00409 0.00405 -2.95795 D25 1.33744 -0.00003 0.00000 -0.00214 -0.00213 1.33531 D26 -0.83975 -0.00008 0.00000 -0.00545 -0.00542 -0.84518 D27 -2.83788 -0.00004 0.00000 -0.00476 -0.00474 -2.84262 D28 2.98730 0.00020 0.00000 0.01784 0.01783 3.00513 D29 0.81011 0.00015 0.00000 0.01453 0.01453 0.82464 D30 -1.18802 0.00019 0.00000 0.01522 0.01521 -1.17281 D31 1.13723 -0.00018 0.00000 -0.00137 -0.00134 1.13589 D32 -1.76856 0.00008 0.00000 0.00556 0.00562 -1.76294 D33 1.56202 -0.00038 0.00000 -0.00897 -0.00915 1.55287 D34 -1.34377 -0.00012 0.00000 -0.00203 -0.00219 -1.34596 D35 2.97470 0.00021 0.00000 0.01788 0.01782 2.99252 D36 0.06891 0.00047 0.00000 0.02482 0.02478 0.09369 D37 -0.58340 -0.00039 0.00000 -0.01348 -0.01341 -0.59680 D38 2.79400 -0.00012 0.00000 -0.00655 -0.00645 2.78755 D39 -0.99541 0.00017 0.00000 0.00611 0.00604 -0.98937 D40 -3.02292 0.00008 0.00000 0.00085 0.00103 -3.02189 D41 -3.12048 0.00011 0.00000 0.00374 0.00362 -3.11686 D42 1.13520 0.00003 0.00000 -0.00153 -0.00140 1.13380 D43 1.12820 0.00008 0.00000 0.00246 0.00239 1.13059 D44 -0.89931 0.00000 0.00000 -0.00281 -0.00262 -0.90193 D45 2.71853 0.00037 0.00000 0.02173 0.02165 2.74018 D46 -1.56640 0.00038 0.00000 0.02036 0.02031 -1.54608 D47 0.54130 0.00031 0.00000 0.01888 0.01885 0.56015 D48 0.94873 -0.00030 0.00000 0.00446 0.00443 0.95316 D49 2.94699 -0.00029 0.00000 0.00310 0.00309 2.95008 D50 -1.22850 -0.00036 0.00000 0.00161 0.00163 -1.22687 D51 0.83026 0.00001 0.00000 0.01063 0.01064 0.84090 D52 2.82852 0.00002 0.00000 0.00926 0.00930 2.83782 D53 -1.34697 -0.00005 0.00000 0.00778 0.00784 -1.33913 D54 -0.82432 -0.00024 0.00000 -0.00906 -0.00906 -0.83338 D55 1.17394 -0.00023 0.00000 -0.01042 -0.01039 1.16354 D56 -3.00155 -0.00030 0.00000 -0.01191 -0.01186 -3.01341 D57 0.00737 0.00006 0.00000 -0.00320 -0.00319 0.00418 D58 -1.70713 0.00001 0.00000 -0.05043 -0.04998 -1.75711 D59 1.99038 0.00054 0.00000 0.01778 0.01776 2.00815 D60 1.73910 -0.00001 0.00000 0.02552 0.02525 1.76435 D61 0.02460 -0.00006 0.00000 -0.02170 -0.02155 0.00306 D62 -2.56107 0.00048 0.00000 0.04650 0.04620 -2.51487 D63 -1.98421 -0.00051 0.00000 -0.01857 -0.01853 -2.00273 D64 2.58448 -0.00056 0.00000 -0.06579 -0.06532 2.51916 D65 -0.00119 -0.00002 0.00000 0.00241 0.00242 0.00123 D66 -1.95688 0.00015 0.00000 0.02892 0.02890 -1.92799 D67 2.70006 -0.00054 0.00000 -0.01284 -0.01297 2.68709 D68 0.05116 0.00020 0.00000 0.03088 0.03087 0.08203 D69 1.94776 -0.00013 0.00000 -0.02624 -0.02636 1.92140 D70 -0.04923 -0.00017 0.00000 -0.03470 -0.03474 -0.08396 D71 -2.72085 0.00064 0.00000 0.02946 0.02963 -2.69122 D72 -1.78563 0.00009 0.00000 0.00684 0.00698 -1.77864 D73 2.47558 0.00009 0.00000 0.00851 0.00862 2.48420 D74 0.40387 0.00005 0.00000 0.00836 0.00850 0.41236 D75 0.02083 0.00005 0.00000 -0.01228 -0.01231 0.00852 D76 2.17869 -0.00003 0.00000 -0.01024 -0.01029 2.16840 D77 -2.07000 0.00003 0.00000 -0.01050 -0.01055 -2.08055 D78 -2.13632 0.00014 0.00000 -0.01384 -0.01377 -2.15009 D79 0.02154 0.00006 0.00000 -0.01180 -0.01176 0.00978 D80 2.05604 0.00012 0.00000 -0.01207 -0.01202 2.04402 D81 2.11340 0.00003 0.00000 -0.01407 -0.01404 2.09936 D82 -2.01193 -0.00005 0.00000 -0.01204 -0.01202 -2.02395 D83 0.02257 0.00001 0.00000 -0.01230 -0.01228 0.01029 D84 1.24513 0.00001 0.00000 0.01356 0.01364 1.25876 D85 0.07985 0.00032 0.00000 0.05318 0.05326 0.13311 D86 -2.00260 0.00026 0.00000 0.04924 0.04914 -1.95346 D87 2.16036 0.00068 0.00000 0.05477 0.05464 2.21500 D88 -0.08059 -0.00033 0.00000 -0.05174 -0.05178 -0.13237 D89 2.00050 -0.00031 0.00000 -0.04624 -0.04630 1.95420 D90 -2.16037 -0.00064 0.00000 -0.05390 -0.05385 -2.21422 D91 0.50737 0.00035 0.00000 -0.01111 -0.01146 0.49591 D92 -1.55028 -0.00002 0.00000 -0.01323 -0.01326 -1.56353 D93 2.61873 0.00010 0.00000 -0.01080 -0.01099 2.60774 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.073744 0.001800 NO RMS Displacement 0.016295 0.001200 NO Predicted change in Energy=-4.763446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.115159 0.737631 -0.634280 2 6 0 1.163989 1.371147 0.150279 3 6 0 1.192341 -1.357713 0.089865 4 6 0 2.129964 -0.670522 -0.664777 5 1 0 2.676942 1.300063 -1.377548 6 1 0 2.704198 -1.188346 -1.430623 7 6 0 -0.741459 0.710895 -0.979628 8 1 0 -0.463606 1.387483 -1.770022 9 6 0 -0.729282 -0.676256 -1.017107 10 1 0 -0.437785 -1.305332 -1.841098 11 1 0 1.099172 -2.436102 -0.030380 12 1 0 1.049068 2.451781 0.078558 13 6 0 0.728383 -0.806243 1.422264 14 1 0 -0.255039 -1.222667 1.666422 15 1 0 1.410729 -1.183311 2.196830 16 6 0 0.718575 0.751654 1.459100 17 1 0 -0.267608 1.143228 1.732056 18 1 0 1.404354 1.100471 2.243764 19 8 0 -1.806828 -1.160549 -0.279321 20 8 0 -1.826466 1.135393 -0.215677 21 6 0 -2.438795 -0.033596 0.322097 22 1 0 -2.297965 -0.062565 1.411355 23 1 0 -3.510492 -0.036090 0.080883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386218 0.000000 3 C 2.401343 2.729677 0.000000 4 C 1.408561 2.401216 1.385948 0.000000 5 H 1.088290 2.151356 3.379514 2.165741 0.000000 6 H 2.165760 3.379719 2.150879 1.088305 2.489124 7 C 2.877542 2.311570 3.026969 3.201955 3.491551 8 H 2.891755 2.517318 3.706406 3.490496 3.166184 9 C 3.199450 3.023099 2.320001 2.880878 3.954506 10 H 3.485345 3.700649 2.527582 2.894832 4.087112 11 H 3.386667 3.812085 1.089065 2.140623 4.273541 12 H 2.140794 1.089091 3.812204 3.386689 2.469144 13 C 2.921655 2.559048 1.514815 2.517655 4.009034 14 H 3.841073 3.322681 2.144454 3.380472 4.922036 15 H 3.493054 3.282455 2.125421 2.994836 4.532838 16 C 2.516523 1.514985 2.559041 2.919838 3.490347 17 H 3.382548 2.145562 3.329106 3.844847 4.285394 18 H 2.986643 2.124552 3.275195 3.481743 3.843594 19 O 4.371620 3.926805 3.028232 3.985854 5.231148 20 O 3.983698 3.021973 3.927102 4.372226 4.653788 21 C 4.716773 3.870772 3.871998 4.717325 5.553215 22 H 4.929564 3.953602 3.950441 4.928133 5.863824 23 H 5.723465 4.882203 4.885019 5.724794 6.495896 6 7 8 9 10 6 H 0.000000 7 C 3.960185 0.000000 8 H 4.096958 1.076893 0.000000 9 C 3.496000 1.387710 2.212800 0.000000 10 H 3.170841 2.213486 2.693877 1.076879 0.000000 11 H 2.468539 3.767305 4.482013 2.722855 2.630510 12 H 4.274062 2.712274 2.614988 3.761333 4.473445 13 C 3.491248 3.198629 4.052649 2.844682 3.501224 14 H 4.283684 3.313133 4.320363 2.779353 3.513250 15 H 3.851169 4.278997 5.085080 3.894373 4.442607 16 C 4.007094 2.842667 3.497008 3.204188 4.057051 17 H 4.926500 2.786517 3.516053 3.328898 4.334955 18 H 4.519889 3.891856 4.436455 4.282808 5.086006 19 O 4.655709 2.264452 3.243286 1.392829 2.081919 20 O 5.234765 1.393219 2.082529 2.264547 3.244621 21 C 5.554804 2.264885 3.209019 2.264710 3.209480 22 H 5.862240 2.955969 3.948250 2.955471 3.947555 23 H 6.498824 3.057812 3.838740 3.057863 3.840119 11 12 13 14 15 11 H 0.000000 12 H 4.889354 0.000000 13 C 2.214520 3.538800 0.000000 14 H 2.487057 4.209938 1.095510 0.000000 15 H 2.574299 4.222768 1.098967 1.748618 0.000000 16 C 3.539095 2.214848 1.558363 2.211074 2.183441 17 H 4.217330 2.485960 2.210974 2.366839 2.906134 18 H 4.215711 2.576894 2.183428 2.912710 2.284274 19 O 3.183370 4.618782 3.073795 2.489543 4.060113 20 O 4.620527 3.176184 3.602784 3.401783 4.655750 21 C 4.291094 4.289708 3.440693 2.826640 4.433431 22 H 4.387804 4.393281 3.116402 2.363143 3.953158 23 H 5.198216 5.194141 4.512262 3.810496 5.478300 16 17 18 19 20 16 C 0.000000 17 H 1.095624 0.000000 18 H 1.098938 1.749037 0.000000 19 O 3.613348 3.423773 4.667961 0.000000 20 O 3.070727 2.494747 4.060574 2.296908 0.000000 21 C 3.446502 2.843757 4.443952 1.425169 1.425020 22 H 3.124860 2.383094 3.968971 2.074890 2.074764 23 H 4.517193 3.825371 5.488674 2.072831 2.072743 21 22 23 21 C 0.000000 22 H 1.098706 0.000000 23 H 1.098511 1.800300 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 2.111726 0.701050 -0.726199 2 6 0 1.194348 1.364194 0.073963 3 6 0 1.196435 -1.365459 0.085115 4 6 0 2.113001 -0.707496 -0.719772 5 1 0 2.651996 1.238272 -1.503294 6 1 0 2.655370 -1.250821 -1.491161 7 6 0 -0.755388 0.693158 -0.970832 8 1 0 -0.499508 1.346027 -1.788135 9 6 0 -0.756798 -0.694551 -0.971848 10 1 0 -0.500007 -1.347849 -1.788504 11 1 0 1.089568 -2.445671 -0.003113 12 1 0 1.086536 2.443644 -0.022387 13 6 0 0.784473 -0.774711 1.417770 14 1 0 -0.193406 -1.174961 1.707069 15 1 0 1.490254 -1.137969 2.177800 16 6 0 0.789738 0.783638 1.413524 17 1 0 -0.182744 1.191852 1.710224 18 1 0 1.505722 1.146212 2.164238 19 8 0 -1.811994 -1.148771 -0.184308 20 8 0 -1.809086 1.148132 -0.181036 21 6 0 -2.412452 -0.000307 0.408642 22 1 0 -2.233697 -0.002057 1.492708 23 1 0 -3.491943 0.001336 0.205119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9126178 1.0133989 0.9484009 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 650.6431590367 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Opt TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001587 -0.003421 0.000324 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488656230 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047730 -0.000181864 0.000063019 2 6 0.000333583 0.000003919 0.000216026 3 6 0.000265225 -0.000028329 0.000166761 4 6 -0.000004377 0.000241824 0.000034007 5 1 -0.000001342 -0.000006795 -0.000003232 6 1 -0.000025611 0.000013069 -0.000025611 7 6 -0.000364716 0.000294551 -0.000049789 8 1 -0.000161431 -0.000013935 -0.000298092 9 6 -0.000561910 -0.000270597 0.000006479 10 1 0.000056136 0.000036336 -0.000237744 11 1 0.000073112 -0.000021625 0.000040861 12 1 0.000116048 0.000009382 0.000088419 13 6 0.000040043 0.000040602 0.000134518 14 1 0.000010060 -0.000010886 0.000072244 15 1 0.000006341 0.000014361 -0.000068128 16 6 0.000026293 -0.000024759 0.000168651 17 1 0.000047412 -0.000074770 -0.000023871 18 1 -0.000013760 -0.000012630 -0.000035487 19 8 -0.000186175 0.000179116 0.000268082 20 8 -0.000133570 -0.000213266 0.000050733 21 6 0.000211947 0.000030113 -0.000446977 22 1 0.000157329 0.000018914 -0.000195295 23 1 0.000061635 -0.000022732 0.000074424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561910 RMS 0.000160087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348730 RMS 0.000076049 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03232 0.00073 0.00133 0.00393 0.00486 Eigenvalues --- 0.01037 0.01084 0.01192 0.01203 0.01417 Eigenvalues --- 0.01534 0.01775 0.01962 0.02026 0.02327 Eigenvalues --- 0.02757 0.03088 0.03395 0.03699 0.03992 Eigenvalues --- 0.04164 0.04956 0.05482 0.05651 0.05846 Eigenvalues --- 0.06183 0.06314 0.06659 0.07181 0.07359 Eigenvalues --- 0.07563 0.08730 0.09295 0.09498 0.11635 Eigenvalues --- 0.11774 0.12147 0.14166 0.16668 0.17000 Eigenvalues --- 0.19434 0.22681 0.24866 0.25085 0.26627 Eigenvalues --- 0.27920 0.28491 0.29216 0.30020 0.30572 Eigenvalues --- 0.31414 0.31695 0.32936 0.34265 0.34402 Eigenvalues --- 0.34943 0.35095 0.35777 0.36151 0.36244 Eigenvalues --- 0.42305 0.45398 0.46602 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D67 1 -0.51637 -0.48011 0.22861 -0.22120 -0.19500 D71 D60 D58 R5 R10 1 0.18468 0.18153 -0.17545 -0.16714 -0.15580 RFO step: Lambda0=3.995864741D-06 Lambda=-2.70941504D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00681490 RMS(Int)= 0.00007607 Iteration 2 RMS(Cart)= 0.00007286 RMS(Int)= 0.00003179 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61957 -0.00001 0.00000 0.00113 0.00114 2.62071 R2 2.66179 -0.00019 0.00000 -0.00166 -0.00164 2.66016 R3 2.05657 0.00000 0.00000 -0.00002 -0.00002 2.05656 R4 4.36823 0.00033 0.00000 -0.00084 -0.00085 4.36739 R5 4.75704 0.00035 0.00000 0.01547 0.01544 4.77248 R6 2.05808 -0.00001 0.00000 -0.00004 -0.00004 2.05805 R7 2.86291 0.00005 0.00000 0.00037 0.00032 2.86323 R8 2.61906 0.00002 0.00000 0.00091 0.00092 2.61999 R9 4.38417 0.00028 0.00000 0.00082 0.00082 4.38498 R10 4.77644 0.00021 0.00000 0.00508 0.00510 4.78154 R11 2.05803 0.00001 0.00000 -0.00001 -0.00001 2.05802 R12 2.86259 0.00001 0.00000 0.00020 0.00020 2.86278 R13 2.05660 0.00000 0.00000 0.00002 0.00002 2.05662 R14 2.03503 0.00003 0.00000 0.00093 0.00095 2.03598 R15 2.62239 0.00019 0.00000 0.00268 0.00269 2.62508 R16 2.63280 -0.00019 0.00000 -0.00033 -0.00033 2.63248 R17 2.03501 0.00008 0.00000 0.00073 0.00073 2.03573 R18 2.63207 -0.00004 0.00000 -0.00062 -0.00058 2.63149 R19 2.07021 -0.00002 0.00000 0.00000 -0.00004 2.07017 R20 2.07675 -0.00005 0.00000 -0.00014 -0.00014 2.07661 R21 2.94488 -0.00012 0.00000 -0.00033 -0.00037 2.94451 R22 4.46569 0.00004 0.00000 -0.03478 -0.03475 4.43094 R23 2.07043 -0.00008 0.00000 -0.00020 -0.00020 2.07023 R24 2.07669 -0.00004 0.00000 -0.00018 -0.00018 2.07651 R25 2.69318 -0.00029 0.00000 -0.00119 -0.00121 2.69197 R26 2.69290 -0.00025 0.00000 -0.00121 -0.00119 2.69171 R27 2.07625 -0.00005 0.00000 0.00026 0.00030 2.07655 R28 2.07588 -0.00008 0.00000 -0.00090 -0.00090 2.07499 A1 2.06729 0.00002 0.00000 -0.00034 -0.00034 2.06695 A2 2.09966 -0.00001 0.00000 -0.00005 -0.00005 2.09962 A3 2.09029 -0.00001 0.00000 0.00032 0.00033 2.09062 A4 1.72989 0.00002 0.00000 0.00025 0.00025 1.73014 A5 1.58566 0.00001 0.00000 -0.00107 -0.00106 1.58460 A6 2.08127 0.00001 0.00000 -0.00054 -0.00053 2.08074 A7 2.09880 -0.00002 0.00000 -0.00090 -0.00089 2.09791 A8 1.73578 0.00000 0.00000 0.00245 0.00246 1.73825 A9 1.63398 0.00004 0.00000 0.00270 0.00268 1.63666 A10 1.44557 0.00004 0.00000 0.00454 0.00455 1.45012 A11 2.06189 0.00002 0.00000 0.00205 0.00202 2.06391 A12 2.01707 -0.00001 0.00000 -0.00090 -0.00093 2.01614 A13 1.72633 0.00002 0.00000 0.00035 0.00037 1.72670 A14 1.58086 0.00000 0.00000 0.00023 0.00025 1.58111 A15 2.08142 0.00003 0.00000 -0.00024 -0.00024 2.08119 A16 2.10090 -0.00004 0.00000 -0.00149 -0.00151 2.09939 A17 1.73890 -0.00001 0.00000 0.00111 0.00111 1.74000 A18 1.62989 0.00003 0.00000 0.00328 0.00327 1.63316 A19 1.45151 0.00002 0.00000 0.00146 0.00146 1.45297 A20 2.05656 0.00003 0.00000 0.00311 0.00309 2.05965 A21 2.01683 -0.00001 0.00000 -0.00031 -0.00030 2.01654 A22 2.06779 0.00003 0.00000 0.00004 0.00003 2.06782 A23 2.09030 -0.00002 0.00000 0.00021 0.00022 2.09052 A24 2.09926 -0.00001 0.00000 -0.00009 -0.00009 2.09916 A25 1.86657 -0.00007 0.00000 -0.00018 -0.00015 1.86642 A26 1.86178 0.00006 0.00000 0.00426 0.00426 1.86604 A27 2.22174 -0.00002 0.00000 -0.00422 -0.00423 2.21751 A28 1.99540 0.00006 0.00000 -0.00185 -0.00187 1.99353 A29 1.90309 -0.00004 0.00000 -0.00150 -0.00155 1.90153 A30 1.86293 -0.00004 0.00000 -0.00078 -0.00081 1.86212 A31 1.86076 0.00005 0.00000 0.00434 0.00438 1.86514 A32 2.22304 -0.00008 0.00000 -0.00326 -0.00326 2.21978 A33 1.90336 -0.00002 0.00000 -0.00041 -0.00044 1.90293 A34 1.99501 0.00013 0.00000 0.00043 0.00043 1.99544 A35 1.90985 -0.00006 0.00000 0.00100 0.00097 1.91082 A36 1.88059 0.00001 0.00000 -0.00072 -0.00070 1.87988 A37 1.96780 0.00002 0.00000 -0.00027 -0.00024 1.96756 A38 1.84405 0.00005 0.00000 -0.00007 -0.00005 1.84400 A39 1.94882 0.00002 0.00000 0.00034 0.00032 1.94915 A40 1.90737 -0.00004 0.00000 -0.00031 -0.00034 1.90704 A41 2.17169 -0.00010 0.00000 -0.01371 -0.01372 2.15797 A42 1.96765 -0.00001 0.00000 -0.00020 -0.00020 1.96745 A43 1.91105 0.00001 0.00000 0.00005 0.00004 1.91109 A44 1.87925 0.00001 0.00000 0.00011 0.00012 1.87938 A45 1.94856 0.00000 0.00000 0.00048 0.00048 1.94904 A46 1.90738 -0.00002 0.00000 -0.00018 -0.00018 1.90720 A47 1.84458 0.00001 0.00000 -0.00028 -0.00028 1.84430 A48 1.86674 -0.00013 0.00000 -0.00128 -0.00141 1.86533 A49 1.86672 -0.00006 0.00000 -0.00086 -0.00099 1.86573 A50 1.87432 0.00025 0.00000 -0.00028 -0.00039 1.87392 A51 1.91844 -0.00012 0.00000 -0.00018 -0.00021 1.91823 A52 1.91575 -0.00003 0.00000 0.00021 0.00027 1.91601 A53 1.91844 -0.00011 0.00000 0.00022 0.00037 1.91882 A54 1.91581 -0.00002 0.00000 0.00034 0.00031 1.91612 A55 1.92057 0.00003 0.00000 -0.00030 -0.00034 1.92023 A56 1.80366 0.00017 0.00000 0.02017 0.02019 1.82385 D1 -1.13950 -0.00003 0.00000 0.00035 0.00036 -1.13914 D2 -1.55906 0.00000 0.00000 0.00208 0.00210 -1.55697 D3 -2.99461 -0.00005 0.00000 -0.00256 -0.00256 -2.99717 D4 0.59970 0.00002 0.00000 0.00347 0.00346 0.60316 D5 1.75884 -0.00003 0.00000 0.00010 0.00011 1.75895 D6 1.33927 0.00001 0.00000 0.00183 0.00185 1.34112 D7 -0.09627 -0.00004 0.00000 -0.00281 -0.00281 -0.09908 D8 -2.78515 0.00002 0.00000 0.00323 0.00322 -2.78193 D9 0.00101 -0.00001 0.00000 -0.00206 -0.00205 -0.00104 D10 2.90112 0.00001 0.00000 -0.00135 -0.00134 2.89979 D11 -2.89867 -0.00002 0.00000 -0.00176 -0.00175 -2.90042 D12 0.00144 0.00000 0.00000 -0.00105 -0.00104 0.00040 D13 0.98229 0.00002 0.00000 0.00280 0.00281 0.98509 D14 3.01676 -0.00003 0.00000 0.00308 0.00304 3.01979 D15 3.10976 0.00003 0.00000 0.00303 0.00304 3.11280 D16 -1.13895 -0.00002 0.00000 0.00331 0.00327 -1.13568 D17 -1.13703 0.00003 0.00000 0.00307 0.00307 -1.13397 D18 0.89744 -0.00002 0.00000 0.00335 0.00329 0.90074 D19 -0.57330 0.00000 0.00000 -0.00011 -0.00010 -0.57340 D20 -2.75379 0.00000 0.00000 -0.00062 -0.00061 -2.75440 D21 1.53195 -0.00002 0.00000 -0.00038 -0.00037 1.53158 D22 1.21999 0.00004 0.00000 0.00167 0.00166 1.22165 D23 -0.96050 0.00004 0.00000 0.00115 0.00115 -0.95935 D24 -2.95795 0.00002 0.00000 0.00140 0.00139 -2.95655 D25 1.33531 0.00001 0.00000 -0.00064 -0.00064 1.33467 D26 -0.84518 0.00001 0.00000 -0.00115 -0.00115 -0.84632 D27 -2.84262 -0.00001 0.00000 -0.00091 -0.00090 -2.84353 D28 3.00513 0.00006 0.00000 0.00562 0.00561 3.01074 D29 0.82464 0.00006 0.00000 0.00511 0.00510 0.82974 D30 -1.17281 0.00004 0.00000 0.00535 0.00535 -1.16746 D31 1.13589 0.00004 0.00000 0.00126 0.00126 1.13715 D32 -1.76294 0.00003 0.00000 0.00049 0.00049 -1.76245 D33 1.55287 0.00003 0.00000 0.00090 0.00090 1.55377 D34 -1.34596 0.00001 0.00000 0.00014 0.00014 -1.34582 D35 2.99252 0.00005 0.00000 0.00272 0.00273 2.99525 D36 0.09369 0.00003 0.00000 0.00196 0.00196 0.09565 D37 -0.59680 0.00001 0.00000 -0.00247 -0.00246 -0.59926 D38 2.78755 -0.00001 0.00000 -0.00324 -0.00322 2.78433 D39 -0.98937 0.00005 0.00000 0.00237 0.00236 -0.98701 D40 -3.02189 0.00007 0.00000 0.00112 0.00113 -3.02076 D41 -3.11686 0.00002 0.00000 0.00219 0.00218 -3.11468 D42 1.13380 0.00003 0.00000 0.00094 0.00095 1.13475 D43 1.13059 0.00002 0.00000 0.00162 0.00160 1.13219 D44 -0.90193 0.00004 0.00000 0.00037 0.00036 -0.90157 D45 2.74018 -0.00001 0.00000 0.00642 0.00639 2.74657 D46 -1.54608 0.00002 0.00000 0.00646 0.00646 -1.53963 D47 0.56015 -0.00001 0.00000 0.00542 0.00541 0.56556 D48 0.95316 -0.00004 0.00000 0.00428 0.00425 0.95741 D49 2.95008 -0.00001 0.00000 0.00433 0.00432 2.95440 D50 -1.22687 -0.00004 0.00000 0.00328 0.00327 -1.22360 D51 0.84090 0.00000 0.00000 0.00474 0.00473 0.84563 D52 2.83782 0.00003 0.00000 0.00479 0.00479 2.84261 D53 -1.33913 0.00000 0.00000 0.00375 0.00375 -1.33538 D54 -0.83338 -0.00004 0.00000 0.00144 0.00142 -0.83196 D55 1.16354 -0.00001 0.00000 0.00148 0.00149 1.16503 D56 -3.01341 -0.00004 0.00000 0.00044 0.00044 -3.01297 D57 0.00418 -0.00003 0.00000 -0.00287 -0.00287 0.00131 D58 -1.75711 0.00009 0.00000 -0.00364 -0.00363 -1.76074 D59 2.00815 0.00000 0.00000 0.00158 0.00161 2.00975 D60 1.76435 -0.00007 0.00000 0.00641 0.00640 1.77075 D61 0.00306 0.00005 0.00000 0.00564 0.00564 0.00870 D62 -2.51487 -0.00004 0.00000 0.01086 0.01088 -2.50399 D63 -2.00273 -0.00004 0.00000 -0.00701 -0.00700 -2.00973 D64 2.51916 0.00007 0.00000 -0.00778 -0.00776 2.51140 D65 0.00123 -0.00002 0.00000 -0.00256 -0.00252 -0.00129 D66 -1.92799 0.00006 0.00000 0.01772 0.01768 -1.91031 D67 2.68709 -0.00001 0.00000 0.00653 0.00650 2.69359 D68 0.08203 -0.00001 0.00000 0.01900 0.01896 0.10099 D69 1.92140 0.00001 0.00000 -0.01379 -0.01383 1.90757 D70 -0.08396 0.00004 0.00000 -0.01493 -0.01495 -0.09891 D71 -2.69122 0.00003 0.00000 -0.00904 -0.00904 -2.70027 D72 -1.77864 0.00011 0.00000 0.00226 0.00232 -1.77632 D73 2.48420 0.00010 0.00000 0.00265 0.00270 2.48689 D74 0.41236 0.00011 0.00000 0.00289 0.00296 0.41532 D75 0.00852 0.00000 0.00000 -0.00393 -0.00393 0.00459 D76 2.16840 0.00000 0.00000 -0.00365 -0.00366 2.16474 D77 -2.08055 0.00000 0.00000 -0.00382 -0.00383 -2.08439 D78 -2.15009 0.00004 0.00000 -0.00530 -0.00528 -2.15538 D79 0.00978 0.00004 0.00000 -0.00502 -0.00501 0.00477 D80 2.04402 0.00004 0.00000 -0.00520 -0.00519 2.03884 D81 2.09936 0.00000 0.00000 -0.00522 -0.00520 2.09416 D82 -2.02395 0.00000 0.00000 -0.00494 -0.00493 -2.02888 D83 0.01029 0.00000 0.00000 -0.00511 -0.00511 0.00518 D84 1.25876 0.00006 0.00000 0.01161 0.01168 1.27044 D85 0.13311 -0.00002 0.00000 0.02646 0.02648 0.15959 D86 -1.95346 0.00003 0.00000 0.02646 0.02638 -1.92708 D87 2.21500 0.00009 0.00000 0.02682 0.02677 2.24177 D88 -0.13237 0.00000 0.00000 -0.02803 -0.02804 -0.16041 D89 1.95420 -0.00005 0.00000 -0.02829 -0.02832 1.92588 D90 -2.21422 -0.00010 0.00000 -0.02831 -0.02830 -2.24252 D91 0.49591 0.00004 0.00000 -0.01218 -0.01230 0.48361 D92 -1.56353 -0.00013 0.00000 -0.01187 -0.01191 -1.57545 D93 2.60774 -0.00005 0.00000 -0.01223 -0.01232 2.59542 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.053945 0.001800 NO RMS Displacement 0.006817 0.001200 NO Predicted change in Energy=-1.167619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114650 0.737423 -0.630685 2 6 0 1.160266 1.370241 0.151595 3 6 0 1.189669 -1.357853 0.089878 4 6 0 2.129039 -0.669833 -0.662730 5 1 0 2.679016 1.300803 -1.371261 6 1 0 2.704808 -1.187198 -1.427750 7 6 0 -0.741115 0.711498 -0.985106 8 1 0 -0.465592 1.383507 -1.780889 9 6 0 -0.730573 -0.677135 -1.020844 10 1 0 -0.438654 -1.304988 -1.846119 11 1 0 1.098319 -2.436425 -0.030066 12 1 0 1.047788 2.451271 0.082311 13 6 0 0.727452 -0.807539 1.423478 14 1 0 -0.253919 -1.226575 1.671289 15 1 0 1.413513 -1.182463 2.195696 16 6 0 0.714071 0.750142 1.460061 17 1 0 -0.273079 1.139977 1.731587 18 1 0 1.397869 1.100407 2.245676 19 8 0 -1.812885 -1.158400 -0.288652 20 8 0 -1.832197 1.136333 -0.230365 21 6 0 -2.432714 -0.030872 0.322722 22 1 0 -2.269419 -0.057449 1.409061 23 1 0 -3.508763 -0.034418 0.104123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386820 0.000000 3 C 2.401038 2.728951 0.000000 4 C 1.407695 2.400740 1.386437 0.000000 5 H 1.088282 2.151863 3.379576 2.165155 0.000000 6 H 2.165125 3.379414 2.151271 1.088316 2.488776 7 C 2.877791 2.311121 3.027496 3.201528 3.491947 8 H 2.897938 2.525487 3.708735 3.492649 3.172254 9 C 3.201327 3.023514 2.320434 2.881958 3.957314 10 H 3.488278 3.701926 2.530280 2.897737 4.090905 11 H 3.386294 3.811502 1.089059 2.140910 4.273673 12 H 2.140988 1.089071 3.811773 3.386072 2.469282 13 C 2.920755 2.558855 1.514919 2.517077 4.008026 14 H 3.842720 3.324582 2.145237 3.381730 4.924110 15 H 3.487978 3.280058 2.124932 2.990881 4.526731 16 C 2.516546 1.515155 2.558757 2.919711 3.490075 17 H 3.382843 2.145664 3.327762 3.844261 4.285837 18 H 2.986466 2.124721 3.276256 3.482411 3.842360 19 O 4.374547 3.927782 3.032887 3.989662 5.234205 20 O 3.987102 3.025795 3.931309 4.374993 4.656150 21 C 4.709330 3.860299 3.864810 4.710518 5.547317 22 H 4.900250 3.922022 3.923849 4.900385 5.836270 23 H 5.723501 4.875977 4.881286 5.725088 6.499861 6 7 8 9 10 6 H 0.000000 7 C 3.959213 0.000000 8 H 4.096910 1.077395 0.000000 9 C 3.496796 1.389133 2.212268 0.000000 10 H 3.173368 2.213378 2.689421 1.077262 0.000000 11 H 2.468785 3.768956 4.483646 2.724259 2.634479 12 H 4.273694 2.714104 2.627157 3.763833 4.476364 13 C 3.490499 3.203972 4.061035 2.849133 3.506783 14 H 4.284818 3.324142 4.332998 2.788667 3.523129 15 H 3.846665 4.283341 5.092001 3.898538 4.447674 16 C 4.006966 2.845680 3.506638 3.206089 4.059946 17 H 4.925949 2.789816 3.526167 3.329726 4.336502 18 H 4.520540 3.894156 4.445881 4.284866 5.089354 19 O 4.659177 2.265007 3.240874 1.392523 2.082235 20 O 5.236119 1.393047 2.081544 2.264309 3.242325 21 C 5.549359 2.263413 3.208616 2.262766 3.209909 22 H 5.836675 2.942623 3.937757 2.942193 3.937544 23 H 6.502616 3.066381 3.850282 3.065449 3.852708 11 12 13 14 15 11 H 0.000000 12 H 4.889248 0.000000 13 C 2.214408 3.538528 0.000000 14 H 2.487347 4.212581 1.095487 0.000000 15 H 2.574060 4.219499 1.098894 1.748508 0.000000 16 C 3.538691 2.214362 1.558168 2.211116 2.182967 17 H 4.216018 2.486823 2.211066 2.367398 2.907528 18 H 4.216386 2.574400 2.183054 2.910871 2.283471 19 O 3.189878 4.620691 3.083473 2.505273 4.072126 20 O 4.625218 3.181373 3.614642 3.419149 4.668749 21 C 4.287113 4.281673 3.435335 2.827629 4.430311 22 H 4.367181 4.365524 3.089349 2.344751 3.930450 23 H 5.197389 5.190499 4.503769 3.804111 5.470054 16 17 18 19 20 16 C 0.000000 17 H 1.095519 0.000000 18 H 1.098843 1.748691 0.000000 19 O 3.617462 3.425625 4.672683 0.000000 20 O 3.080610 2.506016 4.070060 2.295554 0.000000 21 C 3.435954 2.831928 4.432935 1.424529 1.424393 22 H 3.091280 2.350154 3.935677 2.074306 2.074608 23 H 4.504046 3.807558 5.472579 2.072103 2.072056 21 22 23 21 C 0.000000 22 H 1.098865 0.000000 23 H 1.098035 1.799825 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 2.109759 0.705696 -0.725033 2 6 0 1.191076 1.364138 0.078550 3 6 0 1.197033 -1.364806 0.078044 4 6 0 2.112046 -0.701997 -0.725474 5 1 0 2.649559 1.247393 -1.499333 6 1 0 2.653961 -1.241379 -1.499959 7 6 0 -0.757637 0.696320 -0.969217 8 1 0 -0.507744 1.347852 -1.790094 9 6 0 -0.759194 -0.692805 -0.973624 10 1 0 -0.504081 -1.341563 -1.794919 11 1 0 1.092817 -2.444981 -0.013664 12 1 0 1.084361 2.444259 -0.011038 13 6 0 0.790703 -0.780657 1.415446 14 1 0 -0.183617 -1.185566 1.710135 15 1 0 1.503039 -1.143978 2.169200 16 6 0 0.790758 0.777510 1.416947 17 1 0 -0.182182 1.181821 1.717084 18 1 0 1.506944 1.139489 2.167616 19 8 0 -1.816229 -1.148152 -0.189752 20 8 0 -1.815577 1.147392 -0.183167 21 6 0 -2.403370 -0.001865 0.418998 22 1 0 -2.198629 -0.005378 1.498615 23 1 0 -3.487025 -0.001092 0.241878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9106760 1.0128208 0.9486626 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 650.5645525320 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Opt TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001828 -0.000948 -0.000419 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488667506 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 -0.000097357 0.000101165 0.000002791 2 6 0.000079491 0.000016893 0.000032390 3 6 -0.000023814 -0.000017641 -0.000003842 4 6 -0.000046534 -0.000091012 -0.000033161 5 1 -0.000005728 0.000001642 -0.000003632 6 1 -0.000003114 0.000005597 -0.000005433 7 6 -0.000055699 0.000022183 -0.000214075 8 1 0.000037736 -0.000039916 0.000031816 9 6 0.000194873 -0.000071832 0.000000357 10 1 -0.000051911 0.000020456 0.000026430 11 1 0.000017869 -0.000001858 -0.000014952 12 1 0.000012143 0.000006637 -0.000008920 13 6 0.000032455 0.000016391 0.000076479 14 1 -0.000030969 -0.000019341 0.000020830 15 1 0.000015117 -0.000013957 0.000000703 16 6 -0.000004662 -0.000009374 0.000051093 17 1 -0.000007070 -0.000020381 0.000000291 18 1 0.000024664 0.000010583 0.000000013 19 8 0.000000477 -0.000046970 0.000062526 20 8 -0.000111414 0.000063097 0.000197581 21 6 -0.000101033 0.000044281 -0.000060014 22 1 0.000088893 0.000026297 -0.000133147 23 1 0.000035586 -0.000002939 -0.000026125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214075 RMS 0.000061387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118315 RMS 0.000026137 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 --- -0.03227 0.00095 0.00109 0.00415 0.00479 Eigenvalues --- 0.01038 0.01085 0.01192 0.01203 0.01409 Eigenvalues --- 0.01525 0.01772 0.01963 0.02025 0.02327 Eigenvalues --- 0.02757 0.03089 0.03393 0.03703 0.03995 Eigenvalues --- 0.04165 0.04958 0.05483 0.05650 0.05844 Eigenvalues --- 0.06180 0.06312 0.06659 0.07180 0.07359 Eigenvalues --- 0.07558 0.08729 0.09294 0.09496 0.11633 Eigenvalues --- 0.11774 0.12142 0.14165 0.16667 0.16994 Eigenvalues --- 0.19423 0.22671 0.24860 0.25079 0.26623 Eigenvalues --- 0.27916 0.28487 0.29193 0.30019 0.30572 Eigenvalues --- 0.31412 0.31693 0.32934 0.34261 0.34397 Eigenvalues --- 0.34943 0.35095 0.35769 0.36150 0.36243 Eigenvalues --- 0.42301 0.45397 0.46602 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D67 1 -0.51650 -0.48124 0.22708 -0.22052 -0.19535 D71 D60 D58 R5 R10 1 0.18587 0.18030 -0.17573 -0.16775 -0.15649 RFO step: Lambda0=1.184355724D-08 Lambda=-3.39458410D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200837 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62071 -0.00007 0.00000 -0.00047 -0.00047 2.62024 R2 2.66016 0.00008 0.00000 0.00010 0.00010 2.66026 R3 2.05656 0.00000 0.00000 0.00005 0.00005 2.05660 R4 4.36739 0.00003 0.00000 0.00972 0.00972 4.37711 R5 4.77248 0.00001 0.00000 0.00265 0.00266 4.77513 R6 2.05805 0.00001 0.00000 0.00000 0.00000 2.05805 R7 2.86323 0.00005 0.00000 -0.00023 -0.00023 2.86300 R8 2.61999 -0.00002 0.00000 0.00046 0.00046 2.62044 R9 4.38498 -0.00001 0.00000 -0.01090 -0.01091 4.37408 R10 4.78154 -0.00002 0.00000 -0.00177 -0.00176 4.77977 R11 2.05802 0.00000 0.00000 0.00000 0.00000 2.05803 R12 2.86278 0.00005 0.00000 0.00061 0.00061 2.86339 R13 2.05662 0.00000 0.00000 -0.00005 -0.00005 2.05657 R14 2.03598 -0.00005 0.00000 -0.00028 -0.00028 2.03570 R15 2.62508 0.00006 0.00000 0.00023 0.00023 2.62531 R16 2.63248 0.00012 0.00000 -0.00045 -0.00045 2.63203 R17 2.03573 -0.00005 0.00000 0.00009 0.00009 2.03582 R18 2.63149 0.00002 0.00000 0.00100 0.00099 2.63248 R19 2.07017 0.00002 0.00000 0.00009 0.00010 2.07027 R20 2.07661 0.00001 0.00000 -0.00002 -0.00002 2.07659 R21 2.94451 0.00001 0.00000 0.00000 0.00000 2.94451 R22 4.43094 0.00002 0.00000 0.00612 0.00613 4.43706 R23 2.07023 0.00000 0.00000 0.00004 0.00004 2.07028 R24 2.07651 0.00002 0.00000 0.00009 0.00009 2.07660 R25 2.69197 0.00002 0.00000 -0.00034 -0.00035 2.69162 R26 2.69171 -0.00007 0.00000 0.00008 0.00008 2.69179 R27 2.07655 -0.00006 0.00000 -0.00038 -0.00039 2.07617 R28 2.07499 -0.00003 0.00000 -0.00015 -0.00015 2.07484 A1 2.06695 0.00001 0.00000 0.00069 0.00069 2.06763 A2 2.09962 -0.00001 0.00000 -0.00036 -0.00036 2.09926 A3 2.09062 0.00000 0.00000 -0.00011 -0.00011 2.09050 A4 1.73014 -0.00003 0.00000 -0.00286 -0.00286 1.72728 A5 1.58460 -0.00003 0.00000 -0.00308 -0.00308 1.58152 A6 2.08074 -0.00001 0.00000 0.00022 0.00022 2.08096 A7 2.09791 0.00001 0.00000 0.00108 0.00108 2.09899 A8 1.73825 0.00000 0.00000 0.00060 0.00060 1.73884 A9 1.63666 0.00003 0.00000 -0.00146 -0.00146 1.63520 A10 1.45012 0.00000 0.00000 0.00113 0.00114 1.45126 A11 2.06391 0.00002 0.00000 -0.00167 -0.00167 2.06224 A12 2.01614 0.00001 0.00000 0.00039 0.00038 2.01652 A13 1.72670 -0.00004 0.00000 0.00131 0.00131 1.72801 A14 1.58111 -0.00003 0.00000 0.00132 0.00133 1.58244 A15 2.08119 0.00000 0.00000 -0.00035 -0.00035 2.08084 A16 2.09939 0.00000 0.00000 -0.00111 -0.00112 2.09827 A17 1.74000 0.00000 0.00000 -0.00064 -0.00065 1.73936 A18 1.63316 0.00003 0.00000 0.00320 0.00321 1.63637 A19 1.45297 0.00000 0.00000 -0.00100 -0.00100 1.45197 A20 2.05965 0.00002 0.00000 0.00339 0.00339 2.06304 A21 2.01654 0.00001 0.00000 -0.00023 -0.00023 2.01630 A22 2.06782 -0.00001 0.00000 -0.00069 -0.00069 2.06713 A23 2.09052 0.00000 0.00000 0.00004 0.00004 2.09057 A24 2.09916 0.00001 0.00000 0.00036 0.00036 2.09953 A25 1.86642 -0.00002 0.00000 -0.00255 -0.00255 1.86387 A26 1.86604 -0.00002 0.00000 -0.00082 -0.00082 1.86522 A27 2.21751 0.00000 0.00000 0.00132 0.00131 2.21882 A28 1.99353 0.00001 0.00000 0.00169 0.00168 1.99521 A29 1.90153 0.00001 0.00000 0.00117 0.00117 1.90270 A30 1.86212 0.00002 0.00000 0.00260 0.00260 1.86472 A31 1.86514 0.00000 0.00000 0.00096 0.00096 1.86610 A32 2.21978 0.00002 0.00000 -0.00187 -0.00189 2.21790 A33 1.90293 -0.00002 0.00000 -0.00118 -0.00118 1.90175 A34 1.99544 -0.00001 0.00000 -0.00188 -0.00189 1.99355 A35 1.91082 -0.00003 0.00000 0.00029 0.00030 1.91112 A36 1.87988 0.00001 0.00000 -0.00062 -0.00062 1.87927 A37 1.96756 0.00001 0.00000 0.00000 -0.00001 1.96756 A38 1.84400 0.00002 0.00000 0.00039 0.00039 1.84439 A39 1.94915 0.00000 0.00000 -0.00027 -0.00027 1.94887 A40 1.90704 -0.00001 0.00000 0.00022 0.00022 1.90726 A41 2.15797 -0.00004 0.00000 -0.00368 -0.00369 2.15429 A42 1.96745 0.00000 0.00000 0.00000 -0.00001 1.96744 A43 1.91109 0.00000 0.00000 -0.00018 -0.00018 1.91091 A44 1.87938 0.00000 0.00000 0.00023 0.00023 1.87961 A45 1.94904 -0.00001 0.00000 0.00001 0.00000 1.94905 A46 1.90720 0.00001 0.00000 0.00006 0.00006 1.90726 A47 1.84430 0.00001 0.00000 -0.00011 -0.00011 1.84419 A48 1.86533 -0.00002 0.00000 0.00017 0.00017 1.86550 A49 1.86573 -0.00005 0.00000 -0.00059 -0.00060 1.86514 A50 1.87392 0.00008 0.00000 0.00037 0.00037 1.87430 A51 1.91823 -0.00006 0.00000 -0.00056 -0.00056 1.91766 A52 1.91601 0.00000 0.00000 0.00024 0.00024 1.91625 A53 1.91882 -0.00005 0.00000 -0.00086 -0.00086 1.91795 A54 1.91612 -0.00002 0.00000 -0.00007 -0.00007 1.91605 A55 1.92023 0.00005 0.00000 0.00086 0.00086 1.92109 A56 1.82385 0.00008 0.00000 0.00238 0.00238 1.82623 D1 -1.13914 -0.00003 0.00000 0.00035 0.00035 -1.13879 D2 -1.55697 -0.00001 0.00000 0.00092 0.00092 -1.55605 D3 -2.99717 0.00000 0.00000 0.00137 0.00137 -2.99580 D4 0.60316 -0.00001 0.00000 -0.00287 -0.00287 0.60029 D5 1.75895 -0.00002 0.00000 0.00134 0.00134 1.76029 D6 1.34112 0.00000 0.00000 0.00191 0.00191 1.34304 D7 -0.09908 0.00001 0.00000 0.00236 0.00236 -0.09672 D8 -2.78193 0.00000 0.00000 -0.00188 -0.00188 -2.78381 D9 -0.00104 0.00000 0.00000 0.00178 0.00178 0.00074 D10 2.89979 0.00001 0.00000 0.00052 0.00052 2.90031 D11 -2.90042 -0.00001 0.00000 0.00083 0.00083 -2.89959 D12 0.00040 0.00000 0.00000 -0.00043 -0.00043 -0.00002 D13 0.98509 0.00002 0.00000 0.00115 0.00115 0.98624 D14 3.01979 0.00001 0.00000 0.00084 0.00084 3.02063 D15 3.11280 0.00000 0.00000 0.00070 0.00070 3.11351 D16 -1.13568 -0.00001 0.00000 0.00039 0.00039 -1.13529 D17 -1.13397 0.00001 0.00000 0.00087 0.00087 -1.13310 D18 0.90074 0.00001 0.00000 0.00056 0.00056 0.90129 D19 -0.57340 0.00001 0.00000 0.00549 0.00549 -0.56792 D20 -2.75440 0.00002 0.00000 0.00562 0.00562 -2.74878 D21 1.53158 0.00002 0.00000 0.00572 0.00572 1.53730 D22 1.22165 -0.00001 0.00000 0.00145 0.00145 1.22310 D23 -0.95935 0.00000 0.00000 0.00159 0.00158 -0.95776 D24 -2.95655 -0.00001 0.00000 0.00168 0.00168 -2.95487 D25 1.33467 -0.00002 0.00000 0.00070 0.00070 1.33537 D26 -0.84632 -0.00001 0.00000 0.00083 0.00083 -0.84549 D27 -2.84353 -0.00001 0.00000 0.00093 0.00093 -2.84260 D28 3.01074 0.00000 0.00000 0.00146 0.00145 3.01220 D29 0.82974 0.00001 0.00000 0.00159 0.00159 0.83133 D30 -1.16746 0.00001 0.00000 0.00168 0.00168 -1.16578 D31 1.13715 0.00002 0.00000 0.00132 0.00133 1.13848 D32 -1.76245 0.00002 0.00000 0.00264 0.00264 -1.75981 D33 1.55377 0.00002 0.00000 0.00165 0.00165 1.55542 D34 -1.34582 0.00001 0.00000 0.00296 0.00296 -1.34287 D35 2.99525 0.00000 0.00000 0.00127 0.00127 2.99651 D36 0.09565 -0.00001 0.00000 0.00258 0.00258 0.09823 D37 -0.59926 0.00001 0.00000 -0.00300 -0.00299 -0.60225 D38 2.78433 0.00001 0.00000 -0.00168 -0.00168 2.78265 D39 -0.98701 -0.00001 0.00000 0.00044 0.00044 -0.98657 D40 -3.02076 0.00000 0.00000 0.00006 0.00006 -3.02071 D41 -3.11468 0.00001 0.00000 0.00060 0.00060 -3.11407 D42 1.13475 0.00002 0.00000 0.00022 0.00022 1.13497 D43 1.13219 -0.00001 0.00000 0.00023 0.00023 1.13242 D44 -0.90157 0.00000 0.00000 -0.00015 -0.00015 -0.90172 D45 2.74657 -0.00003 0.00000 0.00547 0.00546 2.75204 D46 -1.53963 -0.00002 0.00000 0.00575 0.00575 -1.53388 D47 0.56556 -0.00001 0.00000 0.00560 0.00560 0.57116 D48 0.95741 0.00000 0.00000 0.00219 0.00219 0.95960 D49 2.95440 0.00001 0.00000 0.00247 0.00247 2.95687 D50 -1.22360 0.00001 0.00000 0.00232 0.00232 -1.22128 D51 0.84563 0.00000 0.00000 0.00177 0.00177 0.84740 D52 2.84261 0.00001 0.00000 0.00205 0.00205 2.84466 D53 -1.33538 0.00001 0.00000 0.00191 0.00190 -1.33348 D54 -0.83196 -0.00002 0.00000 0.00134 0.00134 -0.83062 D55 1.16503 0.00000 0.00000 0.00162 0.00162 1.16665 D56 -3.01297 0.00000 0.00000 0.00147 0.00148 -3.01149 D57 0.00131 0.00000 0.00000 -0.00121 -0.00120 0.00011 D58 -1.76074 -0.00003 0.00000 -0.00829 -0.00829 -1.76903 D59 2.00975 0.00000 0.00000 0.00069 0.00069 2.01044 D60 1.77075 -0.00002 0.00000 -0.00704 -0.00704 1.76371 D61 0.00870 -0.00005 0.00000 -0.01412 -0.01412 -0.00542 D62 -2.50399 -0.00001 0.00000 -0.00514 -0.00515 -2.50914 D63 -2.00973 0.00002 0.00000 0.00051 0.00051 -2.00922 D64 2.51140 -0.00001 0.00000 -0.00658 -0.00657 2.50483 D65 -0.00129 0.00002 0.00000 0.00240 0.00240 0.00111 D66 -1.91031 -0.00002 0.00000 0.00109 0.00109 -1.90922 D67 2.69359 -0.00001 0.00000 0.00462 0.00462 2.69821 D68 0.10099 -0.00004 0.00000 -0.00174 -0.00174 0.09925 D69 1.90757 0.00002 0.00000 0.00085 0.00085 1.90842 D70 -0.09891 0.00001 0.00000 -0.00211 -0.00211 -0.10102 D71 -2.70027 0.00002 0.00000 0.00563 0.00563 -2.69463 D72 -1.77632 0.00005 0.00000 0.00574 0.00574 -1.77059 D73 2.48689 0.00004 0.00000 0.00612 0.00611 2.49300 D74 0.41532 0.00004 0.00000 0.00576 0.00575 0.42107 D75 0.00459 0.00000 0.00000 -0.00639 -0.00639 -0.00180 D76 2.16474 -0.00001 0.00000 -0.00663 -0.00663 2.15811 D77 -2.08439 0.00000 0.00000 -0.00672 -0.00672 -2.09111 D78 -2.15538 0.00003 0.00000 -0.00656 -0.00656 -2.16194 D79 0.00477 0.00003 0.00000 -0.00680 -0.00680 -0.00203 D80 2.03884 0.00003 0.00000 -0.00689 -0.00690 2.03194 D81 2.09416 0.00001 0.00000 -0.00702 -0.00702 2.08714 D82 -2.02888 0.00000 0.00000 -0.00726 -0.00726 -2.03614 D83 0.00518 0.00001 0.00000 -0.00735 -0.00735 -0.00217 D84 1.27044 0.00001 0.00000 -0.00286 -0.00285 1.26759 D85 0.15959 -0.00002 0.00000 0.00110 0.00110 0.16069 D86 -1.92708 0.00003 0.00000 0.00223 0.00223 -1.92485 D87 2.24177 0.00000 0.00000 0.00137 0.00137 2.24313 D88 -0.16041 0.00004 0.00000 0.00042 0.00042 -0.15999 D89 1.92588 -0.00001 0.00000 -0.00052 -0.00052 1.92536 D90 -2.24252 0.00000 0.00000 -0.00005 -0.00005 -2.24257 D91 0.48361 -0.00002 0.00000 -0.00188 -0.00188 0.48173 D92 -1.57545 -0.00005 0.00000 -0.00148 -0.00148 -1.57693 D93 2.59542 -0.00002 0.00000 -0.00139 -0.00139 2.59403 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.009689 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy=-1.691300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114552 0.737455 -0.630047 2 6 0 1.162419 1.371134 0.153842 3 6 0 1.186760 -1.356980 0.088554 4 6 0 2.127572 -0.669837 -0.663500 5 1 0 2.679132 1.300936 -1.370419 6 1 0 2.702106 -1.187020 -1.429534 7 6 0 -0.742146 0.710345 -0.986806 8 1 0 -0.462700 1.382243 -1.781112 9 6 0 -0.728769 -0.678459 -1.019605 10 1 0 -0.440994 -1.305847 -1.846749 11 1 0 1.094904 -2.435507 -0.031421 12 1 0 1.050379 2.452210 0.084538 13 6 0 0.728765 -0.807235 1.424212 14 1 0 -0.251240 -1.227287 1.675907 15 1 0 1.418640 -1.181544 2.193309 16 6 0 0.713531 0.750423 1.460954 17 1 0 -0.274847 1.139129 1.729711 18 1 0 1.394628 1.101427 2.248649 19 8 0 -1.812287 -1.158987 -0.287712 20 8 0 -1.833023 1.136015 -0.232676 21 6 0 -2.432737 -0.031011 0.321770 22 1 0 -2.268350 -0.055771 1.407782 23 1 0 -3.508743 -0.035376 0.103365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386574 0.000000 3 C 2.400801 2.729005 0.000000 4 C 1.407750 2.401069 1.386679 0.000000 5 H 1.088307 2.151445 3.379393 2.165156 0.000000 6 H 2.165180 3.379626 2.151686 1.088290 2.488764 7 C 2.879016 2.316266 3.025047 3.200736 3.493007 8 H 2.895329 2.526892 3.704013 3.488496 3.169604 9 C 3.200163 3.025625 2.314661 2.878467 3.956623 10 H 3.490882 3.706686 2.529346 2.898641 4.093580 11 H 3.386108 3.811745 1.089060 2.140916 4.273606 12 H 2.140906 1.089073 3.811633 3.386308 2.468839 13 C 2.920009 2.558748 1.515243 2.516760 4.007279 14 H 3.843775 3.326696 2.145775 3.382650 4.925352 15 H 3.483990 3.277384 2.124745 2.987605 4.522356 16 C 2.517004 1.515033 2.559019 2.920609 3.490462 17 H 3.382163 2.145443 3.325696 3.843363 4.285205 18 H 2.989591 2.124824 3.279174 3.486430 3.845439 19 O 4.374214 3.930059 3.029036 3.987854 5.234150 20 O 3.987493 3.029414 3.929033 4.374132 4.656308 21 C 4.708963 3.862559 3.861780 4.709064 5.546963 22 H 4.898140 3.921556 3.920624 4.898103 5.834092 23 H 5.723338 4.878583 4.877971 5.723519 6.499812 6 7 8 9 10 6 H 0.000000 7 C 3.957129 0.000000 8 H 4.091543 1.077246 0.000000 9 C 3.492504 1.389256 2.212957 0.000000 10 H 3.172896 2.212515 2.688979 1.077310 0.000000 11 H 2.469118 3.766151 4.479148 2.718365 2.632590 12 H 4.273711 2.719377 2.629617 3.766375 4.480742 13 C 3.490298 3.206187 4.060482 2.848373 3.509435 14 H 4.285749 3.329481 4.336513 2.791958 3.528637 15 H 3.843476 4.285017 5.090037 3.897086 4.449242 16 C 4.007872 2.848179 3.506239 3.205480 4.062274 17 H 4.924840 2.789567 3.524241 3.326922 4.335501 18 H 4.524988 3.897039 4.446066 4.284657 5.092814 19 O 4.656640 2.264584 3.241833 1.393050 2.081492 20 O 5.234153 1.392810 2.082323 2.265160 3.241244 21 C 5.547075 2.262759 3.209431 2.263180 3.208539 22 H 5.833997 2.941136 3.936661 2.941132 3.936227 23 H 6.500054 3.065718 3.852177 3.066410 3.850729 11 12 13 14 15 11 H 0.000000 12 H 4.889295 0.000000 13 C 2.214542 3.538664 0.000000 14 H 2.487341 4.214897 1.095537 0.000000 15 H 2.574229 4.217428 1.098884 1.748799 0.000000 16 C 3.538754 2.214512 1.558166 2.210955 2.183122 17 H 4.213766 2.487368 2.211086 2.367145 2.910042 18 H 4.218821 2.574198 2.183131 2.908577 2.283767 19 O 3.185427 4.623221 3.084049 2.509449 4.073680 20 O 4.622665 3.185435 3.617217 3.424897 4.672237 21 C 4.283760 4.284245 3.437004 2.832612 4.433902 22 H 4.364164 4.365192 3.089929 2.347993 3.934248 23 H 5.193492 5.193652 4.505205 3.808525 5.473634 16 17 18 19 20 16 C 0.000000 17 H 1.095543 0.000000 18 H 1.098890 1.748675 0.000000 19 O 3.617103 3.422726 4.671927 0.000000 20 O 3.082531 2.505770 4.071351 2.295756 0.000000 21 C 3.436187 2.829843 4.432155 1.424345 1.424436 22 H 3.089399 2.346375 3.932374 2.073591 2.073877 23 H 4.504234 3.805593 5.471527 2.072053 2.071983 21 22 23 21 C 0.000000 22 H 1.098661 0.000000 23 H 1.097956 1.800137 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 2.109799 0.702955 -0.727016 2 6 0 1.194253 1.364614 0.077081 3 6 0 1.193374 -1.364390 0.079268 4 6 0 2.109818 -0.704794 -0.725680 5 1 0 2.649739 1.242710 -1.502608 6 1 0 2.649729 -1.246053 -1.500220 7 6 0 -0.758764 0.693527 -0.971943 8 1 0 -0.504936 1.342971 -1.793072 9 6 0 -0.758210 -0.695728 -0.970432 10 1 0 -0.508129 -1.346005 -1.792134 11 1 0 1.087956 -2.444654 -0.009997 12 1 0 1.088577 2.444638 -0.014889 13 6 0 0.792392 -0.777584 1.417488 14 1 0 -0.180506 -1.182182 1.717439 15 1 0 1.508602 -1.139153 2.168392 16 6 0 0.791538 0.780581 1.415757 17 1 0 -0.182346 1.184958 1.712815 18 1 0 1.505725 1.144612 2.167408 19 8 0 -1.816317 -1.147956 -0.185265 20 8 0 -1.815832 1.147800 -0.186981 21 6 0 -2.403140 0.000442 0.419367 22 1 0 -2.196739 0.001004 1.498466 23 1 0 -3.486843 0.000659 0.243027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100648 1.0128526 0.9487997 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 650.5508816192 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Opt TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001190 -0.000205 0.000256 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668381 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043591 -0.000001675 0.000000405 2 6 -0.000051150 -0.000001138 -0.000023133 3 6 -0.000041090 0.000009694 0.000025890 4 6 -0.000056245 0.000034910 -0.000039382 5 1 0.000005886 -0.000002573 0.000003008 6 1 -0.000003254 -0.000000389 -0.000002845 7 6 0.000162955 0.000078423 0.000029430 8 1 -0.000092349 0.000003723 -0.000012452 9 6 -0.000130838 -0.000008642 -0.000002148 10 1 0.000120149 -0.000002850 0.000018663 11 1 -0.000003470 -0.000004176 -0.000009438 12 1 0.000024392 -0.000002444 0.000008074 13 6 -0.000002691 -0.000015609 -0.000027571 14 1 0.000000581 -0.000006116 -0.000002583 15 1 -0.000007512 -0.000001784 0.000001155 16 6 0.000024481 0.000003917 0.000035315 17 1 0.000005215 0.000001379 0.000007152 18 1 0.000003428 -0.000003097 0.000003864 19 8 -0.000016237 -0.000037399 0.000030924 20 8 0.000057029 -0.000017550 -0.000077718 21 6 -0.000010256 -0.000057047 0.000013440 22 1 -0.000029164 0.000037395 0.000015165 23 1 -0.000003452 -0.000006950 0.000004787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162955 RMS 0.000039922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061322 RMS 0.000014983 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03235 0.00092 0.00115 0.00436 0.00504 Eigenvalues --- 0.01037 0.01103 0.01192 0.01210 0.01416 Eigenvalues --- 0.01539 0.01771 0.01964 0.02028 0.02330 Eigenvalues --- 0.02764 0.03091 0.03395 0.03698 0.03993 Eigenvalues --- 0.04149 0.04947 0.05480 0.05651 0.05844 Eigenvalues --- 0.06179 0.06317 0.06659 0.07179 0.07357 Eigenvalues --- 0.07569 0.08730 0.09294 0.09495 0.11632 Eigenvalues --- 0.11773 0.12142 0.14165 0.16666 0.16994 Eigenvalues --- 0.19422 0.22674 0.24861 0.25079 0.26623 Eigenvalues --- 0.27920 0.28487 0.29217 0.30020 0.30572 Eigenvalues --- 0.31412 0.31694 0.32934 0.34263 0.34396 Eigenvalues --- 0.34943 0.35095 0.35767 0.36150 0.36243 Eigenvalues --- 0.42300 0.45397 0.46602 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D67 1 -0.50935 -0.48730 0.22541 -0.22469 -0.19210 D71 D58 D60 R5 R10 1 0.18821 -0.18014 0.17740 -0.16343 -0.15694 RFO step: Lambda0=3.786766653D-08 Lambda=-1.10114915D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059918 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62024 0.00001 0.00000 0.00007 0.00007 2.62031 R2 2.66026 -0.00001 0.00000 0.00001 0.00001 2.66028 R3 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R4 4.37711 -0.00001 0.00000 -0.00179 -0.00179 4.37532 R5 4.77513 0.00002 0.00000 0.00130 0.00130 4.77644 R6 2.05805 -0.00001 0.00000 0.00000 0.00000 2.05805 R7 2.86300 0.00003 0.00000 0.00016 0.00016 2.86316 R8 2.62044 0.00001 0.00000 -0.00017 -0.00017 2.62028 R9 4.37408 -0.00004 0.00000 0.00253 0.00253 4.37661 R10 4.77977 -0.00005 0.00000 -0.00213 -0.00213 4.77764 R11 2.05803 0.00001 0.00000 0.00001 0.00001 2.05804 R12 2.86339 -0.00002 0.00000 -0.00020 -0.00020 2.86320 R13 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R14 2.03570 -0.00002 0.00000 0.00003 0.00003 2.03573 R15 2.62531 0.00003 0.00000 -0.00005 -0.00005 2.62526 R16 2.63203 -0.00006 0.00000 0.00017 0.00017 2.63220 R17 2.03582 0.00003 0.00000 -0.00006 -0.00006 2.03576 R18 2.63248 0.00004 0.00000 -0.00026 -0.00026 2.63223 R19 2.07027 0.00001 0.00000 0.00004 0.00004 2.07030 R20 2.07659 0.00000 0.00000 0.00002 0.00002 2.07661 R21 2.94451 0.00001 0.00000 0.00004 0.00004 2.94455 R22 4.43706 0.00002 0.00000 0.00463 0.00463 4.44169 R23 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R24 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R25 2.69162 0.00000 0.00000 0.00009 0.00009 2.69171 R26 2.69179 0.00005 0.00000 0.00007 0.00007 2.69186 R27 2.07617 0.00001 0.00000 -0.00002 -0.00002 2.07615 R28 2.07484 0.00000 0.00000 0.00005 0.00005 2.07489 A1 2.06763 -0.00002 0.00000 -0.00019 -0.00019 2.06744 A2 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A3 2.09050 0.00000 0.00000 0.00002 0.00002 2.09053 A4 1.72728 -0.00001 0.00000 0.00025 0.00025 1.72753 A5 1.58152 0.00000 0.00000 0.00031 0.00031 1.58183 A6 2.08096 -0.00001 0.00000 -0.00017 -0.00017 2.08079 A7 2.09899 0.00000 0.00000 -0.00012 -0.00012 2.09887 A8 1.73884 0.00001 0.00000 0.00030 0.00030 1.73914 A9 1.63520 0.00001 0.00000 0.00031 0.00032 1.63552 A10 1.45126 0.00001 0.00000 0.00030 0.00030 1.45156 A11 2.06224 0.00000 0.00000 0.00020 0.00020 2.06245 A12 2.01652 0.00000 0.00000 -0.00009 -0.00009 2.01643 A13 1.72801 -0.00001 0.00000 -0.00063 -0.00063 1.72738 A14 1.58244 -0.00003 0.00000 -0.00072 -0.00071 1.58172 A15 2.08084 0.00000 0.00000 0.00003 0.00003 2.08087 A16 2.09827 0.00000 0.00000 0.00032 0.00032 2.09859 A17 1.73936 -0.00001 0.00000 -0.00005 -0.00005 1.73931 A18 1.63637 0.00001 0.00000 -0.00044 -0.00044 1.63593 A19 1.45197 -0.00001 0.00000 -0.00014 -0.00014 1.45182 A20 2.06304 0.00002 0.00000 -0.00026 -0.00026 2.06278 A21 2.01630 0.00000 0.00000 0.00015 0.00015 2.01645 A22 2.06713 0.00002 0.00000 0.00026 0.00026 2.06739 A23 2.09057 -0.00001 0.00000 -0.00004 -0.00004 2.09052 A24 2.09953 -0.00001 0.00000 -0.00012 -0.00012 2.09940 A25 1.86387 0.00000 0.00000 0.00069 0.00069 1.86456 A26 1.86522 0.00002 0.00000 0.00031 0.00031 1.86552 A27 2.21882 0.00003 0.00000 -0.00034 -0.00034 2.21847 A28 1.99521 -0.00002 0.00000 -0.00076 -0.00076 1.99445 A29 1.90270 -0.00003 0.00000 -0.00049 -0.00049 1.90221 A30 1.86472 0.00000 0.00000 -0.00070 -0.00070 1.86402 A31 1.86610 -0.00002 0.00000 -0.00051 -0.00051 1.86558 A32 2.21790 -0.00003 0.00000 0.00065 0.00065 2.21855 A33 1.90175 0.00002 0.00000 0.00059 0.00059 1.90233 A34 1.99355 0.00002 0.00000 0.00101 0.00101 1.99455 A35 1.91112 0.00000 0.00000 0.00009 0.00009 1.91121 A36 1.87927 0.00000 0.00000 0.00000 0.00000 1.87927 A37 1.96756 0.00000 0.00000 0.00000 0.00000 1.96755 A38 1.84439 0.00000 0.00000 -0.00010 -0.00010 1.84429 A39 1.94887 0.00000 0.00000 0.00002 0.00002 1.94890 A40 1.90726 -0.00001 0.00000 -0.00002 -0.00002 1.90724 A41 2.15429 0.00000 0.00000 0.00027 0.00027 2.15456 A42 1.96744 0.00000 0.00000 0.00004 0.00004 1.96748 A43 1.91091 0.00000 0.00000 -0.00004 -0.00004 1.91087 A44 1.87961 0.00001 0.00000 0.00001 0.00001 1.87962 A45 1.94905 0.00000 0.00000 -0.00007 -0.00007 1.94898 A46 1.90726 0.00000 0.00000 0.00003 0.00003 1.90730 A47 1.84419 0.00000 0.00000 0.00004 0.00004 1.84422 A48 1.86550 -0.00002 0.00000 -0.00012 -0.00012 1.86538 A49 1.86514 0.00004 0.00000 0.00028 0.00028 1.86542 A50 1.87430 -0.00001 0.00000 0.00002 0.00002 1.87432 A51 1.91766 0.00002 0.00000 0.00021 0.00021 1.91787 A52 1.91625 0.00000 0.00000 -0.00008 -0.00008 1.91617 A53 1.91795 -0.00001 0.00000 -0.00010 -0.00010 1.91785 A54 1.91605 0.00001 0.00000 0.00010 0.00010 1.91614 A55 1.92109 -0.00001 0.00000 -0.00014 -0.00014 1.92095 A56 1.82623 -0.00003 0.00000 -0.00143 -0.00143 1.82480 D1 -1.13879 0.00000 0.00000 0.00005 0.00005 -1.13874 D2 -1.55605 0.00000 0.00000 0.00013 0.00013 -1.55592 D3 -2.99580 -0.00001 0.00000 -0.00040 -0.00040 -2.99621 D4 0.60029 0.00000 0.00000 0.00055 0.00055 0.60084 D5 1.76029 0.00000 0.00000 -0.00031 -0.00031 1.75998 D6 1.34304 0.00000 0.00000 -0.00024 -0.00024 1.34280 D7 -0.09672 -0.00001 0.00000 -0.00077 -0.00077 -0.09749 D8 -2.78381 0.00000 0.00000 0.00019 0.00019 -2.78362 D9 0.00074 -0.00001 0.00000 -0.00090 -0.00090 -0.00015 D10 2.90031 0.00000 0.00000 -0.00049 -0.00049 2.89982 D11 -2.89959 -0.00001 0.00000 -0.00055 -0.00055 -2.90013 D12 -0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00015 D13 0.98624 0.00001 0.00000 0.00022 0.00022 0.98646 D14 3.02063 -0.00001 0.00000 0.00014 0.00014 3.02077 D15 3.11351 0.00001 0.00000 0.00020 0.00020 3.11371 D16 -1.13529 -0.00001 0.00000 0.00012 0.00012 -1.13516 D17 -1.13310 0.00001 0.00000 0.00023 0.00022 -1.13287 D18 0.90129 -0.00001 0.00000 0.00015 0.00015 0.90144 D19 -0.56792 -0.00001 0.00000 -0.00054 -0.00054 -0.56845 D20 -2.74878 0.00000 0.00000 -0.00044 -0.00044 -2.74922 D21 1.53730 -0.00001 0.00000 -0.00047 -0.00047 1.53683 D22 1.22310 -0.00001 0.00000 -0.00007 -0.00007 1.22303 D23 -0.95776 -0.00001 0.00000 0.00002 0.00002 -0.95774 D24 -2.95487 -0.00001 0.00000 0.00000 -0.00001 -2.95488 D25 1.33537 0.00000 0.00000 -0.00003 -0.00003 1.33534 D26 -0.84549 0.00000 0.00000 0.00006 0.00006 -0.84543 D27 -2.84260 0.00000 0.00000 0.00004 0.00004 -2.84256 D28 3.01220 0.00000 0.00000 0.00040 0.00040 3.01260 D29 0.83133 0.00001 0.00000 0.00049 0.00049 0.83183 D30 -1.16578 0.00001 0.00000 0.00047 0.00047 -1.16531 D31 1.13848 0.00002 0.00000 0.00029 0.00029 1.13877 D32 -1.75981 0.00001 0.00000 -0.00014 -0.00014 -1.75994 D33 1.55542 0.00002 0.00000 0.00042 0.00042 1.55583 D34 -1.34287 0.00001 0.00000 -0.00001 -0.00001 -1.34288 D35 2.99651 0.00000 0.00000 -0.00015 -0.00015 2.99636 D36 0.09823 -0.00001 0.00000 -0.00058 -0.00058 0.09765 D37 -0.60225 0.00001 0.00000 0.00111 0.00111 -0.60114 D38 2.78265 0.00000 0.00000 0.00069 0.00069 2.78334 D39 -0.98657 0.00000 0.00000 0.00011 0.00011 -0.98646 D40 -3.02071 -0.00001 0.00000 0.00003 0.00003 -3.02068 D41 -3.11407 0.00001 0.00000 0.00028 0.00028 -3.11379 D42 1.13497 -0.00001 0.00000 0.00020 0.00020 1.13517 D43 1.13242 0.00001 0.00000 0.00024 0.00024 1.13265 D44 -0.90172 -0.00001 0.00000 0.00015 0.00015 -0.90157 D45 2.75204 -0.00001 0.00000 -0.00098 -0.00098 2.75106 D46 -1.53388 -0.00001 0.00000 -0.00105 -0.00105 -1.53493 D47 0.57116 -0.00002 0.00000 -0.00108 -0.00108 0.57008 D48 0.95960 -0.00001 0.00000 -0.00004 -0.00004 0.95956 D49 2.95687 0.00000 0.00000 -0.00011 -0.00011 2.95676 D50 -1.22128 -0.00001 0.00000 -0.00014 -0.00014 -1.22141 D51 0.84740 0.00000 0.00000 -0.00003 -0.00003 0.84737 D52 2.84466 0.00001 0.00000 -0.00010 -0.00010 2.84456 D53 -1.33348 0.00000 0.00000 -0.00012 -0.00012 -1.33360 D54 -0.83062 0.00000 0.00000 0.00021 0.00021 -0.83041 D55 1.16665 0.00000 0.00000 0.00014 0.00014 1.16679 D56 -3.01149 -0.00001 0.00000 0.00011 0.00011 -3.01138 D57 0.00011 0.00000 0.00000 -0.00013 -0.00013 -0.00002 D58 -1.76903 0.00003 0.00000 0.00330 0.00330 -1.76572 D59 2.01044 -0.00001 0.00000 -0.00080 -0.00080 2.00964 D60 1.76371 0.00003 0.00000 0.00237 0.00237 1.76608 D61 -0.00542 0.00006 0.00000 0.00580 0.00580 0.00037 D62 -2.50914 0.00002 0.00000 0.00169 0.00169 -2.50745 D63 -2.00922 -0.00001 0.00000 -0.00060 -0.00060 -2.00982 D64 2.50483 0.00002 0.00000 0.00283 0.00283 2.50766 D65 0.00111 -0.00002 0.00000 -0.00128 -0.00128 -0.00017 D66 -1.90922 0.00002 0.00000 -0.00061 -0.00061 -1.90982 D67 2.69821 0.00000 0.00000 -0.00228 -0.00228 2.69593 D68 0.09925 0.00002 0.00000 0.00011 0.00011 0.09936 D69 1.90842 0.00001 0.00000 0.00113 0.00113 1.90955 D70 -0.10102 0.00001 0.00000 0.00192 0.00192 -0.09910 D71 -2.69463 0.00000 0.00000 -0.00148 -0.00148 -2.69612 D72 -1.77059 0.00001 0.00000 -0.00030 -0.00030 -1.77089 D73 2.49300 0.00001 0.00000 -0.00030 -0.00030 2.49271 D74 0.42107 0.00001 0.00000 -0.00022 -0.00022 0.42085 D75 -0.00180 0.00001 0.00000 0.00074 0.00074 -0.00106 D76 2.15811 0.00001 0.00000 0.00066 0.00066 2.15877 D77 -2.09111 0.00000 0.00000 0.00068 0.00068 -2.09042 D78 -2.16194 0.00000 0.00000 0.00060 0.00060 -2.16134 D79 -0.00203 0.00000 0.00000 0.00053 0.00053 -0.00150 D80 2.03194 0.00000 0.00000 0.00055 0.00055 2.03249 D81 2.08714 0.00001 0.00000 0.00072 0.00072 2.08786 D82 -2.03614 0.00000 0.00000 0.00065 0.00065 -2.03549 D83 -0.00217 0.00000 0.00000 0.00067 0.00067 -0.00150 D84 1.26759 0.00002 0.00000 -0.00031 -0.00031 1.26728 D85 0.16069 -0.00001 0.00000 -0.00186 -0.00186 0.15883 D86 -1.92485 0.00000 0.00000 -0.00187 -0.00187 -1.92672 D87 2.24313 0.00000 0.00000 -0.00178 -0.00178 2.24135 D88 -0.15999 -0.00001 0.00000 0.00105 0.00105 -0.15893 D89 1.92536 0.00000 0.00000 0.00126 0.00126 1.92662 D90 -2.24257 0.00000 0.00000 0.00109 0.00109 -2.24148 D91 0.48173 -0.00001 0.00000 0.00039 0.00039 0.48212 D92 -1.57693 0.00000 0.00000 0.00030 0.00030 -1.57662 D93 2.59403 -0.00001 0.00000 0.00034 0.00034 2.59437 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003918 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-5.316341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114506 0.737518 -0.630263 2 6 0 1.162206 1.370982 0.153658 3 6 0 1.187459 -1.357198 0.088872 4 6 0 2.127478 -0.669782 -0.663762 5 1 0 2.678895 1.301021 -1.370751 6 1 0 2.701712 -1.186921 -1.430064 7 6 0 -0.741736 0.710621 -0.986353 8 1 0 -0.463833 1.382284 -1.781422 9 6 0 -0.729337 -0.678153 -1.019574 10 1 0 -0.439538 -1.306041 -1.845592 11 1 0 1.095584 -2.435707 -0.031315 12 1 0 1.050441 2.452104 0.084666 13 6 0 0.729102 -0.807481 1.424300 14 1 0 -0.250956 -1.227552 1.675837 15 1 0 1.418762 -1.181776 2.193608 16 6 0 0.713876 0.750201 1.461026 17 1 0 -0.274434 1.138836 1.730140 18 1 0 1.395262 1.101250 2.248443 19 8 0 -1.812196 -1.158879 -0.287094 20 8 0 -1.832844 1.136215 -0.232350 21 6 0 -2.433335 -0.030738 0.321498 22 1 0 -2.270423 -0.055184 1.407727 23 1 0 -3.509102 -0.035167 0.101776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386609 0.000000 3 C 2.400917 2.729066 0.000000 4 C 1.407758 2.400967 1.386591 0.000000 5 H 1.088299 2.151526 3.379498 2.165170 0.000000 6 H 2.165169 3.379515 2.151539 1.088300 2.488754 7 C 2.878479 2.315318 3.025521 3.200308 3.492428 8 H 2.896329 2.527581 3.705338 3.489274 3.170488 9 C 3.200488 3.025452 2.316001 2.878899 3.956829 10 H 3.489455 3.705272 2.528218 2.896742 4.092294 11 H 3.386192 3.811762 1.089068 2.140861 4.273652 12 H 2.140832 1.089071 3.811767 3.386196 2.468823 13 C 2.920204 2.558869 1.515139 2.516827 4.007466 14 H 3.843827 3.326625 2.145765 3.382570 4.925384 15 H 3.484536 3.277772 2.124662 2.988140 4.522927 16 C 2.517025 1.515117 2.558948 2.920504 3.490511 17 H 3.382246 2.145488 3.325819 3.843311 4.285321 18 H 2.989408 2.124899 3.278856 3.486206 3.845281 19 O 4.374136 3.929571 3.029622 3.987747 5.234053 20 O 3.987338 3.028935 3.929698 4.374002 4.656061 21 C 4.709450 3.862759 3.863128 4.709578 5.547268 22 H 4.899937 3.922956 3.923209 4.900034 5.835665 23 H 5.723450 4.878633 4.879100 5.723619 6.499618 6 7 8 9 10 6 H 0.000000 7 C 3.956625 0.000000 8 H 4.092059 1.077263 0.000000 9 C 3.492770 1.389227 2.212760 0.000000 10 H 3.170852 2.212814 2.689201 1.077280 0.000000 11 H 2.468929 3.766593 4.480146 2.719556 2.631415 12 H 4.273594 2.718776 2.630556 3.766360 4.479909 13 C 3.490352 3.206126 4.061381 2.848910 3.508058 14 H 4.285618 3.329359 4.336957 2.792119 3.527348 15 H 3.844084 4.284982 5.091113 3.897756 4.447905 16 C 4.007784 2.847813 3.507136 3.205688 4.061062 17 H 4.924782 2.789457 3.525082 3.327057 4.334806 18 H 4.524815 3.896570 4.446912 4.284873 5.091431 19 O 4.656451 2.264923 3.241698 1.392914 2.082010 20 O 5.233897 1.392899 2.081914 2.264814 3.241677 21 C 5.547381 2.263094 3.209025 2.263014 3.209035 22 H 5.835753 2.941931 3.937099 2.941909 3.937115 23 H 6.499791 3.065703 3.850878 3.065608 3.850920 11 12 13 14 15 11 H 0.000000 12 H 4.889395 0.000000 13 C 2.214553 3.538753 0.000000 14 H 2.487404 4.214894 1.095557 0.000000 15 H 2.574310 4.217627 1.098892 1.748754 0.000000 16 C 3.538756 2.214525 1.558189 2.211007 2.183134 17 H 4.213909 2.487479 2.211056 2.367127 2.909803 18 H 4.218669 2.574032 2.183171 2.908820 2.283805 19 O 3.186047 4.622996 3.083916 2.509040 4.073511 20 O 4.623282 3.185184 3.617459 3.425046 4.672397 21 C 4.285046 4.284541 3.438096 2.833615 4.434900 22 H 4.366662 4.366363 3.092470 2.350442 3.936611 23 H 5.194558 5.193866 4.506429 3.809850 5.474880 16 17 18 19 20 16 C 0.000000 17 H 1.095544 0.000000 18 H 1.098885 1.748695 0.000000 19 O 3.616843 3.422490 4.671715 0.000000 20 O 3.082583 2.505996 4.071392 2.295839 0.000000 21 C 3.437053 2.830730 4.433133 1.424394 1.424470 22 H 3.091525 2.348107 3.934640 2.073773 2.073827 23 H 4.505320 3.806958 5.472879 2.072061 2.072104 21 22 23 21 C 0.000000 22 H 1.098650 0.000000 23 H 1.097985 1.800065 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 2.109607 0.704137 -0.726462 2 6 0 1.193723 1.364570 0.078316 3 6 0 1.194297 -1.364495 0.078131 4 6 0 2.109846 -0.703621 -0.726636 5 1 0 2.649291 1.244823 -1.501572 6 1 0 2.649594 -1.243931 -1.501964 7 6 0 -0.758458 0.694639 -0.970913 8 1 0 -0.506281 1.344747 -1.792048 9 6 0 -0.758630 -0.694587 -0.971231 10 1 0 -0.506316 -1.344454 -1.792538 11 1 0 1.089064 -2.444673 -0.012475 12 1 0 1.088133 2.444722 -0.012237 13 6 0 0.792758 -0.779188 1.416723 14 1 0 -0.180139 -1.184308 1.716045 15 1 0 1.508789 -1.141381 2.167509 16 6 0 0.791614 0.779000 1.416597 17 1 0 -0.182283 1.182817 1.714376 18 1 0 1.505967 1.142422 2.168375 19 8 0 -1.816014 -1.148024 -0.186028 20 8 0 -1.815892 1.147815 -0.185654 21 6 0 -2.403812 -0.000219 0.418898 22 1 0 -2.198935 -0.000408 1.498276 23 1 0 -3.487318 -0.000125 0.241176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100508 1.0127597 0.9486994 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 650.5352406326 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Opt TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000528 -0.000005 -0.000078 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668921 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 0.000004940 0.000004840 0.000003416 2 6 -0.000002878 -0.000005447 0.000004588 3 6 -0.000006100 -0.000000877 0.000009376 4 6 -0.000020623 -0.000002471 -0.000016124 5 1 0.000000644 -0.000000059 0.000000490 6 1 0.000001845 0.000000124 0.000001251 7 6 -0.000024420 -0.000013313 -0.000025049 8 1 0.000004125 0.000001081 -0.000008134 9 6 0.000025244 -0.000007722 0.000021118 10 1 0.000004885 -0.000001047 0.000011878 11 1 -0.000000051 0.000000426 -0.000003880 12 1 0.000001502 -0.000000102 0.000002648 13 6 0.000003482 0.000001734 0.000001235 14 1 0.000001561 0.000000297 -0.000015311 15 1 -0.000007393 0.000000466 0.000006178 16 6 0.000004937 0.000002918 0.000007994 17 1 0.000004756 0.000000608 0.000007666 18 1 0.000006391 -0.000001421 -0.000004186 19 8 0.000023048 0.000001567 -0.000025928 20 8 -0.000016768 -0.000003116 0.000015203 21 6 -0.000003403 0.000020797 -0.000005520 22 1 -0.000005544 -0.000001130 0.000012529 23 1 -0.000000180 0.000001846 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025928 RMS 0.000009885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021388 RMS 0.000004321 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03231 0.00092 0.00120 0.00458 0.00577 Eigenvalues --- 0.01029 0.01104 0.01192 0.01216 0.01420 Eigenvalues --- 0.01537 0.01737 0.01973 0.02028 0.02313 Eigenvalues --- 0.02767 0.03081 0.03394 0.03692 0.03993 Eigenvalues --- 0.04104 0.04939 0.05476 0.05650 0.05844 Eigenvalues --- 0.06180 0.06311 0.06658 0.07177 0.07352 Eigenvalues --- 0.07587 0.08729 0.09294 0.09494 0.11633 Eigenvalues --- 0.11773 0.12142 0.14165 0.16666 0.16994 Eigenvalues --- 0.19423 0.22674 0.24860 0.25079 0.26623 Eigenvalues --- 0.27924 0.28487 0.29236 0.30020 0.30572 Eigenvalues --- 0.31412 0.31693 0.32933 0.34263 0.34397 Eigenvalues --- 0.34943 0.35095 0.35768 0.36150 0.36243 Eigenvalues --- 0.42298 0.45397 0.46602 Eigenvectors required to have negative eigenvalues: R4 R9 D64 D62 D67 1 -0.51079 -0.48772 -0.22372 0.22316 -0.19178 D71 D58 D60 R5 R10 1 0.18888 -0.17983 0.17603 -0.16779 -0.15760 RFO step: Lambda0=2.191625353D-12 Lambda=-1.39223079D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057318 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62031 0.00000 0.00000 0.00003 0.00003 2.62034 R2 2.66028 0.00000 0.00000 -0.00001 -0.00001 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R4 4.37532 0.00001 0.00000 -0.00063 -0.00063 4.37469 R5 4.77644 0.00001 0.00000 -0.00033 -0.00033 4.77611 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R7 2.86316 0.00000 0.00000 0.00003 0.00003 2.86319 R8 2.62028 0.00000 0.00000 -0.00002 -0.00002 2.62025 R9 4.37661 -0.00001 0.00000 0.00041 0.00041 4.37702 R10 4.77764 -0.00002 0.00000 -0.00006 -0.00006 4.77758 R11 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R12 2.86320 0.00000 0.00000 -0.00007 -0.00007 2.86313 R13 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R14 2.03573 0.00000 0.00000 0.00004 0.00004 2.03577 R15 2.62526 0.00000 0.00000 -0.00004 -0.00004 2.62522 R16 2.63220 0.00002 0.00000 0.00011 0.00011 2.63230 R17 2.03576 0.00000 0.00000 -0.00004 -0.00004 2.03572 R18 2.63223 -0.00002 0.00000 -0.00012 -0.00012 2.63210 R19 2.07030 0.00000 0.00000 -0.00002 -0.00002 2.07029 R20 2.07661 0.00000 0.00000 0.00000 0.00000 2.07660 R21 2.94455 0.00000 0.00000 -0.00001 -0.00001 2.94454 R22 4.44169 0.00001 0.00000 0.00119 0.00119 4.44288 R23 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R24 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R25 2.69171 0.00001 0.00000 0.00015 0.00015 2.69187 R26 2.69186 -0.00001 0.00000 -0.00015 -0.00015 2.69171 R27 2.07615 0.00001 0.00000 0.00002 0.00002 2.07617 R28 2.07489 0.00000 0.00000 0.00005 0.00005 2.07494 A1 2.06744 0.00000 0.00000 -0.00008 -0.00008 2.06736 A2 2.09935 0.00000 0.00000 0.00004 0.00004 2.09940 A3 2.09053 0.00000 0.00000 0.00001 0.00001 2.09054 A4 1.72753 0.00000 0.00000 0.00014 0.00014 1.72767 A5 1.58183 0.00000 0.00000 0.00010 0.00010 1.58193 A6 2.08079 0.00000 0.00000 0.00000 0.00000 2.08080 A7 2.09887 0.00000 0.00000 -0.00017 -0.00017 2.09870 A8 1.73914 0.00000 0.00000 -0.00005 -0.00005 1.73909 A9 1.63552 0.00001 0.00000 0.00038 0.00038 1.63590 A10 1.45156 0.00000 0.00000 -0.00005 -0.00005 1.45151 A11 2.06245 0.00000 0.00000 0.00043 0.00043 2.06288 A12 2.01643 0.00000 0.00000 -0.00004 -0.00004 2.01639 A13 1.72738 -0.00001 0.00000 -0.00019 -0.00019 1.72719 A14 1.58172 -0.00001 0.00000 -0.00015 -0.00015 1.58157 A15 2.08087 0.00000 0.00000 -0.00003 -0.00003 2.08084 A16 2.09859 0.00000 0.00000 0.00026 0.00026 2.09886 A17 1.73931 0.00000 0.00000 0.00005 0.00005 1.73936 A18 1.63593 0.00000 0.00000 -0.00045 -0.00045 1.63547 A19 1.45182 0.00000 0.00000 0.00001 0.00001 1.45184 A20 2.06278 0.00000 0.00000 -0.00048 -0.00048 2.06230 A21 2.01645 0.00000 0.00000 0.00003 0.00003 2.01648 A22 2.06739 0.00000 0.00000 0.00006 0.00006 2.06746 A23 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A24 2.09940 0.00000 0.00000 -0.00003 -0.00003 2.09937 A25 1.86456 -0.00001 0.00000 -0.00005 -0.00005 1.86451 A26 1.86552 0.00000 0.00000 -0.00018 -0.00018 1.86535 A27 2.21847 0.00000 0.00000 -0.00006 -0.00006 2.21842 A28 1.99445 0.00000 0.00000 0.00006 0.00006 1.99451 A29 1.90221 0.00000 0.00000 0.00005 0.00005 1.90226 A30 1.86402 0.00001 0.00000 0.00006 0.00006 1.86409 A31 1.86558 0.00000 0.00000 -0.00005 -0.00005 1.86553 A32 2.21855 0.00000 0.00000 0.00012 0.00012 2.21867 A33 1.90233 0.00000 0.00000 -0.00001 -0.00001 1.90232 A34 1.99455 0.00000 0.00000 0.00002 0.00002 1.99457 A35 1.91121 0.00000 0.00000 -0.00026 -0.00026 1.91095 A36 1.87927 0.00000 0.00000 0.00025 0.00025 1.87952 A37 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A38 1.84429 0.00000 0.00000 -0.00003 -0.00003 1.84425 A39 1.94890 0.00000 0.00000 0.00005 0.00005 1.94895 A40 1.90724 0.00000 0.00000 0.00004 0.00004 1.90728 A41 2.15456 0.00000 0.00000 0.00135 0.00135 2.15591 A42 1.96748 0.00000 0.00000 0.00003 0.00003 1.96751 A43 1.91087 0.00000 0.00000 0.00013 0.00013 1.91100 A44 1.87962 0.00000 0.00000 -0.00018 -0.00018 1.87944 A45 1.94898 0.00000 0.00000 -0.00006 -0.00006 1.94891 A46 1.90730 0.00000 0.00000 0.00000 0.00000 1.90729 A47 1.84422 0.00000 0.00000 0.00008 0.00008 1.84430 A48 1.86538 0.00001 0.00000 0.00012 0.00012 1.86550 A49 1.86542 0.00000 0.00000 0.00008 0.00008 1.86550 A50 1.87432 0.00000 0.00000 0.00003 0.00003 1.87435 A51 1.91787 0.00000 0.00000 -0.00004 -0.00004 1.91783 A52 1.91617 0.00000 0.00000 -0.00007 -0.00007 1.91611 A53 1.91785 0.00001 0.00000 0.00008 0.00008 1.91793 A54 1.91614 0.00000 0.00000 0.00004 0.00004 1.91619 A55 1.92095 0.00000 0.00000 -0.00005 -0.00005 1.92090 A56 1.82480 0.00000 0.00000 -0.00141 -0.00141 1.82339 D1 -1.13874 0.00000 0.00000 -0.00013 -0.00013 -1.13887 D2 -1.55592 0.00000 0.00000 -0.00016 -0.00016 -1.55608 D3 -2.99621 0.00000 0.00000 -0.00016 -0.00016 -2.99637 D4 0.60084 0.00000 0.00000 0.00036 0.00036 0.60121 D5 1.75998 0.00000 0.00000 -0.00023 -0.00023 1.75974 D6 1.34280 0.00000 0.00000 -0.00027 -0.00027 1.34253 D7 -0.09749 0.00000 0.00000 -0.00027 -0.00027 -0.09776 D8 -2.78362 0.00000 0.00000 0.00026 0.00026 -2.78336 D9 -0.00015 0.00000 0.00000 -0.00010 -0.00010 -0.00026 D10 2.89982 0.00000 0.00000 0.00009 0.00009 2.89991 D11 -2.90013 0.00000 0.00000 0.00000 0.00000 -2.90014 D12 -0.00015 0.00000 0.00000 0.00019 0.00019 0.00003 D13 0.98646 0.00000 0.00000 0.00002 0.00002 0.98648 D14 3.02077 0.00000 0.00000 -0.00004 -0.00004 3.02074 D15 3.11371 0.00000 0.00000 0.00005 0.00005 3.11376 D16 -1.13516 0.00000 0.00000 0.00000 0.00000 -1.13517 D17 -1.13287 0.00000 0.00000 0.00009 0.00009 -1.13279 D18 0.90144 0.00000 0.00000 0.00003 0.00003 0.90147 D19 -0.56845 0.00000 0.00000 -0.00109 -0.00109 -0.56954 D20 -2.74922 0.00000 0.00000 -0.00113 -0.00113 -2.75035 D21 1.53683 0.00000 0.00000 -0.00120 -0.00120 1.53563 D22 1.22303 0.00000 0.00000 -0.00072 -0.00072 1.22230 D23 -0.95774 0.00000 0.00000 -0.00076 -0.00076 -0.95851 D24 -2.95488 0.00000 0.00000 -0.00083 -0.00083 -2.95571 D25 1.33534 0.00000 0.00000 -0.00074 -0.00074 1.33460 D26 -0.84543 0.00000 0.00000 -0.00078 -0.00078 -0.84621 D27 -2.84256 0.00000 0.00000 -0.00085 -0.00085 -2.84341 D28 3.01260 0.00000 0.00000 -0.00059 -0.00059 3.01200 D29 0.83183 0.00000 0.00000 -0.00063 -0.00063 0.83119 D30 -1.16531 0.00000 0.00000 -0.00070 -0.00070 -1.16601 D31 1.13877 0.00000 0.00000 -0.00011 -0.00011 1.13866 D32 -1.75994 0.00000 0.00000 -0.00030 -0.00030 -1.76025 D33 1.55583 0.00000 0.00000 -0.00011 -0.00011 1.55573 D34 -1.34288 0.00000 0.00000 -0.00030 -0.00030 -1.34318 D35 2.99636 0.00000 0.00000 -0.00018 -0.00018 2.99618 D36 0.09765 0.00000 0.00000 -0.00037 -0.00037 0.09728 D37 -0.60114 0.00000 0.00000 0.00048 0.00048 -0.60066 D38 2.78334 0.00000 0.00000 0.00028 0.00028 2.78362 D39 -0.98646 0.00000 0.00000 -0.00001 -0.00001 -0.98647 D40 -3.02068 0.00000 0.00000 -0.00001 -0.00001 -3.02069 D41 -3.11379 0.00000 0.00000 0.00006 0.00006 -3.11373 D42 1.13517 0.00000 0.00000 0.00007 0.00007 1.13524 D43 1.13265 0.00000 0.00000 0.00012 0.00012 1.13278 D44 -0.90157 0.00000 0.00000 0.00013 0.00013 -0.90144 D45 2.75106 0.00000 0.00000 -0.00135 -0.00135 2.74970 D46 -1.53493 0.00000 0.00000 -0.00139 -0.00139 -1.53632 D47 0.57008 0.00000 0.00000 -0.00119 -0.00119 0.56889 D48 0.95956 0.00000 0.00000 -0.00090 -0.00090 0.95866 D49 2.95676 0.00000 0.00000 -0.00094 -0.00094 2.95582 D50 -1.22141 0.00000 0.00000 -0.00075 -0.00075 -1.22216 D51 0.84737 0.00000 0.00000 -0.00096 -0.00096 0.84641 D52 2.84456 0.00000 0.00000 -0.00099 -0.00099 2.84357 D53 -1.33360 0.00000 0.00000 -0.00080 -0.00080 -1.33441 D54 -0.83041 0.00000 0.00000 -0.00074 -0.00074 -0.83114 D55 1.16679 0.00000 0.00000 -0.00077 -0.00077 1.16602 D56 -3.01138 0.00000 0.00000 -0.00058 -0.00058 -3.01196 D57 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D58 -1.76572 0.00000 0.00000 0.00023 0.00023 -1.76549 D59 2.00964 0.00000 0.00000 0.00001 0.00001 2.00965 D60 1.76608 0.00000 0.00000 0.00014 0.00014 1.76622 D61 0.00037 -0.00001 0.00000 0.00032 0.00032 0.00070 D62 -2.50745 0.00000 0.00000 0.00011 0.00011 -2.50735 D63 -2.00982 0.00000 0.00000 0.00025 0.00025 -2.00957 D64 2.50766 0.00000 0.00000 0.00044 0.00044 2.50810 D65 -0.00017 0.00001 0.00000 0.00022 0.00022 0.00006 D66 -1.90982 0.00000 0.00000 -0.00091 -0.00091 -1.91073 D67 2.69593 0.00000 0.00000 -0.00098 -0.00098 2.69494 D68 0.09936 0.00000 0.00000 -0.00103 -0.00103 0.09833 D69 1.90955 0.00000 0.00000 0.00074 0.00074 1.91028 D70 -0.09910 -0.00001 0.00000 0.00069 0.00069 -0.09841 D71 -2.69612 0.00000 0.00000 0.00046 0.00046 -2.69565 D72 -1.77089 0.00000 0.00000 -0.00075 -0.00075 -1.77163 D73 2.49271 0.00000 0.00000 -0.00090 -0.00090 2.49181 D74 0.42085 0.00000 0.00000 -0.00095 -0.00095 0.41990 D75 -0.00106 0.00000 0.00000 0.00140 0.00140 0.00034 D76 2.15877 0.00000 0.00000 0.00155 0.00155 2.16032 D77 -2.09042 0.00000 0.00000 0.00161 0.00161 -2.08881 D78 -2.16134 0.00001 0.00000 0.00173 0.00173 -2.15961 D79 -0.00150 0.00001 0.00000 0.00188 0.00188 0.00038 D80 2.03249 0.00001 0.00000 0.00194 0.00194 2.03443 D81 2.08786 0.00001 0.00000 0.00172 0.00172 2.08958 D82 -2.03549 0.00000 0.00000 0.00187 0.00187 -2.03362 D83 -0.00150 0.00000 0.00000 0.00193 0.00193 0.00043 D84 1.26728 0.00000 0.00000 0.00013 0.00013 1.26742 D85 0.15883 0.00000 0.00000 -0.00132 -0.00132 0.15751 D86 -1.92672 0.00000 0.00000 -0.00141 -0.00141 -1.92812 D87 2.24135 0.00000 0.00000 -0.00128 -0.00128 2.24007 D88 -0.15893 0.00000 0.00000 0.00146 0.00146 -0.15747 D89 1.92662 0.00000 0.00000 0.00148 0.00148 1.92810 D90 -2.24148 0.00000 0.00000 0.00149 0.00149 -2.23999 D91 0.48212 0.00000 0.00000 0.00073 0.00073 0.48285 D92 -1.57662 0.00000 0.00000 0.00067 0.00067 -1.57596 D93 2.59437 0.00000 0.00000 0.00059 0.00059 2.59496 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003272 0.001800 NO RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-6.961051D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114405 0.737641 -0.630522 2 6 0 1.162042 1.370969 0.153458 3 6 0 1.187885 -1.357190 0.089055 4 6 0 2.127592 -0.669655 -0.663835 5 1 0 2.678545 1.301146 -1.371197 6 1 0 2.701887 -1.186816 -1.430079 7 6 0 -0.741772 0.710602 -0.986088 8 1 0 -0.464117 1.382235 -1.781295 9 6 0 -0.729242 -0.678153 -1.019274 10 1 0 -0.439355 -1.306127 -1.845167 11 1 0 1.096119 -2.435708 -0.031157 12 1 0 1.050136 2.452079 0.084503 13 6 0 0.729000 -0.807456 1.424256 14 1 0 -0.251464 -1.227127 1.674838 15 1 0 1.417769 -1.182199 2.194142 16 6 0 0.714493 0.750223 1.461129 17 1 0 -0.273417 1.139203 1.731227 18 1 0 1.396832 1.100903 2.247884 19 8 0 -1.811903 -1.158930 -0.286657 20 8 0 -1.832675 1.136186 -0.231680 21 6 0 -2.433760 -0.030760 0.321336 22 1 0 -2.272155 -0.055371 1.407769 23 1 0 -3.509297 -0.035237 0.100364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386623 0.000000 3 C 2.400947 2.729041 0.000000 4 C 1.407752 2.400917 1.386578 0.000000 5 H 1.088298 2.151563 3.379520 2.165172 0.000000 6 H 2.165170 3.379493 2.151511 1.088301 2.488768 7 C 2.878351 2.314986 3.025768 3.200345 3.492223 8 H 2.896300 2.527407 3.705640 3.489402 3.170343 9 C 3.200301 3.025088 2.316217 2.878874 3.956575 10 H 3.489131 3.704837 2.528187 2.896525 4.091921 11 H 3.386190 3.811720 1.089069 2.140831 4.273623 12 H 2.140848 1.089072 3.811762 3.386170 2.468891 13 C 2.920408 2.558904 1.515105 2.516977 4.007678 14 H 3.843479 3.326064 2.145541 3.382318 4.924982 15 H 3.485657 3.278483 2.124819 2.989077 4.524179 16 C 2.516925 1.515133 2.558882 2.920338 3.490427 17 H 3.382426 2.145604 3.326276 3.843584 4.285480 18 H 2.988660 2.124778 3.278174 3.485254 3.844558 19 O 4.373913 3.929178 3.029718 3.987640 5.233767 20 O 3.987148 3.028496 3.929832 4.373961 4.655837 21 C 4.709806 3.863006 3.863895 4.710062 5.547459 22 H 4.901571 3.924468 3.924998 4.901700 5.837141 23 H 5.723421 4.878693 4.879673 5.723723 6.499292 6 7 8 9 10 6 H 0.000000 7 C 3.956781 0.000000 8 H 4.092305 1.077283 0.000000 9 C 3.492871 1.389208 2.212728 0.000000 10 H 3.170794 2.212842 2.689235 1.077258 0.000000 11 H 2.468846 3.766829 4.480402 2.719801 2.631400 12 H 4.273617 2.718427 2.630348 3.766015 4.479545 13 C 3.490476 3.205843 4.061260 2.848514 3.507542 14 H 4.285372 3.328021 4.335764 2.790678 3.525901 15 H 3.844990 4.284877 5.091356 3.897404 4.447503 16 C 4.007610 2.848008 3.507403 3.205781 4.060977 17 H 4.925105 2.790494 3.526080 3.328035 4.335639 18 H 4.523741 3.896734 4.447084 4.284805 5.091015 19 O 4.656446 2.264847 3.241603 1.392849 2.081948 20 O 5.234000 1.392955 2.082018 2.264883 3.241847 21 C 5.547863 2.263138 3.208910 2.263124 3.209041 22 H 5.837349 2.942675 3.937745 2.942613 3.937656 23 H 6.499784 3.065264 3.850063 3.065229 3.850298 11 12 13 14 15 11 H 0.000000 12 H 4.889371 0.000000 13 C 2.214544 3.538734 0.000000 14 H 2.487381 4.214248 1.095548 0.000000 15 H 2.574237 4.218259 1.098890 1.748723 0.000000 16 C 3.538744 2.214513 1.558184 2.211031 2.183154 17 H 4.214453 2.487395 2.211008 2.367104 2.909177 18 H 4.218065 2.574119 2.183163 2.909465 2.283831 19 O 3.186225 4.622598 3.083333 2.507406 4.072552 20 O 4.623469 3.184674 3.616912 3.423491 4.671713 21 C 4.285799 4.284637 3.438422 2.832963 4.434804 22 H 4.368270 4.367603 3.094000 2.351070 3.937469 23 H 5.195134 5.193787 4.506903 3.809600 5.474980 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098884 1.748752 0.000000 19 O 3.616946 3.423479 4.671908 0.000000 20 O 3.082635 2.506850 4.071756 2.295868 0.000000 21 C 3.438104 2.832612 4.434601 1.424475 1.424391 22 H 3.093848 2.350869 3.937541 2.073826 2.073823 23 H 4.506554 3.809192 5.474738 2.072105 2.072087 21 22 23 21 C 0.000000 22 H 1.098663 0.000000 23 H 1.098011 1.800065 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 2.109518 0.704364 -0.726441 2 6 0 1.193492 1.364511 0.078435 3 6 0 1.194633 -1.364529 0.078052 4 6 0 2.109960 -0.703387 -0.726724 5 1 0 2.649039 1.245201 -1.501557 6 1 0 2.649849 -1.243567 -1.502046 7 6 0 -0.758436 0.694825 -0.970687 8 1 0 -0.506412 1.345066 -1.791789 9 6 0 -0.758495 -0.694383 -0.971259 10 1 0 -0.506006 -1.344168 -1.792547 11 1 0 1.089504 -2.444697 -0.012815 12 1 0 1.087787 2.444674 -0.011866 13 6 0 0.792418 -0.779474 1.416513 14 1 0 -0.180957 -1.184260 1.714696 15 1 0 1.507489 -1.142256 2.167926 16 6 0 0.792018 0.778709 1.416823 17 1 0 -0.181465 1.182844 1.715537 18 1 0 1.507217 1.141575 2.168066 19 8 0 -1.815768 -1.148015 -0.186136 20 8 0 -1.815730 1.147853 -0.185056 21 6 0 -2.404359 -0.000304 0.418388 22 1 0 -2.200900 -0.000865 1.498047 23 1 0 -3.487665 -0.000238 0.239289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101472 1.0127426 0.9486614 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 650.5347376202 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Opt TS B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000021 -0.000005 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668976 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004996 0.000004652 -0.000006123 2 6 0.000005394 0.000002043 0.000011076 3 6 -0.000008025 -0.000000183 -0.000003063 4 6 0.000000159 -0.000001694 0.000001407 5 1 0.000000316 -0.000000007 0.000000253 6 1 -0.000000065 0.000000006 0.000000324 7 6 0.000004801 0.000015880 -0.000003826 8 1 -0.000002456 -0.000000851 0.000003666 9 6 -0.000005888 0.000006890 0.000001011 10 1 0.000006594 -0.000000446 -0.000005210 11 1 0.000001083 -0.000000151 0.000000508 12 1 0.000001812 0.000000249 -0.000000096 13 6 -0.000000456 -0.000001064 0.000001486 14 1 -0.000003460 0.000002751 0.000001750 15 1 0.000000808 -0.000001243 -0.000000713 16 6 -0.000000105 -0.000001785 0.000003063 17 1 0.000003267 -0.000000251 -0.000000266 18 1 -0.000000705 -0.000000421 0.000000527 19 8 -0.000010724 -0.000005323 0.000017497 20 8 0.000012545 0.000002897 -0.000025448 21 6 -0.000002423 -0.000024624 0.000001911 22 1 0.000002446 0.000002745 -0.000000926 23 1 0.000000080 -0.000000071 0.000001190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025448 RMS 0.000006297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018049 RMS 0.000003057 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03231 0.00113 0.00162 0.00453 0.00582 Eigenvalues --- 0.01020 0.01098 0.01191 0.01209 0.01425 Eigenvalues --- 0.01535 0.01700 0.01969 0.02025 0.02301 Eigenvalues --- 0.02762 0.03079 0.03392 0.03689 0.03986 Eigenvalues --- 0.04067 0.04933 0.05474 0.05650 0.05845 Eigenvalues --- 0.06180 0.06307 0.06658 0.07174 0.07349 Eigenvalues --- 0.07589 0.08728 0.09293 0.09494 0.11632 Eigenvalues --- 0.11773 0.12142 0.14165 0.16666 0.16994 Eigenvalues --- 0.19425 0.22674 0.24860 0.25079 0.26623 Eigenvalues --- 0.27925 0.28487 0.29238 0.30020 0.30572 Eigenvalues --- 0.31410 0.31693 0.32933 0.34262 0.34397 Eigenvalues --- 0.34943 0.35095 0.35768 0.36150 0.36243 Eigenvalues --- 0.42297 0.45397 0.46602 Eigenvectors required to have negative eigenvalues: R4 R9 D64 D62 D67 1 -0.51041 -0.48820 -0.22409 0.22274 -0.19079 D71 D58 D60 R5 R10 1 0.18853 -0.18030 0.17534 -0.16859 -0.15739 RFO step: Lambda0=5.091846042D-11 Lambda=-2.76071698D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014870 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62034 0.00000 0.00000 -0.00002 -0.00002 2.62031 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37469 0.00000 0.00000 0.00060 0.00060 4.37529 R5 4.77611 0.00000 0.00000 0.00037 0.00037 4.77648 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R7 2.86319 0.00000 0.00000 -0.00002 -0.00002 2.86317 R8 2.62025 0.00000 0.00000 0.00003 0.00003 2.62028 R9 4.37702 0.00000 0.00000 -0.00061 -0.00061 4.37641 R10 4.77758 0.00000 0.00000 -0.00042 -0.00042 4.77717 R11 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R12 2.86313 0.00000 0.00000 0.00002 0.00002 2.86315 R13 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R14 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R15 2.62522 0.00001 0.00000 0.00002 0.00002 2.62524 R16 2.63230 -0.00002 0.00000 -0.00008 -0.00008 2.63222 R17 2.03572 0.00001 0.00000 0.00002 0.00002 2.03574 R18 2.63210 0.00002 0.00000 0.00008 0.00008 2.63218 R19 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R20 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R21 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R22 4.44288 0.00000 0.00000 -0.00029 -0.00029 4.44259 R23 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R24 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R25 2.69187 -0.00001 0.00000 -0.00007 -0.00007 2.69179 R26 2.69171 0.00002 0.00000 0.00010 0.00010 2.69181 R27 2.07617 0.00000 0.00000 0.00000 0.00000 2.07617 R28 2.07494 0.00000 0.00000 -0.00001 -0.00001 2.07493 A1 2.06736 0.00000 0.00000 0.00003 0.00003 2.06739 A2 2.09940 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A4 1.72767 0.00000 0.00000 -0.00021 -0.00021 1.72746 A5 1.58193 0.00000 0.00000 -0.00021 -0.00021 1.58172 A6 2.08080 0.00000 0.00000 0.00001 0.00001 2.08080 A7 2.09870 0.00000 0.00000 0.00006 0.00006 2.09876 A8 1.73909 0.00000 0.00000 0.00007 0.00007 1.73917 A9 1.63590 0.00000 0.00000 -0.00007 -0.00007 1.63582 A10 1.45151 0.00000 0.00000 0.00012 0.00012 1.45162 A11 2.06288 0.00000 0.00000 -0.00011 -0.00011 2.06277 A12 2.01639 0.00000 0.00000 0.00003 0.00003 2.01642 A13 1.72719 0.00000 0.00000 0.00009 0.00009 1.72728 A14 1.58157 0.00000 0.00000 0.00007 0.00007 1.58164 A15 2.08084 0.00000 0.00000 -0.00002 -0.00002 2.08082 A16 2.09886 0.00000 0.00000 -0.00007 -0.00007 2.09879 A17 1.73936 0.00000 0.00000 -0.00005 -0.00005 1.73931 A18 1.63547 0.00000 0.00000 0.00020 0.00020 1.63568 A19 1.45184 0.00000 0.00000 -0.00008 -0.00008 1.45176 A20 2.06230 0.00000 0.00000 0.00025 0.00025 2.06254 A21 2.01648 0.00000 0.00000 -0.00002 -0.00002 2.01646 A22 2.06746 0.00000 0.00000 -0.00003 -0.00003 2.06742 A23 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A24 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A25 1.86451 0.00000 0.00000 -0.00008 -0.00008 1.86443 A26 1.86535 0.00000 0.00000 0.00008 0.00008 1.86543 A27 2.21842 0.00000 0.00000 0.00005 0.00005 2.21846 A28 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A29 1.90226 0.00000 0.00000 0.00000 0.00000 1.90227 A30 1.86409 0.00000 0.00000 0.00008 0.00008 1.86417 A31 1.86553 0.00000 0.00000 0.00001 0.00001 1.86555 A32 2.21867 0.00000 0.00000 -0.00008 -0.00008 2.21859 A33 1.90232 0.00001 0.00000 -0.00001 -0.00001 1.90231 A34 1.99457 0.00000 0.00000 -0.00001 -0.00001 1.99456 A35 1.91095 0.00000 0.00000 0.00005 0.00005 1.91100 A36 1.87952 0.00000 0.00000 -0.00005 -0.00005 1.87947 A37 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A38 1.84425 0.00000 0.00000 0.00001 0.00001 1.84427 A39 1.94895 0.00000 0.00000 -0.00002 -0.00002 1.94893 A40 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A41 2.15591 0.00000 0.00000 -0.00027 -0.00027 2.15564 A42 1.96751 0.00000 0.00000 0.00000 0.00000 1.96751 A43 1.91100 0.00000 0.00000 -0.00002 -0.00002 1.91098 A44 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A45 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A46 1.90729 0.00000 0.00000 0.00000 0.00000 1.90729 A47 1.84430 0.00000 0.00000 -0.00002 -0.00002 1.84428 A48 1.86550 -0.00001 0.00000 -0.00003 -0.00003 1.86547 A49 1.86550 0.00001 0.00000 -0.00002 -0.00002 1.86547 A50 1.87435 0.00000 0.00000 -0.00001 -0.00001 1.87434 A51 1.91783 0.00000 0.00000 0.00005 0.00005 1.91788 A52 1.91611 0.00000 0.00000 0.00004 0.00004 1.91615 A53 1.91793 0.00000 0.00000 -0.00004 -0.00004 1.91789 A54 1.91619 0.00000 0.00000 -0.00004 -0.00004 1.91615 A55 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A56 1.82339 0.00000 0.00000 0.00025 0.00025 1.82364 D1 -1.13887 0.00000 0.00000 0.00001 0.00001 -1.13886 D2 -1.55608 0.00000 0.00000 0.00007 0.00007 -1.55601 D3 -2.99637 0.00000 0.00000 0.00006 0.00006 -2.99631 D4 0.60121 0.00000 0.00000 -0.00019 -0.00019 0.60102 D5 1.75974 0.00000 0.00000 0.00010 0.00010 1.75984 D6 1.34253 0.00000 0.00000 0.00016 0.00016 1.34269 D7 -0.09776 0.00000 0.00000 0.00014 0.00014 -0.09761 D8 -2.78336 0.00000 0.00000 -0.00010 -0.00010 -2.78346 D9 -0.00026 0.00000 0.00000 0.00014 0.00014 -0.00011 D10 2.89991 0.00000 0.00000 0.00005 0.00005 2.89996 D11 -2.90014 0.00000 0.00000 0.00006 0.00006 -2.90008 D12 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D13 0.98648 0.00000 0.00000 0.00009 0.00009 0.98657 D14 3.02074 0.00000 0.00000 0.00010 0.00010 3.02083 D15 3.11376 0.00000 0.00000 0.00006 0.00006 3.11382 D16 -1.13517 0.00000 0.00000 0.00006 0.00006 -1.13510 D17 -1.13279 0.00000 0.00000 0.00008 0.00008 -1.13270 D18 0.90147 0.00000 0.00000 0.00009 0.00009 0.90156 D19 -0.56954 0.00000 0.00000 0.00030 0.00030 -0.56924 D20 -2.75035 0.00000 0.00000 0.00029 0.00029 -2.75006 D21 1.53563 0.00000 0.00000 0.00031 0.00031 1.53595 D22 1.22230 0.00000 0.00000 0.00002 0.00002 1.22232 D23 -0.95851 0.00000 0.00000 0.00001 0.00001 -0.95849 D24 -2.95571 0.00000 0.00000 0.00003 0.00003 -2.95567 D25 1.33460 0.00000 0.00000 -0.00004 -0.00004 1.33456 D26 -0.84621 0.00000 0.00000 -0.00004 -0.00004 -0.84625 D27 -2.84341 0.00000 0.00000 -0.00002 -0.00002 -2.84343 D28 3.01200 0.00000 0.00000 0.00007 0.00007 3.01207 D29 0.83119 0.00000 0.00000 0.00006 0.00006 0.83126 D30 -1.16601 0.00000 0.00000 0.00008 0.00008 -1.16592 D31 1.13866 0.00000 0.00000 0.00009 0.00009 1.13875 D32 -1.76025 0.00000 0.00000 0.00019 0.00019 -1.76006 D33 1.55573 0.00000 0.00000 0.00014 0.00014 1.55586 D34 -1.34318 0.00000 0.00000 0.00023 0.00023 -1.34295 D35 2.99618 0.00000 0.00000 0.00009 0.00009 2.99627 D36 0.09728 0.00000 0.00000 0.00018 0.00018 0.09746 D37 -0.60066 0.00000 0.00000 -0.00019 -0.00019 -0.60085 D38 2.78362 0.00000 0.00000 -0.00009 -0.00009 2.78353 D39 -0.98647 0.00000 0.00000 0.00004 0.00004 -0.98643 D40 -3.02069 0.00000 0.00000 0.00001 0.00001 -3.02068 D41 -3.11373 0.00000 0.00000 0.00005 0.00005 -3.11369 D42 1.13524 0.00000 0.00000 0.00001 0.00001 1.13525 D43 1.13278 0.00000 0.00000 0.00003 0.00003 1.13281 D44 -0.90144 0.00000 0.00000 0.00000 0.00000 -0.90144 D45 2.74970 0.00000 0.00000 0.00031 0.00031 2.75001 D46 -1.53632 0.00000 0.00000 0.00032 0.00032 -1.53600 D47 0.56889 0.00000 0.00000 0.00030 0.00030 0.56919 D48 0.95866 0.00000 0.00000 0.00009 0.00009 0.95874 D49 2.95582 0.00000 0.00000 0.00010 0.00010 2.95592 D50 -1.22216 0.00000 0.00000 0.00008 0.00008 -1.22208 D51 0.84641 0.00000 0.00000 0.00007 0.00007 0.84648 D52 2.84357 0.00000 0.00000 0.00008 0.00008 2.84365 D53 -1.33441 0.00000 0.00000 0.00005 0.00005 -1.33435 D54 -0.83114 0.00000 0.00000 0.00004 0.00004 -0.83110 D55 1.16602 0.00000 0.00000 0.00006 0.00006 1.16607 D56 -3.01196 0.00000 0.00000 0.00003 0.00003 -3.01193 D57 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D58 -1.76549 0.00000 0.00000 -0.00021 -0.00021 -1.76570 D59 2.00965 0.00000 0.00000 -0.00004 -0.00004 2.00961 D60 1.76622 0.00000 0.00000 -0.00025 -0.00025 1.76596 D61 0.00070 0.00000 0.00000 -0.00037 -0.00037 0.00033 D62 -2.50735 0.00000 0.00000 -0.00020 -0.00020 -2.50755 D63 -2.00957 0.00000 0.00000 -0.00014 -0.00014 -2.00971 D64 2.50810 0.00000 0.00000 -0.00026 -0.00026 2.50784 D65 0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D66 -1.91073 0.00001 0.00000 0.00035 0.00035 -1.91038 D67 2.69494 0.00000 0.00000 0.00041 0.00041 2.69536 D68 0.09833 0.00000 0.00000 0.00030 0.00030 0.09863 D69 1.91028 0.00000 0.00000 -0.00007 -0.00007 1.91021 D70 -0.09841 0.00000 0.00000 -0.00016 -0.00016 -0.09857 D71 -2.69565 0.00000 0.00000 0.00001 0.00001 -2.69565 D72 -1.77163 0.00000 0.00000 0.00030 0.00030 -1.77133 D73 2.49181 0.00000 0.00000 0.00033 0.00033 2.49214 D74 0.41990 0.00000 0.00000 0.00032 0.00032 0.42022 D75 0.00034 0.00000 0.00000 -0.00033 -0.00033 0.00000 D76 2.16032 0.00000 0.00000 -0.00035 -0.00035 2.15998 D77 -2.08881 0.00000 0.00000 -0.00037 -0.00037 -2.08918 D78 -2.15961 0.00000 0.00000 -0.00038 -0.00038 -2.15999 D79 0.00038 0.00000 0.00000 -0.00040 -0.00040 -0.00002 D80 2.03443 0.00000 0.00000 -0.00042 -0.00042 2.03401 D81 2.08958 0.00000 0.00000 -0.00039 -0.00039 2.08919 D82 -2.03362 0.00000 0.00000 -0.00041 -0.00041 -2.03403 D83 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D84 1.26742 0.00000 0.00000 0.00010 0.00010 1.26751 D85 0.15751 0.00000 0.00000 0.00034 0.00034 0.15785 D86 -1.92812 0.00000 0.00000 0.00038 0.00038 -1.92775 D87 2.24007 0.00000 0.00000 0.00032 0.00032 2.24039 D88 -0.15747 0.00000 0.00000 -0.00040 -0.00040 -0.15787 D89 1.92810 0.00000 0.00000 -0.00038 -0.00038 1.92772 D90 -2.23999 0.00000 0.00000 -0.00043 -0.00043 -2.24041 D91 0.48285 0.00000 0.00000 -0.00029 -0.00029 0.48256 D92 -1.57596 0.00000 0.00000 -0.00028 -0.00028 -1.57624 D93 2.59496 0.00000 0.00000 -0.00021 -0.00021 2.59475 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.377817D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.315 -DE/DX = 0.0 ! ! R5 R(2,8) 2.5274 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3162 -DE/DX = 0.0 ! ! R10 R(3,10) 2.5282 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R16 R(7,20) 1.393 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R18 R(9,19) 1.3928 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R22 R(14,22) 2.3511 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R28 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.451 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2865 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9884 -DE/DX = 0.0 ! ! A5 A(1,2,8) 90.638 -DE/DX = 0.0 ! ! A6 A(1,2,12) 119.2209 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.2466 -DE/DX = 0.0 ! ! A8 A(7,2,12) 99.6426 -DE/DX = 0.0 ! ! A9 A(7,2,16) 93.73 -DE/DX = 0.0 ! ! A10 A(8,2,12) 83.1653 -DE/DX = 0.0 ! ! A11 A(8,2,16) 118.1942 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.5307 -DE/DX = 0.0 ! ! A13 A(4,3,9) 98.9606 -DE/DX = 0.0 ! ! A14 A(4,3,10) 90.6173 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.2234 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.2557 -DE/DX = 0.0 ! ! A17 A(9,3,11) 99.6579 -DE/DX = 0.0 ! ! A18 A(9,3,13) 93.7057 -DE/DX = 0.0 ! ! A19 A(10,3,11) 83.1841 -DE/DX = 0.0 ! ! A20 A(10,3,13) 118.1609 -DE/DX = 0.0 ! ! A21 A(11,3,13) 115.5357 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.4565 -DE/DX = 0.0 ! ! A23 A(1,4,6) 119.7787 -DE/DX = 0.0 ! ! A24 A(3,4,6) 120.2851 -DE/DX = 0.0 ! ! A25 A(2,7,9) 106.8284 -DE/DX = 0.0 ! ! A26 A(2,7,20) 106.8765 -DE/DX = 0.0 ! ! A27 A(8,7,9) 127.1059 -DE/DX = 0.0 ! ! A28 A(8,7,20) 114.2769 -DE/DX = 0.0 ! ! A29 A(9,7,20) 108.9915 -DE/DX = 0.0 ! ! A30 A(3,9,7) 106.8044 -DE/DX = 0.0 ! ! A31 A(3,9,19) 106.8871 -DE/DX = 0.0 ! ! A32 A(7,9,10) 127.1202 -DE/DX = 0.0 ! ! A33 A(7,9,19) 108.9951 -DE/DX = 0.0 ! ! A34 A(10,9,19) 114.2806 -DE/DX = 0.0 ! ! A35 A(3,13,14) 109.4895 -DE/DX = 0.0 ! ! A36 A(3,13,15) 107.6886 -DE/DX = 0.0 ! ! A37 A(3,13,16) 112.7302 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.668 -DE/DX = 0.0 ! ! A39 A(14,13,16) 111.6663 -DE/DX = 0.0 ! ! A40 A(15,13,16) 109.2788 -DE/DX = 0.0 ! ! A41 A(13,14,22) 123.5243 -DE/DX = 0.0 ! ! A42 A(2,16,13) 112.7301 -DE/DX = 0.0 ! ! A43 A(2,16,17) 109.4925 -DE/DX = 0.0 ! ! A44 A(2,16,18) 107.6838 -DE/DX = 0.0 ! ! A45 A(13,16,17) 111.6645 -DE/DX = 0.0 ! ! A46 A(13,16,18) 109.2798 -DE/DX = 0.0 ! ! A47 A(17,16,18) 105.6709 -DE/DX = 0.0 ! ! A48 A(9,19,21) 106.8853 -DE/DX = 0.0 ! ! A49 A(7,20,21) 106.8851 -DE/DX = 0.0 ! ! A50 A(19,21,20) 107.3923 -DE/DX = 0.0 ! ! A51 A(19,21,22) 109.8837 -DE/DX = 0.0 ! ! A52 A(19,21,23) 109.785 -DE/DX = 0.0 ! ! A53 A(20,21,22) 109.8894 -DE/DX = 0.0 ! ! A54 A(20,21,23) 109.7894 -DE/DX = 0.0 ! ! A55 A(22,21,23) 110.0596 -DE/DX = 0.0 ! ! A56 A(14,22,21) 104.4726 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2526 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -89.1569 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -171.6793 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 34.4467 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 100.8257 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 76.9214 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) -5.601 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -159.475 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0147 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 166.1527 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -166.1655 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0018 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 56.521 -DE/DX = 0.0 ! ! D14 D(1,2,7,20) 173.0754 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4053 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0403 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -64.9039 -DE/DX = 0.0 ! ! D18 D(16,2,7,20) 51.6505 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -32.6323 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -157.5835 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.9853 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 70.0328 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -54.9184 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -169.3496 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 76.467 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -48.4842 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -162.9154 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 172.5751 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 47.6239 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -66.8073 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 65.2403 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -100.8548 -DE/DX = 0.0 ! ! D33 D(10,3,4,1) 89.1365 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -76.9586 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 171.6687 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) 5.5736 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -34.4153 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 159.4896 -DE/DX = 0.0 ! ! D39 D(4,3,9,7) -56.5207 -DE/DX = 0.0 ! ! D40 D(4,3,9,19) -173.0727 -DE/DX = 0.0 ! ! D41 D(11,3,9,7) -178.4037 -DE/DX = 0.0 ! ! D42 D(11,3,9,19) 65.0443 -DE/DX = 0.0 ! ! D43 D(13,3,9,7) 64.9033 -DE/DX = 0.0 ! ! D44 D(13,3,9,19) -51.6487 -DE/DX = 0.0 ! ! D45 D(4,3,13,14) 157.5465 -DE/DX = 0.0 ! ! D46 D(4,3,13,15) -88.0246 -DE/DX = 0.0 ! ! D47 D(4,3,13,16) 32.595 -DE/DX = 0.0 ! ! D48 D(9,3,13,14) 54.927 -DE/DX = 0.0 ! ! D49 D(9,3,13,15) 169.3559 -DE/DX = 0.0 ! ! D50 D(9,3,13,16) -70.0245 -DE/DX = 0.0 ! ! D51 D(10,3,13,14) 48.4957 -DE/DX = 0.0 ! ! D52 D(10,3,13,15) 162.9246 -DE/DX = 0.0 ! ! D53 D(10,3,13,16) -76.4558 -DE/DX = 0.0 ! ! D54 D(11,3,13,14) -47.6211 -DE/DX = 0.0 ! ! D55 D(11,3,13,15) 66.8078 -DE/DX = 0.0 ! ! D56 D(11,3,13,16) -172.5726 -DE/DX = 0.0 ! ! D57 D(2,7,9,3) 0.0015 -DE/DX = 0.0 ! ! D58 D(2,7,9,10) -101.1552 -DE/DX = 0.0 ! ! D59 D(2,7,9,19) 115.1445 -DE/DX = 0.0 ! ! D60 D(8,7,9,3) 101.1967 -DE/DX = 0.0 ! ! D61 D(8,7,9,10) 0.04 -DE/DX = 0.0 ! ! D62 D(8,7,9,19) -143.6603 -DE/DX = 0.0 ! ! D63 D(20,7,9,3) -115.1398 -DE/DX = 0.0 ! ! D64 D(20,7,9,10) 143.7035 -DE/DX = 0.0 ! ! D65 D(20,7,9,19) 0.0032 -DE/DX = 0.0 ! ! D66 D(2,7,20,21) -109.4766 -DE/DX = 0.0 ! ! D67 D(8,7,20,21) 154.409 -DE/DX = 0.0 ! ! D68 D(9,7,20,21) 5.6336 -DE/DX = 0.0 ! ! D69 D(3,9,19,21) 109.4513 -DE/DX = 0.0 ! ! D70 D(7,9,19,21) -5.6383 -DE/DX = 0.0 ! ! D71 D(10,9,19,21) -154.4496 -DE/DX = 0.0 ! ! D72 D(3,13,14,22) -101.5072 -DE/DX = 0.0 ! ! D73 D(15,13,14,22) 142.7701 -DE/DX = 0.0 ! ! D74 D(16,13,14,22) 24.0584 -DE/DX = 0.0 ! ! D75 D(3,13,16,2) 0.0192 -DE/DX = 0.0 ! ! D76 D(3,13,16,17) 123.7773 -DE/DX = 0.0 ! ! D77 D(3,13,16,18) -119.6802 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) -123.7366 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) 0.0215 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.564 -DE/DX = 0.0 ! ! D81 D(15,13,16,2) 119.724 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.5179 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) 0.0246 -DE/DX = 0.0 ! ! D84 D(13,14,22,21) 72.6175 -DE/DX = 0.0 ! ! D85 D(9,19,21,20) 9.0247 -DE/DX = 0.0 ! ! D86 D(9,19,21,22) -110.4733 -DE/DX = 0.0 ! ! D87 D(9,19,21,23) 128.3468 -DE/DX = 0.0 ! ! D88 D(7,20,21,19) -9.0226 -DE/DX = 0.0 ! ! D89 D(7,20,21,22) 110.4718 -DE/DX = 0.0 ! ! D90 D(7,20,21,23) -128.3419 -DE/DX = 0.0 ! ! D91 D(19,21,22,14) 27.6655 -DE/DX = 0.0 ! ! D92 D(20,21,22,14) -90.2956 -DE/DX = 0.0 ! ! D93 D(23,21,22,14) 148.6804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114405 0.737641 -0.630522 2 6 0 1.162042 1.370969 0.153458 3 6 0 1.187885 -1.357190 0.089055 4 6 0 2.127592 -0.669655 -0.663835 5 1 0 2.678545 1.301146 -1.371197 6 1 0 2.701887 -1.186816 -1.430079 7 6 0 -0.741772 0.710602 -0.986088 8 1 0 -0.464117 1.382235 -1.781295 9 6 0 -0.729242 -0.678153 -1.019274 10 1 0 -0.439355 -1.306127 -1.845167 11 1 0 1.096119 -2.435708 -0.031157 12 1 0 1.050136 2.452079 0.084503 13 6 0 0.729000 -0.807456 1.424256 14 1 0 -0.251464 -1.227127 1.674838 15 1 0 1.417769 -1.182199 2.194142 16 6 0 0.714493 0.750223 1.461129 17 1 0 -0.273417 1.139203 1.731227 18 1 0 1.396832 1.100903 2.247884 19 8 0 -1.811903 -1.158930 -0.286657 20 8 0 -1.832675 1.136186 -0.231680 21 6 0 -2.433760 -0.030760 0.321336 22 1 0 -2.272155 -0.055371 1.407769 23 1 0 -3.509297 -0.035237 0.100364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386623 0.000000 3 C 2.400947 2.729041 0.000000 4 C 1.407752 2.400917 1.386578 0.000000 5 H 1.088298 2.151563 3.379520 2.165172 0.000000 6 H 2.165170 3.379493 2.151511 1.088301 2.488768 7 C 2.878351 2.314986 3.025768 3.200345 3.492223 8 H 2.896300 2.527407 3.705640 3.489402 3.170343 9 C 3.200301 3.025088 2.316217 2.878874 3.956575 10 H 3.489131 3.704837 2.528187 2.896525 4.091921 11 H 3.386190 3.811720 1.089069 2.140831 4.273623 12 H 2.140848 1.089072 3.811762 3.386170 2.468891 13 C 2.920408 2.558904 1.515105 2.516977 4.007678 14 H 3.843479 3.326064 2.145541 3.382318 4.924982 15 H 3.485657 3.278483 2.124819 2.989077 4.524179 16 C 2.516925 1.515133 2.558882 2.920338 3.490427 17 H 3.382426 2.145604 3.326276 3.843584 4.285480 18 H 2.988660 2.124778 3.278174 3.485254 3.844558 19 O 4.373913 3.929178 3.029718 3.987640 5.233767 20 O 3.987148 3.028496 3.929832 4.373961 4.655837 21 C 4.709806 3.863006 3.863895 4.710062 5.547459 22 H 4.901571 3.924468 3.924998 4.901700 5.837141 23 H 5.723421 4.878693 4.879673 5.723723 6.499292 6 7 8 9 10 6 H 0.000000 7 C 3.956781 0.000000 8 H 4.092305 1.077283 0.000000 9 C 3.492871 1.389208 2.212728 0.000000 10 H 3.170794 2.212842 2.689235 1.077258 0.000000 11 H 2.468846 3.766829 4.480402 2.719801 2.631400 12 H 4.273617 2.718427 2.630348 3.766015 4.479545 13 C 3.490476 3.205843 4.061260 2.848514 3.507542 14 H 4.285372 3.328021 4.335764 2.790678 3.525901 15 H 3.844990 4.284877 5.091356 3.897404 4.447503 16 C 4.007610 2.848008 3.507403 3.205781 4.060977 17 H 4.925105 2.790494 3.526080 3.328035 4.335639 18 H 4.523741 3.896734 4.447084 4.284805 5.091015 19 O 4.656446 2.264847 3.241603 1.392849 2.081948 20 O 5.234000 1.392955 2.082018 2.264883 3.241847 21 C 5.547863 2.263138 3.208910 2.263124 3.209041 22 H 5.837349 2.942675 3.937745 2.942613 3.937656 23 H 6.499784 3.065264 3.850063 3.065229 3.850298 11 12 13 14 15 11 H 0.000000 12 H 4.889371 0.000000 13 C 2.214544 3.538734 0.000000 14 H 2.487381 4.214248 1.095548 0.000000 15 H 2.574237 4.218259 1.098890 1.748723 0.000000 16 C 3.538744 2.214513 1.558184 2.211031 2.183154 17 H 4.214453 2.487395 2.211008 2.367104 2.909177 18 H 4.218065 2.574119 2.183163 2.909465 2.283831 19 O 3.186225 4.622598 3.083333 2.507406 4.072552 20 O 4.623469 3.184674 3.616912 3.423491 4.671713 21 C 4.285799 4.284637 3.438422 2.832963 4.434804 22 H 4.368270 4.367603 3.094000 2.351070 3.937469 23 H 5.195134 5.193787 4.506903 3.809600 5.474980 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098884 1.748752 0.000000 19 O 3.616946 3.423479 4.671908 0.000000 20 O 3.082635 2.506850 4.071756 2.295868 0.000000 21 C 3.438104 2.832612 4.434601 1.424475 1.424391 22 H 3.093848 2.350869 3.937541 2.073826 2.073823 23 H 4.506554 3.809192 5.474738 2.072105 2.072087 21 22 23 21 C 0.000000 22 H 1.098663 0.000000 23 H 1.098011 1.800065 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 2.109518 0.704364 -0.726441 2 6 0 1.193492 1.364511 0.078435 3 6 0 1.194633 -1.364529 0.078052 4 6 0 2.109960 -0.703387 -0.726724 5 1 0 2.649039 1.245201 -1.501557 6 1 0 2.649849 -1.243567 -1.502046 7 6 0 -0.758436 0.694825 -0.970687 8 1 0 -0.506412 1.345066 -1.791789 9 6 0 -0.758495 -0.694383 -0.971259 10 1 0 -0.506006 -1.344168 -1.792547 11 1 0 1.089504 -2.444697 -0.012815 12 1 0 1.087787 2.444674 -0.011866 13 6 0 0.792418 -0.779474 1.416513 14 1 0 -0.180957 -1.184260 1.714696 15 1 0 1.507489 -1.142256 2.167926 16 6 0 0.792018 0.778709 1.416823 17 1 0 -0.181465 1.182844 1.715537 18 1 0 1.507217 1.141575 2.168066 19 8 0 -1.815768 -1.148015 -0.186136 20 8 0 -1.815730 1.147853 -0.185056 21 6 0 -2.404359 -0.000304 0.418388 22 1 0 -2.200900 -0.000865 1.498047 23 1 0 -3.487665 -0.000238 0.239289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101472 1.0127426 0.9486614 ********************************************************************** 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 -- -19.17684 -19.17682 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49417 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44107 -0.40557 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12249 0.12317 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17765 0.19269 0.19776 Alpha virt. eigenvalues -- 0.20301 0.22884 0.23613 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43217 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49139 0.50829 0.52318 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61824 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67864 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79577 0.79879 0.81067 0.82848 Alpha virt. eigenvalues -- 0.84207 0.85443 0.86450 0.88061 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91381 0.93718 Alpha virt. eigenvalues -- 0.94029 0.95123 1.00793 1.01439 1.02299 Alpha virt. eigenvalues -- 1.02723 1.09209 1.09920 1.11416 1.14923 Alpha virt. eigenvalues -- 1.15182 1.18942 1.20406 1.25127 1.26442 Alpha virt. eigenvalues -- 1.36731 1.37041 1.39833 1.42717 1.43216 Alpha virt. eigenvalues -- 1.43856 1.47572 1.49206 1.52644 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66106 1.72043 1.72342 1.75848 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86002 1.87776 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95826 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98105 2.00055 2.01939 2.04152 2.08888 Alpha virt. eigenvalues -- 2.12025 2.14082 2.16031 2.23006 2.25486 Alpha virt. eigenvalues -- 2.26202 2.27981 2.29198 2.30958 2.31853 Alpha virt. eigenvalues -- 2.37122 2.40151 2.43441 2.44810 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52233 2.54540 2.59892 2.62741 Alpha virt. eigenvalues -- 2.64517 2.67569 2.69298 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76598 2.80389 2.86686 2.87991 2.94457 Alpha virt. eigenvalues -- 3.10580 3.13120 4.00629 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25199 4.26809 4.36207 4.37017 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64968 4.87453 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17682 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00003 0.00011 -0.00007 -0.00010 0.00006 3 2PX 0.00000 -0.00001 0.00002 0.00007 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00050 -0.00106 0.00019 0.00040 0.00110 7 3PX -0.00021 0.00041 -0.00024 0.00002 -0.00054 8 3PY -0.00026 0.00007 -0.00025 0.00018 -0.00035 9 3PZ 0.00017 -0.00022 0.00019 -0.00007 0.00056 10 4XX 0.00000 0.00001 -0.00001 -0.00006 0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00001 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00000 0.00001 -0.00002 0.00001 14 4XZ 0.00000 0.00002 -0.00002 0.00000 0.00001 15 4YZ 0.00000 -0.00001 0.00000 0.00006 -0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00005 -0.00014 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00051 0.00103 -0.00079 0.00149 -0.00368 22 3PX 0.00009 0.00009 0.00019 -0.00090 0.00076 23 3PY 0.00027 -0.00041 0.00067 -0.00037 0.00137 24 3PZ -0.00016 -0.00017 -0.00037 0.00000 0.00002 25 4XX 0.00000 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00000 -0.00002 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 30 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 0.00002 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00111 -0.00030 -0.00079 0.00147 0.00369 37 3PX 0.00007 0.00011 0.00019 -0.00090 -0.00076 38 3PY 0.00045 -0.00018 -0.00067 0.00036 0.00137 39 3PZ -0.00014 -0.00019 -0.00037 0.00000 -0.00002 40 4XX 0.00003 0.00000 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00001 0.00001 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ -0.00001 0.00001 0.00003 0.00009 0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00008 -0.00004 47 2S 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2PZ 0.00307 0.00159 0.01541 -0.00396 -0.00003 176 3S -0.06228 0.00174 0.02200 -0.00042 0.00031 177 3PX -0.00435 0.00062 0.00669 0.00232 -0.00032 178 3PY -0.00312 0.00457 -0.00009 0.00758 -0.00014 179 3PZ -0.00503 0.00430 0.00680 0.00839 -0.00005 180 4XX -0.00146 -0.00114 0.00042 0.00137 0.00003 181 4YY 0.00617 0.00173 -0.00079 0.00233 -0.00010 182 4ZZ -0.00166 0.00131 0.00021 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00007 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00087 0.00085 0.00103 0.00060 -0.00006 186 22 H 1S -0.00186 0.00063 -0.00064 -0.00614 -0.00001 187 2S -0.00585 0.00421 -0.00313 -0.03000 -0.00022 188 23 H 1S -0.00164 -0.00523 -0.00040 0.00076 0.00010 189 2S -0.00219 -0.02179 -0.00266 0.00433 0.00072 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00072 0.00011 0.00087 173 2PX 0.00181 0.00001 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00074 175 2PZ 0.00188 -0.00009 0.00043 0.00002 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00088 0.00000 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00092 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00024 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42797 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42495 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08852 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04042 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00030 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00485 0.00000 0.09575 187 2S -0.00105 0.01600 0.00406 0.00000 0.05688 188 23 H 1S -0.00189 0.03334 0.09737 0.00000 0.00388 189 2S -0.00112 0.01681 0.05686 0.00000 0.00316 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06205 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00166 0.00000 0.04188 -0.00142 187 2S 0.03017 0.00183 0.00000 0.02579 -0.00569 188 23 H 1S 0.03986 0.04871 0.00000 0.00027 0.00896 189 2S 0.02109 0.04009 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00060 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12137 0.19871 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01186 -0.04734 0.11455 0.16579 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70500 3 2PX 0.64898 4 2PY 0.74794 5 2PZ 0.68315 6 3S 0.50002 7 3PX 0.32190 8 3PY 0.20206 9 3PZ 0.30112 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61240 19 2PY 0.72532 20 2PZ 0.68242 21 3S 0.59625 22 3PX 0.32758 23 3PY 0.24315 24 3PZ 0.25797 25 4XX -0.01514 26 4YY 0.01156 27 4ZZ -0.00536 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70384 33 2PX 0.61234 34 2PY 0.72538 35 2PZ 0.68245 36 3S 0.59613 37 3PX 0.32773 38 3PY 0.24307 39 3PZ 0.25797 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00661 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70502 48 2PX 0.64894 49 2PY 0.74797 50 2PZ 0.68313 51 3S 0.50001 52 3PX 0.32199 53 3PY 0.20200 54 3PZ 0.30111 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35111 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70393 67 2PX 0.59317 68 2PY 0.75712 69 2PZ 0.65426 70 3S 0.49504 71 3PX 0.25391 72 3PY 0.17402 73 3PZ 0.26758 74 4XX -0.00743 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70395 84 2PX 0.59320 85 2PY 0.75706 86 2PZ 0.65431 87 3S 0.49492 88 3PX 0.25389 89 3PY 0.17395 90 3PZ 0.26760 91 4XX -0.00743 92 4YY 0.00526 93 4ZZ -0.00002 94 4XY 0.01112 95 4XZ 0.01090 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30214 99 11 H 1S 0.53358 100 2S 0.34362 101 12 H 1S 0.53359 102 2S 0.34360 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72498 106 2PY 0.68461 107 2PZ 0.69615 108 3S 0.58935 109 3PX 0.33283 110 3PY 0.27011 111 3PZ 0.28728 112 4XX 0.00504 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00717 116 4XZ 0.00968 117 4YZ 0.00761 118 14 H 1S 0.53199 119 2S 0.32147 120 15 H 1S 0.52953 121 2S 0.32410 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72500 125 2PY 0.68459 126 2PZ 0.69614 127 3S 0.58934 128 3PX 0.33284 129 3PY 0.27009 130 3PZ 0.28726 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00968 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32147 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93693 144 2PY 0.96361 145 2PZ 1.01235 146 3S 1.00625 147 3PX 0.52118 148 3PY 0.55965 149 3PZ 0.56878 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89931 158 2PX 0.93696 159 2PY 0.96350 160 2PZ 1.01245 161 3S 1.00626 162 3PX 0.52120 163 3PY 0.55955 164 3PZ 0.56887 165 4XX 0.00128 166 4YY -0.00121 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72993 174 2PY 0.53058 175 2PZ 0.72501 176 3S 0.45532 177 3PX 0.24755 178 3PY 0.09848 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01770 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54160 187 2S 0.31781 188 23 H 1S 0.54013 189 2S 0.30936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906380 0.553349 -0.043959 0.509923 0.367134 -0.051756 2 C 0.553349 4.999354 -0.022709 -0.043934 -0.052129 0.006077 3 C -0.043959 -0.022709 4.999183 0.553508 0.006077 -0.052125 4 C 0.509923 -0.043934 0.553508 4.906066 -0.051746 0.367126 5 H 0.367134 -0.052129 0.006077 -0.051746 0.624221 -0.007408 6 H -0.051756 0.006077 -0.052125 0.367126 -0.007408 0.624223 7 C -0.016948 0.109715 -0.006317 -0.022818 0.000631 -0.000074 8 H -0.004217 -0.018657 0.001041 0.002104 0.000298 0.000020 9 C -0.022850 -0.006331 0.109599 -0.016840 -0.000075 0.000632 10 H 0.002108 0.001040 -0.018600 -0.004208 0.000020 0.000297 11 H 0.007379 0.000137 0.361914 -0.042416 -0.000145 -0.007995 12 H -0.042418 0.361910 0.000137 0.007380 -0.007994 -0.000145 13 C -0.031230 -0.033023 0.374492 -0.023525 -0.000155 0.005698 14 H 0.001074 0.001386 -0.033816 0.003491 0.000017 -0.000199 15 H 0.001686 0.002386 -0.039437 -0.005860 -0.000001 -0.000050 16 C -0.023511 0.374464 -0.033027 -0.031231 0.005698 -0.000156 17 H 0.003494 -0.033816 0.001390 0.001073 -0.000199 0.000017 18 H -0.005866 -0.039432 0.002381 0.001689 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010788 0.000578 0.000001 -0.000014 20 O 0.000582 -0.010808 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H -0.000062 0.000714 0.000712 -0.000061 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016948 -0.004217 -0.022850 0.002108 0.007379 -0.042418 2 C 0.109715 -0.018657 -0.006331 0.001040 0.000137 0.361910 3 C -0.006317 0.001041 0.109599 -0.018600 0.361914 0.000137 4 C -0.022818 0.002104 -0.016840 -0.004208 -0.042416 0.007380 5 H 0.000631 0.000298 -0.000075 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000632 0.000297 -0.007995 -0.000145 7 C 4.923827 0.381030 0.490232 -0.042181 0.001097 -0.008916 8 H 0.381030 0.540737 -0.042179 -0.000191 -0.000033 -0.000383 9 C 0.490232 -0.042179 4.923626 0.381020 -0.008891 0.001102 10 H -0.042181 -0.000191 0.381020 0.540679 -0.000377 -0.000034 11 H 0.001097 -0.000033 -0.008891 -0.000377 0.613637 -0.000004 12 H -0.008916 -0.000383 0.001102 -0.000034 -0.000004 0.613638 13 C -0.014412 0.000286 -0.004094 0.000459 -0.051201 0.005215 14 H 0.000552 -0.000050 -0.010517 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002063 -0.000059 -0.000655 -0.000112 16 C -0.004141 0.000463 -0.014435 0.000286 0.005215 -0.051197 17 H -0.010511 0.000523 0.000553 -0.000050 -0.000156 -0.000665 18 H 0.002066 -0.000059 0.000341 0.000003 -0.000112 -0.000657 19 O -0.039179 0.002500 0.230675 -0.036734 0.000523 -0.000011 20 O 0.230595 -0.036734 -0.039160 0.002501 -0.000011 0.000525 21 C -0.058173 0.005648 -0.058176 0.005650 -0.000038 -0.000038 22 H 0.004888 -0.000394 0.004886 -0.000393 0.000009 0.000009 23 H 0.003981 0.000082 0.003982 0.000082 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031230 0.001074 0.001686 -0.023511 0.003494 -0.005866 2 C -0.033023 0.001386 0.002386 0.374464 -0.033816 -0.039432 3 C 0.374492 -0.033816 -0.039437 -0.033027 0.001390 0.002381 4 C -0.023525 0.003491 -0.005860 -0.031231 0.001073 0.001689 5 H -0.000155 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014412 0.000552 0.000341 -0.004141 -0.010511 0.002066 8 H 0.000286 -0.000050 0.000003 0.000463 0.000523 -0.000059 9 C -0.004094 -0.010517 0.002063 -0.014435 0.000553 0.000341 10 H 0.000459 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051201 -0.000666 -0.000655 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051197 -0.000665 -0.000657 13 C 5.060561 0.352744 0.375825 0.333676 -0.027673 -0.034055 14 H 0.352744 0.605945 -0.042576 -0.027666 -0.012408 0.004405 15 H 0.375825 -0.042576 0.602110 -0.034066 0.004404 -0.012448 16 C 0.333676 -0.027666 -0.034066 5.060612 0.352745 0.375819 17 H -0.027673 -0.012408 0.004404 0.352745 0.605909 -0.042561 18 H -0.034055 0.004405 -0.012448 0.375819 -0.042561 0.602085 19 O -0.004502 0.013087 0.000029 0.000322 0.000123 -0.000028 20 O 0.000319 0.000124 -0.000028 -0.004511 0.013094 0.000029 21 C -0.000445 -0.000292 -0.000014 -0.000444 -0.000293 -0.000014 22 H 0.000525 -0.001804 0.000088 0.000523 -0.001803 0.000088 23 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000474 0.000582 -0.000126 -0.000062 0.000006 2 C -0.000389 -0.010808 0.000261 0.000714 -0.000074 3 C -0.010788 -0.000388 0.000261 0.000712 -0.000074 4 C 0.000578 0.000474 -0.000126 -0.000061 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039179 0.230595 -0.058173 0.004888 0.003981 8 H 0.002500 -0.036734 0.005648 -0.000394 0.000082 9 C 0.230675 -0.039160 -0.058176 0.004886 0.003982 10 H -0.036734 0.002501 0.005650 -0.000393 0.000082 11 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000525 -0.000038 0.000009 0.000000 13 C -0.004502 0.000319 -0.000445 0.000525 0.000065 14 H 0.013087 0.000124 -0.000292 -0.001804 0.000259 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000322 -0.004511 -0.000444 0.000523 0.000065 17 H 0.000123 0.013094 -0.000293 -0.001803 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190529 -0.042480 0.255640 -0.050911 -0.035490 20 O -0.042480 8.190623 0.255665 -0.050922 -0.035492 21 C 0.255640 0.255665 4.669029 0.360642 0.366204 22 H -0.050911 -0.050922 0.360642 0.665444 -0.072759 23 H -0.035490 -0.035492 0.366204 -0.072759 0.618394 Mulliken charges: 1 1 C -0.110650 2 C -0.149490 3 C -0.149455 4 C -0.110654 5 H 0.115819 6 H 0.115830 7 C 0.074715 8 H 0.168162 9 C 0.074837 10 H 0.168161 11 H 0.122791 12 H 0.122815 13 C -0.285548 14 H 0.146544 15 H 0.146372 16 C -0.285503 17 H 0.146549 18 H 0.146377 19 O -0.473956 20 O -0.473983 21 C 0.199178 22 H 0.140581 23 H 0.150507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005170 2 C -0.026676 3 C -0.026664 4 C 0.005177 7 C 0.242877 9 C 0.242999 13 C 0.007367 16 C 0.007423 19 O -0.473956 20 O -0.473983 21 C 0.490267 Electronic spatial extent (au): = 1462.8809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2920 Y= 0.0000 Z= -0.2511 Tot= 0.3851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0596 YY= -66.2576 ZZ= -61.0983 XY= -0.0002 XZ= -2.5911 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5877 YY= -1.7858 ZZ= 3.3735 XY= -0.0002 XZ= -2.5911 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3376 YYY= 0.0038 ZZZ= -4.5874 XYY= 4.5850 XXY= -0.0062 XXZ= 2.3182 XZZ= -4.2939 YZZ= -0.0018 YYZ= -4.6301 XYZ= 0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3884 YYYY= -454.0226 ZZZZ= -400.7754 XXXY= 0.0028 XXXZ= -25.2371 YYYX= -0.0072 YYYZ= -0.0029 ZZZX= 1.4183 ZZZY= 0.0104 XXYY= -270.3134 XXZZ= -230.4612 YYZZ= -137.0127 XXYZ= -0.0084 YYXZ= -2.4756 ZZXY= 0.0003 N-N= 6.505347376202D+02 E-N=-2.466038161082D+03 KE= 4.958567419667D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176844 29.026243 2 O -19.176823 29.026259 3 O -10.292301 15.888379 4 O -10.238599 15.880970 5 O -10.238017 15.892085 6 O -10.186434 15.889355 7 O -10.186406 15.885159 8 O -10.180362 15.882765 9 O -10.180185 15.889177 10 O -10.169361 15.876089 11 O -10.168858 15.885786 12 O -1.107168 2.296515 13 O -1.013196 2.785724 14 O -0.829081 1.400535 15 O -0.765913 1.721712 16 O -0.733690 1.473736 17 O -0.728673 1.513934 18 O -0.643759 1.895229 19 O -0.614532 1.756656 20 O -0.603985 1.457094 21 O -0.584672 1.408520 22 O -0.532372 1.336124 23 O -0.511531 1.178810 24 O -0.494174 0.996002 25 O -0.470192 1.352520 26 O -0.446720 1.573877 27 O -0.443545 1.142159 28 O -0.441068 1.574597 29 O -0.405575 1.357415 30 O -0.397901 1.212998 31 O -0.389632 1.719479 32 O -0.384142 1.292114 33 O -0.373277 1.574270 34 O -0.355258 2.367906 35 O -0.348808 1.413515 36 O -0.328577 1.796449 37 O -0.319417 1.470163 38 O -0.317075 1.391321 39 O -0.286258 1.368470 40 O -0.198002 1.279519 41 O -0.185599 1.798744 42 V -0.006980 1.479546 43 V 0.010185 1.673676 44 V 0.083785 0.939961 45 V 0.112321 0.984413 46 V 0.119127 1.770615 47 V 0.122489 1.842416 48 V 0.123167 1.000240 49 V 0.135172 1.073455 50 V 0.144248 1.535413 51 V 0.145260 1.041303 52 V 0.163932 1.653148 53 V 0.171445 1.388557 54 V 0.177652 1.367701 55 V 0.192694 1.270972 56 V 0.197763 2.353012 57 V 0.203008 1.219709 58 V 0.228840 1.314994 59 V 0.236126 1.143531 60 V 0.242715 1.412295 61 V 0.249125 1.439798 62 V 0.304395 1.683468 63 V 0.313631 1.479589 64 V 0.326619 1.752108 65 V 0.370139 2.525829 66 V 0.432166 1.929607 67 V 0.473979 1.814285 68 V 0.477980 1.842634 69 V 0.491390 1.615965 70 V 0.508295 2.036432 71 V 0.523175 2.095461 72 V 0.546530 2.522846 73 V 0.547877 1.755903 74 V 0.548672 2.108091 75 V 0.568901 2.371336 76 V 0.579353 2.171878 77 V 0.607442 2.323781 78 V 0.613353 1.951007 79 V 0.618241 1.942443 80 V 0.636306 2.358895 81 V 0.663090 2.521688 82 V 0.678636 2.532023 83 V 0.712829 2.399491 84 V 0.722927 2.418515 85 V 0.740943 2.512517 86 V 0.751903 2.579604 87 V 0.775357 2.173953 88 V 0.795768 2.393915 89 V 0.798791 2.614859 90 V 0.810674 2.533518 91 V 0.828483 2.500825 92 V 0.842068 2.285441 93 V 0.854434 2.766008 94 V 0.864502 2.706493 95 V 0.880613 2.597261 96 V 0.884467 2.488989 97 V 0.885201 2.710919 98 V 0.887089 2.868308 99 V 0.898050 2.577268 100 V 0.913815 2.700646 101 V 0.937176 2.655892 102 V 0.940288 2.589318 103 V 0.951230 2.715059 104 V 1.007931 2.256198 105 V 1.014390 2.335609 106 V 1.022987 2.836361 107 V 1.027229 2.465653 108 V 1.092093 3.076074 109 V 1.099199 2.653758 110 V 1.114162 2.823661 111 V 1.149234 2.615959 112 V 1.151823 3.000155 113 V 1.189417 2.470993 114 V 1.204064 2.548101 115 V 1.251266 2.394773 116 V 1.264423 2.522650 117 V 1.367311 2.620218 118 V 1.370411 2.851741 119 V 1.398335 2.557689 120 V 1.427168 2.655869 121 V 1.432156 2.569707 122 V 1.438563 2.643297 123 V 1.475724 2.604498 124 V 1.492064 2.727427 125 V 1.526437 2.731791 126 V 1.585293 2.729138 127 V 1.639979 2.848212 128 V 1.661058 2.867730 129 V 1.720428 2.848050 130 V 1.723420 2.955688 131 V 1.758484 2.890146 132 V 1.770905 3.084046 133 V 1.794196 3.089673 134 V 1.860022 3.080373 135 V 1.877765 3.223177 136 V 1.885338 3.369058 137 V 1.908416 3.243788 138 V 1.935613 3.247682 139 V 1.958258 3.419860 140 V 1.976505 3.549635 141 V 1.978370 3.699506 142 V 1.981050 3.551208 143 V 2.000551 3.502774 144 V 2.019388 3.665844 145 V 2.041524 3.521530 146 V 2.088879 3.490933 147 V 2.120251 3.689728 148 V 2.140818 3.517666 149 V 2.160314 3.641018 150 V 2.230061 3.505844 151 V 2.254862 3.549509 152 V 2.262024 3.557687 153 V 2.279806 3.600174 154 V 2.291977 3.679430 155 V 2.309582 3.818234 156 V 2.318534 3.601839 157 V 2.371217 3.779205 158 V 2.401508 3.844972 159 V 2.434407 3.875257 160 V 2.448103 3.771371 161 V 2.451436 3.854194 162 V 2.484071 3.927504 163 V 2.522333 3.909428 164 V 2.545404 4.007206 165 V 2.598924 4.362588 166 V 2.627408 4.427871 167 V 2.645173 4.262194 168 V 2.675691 4.223193 169 V 2.692977 4.304491 170 V 2.694419 4.369075 171 V 2.736161 4.291658 172 V 2.765977 4.303174 173 V 2.803886 4.577505 174 V 2.866857 4.485915 175 V 2.879906 4.651840 176 V 2.944572 4.768132 177 V 3.105803 4.916563 178 V 3.131202 4.838805 179 V 4.006294 10.862713 180 V 4.105776 10.794584 181 V 4.127666 10.147696 182 V 4.251992 10.394827 183 V 4.268094 10.249881 184 V 4.362069 10.479422 185 V 4.370174 10.258888 186 V 4.448557 10.340435 187 V 4.489346 10.367738 188 V 4.649679 10.705373 189 V 4.874531 11.552645 Total kinetic energy from orbitals= 4.958567419667D+02 1|1| IMPERIAL COLLEGE-CHWS-137|FTS|RB3LYP|6-31G(d)|C9H12O2|BT1215|04-M ar-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,2.114404616,0.7376405592,-0.6305218045|C,1.1620422972,1.3709685757 ,0.1534577186|C,1.1878848984,-1.357190239,0.0890551589|C,2.1275922323, -0.669655318,-0.6638351658|H,2.6785445184,1.301146287,-1.3711966743|H, 2.7018873039,-1.1868160203,-1.4300785099|C,-0.741772417,0.7106015471,- 0.9860878193|H,-0.4641167576,1.3822346956,-1.7812948314|C,-0.729242436 3,-0.6781530962,-1.0192738813|H,-0.4393549052,-1.3061271798,-1.8451666 39|H,1.0961193792,-2.4357077294,-0.0311571408|H,1.0501362069,2.4520792 239,0.0845033535|C,0.7290004525,-0.8074564869,1.424255849|H,-0.2514635 419,-1.2271274072,1.6748382246|H,1.4177691646,-1.182198914,2.194141565 9|C,0.7144931905,0.7502231643,1.4611290134|H,-0.2734171425,1.139203283 3,1.7312271718|H,1.3968320663,1.100903191,2.2478836831|O,-1.8119026144 ,-1.1589302069,-0.2866569106|O,-1.8326752376,1.1361856571,-0.231679755 1|C,-2.4337598379,-0.0307599949,0.3213356655|H,-2.2721545249,-0.055371 2124,1.4077689957|H,-3.5092969111,-0.0352373793,0.100363732||Version=E M64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=6.963e-009|RMSF=6.297e-0 06|Dipole=-0.1109588,0.0014032,-0.1031521|Quadrupole=-1.02625,-1.32468 24,2.3509324,0.0510453,-2.0622699,-0.1068453|PG=C01 [X(C9H12O2)]||@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 22 minutes 38.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 19:49:28 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Opt TS B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.114404616,0.7376405592,-0.6305218045 C,0,1.1620422972,1.3709685757,0.1534577186 C,0,1.1878848984,-1.357190239,0.0890551589 C,0,2.1275922323,-0.669655318,-0.6638351658 H,0,2.6785445184,1.301146287,-1.3711966743 H,0,2.7018873039,-1.1868160203,-1.4300785099 C,0,-0.741772417,0.7106015471,-0.9860878193 H,0,-0.4641167576,1.3822346956,-1.7812948314 C,0,-0.7292424363,-0.6781530962,-1.0192738813 H,0,-0.4393549052,-1.3061271798,-1.845166639 H,0,1.0961193792,-2.4357077294,-0.0311571408 H,0,1.0501362069,2.4520792239,0.0845033535 C,0,0.7290004525,-0.8074564869,1.424255849 H,0,-0.2514635419,-1.2271274072,1.6748382246 H,0,1.4177691646,-1.182198914,2.1941415659 C,0,0.7144931905,0.7502231643,1.4611290134 H,0,-0.2734171425,1.1392032833,1.7312271718 H,0,1.3968320663,1.100903191,2.2478836831 O,0,-1.8119026144,-1.1589302069,-0.2866569106 O,0,-1.8326752376,1.1361856571,-0.2316797551 C,0,-2.4337598379,-0.0307599949,0.3213356655 H,0,-2.2721545249,-0.0553712124,1.4077689957 H,0,-3.5092969111,-0.0352373793,0.100363732 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.315 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.5274 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3162 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.5282 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(7,20) 1.393 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.3928 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R22 R(14,22) 2.3511 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.451 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2865 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9884 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 90.638 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 119.2209 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 120.2466 calculate D2E/DX2 analytically ! ! A8 A(7,2,12) 99.6426 calculate D2E/DX2 analytically ! ! A9 A(7,2,16) 93.73 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 83.1653 calculate D2E/DX2 analytically ! ! A11 A(8,2,16) 118.1942 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.5307 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 98.9606 calculate D2E/DX2 analytically ! ! A14 A(4,3,10) 90.6173 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 119.2234 calculate D2E/DX2 analytically ! ! A16 A(4,3,13) 120.2557 calculate D2E/DX2 analytically ! ! A17 A(9,3,11) 99.6579 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 93.7057 calculate D2E/DX2 analytically ! ! A19 A(10,3,11) 83.1841 calculate D2E/DX2 analytically ! ! A20 A(10,3,13) 118.1609 calculate D2E/DX2 analytically ! ! A21 A(11,3,13) 115.5357 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 118.4565 calculate D2E/DX2 analytically ! ! A23 A(1,4,6) 119.7787 calculate D2E/DX2 analytically ! ! A24 A(3,4,6) 120.2851 calculate D2E/DX2 analytically ! ! A25 A(2,7,9) 106.8284 calculate D2E/DX2 analytically ! ! A26 A(2,7,20) 106.8765 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 127.1059 calculate D2E/DX2 analytically ! ! A28 A(8,7,20) 114.2769 calculate D2E/DX2 analytically ! ! A29 A(9,7,20) 108.9915 calculate D2E/DX2 analytically ! ! A30 A(3,9,7) 106.8044 calculate D2E/DX2 analytically ! ! A31 A(3,9,19) 106.8871 calculate D2E/DX2 analytically ! ! A32 A(7,9,10) 127.1202 calculate D2E/DX2 analytically ! ! A33 A(7,9,19) 108.9951 calculate D2E/DX2 analytically ! ! A34 A(10,9,19) 114.2806 calculate D2E/DX2 analytically ! ! A35 A(3,13,14) 109.4895 calculate D2E/DX2 analytically ! ! A36 A(3,13,15) 107.6886 calculate D2E/DX2 analytically ! ! A37 A(3,13,16) 112.7302 calculate D2E/DX2 analytically ! ! A38 A(14,13,15) 105.668 calculate D2E/DX2 analytically ! ! A39 A(14,13,16) 111.6663 calculate D2E/DX2 analytically ! ! A40 A(15,13,16) 109.2788 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 123.5243 calculate D2E/DX2 analytically ! ! A42 A(2,16,13) 112.7301 calculate D2E/DX2 analytically ! ! A43 A(2,16,17) 109.4925 calculate D2E/DX2 analytically ! ! A44 A(2,16,18) 107.6838 calculate D2E/DX2 analytically ! ! A45 A(13,16,17) 111.6645 calculate D2E/DX2 analytically ! ! A46 A(13,16,18) 109.2798 calculate D2E/DX2 analytically ! ! A47 A(17,16,18) 105.6709 calculate D2E/DX2 analytically ! ! A48 A(9,19,21) 106.8853 calculate D2E/DX2 analytically ! ! A49 A(7,20,21) 106.8851 calculate D2E/DX2 analytically ! ! A50 A(19,21,20) 107.3923 calculate D2E/DX2 analytically ! ! A51 A(19,21,22) 109.8837 calculate D2E/DX2 analytically ! ! A52 A(19,21,23) 109.785 calculate D2E/DX2 analytically ! ! A53 A(20,21,22) 109.8894 calculate D2E/DX2 analytically ! ! A54 A(20,21,23) 109.7894 calculate D2E/DX2 analytically ! ! A55 A(22,21,23) 110.0596 calculate D2E/DX2 analytically ! ! A56 A(14,22,21) 104.4726 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2526 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -89.1569 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -171.6793 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 34.4467 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 100.8257 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 76.9214 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) -5.601 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -159.475 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0147 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 166.1527 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -166.1655 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0018 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 56.521 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,20) 173.0754 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4053 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0403 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,9) -64.9039 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,20) 51.6505 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,13) -32.6323 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,17) -157.5835 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,18) 87.9853 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,13) 70.0328 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,17) -54.9184 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,18) -169.3496 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,13) 76.467 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,17) -48.4842 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,18) -162.9154 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,13) 172.5751 calculate D2E/DX2 analytically ! ! D29 D(12,2,16,17) 47.6239 calculate D2E/DX2 analytically ! ! D30 D(12,2,16,18) -66.8073 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 65.2403 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -100.8548 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,1) 89.1365 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -76.9586 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) 171.6687 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,6) 5.5736 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -34.4153 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,6) 159.4896 calculate D2E/DX2 analytically ! ! D39 D(4,3,9,7) -56.5207 calculate D2E/DX2 analytically ! ! D40 D(4,3,9,19) -173.0727 calculate D2E/DX2 analytically ! ! D41 D(11,3,9,7) -178.4037 calculate D2E/DX2 analytically ! ! D42 D(11,3,9,19) 65.0443 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,7) 64.9033 calculate D2E/DX2 analytically ! ! D44 D(13,3,9,19) -51.6487 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,14) 157.5465 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,15) -88.0246 calculate D2E/DX2 analytically ! ! D47 D(4,3,13,16) 32.595 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,14) 54.927 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,15) 169.3559 calculate D2E/DX2 analytically ! ! D50 D(9,3,13,16) -70.0245 calculate D2E/DX2 analytically ! ! D51 D(10,3,13,14) 48.4957 calculate D2E/DX2 analytically ! ! D52 D(10,3,13,15) 162.9246 calculate D2E/DX2 analytically ! ! D53 D(10,3,13,16) -76.4558 calculate D2E/DX2 analytically ! ! D54 D(11,3,13,14) -47.6211 calculate D2E/DX2 analytically ! ! D55 D(11,3,13,15) 66.8078 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,16) -172.5726 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,3) 0.0015 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,10) -101.1552 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,19) 115.1445 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,3) 101.1967 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) 0.04 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,19) -143.6603 calculate D2E/DX2 analytically ! ! D63 D(20,7,9,3) -115.1398 calculate D2E/DX2 analytically ! ! D64 D(20,7,9,10) 143.7035 calculate D2E/DX2 analytically ! ! D65 D(20,7,9,19) 0.0032 calculate D2E/DX2 analytically ! ! D66 D(2,7,20,21) -109.4766 calculate D2E/DX2 analytically ! ! D67 D(8,7,20,21) 154.409 calculate D2E/DX2 analytically ! ! D68 D(9,7,20,21) 5.6336 calculate D2E/DX2 analytically ! ! D69 D(3,9,19,21) 109.4513 calculate D2E/DX2 analytically ! ! D70 D(7,9,19,21) -5.6383 calculate D2E/DX2 analytically ! ! D71 D(10,9,19,21) -154.4496 calculate D2E/DX2 analytically ! ! D72 D(3,13,14,22) -101.5072 calculate D2E/DX2 analytically ! ! D73 D(15,13,14,22) 142.7701 calculate D2E/DX2 analytically ! ! D74 D(16,13,14,22) 24.0584 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,2) 0.0192 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,17) 123.7773 calculate D2E/DX2 analytically ! ! D77 D(3,13,16,18) -119.6802 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,2) -123.7366 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,17) 0.0215 calculate D2E/DX2 analytically ! ! D80 D(14,13,16,18) 116.564 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,2) 119.724 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,17) -116.5179 calculate D2E/DX2 analytically ! ! D83 D(15,13,16,18) 0.0246 calculate D2E/DX2 analytically ! ! D84 D(13,14,22,21) 72.6175 calculate D2E/DX2 analytically ! ! D85 D(9,19,21,20) 9.0247 calculate D2E/DX2 analytically ! ! D86 D(9,19,21,22) -110.4733 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,23) 128.3468 calculate D2E/DX2 analytically ! ! D88 D(7,20,21,19) -9.0226 calculate D2E/DX2 analytically ! ! D89 D(7,20,21,22) 110.4718 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,23) -128.3419 calculate D2E/DX2 analytically ! ! D91 D(19,21,22,14) 27.6655 calculate D2E/DX2 analytically ! ! D92 D(20,21,22,14) -90.2956 calculate D2E/DX2 analytically ! ! D93 D(23,21,22,14) 148.6804 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 2.114405 0.737641 -0.630522 2 6 0 1.162042 1.370969 0.153458 3 6 0 1.187885 -1.357190 0.089055 4 6 0 2.127592 -0.669655 -0.663835 5 1 0 2.678545 1.301146 -1.371197 6 1 0 2.701887 -1.186816 -1.430079 7 6 0 -0.741772 0.710602 -0.986088 8 1 0 -0.464117 1.382235 -1.781295 9 6 0 -0.729242 -0.678153 -1.019274 10 1 0 -0.439355 -1.306127 -1.845167 11 1 0 1.096119 -2.435708 -0.031157 12 1 0 1.050136 2.452079 0.084503 13 6 0 0.729000 -0.807456 1.424256 14 1 0 -0.251464 -1.227127 1.674838 15 1 0 1.417769 -1.182199 2.194142 16 6 0 0.714493 0.750223 1.461129 17 1 0 -0.273417 1.139203 1.731227 18 1 0 1.396832 1.100903 2.247884 19 8 0 -1.811903 -1.158930 -0.286657 20 8 0 -1.832675 1.136186 -0.231680 21 6 0 -2.433760 -0.030760 0.321336 22 1 0 -2.272155 -0.055371 1.407769 23 1 0 -3.509297 -0.035237 0.100364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386623 0.000000 3 C 2.400947 2.729041 0.000000 4 C 1.407752 2.400917 1.386578 0.000000 5 H 1.088298 2.151563 3.379520 2.165172 0.000000 6 H 2.165170 3.379493 2.151511 1.088301 2.488768 7 C 2.878351 2.314986 3.025768 3.200345 3.492223 8 H 2.896300 2.527407 3.705640 3.489402 3.170343 9 C 3.200301 3.025088 2.316217 2.878874 3.956575 10 H 3.489131 3.704837 2.528187 2.896525 4.091921 11 H 3.386190 3.811720 1.089069 2.140831 4.273623 12 H 2.140848 1.089072 3.811762 3.386170 2.468891 13 C 2.920408 2.558904 1.515105 2.516977 4.007678 14 H 3.843479 3.326064 2.145541 3.382318 4.924982 15 H 3.485657 3.278483 2.124819 2.989077 4.524179 16 C 2.516925 1.515133 2.558882 2.920338 3.490427 17 H 3.382426 2.145604 3.326276 3.843584 4.285480 18 H 2.988660 2.124778 3.278174 3.485254 3.844558 19 O 4.373913 3.929178 3.029718 3.987640 5.233767 20 O 3.987148 3.028496 3.929832 4.373961 4.655837 21 C 4.709806 3.863006 3.863895 4.710062 5.547459 22 H 4.901571 3.924468 3.924998 4.901700 5.837141 23 H 5.723421 4.878693 4.879673 5.723723 6.499292 6 7 8 9 10 6 H 0.000000 7 C 3.956781 0.000000 8 H 4.092305 1.077283 0.000000 9 C 3.492871 1.389208 2.212728 0.000000 10 H 3.170794 2.212842 2.689235 1.077258 0.000000 11 H 2.468846 3.766829 4.480402 2.719801 2.631400 12 H 4.273617 2.718427 2.630348 3.766015 4.479545 13 C 3.490476 3.205843 4.061260 2.848514 3.507542 14 H 4.285372 3.328021 4.335764 2.790678 3.525901 15 H 3.844990 4.284877 5.091356 3.897404 4.447503 16 C 4.007610 2.848008 3.507403 3.205781 4.060977 17 H 4.925105 2.790494 3.526080 3.328035 4.335639 18 H 4.523741 3.896734 4.447084 4.284805 5.091015 19 O 4.656446 2.264847 3.241603 1.392849 2.081948 20 O 5.234000 1.392955 2.082018 2.264883 3.241847 21 C 5.547863 2.263138 3.208910 2.263124 3.209041 22 H 5.837349 2.942675 3.937745 2.942613 3.937656 23 H 6.499784 3.065264 3.850063 3.065229 3.850298 11 12 13 14 15 11 H 0.000000 12 H 4.889371 0.000000 13 C 2.214544 3.538734 0.000000 14 H 2.487381 4.214248 1.095548 0.000000 15 H 2.574237 4.218259 1.098890 1.748723 0.000000 16 C 3.538744 2.214513 1.558184 2.211031 2.183154 17 H 4.214453 2.487395 2.211008 2.367104 2.909177 18 H 4.218065 2.574119 2.183163 2.909465 2.283831 19 O 3.186225 4.622598 3.083333 2.507406 4.072552 20 O 4.623469 3.184674 3.616912 3.423491 4.671713 21 C 4.285799 4.284637 3.438422 2.832963 4.434804 22 H 4.368270 4.367603 3.094000 2.351070 3.937469 23 H 5.195134 5.193787 4.506903 3.809600 5.474980 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098884 1.748752 0.000000 19 O 3.616946 3.423479 4.671908 0.000000 20 O 3.082635 2.506850 4.071756 2.295868 0.000000 21 C 3.438104 2.832612 4.434601 1.424475 1.424391 22 H 3.093848 2.350869 3.937541 2.073826 2.073823 23 H 4.506554 3.809192 5.474738 2.072105 2.072087 21 22 23 21 C 0.000000 22 H 1.098663 0.000000 23 H 1.098011 1.800065 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 2.109518 0.704364 -0.726441 2 6 0 1.193492 1.364511 0.078435 3 6 0 1.194633 -1.364529 0.078052 4 6 0 2.109960 -0.703387 -0.726724 5 1 0 2.649039 1.245201 -1.501557 6 1 0 2.649849 -1.243567 -1.502046 7 6 0 -0.758436 0.694825 -0.970687 8 1 0 -0.506412 1.345066 -1.791789 9 6 0 -0.758495 -0.694383 -0.971259 10 1 0 -0.506006 -1.344168 -1.792547 11 1 0 1.089504 -2.444697 -0.012815 12 1 0 1.087787 2.444674 -0.011866 13 6 0 0.792418 -0.779474 1.416513 14 1 0 -0.180957 -1.184260 1.714696 15 1 0 1.507489 -1.142256 2.167926 16 6 0 0.792018 0.778709 1.416823 17 1 0 -0.181465 1.182844 1.715537 18 1 0 1.507217 1.141575 2.168066 19 8 0 -1.815768 -1.148015 -0.186136 20 8 0 -1.815730 1.147853 -0.185056 21 6 0 -2.404359 -0.000304 0.418388 22 1 0 -2.200900 -0.000865 1.498047 23 1 0 -3.487665 -0.000238 0.239289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101472 1.0127426 0.9486614 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986411381933 1.331055890951 -1.372774418001 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 3.986411381933 1.331055890951 -1.372774418001 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 3.986411381933 1.331055890951 -1.372774418001 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986411381933 1.331055890951 -1.372774418001 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.255373439043 2.578552988169 0.148220161040 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.255373439043 2.578552988169 0.148220161040 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.255373439043 2.578552988169 0.148220161040 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.255373439043 2.578552988169 0.148220161040 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.257529698144 -2.578587045017 0.147497728402 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 2.257529698144 -2.578587045017 0.147497728402 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 2.257529698144 -2.578587045017 0.147497728402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.257529698144 -2.578587045017 0.147497728402 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.987246806391 -1.329209456036 -1.373310100726 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 3.987246806391 -1.329209456036 -1.373310100726 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 3.987246806391 -1.329209456036 -1.373310100726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.987246806391 -1.329209456036 -1.373310100726 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.005958108203 2.353088684372 -2.837531519806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.005958108203 2.353088684372 -2.837531519806 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.007489561620 -2.350001754352 -2.838456180451 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.007489561620 -2.350001754352 -2.838456180451 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433235660244 1.313028547299 -1.834332629839 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.433235660244 1.313028547299 -1.834332629839 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.433235660244 1.313028547299 -1.834332629839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433235660244 1.313028547299 -1.834332629839 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956979249840 2.541806185088 -3.385990328357 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.956979249840 2.541806185088 -3.385990328357 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433347800126 -1.312193145886 -1.835414184214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -1.433347800126 -1.312193145886 -1.835414184214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -1.433347800126 -1.312193145886 -1.835414184214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433347800126 -1.312193145886 -1.835414184214 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956213319175 -2.540110314639 -3.387422428966 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.956213319175 -2.540110314639 -3.387422428966 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.058864304346 -4.619808752041 -0.024216070722 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 2.058864304346 -4.619808752041 -0.024216070722 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.055619234118 4.619763492420 -0.022422981169 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 2.055619234118 4.619763492420 -0.022422981169 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497453535660 -1.472993047107 2.676821577210 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.497453535660 -1.472993047107 2.676821577210 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.497453535660 -1.472993047107 2.676821577210 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497453535660 -1.472993047107 2.676821577210 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.341959770878 -2.237927808962 3.240305640984 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.341959770878 -2.237927808962 3.240305640984 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.848740839875 -2.158550437177 4.096787242059 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.848740839875 -2.158550437177 4.096787242059 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.496697989290 1.471546978514 2.677407840470 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 1.496697989290 1.471546978514 2.677407840470 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 1.496697989290 1.471546978514 2.677407840470 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.496697989290 1.471546978514 2.677407840470 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.342919767666 2.235250598331 3.241895169334 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.342919767666 2.235250598331 3.241895169334 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.848227318549 2.157263722235 4.097050453657 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.848227318549 2.157263722235 4.097050453657 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431304795025 -2.169434346662 -0.351746854615 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.431304795025 -2.169434346662 -0.351746854615 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.431304795025 -2.169434346662 -0.351746854615 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431304795025 -2.169434346662 -0.351746854615 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431232555260 2.169127318498 -0.349704672631 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.431232555260 2.169127318498 -0.349704672631 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.431232555260 2.169127318498 -0.349704672631 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431232555260 2.169127318498 -0.349704672631 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543579209338 -0.000574084564 0.790638152764 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.543579209338 -0.000574084564 0.790638152764 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.543579209338 -0.000574084564 0.790638152764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543579209338 -0.000574084564 0.790638152764 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.159098375086 -0.001634307866 2.830898102233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.159098375086 -0.001634307866 2.830898102233 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.590731166299 -0.000448840043 0.452190356540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.590731166299 -0.000448840043 0.452190356540 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5347376202 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Exo Oxone Opt 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668976 A.U. after 1 cycles NFock= 1 Conv=0.60D-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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.71D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17684 -19.17682 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51153 -0.49417 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44355 -0.44107 -0.40557 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12249 0.12317 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17765 0.19269 0.19776 Alpha virt. eigenvalues -- 0.20301 0.22884 0.23613 0.24271 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43217 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49139 0.50829 0.52318 Alpha virt. eigenvalues -- 0.54653 0.54788 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61824 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67864 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79577 0.79879 0.81067 0.82848 Alpha virt. eigenvalues -- 0.84207 0.85443 0.86450 0.88061 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91381 0.93718 Alpha virt. eigenvalues -- 0.94029 0.95123 1.00793 1.01439 1.02299 Alpha virt. eigenvalues -- 1.02723 1.09209 1.09920 1.11416 1.14923 Alpha virt. eigenvalues -- 1.15182 1.18942 1.20406 1.25127 1.26442 Alpha virt. eigenvalues -- 1.36731 1.37041 1.39833 1.42717 1.43216 Alpha virt. eigenvalues -- 1.43856 1.47572 1.49206 1.52644 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66106 1.72043 1.72342 1.75848 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86002 1.87776 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95826 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98105 2.00055 2.01939 2.04152 2.08888 Alpha virt. eigenvalues -- 2.12025 2.14082 2.16031 2.23006 2.25486 Alpha virt. eigenvalues -- 2.26202 2.27981 2.29198 2.30958 2.31853 Alpha virt. eigenvalues -- 2.37122 2.40151 2.43441 2.44810 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52233 2.54540 2.59892 2.62741 Alpha virt. eigenvalues -- 2.64517 2.67569 2.69298 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76598 2.80389 2.86686 2.87991 2.94457 Alpha virt. eigenvalues -- 3.10580 3.13120 4.00629 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25199 4.26809 4.36207 4.37017 4.44856 Alpha virt. eigenvalues -- 4.48935 4.64968 4.87453 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17682 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00003 0.00011 -0.00007 -0.00010 0.00006 3 2PX 0.00000 -0.00001 0.00002 0.00007 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00050 -0.00106 0.00019 0.00040 0.00110 7 3PX -0.00021 0.00041 -0.00024 0.00002 -0.00054 8 3PY -0.00026 0.00007 -0.00025 0.00018 -0.00035 9 3PZ 0.00017 -0.00022 0.00019 -0.00007 0.00056 10 4XX 0.00000 0.00001 -0.00001 -0.00006 0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00001 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00000 0.00001 -0.00002 0.00001 14 4XZ 0.00000 0.00002 -0.00002 0.00000 0.00001 15 4YZ 0.00000 -0.00001 0.00000 0.00006 -0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00005 -0.00014 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00051 0.00103 -0.00079 0.00150 -0.00368 22 3PX 0.00009 0.00009 0.00019 -0.00090 0.00076 23 3PY 0.00027 -0.00041 0.00067 -0.00037 0.00137 24 3PZ -0.00016 -0.00017 -0.00037 0.00000 0.00002 25 4XX 0.00000 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00000 -0.00002 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 29 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 30 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 0.00002 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00111 -0.00030 -0.00079 0.00147 0.00369 37 3PX 0.00007 0.00011 0.00019 -0.00090 -0.00076 38 3PY 0.00045 -0.00018 -0.00067 0.00036 0.00137 39 3PZ -0.00014 -0.00019 -0.00037 0.00000 -0.00002 40 4XX 0.00003 0.00000 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00001 0.00001 0.00003 -0.00012 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ -0.00001 0.00001 0.00003 0.00009 0.00012 45 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00008 -0.00004 47 2S 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0.00280 -0.00007 0.00072 0.00011 0.00087 173 2PX 0.00181 0.00001 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00074 175 2PZ 0.00188 -0.00009 0.00043 0.00002 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00088 0.00000 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00092 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00024 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42797 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42495 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08852 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04042 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00030 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00485 0.00000 0.09575 187 2S -0.00105 0.01600 0.00406 0.00000 0.05688 188 23 H 1S -0.00189 0.03334 0.09737 0.00000 0.00388 189 2S -0.00112 0.01681 0.05686 0.00000 0.00316 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06205 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00166 0.00000 0.04188 -0.00142 187 2S 0.03017 0.00183 0.00000 0.02579 -0.00569 188 23 H 1S 0.03986 0.04871 0.00000 0.00027 0.00896 189 2S 0.02109 0.04009 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00060 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12137 0.19871 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01186 -0.04734 0.11455 0.16579 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70500 3 2PX 0.64898 4 2PY 0.74794 5 2PZ 0.68315 6 3S 0.50002 7 3PX 0.32190 8 3PY 0.20206 9 3PZ 0.30112 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61240 19 2PY 0.72532 20 2PZ 0.68242 21 3S 0.59625 22 3PX 0.32758 23 3PY 0.24315 24 3PZ 0.25797 25 4XX -0.01514 26 4YY 0.01156 27 4ZZ -0.00536 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70384 33 2PX 0.61234 34 2PY 0.72538 35 2PZ 0.68244 36 3S 0.59613 37 3PX 0.32773 38 3PY 0.24307 39 3PZ 0.25797 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00661 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70502 48 2PX 0.64894 49 2PY 0.74797 50 2PZ 0.68313 51 3S 0.50001 52 3PX 0.32199 53 3PY 0.20200 54 3PZ 0.30111 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35111 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70393 67 2PX 0.59317 68 2PY 0.75712 69 2PZ 0.65426 70 3S 0.49504 71 3PX 0.25391 72 3PY 0.17402 73 3PZ 0.26758 74 4XX -0.00743 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70395 84 2PX 0.59320 85 2PY 0.75706 86 2PZ 0.65431 87 3S 0.49492 88 3PX 0.25389 89 3PY 0.17395 90 3PZ 0.26760 91 4XX -0.00743 92 4YY 0.00526 93 4ZZ -0.00002 94 4XY 0.01112 95 4XZ 0.01090 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30214 99 11 H 1S 0.53358 100 2S 0.34362 101 12 H 1S 0.53359 102 2S 0.34360 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72498 106 2PY 0.68461 107 2PZ 0.69615 108 3S 0.58935 109 3PX 0.33283 110 3PY 0.27011 111 3PZ 0.28728 112 4XX 0.00504 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00717 116 4XZ 0.00968 117 4YZ 0.00761 118 14 H 1S 0.53199 119 2S 0.32147 120 15 H 1S 0.52953 121 2S 0.32410 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72500 125 2PY 0.68459 126 2PZ 0.69614 127 3S 0.58934 128 3PX 0.33284 129 3PY 0.27009 130 3PZ 0.28726 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00968 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32147 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93693 144 2PY 0.96361 145 2PZ 1.01235 146 3S 1.00625 147 3PX 0.52118 148 3PY 0.55965 149 3PZ 0.56878 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89931 158 2PX 0.93696 159 2PY 0.96350 160 2PZ 1.01245 161 3S 1.00626 162 3PX 0.52120 163 3PY 0.55955 164 3PZ 0.56887 165 4XX 0.00128 166 4YY -0.00121 167 4ZZ -0.00485 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.72993 174 2PY 0.53058 175 2PZ 0.72501 176 3S 0.45532 177 3PX 0.24755 178 3PY 0.09848 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01770 184 4XZ 0.00681 185 4YZ 0.01936 186 22 H 1S 0.54160 187 2S 0.31781 188 23 H 1S 0.54013 189 2S 0.30936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906380 0.553349 -0.043959 0.509923 0.367135 -0.051756 2 C 0.553349 4.999355 -0.022709 -0.043934 -0.052129 0.006077 3 C -0.043959 -0.022709 4.999181 0.553508 0.006077 -0.052125 4 C 0.509923 -0.043934 0.553508 4.906066 -0.051746 0.367126 5 H 0.367135 -0.052129 0.006077 -0.051746 0.624221 -0.007408 6 H -0.051756 0.006077 -0.052125 0.367126 -0.007408 0.624223 7 C -0.016949 0.109715 -0.006317 -0.022818 0.000631 -0.000074 8 H -0.004217 -0.018657 0.001041 0.002104 0.000298 0.000020 9 C -0.022850 -0.006331 0.109599 -0.016840 -0.000075 0.000632 10 H 0.002108 0.001040 -0.018600 -0.004208 0.000020 0.000297 11 H 0.007379 0.000137 0.361914 -0.042416 -0.000145 -0.007995 12 H -0.042418 0.361910 0.000137 0.007380 -0.007994 -0.000145 13 C -0.031230 -0.033023 0.374492 -0.023525 -0.000155 0.005698 14 H 0.001074 0.001386 -0.033816 0.003491 0.000017 -0.000199 15 H 0.001686 0.002386 -0.039437 -0.005860 -0.000001 -0.000050 16 C -0.023511 0.374463 -0.033027 -0.031231 0.005698 -0.000156 17 H 0.003494 -0.033816 0.001390 0.001073 -0.000199 0.000017 18 H -0.005866 -0.039432 0.002381 0.001689 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010788 0.000578 0.000001 -0.000014 20 O 0.000582 -0.010808 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H -0.000062 0.000714 0.000712 -0.000061 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016949 -0.004217 -0.022850 0.002108 0.007379 -0.042418 2 C 0.109715 -0.018657 -0.006331 0.001040 0.000137 0.361910 3 C -0.006317 0.001041 0.109599 -0.018600 0.361914 0.000137 4 C -0.022818 0.002104 -0.016840 -0.004208 -0.042416 0.007380 5 H 0.000631 0.000298 -0.000075 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000632 0.000297 -0.007995 -0.000145 7 C 4.923827 0.381030 0.490232 -0.042181 0.001097 -0.008916 8 H 0.381030 0.540737 -0.042179 -0.000191 -0.000033 -0.000383 9 C 0.490232 -0.042179 4.923624 0.381020 -0.008891 0.001102 10 H -0.042181 -0.000191 0.381020 0.540679 -0.000377 -0.000034 11 H 0.001097 -0.000033 -0.008891 -0.000377 0.613637 -0.000004 12 H -0.008916 -0.000383 0.001102 -0.000034 -0.000004 0.613637 13 C -0.014412 0.000286 -0.004094 0.000459 -0.051201 0.005215 14 H 0.000552 -0.000050 -0.010517 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002063 -0.000059 -0.000655 -0.000112 16 C -0.004141 0.000463 -0.014435 0.000286 0.005215 -0.051197 17 H -0.010511 0.000523 0.000553 -0.000050 -0.000156 -0.000665 18 H 0.002066 -0.000059 0.000341 0.000003 -0.000112 -0.000657 19 O -0.039179 0.002500 0.230675 -0.036734 0.000523 -0.000011 20 O 0.230595 -0.036734 -0.039160 0.002501 -0.000011 0.000525 21 C -0.058173 0.005648 -0.058176 0.005650 -0.000038 -0.000038 22 H 0.004888 -0.000394 0.004886 -0.000393 0.000009 0.000009 23 H 0.003981 0.000082 0.003982 0.000082 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031230 0.001074 0.001686 -0.023511 0.003494 -0.005866 2 C -0.033023 0.001386 0.002386 0.374463 -0.033816 -0.039432 3 C 0.374492 -0.033816 -0.039437 -0.033027 0.001390 0.002381 4 C -0.023525 0.003491 -0.005860 -0.031231 0.001073 0.001689 5 H -0.000155 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014412 0.000552 0.000341 -0.004141 -0.010511 0.002066 8 H 0.000286 -0.000050 0.000003 0.000463 0.000523 -0.000059 9 C -0.004094 -0.010517 0.002063 -0.014435 0.000553 0.000341 10 H 0.000459 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051201 -0.000666 -0.000655 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051197 -0.000665 -0.000657 13 C 5.060562 0.352744 0.375825 0.333676 -0.027673 -0.034055 14 H 0.352744 0.605945 -0.042576 -0.027666 -0.012408 0.004405 15 H 0.375825 -0.042576 0.602110 -0.034066 0.004404 -0.012448 16 C 0.333676 -0.027666 -0.034066 5.060613 0.352745 0.375819 17 H -0.027673 -0.012408 0.004404 0.352745 0.605908 -0.042561 18 H -0.034055 0.004405 -0.012448 0.375819 -0.042561 0.602085 19 O -0.004502 0.013087 0.000029 0.000322 0.000123 -0.000028 20 O 0.000319 0.000124 -0.000028 -0.004511 0.013093 0.000029 21 C -0.000445 -0.000292 -0.000014 -0.000444 -0.000293 -0.000014 22 H 0.000525 -0.001804 0.000088 0.000523 -0.001803 0.000088 23 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000474 0.000582 -0.000126 -0.000062 0.000006 2 C -0.000389 -0.010808 0.000261 0.000714 -0.000074 3 C -0.010788 -0.000388 0.000261 0.000712 -0.000074 4 C 0.000578 0.000474 -0.000126 -0.000061 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039179 0.230595 -0.058173 0.004888 0.003981 8 H 0.002500 -0.036734 0.005648 -0.000394 0.000082 9 C 0.230675 -0.039160 -0.058176 0.004886 0.003982 10 H -0.036734 0.002501 0.005650 -0.000393 0.000082 11 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000525 -0.000038 0.000009 0.000000 13 C -0.004502 0.000319 -0.000445 0.000525 0.000065 14 H 0.013087 0.000124 -0.000292 -0.001804 0.000259 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000322 -0.004511 -0.000444 0.000523 0.000065 17 H 0.000123 0.013093 -0.000293 -0.001803 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190529 -0.042480 0.255640 -0.050911 -0.035490 20 O -0.042480 8.190623 0.255665 -0.050922 -0.035492 21 C 0.255640 0.255665 4.669029 0.360642 0.366204 22 H -0.050911 -0.050922 0.360642 0.665444 -0.072759 23 H -0.035490 -0.035492 0.366204 -0.072759 0.618394 Mulliken charges: 1 1 C -0.110650 2 C -0.149491 3 C -0.149454 4 C -0.110654 5 H 0.115819 6 H 0.115830 7 C 0.074715 8 H 0.168162 9 C 0.074838 10 H 0.168161 11 H 0.122791 12 H 0.122815 13 C -0.285549 14 H 0.146544 15 H 0.146372 16 C -0.285503 17 H 0.146549 18 H 0.146377 19 O -0.473956 20 O -0.473984 21 C 0.199178 22 H 0.140582 23 H 0.150507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005170 2 C -0.026677 3 C -0.026663 4 C 0.005177 7 C 0.242876 9 C 0.243000 13 C 0.007367 16 C 0.007423 19 O -0.473956 20 O -0.473984 21 C 0.490267 APT charges: 1 1 C -0.099442 2 C 0.123656 3 C 0.123324 4 C -0.098924 5 H 0.001920 6 H 0.001905 7 C 0.345506 8 H 0.008144 9 C 0.345943 10 H 0.008168 11 H -0.027101 12 H -0.027084 13 C 0.068945 14 H -0.021283 15 H -0.041897 16 C 0.068925 17 H -0.021266 18 H -0.041880 19 O -0.678657 20 O -0.678302 21 C 0.788534 22 H -0.070690 23 H -0.078446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097522 2 C 0.096573 3 C 0.096224 4 C -0.097019 7 C 0.353650 9 C 0.354112 13 C 0.005764 16 C 0.005779 19 O -0.678657 20 O -0.678302 21 C 0.639398 Electronic spatial extent (au): = 1462.8809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2920 Y= -0.0001 Z= -0.2511 Tot= 0.3851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0596 YY= -66.2576 ZZ= -61.0983 XY= -0.0002 XZ= -2.5911 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5877 YY= -1.7858 ZZ= 3.3735 XY= -0.0002 XZ= -2.5911 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3376 YYY= 0.0038 ZZZ= -4.5874 XYY= 4.5850 XXY= -0.0063 XXZ= 2.3182 XZZ= -4.2939 YZZ= -0.0018 YYZ= -4.6301 XYZ= 0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3884 YYYY= -454.0226 ZZZZ= -400.7754 XXXY= 0.0028 XXXZ= -25.2371 YYYX= -0.0072 YYYZ= -0.0029 ZZZX= 1.4183 ZZZY= 0.0104 XXYY= -270.3134 XXZZ= -230.4612 YYZZ= -137.0126 XXYZ= -0.0084 YYXZ= -2.4756 ZZXY= 0.0003 N-N= 6.505347376202D+02 E-N=-2.466038169858D+03 KE= 4.958567449083D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176844 29.026243 2 O -19.176823 29.026259 3 O -10.292301 15.888379 4 O -10.238599 15.880970 5 O -10.238017 15.892085 6 O -10.186434 15.889322 7 O -10.186406 15.885192 8 O -10.180362 15.882765 9 O -10.180186 15.889178 10 O -10.169361 15.876089 11 O -10.168858 15.885786 12 O -1.107168 2.296515 13 O -1.013196 2.785725 14 O -0.829081 1.400535 15 O -0.765913 1.721712 16 O -0.733690 1.473736 17 O -0.728673 1.513934 18 O -0.643759 1.895229 19 O -0.614532 1.756656 20 O -0.603985 1.457094 21 O -0.584672 1.408520 22 O -0.532372 1.336124 23 O -0.511531 1.178810 24 O -0.494175 0.996002 25 O -0.470192 1.352520 26 O -0.446720 1.573877 27 O -0.443545 1.142156 28 O -0.441068 1.574600 29 O -0.405575 1.357415 30 O -0.397901 1.212998 31 O -0.389632 1.719478 32 O -0.384142 1.292115 33 O -0.373277 1.574270 34 O -0.355258 2.367906 35 O -0.348808 1.413515 36 O -0.328577 1.796449 37 O -0.319417 1.470162 38 O -0.317075 1.391321 39 O -0.286258 1.368470 40 O -0.198002 1.279519 41 O -0.185599 1.798744 42 V -0.006980 1.479546 43 V 0.010185 1.673676 44 V 0.083785 0.939961 45 V 0.112321 0.984413 46 V 0.119127 1.770617 47 V 0.122489 1.842415 48 V 0.123167 1.000239 49 V 0.135172 1.073455 50 V 0.144248 1.535412 51 V 0.145260 1.041303 52 V 0.163932 1.653149 53 V 0.171445 1.388558 54 V 0.177651 1.367701 55 V 0.192694 1.270972 56 V 0.197763 2.353012 57 V 0.203008 1.219709 58 V 0.228840 1.314993 59 V 0.236126 1.143531 60 V 0.242715 1.412295 61 V 0.249125 1.439798 62 V 0.304395 1.683468 63 V 0.313631 1.479589 64 V 0.326619 1.752108 65 V 0.370139 2.525829 66 V 0.432166 1.929607 67 V 0.473979 1.814285 68 V 0.477980 1.842634 69 V 0.491390 1.615965 70 V 0.508294 2.036432 71 V 0.523175 2.095461 72 V 0.546530 2.522846 73 V 0.547877 1.755903 74 V 0.548672 2.108091 75 V 0.568901 2.371336 76 V 0.579353 2.171878 77 V 0.607442 2.323781 78 V 0.613353 1.951007 79 V 0.618241 1.942443 80 V 0.636306 2.358896 81 V 0.663090 2.521687 82 V 0.678636 2.532022 83 V 0.712829 2.399491 84 V 0.722927 2.418515 85 V 0.740943 2.512517 86 V 0.751903 2.579604 87 V 0.775357 2.173953 88 V 0.795768 2.393915 89 V 0.798791 2.614859 90 V 0.810674 2.533518 91 V 0.828483 2.500825 92 V 0.842068 2.285441 93 V 0.854434 2.766008 94 V 0.864501 2.706493 95 V 0.880613 2.597261 96 V 0.884467 2.488988 97 V 0.885201 2.710921 98 V 0.887089 2.868307 99 V 0.898050 2.577268 100 V 0.913815 2.700646 101 V 0.937176 2.655893 102 V 0.940288 2.589318 103 V 0.951230 2.715059 104 V 1.007931 2.256198 105 V 1.014390 2.335610 106 V 1.022987 2.836361 107 V 1.027229 2.465653 108 V 1.092093 3.076074 109 V 1.099199 2.653759 110 V 1.114162 2.823661 111 V 1.149234 2.615959 112 V 1.151823 3.000155 113 V 1.189417 2.470993 114 V 1.204064 2.548101 115 V 1.251266 2.394773 116 V 1.264423 2.522650 117 V 1.367311 2.620218 118 V 1.370411 2.851741 119 V 1.398335 2.557689 120 V 1.427168 2.655868 121 V 1.432156 2.569707 122 V 1.438563 2.643298 123 V 1.475724 2.604498 124 V 1.492064 2.727427 125 V 1.526437 2.731791 126 V 1.585293 2.729138 127 V 1.639979 2.848212 128 V 1.661058 2.867730 129 V 1.720428 2.848050 130 V 1.723420 2.955688 131 V 1.758484 2.890146 132 V 1.770905 3.084046 133 V 1.794196 3.089673 134 V 1.860022 3.080373 135 V 1.877765 3.223177 136 V 1.885338 3.369058 137 V 1.908416 3.243788 138 V 1.935613 3.247682 139 V 1.958258 3.419860 140 V 1.976505 3.549635 141 V 1.978370 3.699509 142 V 1.981050 3.551204 143 V 2.000551 3.502773 144 V 2.019388 3.665844 145 V 2.041524 3.521530 146 V 2.088879 3.490933 147 V 2.120251 3.689728 148 V 2.140818 3.517666 149 V 2.160314 3.641018 150 V 2.230061 3.505844 151 V 2.254862 3.549509 152 V 2.262024 3.557687 153 V 2.279806 3.600174 154 V 2.291977 3.679430 155 V 2.309582 3.818233 156 V 2.318534 3.601839 157 V 2.371217 3.779205 158 V 2.401508 3.844972 159 V 2.434407 3.875257 160 V 2.448103 3.771371 161 V 2.451436 3.854194 162 V 2.484071 3.927504 163 V 2.522333 3.909428 164 V 2.545404 4.007206 165 V 2.598924 4.362588 166 V 2.627408 4.427870 167 V 2.645173 4.262194 168 V 2.675691 4.223193 169 V 2.692977 4.304491 170 V 2.694419 4.369075 171 V 2.736161 4.291658 172 V 2.765977 4.303174 173 V 2.803886 4.577505 174 V 2.866857 4.485915 175 V 2.879906 4.651840 176 V 2.944572 4.768132 177 V 3.105803 4.916563 178 V 3.131202 4.838805 179 V 4.006294 10.862713 180 V 4.105776 10.794584 181 V 4.127666 10.147696 182 V 4.251992 10.394827 183 V 4.268094 10.249881 184 V 4.362069 10.479422 185 V 4.370174 10.258888 186 V 4.448557 10.340435 187 V 4.489346 10.367738 188 V 4.649679 10.705373 189 V 4.874531 11.552645 Total kinetic energy from orbitals= 4.958567449083D+02 Exact polarizability: 121.191 0.003 96.576 -6.400 -0.004 86.088 Approx polarizability: 204.011 0.025 180.114 -8.210 0.000 127.235 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 --- -528.8214 -6.5968 -0.0005 0.0004 0.0006 1.3979 Low frequencies --- 12.4275 98.4914 122.9901 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6341407 5.1132837 9.0345724 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 -- -528.8213 98.4866 122.9864 Red. masses -- 6.9478 4.2689 2.4702 Frc consts -- 1.1448 0.0244 0.0220 IR Inten -- 0.4134 0.0098 10.0811 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 2 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 3 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 4 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 5 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 6 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 7 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 8 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 9 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 11 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 12 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 13 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 14 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 15 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 16 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 17 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 18 1 -0.11 -0.02 0.11 0.07 0.10 0.02 0.05 -0.01 0.02 19 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 20 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 23 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1352 173.0699 200.1457 Red. masses -- 4.5106 4.0429 1.8504 Frc consts -- 0.0485 0.0713 0.0437 IR Inten -- 0.0263 0.4520 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 2 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 3 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 5 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 6 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 7 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 8 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 9 6 0.06 -0.07 0.09 0.02 -0.01 0.09 -0.01 0.02 -0.01 10 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 11 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 12 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 13 6 0.03 -0.01 -0.05 0.22 0.00 0.11 0.16 0.01 0.05 14 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 15 1 0.20 -0.04 -0.23 0.31 0.00 0.02 0.42 0.21 -0.10 16 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.17 0.01 -0.05 17 1 -0.10 -0.05 -0.13 0.24 -0.02 0.22 -0.31 -0.16 -0.31 18 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 19 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 20 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 21 6 0.00 0.02 0.00 -0.18 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 23 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2523 278.3516 369.6573 Red. masses -- 6.9598 4.5424 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3917 0.2567 0.6269 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 5 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 6 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 8 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 11 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 12 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 14 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 15 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 16 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 17 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 18 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 19 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 20 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8462 539.4739 592.9304 Red. masses -- 4.7167 4.0275 3.8963 Frc consts -- 0.7167 0.6906 0.8071 IR Inten -- 6.5687 0.8389 0.0395 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.03 0.06 -0.17 2 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.11 0.03 -0.01 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 4 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.07 0.16 5 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.34 6 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 7 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 8 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.23 0.04 0.23 9 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 10 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 11 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.03 -0.02 12 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 13 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.05 14 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 15 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 16 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.07 -0.04 17 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.06 -0.08 -0.25 18 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.12 19 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 20 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6458 707.3920 745.7615 Red. masses -- 5.4308 1.2350 5.6450 Frc consts -- 1.1353 0.3641 1.8497 IR Inten -- 0.8934 31.6085 1.8738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.16 -0.04 -0.02 -0.04 0.03 0.01 0.04 2 6 -0.01 0.31 -0.02 0.02 0.05 0.01 0.01 0.01 0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 5 1 -0.03 -0.21 0.07 0.31 0.03 0.24 -0.27 -0.07 -0.22 6 1 -0.03 0.21 0.09 0.31 -0.03 0.24 -0.27 0.07 -0.22 7 6 0.06 -0.02 0.08 0.01 0.02 -0.03 0.09 -0.02 -0.09 8 1 0.21 0.00 0.15 -0.26 -0.06 -0.19 -0.14 0.22 0.04 9 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 10 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 11 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 12 1 -0.05 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 13 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 14 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 15 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 16 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 17 1 0.09 -0.04 0.03 0.00 -0.02 0.02 -0.03 -0.04 -0.07 18 1 0.13 -0.11 -0.19 -0.01 0.01 0.02 -0.05 0.04 0.05 19 8 0.01 -0.01 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 22 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 23 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 16 17 18 A A A Frequencies -- 782.8843 811.9960 834.9014 Red. masses -- 1.2027 1.8122 1.4810 Frc consts -- 0.4343 0.7040 0.6082 IR Inten -- 8.7298 0.0031 19.2819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.10 0.04 0.03 -0.06 -0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 4 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 5 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.05 0.18 6 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 8 1 0.36 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 10 1 0.37 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 11 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 12 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.11 13 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 14 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 15 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 16 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 17 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.02 0.05 18 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.01 -0.15 19 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 21 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 22 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 23 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 20 21 A A A Frequencies -- 840.1738 855.6493 875.8182 Red. masses -- 2.2468 1.4309 3.2630 Frc consts -- 0.9344 0.6172 1.4747 IR Inten -- 0.0199 0.2022 20.3498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 2 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 3 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.05 0.01 0.05 0.01 0.01 0.04 -0.04 0.02 -0.03 5 1 -0.03 0.02 0.09 -0.26 0.01 -0.15 -0.13 0.01 -0.10 6 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.14 0.01 0.10 7 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 8 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 9 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.17 0.08 10 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.34 0.38 -0.19 11 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 12 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 13 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 14 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 15 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 16 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 17 1 -0.08 -0.41 -0.35 0.13 0.17 0.17 0.01 0.04 -0.05 18 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 21 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8067 948.7171 961.8784 Red. masses -- 2.2213 3.1665 1.2944 Frc consts -- 1.1193 1.6792 0.7056 IR Inten -- 0.6079 48.3904 1.5863 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 2 6 0.02 -0.12 0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 3 6 -0.01 -0.12 -0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 4 6 0.04 0.04 -0.04 0.02 -0.01 0.04 0.03 0.03 0.04 5 1 -0.22 0.24 0.07 0.22 -0.03 0.11 -0.24 -0.10 -0.20 6 1 0.22 0.24 -0.07 -0.22 -0.03 -0.11 -0.24 0.10 -0.20 7 6 0.03 0.00 -0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 8 1 -0.01 -0.10 -0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 9 6 -0.03 0.00 0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 10 1 0.01 -0.10 0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 11 1 -0.05 -0.11 -0.25 0.05 0.02 0.08 0.50 -0.07 0.16 12 1 0.05 -0.11 0.26 -0.06 0.02 -0.08 0.50 0.07 0.15 13 6 -0.05 0.04 0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 14 1 -0.09 0.24 0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 15 1 -0.05 0.20 0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 16 6 0.05 0.04 -0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 17 1 0.09 0.24 -0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 18 1 0.05 0.20 -0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 19 8 0.01 0.04 -0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 20 8 -0.01 0.04 0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 21 6 0.00 -0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 22 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 23 1 0.00 -0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.5011 1007.0587 1012.0974 Red. masses -- 1.7865 5.4124 1.7600 Frc consts -- 0.9751 3.2341 1.0622 IR Inten -- 12.9842 19.6376 7.3892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 2 6 0.01 -0.10 0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 3 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 0.03 0.04 0.12 0.00 0.00 -0.03 -0.08 0.06 0.05 5 1 0.51 0.13 0.33 0.09 0.01 0.03 -0.15 -0.03 -0.27 6 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 7 6 -0.01 0.01 -0.01 0.21 0.06 -0.19 -0.02 -0.02 -0.01 8 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 9 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 10 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 11 1 0.13 -0.11 -0.01 -0.24 0.00 -0.03 -0.48 0.00 -0.34 12 1 -0.13 -0.11 0.01 -0.23 -0.01 -0.02 0.49 0.00 0.33 13 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 14 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 15 1 0.06 0.08 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 16 6 0.02 0.04 0.06 -0.01 -0.02 0.00 -0.02 0.03 0.08 17 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 18 1 -0.06 0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 19 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 0.17 0.02 0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2366 1053.6398 1071.1523 Red. masses -- 2.7684 1.9941 2.0399 Frc consts -- 1.7045 1.3043 1.3790 IR Inten -- 5.1844 5.9482 96.9932 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 2 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 3 6 -0.05 -0.14 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 4 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 6 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 7 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 8 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.17 9 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 10 1 0.01 -0.13 0.08 -0.06 0.00 0.03 0.29 0.50 -0.16 11 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 12 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 13 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 14 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 15 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 16 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 17 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 18 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 19 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 20 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 21 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 22 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 23 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 31 32 33 A A A Frequencies -- 1095.2971 1111.4536 1158.1899 Red. masses -- 3.1553 1.7231 1.4830 Frc consts -- 2.2303 1.2541 1.1720 IR Inten -- 0.6418 0.6259 6.9922 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 -0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.02 -0.04 -0.01 0.06 0.00 0.00 0.00 4 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 5 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 6 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 7 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 8 1 -0.59 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 9 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 10 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 11 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 12 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 13 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 15 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 16 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 17 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 18 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 19 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 20 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 23 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5489 1184.7869 1206.2005 Red. masses -- 1.1409 1.1723 1.8407 Frc consts -- 0.9432 0.9695 1.5778 IR Inten -- 46.8514 0.1440 208.3288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.01 0.00 2 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 3 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 5 1 -0.18 0.40 0.16 -0.15 0.34 0.14 -0.10 0.23 0.09 6 1 -0.16 -0.36 0.15 0.17 0.38 -0.15 -0.10 -0.23 0.09 7 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 8 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 0.31 0.18 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 10 1 0.00 0.03 -0.05 0.00 -0.01 0.01 -0.31 -0.31 0.18 11 1 0.17 0.02 -0.34 -0.30 -0.05 0.48 0.10 0.00 -0.18 12 1 0.20 -0.02 -0.39 0.28 -0.05 -0.44 0.10 0.00 -0.18 13 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 14 1 -0.06 0.28 0.19 0.02 -0.08 -0.05 0.02 -0.01 -0.02 15 1 0.02 -0.03 -0.05 0.00 -0.10 -0.04 -0.07 0.27 0.20 16 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 17 1 -0.06 -0.29 0.19 -0.01 -0.04 0.03 0.02 0.01 -0.02 18 1 0.02 0.02 -0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.03 23 1 0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 0.09 37 38 39 A A A Frequencies -- 1208.0815 1236.3001 1298.9001 Red. masses -- 1.0527 1.1805 1.0918 Frc consts -- 0.9052 1.0631 1.0853 IR Inten -- 0.0166 22.2873 3.1960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 7 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 8 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 9 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 11 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 12 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 15 1 0.00 0.01 0.00 -0.11 0.41 0.33 -0.04 0.51 0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 17 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 19 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 20 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2704 1318.7109 1371.3601 Red. masses -- 1.2655 1.9467 1.3132 Frc consts -- 1.2742 1.9946 1.4551 IR Inten -- 0.0001 6.0220 0.8583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 7 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 8 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 10 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 13 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 14 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 15 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 16 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 17 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 18 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 19 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 43 44 45 A A A Frequencies -- 1403.4418 1453.8351 1464.5565 Red. masses -- 1.5892 2.5661 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7743 81.0356 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 3 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 5 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 6 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 8 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 -0.10 0.13 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 10 1 0.01 0.00 0.01 0.39 0.15 -0.17 0.10 0.14 -0.05 11 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 12 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 0.01 0.00 0.00 13 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 14 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 15 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 16 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 17 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 18 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 19 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 23 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1482.8190 1521.1473 1540.2918 Red. masses -- 1.9116 1.1015 1.2953 Frc consts -- 2.4764 1.5017 1.8106 IR Inten -- 17.0382 1.3317 6.2121 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 0.02 -0.01 -0.02 0.02 -0.06 -0.02 2 6 -0.09 0.00 0.12 -0.01 0.01 0.01 -0.02 0.02 0.02 3 6 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 4 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 5 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 6 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 7 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 8 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 9 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 10 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 11 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 12 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 13 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 14 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 15 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 16 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 17 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 18 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.6010 1583.0664 1601.7212 Red. masses -- 2.9927 1.0961 3.6476 Frc consts -- 4.2889 1.6184 5.5135 IR Inten -- 8.0827 7.1387 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 5 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.44 -0.04 6 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 7 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 9 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 11 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 12 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 13 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 14 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 15 1 -0.28 -0.08 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 16 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 17 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 18 1 -0.28 0.08 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4206 3020.9270 3036.3429 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6740 5.8096 IR Inten -- 20.5772 106.9551 72.4702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 14 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 15 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 16 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 17 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 18 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 23 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1054 3069.1051 3087.3769 Red. masses -- 1.1154 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.3174 7.6525 35.9272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 15 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 16 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 0.02 -0.62 0.24 0.18 0.60 -0.24 -0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4837 3159.2446 3171.8789 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9216 5.7957 49.5625 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 5 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 6 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 12 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8039 3290.8985 3307.6419 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0986 IR Inten -- 30.7737 0.0860 1.5894 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.17 -0.43 0.52 9 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 0.18 -0.43 -0.52 -0.18 0.44 0.53 11 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.817881782.033551902.40818 X 0.99987 -0.00001 -0.01599 Y 0.00000 1.00000 -0.00012 Z 0.01599 0.00012 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91015 1.01274 0.94866 1 imaginary frequencies ignored. Zero-point vibrational energy 509187.2 (Joules/Mol) 121.69867 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.70 176.95 194.43 249.01 287.96 (Kelvin) 351.42 400.49 531.85 730.68 776.18 853.09 857.00 1017.78 1072.98 1126.39 1168.28 1201.24 1208.82 1231.09 1260.11 1330.59 1364.99 1383.93 1384.82 1448.93 1456.18 1470.77 1515.95 1541.15 1575.89 1599.13 1666.37 1704.30 1704.64 1735.45 1738.16 1778.76 1868.83 1880.87 1897.33 1973.08 2019.24 2091.74 2107.17 2133.44 2188.59 2216.13 2243.92 2277.68 2304.52 4341.39 4346.43 4368.61 4404.24 4415.75 4442.04 4537.15 4545.44 4563.62 4583.66 4734.86 4758.95 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159502 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.564 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.053 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.430641D-73 -73.365885 -168.931192 Total V=0 0.691434D+16 15.839750 36.472373 Vib (Bot) 0.911813D-87 -87.040094 -200.417223 Vib (Bot) 1 0.208442D+01 0.318985 0.734490 Vib (Bot) 2 0.166046D+01 0.220230 0.507097 Vib (Bot) 3 0.150663D+01 0.178005 0.409872 Vib (Bot) 4 0.116324D+01 0.065671 0.151212 Vib (Bot) 5 0.996195D+00 -0.001656 -0.003812 Vib (Bot) 6 0.801213D+00 -0.096252 -0.221629 Vib (Bot) 7 0.691315D+00 -0.160324 -0.369160 Vib (Bot) 8 0.492623D+00 -0.307485 -0.708011 Vib (Bot) 9 0.321367D+00 -0.492998 -1.135171 Vib (Bot) 10 0.293830D+00 -0.531903 -1.224753 Vib (Bot) 11 0.253663D+00 -0.595743 -1.371749 Vib (Bot) 12 0.251807D+00 -0.598931 -1.379090 Vib (V=0) 0.146400D+03 2.165541 4.986342 Vib (V=0) 1 0.264355D+01 0.422187 0.972122 Vib (V=0) 2 0.223411D+01 0.349105 0.803844 Vib (V=0) 3 0.208743D+01 0.319611 0.735932 Vib (V=0) 4 0.176615D+01 0.247028 0.568802 Vib (V=0) 5 0.161463D+01 0.208074 0.479107 Vib (V=0) 6 0.144443D+01 0.159696 0.367713 Vib (V=0) 7 0.135318D+01 0.131356 0.302458 Vib (V=0) 8 0.120191D+01 0.079872 0.183912 Vib (V=0) 9 0.109437D+01 0.039165 0.090180 Vib (V=0) 10 0.107995D+01 0.033402 0.076910 Vib (V=0) 11 0.106066D+01 0.025578 0.058896 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640664D+06 5.806630 13.370260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004853 0.000004598 -0.000006194 2 6 0.000005338 0.000002096 0.000011040 3 6 -0.000007977 -0.000000207 -0.000003125 4 6 0.000000024 -0.000001787 0.000001485 5 1 0.000000311 0.000000015 0.000000253 6 1 -0.000000065 0.000000036 0.000000331 7 6 0.000004851 0.000015761 -0.000003819 8 1 -0.000002449 -0.000000805 0.000003631 9 6 -0.000005895 0.000006801 0.000000999 10 1 0.000006569 -0.000000397 -0.000005157 11 1 0.000001090 -0.000000052 0.000000531 12 1 0.000001801 0.000000298 -0.000000086 13 6 -0.000000460 -0.000001203 0.000001397 14 1 -0.000003443 0.000002785 0.000001761 15 1 0.000000797 -0.000001215 -0.000000709 16 6 -0.000000124 -0.000001774 0.000003168 17 1 0.000003255 -0.000000238 -0.000000273 18 1 -0.000000689 -0.000000411 0.000000538 19 8 -0.000010617 -0.000005315 0.000017437 20 8 0.000012469 0.000002983 -0.000025421 21 6 -0.000002441 -0.000024668 0.000001959 22 1 0.000002444 0.000002762 -0.000000926 23 1 0.000000064 -0.000000062 0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025421 RMS 0.000006283 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018078 RMS 0.000003051 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 --- -0.02972 0.00105 0.00126 0.00306 0.00381 Eigenvalues --- 0.00870 0.01071 0.01210 0.01216 0.01282 Eigenvalues --- 0.01400 0.01520 0.01887 0.01954 0.02041 Eigenvalues --- 0.02397 0.03029 0.03170 0.03532 0.03695 Eigenvalues --- 0.03929 0.04522 0.05229 0.05563 0.05895 Eigenvalues --- 0.06179 0.06409 0.06897 0.07098 0.07366 Eigenvalues --- 0.07938 0.08631 0.09140 0.09531 0.11597 Eigenvalues --- 0.11875 0.12451 0.13919 0.16512 0.17230 Eigenvalues --- 0.21537 0.22062 0.25216 0.25419 0.27554 Eigenvalues --- 0.29756 0.30211 0.31172 0.31910 0.32291 Eigenvalues --- 0.32807 0.33175 0.33380 0.33845 0.35245 Eigenvalues --- 0.35336 0.35452 0.35530 0.35961 0.37578 Eigenvalues --- 0.41730 0.41927 0.44146 Eigenvectors required to have negative eigenvalues: R4 R9 D62 D64 D67 1 -0.51706 -0.49586 0.21394 -0.21377 -0.19168 D71 D58 D60 R5 R10 1 0.19046 -0.18824 0.18075 -0.15952 -0.15624 Angle between quadratic step and forces= 74.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028091 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62034 0.00000 0.00000 -0.00004 -0.00004 2.62029 R2 2.66027 0.00000 0.00000 0.00001 0.00001 2.66027 R3 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37469 0.00000 0.00000 0.00119 0.00119 4.37588 R5 4.77611 0.00000 0.00000 0.00068 0.00068 4.77678 R6 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86319 0.00000 0.00000 -0.00002 -0.00002 2.86317 R8 2.62025 0.00000 0.00000 0.00004 0.00004 2.62029 R9 4.37702 0.00000 0.00000 -0.00110 -0.00110 4.37592 R10 4.77758 0.00000 0.00000 -0.00078 -0.00078 4.77681 R11 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R12 2.86313 0.00000 0.00000 0.00003 0.00003 2.86316 R13 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R14 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03574 R15 2.62522 0.00001 0.00000 0.00003 0.00003 2.62525 R16 2.63230 -0.00002 0.00000 -0.00010 -0.00010 2.63220 R17 2.03572 0.00000 0.00000 0.00002 0.00002 2.03574 R18 2.63210 0.00001 0.00000 0.00010 0.00010 2.63220 R19 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R20 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R21 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R22 4.44288 0.00000 0.00000 -0.00173 -0.00173 4.44115 R23 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R24 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R25 2.69187 -0.00001 0.00000 -0.00007 -0.00007 2.69179 R26 2.69171 0.00002 0.00000 0.00008 0.00008 2.69179 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R28 2.07494 0.00000 0.00000 -0.00003 -0.00003 2.07491 A1 2.06736 0.00000 0.00000 0.00005 0.00005 2.06741 A2 2.09940 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.72767 0.00000 0.00000 -0.00033 -0.00033 1.72734 A5 1.58193 0.00000 0.00000 -0.00030 -0.00030 1.58164 A6 2.08080 0.00000 0.00000 0.00002 0.00002 2.08081 A7 2.09870 0.00000 0.00000 0.00007 0.00007 2.09877 A8 1.73909 0.00000 0.00000 0.00014 0.00014 1.73924 A9 1.63590 0.00000 0.00000 -0.00011 -0.00011 1.63579 A10 1.45151 0.00000 0.00000 0.00018 0.00018 1.45169 A11 2.06288 0.00000 0.00000 -0.00017 -0.00017 2.06270 A12 2.01639 0.00000 0.00000 0.00005 0.00005 2.01644 A13 1.72719 0.00000 0.00000 0.00014 0.00014 1.72733 A14 1.58157 0.00000 0.00000 0.00006 0.00006 1.58163 A15 2.08084 0.00000 0.00000 -0.00003 -0.00003 2.08081 A16 2.09886 0.00000 0.00000 -0.00008 -0.00008 2.09878 A17 1.73936 0.00000 0.00000 -0.00012 -0.00012 1.73924 A18 1.63547 0.00000 0.00000 0.00031 0.00031 1.63578 A19 1.45184 0.00000 0.00000 -0.00014 -0.00014 1.45169 A20 2.06230 0.00000 0.00000 0.00039 0.00039 2.06269 A21 2.01648 0.00000 0.00000 -0.00004 -0.00004 2.01644 A22 2.06746 0.00000 0.00000 -0.00004 -0.00004 2.06741 A23 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A24 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A25 1.86451 0.00000 0.00000 -0.00021 -0.00021 1.86430 A26 1.86535 0.00000 0.00000 0.00023 0.00023 1.86557 A27 2.21842 0.00000 0.00000 0.00012 0.00012 2.21853 A28 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A29 1.90226 0.00000 0.00000 0.00002 0.00002 1.90228 A30 1.86409 0.00000 0.00000 0.00020 0.00020 1.86429 A31 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A32 2.21867 0.00000 0.00000 -0.00013 -0.00013 2.21853 A33 1.90232 0.00001 0.00000 -0.00004 -0.00004 1.90228 A34 1.99457 0.00000 0.00000 -0.00005 -0.00005 1.99452 A35 1.91095 0.00000 0.00000 0.00004 0.00004 1.91100 A36 1.87952 0.00000 0.00000 -0.00005 -0.00005 1.87947 A37 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A38 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A39 1.94895 0.00000 0.00000 -0.00002 -0.00002 1.94893 A40 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A41 2.15591 0.00000 0.00000 -0.00023 -0.00023 2.15568 A42 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A43 1.91100 0.00000 0.00000 -0.00001 -0.00001 1.91100 A44 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A45 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A46 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A47 1.84430 0.00000 0.00000 -0.00003 -0.00003 1.84427 A48 1.86550 -0.00001 0.00000 -0.00006 -0.00006 1.86544 A49 1.86550 0.00001 0.00000 -0.00006 -0.00006 1.86544 A50 1.87435 0.00000 0.00000 -0.00003 -0.00003 1.87432 A51 1.91783 0.00000 0.00000 0.00005 0.00005 1.91789 A52 1.91611 0.00000 0.00000 0.00004 0.00004 1.91615 A53 1.91793 0.00000 0.00000 -0.00005 -0.00004 1.91789 A54 1.91619 0.00000 0.00000 -0.00004 -0.00004 1.91615 A55 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A56 1.82339 0.00000 0.00000 0.00059 0.00059 1.82399 D1 -1.13887 0.00000 0.00000 0.00004 0.00004 -1.13883 D2 -1.55608 0.00000 0.00000 0.00012 0.00012 -1.55597 D3 -2.99637 0.00000 0.00000 0.00007 0.00007 -2.99630 D4 0.60121 0.00000 0.00000 -0.00028 -0.00028 0.60093 D5 1.75974 0.00000 0.00000 0.00018 0.00018 1.75992 D6 1.34253 0.00000 0.00000 0.00026 0.00026 1.34279 D7 -0.09776 0.00000 0.00000 0.00022 0.00022 -0.09754 D8 -2.78336 0.00000 0.00000 -0.00013 -0.00013 -2.78350 D9 -0.00026 0.00000 0.00000 0.00025 0.00025 0.00000 D10 2.89991 0.00000 0.00000 0.00011 0.00011 2.90002 D11 -2.90014 0.00000 0.00000 0.00011 0.00011 -2.90002 D12 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D13 0.98648 0.00000 0.00000 0.00004 0.00004 0.98652 D14 3.02074 0.00000 0.00000 0.00007 0.00007 3.02081 D15 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D16 -1.13517 0.00000 0.00000 0.00003 0.00003 -1.13514 D17 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D18 0.90147 0.00000 0.00000 0.00008 0.00008 0.90155 D19 -0.56954 0.00000 0.00000 0.00033 0.00033 -0.56922 D20 -2.75035 0.00000 0.00000 0.00031 0.00031 -2.75004 D21 1.53563 0.00000 0.00000 0.00033 0.00033 1.53597 D22 1.22230 0.00000 0.00000 -0.00012 -0.00012 1.22219 D23 -0.95851 0.00000 0.00000 -0.00013 -0.00014 -0.95864 D24 -2.95571 0.00000 0.00000 -0.00011 -0.00011 -2.95582 D25 1.33460 0.00000 0.00000 -0.00017 -0.00017 1.33443 D26 -0.84621 0.00000 0.00000 -0.00018 -0.00018 -0.84639 D27 -2.84341 0.00000 0.00000 -0.00016 -0.00016 -2.84357 D28 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D29 0.83119 0.00000 0.00000 -0.00002 -0.00002 0.83117 D30 -1.16601 0.00000 0.00000 0.00000 0.00000 -1.16600 D31 1.13866 0.00000 0.00000 0.00017 0.00017 1.13883 D32 -1.76025 0.00000 0.00000 0.00032 0.00032 -1.75993 D33 1.55573 0.00000 0.00000 0.00023 0.00023 1.55596 D34 -1.34318 0.00000 0.00000 0.00038 0.00038 -1.34280 D35 2.99618 0.00000 0.00000 0.00011 0.00011 2.99629 D36 0.09728 0.00000 0.00000 0.00025 0.00025 0.09753 D37 -0.60066 0.00000 0.00000 -0.00026 -0.00026 -0.60092 D38 2.78362 0.00000 0.00000 -0.00012 -0.00012 2.78350 D39 -0.98647 0.00000 0.00000 -0.00004 -0.00004 -0.98651 D40 -3.02069 0.00000 0.00000 -0.00011 -0.00011 -3.02080 D41 -3.11373 0.00000 0.00000 -0.00002 -0.00002 -3.11375 D42 1.13524 0.00000 0.00000 -0.00009 -0.00009 1.13515 D43 1.13278 0.00000 0.00000 -0.00003 -0.00003 1.13275 D44 -0.90144 0.00000 0.00000 -0.00010 -0.00010 -0.90154 D45 2.74970 0.00000 0.00000 0.00032 0.00032 2.75003 D46 -1.53632 0.00000 0.00000 0.00034 0.00034 -1.53598 D47 0.56889 0.00000 0.00000 0.00031 0.00031 0.56920 D48 0.95866 0.00000 0.00000 -0.00002 -0.00002 0.95864 D49 2.95582 0.00000 0.00000 0.00000 0.00000 2.95581 D50 -1.22216 0.00000 0.00000 -0.00003 -0.00003 -1.22219 D51 0.84641 0.00000 0.00000 -0.00002 -0.00002 0.84639 D52 2.84357 0.00000 0.00000 -0.00001 -0.00001 2.84356 D53 -1.33441 0.00000 0.00000 -0.00003 -0.00003 -1.33444 D54 -0.83114 0.00000 0.00000 -0.00003 -0.00003 -0.83118 D55 1.16602 0.00000 0.00000 -0.00002 -0.00002 1.16600 D56 -3.01196 0.00000 0.00000 -0.00004 -0.00004 -3.01200 D57 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D58 -1.76549 0.00000 0.00000 -0.00029 -0.00029 -1.76578 D59 2.00965 0.00000 0.00000 0.00010 0.00010 2.00975 D60 1.76622 0.00000 0.00000 -0.00043 -0.00043 1.76579 D61 0.00070 0.00000 0.00000 -0.00069 -0.00069 0.00001 D62 -2.50735 0.00000 0.00000 -0.00030 -0.00030 -2.50764 D63 -2.00957 0.00000 0.00000 -0.00019 -0.00019 -2.00976 D64 2.50810 0.00000 0.00000 -0.00045 -0.00045 2.50765 D65 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D66 -1.91073 0.00001 0.00000 0.00073 0.00073 -1.91000 D67 2.69494 0.00000 0.00000 0.00085 0.00085 2.69580 D68 0.09833 0.00000 0.00000 0.00061 0.00061 0.09893 D69 1.91028 0.00000 0.00000 -0.00028 -0.00028 1.91000 D70 -0.09841 0.00000 0.00000 -0.00052 -0.00052 -0.09893 D71 -2.69565 0.00000 0.00000 -0.00015 -0.00015 -2.69580 D72 -1.77163 0.00000 0.00000 0.00039 0.00039 -1.77125 D73 2.49181 0.00000 0.00000 0.00042 0.00042 2.49222 D74 0.41990 0.00000 0.00000 0.00041 0.00041 0.42031 D75 0.00034 0.00000 0.00000 -0.00033 -0.00033 0.00001 D76 2.16032 0.00000 0.00000 -0.00032 -0.00032 2.16000 D77 -2.08881 0.00000 0.00000 -0.00036 -0.00036 -2.08917 D78 -2.15961 0.00000 0.00000 -0.00037 -0.00037 -2.15998 D79 0.00038 0.00000 0.00000 -0.00037 -0.00037 0.00001 D80 2.03443 0.00000 0.00000 -0.00040 -0.00040 2.03402 D81 2.08958 0.00000 0.00000 -0.00039 -0.00039 2.08919 D82 -2.03362 0.00000 0.00000 -0.00038 -0.00038 -2.03400 D83 0.00043 0.00000 0.00000 -0.00042 -0.00042 0.00001 D84 1.26742 0.00000 0.00000 0.00037 0.00037 1.26778 D85 0.15751 0.00000 0.00000 0.00089 0.00089 0.15840 D86 -1.92812 0.00000 0.00000 0.00093 0.00093 -1.92719 D87 2.24007 0.00000 0.00000 0.00085 0.00085 2.24092 D88 -0.15747 0.00000 0.00000 -0.00092 -0.00092 -0.15840 D89 1.92810 0.00000 0.00000 -0.00090 -0.00090 1.92719 D90 -2.23999 0.00000 0.00000 -0.00094 -0.00094 -2.24092 D91 0.48285 0.00000 0.00000 -0.00054 -0.00054 0.48231 D92 -1.57596 0.00000 0.00000 -0.00051 -0.00051 -1.57646 D93 2.59496 0.00000 0.00000 -0.00044 -0.00044 2.59452 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001734 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-2.380524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.315 -DE/DX = 0.0 ! ! R5 R(2,8) 2.5274 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3162 -DE/DX = 0.0 ! ! R10 R(3,10) 2.5282 -DE/DX = 0.0 ! ! R11 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R16 R(7,20) 1.393 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R18 R(9,19) 1.3928 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R22 R(14,22) 2.3511 -DE/DX = 0.0 ! ! R23 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R28 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.451 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2865 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9884 -DE/DX = 0.0 ! ! A5 A(1,2,8) 90.638 -DE/DX = 0.0 ! ! A6 A(1,2,12) 119.2209 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.2466 -DE/DX = 0.0 ! ! A8 A(7,2,12) 99.6426 -DE/DX = 0.0 ! ! A9 A(7,2,16) 93.73 -DE/DX = 0.0 ! ! A10 A(8,2,12) 83.1653 -DE/DX = 0.0 ! ! A11 A(8,2,16) 118.1942 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.5307 -DE/DX = 0.0 ! ! A13 A(4,3,9) 98.9606 -DE/DX = 0.0 ! ! A14 A(4,3,10) 90.6173 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.2234 -DE/DX = 0.0 ! ! A16 A(4,3,13) 120.2557 -DE/DX = 0.0 ! ! A17 A(9,3,11) 99.6579 -DE/DX = 0.0 ! ! A18 A(9,3,13) 93.7057 -DE/DX = 0.0 ! ! A19 A(10,3,11) 83.1841 -DE/DX = 0.0 ! ! A20 A(10,3,13) 118.1609 -DE/DX = 0.0 ! ! A21 A(11,3,13) 115.5357 -DE/DX = 0.0 ! ! A22 A(1,4,3) 118.4565 -DE/DX = 0.0 ! ! A23 A(1,4,6) 119.7787 -DE/DX = 0.0 ! ! A24 A(3,4,6) 120.2851 -DE/DX = 0.0 ! ! A25 A(2,7,9) 106.8284 -DE/DX = 0.0 ! ! A26 A(2,7,20) 106.8765 -DE/DX = 0.0 ! ! A27 A(8,7,9) 127.1059 -DE/DX = 0.0 ! ! A28 A(8,7,20) 114.2769 -DE/DX = 0.0 ! ! A29 A(9,7,20) 108.9915 -DE/DX = 0.0 ! ! A30 A(3,9,7) 106.8044 -DE/DX = 0.0 ! ! A31 A(3,9,19) 106.8871 -DE/DX = 0.0 ! ! A32 A(7,9,10) 127.1202 -DE/DX = 0.0 ! ! A33 A(7,9,19) 108.9951 -DE/DX = 0.0 ! ! A34 A(10,9,19) 114.2806 -DE/DX = 0.0 ! ! A35 A(3,13,14) 109.4895 -DE/DX = 0.0 ! ! A36 A(3,13,15) 107.6886 -DE/DX = 0.0 ! ! A37 A(3,13,16) 112.7302 -DE/DX = 0.0 ! ! A38 A(14,13,15) 105.668 -DE/DX = 0.0 ! ! A39 A(14,13,16) 111.6663 -DE/DX = 0.0 ! ! A40 A(15,13,16) 109.2788 -DE/DX = 0.0 ! ! A41 A(13,14,22) 123.5243 -DE/DX = 0.0 ! ! A42 A(2,16,13) 112.7301 -DE/DX = 0.0 ! ! A43 A(2,16,17) 109.4925 -DE/DX = 0.0 ! ! A44 A(2,16,18) 107.6838 -DE/DX = 0.0 ! ! A45 A(13,16,17) 111.6645 -DE/DX = 0.0 ! ! A46 A(13,16,18) 109.2798 -DE/DX = 0.0 ! ! A47 A(17,16,18) 105.6709 -DE/DX = 0.0 ! ! A48 A(9,19,21) 106.8853 -DE/DX = 0.0 ! ! A49 A(7,20,21) 106.8851 -DE/DX = 0.0 ! ! A50 A(19,21,20) 107.3923 -DE/DX = 0.0 ! ! A51 A(19,21,22) 109.8837 -DE/DX = 0.0 ! ! A52 A(19,21,23) 109.785 -DE/DX = 0.0 ! ! A53 A(20,21,22) 109.8894 -DE/DX = 0.0 ! ! A54 A(20,21,23) 109.7894 -DE/DX = 0.0 ! ! A55 A(22,21,23) 110.0596 -DE/DX = 0.0 ! ! A56 A(14,22,21) 104.4726 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2526 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -89.1569 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -171.6793 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 34.4467 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 100.8257 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 76.9214 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) -5.601 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -159.475 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0147 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 166.1527 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -166.1655 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) 0.0018 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 56.521 -DE/DX = 0.0 ! ! D14 D(1,2,7,20) 173.0754 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4053 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0403 -DE/DX = 0.0 ! ! D17 D(16,2,7,9) -64.9039 -DE/DX = 0.0 ! ! D18 D(16,2,7,20) 51.6505 -DE/DX = 0.0 ! ! D19 D(1,2,16,13) -32.6323 -DE/DX = 0.0 ! ! D20 D(1,2,16,17) -157.5835 -DE/DX = 0.0 ! ! D21 D(1,2,16,18) 87.9853 -DE/DX = 0.0 ! ! D22 D(7,2,16,13) 70.0328 -DE/DX = 0.0 ! ! D23 D(7,2,16,17) -54.9184 -DE/DX = 0.0 ! ! D24 D(7,2,16,18) -169.3496 -DE/DX = 0.0 ! ! D25 D(8,2,16,13) 76.467 -DE/DX = 0.0 ! ! D26 D(8,2,16,17) -48.4842 -DE/DX = 0.0 ! ! D27 D(8,2,16,18) -162.9154 -DE/DX = 0.0 ! ! D28 D(12,2,16,13) 172.5751 -DE/DX = 0.0 ! ! D29 D(12,2,16,17) 47.6239 -DE/DX = 0.0 ! ! D30 D(12,2,16,18) -66.8073 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 65.2403 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -100.8548 -DE/DX = 0.0 ! ! D33 D(10,3,4,1) 89.1365 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -76.9586 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) 171.6687 -DE/DX = 0.0 ! ! D36 D(11,3,4,6) 5.5736 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -34.4153 -DE/DX = 0.0 ! ! D38 D(13,3,4,6) 159.4896 -DE/DX = 0.0 ! ! D39 D(4,3,9,7) -56.5207 -DE/DX = 0.0 ! ! D40 D(4,3,9,19) -173.0727 -DE/DX = 0.0 ! ! D41 D(11,3,9,7) -178.4037 -DE/DX = 0.0 ! ! D42 D(11,3,9,19) 65.0443 -DE/DX = 0.0 ! ! D43 D(13,3,9,7) 64.9033 -DE/DX = 0.0 ! ! D44 D(13,3,9,19) -51.6487 -DE/DX = 0.0 ! ! D45 D(4,3,13,14) 157.5465 -DE/DX = 0.0 ! ! D46 D(4,3,13,15) -88.0246 -DE/DX = 0.0 ! ! D47 D(4,3,13,16) 32.595 -DE/DX = 0.0 ! ! D48 D(9,3,13,14) 54.927 -DE/DX = 0.0 ! ! D49 D(9,3,13,15) 169.3559 -DE/DX = 0.0 ! ! D50 D(9,3,13,16) -70.0245 -DE/DX = 0.0 ! ! D51 D(10,3,13,14) 48.4957 -DE/DX = 0.0 ! ! D52 D(10,3,13,15) 162.9246 -DE/DX = 0.0 ! ! D53 D(10,3,13,16) -76.4558 -DE/DX = 0.0 ! ! D54 D(11,3,13,14) -47.6211 -DE/DX = 0.0 ! ! D55 D(11,3,13,15) 66.8078 -DE/DX = 0.0 ! ! D56 D(11,3,13,16) -172.5726 -DE/DX = 0.0 ! ! D57 D(2,7,9,3) 0.0015 -DE/DX = 0.0 ! ! D58 D(2,7,9,10) -101.1552 -DE/DX = 0.0 ! ! D59 D(2,7,9,19) 115.1445 -DE/DX = 0.0 ! ! D60 D(8,7,9,3) 101.1967 -DE/DX = 0.0 ! ! D61 D(8,7,9,10) 0.04 -DE/DX = 0.0 ! ! D62 D(8,7,9,19) -143.6603 -DE/DX = 0.0 ! ! D63 D(20,7,9,3) -115.1398 -DE/DX = 0.0 ! ! D64 D(20,7,9,10) 143.7035 -DE/DX = 0.0 ! ! D65 D(20,7,9,19) 0.0032 -DE/DX = 0.0 ! ! D66 D(2,7,20,21) -109.4766 -DE/DX = 0.0 ! ! D67 D(8,7,20,21) 154.409 -DE/DX = 0.0 ! ! D68 D(9,7,20,21) 5.6336 -DE/DX = 0.0 ! ! D69 D(3,9,19,21) 109.4513 -DE/DX = 0.0 ! ! D70 D(7,9,19,21) -5.6383 -DE/DX = 0.0 ! ! D71 D(10,9,19,21) -154.4496 -DE/DX = 0.0 ! ! D72 D(3,13,14,22) -101.5072 -DE/DX = 0.0 ! ! D73 D(15,13,14,22) 142.7701 -DE/DX = 0.0 ! ! D74 D(16,13,14,22) 24.0584 -DE/DX = 0.0 ! ! D75 D(3,13,16,2) 0.0192 -DE/DX = 0.0 ! ! D76 D(3,13,16,17) 123.7773 -DE/DX = 0.0 ! ! D77 D(3,13,16,18) -119.6802 -DE/DX = 0.0 ! ! D78 D(14,13,16,2) -123.7366 -DE/DX = 0.0 ! ! D79 D(14,13,16,17) 0.0215 -DE/DX = 0.0 ! ! D80 D(14,13,16,18) 116.564 -DE/DX = 0.0 ! ! D81 D(15,13,16,2) 119.724 -DE/DX = 0.0 ! ! D82 D(15,13,16,17) -116.5179 -DE/DX = 0.0 ! ! D83 D(15,13,16,18) 0.0246 -DE/DX = 0.0 ! ! D84 D(13,14,22,21) 72.6175 -DE/DX = 0.0 ! ! D85 D(9,19,21,20) 9.0247 -DE/DX = 0.0 ! ! D86 D(9,19,21,22) -110.4733 -DE/DX = 0.0 ! ! D87 D(9,19,21,23) 128.3468 -DE/DX = 0.0 ! ! D88 D(7,20,21,19) -9.0226 -DE/DX = 0.0 ! ! D89 D(7,20,21,22) 110.4718 -DE/DX = 0.0 ! ! D90 D(7,20,21,23) -128.3419 -DE/DX = 0.0 ! ! D91 D(19,21,22,14) 27.6655 -DE/DX = 0.0 ! ! D92 D(20,21,22,14) -90.2956 -DE/DX = 0.0 ! ! D93 D(23,21,22,14) 148.6804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RB3LYP|6-31G(d)|C9H12O2|BT1215|04- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.114404616,0.7376405592,-0.630 5218045|C,1.1620422972,1.3709685757,0.1534577186|C,1.1878848984,-1.357 190239,0.0890551589|C,2.1275922323,-0.669655318,-0.6638351658|H,2.6785 445184,1.301146287,-1.3711966743|H,2.7018873039,-1.1868160203,-1.43007 85099|C,-0.741772417,0.7106015471,-0.9860878193|H,-0.4641167576,1.3822 346956,-1.7812948314|C,-0.7292424363,-0.6781530962,-1.0192738813|H,-0. 4393549052,-1.3061271798,-1.845166639|H,1.0961193792,-2.4357077294,-0. 0311571408|H,1.0501362069,2.4520792239,0.0845033535|C,0.7290004525,-0. 8074564869,1.424255849|H,-0.2514635419,-1.2271274072,1.6748382246|H,1. 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... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 9 minutes 37.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 19:59:05 2018.