Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7536. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYM_EXO.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62824 0.70061 -0.99605 O -1.69747 1.165 -0.19858 C -2.36135 -0.00016 0.35911 C -0.62822 -0.70025 -0.99637 H -0.36813 1.41681 -1.75214 H -2.21835 -0.00034 1.44732 H -3.40332 -0.00019 0.01223 H -0.36799 -1.41625 -1.75258 O -1.69728 -1.16505 -0.19896 C 1.09392 1.35484 0.10138 C 2.02336 0.70356 -0.70234 C 2.02358 -0.70277 -0.70275 C 1.09443 -1.3548 0.10065 C 0.70334 -0.7709 1.43423 C 0.70296 0.77006 1.43463 H 0.93451 2.42873 0.00891 H 2.61798 1.24898 -1.42823 H 2.6183 -1.24756 -1.42903 H 0.93515 -2.42863 0.00743 H -0.28794 -1.16108 1.741 H 1.42147 1.14182 2.19484 H -0.28855 1.15961 1.74145 H 1.42217 -1.14269 2.19414 Add virtual bond connecting atoms C10 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C13 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H20 and H6 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H6 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4124 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4009 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.1443 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4524 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0982 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4524 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(4,13) 2.1446 calculate D2E/DX2 analytically ! ! R12 R(6,20) 2.2716 calculate D2E/DX2 analytically ! ! R13 R(6,22) 2.2707 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3907 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5074 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4063 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3906 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0853 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5074 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0896 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.541 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(14,23) 1.1101 calculate D2E/DX2 analytically ! ! R26 R(15,21) 1.1101 calculate D2E/DX2 analytically ! ! R27 R(15,22) 1.1086 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.2039 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.2088 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 102.6331 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 131.8391 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 107.7701 calculate D2E/DX2 analytically ! ! A6 A(5,1,10) 87.8401 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.4021 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 108.7405 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 108.2061 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 106.6725 calculate D2E/DX2 analytically ! ! A11 A(6,3,7) 115.8996 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 108.7396 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 108.2061 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 131.8502 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 109.2053 calculate D2E/DX2 analytically ! ! A16 A(1,4,13) 107.7641 calculate D2E/DX2 analytically ! ! A17 A(8,4,9) 111.2072 calculate D2E/DX2 analytically ! ! A18 A(8,4,13) 87.8249 calculate D2E/DX2 analytically ! ! A19 A(9,4,13) 102.6361 calculate D2E/DX2 analytically ! ! A20 A(3,6,20) 103.8269 calculate D2E/DX2 analytically ! ! A21 A(3,6,22) 103.8322 calculate D2E/DX2 analytically ! ! A22 A(20,6,22) 61.4487 calculate D2E/DX2 analytically ! ! A23 A(3,9,4) 107.4026 calculate D2E/DX2 analytically ! ! A24 A(1,10,11) 95.6297 calculate D2E/DX2 analytically ! ! A25 A(1,10,15) 97.2381 calculate D2E/DX2 analytically ! ! A26 A(1,10,16) 98.0343 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.1863 calculate D2E/DX2 analytically ! ! A28 A(11,10,16) 120.6839 calculate D2E/DX2 analytically ! ! A29 A(15,10,16) 114.8003 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 117.9427 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 121.154 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 120.1491 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 117.9433 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 120.148 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 121.1545 calculate D2E/DX2 analytically ! ! A36 A(4,13,12) 95.6278 calculate D2E/DX2 analytically ! ! A37 A(4,13,14) 97.2335 calculate D2E/DX2 analytically ! ! A38 A(4,13,19) 98.0249 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 120.1868 calculate D2E/DX2 analytically ! ! A40 A(12,13,19) 120.6865 calculate D2E/DX2 analytically ! ! A41 A(14,13,19) 114.8038 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.8076 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 109.9053 calculate D2E/DX2 analytically ! ! A44 A(13,14,23) 107.9302 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 110.5894 calculate D2E/DX2 analytically ! ! A46 A(15,14,23) 109.5659 calculate D2E/DX2 analytically ! ! A47 A(20,14,23) 105.7652 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 112.8076 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 107.9321 calculate D2E/DX2 analytically ! ! A50 A(10,15,22) 109.9035 calculate D2E/DX2 analytically ! ! A51 A(14,15,21) 109.5663 calculate D2E/DX2 analytically ! ! A52 A(14,15,22) 110.5899 calculate D2E/DX2 analytically ! ! A53 A(21,15,22) 105.7641 calculate D2E/DX2 analytically ! ! A54 A(6,20,14) 122.9739 calculate D2E/DX2 analytically ! ! A55 A(6,22,15) 123.0082 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 2.0831 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 155.3138 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -112.0758 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 145.7067 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) -0.0088 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,13) -110.793 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.0118 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -145.7037 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,13) 103.5121 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,8) -103.5104 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,9) 110.7741 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,13) -0.0101 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) 173.4731 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,15) 52.0181 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,16) -64.4017 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,11) 58.271 calculate D2E/DX2 analytically ! ! D17 D(4,1,10,15) -63.184 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,16) -179.6038 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,11) -75.2698 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,15) 163.2752 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,16) 46.8554 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,6) 113.8261 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -119.5083 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,9) -3.2871 calculate D2E/DX2 analytically ! ! D25 D(2,3,6,20) -89.6477 calculate D2E/DX2 analytically ! ! D26 D(2,3,6,22) -26.1548 calculate D2E/DX2 analytically ! ! D27 D(7,3,6,20) 148.2453 calculate D2E/DX2 analytically ! ! D28 D(7,3,6,22) -148.2618 calculate D2E/DX2 analytically ! ! D29 D(9,3,6,20) 26.1389 calculate D2E/DX2 analytically ! ! D30 D(9,3,6,22) 89.6318 calculate D2E/DX2 analytically ! ! D31 D(2,3,9,4) 3.2819 calculate D2E/DX2 analytically ! ! D32 D(6,3,9,4) -113.8319 calculate D2E/DX2 analytically ! ! D33 D(7,3,9,4) 119.5031 calculate D2E/DX2 analytically ! ! D34 D(1,4,9,3) -2.0691 calculate D2E/DX2 analytically ! ! D35 D(8,4,9,3) -155.3203 calculate D2E/DX2 analytically ! ! D36 D(13,4,9,3) 112.0851 calculate D2E/DX2 analytically ! ! D37 D(1,4,13,12) -58.2542 calculate D2E/DX2 analytically ! ! D38 D(1,4,13,14) 63.1999 calculate D2E/DX2 analytically ! ! D39 D(1,4,13,19) 179.6203 calculate D2E/DX2 analytically ! ! D40 D(8,4,13,12) 75.2909 calculate D2E/DX2 analytically ! ! D41 D(8,4,13,14) -163.255 calculate D2E/DX2 analytically ! ! D42 D(8,4,13,19) -46.8346 calculate D2E/DX2 analytically ! ! D43 D(9,4,13,12) -173.4569 calculate D2E/DX2 analytically ! ! D44 D(9,4,13,14) -52.0028 calculate D2E/DX2 analytically ! ! D45 D(9,4,13,19) 64.4176 calculate D2E/DX2 analytically ! ! D46 D(3,6,20,14) 69.2968 calculate D2E/DX2 analytically ! ! D47 D(22,6,20,14) -29.1205 calculate D2E/DX2 analytically ! ! D48 D(3,6,22,15) -69.2823 calculate D2E/DX2 analytically ! ! D49 D(20,6,22,15) 29.1263 calculate D2E/DX2 analytically ! ! D50 D(1,10,11,12) -66.4624 calculate D2E/DX2 analytically ! ! D51 D(1,10,11,17) 103.6018 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,12) 35.2972 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,17) -154.6387 calculate D2E/DX2 analytically ! ! D54 D(16,10,11,12) -169.277 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,17) 0.7871 calculate D2E/DX2 analytically ! ! D56 D(1,10,15,14) 67.2341 calculate D2E/DX2 analytically ! ! D57 D(1,10,15,21) -171.572 calculate D2E/DX2 analytically ! ! D58 D(1,10,15,22) -56.6833 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,14) -33.6182 calculate D2E/DX2 analytically ! ! D60 D(11,10,15,21) 87.5757 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,22) -157.5356 calculate D2E/DX2 analytically ! ! D62 D(16,10,15,14) 169.5843 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,21) -69.2218 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,22) 45.6669 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) -0.0053 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,18) 170.1628 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,13) -170.1732 calculate D2E/DX2 analytically ! ! D68 D(17,11,12,18) -0.0051 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,4) 66.4599 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,14) -35.2932 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,19) 169.2627 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,4) -103.6043 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,14) 154.6426 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,19) -0.8015 calculate D2E/DX2 analytically ! ! D75 D(4,13,14,15) -67.2201 calculate D2E/DX2 analytically ! ! D76 D(4,13,14,20) 56.6979 calculate D2E/DX2 analytically ! ! D77 D(4,13,14,23) 171.5877 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,15) 33.6272 calculate D2E/DX2 analytically ! ! D79 D(12,13,14,20) 157.5452 calculate D2E/DX2 analytically ! ! D80 D(12,13,14,23) -87.565 calculate D2E/DX2 analytically ! ! D81 D(19,13,14,15) -169.5583 calculate D2E/DX2 analytically ! ! D82 D(19,13,14,20) -45.6402 calculate D2E/DX2 analytically ! ! D83 D(19,13,14,23) 69.2496 calculate D2E/DX2 analytically ! ! D84 D(13,14,15,10) -0.0067 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,21) -120.2673 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,22) 123.5315 calculate D2E/DX2 analytically ! ! D87 D(20,14,15,10) -123.5467 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,21) 116.1926 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,22) -0.0086 calculate D2E/DX2 analytically ! ! D90 D(23,14,15,10) 120.2513 calculate D2E/DX2 analytically ! ! D91 D(23,14,15,21) -0.0094 calculate D2E/DX2 analytically ! ! D92 D(23,14,15,22) -116.2106 calculate D2E/DX2 analytically ! ! D93 D(13,14,20,6) -98.657 calculate D2E/DX2 analytically ! ! D94 D(15,14,20,6) 26.5426 calculate D2E/DX2 analytically ! ! D95 D(23,14,20,6) 145.0832 calculate D2E/DX2 analytically ! ! D96 D(10,15,22,6) 98.648 calculate D2E/DX2 analytically ! ! D97 D(14,15,22,6) -26.5507 calculate D2E/DX2 analytically ! ! D98 D(21,15,22,6) -145.0913 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628242 0.700612 -0.996052 2 8 0 -1.697467 1.164999 -0.198577 3 6 0 -2.361353 -0.000164 0.359110 4 6 0 -0.628223 -0.700252 -0.996366 5 1 0 -0.368133 1.416811 -1.752140 6 1 0 -2.218347 -0.000339 1.447322 7 1 0 -3.403319 -0.000190 0.012230 8 1 0 -0.367989 -1.416247 -1.752577 9 8 0 -1.697279 -1.165048 -0.198959 10 6 0 1.093923 1.354841 0.101380 11 6 0 2.023363 0.703563 -0.702338 12 6 0 2.023575 -0.702766 -0.702752 13 6 0 1.094431 -1.354797 0.100647 14 6 0 0.703340 -0.770901 1.434232 15 6 0 0.702961 0.770062 1.434629 16 1 0 0.934512 2.428730 0.008908 17 1 0 2.617983 1.248984 -1.428229 18 1 0 2.618304 -1.247564 -1.429028 19 1 0 0.935147 -2.428625 0.007426 20 1 0 -0.287937 -1.161082 1.741004 21 1 0 1.421474 1.141821 2.194836 22 1 0 -0.288552 1.159607 1.741453 23 1 0 1.422165 -1.142693 2.194135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412396 0.000000 3 C 2.308945 1.452365 0.000000 4 C 1.400864 2.293232 2.308934 0.000000 5 H 1.073437 2.060120 3.230808 2.262918 0.000000 6 H 2.998307 2.082862 1.097568 2.998330 3.958303 7 H 3.034602 2.076544 1.098189 3.034553 3.785928 8 H 2.262997 3.293214 3.230791 1.073418 2.833058 9 O 2.293226 2.330047 1.452374 1.412365 3.293174 10 C 2.144347 2.813871 3.720403 2.897282 2.361564 11 C 2.667824 3.783024 4.565921 3.014640 2.707408 12 C 3.014569 4.193911 4.566048 2.668005 3.363642 13 C 2.897422 3.772745 3.720790 2.144622 3.640566 14 C 3.137633 3.489649 3.338003 2.772338 4.010873 15 C 2.772208 2.930084 3.337665 3.137453 3.423598 16 H 2.537427 2.927009 4.109123 3.639127 2.412914 17 H 3.320462 4.488007 5.435875 3.811021 3.008317 18 H 3.810895 5.095130 5.436031 3.320645 4.015234 19 H 3.639131 4.459510 4.109503 2.537518 4.425154 20 H 3.327640 3.340569 2.748894 2.796668 4.342121 21 H 3.818084 3.931508 4.357040 4.216428 4.342457 22 H 2.796426 2.397663 2.748171 3.327177 3.503952 23 H 4.216543 4.558796 4.357488 3.818264 5.032824 6 7 8 9 10 6 H 0.000000 7 H 1.861088 0.000000 8 H 3.958279 3.785893 0.000000 9 O 2.082859 2.076552 2.060059 0.000000 10 C 3.823507 4.697791 3.640504 3.772380 0.000000 11 C 4.807143 5.518583 3.363802 4.193838 1.390678 12 C 4.807299 5.518695 2.707539 3.783156 2.396795 13 C 3.823949 4.698141 2.361543 2.814145 2.709638 14 C 3.021621 4.413698 3.423444 2.930126 2.539257 15 C 3.021212 4.413394 4.010631 3.489185 1.507438 16 H 4.232013 4.971563 4.425289 4.459235 1.089587 17 H 5.763652 6.315967 4.015556 5.095110 2.161867 18 H 5.763866 6.316099 3.008502 4.488222 3.382070 19 H 4.232540 4.971882 2.412609 2.927266 3.787961 20 H 2.271576 3.747257 3.503802 2.397857 3.305718 21 H 3.887365 5.417249 5.032689 4.558346 2.129607 22 H 2.270704 3.746614 4.341610 3.339720 2.153879 23 H 3.887934 5.417686 4.342352 3.931708 3.274911 11 12 13 14 15 11 C 0.000000 12 C 1.406329 0.000000 13 C 2.396778 1.390648 0.000000 14 C 2.912291 2.512840 1.507427 0.000000 15 C 2.512869 2.912326 2.539248 1.540963 0.000000 16 H 2.160479 3.390986 3.788016 3.510360 2.199426 17 H 1.085345 2.165402 3.382063 3.992427 3.477446 18 H 2.165394 1.085350 2.161850 3.477435 3.992479 19 H 3.390956 2.160467 1.089572 2.199445 3.510330 20 H 3.845638 3.394862 2.153889 1.108594 2.192045 21 H 2.991314 3.487269 3.275009 2.180078 1.110126 22 H 3.394855 3.845582 3.305619 2.192053 1.108596 23 H 3.487070 2.991184 2.129575 1.110131 2.180077 16 17 18 19 20 16 H 0.000000 17 H 2.508234 0.000000 18 H 4.291614 2.496548 0.000000 19 H 4.857355 4.291602 2.508251 0.000000 20 H 4.169087 4.929181 4.301490 2.471415 0.000000 21 H 2.582934 3.817030 4.502661 4.215372 2.903689 22 H 2.471492 4.301490 4.929121 4.168896 2.320689 23 H 4.215221 4.502402 3.816943 2.583119 1.769213 21 22 23 21 H 0.000000 22 H 1.769198 0.000000 23 H 2.284514 2.903801 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628242 0.700612 -0.996052 2 8 0 -1.697467 1.164999 -0.198577 3 6 0 -2.361353 -0.000164 0.359110 4 6 0 -0.628223 -0.700252 -0.996366 5 1 0 -0.368133 1.416811 -1.752140 6 1 0 -2.218347 -0.000339 1.447322 7 1 0 -3.403319 -0.000190 0.012230 8 1 0 -0.367989 -1.416247 -1.752577 9 8 0 -1.697279 -1.165048 -0.198959 10 6 0 1.093923 1.354841 0.101380 11 6 0 2.023363 0.703563 -0.702338 12 6 0 2.023575 -0.702766 -0.702752 13 6 0 1.094431 -1.354797 0.100647 14 6 0 0.703340 -0.770901 1.434232 15 6 0 0.702961 0.770062 1.434629 16 1 0 0.934512 2.428730 0.008908 17 1 0 2.617983 1.248984 -1.428229 18 1 0 2.618304 -1.247564 -1.429028 19 1 0 0.935147 -2.428625 0.007426 20 1 0 -0.287937 -1.161082 1.741004 21 1 0 1.421474 1.141821 2.194836 22 1 0 -0.288552 1.159607 1.741453 23 1 0 1.422165 -1.142693 2.194135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000422 1.0977889 1.0231683 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.187205198858 1.323964504625 -1.882265309749 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.187205198858 1.323964504625 -1.882265309749 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.187205198858 1.323964504625 -1.882265309749 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.187205198858 1.323964504625 -1.882265309749 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.207747692318 2.201528595371 -0.375255961927 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 O2 Shell 6 SP 3 bf 17 - 20 -3.207747692318 2.201528595371 -0.375255961927 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 O2 Shell 7 SP 1 bf 21 - 24 -3.207747692318 2.201528595371 -0.375255961927 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.207747692318 2.201528595371 -0.375255961927 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.462310242589 -0.000310473477 0.678619735944 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 -4.462310242589 -0.000310473477 0.678619735944 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 -4.462310242589 -0.000310473477 0.678619735944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.462310242589 -0.000310473477 0.678619735944 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.187169085843 -1.323284804791 -1.882858683755 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.187169085843 -1.323284804791 -1.882858683755 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.187169085843 -1.323284804791 -1.882858683755 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.187169085843 -1.323284804791 -1.882858683755 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.695670530613 2.677384509933 -3.311064562111 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.695670530613 2.677384509933 -3.311064562111 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.192068067204 -0.000641154295 2.735042390464 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 -4.192068067204 -0.000641154295 2.735042390464 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -6.431340622364 -0.000359761231 0.023111534969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -6.431340622364 -0.000359761231 0.023111534969 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.695397988954 -2.676319228626 -3.311890372431 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.695397988954 -2.676319228626 -3.311890372431 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.207392077475 -2.201622111352 -0.375977837309 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 O9 Shell 26 SP 3 bf 70 - 73 -3.207392077475 -2.201622111352 -0.375977837309 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 O9 Shell 27 SP 1 bf 74 - 77 -3.207392077475 -2.201622111352 -0.375977837309 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.207392077475 -2.201622111352 -0.375977837309 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.067214909541 2.560278398793 0.191580619715 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.067214909541 2.560278398793 0.191580619715 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.067214909541 2.560278398793 0.191580619715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.067214909541 2.560278398793 0.191580619715 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.823602063293 1.329541480568 -1.327226288355 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.823602063293 1.329541480568 -1.327226288355 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.823602063293 1.329541480568 -1.327226288355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.823602063293 1.329541480568 -1.327226288355 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 3.824002894265 -1.328035182136 -1.328008634974 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 3.824002894265 -1.328035182136 -1.328008634974 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 3.824002894265 -1.328035182136 -1.328008634974 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 3.824002894265 -1.328035182136 -1.328008634974 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.068175293167 -2.560195340392 0.190195450460 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 42 SP 3 bf 130 - 133 2.068175293167 -2.560195340392 0.190195450460 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 43 SP 1 bf 134 - 137 2.068175293167 -2.560195340392 0.190195450460 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.068175293167 -2.560195340392 0.190195450460 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.329120323342 -1.456791868435 2.710305875384 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 C14 Shell 46 SP 3 bf 145 - 148 1.329120323342 -1.456791868435 2.710305875384 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 C14 Shell 47 SP 1 bf 149 - 152 1.329120323342 -1.456791868435 2.710305875384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.329120323342 -1.456791868435 2.710305875384 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.328403888095 1.455206182419 2.711056096659 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.328403888095 1.455206182419 2.711056096659 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.328403888095 1.455206182419 2.711056096659 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.328403888095 1.455206182419 2.711056096659 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 1.765971617352 4.589634482217 0.016833864755 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 1.765971617352 4.589634482217 0.016833864755 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 4.947270935360 2.360237886074 -2.698961480682 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 4.947270935360 2.360237886074 -2.698961480682 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 4.947877908527 -2.357554111481 -2.700471371862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 4.947877908527 -2.357554111481 -2.700471371862 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 1.767172315426 -4.589436197892 0.014033290626 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 1.767172315426 -4.589436197892 0.014033290626 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.544121670491 -2.194127248030 3.290020940622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.544121670491 -2.194127248030 3.290020940622 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.686196625756 2.157728986651 4.147639130962 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.686196625756 2.157728986651 4.147639130962 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.545284197002 2.191339401479 3.290869427656 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 -0.545284197002 2.191339401479 3.290869427656 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.687502766075 -2.159376819989 4.146314432943 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 2.687502766075 -2.159376819989 4.146314432943 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 660.4896571495 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= 8.06D-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) = -500.481866871 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0094 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= 1.57D-01 2.29D-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= 3.47D-02 4.49D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-06 1.28D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-09 4.69D-06. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 385 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 -- -19.17044 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54441 0.55283 0.56183 0.57468 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63676 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00793 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09869 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18865 1.22328 1.23676 1.28180 1.29232 Alpha virt. eigenvalues -- 1.37840 1.37965 1.42829 1.44448 1.45099 Alpha virt. eigenvalues -- 1.48260 1.50280 1.51871 1.53107 1.62215 Alpha virt. eigenvalues -- 1.64708 1.66556 1.71389 1.73664 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85593 1.86279 1.89938 Alpha virt. eigenvalues -- 1.91561 1.93143 1.96922 1.98778 1.99396 Alpha virt. eigenvalues -- 2.00538 2.02754 2.03240 2.05749 2.10419 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16379 2.21805 2.24014 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30436 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38543 2.40983 2.41150 2.44514 2.45768 Alpha virt. eigenvalues -- 2.48407 2.52543 2.54763 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69127 2.69856 2.70413 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83400 2.84917 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11852 3.14239 4.01454 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37384 4.41237 4.46799 Alpha virt. eigenvalues -- 4.51207 4.67793 4.94099 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00001 0.00001 -0.00014 0.70578 -0.69874 2 2S 0.00001 0.00027 -0.00042 0.03489 -0.03574 3 2PX 0.00010 -0.00023 -0.00001 -0.00033 0.00027 4 2PY -0.00002 0.00015 0.00013 0.00018 0.00017 5 2PZ -0.00007 0.00018 0.00001 0.00059 -0.00071 6 3S 0.00071 -0.00204 0.00097 -0.00807 0.02197 7 3PX -0.00062 0.00085 -0.00065 -0.00011 -0.00052 8 3PY 0.00018 -0.00069 -0.00051 -0.00063 -0.00572 9 3PZ 0.00056 -0.00071 0.00076 -0.00115 0.00433 10 4XX -0.00007 0.00013 0.00006 -0.00639 0.00603 11 4YY -0.00012 0.00007 -0.00004 -0.00641 0.00568 12 4ZZ -0.00004 0.00006 -0.00005 -0.00634 0.00592 13 4XY 0.00000 -0.00009 0.00004 -0.00008 -0.00006 14 4XZ 0.00004 -0.00008 -0.00016 -0.00016 0.00012 15 4YZ 0.00001 0.00008 0.00000 -0.00011 0.00002 16 2 O 1S -0.25533 0.95932 -0.00008 -0.00005 0.00016 17 2S -0.00655 0.02486 -0.00007 -0.00003 0.00050 18 2PX -0.00005 0.00019 0.00008 -0.00008 0.00004 19 2PY 0.00023 -0.00083 0.00000 -0.00003 -0.00003 20 2PZ 0.00005 -0.00013 -0.00006 0.00006 -0.00002 21 3S -0.00353 0.01257 0.00167 0.00072 -0.00465 22 3PX -0.00020 0.00035 -0.00058 0.00051 -0.00092 23 3PY 0.00001 -0.00037 0.00011 0.00052 0.00057 24 3PZ 0.00005 -0.00013 0.00044 -0.00018 0.00017 25 4XX 0.00214 -0.00793 -0.00017 -0.00020 0.00037 26 4YY 0.00211 -0.00802 -0.00050 -0.00007 0.00044 27 4ZZ 0.00214 -0.00793 -0.00007 -0.00015 0.00042 28 4XY 0.00001 -0.00001 -0.00018 0.00006 -0.00013 29 4XZ 0.00001 0.00005 0.00018 0.00029 -0.00034 30 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 31 3 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 32 2S 0.00013 0.00023 0.04855 -0.00060 0.00000 33 2PX 0.00009 0.00015 0.00076 0.00006 0.00000 34 2PY -0.00034 0.00019 0.00000 0.00000 0.00013 35 2PZ -0.00009 -0.00015 -0.00052 -0.00005 0.00000 36 3S -0.00139 -0.00240 -0.01409 0.00255 0.00001 37 3PX -0.00025 -0.00043 -0.00091 0.00117 0.00001 38 3PY 0.00090 -0.00052 0.00000 0.00000 0.00010 39 3PZ 0.00023 0.00040 0.00027 -0.00089 -0.00001 40 4XX 0.00007 0.00012 -0.00870 0.00008 0.00000 41 4YY 0.00022 0.00038 -0.00878 -0.00001 0.00000 42 4ZZ 0.00006 0.00010 -0.00871 -0.00004 0.00000 43 4XY -0.00015 0.00009 0.00000 0.00000 0.00000 44 4XZ -0.00006 -0.00010 0.00003 -0.00022 0.00000 45 4YZ 0.00015 -0.00009 0.00000 0.00000 0.00002 46 4 C 1S 0.00001 0.00000 -0.00014 0.69836 0.70615 47 2S 0.00023 0.00014 -0.00042 0.03451 0.03611 48 2PX -0.00026 -0.00003 -0.00001 -0.00033 -0.00027 49 2PY -0.00014 -0.00005 -0.00013 -0.00018 0.00017 50 2PZ 0.00019 0.00003 0.00001 0.00058 0.00072 51 3S -0.00212 -0.00040 0.00097 -0.00783 -0.02205 52 3PX 0.00105 -0.00011 -0.00065 -0.00011 0.00052 53 3PY 0.00069 0.00019 0.00051 0.00069 -0.00572 54 3PZ -0.00090 0.00014 0.00075 -0.00110 -0.00435 55 4XX 0.00014 0.00001 0.00006 -0.00633 -0.00610 56 4YY 0.00012 -0.00007 -0.00004 -0.00635 -0.00575 57 4ZZ 0.00007 -0.00001 -0.00005 -0.00628 -0.00599 58 4XY 0.00008 0.00004 -0.00004 0.00008 -0.00005 59 4XZ -0.00009 0.00000 -0.00016 -0.00016 -0.00012 60 4YZ -0.00007 -0.00005 0.00000 0.00011 0.00002 61 5 H 1S 0.00002 0.00013 0.00006 -0.00022 0.00016 62 2S 0.00007 0.00009 0.00033 0.00146 -0.00017 63 6 H 1S 0.00006 0.00010 -0.00008 -0.00011 0.00000 64 2S 0.00011 0.00019 0.00274 0.00000 0.00000 65 7 H 1S 0.00009 0.00015 -0.00018 -0.00010 0.00000 66 2S 0.00006 0.00010 0.00246 0.00002 0.00000 67 8 H 1S 0.00010 0.00008 0.00006 -0.00022 -0.00016 68 2S 0.00005 0.00011 0.00033 0.00145 0.00018 69 9 O 1S 0.95931 0.25534 -0.00008 -0.00005 -0.00016 70 2S 0.02483 0.00668 -0.00007 -0.00002 -0.00050 71 2PX 0.00019 0.00005 0.00008 -0.00008 -0.00004 72 2PY 0.00084 0.00021 0.00000 0.00003 -0.00003 73 2PZ -0.00014 -0.00002 -0.00006 0.00006 0.00002 74 3S 0.01267 0.00319 0.00167 0.00067 0.00466 75 3PX 0.00041 0.00000 -0.00058 0.00049 0.00093 76 3PY 0.00033 0.00018 -0.00011 -0.00053 0.00056 77 3PZ -0.00014 -0.00002 0.00044 -0.00018 -0.00017 78 4XX -0.00794 -0.00209 -0.00017 -0.00020 -0.00038 79 4YY -0.00801 -0.00216 -0.00050 -0.00006 -0.00044 80 4ZZ -0.00794 -0.00208 -0.00007 -0.00015 -0.00042 81 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 82 4XZ 0.00004 0.00003 0.00018 0.00029 0.00034 83 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 84 10 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 85 2S 0.00007 -0.00014 0.00018 -0.00047 0.00108 86 2PX 0.00000 -0.00005 -0.00003 0.00004 0.00002 87 2PY 0.00001 0.00001 -0.00006 0.00007 -0.00013 88 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 89 3S -0.00083 0.00114 -0.00118 0.00190 -0.00513 90 3PX 0.00003 0.00026 0.00025 -0.00103 0.00110 91 3PY 0.00039 -0.00052 0.00082 -0.00046 0.00183 92 3PZ -0.00008 -0.00034 -0.00040 -0.00009 0.00005 93 4XX -0.00002 0.00004 0.00005 -0.00003 0.00008 94 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 95 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 96 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 97 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 98 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 99 11 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 100 2S -0.00006 0.00011 -0.00008 -0.00018 0.00011 101 2PX 0.00000 0.00001 0.00001 0.00007 -0.00004 102 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 103 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 104 3S 0.00079 -0.00120 0.00029 0.00046 0.00133 105 3PX -0.00037 0.00047 -0.00030 -0.00004 -0.00070 106 3PY -0.00024 -0.00002 -0.00026 0.00012 -0.00044 107 3PZ 0.00027 -0.00027 0.00022 -0.00008 0.00075 108 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 109 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 110 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 111 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 112 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 113 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 114 12 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 115 2S 0.00013 0.00000 -0.00008 -0.00017 -0.00011 116 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 117 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 118 2PZ -0.00002 -0.00001 0.00001 0.00001 -0.00003 119 3S -0.00143 0.00009 0.00029 0.00047 -0.00133 120 3PX 0.00059 -0.00009 -0.00030 -0.00005 0.00070 121 3PY -0.00010 0.00022 0.00026 -0.00011 -0.00044 122 3PZ -0.00036 0.00010 0.00022 -0.00007 -0.00075 123 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 124 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 125 4ZZ 0.00004 0.00001 -0.00003 -0.00011 -0.00005 126 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 127 4XZ 0.00003 0.00001 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0.00000 -0.00001 -0.00007 -0.00005 0.00002 148 2PZ -0.00006 -0.00001 0.00002 0.00021 0.00029 149 3S -0.00039 0.00064 0.00077 -0.00016 0.00023 150 3PX -0.00001 -0.00012 -0.00010 -0.00061 -0.00159 151 3PY -0.00038 0.00008 0.00001 0.00020 0.00098 152 3PZ 0.00057 -0.00019 -0.00057 -0.00026 -0.00039 153 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 154 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 155 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 156 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 157 4XZ 0.00004 0.00000 -0.00003 0.00001 0.00000 158 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 159 15 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 160 2S -0.00009 0.00000 -0.00010 -0.00016 0.00035 161 2PX 0.00004 -0.00003 0.00009 0.00013 -0.00014 162 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 163 2PZ 0.00002 -0.00005 0.00002 0.00021 -0.00029 164 3S 0.00075 -0.00002 0.00078 -0.00015 -0.00023 165 3PX -0.00010 -0.00007 -0.00010 -0.00063 0.00159 166 3PY -0.00026 0.00029 -0.00001 -0.00021 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102 2PY 0.74642 103 2PZ 0.67728 104 3S 0.50064 105 3PX 0.30130 106 3PY 0.20195 107 3PZ 0.31649 108 4XX -0.00998 109 4YY 0.00140 110 4ZZ -0.00733 111 4XY 0.00900 112 4XZ 0.00562 113 4YZ 0.00981 114 12 C 1S 1.99197 115 2S 0.70230 116 2PX 0.66077 117 2PY 0.74643 118 2PZ 0.67728 119 3S 0.50063 120 3PX 0.30135 121 3PY 0.20192 122 3PZ 0.31648 123 4XX -0.00998 124 4YY 0.00140 125 4ZZ -0.00732 126 4XY 0.00900 127 4XZ 0.00562 128 4YZ 0.00981 129 13 C 1S 1.99281 130 2S 0.70141 131 2PX 0.62540 132 2PY 0.72167 133 2PZ 0.68159 134 3S 0.60319 135 3PX 0.30466 136 3PY 0.25718 137 3PZ 0.25872 138 4XX -0.01401 139 4YY 0.01101 140 4ZZ -0.00501 141 4XY 0.00445 142 4XZ 0.00748 143 4YZ 0.00652 144 14 C 1S 1.99221 145 2S 0.68102 146 2PX 0.71910 147 2PY 0.68986 148 2PZ 0.69611 149 3S 0.58731 150 3PX 0.33865 151 3PY 0.26391 152 3PZ 0.28326 153 4XX 0.00486 154 4YY -0.00227 155 4ZZ -0.00064 156 4XY 0.00703 157 4XZ 0.00957 158 4YZ 0.00772 159 15 C 1S 1.99221 160 2S 0.68102 161 2PX 0.71910 162 2PY 0.68985 163 2PZ 0.69611 164 3S 0.58733 165 3PX 0.33866 166 3PY 0.26387 167 3PZ 0.28330 168 4XX 0.00486 169 4YY -0.00227 170 4ZZ -0.00063 171 4XY 0.00702 172 4XZ 0.00957 173 4YZ 0.00772 174 16 H 1S 0.53364 175 2S 0.33920 176 17 H 1S 0.53332 177 2S 0.35120 178 18 H 1S 0.53332 179 2S 0.35120 180 19 H 1S 0.53365 181 2S 0.33920 182 20 H 1S 0.52755 183 2S 0.32789 184 21 H 1S 0.52593 185 2S 0.33048 186 22 H 1S 0.52756 187 2S 0.32789 188 23 H 1S 0.52593 189 2S 0.33048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956507 0.209162 -0.052123 0.452956 0.382442 0.005195 2 O 0.209162 8.238497 0.246438 -0.032242 -0.037953 -0.047741 3 C -0.052123 0.246438 4.680553 -0.052129 0.005571 0.357226 4 C 0.452956 -0.032242 -0.052129 4.956465 -0.039912 0.005199 5 H 0.382442 -0.037953 0.005571 -0.039912 0.551277 -0.000368 6 H 0.005195 -0.047741 0.357226 0.005199 -0.000368 0.641511 7 H 0.003056 -0.037521 0.364830 0.003052 0.000111 -0.062045 8 H -0.039910 0.002415 0.005572 0.382448 -0.001044 -0.000368 9 O -0.032249 -0.040236 0.246431 0.209181 0.002415 -0.047737 10 C 0.159163 -0.021078 0.000315 -0.011955 -0.031336 0.000909 11 C -0.034473 0.001073 -0.000148 -0.032999 -0.006345 -0.000070 12 C -0.032995 0.000992 -0.000148 -0.034425 0.002520 -0.000070 13 C -0.011946 -0.000630 0.000315 0.159121 0.001796 0.000908 14 C -0.018633 0.001086 -0.000420 -0.009652 0.000292 0.000555 15 C -0.009658 -0.007171 -0.000420 -0.018641 0.001369 0.000555 16 H -0.014279 0.001400 -0.000094 0.001870 -0.001371 0.000011 17 H 0.001182 -0.000032 0.000000 -0.000002 0.000553 0.000000 18 H -0.000001 0.000002 0.000000 0.001183 0.000003 0.000000 19 H 0.001869 -0.000023 -0.000094 -0.014277 -0.000049 0.000011 20 H 0.001399 -0.000046 -0.000778 -0.012452 -0.000069 -0.001632 21 H 0.002675 0.000097 -0.000022 0.000377 -0.000098 0.000047 22 H -0.012457 0.016359 -0.000780 0.001400 0.000687 -0.001635 23 H 0.000377 -0.000035 -0.000022 0.002674 0.000006 0.000046 7 8 9 10 11 12 1 C 0.003056 -0.039910 -0.032249 0.159163 -0.034473 -0.032995 2 O -0.037521 0.002415 -0.040236 -0.021078 0.001073 0.000992 3 C 0.364830 0.005572 0.246431 0.000315 -0.000148 -0.000148 4 C 0.003052 0.382448 0.209181 -0.011955 -0.032999 -0.034425 5 H 0.000111 -0.001044 0.002415 -0.031336 -0.006345 0.002520 6 H -0.062045 -0.000368 -0.047737 0.000909 -0.000070 -0.000070 7 H 0.610355 0.000111 -0.037519 -0.000132 0.000013 0.000013 8 H 0.000111 0.551248 -0.037957 0.001796 0.002521 -0.006345 9 O -0.037519 -0.037957 8.238467 -0.000632 0.000993 0.001071 10 C -0.000132 0.001796 -0.000632 5.029742 0.511336 -0.044480 11 C 0.000013 0.002521 0.000993 0.511336 4.926742 0.551169 12 C 0.000013 -0.006345 0.001071 -0.044480 0.551169 4.926644 13 C -0.000132 -0.031320 -0.021067 -0.023854 -0.044497 0.511384 14 C 0.000098 0.001366 -0.007165 -0.035369 -0.030719 -0.021563 15 C 0.000098 0.000292 0.001088 0.375287 -0.021556 -0.030724 16 H 0.000001 -0.000049 -0.000023 0.363142 -0.041428 0.007152 17 H 0.000000 0.000003 0.000002 -0.053713 0.368704 -0.050671 18 H 0.000000 0.000552 -0.000032 0.006254 -0.050675 0.368704 19 H 0.000001 -0.001370 0.001399 0.000206 0.007152 -0.041432 20 H 0.000316 0.000686 0.016354 0.001753 0.000943 0.003918 21 H -0.000002 0.000006 -0.000035 -0.038342 -0.006111 0.002113 22 H 0.000316 -0.000069 -0.000047 -0.034015 0.003919 0.000943 23 H -0.000002 -0.000098 0.000097 0.002049 0.002114 -0.006114 13 14 15 16 17 18 1 C -0.011946 -0.018633 -0.009658 -0.014279 0.001182 -0.000001 2 O -0.000630 0.001086 -0.007171 0.001400 -0.000032 0.000002 3 C 0.000315 -0.000420 -0.000420 -0.000094 0.000000 0.000000 4 C 0.159121 -0.009652 -0.018641 0.001870 -0.000002 0.001183 5 H 0.001796 0.000292 0.001369 -0.001371 0.000553 0.000003 6 H 0.000908 0.000555 0.000555 0.000011 0.000000 0.000000 7 H -0.000132 0.000098 0.000098 0.000001 0.000000 0.000000 8 H -0.031320 0.001366 0.000292 -0.000049 0.000003 0.000552 9 O -0.021067 -0.007165 0.001088 -0.000023 0.000002 -0.000032 10 C -0.023854 -0.035369 0.375287 0.363142 -0.053713 0.006254 11 C -0.044497 -0.030719 -0.021556 -0.041428 0.368704 -0.050675 12 C 0.511384 -0.021563 -0.030724 0.007152 -0.050671 0.368704 13 C 5.029731 0.375299 -0.035368 0.000206 0.006255 -0.053714 14 C 0.375299 5.061481 0.339180 0.005444 -0.000188 0.005456 15 C -0.035368 0.339180 5.061532 -0.050001 0.005456 -0.000188 16 H 0.000206 0.005444 -0.050001 0.610282 -0.007466 -0.000136 17 H 0.006255 -0.000188 0.005456 -0.007466 0.622236 -0.007451 18 H -0.053714 0.005456 -0.000188 -0.000136 -0.007451 0.622242 19 H 0.363143 -0.050000 0.005444 -0.000004 -0.000136 -0.007466 20 H -0.034002 0.352029 -0.030478 -0.000175 0.000016 -0.000192 21 H 0.002049 -0.032920 0.372520 -0.000813 -0.000043 0.000006 22 H 0.001752 -0.030485 0.352018 -0.000701 -0.000192 0.000016 23 H -0.038354 0.372525 -0.032924 -0.000125 0.000006 -0.000043 19 20 21 22 23 1 C 0.001869 0.001399 0.002675 -0.012457 0.000377 2 O -0.000023 -0.000046 0.000097 0.016359 -0.000035 3 C -0.000094 -0.000778 -0.000022 -0.000780 -0.000022 4 C -0.014277 -0.012452 0.000377 0.001400 0.002674 5 H -0.000049 -0.000069 -0.000098 0.000687 0.000006 6 H 0.000011 -0.001632 0.000047 -0.001635 0.000046 7 H 0.000001 0.000316 -0.000002 0.000316 -0.000002 8 H -0.001370 0.000686 0.000006 -0.000069 -0.000098 9 O 0.001399 0.016354 -0.000035 -0.000047 0.000097 10 C 0.000206 0.001753 -0.038342 -0.034015 0.002049 11 C 0.007152 0.000943 -0.006111 0.003919 0.002114 12 C -0.041432 0.003918 0.002113 0.000943 -0.006114 13 C 0.363143 -0.034002 0.002049 0.001752 -0.038354 14 C -0.050000 0.352029 -0.032920 -0.030485 0.372525 15 C 0.005444 -0.030478 0.372520 0.352018 -0.032924 16 H -0.000004 -0.000175 -0.000813 -0.000701 -0.000125 17 H -0.000136 0.000016 -0.000043 -0.000192 0.000006 18 H -0.007466 -0.000192 0.000006 0.000016 -0.000043 19 H 0.610286 -0.000704 -0.000125 -0.000175 -0.000809 20 H -0.000704 0.608698 0.004662 -0.014025 -0.040775 21 H -0.000125 0.004662 0.604324 -0.040775 -0.013179 22 H -0.000175 -0.014025 -0.040775 0.608730 0.004663 23 H -0.000809 -0.040775 -0.013179 0.004663 0.604336 Mulliken charges: 1 1 C 0.082742 2 O -0.492813 3 C 0.199923 4 C 0.082759 5 H 0.169501 6 H 0.149492 7 H 0.154985 8 H 0.169511 9 O -0.492800 10 C -0.157046 11 C -0.107660 12 C -0.107658 13 C -0.157074 14 C -0.277696 15 C -0.277713 16 H 0.127154 17 H 0.115480 18 H 0.115480 19 H 0.127152 20 H 0.144556 21 H 0.143587 22 H 0.144551 23 H 0.143586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252243 2 O -0.492813 3 C 0.504400 4 C 0.252270 9 O -0.492800 10 C -0.029892 11 C 0.007820 12 C 0.007822 13 C -0.029922 14 C 0.010445 15 C 0.010425 APT charges: 1 1 C -0.365253 2 O -0.345484 3 C -0.539851 4 C -0.365247 5 H 0.517994 6 H 0.319918 7 H 0.630630 8 H 0.517994 9 O -0.345455 10 C -0.593006 11 C -0.484342 12 C -0.484284 13 C -0.592927 14 C -0.861258 15 C -0.861175 16 H 0.460255 17 H 0.584574 18 H 0.584572 19 H 0.460212 20 H 0.334949 21 H 0.546147 22 H 0.334896 23 H 0.546144 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.152741 2 O -0.345484 3 C 0.410697 4 C 0.152747 9 O -0.345455 10 C -0.132752 11 C 0.100231 12 C 0.100288 13 C -0.132715 14 C 0.019835 15 C 0.019867 Electronic spatial extent (au): = 1390.8616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3101 Y= -0.0001 Z= -0.2097 Tot= 0.3744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8580 YY= -66.1588 ZZ= -61.7282 XY= 0.0009 XZ= -2.6012 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2763 YY= -1.5772 ZZ= 2.8534 XY= 0.0009 XZ= -2.6012 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8787 YYY= 0.0036 ZZZ= -2.9519 XYY= 5.2696 XXY= -0.0033 XXZ= 1.4962 XZZ= -3.9432 YZZ= -0.0016 YYZ= -5.0901 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6110 YYYY= -454.7189 ZZZZ= -407.1467 XXXY= 0.0100 XXXZ= -19.5316 YYYX= 0.0025 YYYZ= 0.0015 ZZZX= 0.3736 ZZZY= 0.0066 XXYY= -253.5524 XXZZ= -216.4359 YYZZ= -137.9510 XXYZ= -0.0055 YYXZ= -3.5031 ZZXY= -0.0008 N-N= 6.604896571495D+02 E-N=-2.486033201526D+03 KE= 4.958094316300D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170437 29.026853 2 O -19.170429 29.026946 3 O -10.293253 15.889667 4 O -10.241241 15.882511 5 O -10.240713 15.893946 6 O -10.188201 15.891492 7 O -10.188176 15.884994 8 O -10.180508 15.882655 9 O -10.180311 15.889292 10 O -10.166795 15.876189 11 O -10.166283 15.886106 12 O -1.088072 2.283557 13 O -0.999382 2.767637 14 O -0.835084 1.394708 15 O -0.760559 1.677535 16 O -0.734137 1.497481 17 O -0.732313 1.513681 18 O -0.641314 1.900745 19 O -0.612374 1.610854 20 O -0.599430 1.542407 21 O -0.587122 1.401545 22 O -0.527542 1.247141 23 O -0.511451 1.103894 24 O -0.493562 1.049565 25 O -0.470952 1.359536 26 O -0.443155 1.027636 27 O -0.442926 1.608615 28 O -0.434991 1.690169 29 O -0.406476 1.392584 30 O -0.399566 1.219047 31 O -0.388388 1.811923 32 O -0.385879 1.223158 33 O -0.372179 1.422861 34 O -0.355786 1.385085 35 O -0.347156 2.473886 36 O -0.324462 1.482233 37 O -0.317521 1.405706 38 O -0.313655 1.774092 39 O -0.279439 1.502713 40 O -0.202597 1.352079 41 O -0.183882 1.751993 42 V 0.000735 1.510785 43 V 0.017742 1.637721 44 V 0.080534 0.954779 45 V 0.107048 1.041269 46 V 0.113916 1.991222 47 V 0.120984 0.961836 48 V 0.125975 1.514247 49 V 0.132781 1.334206 50 V 0.144517 1.273941 51 V 0.146384 1.254275 52 V 0.164473 1.925038 53 V 0.168396 1.646542 54 V 0.175844 1.299164 55 V 0.191582 1.262884 56 V 0.192286 1.997720 57 V 0.203076 1.233098 58 V 0.228772 1.228838 59 V 0.235371 1.167260 60 V 0.242939 1.427181 61 V 0.252970 1.464718 62 V 0.309579 1.689233 63 V 0.313848 1.508011 64 V 0.327889 1.919310 65 V 0.358486 2.545184 66 V 0.437472 1.981449 67 V 0.471553 1.808777 68 V 0.475913 1.813629 69 V 0.493245 1.677243 70 V 0.513320 2.067504 71 V 0.522678 1.954707 72 V 0.542354 2.475989 73 V 0.544413 1.920707 74 V 0.552829 1.951877 75 V 0.561826 2.277082 76 V 0.574676 2.142368 77 V 0.605500 2.269697 78 V 0.618993 1.980503 79 V 0.636761 1.989837 80 V 0.646218 2.490586 81 V 0.677814 2.473480 82 V 0.688266 2.500760 83 V 0.708622 2.479224 84 V 0.722639 2.480985 85 V 0.745055 2.569202 86 V 0.771354 2.526754 87 V 0.778577 2.228448 88 V 0.801057 2.668548 89 V 0.807654 2.458903 90 V 0.816151 2.575148 91 V 0.834043 2.514444 92 V 0.850863 2.703621 93 V 0.851669 2.261182 94 V 0.856989 2.778668 95 V 0.881762 2.806031 96 V 0.882716 2.627024 97 V 0.888649 2.727749 98 V 0.893904 2.460850 99 V 0.896011 2.577727 100 V 0.914005 2.683304 101 V 0.924716 2.584050 102 V 0.941919 2.582448 103 V 0.952607 2.695551 104 V 1.007931 2.239677 105 V 1.014816 2.432049 106 V 1.026736 2.835726 107 V 1.038010 2.336723 108 V 1.097704 3.176096 109 V 1.098688 2.941585 110 V 1.129618 2.461314 111 V 1.187419 2.701405 112 V 1.188651 3.037375 113 V 1.223275 2.411646 114 V 1.236756 2.496385 115 V 1.281796 2.619715 116 V 1.292322 2.575600 117 V 1.378402 2.658413 118 V 1.379653 2.833278 119 V 1.428294 2.612402 120 V 1.444480 2.590130 121 V 1.450988 2.632977 122 V 1.482600 2.611952 123 V 1.502795 2.854280 124 V 1.518709 2.815018 125 V 1.531067 2.760508 126 V 1.622150 2.793538 127 V 1.647081 2.765006 128 V 1.665560 2.877728 129 V 1.713893 2.911154 130 V 1.736640 2.905688 131 V 1.771976 2.929479 132 V 1.775580 3.074898 133 V 1.795620 3.099254 134 V 1.855929 3.224019 135 V 1.862787 3.107649 136 V 1.899383 3.317280 137 V 1.915607 3.229699 138 V 1.931435 3.860346 139 V 1.969224 3.391434 140 V 1.987779 3.402562 141 V 1.993960 3.617168 142 V 2.005383 3.415624 143 V 2.027537 3.666169 144 V 2.032399 3.533145 145 V 2.057485 3.452187 146 V 2.104194 3.470968 147 V 2.128638 3.540925 148 V 2.158761 3.709506 149 V 2.163790 3.695857 150 V 2.218047 3.479232 151 V 2.240141 3.498037 152 V 2.258268 3.596307 153 V 2.270199 3.522922 154 V 2.304356 3.965451 155 V 2.314270 3.629624 156 V 2.320757 3.612412 157 V 2.385429 3.744555 158 V 2.409832 3.825992 159 V 2.411498 3.714470 160 V 2.445143 3.898543 161 V 2.457683 3.856366 162 V 2.484069 3.901037 163 V 2.525432 3.951422 164 V 2.547630 4.030095 165 V 2.595618 4.300121 166 V 2.629202 4.423026 167 V 2.673309 4.227671 168 V 2.691272 4.250928 169 V 2.698565 4.367725 170 V 2.704135 4.335379 171 V 2.737011 4.261343 172 V 2.756528 4.301594 173 V 2.834002 4.415693 174 V 2.849165 4.641361 175 V 2.859958 4.635454 176 V 2.945394 4.770588 177 V 3.118518 4.888280 178 V 3.142387 4.867334 179 V 4.014539 10.856245 180 V 4.145363 10.684784 181 V 4.149623 10.153382 182 V 4.251761 10.325602 183 V 4.276318 10.302881 184 V 4.373837 10.564985 185 V 4.412375 10.414607 186 V 4.467994 10.422227 187 V 4.512070 10.458664 188 V 4.677927 10.784312 189 V 4.940989 11.864974 Total kinetic energy from orbitals= 4.958094316300D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.530 0.005 175.144 -1.191 0.009 128.424 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 -0.001346864 0.021234265 0.022359470 2 8 -0.007529456 -0.017449944 -0.001532668 3 6 0.021049890 0.000003923 -0.021551041 4 6 -0.001338569 -0.021237402 0.022366018 5 1 -0.003593011 -0.005360539 -0.009553137 6 1 -0.007454024 -0.000001573 -0.001846200 7 1 -0.000673359 -0.000001643 0.008314880 8 1 -0.003589458 0.005364335 -0.009566198 9 8 -0.007540033 0.017447498 -0.001520696 10 6 -0.019805619 -0.001094345 -0.007031787 11 6 0.018767250 -0.018676926 0.000428580 12 6 0.018761104 0.018690005 0.000420535 13 6 -0.019825571 0.001091801 -0.007024013 14 6 -0.000888209 -0.008988037 0.012540980 15 6 -0.000896385 0.008979730 0.012542452 16 1 0.004463382 0.000252191 0.000199467 17 1 -0.000352788 0.000822374 -0.002243934 18 1 -0.000352699 -0.000821037 -0.002241562 19 1 0.004471816 -0.000262196 0.000205620 20 1 0.008481557 0.000243475 -0.003088857 21 1 -0.004645429 -0.001711660 -0.004547500 22 1 0.008486389 -0.000236143 -0.003086164 23 1 -0.004649915 0.001711848 -0.004544245 ------------------------------------------------------------------- Cartesian Forces: Max 0.022366018 RMS 0.010077327 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015329529 RMS 0.003644716 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08243 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40717 0.40995 0.43346 Eigenvectors required to have negative eigenvalues: R4 R11 D4 D8 D2 1 -0.55214 -0.55199 -0.18643 0.18640 -0.13882 D35 R2 D10 D9 D53 1 0.13881 0.13839 -0.11767 0.11767 0.11476 RFO step: Lambda0=4.435133780D-03 Lambda=-1.42183133D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190665 RMS(Int)= 0.00050413 Iteration 2 RMS(Cart)= 0.00052600 RMS(Int)= 0.00021429 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66904 -0.00857 0.00000 -0.02612 -0.02632 2.64272 R2 2.64725 0.00406 0.00000 -0.01757 -0.01702 2.63023 R3 2.02850 0.00228 0.00000 0.00377 0.00377 2.03227 R4 4.05223 0.00078 0.00000 0.17517 0.17534 4.22756 R5 2.74457 -0.01321 0.00000 -0.03747 -0.03752 2.70705 R6 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07269 R7 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R8 2.74459 -0.01321 0.00000 -0.03748 -0.03753 2.70706 R9 2.02847 0.00229 0.00000 0.00379 0.00379 2.03226 R10 2.66898 -0.00857 0.00000 -0.02609 -0.02629 2.64269 R11 4.05275 0.00079 0.00000 0.17506 0.17523 4.22798 R12 4.29266 0.00202 0.00000 0.05757 0.05763 4.35029 R13 4.29101 0.00202 0.00000 0.05768 0.05774 4.34875 R14 2.62800 0.01532 0.00000 -0.00359 -0.00384 2.62416 R15 2.84865 0.00305 0.00000 0.00834 0.00846 2.85711 R16 2.05902 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R17 2.65758 -0.01366 0.00000 -0.00167 -0.00219 2.65539 R18 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R19 2.62794 0.01533 0.00000 -0.00356 -0.00381 2.62413 R20 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R21 2.84862 0.00305 0.00000 0.00835 0.00847 2.85710 R22 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R23 2.91200 0.00339 0.00000 0.02077 0.02070 2.93269 R24 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R25 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R26 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R27 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 A1 1.90597 -0.00242 0.00000 -0.00154 -0.00170 1.90427 A2 1.94096 0.00390 0.00000 0.03388 0.03378 1.97474 A3 1.79129 0.00538 0.00000 0.01991 0.01976 1.81105 A4 2.30103 -0.00510 0.00000 -0.03755 -0.03734 2.26368 A5 1.88094 -0.00063 0.00000 -0.00870 -0.00864 1.87230 A6 1.53310 0.00303 0.00000 0.00493 0.00426 1.53736 A7 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A8 1.89788 -0.00030 0.00000 0.00782 0.00758 1.90546 A9 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A10 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A11 2.02283 -0.00537 0.00000 -0.05676 -0.05656 1.96627 A12 1.89786 -0.00030 0.00000 0.00783 0.00759 1.90546 A13 1.88855 0.00114 0.00000 0.01768 0.01732 1.90587 A14 2.30122 -0.00511 0.00000 -0.03763 -0.03742 2.26380 A15 1.90599 -0.00242 0.00000 -0.00155 -0.00170 1.90429 A16 1.88084 -0.00063 0.00000 -0.00867 -0.00861 1.87223 A17 1.94093 0.00391 0.00000 0.03390 0.03381 1.97474 A18 1.53283 0.00303 0.00000 0.00498 0.00432 1.53715 A19 1.79134 0.00538 0.00000 0.01992 0.01977 1.81111 A20 1.81212 -0.00011 0.00000 -0.00101 -0.00103 1.81109 A21 1.81221 -0.00011 0.00000 -0.00101 -0.00102 1.81119 A22 1.07248 -0.00008 0.00000 -0.00572 -0.00590 1.06658 A23 1.87453 0.00011 0.00000 -0.00453 -0.00453 1.87000 A24 1.66905 0.00668 0.00000 0.03128 0.03105 1.70011 A25 1.69713 -0.00309 0.00000 -0.03397 -0.03403 1.66309 A26 1.71102 0.00004 0.00000 0.00498 0.00548 1.71650 A27 2.09765 -0.00051 0.00000 0.00063 0.00113 2.09878 A28 2.10633 -0.00134 0.00000 -0.01237 -0.01278 2.09355 A29 2.00364 0.00024 0.00000 0.01007 0.01001 2.01366 A30 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A31 2.11454 -0.00009 0.00000 -0.00848 -0.00856 2.10597 A32 2.09700 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A33 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06415 A34 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A35 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A36 1.66902 0.00668 0.00000 0.03128 0.03106 1.70008 A37 1.69704 -0.00308 0.00000 -0.03395 -0.03401 1.66303 A38 1.71086 0.00004 0.00000 0.00504 0.00555 1.71640 A39 2.09765 -0.00051 0.00000 0.00062 0.00113 2.09878 A40 2.10638 -0.00134 0.00000 -0.01238 -0.01280 2.09358 A41 2.00370 0.00024 0.00000 0.01005 0.01000 2.01371 A42 1.96886 -0.00116 0.00000 -0.00094 -0.00131 1.96756 A43 1.91821 -0.00015 0.00000 0.00338 0.00377 1.92197 A44 1.88374 0.00038 0.00000 -0.00508 -0.00512 1.87862 A45 1.93015 0.00093 0.00000 0.00725 0.00706 1.93721 A46 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90926 A47 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84413 A48 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A49 1.88377 0.00038 0.00000 -0.00510 -0.00513 1.87864 A50 1.91818 -0.00015 0.00000 0.00339 0.00378 1.92196 A51 1.91229 0.00039 0.00000 -0.00331 -0.00303 1.90927 A52 1.93016 0.00093 0.00000 0.00724 0.00705 1.93721 A53 1.84593 -0.00035 0.00000 -0.00170 -0.00182 1.84411 A54 2.14630 -0.00067 0.00000 0.00473 0.00486 2.15116 A55 2.14690 -0.00067 0.00000 0.00469 0.00483 2.15173 D1 0.03636 0.00082 0.00000 0.01261 0.01252 0.04888 D2 2.71074 -0.00650 0.00000 -0.00808 -0.00833 2.70240 D3 -1.95609 -0.00009 0.00000 0.01348 0.01345 -1.94265 D4 2.54306 -0.00576 0.00000 0.00386 0.00380 2.54686 D5 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00012 D6 -1.93370 -0.00478 0.00000 -0.01807 -0.01782 -1.95152 D7 0.00021 0.00000 0.00000 -0.00007 -0.00006 0.00014 D8 -2.54301 0.00576 0.00000 -0.00388 -0.00382 -2.54683 D9 1.80663 0.00098 0.00000 -0.02199 -0.02168 1.78495 D10 -1.80660 -0.00098 0.00000 0.02194 0.02163 -1.78497 D11 1.93337 0.00478 0.00000 0.01812 0.01787 1.95124 D12 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00016 D13 3.02768 -0.00299 0.00000 -0.01346 -0.01352 3.01416 D14 0.90789 -0.00326 0.00000 -0.01409 -0.01400 0.89389 D15 -1.12402 -0.00284 0.00000 -0.01803 -0.01803 -1.14205 D16 1.01702 -0.00248 0.00000 -0.01742 -0.01717 0.99985 D17 -1.10277 -0.00276 0.00000 -0.01805 -0.01765 -1.12042 D18 -3.13468 -0.00233 0.00000 -0.02199 -0.02168 3.12683 D19 -1.31371 0.00195 0.00000 0.02333 0.02340 -1.29031 D20 2.84969 0.00168 0.00000 0.02271 0.02291 2.87260 D21 0.81778 0.00210 0.00000 0.01876 0.01889 0.83667 D22 1.98664 0.00038 0.00000 -0.00153 -0.00162 1.98502 D23 -2.08581 -0.00575 0.00000 -0.05530 -0.05562 -2.14143 D24 -0.05737 -0.00152 0.00000 -0.02044 -0.02048 -0.07785 D25 -1.56465 -0.00246 0.00000 -0.00746 -0.00741 -1.57206 D26 -0.45649 -0.00257 0.00000 -0.01372 -0.01387 -0.47035 D27 2.58737 0.00006 0.00000 0.00314 0.00324 2.59061 D28 -2.58766 -0.00006 0.00000 -0.00311 -0.00321 -2.59087 D29 0.45621 0.00257 0.00000 0.01374 0.01388 0.47010 D30 1.56437 0.00246 0.00000 0.00748 0.00743 1.57180 D31 0.05728 0.00152 0.00000 0.02046 0.02050 0.07778 D32 -1.98674 -0.00038 0.00000 0.00156 0.00165 -1.98509 D33 2.08572 0.00575 0.00000 0.05532 0.05564 2.14136 D34 -0.03611 -0.00082 0.00000 -0.01267 -0.01258 -0.04869 D35 -2.71085 0.00651 0.00000 0.00812 0.00838 -2.70247 D36 1.95625 0.00009 0.00000 -0.01350 -0.01347 1.94279 D37 -1.01673 0.00249 0.00000 0.01741 0.01716 -0.99957 D38 1.10305 0.00276 0.00000 0.01804 0.01764 1.12069 D39 3.13497 0.00234 0.00000 0.02199 0.02168 -3.12654 D40 1.31407 -0.00196 0.00000 -0.02339 -0.02345 1.29063 D41 -2.84934 -0.00168 0.00000 -0.02276 -0.02297 -2.87230 D42 -0.81742 -0.00211 0.00000 -0.01881 -0.01893 -0.83635 D43 -3.02739 0.00299 0.00000 0.01345 0.01350 -3.01389 D44 -0.90762 0.00326 0.00000 0.01407 0.01398 -0.89364 D45 1.12430 0.00284 0.00000 0.01803 0.01802 1.14232 D46 1.20946 0.00071 0.00000 0.02209 0.02219 1.23165 D47 -0.50825 0.00079 0.00000 0.02369 0.02383 -0.48442 D48 -1.20920 -0.00071 0.00000 -0.02209 -0.02219 -1.23139 D49 0.50835 -0.00079 0.00000 -0.02370 -0.02383 0.48452 D50 -1.15999 0.00333 0.00000 0.01119 0.01149 -1.14850 D51 1.80819 0.00098 0.00000 -0.02040 -0.02026 1.78793 D52 0.61605 0.00369 0.00000 -0.00946 -0.00928 0.60677 D53 -2.69895 0.00134 0.00000 -0.04105 -0.04103 -2.73998 D54 -2.95444 -0.00061 0.00000 -0.01154 -0.01125 -2.96569 D55 0.01374 -0.00297 0.00000 -0.04313 -0.04300 -0.02926 D56 1.17346 0.00265 0.00000 0.02739 0.02697 1.20042 D57 -2.99450 0.00267 0.00000 0.01914 0.01886 -2.97564 D58 -0.98931 0.00238 0.00000 0.01610 0.01585 -0.97346 D59 -0.58675 -0.00322 0.00000 0.01122 0.01104 -0.57571 D60 1.52848 -0.00320 0.00000 0.00296 0.00293 1.53141 D61 -2.74952 -0.00349 0.00000 -0.00007 -0.00008 -2.74960 D62 2.95980 0.00120 0.00000 0.01831 0.01816 2.97796 D63 -1.20815 0.00122 0.00000 0.01005 0.01005 -1.19810 D64 0.79704 0.00093 0.00000 0.00702 0.00704 0.80408 D65 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D66 2.96990 -0.00234 0.00000 -0.03189 -0.03216 2.93774 D67 -2.97008 0.00234 0.00000 0.03192 0.03219 -2.93789 D68 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D69 1.15994 -0.00333 0.00000 -0.01117 -0.01147 1.14847 D70 -0.61598 -0.00369 0.00000 0.00945 0.00927 -0.60671 D71 2.95419 0.00061 0.00000 0.01163 0.01134 2.96553 D72 -1.80824 -0.00098 0.00000 0.02040 0.02026 -1.78798 D73 2.69902 -0.00134 0.00000 0.04102 0.04100 2.74003 D74 -0.01399 0.00297 0.00000 0.04320 0.04307 0.02908 D75 -1.17321 -0.00264 0.00000 -0.02741 -0.02698 -1.20019 D76 0.98957 -0.00238 0.00000 -0.01612 -0.01587 0.97370 D77 2.99477 -0.00267 0.00000 -0.01916 -0.01888 2.97589 D78 0.58690 0.00322 0.00000 -0.01122 -0.01104 0.57587 D79 2.74968 0.00349 0.00000 0.00006 0.00008 2.74976 D80 -1.52830 0.00320 0.00000 -0.00297 -0.00294 -1.53123 D81 -2.95935 -0.00120 0.00000 -0.01840 -0.01826 -2.97760 D82 -0.79657 -0.00094 0.00000 -0.00712 -0.00714 -0.80371 D83 1.20863 -0.00123 0.00000 -0.01015 -0.01015 1.19848 D84 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D85 -2.09906 0.00000 0.00000 0.00938 0.00943 -2.08963 D86 2.15603 -0.00034 0.00000 0.00920 0.00935 2.16539 D87 -2.15630 0.00034 0.00000 -0.00919 -0.00934 -2.16564 D88 2.02794 0.00035 0.00000 0.00019 0.00009 2.02803 D89 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D90 2.09878 0.00000 0.00000 -0.00936 -0.00941 2.08937 D91 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D92 -2.02826 -0.00035 0.00000 -0.00016 -0.00006 -2.02832 D93 -1.72189 0.00041 0.00000 -0.02537 -0.02539 -1.74728 D94 0.46326 -0.00052 0.00000 -0.01903 -0.01929 0.44397 D95 2.53218 0.00023 0.00000 -0.02015 -0.02025 2.51193 D96 1.72173 -0.00041 0.00000 0.02540 0.02542 1.74715 D97 -0.46340 0.00052 0.00000 0.01905 0.01930 -0.44409 D98 -2.53232 -0.00023 0.00000 0.02017 0.02027 -2.51206 Item Value Threshold Converged? Maximum Force 0.015330 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121697 0.001800 NO RMS Displacement 0.031909 0.001200 NO Predicted change in Energy=-4.916440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689496 0.696099 -1.003214 2 8 0 -1.746900 1.153659 -0.210593 3 6 0 -2.384130 -0.000177 0.350377 4 6 0 -0.689459 -0.695759 -1.003511 5 1 0 -0.419249 1.383216 -1.785129 6 1 0 -2.236862 -0.000348 1.437264 7 1 0 -3.445378 -0.000209 0.067152 8 1 0 -0.419093 -1.382620 -1.785597 9 8 0 -1.746726 -1.153735 -0.210977 10 6 0 1.134949 1.360241 0.108122 11 6 0 2.072434 0.702986 -0.677674 12 6 0 2.072635 -0.702184 -0.678093 13 6 0 1.135423 -1.360182 0.107381 14 6 0 0.710155 -0.776371 1.435606 15 6 0 0.709795 0.775543 1.436003 16 1 0 0.998888 2.436084 0.006875 17 1 0 2.656605 1.247131 -1.415750 18 1 0 2.656920 -1.245714 -1.416536 19 1 0 0.999546 -2.435976 0.005417 20 1 0 -0.275430 -1.170814 1.724197 21 1 0 1.412537 1.141561 2.202498 22 1 0 -0.276011 1.169381 1.724664 23 1 0 1.413185 -1.142448 2.201812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398468 0.000000 3 C 2.277891 1.432510 0.000000 4 C 1.391858 2.273158 2.277884 0.000000 5 H 1.075432 2.072322 3.214796 2.237426 0.000000 6 H 2.972426 2.070562 1.096819 2.972447 3.949909 7 H 3.037336 2.072047 1.098391 3.037301 3.808183 8 H 2.237480 3.267480 3.214795 1.075423 2.765836 9 O 2.273161 2.307394 1.432514 1.398452 3.267456 10 C 2.237131 2.906770 3.780653 2.965017 2.449583 11 C 2.781058 3.874092 4.627341 3.112990 2.810277 12 C 3.112920 4.272185 4.627452 2.781205 3.432770 13 C 2.965138 3.837745 3.780993 2.237349 3.677612 14 C 3.174119 3.531587 3.369688 2.813309 4.038874 15 C 2.813203 2.981544 3.369376 3.173936 3.466943 16 H 2.626494 3.038299 4.183081 3.698626 2.516132 17 H 3.416170 4.566399 5.484887 3.891132 3.100942 18 H 3.891012 5.157996 5.485027 3.416327 4.063243 19 H 3.698661 4.524942 4.183464 2.626600 4.450310 20 H 3.331004 3.363303 2.775678 2.799551 4.342709 21 H 3.859219 3.975575 4.375911 4.251191 4.394884 22 H 2.799337 2.430840 2.775012 3.330559 3.519217 23 H 4.251319 4.591072 4.376322 3.859370 5.062853 6 7 8 9 10 6 H 0.000000 7 H 1.826942 0.000000 8 H 3.949911 3.808167 0.000000 9 O 2.070564 2.072050 2.072300 0.000000 10 C 3.871296 4.778273 3.677568 3.837440 0.000000 11 C 4.851565 5.612085 3.432922 4.272143 1.388646 12 C 4.851709 5.612185 2.810385 3.874225 2.398121 13 C 3.871698 4.778585 2.449568 2.907018 2.720423 14 C 3.047478 4.443370 3.466826 2.981593 2.551034 15 C 3.047097 4.443085 4.038659 3.531169 1.511917 16 H 4.295614 5.068595 4.450407 4.524672 1.089129 17 H 5.800166 6.402269 4.063533 5.158000 2.156483 18 H 5.800364 6.402394 3.101097 4.566610 3.381121 19 H 4.296139 5.068936 2.515914 3.038582 3.800018 20 H 2.302072 3.763599 3.519113 2.431029 3.317696 21 H 3.899699 5.427953 5.062732 4.590663 2.123979 22 H 2.301261 3.763000 4.342248 3.362525 2.154169 23 H 3.900227 5.428362 4.394809 3.975765 3.274813 11 12 13 14 15 11 C 0.000000 12 C 1.405170 0.000000 13 C 2.398117 1.388632 0.000000 14 C 2.917234 2.515866 1.511910 0.000000 15 C 2.515885 2.917261 2.551023 1.551915 0.000000 16 H 2.150520 3.386863 3.800050 3.527678 2.209837 17 H 1.087247 2.164484 3.381125 4.001683 3.484962 18 H 2.164480 1.087249 2.156474 3.484952 4.001719 19 H 3.386854 2.150521 1.089123 2.209858 3.527660 20 H 3.846112 3.391758 2.154173 1.100112 2.200461 21 H 2.987173 3.483236 3.274909 2.181726 1.102420 22 H 3.391747 3.846055 3.317596 2.200461 1.100113 23 H 3.483055 2.987065 2.123959 1.102422 2.181722 16 17 18 19 20 16 H 0.000000 17 H 2.487065 0.000000 18 H 4.281449 2.492846 0.000000 19 H 4.872060 4.281453 2.487079 0.000000 20 H 4.193184 4.929763 4.297498 2.486042 0.000000 21 H 2.582181 3.827606 4.510541 4.218589 2.902599 22 H 2.486103 4.297498 4.929697 4.193024 2.340195 23 H 4.218445 4.510314 3.827530 2.582336 1.755090 21 22 23 21 H 0.000000 22 H 1.755077 0.000000 23 H 2.284009 2.902690 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698392 0.696091 -0.993812 2 8 0 -1.744263 1.153681 -0.186051 3 6 0 -2.373362 -0.000135 0.384061 4 6 0 -0.698377 -0.695766 -0.994082 5 1 0 -0.439425 1.383190 -1.779551 6 1 0 -2.210456 -0.000287 1.468714 7 1 0 -3.438579 -0.000159 0.116150 8 1 0 -0.439312 -1.382647 -1.779968 9 8 0 -1.744126 -1.153713 -0.186393 10 6 0 1.141880 1.360229 0.091119 11 6 0 2.067942 0.702947 -0.708086 12 6 0 2.068118 -0.702223 -0.708481 13 6 0 1.142307 -1.360194 0.090423 14 6 0 0.736221 -0.776351 1.424624 15 6 0 0.735889 0.775563 1.424997 16 1 0 1.004390 2.436073 -0.008180 17 1 0 2.641429 1.247070 -1.454510 18 1 0 2.641698 -1.245775 -1.455252 19 1 0 1.004961 -2.435987 -0.009552 20 1 0 -0.245110 -1.170775 1.727389 21 1 0 1.449603 1.141586 2.181283 22 1 0 -0.245653 1.169420 1.727819 23 1 0 1.450210 -1.142423 2.180632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063339 1.0592061 0.9899572 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 656.2990382222 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= 8.95D-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\na2615\Transition states lab\Exercise2_TS_B3LYM_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000010 -0.006236 0.000006 Ang= 0.71 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) = -500.486815778 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000814104 0.009556471 0.009114422 2 8 -0.004059124 -0.005746324 -0.001399882 3 6 0.007251463 0.000001545 -0.007833417 4 6 0.000821396 -0.009559761 0.009119312 5 1 -0.001633790 -0.002787910 -0.004249285 6 1 -0.003956582 -0.000001919 0.000137292 7 1 -0.000424222 -0.000000656 0.003740162 8 1 -0.001633923 0.002791206 -0.004254737 9 8 -0.004062493 0.005745564 -0.001396709 10 6 -0.008643696 -0.000586302 -0.003670508 11 6 0.008261376 -0.006047134 0.001196241 12 6 0.008257933 0.006050679 0.001192265 13 6 -0.008654328 0.000586849 -0.003670438 14 6 0.000208050 -0.002878910 0.004856804 15 6 0.000204388 0.002875436 0.004857627 16 1 0.002385546 0.000224330 0.000480099 17 1 -0.000581872 0.000240414 -0.001146554 18 1 -0.000581499 -0.000239896 -0.001145341 19 1 0.002391408 -0.000228178 0.000484413 20 1 0.003322817 -0.000537628 -0.001798534 21 1 -0.001505391 -0.000582781 -0.001408885 22 1 0.003326153 0.000542770 -0.001797088 23 1 -0.001507716 0.000582136 -0.001407257 ------------------------------------------------------------------- Cartesian Forces: Max 0.009559761 RMS 0.004102554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005757067 RMS 0.001408752 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 --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08240 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16235 Eigenvalues --- 0.16922 0.18899 0.23091 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40714 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R4 R11 D4 D8 D35 1 -0.55585 -0.55573 -0.18264 0.18261 0.14311 D2 R2 D10 D9 D73 1 -0.14310 0.13455 -0.11440 0.11439 -0.11013 RFO step: Lambda0=7.673836724D-04 Lambda=-3.68710460D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02751594 RMS(Int)= 0.00035333 Iteration 2 RMS(Cart)= 0.00034716 RMS(Int)= 0.00016647 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64272 -0.00220 0.00000 -0.01147 -0.01147 2.63125 R2 2.63023 0.00241 0.00000 -0.00818 -0.00776 2.62247 R3 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R4 4.22756 0.00083 0.00000 0.12851 0.12864 4.35621 R5 2.70705 -0.00401 0.00000 -0.01495 -0.01506 2.69199 R6 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R7 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07597 R8 2.70706 -0.00402 0.00000 -0.01496 -0.01507 2.69199 R9 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R10 2.64269 -0.00220 0.00000 -0.01144 -0.01143 2.63126 R11 4.22798 0.00083 0.00000 0.12817 0.12830 4.35628 R12 4.35029 0.00153 0.00000 0.07360 0.07360 4.42388 R13 4.34875 0.00153 0.00000 0.07408 0.07408 4.42283 R14 2.62416 0.00575 0.00000 -0.00476 -0.00489 2.61927 R15 2.85711 0.00125 0.00000 0.00508 0.00512 2.86223 R16 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R17 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R18 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R19 2.62413 0.00576 0.00000 -0.00473 -0.00486 2.61928 R20 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R21 2.85710 0.00125 0.00000 0.00509 0.00514 2.86223 R22 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R23 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R24 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R25 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R26 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R27 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 A1 1.90427 -0.00096 0.00000 -0.00062 -0.00086 1.90342 A2 1.97474 0.00161 0.00000 0.02148 0.02100 1.99574 A3 1.81105 0.00234 0.00000 0.03133 0.03126 1.84230 A4 2.26368 -0.00235 0.00000 -0.03645 -0.03627 2.22741 A5 1.87230 -0.00033 0.00000 -0.00657 -0.00655 1.86575 A6 1.53736 0.00144 0.00000 0.00823 0.00773 1.54509 A7 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86683 A8 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A9 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A10 1.87259 0.00166 0.00000 0.00328 0.00294 1.87552 A11 1.96627 -0.00221 0.00000 -0.04332 -0.04328 1.92299 A12 1.90546 -0.00011 0.00000 0.01090 0.01095 1.91641 A13 1.90587 0.00048 0.00000 0.01018 0.01011 1.91598 A14 2.26380 -0.00235 0.00000 -0.03656 -0.03638 2.22742 A15 1.90429 -0.00096 0.00000 -0.00064 -0.00088 1.90341 A16 1.87223 -0.00033 0.00000 -0.00649 -0.00647 1.86575 A17 1.97474 0.00161 0.00000 0.02148 0.02099 1.99573 A18 1.53715 0.00144 0.00000 0.00838 0.00788 1.54503 A19 1.81111 0.00233 0.00000 0.03135 0.03127 1.84238 A20 1.81109 -0.00015 0.00000 -0.00276 -0.00275 1.80834 A21 1.81119 -0.00015 0.00000 -0.00278 -0.00277 1.80842 A22 1.06658 -0.00019 0.00000 -0.00782 -0.00790 1.05868 A23 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86684 A24 1.70011 0.00292 0.00000 0.02257 0.02245 1.72255 A25 1.66309 -0.00130 0.00000 -0.02535 -0.02531 1.63778 A26 1.71650 0.00018 0.00000 0.01629 0.01652 1.73302 A27 2.09878 -0.00030 0.00000 0.00095 0.00118 2.09996 A28 2.09355 -0.00069 0.00000 -0.01167 -0.01209 2.08146 A29 2.01366 0.00020 0.00000 0.00484 0.00494 2.01859 A30 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A31 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A32 2.09463 0.00001 0.00000 -0.00355 -0.00382 2.09080 A33 2.06415 -0.00015 0.00000 0.00345 0.00333 2.06748 A34 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A35 2.10598 -0.00008 0.00000 -0.00658 -0.00681 2.09917 A36 1.70008 0.00292 0.00000 0.02262 0.02249 1.72257 A37 1.66303 -0.00130 0.00000 -0.02530 -0.02526 1.63777 A38 1.71640 0.00018 0.00000 0.01638 0.01660 1.73301 A39 2.09878 -0.00030 0.00000 0.00093 0.00116 2.09995 A40 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A41 2.01371 0.00020 0.00000 0.00481 0.00491 2.01861 A42 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A43 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A44 1.87862 0.00009 0.00000 -0.00032 -0.00036 1.87826 A45 1.93721 0.00030 0.00000 0.01025 0.01012 1.94733 A46 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A47 1.84413 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A48 1.96756 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A49 1.87864 0.00009 0.00000 -0.00033 -0.00037 1.87827 A50 1.92196 -0.00001 0.00000 -0.00740 -0.00716 1.91480 A51 1.90927 0.00015 0.00000 -0.00233 -0.00217 1.90710 A52 1.93721 0.00030 0.00000 0.01025 0.01012 1.94733 A53 1.84411 -0.00013 0.00000 -0.00038 -0.00044 1.84366 A54 2.15116 0.00000 0.00000 0.00519 0.00501 2.15618 A55 2.15173 0.00000 0.00000 0.00502 0.00484 2.15657 D1 0.04888 0.00057 0.00000 0.02676 0.02677 0.07565 D2 2.70240 -0.00288 0.00000 -0.00989 -0.01040 2.69201 D3 -1.94265 0.00021 0.00000 0.01918 0.01910 -1.92354 D4 2.54686 -0.00262 0.00000 -0.02020 -0.02006 2.52680 D5 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00003 D6 -1.95152 -0.00209 0.00000 -0.03272 -0.03254 -1.98406 D7 0.00014 0.00000 0.00000 -0.00019 -0.00018 -0.00004 D8 -2.54683 0.00262 0.00000 0.02010 0.01996 -2.52687 D9 1.78495 0.00053 0.00000 -0.01271 -0.01267 1.77228 D10 -1.78497 -0.00053 0.00000 0.01257 0.01253 -1.77244 D11 1.95124 0.00209 0.00000 0.03285 0.03268 1.98392 D12 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 D13 3.01416 -0.00118 0.00000 -0.00080 -0.00088 3.01328 D14 0.89389 -0.00115 0.00000 -0.00071 -0.00070 0.89319 D15 -1.14205 -0.00111 0.00000 -0.00322 -0.00312 -1.14517 D16 0.99985 -0.00104 0.00000 -0.01178 -0.01164 0.98821 D17 -1.12042 -0.00101 0.00000 -0.01170 -0.01146 -1.13188 D18 3.12683 -0.00097 0.00000 -0.01421 -0.01388 3.11295 D19 -1.29031 0.00100 0.00000 0.02562 0.02567 -1.26464 D20 2.87260 0.00103 0.00000 0.02570 0.02585 2.89845 D21 0.83667 0.00107 0.00000 0.02319 0.02343 0.86010 D22 1.98502 -0.00027 0.00000 -0.02233 -0.02236 1.96266 D23 -2.14143 -0.00278 0.00000 -0.06246 -0.06252 -2.20395 D24 -0.07785 -0.00102 0.00000 -0.04300 -0.04317 -0.12102 D25 -1.57206 -0.00082 0.00000 -0.00363 -0.00360 -1.57566 D26 -0.47035 -0.00106 0.00000 -0.01260 -0.01264 -0.48299 D27 2.59061 0.00012 0.00000 0.00453 0.00456 2.59517 D28 -2.59087 -0.00012 0.00000 -0.00444 -0.00447 -2.59534 D29 0.47010 0.00106 0.00000 0.01267 0.01271 0.48281 D30 1.57180 0.00082 0.00000 0.00371 0.00368 1.57548 D31 0.07778 0.00102 0.00000 0.04306 0.04323 0.12101 D32 -1.98509 0.00027 0.00000 0.02240 0.02242 -1.96267 D33 2.14136 0.00278 0.00000 0.06251 0.06257 2.20394 D34 -0.04869 -0.00057 0.00000 -0.02690 -0.02691 -0.07561 D35 -2.70247 0.00289 0.00000 0.01000 0.01052 -2.69196 D36 1.94279 -0.00021 0.00000 -0.01923 -0.01916 1.92363 D37 -0.99957 0.00104 0.00000 0.01172 0.01158 -0.98799 D38 1.12069 0.00101 0.00000 0.01163 0.01140 1.13209 D39 -3.12654 0.00097 0.00000 0.01414 0.01381 -3.11273 D40 1.29063 -0.00100 0.00000 -0.02573 -0.02578 1.26485 D41 -2.87230 -0.00103 0.00000 -0.02581 -0.02595 -2.89826 D42 -0.83635 -0.00107 0.00000 -0.02330 -0.02354 -0.85989 D43 -3.01389 0.00118 0.00000 0.00072 0.00080 -3.01309 D44 -0.89364 0.00115 0.00000 0.00064 0.00062 -0.89301 D45 1.14232 0.00111 0.00000 0.00314 0.00304 1.14536 D46 1.23165 0.00048 0.00000 0.02838 0.02838 1.26003 D47 -0.48442 0.00060 0.00000 0.03145 0.03144 -0.45298 D48 -1.23139 -0.00048 0.00000 -0.02847 -0.02847 -1.25986 D49 0.48452 -0.00060 0.00000 -0.03151 -0.03149 0.45302 D50 -1.14850 0.00144 0.00000 0.00815 0.00827 -1.14023 D51 1.78793 0.00026 0.00000 -0.02884 -0.02883 1.75910 D52 0.60677 0.00163 0.00000 -0.00766 -0.00753 0.59924 D53 -2.73998 0.00045 0.00000 -0.04466 -0.04464 -2.78462 D54 -2.96569 -0.00042 0.00000 -0.02208 -0.02180 -2.98749 D55 -0.02926 -0.00160 0.00000 -0.05908 -0.05890 -0.08816 D56 1.20042 0.00110 0.00000 0.01957 0.01935 1.21977 D57 -2.97564 0.00111 0.00000 0.01635 0.01621 -2.95943 D58 -0.97346 0.00100 0.00000 0.01187 0.01179 -0.96167 D59 -0.57571 -0.00147 0.00000 0.00837 0.00825 -0.56746 D60 1.53141 -0.00147 0.00000 0.00516 0.00511 1.53652 D61 -2.74960 -0.00157 0.00000 0.00068 0.00069 -2.74890 D62 2.97796 0.00069 0.00000 0.02603 0.02602 3.00398 D63 -1.19810 0.00070 0.00000 0.02282 0.02288 -1.17522 D64 0.80408 0.00059 0.00000 0.01834 0.01846 0.82254 D65 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00004 D66 2.93774 -0.00118 0.00000 -0.03709 -0.03725 2.90049 D67 -2.93789 0.00118 0.00000 0.03718 0.03734 -2.90056 D68 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D69 1.14847 -0.00144 0.00000 -0.00814 -0.00825 1.14022 D70 -0.60671 -0.00163 0.00000 0.00759 0.00747 -0.59924 D71 2.96553 0.00042 0.00000 0.02223 0.02195 2.98748 D72 -1.78798 -0.00026 0.00000 0.02887 0.02886 -1.75912 D73 2.74003 -0.00045 0.00000 0.04460 0.04458 2.78460 D74 0.02908 0.00160 0.00000 0.05924 0.05906 0.08814 D75 -1.20019 -0.00110 0.00000 -0.01965 -0.01943 -1.21963 D76 0.97370 -0.00100 0.00000 -0.01196 -0.01188 0.96182 D77 2.97589 -0.00111 0.00000 -0.01645 -0.01630 2.95959 D78 0.57587 0.00147 0.00000 -0.00837 -0.00825 0.56762 D79 2.74976 0.00157 0.00000 -0.00068 -0.00070 2.74906 D80 -1.53123 0.00147 0.00000 -0.00517 -0.00512 -1.53635 D81 -2.97760 -0.00069 0.00000 -0.02623 -0.02622 -3.00382 D82 -0.80371 -0.00059 0.00000 -0.01854 -0.01867 -0.82238 D83 1.19848 -0.00070 0.00000 -0.02303 -0.02309 1.17539 D84 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D85 -2.08963 0.00004 0.00000 0.00210 0.00215 -2.08748 D86 2.16539 -0.00007 0.00000 -0.00198 -0.00190 2.16349 D87 -2.16564 0.00007 0.00000 0.00201 0.00193 -2.16371 D88 2.02803 0.00011 0.00000 0.00411 0.00407 2.03210 D89 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D90 2.08937 -0.00004 0.00000 -0.00207 -0.00212 2.08725 D91 -0.00015 0.00000 0.00000 0.00003 0.00003 -0.00012 D92 -2.02832 -0.00011 0.00000 -0.00406 -0.00402 -2.03234 D93 -1.74728 -0.00017 0.00000 -0.02727 -0.02730 -1.77458 D94 0.44397 -0.00046 0.00000 -0.02544 -0.02567 0.41830 D95 2.51193 -0.00020 0.00000 -0.02304 -0.02315 2.48878 D96 1.74715 0.00017 0.00000 0.02737 0.02740 1.77455 D97 -0.44409 0.00046 0.00000 0.02553 0.02575 -0.41834 D98 -2.51206 0.00020 0.00000 0.02314 0.02325 -2.48881 Item Value Threshold Converged? Maximum Force 0.005757 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117788 0.001800 NO RMS Displacement 0.027474 0.001200 NO Predicted change in Energy=-1.622527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731472 0.694030 -1.002660 2 8 0 -1.797936 1.148439 -0.231334 3 6 0 -2.415273 -0.000236 0.342036 4 6 0 -0.731371 -0.693721 -1.002945 5 1 0 -0.455164 1.351636 -1.809544 6 1 0 -2.263293 -0.000424 1.429248 7 1 0 -3.488935 -0.000277 0.109485 8 1 0 -0.455004 -1.350965 -1.810104 9 8 0 -1.797751 -1.148592 -0.231773 10 6 0 1.169829 1.364053 0.115415 11 6 0 2.111504 0.703925 -0.658303 12 6 0 2.111676 -0.703129 -0.658720 13 6 0 1.170192 -1.363946 0.114645 14 6 0 0.721340 -0.779510 1.437923 15 6 0 0.721051 0.778744 1.438333 16 1 0 1.061219 2.443083 0.016119 17 1 0 2.676951 1.244958 -1.414517 18 1 0 2.677240 -1.243575 -1.415267 19 1 0 1.061837 -2.442941 0.014707 20 1 0 -0.261680 -1.182626 1.705483 21 1 0 1.410503 1.141286 2.213379 22 1 0 -0.262149 1.181355 1.705994 23 1 0 1.411023 -1.142203 2.212693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392399 0.000000 3 C 2.263934 1.424540 0.000000 4 C 1.387750 2.264176 2.263939 0.000000 5 H 1.076966 2.082084 3.209188 2.215938 0.000000 6 H 2.956842 2.072191 1.097783 2.956858 3.948059 7 H 3.053282 2.072483 1.098558 3.053281 3.835898 8 H 2.215943 3.246999 3.209180 1.076966 2.702602 9 O 2.264172 2.297031 1.424539 1.392401 3.247006 10 C 2.305205 2.995722 3.842603 3.016575 2.519171 11 C 2.863772 3.957728 4.689161 3.186554 2.886636 12 C 3.186509 4.346956 4.689226 2.863826 3.483551 13 C 3.016615 3.904044 3.842782 2.305245 3.703873 14 C 3.199754 3.584711 3.412708 2.841754 4.058570 15 C 2.841734 3.044628 3.412507 3.199613 3.501485 16 H 2.703857 3.148349 4.261693 3.753852 2.612225 17 H 3.477139 4.629670 5.528719 3.942655 3.158729 18 H 3.942572 5.210626 5.528806 3.477208 4.086873 19 H 3.753876 4.597483 4.261953 2.703883 4.475266 20 H 3.328150 3.397824 2.809804 2.791993 4.337666 21 H 3.889860 4.033703 4.409259 4.277805 4.439468 22 H 2.791874 2.472441 2.809356 3.327827 3.524948 23 H 4.277912 4.638720 4.409533 3.889899 5.087266 6 7 8 9 10 6 H 0.000000 7 H 1.801103 0.000000 8 H 3.948072 3.835873 0.000000 9 O 2.072199 2.072483 2.082080 0.000000 10 C 3.921005 4.854433 3.703921 3.903903 0.000000 11 C 4.898246 5.696518 3.483702 4.346955 1.386059 12 C 4.898343 5.696577 2.886733 3.957821 2.399917 13 C 3.921249 4.854594 2.519145 2.995842 2.728000 14 C 3.084653 4.483120 3.501432 3.044655 2.558326 15 C 3.084396 4.482934 4.058462 3.584445 1.514629 16 H 4.361196 5.165523 4.475357 4.597313 1.089018 17 H 5.834722 6.472352 4.087107 5.210655 2.150881 18 H 5.834857 6.472432 3.158857 4.629819 3.378609 19 H 4.361572 5.165764 2.612117 3.148545 3.809858 20 H 2.341018 3.789503 3.524921 2.472576 3.326126 21 H 3.926212 5.452892 5.087224 4.638449 2.123442 22 H 2.340463 3.789096 4.337371 3.397303 2.147995 23 H 3.926581 5.453170 4.439430 4.033818 3.276900 11 12 13 14 15 11 C 0.000000 12 C 1.407054 0.000000 13 C 2.399918 1.386061 0.000000 14 C 2.920153 2.516899 1.514629 0.000000 15 C 2.516910 2.920174 2.558319 1.558253 0.000000 16 H 2.140704 3.384895 3.809862 3.538664 2.215498 17 H 1.088259 2.164672 3.378615 4.007405 3.490222 18 H 2.164672 1.088259 2.150886 3.490214 4.007427 19 H 3.384894 2.140704 1.089017 2.215511 3.538658 20 H 3.844289 3.384109 2.148000 1.095637 2.210001 21 H 2.988184 3.484604 3.276984 2.183056 1.098853 22 H 3.384090 3.844242 3.326041 2.210000 1.095637 23 H 3.484463 2.988096 2.123435 1.098853 2.183055 16 17 18 19 20 16 H 0.000000 17 H 2.468362 0.000000 18 H 4.272216 2.488533 0.000000 19 H 4.886024 4.272221 2.468366 0.000000 20 H 4.213049 4.925761 4.287196 2.489742 0.000000 21 H 2.577717 3.843991 4.523190 4.219290 2.907701 22 H 2.489767 4.287183 4.925704 4.212946 2.363981 23 H 4.219191 4.523026 3.843914 2.577789 1.748379 21 22 23 21 H 0.000000 22 H 1.748374 0.000000 23 H 2.283489 2.907777 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747792 0.693952 -0.982728 2 8 0 -1.792715 1.148512 -0.182549 3 6 0 -2.394179 -0.000060 0.407651 4 6 0 -0.747767 -0.693798 -0.982843 5 1 0 -0.493646 1.351445 -1.796956 6 1 0 -2.212490 -0.000121 1.490294 7 1 0 -3.473806 -0.000073 0.204583 8 1 0 -0.493634 -1.351156 -1.797184 9 8 0 -1.792655 -1.148519 -0.182707 10 6 0 1.183441 1.364014 0.082790 11 6 0 2.103547 0.703740 -0.716338 12 6 0 2.103639 -0.703313 -0.716584 13 6 0 1.183649 -1.363986 0.082349 14 6 0 0.771224 -0.779363 1.417348 15 6 0 0.771023 0.778890 1.417572 16 1 0 1.072206 2.443036 -0.013629 17 1 0 2.648105 1.244651 -1.487817 18 1 0 2.648251 -1.243882 -1.488265 19 1 0 1.072545 -2.442988 -0.014450 20 1 0 -0.204122 -1.182395 1.711772 21 1 0 1.481454 1.141491 2.173406 22 1 0 -0.204460 1.181586 1.712001 23 1 0 1.481842 -1.141997 2.172990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097647 1.0247877 0.9593741 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 652.1160745660 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= 1.01D-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\na2615\Transition states lab\Exercise2_TS_B3LYM_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000052 -0.005304 0.000016 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.488546967 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 0.000533984 0.001379689 0.001108274 2 8 -0.001351170 -0.000041861 -0.000356434 3 6 -0.000132130 0.000000078 -0.000640382 4 6 0.000533675 -0.001379997 0.001106046 5 1 -0.000290211 -0.000355942 -0.000551912 6 1 -0.000254287 -0.000001609 0.000344565 7 1 -0.000049453 -0.000000082 0.000215075 8 1 -0.000290241 0.000356965 -0.000551996 9 8 -0.001350205 0.000041266 -0.000355359 10 6 -0.000990642 0.000058681 -0.000511635 11 6 0.001321243 -0.000251862 -0.000002567 12 6 0.001318220 0.000251065 -0.000001565 13 6 -0.000990280 -0.000057422 -0.000513092 14 6 0.000470369 0.000035414 0.000447096 15 6 0.000469946 -0.000035954 0.000448302 16 1 0.000295611 0.000081614 0.000327458 17 1 0.000001904 -0.000008963 -0.000053394 18 1 0.000002044 0.000008900 -0.000053241 19 1 0.000296395 -0.000081926 0.000328852 20 1 0.000231339 -0.000221946 -0.000409101 21 1 -0.000004682 -0.000012955 0.000041642 22 1 0.000233423 0.000224321 -0.000408586 23 1 -0.000004852 0.000012525 0.000041955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379997 RMS 0.000542823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013247 RMS 0.000248769 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 --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00735 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06222 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16225 Eigenvalues --- 0.16913 0.18888 0.23044 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R4 R11 D4 D8 D35 1 -0.55812 -0.55806 -0.17998 0.17994 0.14544 D2 R2 D10 D9 D70 1 -0.14541 0.13255 -0.11203 0.11200 -0.10536 RFO step: Lambda0=3.132543155D-06 Lambda=-2.23358975D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855775 RMS(Int)= 0.00007622 Iteration 2 RMS(Cart)= 0.00006820 RMS(Int)= 0.00004327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63125 0.00053 0.00000 0.00104 0.00111 2.63236 R2 2.62247 0.00089 0.00000 0.00196 0.00205 2.62451 R3 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R4 4.35621 0.00064 0.00000 0.02336 0.02338 4.37959 R5 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R6 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R7 2.07597 0.00000 0.00000 -0.00088 -0.00088 2.07510 R8 2.69199 -0.00013 0.00000 0.00080 0.00076 2.69275 R9 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R10 2.63126 0.00053 0.00000 0.00102 0.00109 2.63234 R11 4.35628 0.00064 0.00000 0.02346 0.02348 4.37977 R12 4.42388 0.00052 0.00000 -0.00042 -0.00044 4.42344 R13 4.42283 0.00052 0.00000 0.00046 0.00044 4.42327 R14 2.61927 0.00101 0.00000 0.00047 0.00046 2.61974 R15 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R16 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R17 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R18 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R19 2.61928 0.00101 0.00000 0.00046 0.00045 2.61973 R20 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R21 2.86223 0.00009 0.00000 0.00073 0.00070 2.86294 R22 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R23 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R24 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R25 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R26 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R27 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 A1 1.90342 -0.00017 0.00000 -0.00081 -0.00092 1.90249 A2 1.99574 0.00010 0.00000 -0.00079 -0.00086 1.99488 A3 1.84230 0.00054 0.00000 0.01948 0.01951 1.86182 A4 2.22741 -0.00024 0.00000 -0.00794 -0.00794 2.21947 A5 1.86575 -0.00010 0.00000 -0.00142 -0.00143 1.86432 A6 1.54509 0.00016 0.00000 -0.00002 -0.00006 1.54503 A7 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A8 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A9 1.91598 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A10 1.87552 0.00038 0.00000 -0.00165 -0.00189 1.87364 A11 1.92299 0.00018 0.00000 -0.00302 -0.00309 1.91990 A12 1.91641 -0.00023 0.00000 0.00258 0.00269 1.91910 A13 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A14 2.22742 -0.00024 0.00000 -0.00793 -0.00793 2.21949 A15 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A16 1.86575 -0.00010 0.00000 -0.00146 -0.00147 1.86428 A17 1.99573 0.00010 0.00000 -0.00078 -0.00084 1.99489 A18 1.54503 0.00016 0.00000 -0.00003 -0.00007 1.54497 A19 1.84238 0.00054 0.00000 0.01943 0.01946 1.86185 A20 1.80834 0.00013 0.00000 0.01429 0.01425 1.82260 A21 1.80842 0.00013 0.00000 0.01424 0.01419 1.82261 A22 1.05868 -0.00018 0.00000 0.00260 0.00259 1.06127 A23 1.86684 -0.00004 0.00000 -0.00116 -0.00137 1.86546 A24 1.72255 0.00058 0.00000 0.00441 0.00442 1.72697 A25 1.63778 -0.00025 0.00000 -0.00359 -0.00361 1.63417 A26 1.73302 0.00002 0.00000 0.00628 0.00627 1.73929 A27 2.09996 -0.00011 0.00000 -0.00063 -0.00063 2.09933 A28 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A29 2.01859 0.00000 0.00000 -0.00182 -0.00181 2.01679 A30 2.06748 -0.00010 0.00000 0.00026 0.00025 2.06773 A31 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A32 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A33 2.06748 -0.00010 0.00000 0.00027 0.00027 2.06775 A34 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A35 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A36 1.72257 0.00058 0.00000 0.00436 0.00438 1.72695 A37 1.63777 -0.00025 0.00000 -0.00362 -0.00364 1.63413 A38 1.73301 0.00002 0.00000 0.00629 0.00628 1.73929 A39 2.09995 -0.00011 0.00000 -0.00060 -0.00060 2.09935 A40 2.08146 -0.00005 0.00000 -0.00066 -0.00069 2.08076 A41 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01680 A42 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A43 1.91481 0.00000 0.00000 -0.00491 -0.00494 1.90987 A44 1.87826 -0.00003 0.00000 0.00159 0.00161 1.87986 A45 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A46 1.90710 0.00000 0.00000 0.00004 0.00003 1.90712 A47 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A48 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A49 1.87827 -0.00003 0.00000 0.00158 0.00159 1.87986 A50 1.91480 0.00000 0.00000 -0.00492 -0.00494 1.90986 A51 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A52 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A53 1.84366 0.00003 0.00000 0.00028 0.00030 1.84396 A54 2.15618 0.00021 0.00000 -0.00140 -0.00143 2.15475 A55 2.15657 0.00021 0.00000 -0.00174 -0.00177 2.15480 D1 0.07565 0.00013 0.00000 0.02394 0.02395 0.09960 D2 2.69201 -0.00041 0.00000 0.00699 0.00695 2.69896 D3 -1.92354 0.00006 0.00000 0.01608 0.01603 -1.90751 D4 2.52680 -0.00050 0.00000 -0.01646 -0.01646 2.51034 D5 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D6 -1.98406 -0.00049 0.00000 -0.02145 -0.02146 -2.00552 D7 -0.00004 0.00000 0.00000 0.00012 0.00012 0.00008 D8 -2.52687 0.00050 0.00000 0.01660 0.01660 -2.51027 D9 1.77228 0.00001 0.00000 -0.00486 -0.00488 1.76740 D10 -1.77244 -0.00001 0.00000 0.00507 0.00509 -1.76736 D11 1.98392 0.00049 0.00000 0.02156 0.02157 2.00548 D12 -0.00012 0.00000 0.00000 0.00009 0.00009 -0.00003 D13 3.01328 -0.00010 0.00000 0.00580 0.00578 3.01906 D14 0.89319 -0.00003 0.00000 0.00647 0.00647 0.89966 D15 -1.14517 0.00002 0.00000 0.00813 0.00813 -1.13703 D16 0.98821 -0.00011 0.00000 -0.00186 -0.00186 0.98635 D17 -1.13188 -0.00004 0.00000 -0.00118 -0.00117 -1.13305 D18 3.11295 0.00001 0.00000 0.00048 0.00049 3.11344 D19 -1.26464 0.00010 0.00000 0.00693 0.00693 -1.25771 D20 2.89845 0.00017 0.00000 0.00761 0.00762 2.90607 D21 0.86010 0.00022 0.00000 0.00926 0.00928 0.86938 D22 1.96266 -0.00043 0.00000 -0.03475 -0.03471 1.92796 D23 -2.20395 -0.00038 0.00000 -0.03698 -0.03692 -2.24088 D24 -0.12102 -0.00025 0.00000 -0.03833 -0.03836 -0.15938 D25 -1.57566 -0.00002 0.00000 -0.00390 -0.00390 -1.57956 D26 -0.48299 -0.00017 0.00000 0.00300 0.00313 -0.47986 D27 2.59517 0.00007 0.00000 -0.00337 -0.00344 2.59173 D28 -2.59534 -0.00007 0.00000 0.00353 0.00359 -2.59175 D29 0.48281 0.00017 0.00000 -0.00282 -0.00296 0.47985 D30 1.57548 0.00002 0.00000 0.00408 0.00407 1.57955 D31 0.12101 0.00025 0.00000 0.03835 0.03837 0.15938 D32 -1.96267 0.00043 0.00000 0.03475 0.03471 -1.92796 D33 2.20394 0.00038 0.00000 0.03699 0.03694 2.24088 D34 -0.07561 -0.00013 0.00000 -0.02397 -0.02398 -0.09959 D35 -2.69196 0.00041 0.00000 -0.00710 -0.00707 -2.69902 D36 1.92363 -0.00006 0.00000 -0.01618 -0.01613 1.90750 D37 -0.98799 0.00011 0.00000 0.00170 0.00170 -0.98629 D38 1.13209 0.00004 0.00000 0.00104 0.00103 1.13312 D39 -3.11273 -0.00001 0.00000 -0.00063 -0.00065 -3.11338 D40 1.26485 -0.00010 0.00000 -0.00708 -0.00709 1.25776 D41 -2.89826 -0.00017 0.00000 -0.00774 -0.00776 -2.90601 D42 -0.85989 -0.00022 0.00000 -0.00941 -0.00943 -0.86932 D43 -3.01309 0.00010 0.00000 -0.00594 -0.00592 -3.01902 D44 -0.89301 0.00003 0.00000 -0.00660 -0.00660 -0.89961 D45 1.14536 -0.00002 0.00000 -0.00827 -0.00827 1.13708 D46 1.26003 0.00019 0.00000 0.01603 0.01604 1.27607 D47 -0.45298 0.00014 0.00000 0.00673 0.00670 -0.44628 D48 -1.25986 -0.00019 0.00000 -0.01615 -0.01616 -1.27602 D49 0.45302 -0.00014 0.00000 -0.00675 -0.00672 0.44630 D50 -1.14023 0.00022 0.00000 0.00128 0.00129 -1.13894 D51 1.75910 0.00012 0.00000 -0.00013 -0.00012 1.75897 D52 0.59924 0.00025 0.00000 -0.00041 -0.00042 0.59882 D53 -2.78462 0.00015 0.00000 -0.00182 -0.00183 -2.78645 D54 -2.98749 -0.00015 0.00000 -0.00873 -0.00873 -2.99622 D55 -0.08816 -0.00025 0.00000 -0.01014 -0.01014 -0.09830 D56 1.21977 0.00022 0.00000 0.00311 0.00312 1.22289 D57 -2.95943 0.00023 0.00000 0.00453 0.00454 -2.95490 D58 -0.96167 0.00025 0.00000 0.00319 0.00321 -0.95846 D59 -0.56746 -0.00029 0.00000 0.00026 0.00027 -0.56720 D60 1.53652 -0.00027 0.00000 0.00168 0.00168 1.53820 D61 -2.74890 -0.00025 0.00000 0.00035 0.00035 -2.74855 D62 3.00398 0.00011 0.00000 0.00803 0.00803 3.01201 D63 -1.17522 0.00012 0.00000 0.00944 0.00944 -1.16578 D64 0.82254 0.00014 0.00000 0.00811 0.00812 0.83066 D65 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D66 2.90049 -0.00009 0.00000 -0.00129 -0.00129 2.89921 D67 -2.90056 0.00009 0.00000 0.00131 0.00131 -2.89924 D68 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D69 1.14022 -0.00022 0.00000 -0.00129 -0.00130 1.13892 D70 -0.59924 -0.00025 0.00000 0.00046 0.00046 -0.59878 D71 2.98748 0.00015 0.00000 0.00871 0.00871 2.99619 D72 -1.75912 -0.00012 0.00000 0.00012 0.00012 -1.75901 D73 2.78460 -0.00015 0.00000 0.00187 0.00188 2.78648 D74 0.08814 0.00025 0.00000 0.01012 0.01012 0.09826 D75 -1.21963 -0.00022 0.00000 -0.00325 -0.00327 -1.22289 D76 0.96182 -0.00025 0.00000 -0.00334 -0.00336 0.95846 D77 2.95959 -0.00023 0.00000 -0.00468 -0.00469 2.95490 D78 0.56762 0.00029 0.00000 -0.00047 -0.00047 0.56715 D79 2.74906 0.00025 0.00000 -0.00055 -0.00056 2.74850 D80 -1.53635 0.00027 0.00000 -0.00189 -0.00190 -1.53825 D81 -3.00382 -0.00011 0.00000 -0.00817 -0.00817 -3.01199 D82 -0.82238 -0.00014 0.00000 -0.00825 -0.00826 -0.83064 D83 1.17539 -0.00012 0.00000 -0.00959 -0.00959 1.16580 D84 -0.00011 0.00000 0.00000 0.00013 0.00013 0.00002 D85 -2.08748 0.00000 0.00000 -0.00220 -0.00221 -2.08970 D86 2.16349 0.00000 0.00000 -0.00405 -0.00408 2.15941 D87 -2.16371 0.00000 0.00000 0.00431 0.00434 -2.15937 D88 2.03210 0.00000 0.00000 0.00198 0.00199 2.03409 D89 -0.00011 0.00000 0.00000 0.00013 0.00013 0.00001 D90 2.08725 0.00000 0.00000 0.00248 0.00249 2.08975 D91 -0.00012 0.00000 0.00000 0.00015 0.00015 0.00003 D92 -2.03234 0.00000 0.00000 -0.00170 -0.00172 -2.03405 D93 -1.77458 -0.00015 0.00000 -0.00487 -0.00484 -1.77942 D94 0.41830 -0.00011 0.00000 -0.00605 -0.00603 0.41227 D95 2.48878 -0.00013 0.00000 -0.00450 -0.00448 2.48430 D96 1.77455 0.00015 0.00000 0.00486 0.00482 1.77937 D97 -0.41834 0.00011 0.00000 0.00604 0.00602 -0.41232 D98 -2.48881 0.00013 0.00000 0.00447 0.00445 -2.48436 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043300 0.001800 NO RMS Displacement 0.008544 0.001200 NO Predicted change in Energy=-1.119646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739969 0.694595 -1.000719 2 8 0 -1.820849 1.147933 -0.247997 3 6 0 -2.426972 -0.000316 0.339025 4 6 0 -0.739862 -0.694238 -1.001082 5 1 0 -0.460850 1.345640 -1.812352 6 1 0 -2.256792 -0.000587 1.424490 7 1 0 -3.504554 -0.000355 0.127772 8 1 0 -0.460583 -1.344835 -1.813017 9 8 0 -1.820654 -1.148155 -0.248600 10 6 0 1.176477 1.364995 0.116856 11 6 0 2.118968 0.704412 -0.655919 12 6 0 2.119131 -0.703639 -0.656296 13 6 0 1.176821 -1.364868 0.116142 14 6 0 0.726494 -0.779557 1.438959 15 6 0 0.726315 0.778867 1.439373 16 1 0 1.074388 2.445173 0.022687 17 1 0 2.684438 1.244842 -1.412625 18 1 0 2.684720 -1.243530 -1.413297 19 1 0 1.074970 -2.445016 0.021372 20 1 0 -0.256868 -1.185129 1.700972 21 1 0 1.413231 1.141404 2.216763 22 1 0 -0.257135 1.184078 1.701613 23 1 0 1.413473 -1.142350 2.216174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392984 0.000000 3 C 2.263579 1.424940 0.000000 4 C 1.388833 2.264788 2.263571 0.000000 5 H 1.077273 2.082281 3.210242 2.212942 0.000000 6 H 2.943750 2.075176 1.098725 2.943744 3.938894 7 H 3.065840 2.072349 1.098094 3.065829 3.852262 8 H 2.212953 3.242453 3.210250 1.077271 2.690475 9 O 2.264794 2.296088 1.424942 1.392976 3.242438 10 C 2.317580 3.027242 3.859828 3.026975 2.530426 11 C 2.879671 3.985633 4.706604 3.201291 2.898960 12 C 3.201272 4.372467 4.706631 2.879723 3.491749 13 C 3.027020 3.928458 3.859922 2.317672 3.707817 14 C 3.205568 3.612477 3.429493 2.848030 4.061683 15 C 2.848006 3.077576 3.429448 3.205547 3.507749 16 H 2.720988 3.184101 4.282523 3.767692 2.633115 17 H 3.492707 4.654391 5.544836 3.956668 3.172188 18 H 3.956646 5.232320 5.544873 3.492764 4.093612 19 H 3.767736 4.622511 4.282646 2.721075 4.482227 20 H 3.326542 3.418727 2.822771 2.788431 4.334726 21 H 3.897191 4.066246 4.424543 4.284847 4.448332 22 H 2.788426 2.499497 2.822698 3.326508 3.523571 23 H 4.284867 4.666731 4.424585 3.897228 5.092367 6 7 8 9 10 6 H 0.000000 7 H 1.799552 0.000000 8 H 3.938886 3.852278 0.000000 9 O 2.075176 2.072347 2.082277 0.000000 10 C 3.919445 4.876100 3.707769 3.928393 0.000000 11 C 4.896162 5.721439 3.491757 4.372474 1.386305 12 C 4.896187 5.721469 2.898975 3.985688 2.401168 13 C 3.919532 4.876197 2.530444 3.027351 2.729862 14 C 3.083342 4.497570 3.507711 3.077610 2.559207 15 C 3.083293 4.497526 4.061635 3.612439 1.515005 16 H 4.363892 5.192144 4.482199 4.622431 1.089071 17 H 5.832329 6.498227 4.093641 5.232326 2.151208 18 H 5.832365 6.498269 3.172218 4.654461 3.379433 19 H 4.364013 5.192276 2.633117 3.184238 3.812558 20 H 2.340786 3.798172 3.523510 2.499524 3.326715 21 H 3.924399 5.463708 5.092316 4.666702 2.125006 22 H 2.340695 3.798103 4.334676 3.418659 2.144627 23 H 3.924441 5.463751 4.448311 4.066291 3.278731 11 12 13 14 15 11 C 0.000000 12 C 1.408051 0.000000 13 C 2.401174 1.386301 0.000000 14 C 2.920558 2.517000 1.515001 0.000000 15 C 2.516997 2.920546 2.559198 1.558424 0.000000 16 H 2.140538 3.386373 3.812563 3.539172 2.214662 17 H 1.088313 2.165222 3.379441 4.007900 3.490740 18 H 2.165220 1.088313 2.151201 3.490743 4.007888 19 H 3.386377 2.140537 1.089071 2.214665 3.539168 20 H 3.843162 3.381407 2.144634 1.095510 2.211869 21 H 2.990205 3.486681 3.278703 2.183272 1.098918 22 H 3.381405 3.843156 3.326721 2.211871 1.095509 23 H 3.486714 2.990234 2.125007 1.098919 2.183274 16 17 18 19 20 16 H 0.000000 17 H 2.468436 0.000000 18 H 4.273377 2.488372 0.000000 19 H 4.890190 4.273381 2.468429 0.000000 20 H 4.215208 4.924482 4.284276 2.486395 0.000000 21 H 2.574606 3.846962 4.525697 4.218598 2.909988 22 H 2.486385 4.284276 4.924475 4.215215 2.369207 23 H 4.218613 4.525728 3.846995 2.574622 1.748515 21 22 23 21 H 0.000000 22 H 1.748520 0.000000 23 H 2.283755 2.909978 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758162 0.694454 -0.974386 2 8 0 -1.813720 1.148044 -0.186694 3 6 0 -2.400340 -0.000028 0.420153 4 6 0 -0.758173 -0.694379 -0.974451 5 1 0 -0.505779 1.345302 -1.794883 6 1 0 -2.194627 -0.000082 1.499448 7 1 0 -3.484275 -0.000022 0.244379 8 1 0 -0.505742 -1.345173 -1.794974 9 8 0 -1.813722 -1.148044 -0.186805 10 6 0 1.193982 1.364931 0.079546 11 6 0 2.110552 0.704104 -0.723602 12 6 0 2.110594 -0.703948 -0.723679 13 6 0 1.194091 -1.364931 0.079411 14 6 0 0.787467 -0.779300 1.416169 15 6 0 0.787422 0.779125 1.416251 16 1 0 1.088941 2.445098 -0.011457 17 1 0 2.650925 1.244324 -1.498576 18 1 0 2.650993 -1.244048 -1.498718 19 1 0 1.089102 -2.445091 -0.011730 20 1 0 -0.186798 -1.184733 1.710401 21 1 0 1.499509 1.141770 2.170599 22 1 0 -0.186861 1.184474 1.710538 23 1 0 1.499555 -1.141985 2.170497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093593 1.0139462 0.9497354 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 650.6375365164 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\na2615\Transition states lab\Exercise2_TS_B3LYM_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000044 -0.002109 0.000012 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) = -500.488665598 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283288 -0.000243263 0.000054194 2 8 -0.000163270 -0.000156849 0.000208151 3 6 -0.000090349 0.000000196 -0.000597651 4 6 -0.000280116 0.000242939 0.000052059 5 1 0.000051492 0.000006682 0.000046497 6 1 0.000194460 -0.000000046 -0.000110699 7 1 0.000070101 0.000000156 -0.000028700 8 1 0.000050611 -0.000006437 0.000045413 9 8 -0.000162589 0.000156747 0.000209800 10 6 0.000352986 -0.000046126 -0.000025677 11 6 -0.000040385 0.000063592 0.000006981 12 6 -0.000039575 -0.000064113 0.000006287 13 6 0.000350206 0.000045730 -0.000026327 14 6 -0.000000236 0.000014438 0.000016015 15 6 -0.000000580 -0.000013710 0.000014610 16 1 -0.000034940 -0.000006129 0.000011132 17 1 0.000015773 0.000007244 0.000024540 18 1 0.000016100 -0.000007333 0.000024893 19 1 -0.000034240 0.000005984 0.000011550 20 1 -0.000009787 0.000089033 0.000076006 21 1 0.000023409 -0.000002920 -0.000048208 22 1 -0.000009552 -0.000089309 0.000077399 23 1 0.000023769 0.000003492 -0.000048267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597651 RMS 0.000132215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320939 RMS 0.000061654 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08225 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22982 0.23903 0.25514 Eigenvalues --- 0.26025 0.27569 0.28222 0.29809 0.30385 Eigenvalues --- 0.30982 0.32066 0.33282 0.33972 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40703 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R4 R11 D4 D8 D35 1 -0.56339 -0.56333 -0.17301 0.17295 0.14701 D2 R2 D10 D9 D70 1 -0.14696 0.13291 -0.11393 0.11384 -0.10521 RFO step: Lambda0=2.363028560D-06 Lambda=-7.91484315D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185720 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 -0.00001 0.00000 -0.00020 -0.00019 2.63216 R2 2.62451 -0.00015 0.00000 0.00067 0.00068 2.62519 R3 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R4 4.37959 0.00024 0.00000 -0.00213 -0.00213 4.37746 R5 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69164 R6 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R7 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R8 2.69275 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R9 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R10 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 R11 4.37977 0.00023 0.00000 -0.00261 -0.00261 4.37716 R12 4.42344 0.00003 0.00000 0.01156 0.01157 4.43501 R13 4.42327 0.00003 0.00000 0.01177 0.01177 4.43504 R14 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62015 R15 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R16 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R17 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R18 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R19 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R20 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R21 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86321 R22 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R23 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R24 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R25 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R26 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R27 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 A1 1.90249 -0.00002 0.00000 -0.00023 -0.00023 1.90226 A2 1.99488 -0.00001 0.00000 -0.00013 -0.00013 1.99475 A3 1.86182 0.00011 0.00000 0.00300 0.00300 1.86481 A4 2.21947 0.00003 0.00000 -0.00097 -0.00097 2.21849 A5 1.86432 -0.00002 0.00000 -0.00010 -0.00010 1.86422 A6 1.54503 -0.00007 0.00000 -0.00041 -0.00041 1.54463 A7 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A8 1.91910 -0.00013 0.00000 -0.00112 -0.00112 1.91799 A9 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91616 A10 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A11 1.91990 0.00011 0.00000 0.00078 0.00079 1.92068 A12 1.91910 -0.00013 0.00000 -0.00110 -0.00110 1.91800 A13 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A14 2.21949 0.00003 0.00000 -0.00105 -0.00105 2.21844 A15 1.90251 -0.00002 0.00000 -0.00028 -0.00029 1.90222 A16 1.86428 -0.00002 0.00000 0.00000 0.00000 1.86429 A17 1.99489 -0.00001 0.00000 -0.00017 -0.00018 1.99471 A18 1.54497 -0.00007 0.00000 -0.00023 -0.00023 1.54473 A19 1.86185 0.00011 0.00000 0.00299 0.00299 1.86484 A20 1.82260 0.00011 0.00000 0.00109 0.00109 1.82369 A21 1.82261 0.00011 0.00000 0.00106 0.00106 1.82367 A22 1.06127 -0.00005 0.00000 -0.00402 -0.00402 1.05725 A23 1.86546 -0.00006 0.00000 -0.00001 0.00000 1.86546 A24 1.72697 0.00007 0.00000 0.00041 0.00041 1.72739 A25 1.63417 -0.00006 0.00000 0.00079 0.00079 1.63496 A26 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A27 2.09933 0.00002 0.00000 -0.00030 -0.00030 2.09903 A28 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A29 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01639 A30 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A31 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A32 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A33 2.06775 -0.00002 0.00000 -0.00024 -0.00024 2.06751 A34 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A35 2.09926 0.00001 0.00000 0.00010 0.00010 2.09935 A36 1.72695 0.00007 0.00000 0.00050 0.00050 1.72745 A37 1.63413 -0.00006 0.00000 0.00089 0.00089 1.63502 A38 1.73929 -0.00002 0.00000 0.00047 0.00046 1.73975 A39 2.09935 0.00002 0.00000 -0.00035 -0.00035 2.09900 A40 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A41 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A42 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A43 1.90987 0.00000 0.00000 0.00060 0.00061 1.91048 A44 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A45 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A46 1.90712 -0.00001 0.00000 0.00026 0.00027 1.90739 A47 1.84395 0.00003 0.00000 0.00037 0.00038 1.84433 A48 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A49 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A50 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A51 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A52 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A53 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A54 2.15475 0.00002 0.00000 0.00108 0.00108 2.15582 A55 2.15480 0.00002 0.00000 0.00103 0.00102 2.15582 D1 0.09960 -0.00005 0.00000 -0.00052 -0.00052 0.09908 D2 2.69896 -0.00004 0.00000 -0.00279 -0.00279 2.69617 D3 -1.90751 -0.00008 0.00000 -0.00184 -0.00184 -1.90936 D4 2.51034 -0.00001 0.00000 -0.00250 -0.00250 2.50784 D5 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D6 -2.00552 -0.00011 0.00000 -0.00329 -0.00329 -2.00881 D7 0.00008 0.00000 0.00000 -0.00025 -0.00025 -0.00017 D8 -2.51027 0.00001 0.00000 0.00231 0.00231 -2.50795 D9 1.76740 -0.00010 0.00000 -0.00104 -0.00104 1.76636 D10 -1.76736 0.00010 0.00000 0.00083 0.00083 -1.76653 D11 2.00548 0.00011 0.00000 0.00339 0.00339 2.00887 D12 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D13 3.01906 0.00002 0.00000 0.00115 0.00116 3.02022 D14 0.89966 0.00000 0.00000 0.00122 0.00122 0.90088 D15 -1.13703 0.00003 0.00000 0.00137 0.00137 -1.13566 D16 0.98635 0.00000 0.00000 0.00001 0.00001 0.98637 D17 -1.13305 -0.00002 0.00000 0.00008 0.00008 -1.13297 D18 3.11344 0.00001 0.00000 0.00023 0.00023 3.11368 D19 -1.25771 0.00000 0.00000 0.00122 0.00122 -1.25649 D20 2.90607 -0.00002 0.00000 0.00128 0.00128 2.90736 D21 0.86938 0.00001 0.00000 0.00144 0.00144 0.87082 D22 1.92796 -0.00007 0.00000 -0.00087 -0.00087 1.92708 D23 -2.24088 -0.00002 0.00000 -0.00037 -0.00037 -2.24125 D24 -0.15938 0.00006 0.00000 0.00069 0.00069 -0.15869 D25 -1.57956 -0.00002 0.00000 0.00220 0.00220 -1.57736 D26 -0.47986 -0.00003 0.00000 -0.00166 -0.00166 -0.48152 D27 2.59173 0.00001 0.00000 0.00196 0.00195 2.59369 D28 -2.59175 -0.00001 0.00000 -0.00191 -0.00191 -2.59366 D29 0.47985 0.00003 0.00000 0.00169 0.00168 0.48153 D30 1.57955 0.00002 0.00000 -0.00218 -0.00218 1.57738 D31 0.15938 -0.00006 0.00000 -0.00065 -0.00065 0.15872 D32 -1.92796 0.00007 0.00000 0.00091 0.00092 -1.92705 D33 2.24088 0.00002 0.00000 0.00040 0.00040 2.24128 D34 -0.09959 0.00005 0.00000 0.00042 0.00042 -0.09916 D35 -2.69902 0.00005 0.00000 0.00297 0.00297 -2.69606 D36 1.90750 0.00008 0.00000 0.00184 0.00184 1.90935 D37 -0.98629 0.00000 0.00000 -0.00009 -0.00009 -0.98638 D38 1.13312 0.00002 0.00000 -0.00016 -0.00016 1.13295 D39 -3.11338 -0.00001 0.00000 -0.00032 -0.00032 -3.11370 D40 1.25776 0.00000 0.00000 -0.00129 -0.00129 1.25647 D41 -2.90601 0.00002 0.00000 -0.00136 -0.00137 -2.90738 D42 -0.86932 -0.00001 0.00000 -0.00152 -0.00152 -0.87085 D43 -3.01902 -0.00002 0.00000 -0.00122 -0.00122 -3.02024 D44 -0.89961 0.00000 0.00000 -0.00129 -0.00129 -0.90090 D45 1.13708 -0.00003 0.00000 -0.00145 -0.00145 1.13563 D46 1.27607 0.00002 0.00000 -0.00518 -0.00518 1.27089 D47 -0.44628 -0.00004 0.00000 -0.00513 -0.00513 -0.45141 D48 -1.27602 -0.00002 0.00000 0.00505 0.00505 -1.27096 D49 0.44630 0.00004 0.00000 0.00506 0.00505 0.45136 D50 -1.13894 0.00002 0.00000 0.00017 0.00017 -1.13877 D51 1.75897 0.00003 0.00000 0.00098 0.00098 1.75996 D52 0.59882 -0.00001 0.00000 0.00128 0.00128 0.60010 D53 -2.78645 0.00000 0.00000 0.00209 0.00209 -2.78436 D54 -2.99622 0.00000 0.00000 -0.00063 -0.00063 -2.99685 D55 -0.09830 0.00001 0.00000 0.00019 0.00019 -0.09812 D56 1.22289 0.00005 0.00000 -0.00030 -0.00030 1.22259 D57 -2.95490 0.00003 0.00000 -0.00021 -0.00021 -2.95511 D58 -0.95846 0.00006 0.00000 0.00042 0.00042 -0.95804 D59 -0.56720 0.00000 0.00000 -0.00121 -0.00121 -0.56840 D60 1.53820 -0.00002 0.00000 -0.00112 -0.00112 1.53708 D61 -2.74855 0.00001 0.00000 -0.00049 -0.00048 -2.74903 D62 3.01201 -0.00001 0.00000 0.00055 0.00055 3.01256 D63 -1.16578 -0.00002 0.00000 0.00064 0.00064 -1.16514 D64 0.83066 0.00001 0.00000 0.00127 0.00127 0.83193 D65 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D66 2.89921 0.00001 0.00000 0.00079 0.00079 2.90000 D67 -2.89924 -0.00001 0.00000 -0.00071 -0.00071 -2.89995 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 1.13892 -0.00002 0.00000 -0.00014 -0.00014 1.13878 D70 -0.59878 0.00001 0.00000 -0.00142 -0.00142 -0.60019 D71 2.99619 0.00000 0.00000 0.00071 0.00071 2.99690 D72 -1.75901 -0.00003 0.00000 -0.00089 -0.00089 -1.75990 D73 2.78648 0.00000 0.00000 -0.00217 -0.00217 2.78431 D74 0.09826 -0.00001 0.00000 -0.00004 -0.00004 0.09822 D75 -1.22289 -0.00005 0.00000 0.00031 0.00031 -1.22258 D76 0.95846 -0.00006 0.00000 -0.00041 -0.00042 0.95805 D77 2.95490 -0.00003 0.00000 0.00022 0.00022 2.95512 D78 0.56715 0.00000 0.00000 0.00137 0.00137 0.56852 D79 2.74850 -0.00001 0.00000 0.00065 0.00065 2.74915 D80 -1.53825 0.00002 0.00000 0.00129 0.00129 -1.53696 D81 -3.01199 0.00001 0.00000 -0.00059 -0.00059 -3.01258 D82 -0.83064 -0.00001 0.00000 -0.00131 -0.00132 -0.83195 D83 1.16580 0.00002 0.00000 -0.00068 -0.00068 1.16512 D84 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D85 -2.08970 0.00001 0.00000 0.00009 0.00009 -2.08960 D86 2.15941 -0.00001 0.00000 -0.00003 -0.00003 2.15938 D87 -2.15937 0.00001 0.00000 -0.00013 -0.00013 -2.15951 D88 2.03409 0.00002 0.00000 0.00005 0.00005 2.03414 D89 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D90 2.08975 -0.00001 0.00000 -0.00028 -0.00028 2.08947 D91 0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00007 D92 -2.03405 -0.00002 0.00000 -0.00022 -0.00022 -2.03427 D93 -1.77942 0.00005 0.00000 0.00545 0.00546 -1.77397 D94 0.41227 0.00004 0.00000 0.00511 0.00511 0.41738 D95 2.48430 0.00004 0.00000 0.00522 0.00521 2.48952 D96 1.77937 -0.00005 0.00000 -0.00530 -0.00530 1.77407 D97 -0.41232 -0.00004 0.00000 -0.00495 -0.00495 -0.41727 D98 -2.48436 -0.00004 0.00000 -0.00505 -0.00505 -2.48941 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009802 0.001800 NO RMS Displacement 0.001857 0.001200 NO Predicted change in Energy=-2.775827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740130 0.694758 -0.998579 2 8 0 -1.822873 1.147702 -0.248493 3 6 0 -2.430295 -0.000373 0.336096 4 6 0 -0.739945 -0.694432 -0.998926 5 1 0 -0.460691 1.344979 -1.810775 6 1 0 -2.261566 -0.000640 1.421712 7 1 0 -3.507342 -0.000424 0.122585 8 1 0 -0.460456 -1.344129 -1.811531 9 8 0 -1.822633 -1.148000 -0.249105 10 6 0 1.176399 1.364730 0.116771 11 6 0 2.118747 0.704270 -0.656675 12 6 0 2.118872 -0.703519 -0.657061 13 6 0 1.176589 -1.364548 0.115995 14 6 0 0.728576 -0.779407 1.439840 15 6 0 0.728422 0.778787 1.440265 16 1 0 1.074561 2.444989 0.023200 17 1 0 2.684353 1.244960 -1.413078 18 1 0 2.684575 -1.243695 -1.413757 19 1 0 1.074974 -2.444782 0.021871 20 1 0 -0.254640 -1.184136 1.703756 21 1 0 1.416725 1.141569 2.216258 22 1 0 -0.254891 1.183181 1.704340 23 1 0 1.417004 -1.142478 2.215585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392882 0.000000 3 C 2.263011 1.424353 0.000000 4 C 1.389191 2.264805 2.263026 0.000000 5 H 1.077282 2.082110 3.209106 2.212754 0.000000 6 H 2.942134 2.073819 1.098650 2.942137 3.937362 7 H 3.065575 2.072034 1.098006 3.065603 3.850983 8 H 2.212729 3.241679 3.209088 1.077286 2.689108 9 O 2.264792 2.295702 1.424346 1.392900 3.241704 10 C 2.316452 3.029216 3.862622 3.026103 2.529009 11 C 2.879264 3.987431 4.709129 3.200878 2.897577 12 C 3.200892 4.373934 4.709108 2.879199 3.490208 13 C 3.026025 3.929507 3.862516 2.316291 3.706031 14 C 3.205643 3.615814 3.435638 2.848044 4.061265 15 C 2.848099 3.081737 3.435662 3.205640 3.507681 16 H 2.720376 3.186204 4.285057 3.767378 2.632582 17 H 3.493081 4.656265 5.547079 3.957092 3.171667 18 H 3.957092 5.233900 5.547047 3.493009 4.092866 19 H 3.767310 4.623478 4.284948 2.720235 4.480976 20 H 3.326944 3.421710 2.829358 2.789233 4.334837 21 H 3.897029 4.070630 4.431546 4.284803 4.447816 22 H 2.789226 2.504672 2.829359 3.326914 3.524850 23 H 4.284800 4.670482 4.431545 3.896955 5.091636 6 7 8 9 10 6 H 0.000000 7 H 1.799914 0.000000 8 H 3.937362 3.850955 0.000000 9 O 2.073820 2.072035 2.082107 0.000000 10 C 3.922590 4.878638 3.706151 3.929615 0.000000 11 C 4.899360 5.723348 3.490260 4.373957 1.386522 12 C 4.899345 5.723327 2.897605 3.987413 2.400984 13 C 3.922506 4.878533 2.528970 3.029113 2.729278 14 C 3.089944 4.503885 3.507723 3.081731 2.558981 15 C 3.089964 4.503903 4.061327 3.615849 1.515141 16 H 4.366541 5.194589 4.481063 4.623577 1.089076 17 H 5.835210 6.499718 4.092917 5.233930 2.151443 18 H 5.835185 6.499685 3.171677 4.656232 3.379496 19 H 4.366450 5.194482 2.632554 3.186094 3.812043 20 H 2.346906 3.805437 3.524940 2.504711 3.326126 21 H 3.932654 5.471202 5.091717 4.670502 2.124948 22 H 2.346925 3.805431 4.334847 3.421720 2.145210 23 H 3.932672 5.471209 4.447829 4.070624 3.278567 11 12 13 14 15 11 C 0.000000 12 C 1.407790 0.000000 13 C 2.400977 1.386533 0.000000 14 C 2.920488 2.517077 1.515148 0.000000 15 C 2.517084 2.920507 2.558991 1.558194 0.000000 16 H 2.140714 3.386214 3.812033 3.538829 2.214524 17 H 1.088302 2.165156 3.379490 4.007776 3.490638 18 H 2.165157 1.088301 2.151457 3.490633 4.007794 19 H 3.386209 2.140717 1.089077 2.214521 3.538833 20 H 3.843264 3.382013 2.145216 1.095523 2.211087 21 H 2.989617 3.486161 3.278627 2.183237 1.098880 22 H 3.381997 3.843254 3.326094 2.211090 1.095524 23 H 3.486086 2.989548 2.124946 1.098878 2.183237 16 17 18 19 20 16 H 0.000000 17 H 2.468683 0.000000 18 H 4.273568 2.488655 0.000000 19 H 4.889771 4.273567 2.468695 0.000000 20 H 4.214451 4.924717 4.285023 2.487134 0.000000 21 H 2.574002 3.845731 4.524814 4.218298 2.909471 22 H 2.487134 4.285005 4.924705 4.214422 2.367317 23 H 4.218263 4.524735 3.845661 2.573978 1.748742 21 22 23 21 H 0.000000 22 H 1.748740 0.000000 23 H 2.284047 2.909518 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758503 0.694532 -0.971847 2 8 0 -1.815489 1.147857 -0.186102 3 6 0 -2.403136 0.000051 0.418872 4 6 0 -0.758483 -0.694659 -0.971733 5 1 0 -0.506328 1.344448 -1.793159 6 1 0 -2.198173 0.000125 1.498235 7 1 0 -3.486724 0.000060 0.241523 8 1 0 -0.506416 -1.344660 -1.793016 9 8 0 -1.815524 -1.147845 -0.185948 10 6 0 1.194350 1.364641 0.078518 11 6 0 2.110214 0.703810 -0.725806 12 6 0 2.110172 -0.703980 -0.725721 13 6 0 1.194212 -1.364637 0.078656 14 6 0 0.790815 -0.779000 1.416555 15 6 0 0.790847 0.779194 1.416460 16 1 0 1.089557 2.444882 -0.011957 17 1 0 2.650252 1.244178 -1.500894 18 1 0 2.650176 -1.244477 -1.500742 19 1 0 1.089384 -2.444889 -0.011651 20 1 0 -0.183064 -1.183522 1.713361 21 1 0 1.504773 1.142151 2.168863 22 1 0 -0.183033 1.183796 1.713155 23 1 0 1.504777 -1.141896 2.168950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100650 1.0129566 0.9488532 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 650.5602345913 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\na2615\Transition states lab\Exercise2_TS_B3LYM_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000345 0.000014 Ang= 0.04 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) = -500.488668689 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049586 -0.000130025 -0.000032640 2 8 0.000010854 0.000069654 -0.000020755 3 6 -0.000095445 -0.000000065 -0.000002871 4 6 -0.000057850 0.000130738 -0.000036030 5 1 0.000022185 0.000017774 0.000030893 6 1 0.000016611 0.000000220 0.000010697 7 1 0.000003094 -0.000000322 -0.000014757 8 1 0.000024115 -0.000017800 0.000032454 9 8 0.000013527 -0.000070143 -0.000020020 10 6 0.000100781 -0.000009399 0.000022367 11 6 -0.000030636 0.000052060 0.000004322 12 6 -0.000035245 -0.000053001 0.000005264 13 6 0.000106207 0.000011044 0.000023851 14 6 -0.000006574 -0.000002556 -0.000036356 15 6 -0.000006077 0.000002066 -0.000035008 16 1 -0.000027409 -0.000005695 -0.000013576 17 1 0.000004931 0.000004303 0.000008153 18 1 0.000004784 -0.000004508 0.000007979 19 1 -0.000028965 0.000005916 -0.000014583 20 1 0.000003099 0.000010119 0.000046875 21 1 0.000011898 0.000000316 -0.000006411 22 1 0.000003575 -0.000010347 0.000046411 23 1 0.000012130 -0.000000349 -0.000006258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130738 RMS 0.000039351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049567 RMS 0.000012865 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00052 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32064 0.33287 0.33983 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D4 D2 1 -0.56752 -0.56583 0.16949 -0.16897 -0.14619 D35 R2 D9 D10 D52 1 0.14567 0.13202 0.11818 -0.11753 0.10486 RFO step: Lambda0=2.245771394D-07 Lambda=-9.81712128D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116076 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00002 0.00000 0.00015 0.00015 2.63231 R2 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R3 2.03577 -0.00001 0.00000 0.00000 0.00000 2.03577 R4 4.37746 0.00004 0.00000 -0.00257 -0.00257 4.37489 R5 2.69164 0.00003 0.00000 0.00030 0.00030 2.69194 R6 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 R7 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R8 2.69162 0.00003 0.00000 0.00037 0.00037 2.69199 R9 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03573 R10 2.63220 0.00002 0.00000 -0.00005 -0.00005 2.63215 R11 4.37716 0.00004 0.00000 -0.00075 -0.00075 4.37640 R12 4.43501 0.00001 0.00000 0.00848 0.00848 4.44349 R13 4.43504 0.00002 0.00000 0.00856 0.00856 4.44361 R14 2.62015 -0.00004 0.00000 0.00023 0.00023 2.62038 R15 2.86320 -0.00001 0.00000 -0.00002 -0.00002 2.86318 R16 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R17 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R18 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R19 2.62017 -0.00004 0.00000 0.00012 0.00012 2.62029 R20 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R21 2.86321 -0.00001 0.00000 -0.00010 -0.00010 2.86312 R22 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R23 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R24 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R25 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R26 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R27 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 A1 1.90226 0.00002 0.00000 -0.00001 -0.00001 1.90225 A2 1.99475 -0.00002 0.00000 -0.00030 -0.00030 1.99444 A3 1.86481 0.00000 0.00000 0.00079 0.00079 1.86560 A4 2.21849 0.00001 0.00000 -0.00017 -0.00017 2.21832 A5 1.86422 0.00000 0.00000 0.00026 0.00026 1.86448 A6 1.54463 -0.00002 0.00000 -0.00021 -0.00021 1.54442 A7 1.86545 -0.00001 0.00000 0.00002 0.00002 1.86548 A8 1.91799 -0.00001 0.00000 -0.00006 -0.00006 1.91793 A9 1.91616 0.00000 0.00000 0.00000 0.00000 1.91617 A10 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A11 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A12 1.91800 -0.00001 0.00000 -0.00012 -0.00012 1.91787 A13 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91613 A14 2.21844 0.00001 0.00000 0.00014 0.00014 2.21858 A15 1.90222 0.00002 0.00000 0.00019 0.00019 1.90241 A16 1.86429 0.00000 0.00000 -0.00014 -0.00014 1.86414 A17 1.99471 -0.00002 0.00000 -0.00010 -0.00010 1.99461 A18 1.54473 -0.00002 0.00000 -0.00081 -0.00081 1.54392 A19 1.86484 0.00000 0.00000 0.00067 0.00067 1.86551 A20 1.82369 0.00001 0.00000 -0.00019 -0.00019 1.82350 A21 1.82367 0.00001 0.00000 -0.00009 -0.00009 1.82358 A22 1.05725 -0.00001 0.00000 -0.00240 -0.00240 1.05485 A23 1.86546 -0.00001 0.00000 -0.00001 -0.00001 1.86544 A24 1.72739 0.00000 0.00000 0.00013 0.00013 1.72752 A25 1.63496 0.00000 0.00000 0.00111 0.00111 1.63606 A26 1.73975 -0.00001 0.00000 -0.00048 -0.00048 1.73927 A27 2.09903 0.00000 0.00000 -0.00043 -0.00043 2.09860 A28 2.08072 0.00000 0.00000 0.00011 0.00011 2.08083 A29 2.01639 0.00000 0.00000 -0.00001 -0.00001 2.01638 A30 2.06753 0.00000 0.00000 -0.00018 -0.00018 2.06735 A31 2.09934 0.00000 0.00000 0.00007 0.00007 2.09941 A32 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A33 2.06751 0.00000 0.00000 -0.00005 -0.00005 2.06746 A34 2.09046 0.00000 0.00000 0.00008 0.00008 2.09053 A35 2.09935 0.00000 0.00000 0.00001 0.00001 2.09936 A36 1.72745 0.00000 0.00000 -0.00024 -0.00024 1.72721 A37 1.63502 0.00000 0.00000 0.00071 0.00071 1.63573 A38 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A39 2.09900 0.00000 0.00000 -0.00024 -0.00024 2.09876 A40 2.08071 0.00000 0.00000 0.00018 0.00018 2.08089 A41 2.01638 0.00000 0.00000 0.00008 0.00008 2.01645 A42 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96752 A43 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A44 1.87965 -0.00001 0.00000 -0.00021 -0.00021 1.87944 A45 1.94904 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A46 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A47 1.84433 0.00000 0.00000 -0.00010 -0.00009 1.84423 A48 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96754 A49 1.87966 -0.00001 0.00000 -0.00029 -0.00029 1.87937 A50 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A51 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90728 A52 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A53 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A54 2.15582 0.00001 0.00000 0.00009 0.00008 2.15591 A55 2.15582 0.00001 0.00000 -0.00003 -0.00004 2.15579 D1 0.09908 0.00000 0.00000 -0.00043 -0.00043 0.09865 D2 2.69617 0.00002 0.00000 -0.00117 -0.00117 2.69500 D3 -1.90936 -0.00001 0.00000 -0.00114 -0.00114 -1.91050 D4 2.50784 0.00001 0.00000 0.00008 0.00008 2.50791 D5 0.00005 0.00000 0.00000 -0.00026 -0.00026 -0.00021 D6 -2.00881 -0.00001 0.00000 -0.00107 -0.00107 -2.00988 D7 -0.00017 0.00000 0.00000 0.00099 0.00099 0.00082 D8 -2.50795 -0.00001 0.00000 0.00065 0.00065 -2.50730 D9 1.76636 -0.00002 0.00000 -0.00016 -0.00016 1.76621 D10 -1.76653 0.00002 0.00000 0.00113 0.00113 -1.76540 D11 2.00887 0.00001 0.00000 0.00079 0.00079 2.00966 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 3.02022 0.00002 0.00000 0.00067 0.00067 3.02089 D14 0.90088 0.00002 0.00000 0.00084 0.00084 0.90172 D15 -1.13566 0.00002 0.00000 0.00068 0.00068 -1.13498 D16 0.98637 0.00000 0.00000 0.00016 0.00016 0.98653 D17 -1.13297 0.00000 0.00000 0.00034 0.00034 -1.13264 D18 3.11368 0.00000 0.00000 0.00018 0.00018 3.11385 D19 -1.25649 0.00000 0.00000 0.00037 0.00037 -1.25612 D20 2.90736 -0.00001 0.00000 0.00054 0.00054 2.90790 D21 0.87082 -0.00001 0.00000 0.00039 0.00039 0.87121 D22 1.92708 -0.00002 0.00000 0.00077 0.00077 1.92785 D23 -2.24125 0.00000 0.00000 0.00100 0.00100 -2.24025 D24 -0.15869 0.00000 0.00000 0.00095 0.00095 -0.15774 D25 -1.57736 0.00001 0.00000 0.00133 0.00133 -1.57603 D26 -0.48152 0.00001 0.00000 -0.00121 -0.00121 -0.48273 D27 2.59369 0.00000 0.00000 0.00123 0.00123 2.59492 D28 -2.59366 0.00000 0.00000 -0.00132 -0.00132 -2.59497 D29 0.48153 -0.00001 0.00000 0.00123 0.00123 0.48276 D30 1.57738 -0.00001 0.00000 -0.00132 -0.00132 1.57605 D31 0.15872 0.00000 0.00000 -0.00111 -0.00111 0.15762 D32 -1.92705 0.00002 0.00000 -0.00097 -0.00097 -1.92801 D33 2.24128 0.00000 0.00000 -0.00113 -0.00113 2.24015 D34 -0.09916 0.00000 0.00000 0.00084 0.00084 -0.09832 D35 -2.69606 -0.00002 0.00000 0.00048 0.00048 -2.69558 D36 1.90935 0.00001 0.00000 0.00112 0.00112 1.91047 D37 -0.98638 0.00000 0.00000 -0.00010 -0.00010 -0.98648 D38 1.13295 0.00000 0.00000 -0.00022 -0.00022 1.13273 D39 -3.11370 0.00000 0.00000 -0.00006 -0.00007 -3.11376 D40 1.25647 0.00000 0.00000 -0.00028 -0.00028 1.25619 D41 -2.90738 0.00001 0.00000 -0.00040 -0.00040 -2.90778 D42 -0.87085 0.00001 0.00000 -0.00025 -0.00025 -0.87109 D43 -3.02024 -0.00002 0.00000 -0.00057 -0.00057 -3.02081 D44 -0.90090 -0.00002 0.00000 -0.00070 -0.00070 -0.90160 D45 1.13563 -0.00002 0.00000 -0.00054 -0.00054 1.13509 D46 1.27089 -0.00001 0.00000 -0.00389 -0.00389 1.26699 D47 -0.45141 -0.00001 0.00000 -0.00346 -0.00346 -0.45487 D48 -1.27096 0.00001 0.00000 0.00435 0.00435 -1.26662 D49 0.45136 0.00001 0.00000 0.00376 0.00376 0.45512 D50 -1.13877 0.00000 0.00000 -0.00005 -0.00005 -1.13883 D51 1.75996 0.00000 0.00000 -0.00011 -0.00011 1.75984 D52 0.60010 0.00000 0.00000 0.00123 0.00123 0.60133 D53 -2.78436 0.00000 0.00000 0.00117 0.00117 -2.78319 D54 -2.99685 0.00001 0.00000 0.00040 0.00040 -2.99645 D55 -0.09812 0.00001 0.00000 0.00034 0.00034 -0.09778 D56 1.22259 0.00000 0.00000 -0.00055 -0.00055 1.22204 D57 -2.95511 0.00000 0.00000 -0.00091 -0.00090 -2.95601 D58 -0.95804 0.00000 0.00000 -0.00080 -0.00080 -0.95883 D59 -0.56840 0.00000 0.00000 -0.00130 -0.00130 -0.56970 D60 1.53708 0.00000 0.00000 -0.00165 -0.00165 1.53543 D61 -2.74903 0.00000 0.00000 -0.00155 -0.00155 -2.75058 D62 3.01256 -0.00001 0.00000 -0.00053 -0.00054 3.01202 D63 -1.16514 -0.00001 0.00000 -0.00089 -0.00089 -1.16603 D64 0.83193 -0.00001 0.00000 -0.00078 -0.00078 0.83115 D65 0.00005 0.00000 0.00000 -0.00025 -0.00025 -0.00020 D66 2.90000 0.00000 0.00000 -0.00006 -0.00006 2.89994 D67 -2.89995 0.00000 0.00000 -0.00019 -0.00019 -2.90014 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.13878 0.00000 0.00000 -0.00003 -0.00003 1.13876 D70 -0.60019 0.00000 0.00000 -0.00066 -0.00066 -0.60086 D71 2.99690 -0.00001 0.00000 -0.00072 -0.00072 2.99618 D72 -1.75990 0.00000 0.00000 -0.00023 -0.00023 -1.76013 D73 2.78431 0.00000 0.00000 -0.00086 -0.00086 2.78345 D74 0.09822 -0.00001 0.00000 -0.00091 -0.00091 0.09730 D75 -1.22258 0.00000 0.00000 0.00040 0.00040 -1.22218 D76 0.95805 0.00000 0.00000 0.00065 0.00065 0.95869 D77 2.95512 0.00000 0.00000 0.00074 0.00074 2.95586 D78 0.56852 0.00000 0.00000 0.00051 0.00051 0.56903 D79 2.74915 0.00000 0.00000 0.00076 0.00076 2.74991 D80 -1.53696 0.00000 0.00000 0.00085 0.00085 -1.53611 D81 -3.01258 0.00001 0.00000 0.00060 0.00060 -3.01199 D82 -0.83195 0.00001 0.00000 0.00084 0.00084 -0.83111 D83 1.16512 0.00001 0.00000 0.00093 0.00093 1.16605 D84 -0.00006 0.00000 0.00000 0.00042 0.00042 0.00036 D85 -2.08960 0.00001 0.00000 0.00089 0.00089 -2.08872 D86 2.15938 0.00001 0.00000 0.00110 0.00110 2.16049 D87 -2.15951 -0.00001 0.00000 -0.00024 -0.00024 -2.15975 D88 2.03414 0.00000 0.00000 0.00022 0.00022 2.03436 D89 -0.00006 0.00000 0.00000 0.00044 0.00044 0.00037 D90 2.08947 -0.00001 0.00000 0.00003 0.00003 2.08950 D91 -0.00007 0.00000 0.00000 0.00049 0.00049 0.00042 D92 -2.03427 0.00000 0.00000 0.00071 0.00071 -2.03356 D93 -1.77397 0.00001 0.00000 0.00299 0.00299 -1.77098 D94 0.41738 0.00001 0.00000 0.00326 0.00326 0.42064 D95 2.48952 0.00001 0.00000 0.00299 0.00299 2.49250 D96 1.77407 -0.00001 0.00000 -0.00362 -0.00362 1.77044 D97 -0.41727 -0.00001 0.00000 -0.00392 -0.00392 -0.42119 D98 -2.48941 -0.00001 0.00000 -0.00368 -0.00368 -2.49309 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006435 0.001800 NO RMS Displacement 0.001161 0.001200 YES Predicted change in Energy=-3.785647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739761 0.694858 -0.997862 2 8 0 -1.823209 1.147942 -0.248731 3 6 0 -2.431844 -0.000249 0.334752 4 6 0 -0.739841 -0.694359 -0.998361 5 1 0 -0.460116 1.344965 -1.810077 6 1 0 -2.264956 -0.000592 1.420662 7 1 0 -3.508475 -0.000278 0.119179 8 1 0 -0.459663 -1.344122 -1.810642 9 8 0 -1.823055 -1.148045 -0.249419 10 6 0 1.175710 1.364526 0.116657 11 6 0 2.118250 0.704272 -0.656951 12 6 0 2.118493 -0.703484 -0.657270 13 6 0 1.176428 -1.364525 0.116156 14 6 0 0.729655 -0.779470 1.440399 15 6 0 0.729514 0.778688 1.440788 16 1 0 1.073280 2.444714 0.022972 17 1 0 2.683694 1.245060 -1.413398 18 1 0 2.684131 -1.243721 -1.413971 19 1 0 1.074231 -2.444673 0.021789 20 1 0 -0.253214 -1.184054 1.705913 21 1 0 1.419261 1.141376 2.215555 22 1 0 -0.253324 1.182946 1.706872 23 1 0 1.419148 -1.142414 2.215281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392961 0.000000 3 C 2.263223 1.424511 0.000000 4 C 1.389217 2.264885 2.263152 0.000000 5 H 1.077281 2.081980 3.208988 2.212684 0.000000 6 H 2.942640 2.073920 1.098659 2.942612 3.937721 7 H 3.065415 2.072170 1.098001 3.065286 3.850221 8 H 2.212805 3.241791 3.209083 1.077261 2.689087 9 O 2.264947 2.295987 1.424540 1.392875 3.241660 10 C 2.315089 3.028850 3.863240 3.025163 2.527570 11 C 2.878288 3.987303 4.709903 3.200221 2.896232 12 C 3.200153 4.373979 4.710012 2.878628 3.489173 13 C 3.025537 3.929816 3.863762 2.315892 3.705399 14 C 3.205923 3.617346 3.438708 2.848545 4.061326 15 C 2.848300 3.083378 3.438639 3.205982 3.507707 16 H 2.718680 3.185136 4.284968 3.766207 2.630745 17 H 3.492197 4.655969 5.547572 3.956538 3.170311 18 H 3.956548 5.233922 5.547743 3.492579 4.092002 19 H 3.766551 4.623334 4.285524 2.719404 4.480101 20 H 3.328278 3.423992 2.833355 2.791004 4.336004 21 H 3.897025 4.072635 4.435282 4.284962 4.447383 22 H 2.791136 2.508017 2.833480 3.328553 3.526746 23 H 4.284943 4.672254 4.435207 3.897368 5.091383 6 7 8 9 10 6 H 0.000000 7 H 1.800054 0.000000 8 H 3.937701 3.850375 0.000000 9 O 2.073909 2.072166 2.081996 0.000000 10 C 3.924559 4.878964 3.704822 3.929328 0.000000 11 C 4.901613 5.723531 3.488920 4.373906 1.386646 12 C 4.901682 5.723647 2.896131 3.987453 2.400930 13 C 3.924943 4.879497 2.527798 3.029424 2.729052 14 C 3.094307 4.507161 3.507503 3.083449 2.558903 15 C 3.094275 4.507104 4.061067 3.617279 1.515131 16 H 4.367709 5.194201 4.479658 4.622865 1.089070 17 H 5.837181 6.499432 4.091743 5.233793 2.151593 18 H 5.837292 6.499620 3.170310 4.656185 3.379513 19 H 4.368129 5.194780 2.630940 3.185760 3.811731 20 H 2.351395 3.809957 3.526245 2.507792 3.326082 21 H 3.938197 5.475467 5.091004 4.672275 2.124732 22 H 2.351455 3.810091 4.336076 3.424128 2.145669 23 H 3.937994 5.475361 4.447322 4.072672 3.278450 11 12 13 14 15 11 C 0.000000 12 C 1.407756 0.000000 13 C 2.400968 1.386597 0.000000 14 C 2.920372 2.516915 1.515096 0.000000 15 C 2.516871 2.920264 2.558856 1.558158 0.000000 16 H 2.140887 3.386200 3.811775 3.538721 2.214502 17 H 1.088296 2.165180 3.379545 4.007637 3.490372 18 H 2.165174 1.088301 2.151523 3.490406 4.007532 19 H 3.386225 2.140874 1.089067 2.214517 3.538706 20 H 3.843533 3.382392 2.145641 1.095544 2.210973 21 H 2.988468 3.485047 3.278107 2.183134 1.098889 22 H 3.382478 3.843605 3.326286 2.210958 1.095535 23 H 3.485500 2.988861 2.124752 1.098895 2.183132 16 17 18 19 20 16 H 0.000000 17 H 2.468959 0.000000 18 H 4.273664 2.488782 0.000000 19 H 4.889387 4.273671 2.468900 0.000000 20 H 4.214242 4.925051 4.285467 2.487478 0.000000 21 H 2.574065 3.844326 4.523499 4.217985 2.909386 22 H 2.487460 4.285559 4.925141 4.214443 2.367000 23 H 4.218214 4.523982 3.844725 2.574151 1.748709 21 22 23 21 H 0.000000 22 H 1.748721 0.000000 23 H 2.283789 2.909113 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758455 0.694884 -0.970593 2 8 0 -1.815912 1.147972 -0.185205 3 6 0 -2.404461 -0.000220 0.418533 4 6 0 -0.758571 -0.694333 -0.971110 5 1 0 -0.506458 1.345001 -1.791800 6 1 0 -2.200906 -0.000582 1.498170 7 1 0 -3.487773 -0.000230 0.239533 8 1 0 -0.506063 -1.344087 -1.792421 9 8 0 -1.815816 -1.148015 -0.185932 10 6 0 1.193661 1.364509 0.078448 11 6 0 2.109460 0.704254 -0.726636 12 6 0 2.109672 -0.703502 -0.726984 13 6 0 1.194322 -1.364543 0.077882 14 6 0 0.792645 -0.779502 1.416500 15 6 0 0.792541 0.778656 1.416918 16 1 0 1.088133 2.444700 -0.011698 17 1 0 2.648978 1.245046 -1.501784 18 1 0 2.649359 -1.243736 -1.502410 19 1 0 1.088973 -2.444687 -0.012988 20 1 0 -0.180677 -1.184076 1.715131 21 1 0 1.508127 1.141322 2.167894 22 1 0 -0.180720 1.182924 1.716129 23 1 0 1.507972 -1.142467 2.167589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100534 1.0126938 0.9486280 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 650.5226894403 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\na2615\Transition states lab\Exercise2_TS_B3LYM_EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000180 -0.000190 -0.000042 Ang= -0.03 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) = -500.488668961 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 -0.000015672 0.000028792 0.000008382 2 8 -0.000010222 -0.000051276 0.000018403 3 6 0.000044866 0.000001036 -0.000039624 4 6 0.000020964 -0.000031328 0.000020994 5 1 0.000001756 0.000001981 0.000002236 6 1 0.000010293 0.000000016 -0.000003913 7 1 0.000001116 0.000001347 -0.000003384 8 1 -0.000007108 -0.000002015 -0.000005449 9 8 -0.000018110 0.000052639 0.000015790 10 6 0.000000245 -0.000012317 0.000001306 11 6 -0.000008547 -0.000009747 -0.000001318 12 6 0.000011989 0.000012939 -0.000006105 13 6 -0.000024758 0.000005774 -0.000005287 14 6 0.000007158 -0.000004996 0.000015786 15 6 0.000006502 0.000006805 0.000007946 16 1 -0.000000916 -0.000000291 -0.000006010 17 1 -0.000000489 -0.000000503 -0.000001435 18 1 0.000000343 0.000001209 -0.000000510 19 1 0.000005976 -0.000000983 -0.000001833 20 1 -0.000007450 -0.000005012 -0.000010255 21 1 -0.000003197 -0.000001126 0.000001609 22 1 -0.000011055 0.000005487 -0.000008105 23 1 -0.000003685 0.000001569 0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052639 RMS 0.000015028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044838 RMS 0.000006203 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03931 0.00054 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16201 Eigenvalues --- 0.16906 0.18893 0.23008 0.23904 0.25516 Eigenvalues --- 0.26021 0.27563 0.28224 0.29803 0.30385 Eigenvalues --- 0.30980 0.32066 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40704 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D4 D2 1 -0.56671 -0.56339 0.17211 -0.17111 -0.14888 D35 R2 D9 D10 D52 1 0.14789 0.13152 0.11619 -0.11501 0.10631 RFO step: Lambda0=1.101588928D-08 Lambda=-1.03087973D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038071 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63231 -0.00002 0.00000 -0.00029 -0.00029 2.63202 R2 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R3 2.03577 0.00000 0.00000 -0.00006 -0.00006 2.03571 R4 4.37489 -0.00001 0.00000 0.00261 0.00261 4.37749 R5 2.69194 -0.00004 0.00000 -0.00009 -0.00009 2.69185 R6 2.07616 0.00000 0.00000 0.00000 0.00000 2.07617 R7 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R8 2.69199 -0.00004 0.00000 -0.00026 -0.00026 2.69173 R9 2.03573 0.00000 0.00000 0.00006 0.00006 2.03579 R10 2.63215 -0.00001 0.00000 0.00022 0.00022 2.63237 R11 4.37640 -0.00001 0.00000 -0.00215 -0.00215 4.37425 R12 4.44349 0.00000 0.00000 -0.00124 -0.00124 4.44225 R13 4.44361 -0.00001 0.00000 -0.00152 -0.00152 4.44208 R14 2.62038 0.00000 0.00000 -0.00018 -0.00018 2.62020 R15 2.86318 0.00000 0.00000 -0.00009 -0.00009 2.86309 R16 2.05804 0.00000 0.00000 -0.00001 -0.00001 2.05804 R17 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R18 2.05658 0.00000 0.00000 0.00001 0.00001 2.05660 R19 2.62029 0.00001 0.00000 0.00011 0.00011 2.62040 R20 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R21 2.86312 0.00000 0.00000 0.00012 0.00012 2.86323 R22 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R23 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R24 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07027 R25 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R26 2.07660 0.00000 0.00000 0.00001 0.00001 2.07661 R27 2.07026 0.00000 0.00000 0.00004 0.00004 2.07030 A1 1.90225 -0.00001 0.00000 0.00021 0.00021 1.90246 A2 1.99444 0.00000 0.00000 0.00026 0.00026 1.99470 A3 1.86560 0.00001 0.00000 -0.00014 -0.00014 1.86546 A4 2.21832 0.00000 0.00000 0.00048 0.00048 2.21880 A5 1.86448 0.00000 0.00000 -0.00055 -0.00055 1.86394 A6 1.54442 0.00000 0.00000 -0.00081 -0.00081 1.54361 A7 1.86548 0.00000 0.00000 -0.00004 -0.00004 1.86544 A8 1.91793 0.00000 0.00000 -0.00009 -0.00009 1.91783 A9 1.91617 0.00000 0.00000 -0.00006 -0.00006 1.91611 A10 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A11 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A12 1.91787 0.00000 0.00000 0.00007 0.00007 1.91794 A13 1.91613 0.00000 0.00000 0.00007 0.00007 1.91619 A14 2.21858 0.00000 0.00000 -0.00032 -0.00032 2.21825 A15 1.90241 -0.00001 0.00000 -0.00030 -0.00030 1.90211 A16 1.86414 0.00000 0.00000 0.00051 0.00051 1.86466 A17 1.99461 0.00000 0.00000 -0.00025 -0.00025 1.99436 A18 1.54392 0.00000 0.00000 0.00076 0.00076 1.54468 A19 1.86551 0.00001 0.00000 0.00011 0.00011 1.86563 A20 1.82350 0.00000 0.00000 0.00031 0.00031 1.82380 A21 1.82358 0.00000 0.00000 0.00005 0.00005 1.82362 A22 1.05485 0.00001 0.00000 0.00040 0.00040 1.05525 A23 1.86544 0.00001 0.00000 0.00005 0.00005 1.86550 A24 1.72752 0.00000 0.00000 -0.00050 -0.00050 1.72702 A25 1.63606 0.00000 0.00000 -0.00064 -0.00064 1.63543 A26 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A27 2.09860 0.00000 0.00000 0.00034 0.00034 2.09894 A28 2.08083 0.00000 0.00000 0.00005 0.00005 2.08088 A29 2.01638 0.00000 0.00000 0.00013 0.00013 2.01651 A30 2.06735 0.00000 0.00000 0.00018 0.00018 2.06753 A31 2.09941 0.00000 0.00000 -0.00008 -0.00008 2.09933 A32 2.09055 0.00000 0.00000 -0.00003 -0.00003 2.09052 A33 2.06746 0.00000 0.00000 -0.00017 -0.00017 2.06729 A34 2.09053 0.00000 0.00000 0.00002 0.00002 2.09056 A35 2.09936 0.00000 0.00000 0.00007 0.00007 2.09944 A36 1.72721 0.00000 0.00000 0.00045 0.00045 1.72767 A37 1.63573 0.00000 0.00000 0.00042 0.00042 1.63615 A38 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A39 2.09876 0.00000 0.00000 -0.00017 -0.00017 2.09859 A40 2.08089 0.00000 0.00000 -0.00012 -0.00012 2.08076 A41 2.01645 0.00000 0.00000 -0.00010 -0.00010 2.01635 A42 1.96752 0.00000 0.00000 0.00002 0.00002 1.96754 A43 1.91110 -0.00001 0.00000 -0.00007 -0.00007 1.91103 A44 1.87944 0.00000 0.00000 -0.00005 -0.00005 1.87939 A45 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A46 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A47 1.84423 0.00000 0.00000 0.00007 0.00007 1.84431 A48 1.96754 0.00000 0.00000 -0.00004 -0.00004 1.96749 A49 1.87937 0.00000 0.00000 0.00015 0.00015 1.87952 A50 1.91111 -0.00001 0.00000 -0.00009 -0.00009 1.91102 A51 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A52 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A53 1.84427 0.00000 0.00000 -0.00004 -0.00004 1.84423 A54 2.15591 -0.00001 0.00000 -0.00024 -0.00024 2.15567 A55 2.15579 -0.00001 0.00000 0.00012 0.00011 2.15590 D1 0.09865 0.00000 0.00000 -0.00034 -0.00034 0.09832 D2 2.69500 0.00000 0.00000 0.00118 0.00118 2.69618 D3 -1.91050 0.00000 0.00000 0.00027 0.00027 -1.91022 D4 2.50791 -0.00001 0.00000 -0.00090 -0.00090 2.50701 D5 -0.00021 0.00000 0.00000 0.00065 0.00065 0.00044 D6 -2.00988 0.00000 0.00000 0.00040 0.00040 -2.00948 D7 0.00082 0.00000 0.00000 -0.00256 -0.00256 -0.00174 D8 -2.50730 0.00000 0.00000 -0.00101 -0.00101 -2.50831 D9 1.76621 0.00000 0.00000 -0.00126 -0.00126 1.76495 D10 -1.76540 0.00000 0.00000 -0.00125 -0.00125 -1.76665 D11 2.00966 0.00001 0.00000 0.00030 0.00030 2.00996 D12 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D13 3.02089 0.00000 0.00000 -0.00019 -0.00019 3.02070 D14 0.90172 -0.00001 0.00000 -0.00031 -0.00031 0.90140 D15 -1.13498 -0.00001 0.00000 -0.00030 -0.00030 -1.13527 D16 0.98653 0.00000 0.00000 -0.00010 -0.00010 0.98644 D17 -1.13264 0.00000 0.00000 -0.00022 -0.00022 -1.13285 D18 3.11385 0.00000 0.00000 -0.00020 -0.00020 3.11365 D19 -1.25612 0.00000 0.00000 -0.00020 -0.00020 -1.25631 D20 2.90790 0.00000 0.00000 -0.00032 -0.00032 2.90758 D21 0.87121 0.00000 0.00000 -0.00030 -0.00030 0.87090 D22 1.92785 0.00000 0.00000 -0.00006 -0.00007 1.92779 D23 -2.24025 0.00000 0.00000 -0.00016 -0.00016 -2.24041 D24 -0.15774 0.00000 0.00000 -0.00010 -0.00010 -0.15785 D25 -1.57603 -0.00001 0.00000 -0.00027 -0.00027 -1.57630 D26 -0.48273 0.00000 0.00000 0.00020 0.00020 -0.48253 D27 2.59492 0.00000 0.00000 -0.00013 -0.00013 2.59478 D28 -2.59497 0.00000 0.00000 0.00034 0.00034 -2.59464 D29 0.48276 0.00000 0.00000 -0.00026 -0.00026 0.48250 D30 1.57605 0.00001 0.00000 0.00021 0.00021 1.57626 D31 0.15762 0.00000 0.00000 0.00050 0.00050 0.15812 D32 -1.92801 0.00000 0.00000 0.00057 0.00057 -1.92745 D33 2.24015 0.00000 0.00000 0.00048 0.00048 2.24063 D34 -0.09832 0.00000 0.00000 -0.00071 -0.00071 -0.09903 D35 -2.69558 0.00001 0.00000 0.00065 0.00065 -2.69493 D36 1.91047 0.00000 0.00000 -0.00019 -0.00019 1.91027 D37 -0.98648 0.00000 0.00000 -0.00011 -0.00011 -0.98659 D38 1.13273 0.00000 0.00000 -0.00011 -0.00011 1.13262 D39 -3.11376 0.00000 0.00000 -0.00012 -0.00012 -3.11388 D40 1.25619 0.00000 0.00000 -0.00007 -0.00007 1.25612 D41 -2.90778 0.00000 0.00000 -0.00007 -0.00007 -2.90785 D42 -0.87109 0.00000 0.00000 -0.00008 -0.00008 -0.87117 D43 -3.02081 0.00001 0.00000 -0.00007 -0.00007 -3.02088 D44 -0.90160 0.00001 0.00000 -0.00008 -0.00008 -0.90168 D45 1.13509 0.00001 0.00000 -0.00008 -0.00008 1.13501 D46 1.26699 0.00000 0.00000 0.00000 0.00000 1.26700 D47 -0.45487 0.00000 0.00000 0.00004 0.00004 -0.45483 D48 -1.26662 0.00000 0.00000 -0.00122 -0.00122 -1.26784 D49 0.45512 0.00000 0.00000 -0.00082 -0.00082 0.45429 D50 -1.13883 0.00000 0.00000 0.00009 0.00009 -1.13874 D51 1.75984 0.00000 0.00000 0.00043 0.00043 1.76027 D52 0.60133 0.00000 0.00000 -0.00089 -0.00089 0.60044 D53 -2.78319 0.00000 0.00000 -0.00055 -0.00055 -2.78374 D54 -2.99645 0.00000 0.00000 0.00042 0.00042 -2.99603 D55 -0.09778 0.00000 0.00000 0.00076 0.00076 -0.09702 D56 1.22204 0.00000 0.00000 0.00028 0.00028 1.22233 D57 -2.95601 0.00000 0.00000 0.00035 0.00035 -2.95566 D58 -0.95883 0.00000 0.00000 0.00033 0.00033 -0.95850 D59 -0.56970 0.00000 0.00000 0.00119 0.00119 -0.56851 D60 1.53543 0.00000 0.00000 0.00126 0.00126 1.53669 D61 -2.75058 0.00000 0.00000 0.00124 0.00124 -2.74934 D62 3.01202 0.00000 0.00000 -0.00005 -0.00005 3.01198 D63 -1.16603 0.00000 0.00000 0.00002 0.00002 -1.16601 D64 0.83115 0.00000 0.00000 0.00000 0.00000 0.83115 D65 -0.00020 0.00000 0.00000 0.00064 0.00064 0.00043 D66 2.89994 0.00000 0.00000 0.00033 0.00033 2.90027 D67 -2.90014 0.00000 0.00000 0.00031 0.00031 -2.89983 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.13876 0.00000 0.00000 0.00015 0.00015 1.13890 D70 -0.60086 0.00000 0.00000 -0.00059 -0.00059 -0.60145 D71 2.99618 0.00000 0.00000 0.00041 0.00041 2.99659 D72 -1.76013 0.00000 0.00000 0.00047 0.00047 -1.75966 D73 2.78345 0.00000 0.00000 -0.00027 -0.00027 2.78317 D74 0.09730 0.00000 0.00000 0.00072 0.00072 0.09803 D75 -1.22218 0.00000 0.00000 0.00014 0.00014 -1.22204 D76 0.95869 0.00000 0.00000 0.00011 0.00011 0.95880 D77 2.95586 0.00000 0.00000 0.00013 0.00013 2.95599 D78 0.56903 0.00000 0.00000 0.00090 0.00090 0.56994 D79 2.74991 0.00000 0.00000 0.00087 0.00087 2.75078 D80 -1.53611 0.00000 0.00000 0.00089 0.00089 -1.53522 D81 -3.01199 0.00000 0.00000 -0.00006 -0.00006 -3.01205 D82 -0.83111 0.00000 0.00000 -0.00010 -0.00010 -0.83121 D83 1.16605 0.00000 0.00000 -0.00007 -0.00007 1.16598 D84 0.00036 0.00000 0.00000 -0.00113 -0.00113 -0.00077 D85 -2.08872 0.00000 0.00000 -0.00129 -0.00129 -2.09000 D86 2.16049 -0.00001 0.00000 -0.00125 -0.00125 2.15923 D87 -2.15975 0.00001 0.00000 -0.00106 -0.00106 -2.16081 D88 2.03436 0.00000 0.00000 -0.00121 -0.00121 2.03314 D89 0.00037 0.00000 0.00000 -0.00118 -0.00118 -0.00080 D90 2.08950 0.00000 0.00000 -0.00116 -0.00116 2.08833 D91 0.00042 0.00000 0.00000 -0.00132 -0.00132 -0.00090 D92 -2.03356 0.00000 0.00000 -0.00128 -0.00128 -2.03485 D93 -1.77098 0.00000 0.00000 0.00046 0.00046 -1.77052 D94 0.42064 0.00000 0.00000 0.00044 0.00044 0.42108 D95 2.49250 0.00000 0.00000 0.00051 0.00051 2.49301 D96 1.77044 0.00000 0.00000 0.00123 0.00123 1.77168 D97 -0.42119 0.00000 0.00000 0.00133 0.00133 -0.41987 D98 -2.49309 0.00000 0.00000 0.00134 0.00134 -2.49174 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001599 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-4.603600D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0773 -DE/DX = 0.0 ! ! R4 R(1,10) 2.3151 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4245 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0987 -DE/DX = 0.0 ! ! R7 R(3,7) 1.098 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4245 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0773 -DE/DX = 0.0 ! ! R10 R(4,9) 1.3929 -DE/DX = 0.0 ! ! R11 R(4,13) 2.3159 -DE/DX = 0.0 ! ! R12 R(6,20) 2.3514 -DE/DX = 0.0 ! ! R13 R(6,22) 2.3515 -DE/DX = 0.0 ! ! R14 R(10,11) 1.3866 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0891 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4078 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0883 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3866 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0883 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5151 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0891 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5582 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0955 -DE/DX = 0.0 ! ! R25 R(14,23) 1.0989 -DE/DX = 0.0 ! ! R26 R(15,21) 1.0989 -DE/DX = 0.0 ! ! R27 R(15,22) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.9908 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.2732 -DE/DX = 0.0 ! ! A3 A(2,1,10) 106.8909 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.1005 -DE/DX = 0.0 ! ! A5 A(4,1,10) 106.827 -DE/DX = 0.0 ! ! A6 A(5,1,10) 88.4886 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8839 -DE/DX = 0.0 ! ! A8 A(2,3,6) 109.8891 -DE/DX = 0.0 ! ! A9 A(2,3,7) 109.7883 -DE/DX = 0.0 ! ! A10 A(2,3,9) 107.3902 -DE/DX = 0.0 ! ! A11 A(6,3,7) 110.0597 -DE/DX = 0.0 ! ! A12 A(6,3,9) 109.8861 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.786 -DE/DX = 0.0 ! ! A14 A(1,4,8) 127.1151 -DE/DX = 0.0 ! ! A15 A(1,4,9) 109.0001 -DE/DX = 0.0 ! ! A16 A(1,4,13) 106.8075 -DE/DX = 0.0 ! ! A17 A(8,4,9) 114.2826 -DE/DX = 0.0 ! ! A18 A(8,4,13) 88.4601 -DE/DX = 0.0 ! ! A19 A(9,4,13) 106.886 -DE/DX = 0.0 ! ! A20 A(3,6,20) 104.4787 -DE/DX = 0.0 ! ! A21 A(3,6,22) 104.4832 -DE/DX = 0.0 ! ! A22 A(20,6,22) 60.4387 -DE/DX = 0.0 ! ! A23 A(3,9,4) 106.8821 -DE/DX = 0.0 ! ! A24 A(1,10,11) 98.9796 -DE/DX = 0.0 ! ! A25 A(1,10,15) 93.7396 -DE/DX = 0.0 ! ! A26 A(1,10,16) 99.6526 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.2408 -DE/DX = 0.0 ! ! A28 A(11,10,16) 119.2228 -DE/DX = 0.0 ! ! A29 A(15,10,16) 115.5301 -DE/DX = 0.0 ! ! A30 A(10,11,12) 118.4502 -DE/DX = 0.0 ! ! A31 A(10,11,17) 120.2875 -DE/DX = 0.0 ! ! A32 A(12,11,17) 119.7796 -DE/DX = 0.0 ! ! A33 A(11,12,13) 118.4566 -DE/DX = 0.0 ! ! A34 A(11,12,18) 119.7787 -DE/DX = 0.0 ! ! A35 A(13,12,18) 120.2846 -DE/DX = 0.0 ! ! A36 A(4,13,12) 98.9621 -DE/DX = 0.0 ! ! A37 A(4,13,14) 93.7203 -DE/DX = 0.0 ! ! A38 A(4,13,19) 99.6518 -DE/DX = 0.0 ! ! A39 A(12,13,14) 120.2502 -DE/DX = 0.0 ! ! A40 A(12,13,19) 119.226 -DE/DX = 0.0 ! ! A41 A(14,13,19) 115.5343 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.7304 -DE/DX = 0.0 ! ! A43 A(13,14,20) 109.4982 -DE/DX = 0.0 ! ! A44 A(13,14,23) 107.6837 -DE/DX = 0.0 ! ! A45 A(15,14,20) 111.6637 -DE/DX = 0.0 ! ! A46 A(15,14,23) 109.2785 -DE/DX = 0.0 ! ! A47 A(20,14,23) 105.6667 -DE/DX = 0.0 ! ! A48 A(10,15,14) 112.7315 -DE/DX = 0.0 ! ! A49 A(10,15,21) 107.6802 -DE/DX = 0.0 ! ! A50 A(10,15,22) 109.4985 -DE/DX = 0.0 ! ! A51 A(14,15,21) 109.279 -DE/DX = 0.0 ! ! A52 A(14,15,22) 111.663 -DE/DX = 0.0 ! ! A53 A(21,15,22) 105.6688 -DE/DX = 0.0 ! ! A54 A(6,20,14) 123.5243 -DE/DX = 0.0 ! ! A55 A(6,22,15) 123.5174 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 5.6525 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 154.4119 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -109.4633 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 143.6929 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) -0.012 -DE/DX = 0.0 ! ! D6 D(2,1,4,13) -115.1577 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.0469 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -143.6579 -DE/DX = 0.0 ! ! D9 D(5,1,4,13) 101.1963 -DE/DX = 0.0 ! ! D10 D(10,1,4,8) -101.15 -DE/DX = 0.0 ! ! D11 D(10,1,4,9) 115.1451 -DE/DX = 0.0 ! ! D12 D(10,1,4,13) -0.0006 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 173.0841 -DE/DX = 0.0 ! ! D14 D(2,1,10,15) 51.6646 -DE/DX = 0.0 ! ! D15 D(2,1,10,16) -65.0293 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) 56.5242 -DE/DX = 0.0 ! ! D17 D(4,1,10,15) -64.8954 -DE/DX = 0.0 ! ! D18 D(4,1,10,16) 178.4107 -DE/DX = 0.0 ! ! D19 D(5,1,10,11) -71.9701 -DE/DX = 0.0 ! ! D20 D(5,1,10,15) 166.6103 -DE/DX = 0.0 ! ! D21 D(5,1,10,16) 49.9164 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) 110.4577 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -128.3568 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) -9.0381 -DE/DX = 0.0 ! ! D25 D(2,3,6,20) -90.2998 -DE/DX = 0.0 ! ! D26 D(2,3,6,22) -27.6586 -DE/DX = 0.0 ! ! D27 D(7,3,6,20) 148.6777 -DE/DX = 0.0 ! ! D28 D(7,3,6,22) -148.6811 -DE/DX = 0.0 ! ! D29 D(9,3,6,20) 27.66 -DE/DX = 0.0 ! ! D30 D(9,3,6,22) 90.3012 -DE/DX = 0.0 ! ! D31 D(2,3,9,4) 9.0308 -DE/DX = 0.0 ! ! D32 D(6,3,9,4) -110.4669 -DE/DX = 0.0 ! ! D33 D(7,3,9,4) 128.351 -DE/DX = 0.0 ! ! D34 D(1,4,9,3) -5.6333 -DE/DX = 0.0 ! ! D35 D(8,4,9,3) -154.4454 -DE/DX = 0.0 ! ! D36 D(13,4,9,3) 109.4617 -DE/DX = 0.0 ! ! D37 D(1,4,13,12) -56.521 -DE/DX = 0.0 ! ! D38 D(1,4,13,14) 64.9009 -DE/DX = 0.0 ! ! D39 D(1,4,13,19) -178.4054 -DE/DX = 0.0 ! ! D40 D(8,4,13,12) 71.9745 -DE/DX = 0.0 ! ! D41 D(8,4,13,14) -166.6037 -DE/DX = 0.0 ! ! D42 D(8,4,13,19) -49.91 -DE/DX = 0.0 ! ! D43 D(9,4,13,12) -173.0797 -DE/DX = 0.0 ! ! D44 D(9,4,13,14) -51.6579 -DE/DX = 0.0 ! ! D45 D(9,4,13,19) 65.0359 -DE/DX = 0.0 ! ! D46 D(3,6,20,14) 72.5935 -DE/DX = 0.0 ! ! D47 D(22,6,20,14) -26.0621 -DE/DX = 0.0 ! ! D48 D(3,6,22,15) -72.5718 -DE/DX = 0.0 ! ! D49 D(20,6,22,15) 26.0762 -DE/DX = 0.0 ! ! D50 D(1,10,11,12) -65.2501 -DE/DX = 0.0 ! ! D51 D(1,10,11,17) 100.8316 -DE/DX = 0.0 ! ! D52 D(15,10,11,12) 34.4535 -DE/DX = 0.0 ! ! D53 D(15,10,11,17) -159.4648 -DE/DX = 0.0 ! ! D54 D(16,10,11,12) -171.6838 -DE/DX = 0.0 ! ! D55 D(16,10,11,17) -5.6021 -DE/DX = 0.0 ! ! D56 D(1,10,15,14) 70.018 -DE/DX = 0.0 ! ! D57 D(1,10,15,21) -169.367 -DE/DX = 0.0 ! ! D58 D(1,10,15,22) -54.937 -DE/DX = 0.0 ! ! D59 D(11,10,15,14) -32.6416 -DE/DX = 0.0 ! ! D60 D(11,10,15,21) 87.9735 -DE/DX = 0.0 ! ! D61 D(11,10,15,22) -157.5966 -DE/DX = 0.0 ! ! D62 D(16,10,15,14) 172.5762 -DE/DX = 0.0 ! ! D63 D(16,10,15,21) -66.8088 -DE/DX = 0.0 ! ! D64 D(16,10,15,22) 47.6212 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) -0.0116 -DE/DX = 0.0 ! ! D66 D(10,11,12,18) 166.1543 -DE/DX = 0.0 ! ! D67 D(17,11,12,13) -166.1659 -DE/DX = 0.0 ! ! D68 D(17,11,12,18) 0.0 -DE/DX = 0.0 ! ! D69 D(11,12,13,4) 65.2459 -DE/DX = 0.0 ! ! D70 D(11,12,13,14) -34.4265 -DE/DX = 0.0 ! ! D71 D(11,12,13,19) 171.6687 -DE/DX = 0.0 ! ! D72 D(18,12,13,4) -100.8478 -DE/DX = 0.0 ! ! D73 D(18,12,13,14) 159.4798 -DE/DX = 0.0 ! ! D74 D(18,12,13,19) 5.5751 -DE/DX = 0.0 ! ! D75 D(4,13,14,15) -70.0258 -DE/DX = 0.0 ! ! D76 D(4,13,14,20) 54.929 -DE/DX = 0.0 ! ! D77 D(4,13,14,23) 169.3582 -DE/DX = 0.0 ! ! D78 D(12,13,14,15) 32.6033 -DE/DX = 0.0 ! ! D79 D(12,13,14,20) 157.5581 -DE/DX = 0.0 ! ! D80 D(12,13,14,23) -88.0128 -DE/DX = 0.0 ! ! D81 D(19,13,14,15) -172.5741 -DE/DX = 0.0 ! ! D82 D(19,13,14,20) -47.6193 -DE/DX = 0.0 ! ! D83 D(19,13,14,23) 66.8098 -DE/DX = 0.0 ! ! D84 D(13,14,15,10) 0.0207 -DE/DX = 0.0 ! ! D85 D(13,14,15,21) -119.6746 -DE/DX = 0.0 ! ! D86 D(13,14,15,22) 123.7868 -DE/DX = 0.0 ! ! D87 D(20,14,15,10) -123.7446 -DE/DX = 0.0 ! ! D88 D(20,14,15,21) 116.5601 -DE/DX = 0.0 ! ! D89 D(20,14,15,22) 0.0215 -DE/DX = 0.0 ! ! D90 D(23,14,15,10) 119.7193 -DE/DX = 0.0 ! ! D91 D(23,14,15,21) 0.024 -DE/DX = 0.0 ! ! D92 D(23,14,15,22) -116.5146 -DE/DX = 0.0 ! ! D93 D(13,14,20,6) -101.4697 -DE/DX = 0.0 ! ! D94 D(15,14,20,6) 24.1007 -DE/DX = 0.0 ! ! D95 D(23,14,20,6) 142.8098 -DE/DX = 0.0 ! ! D96 D(10,15,22,6) 101.439 -DE/DX = 0.0 ! ! D97 D(14,15,22,6) -24.1326 -DE/DX = 0.0 ! ! D98 D(21,15,22,6) -142.8433 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739761 0.694858 -0.997862 2 8 0 -1.823209 1.147942 -0.248731 3 6 0 -2.431844 -0.000249 0.334752 4 6 0 -0.739841 -0.694359 -0.998361 5 1 0 -0.460116 1.344965 -1.810077 6 1 0 -2.264956 -0.000592 1.420662 7 1 0 -3.508475 -0.000278 0.119179 8 1 0 -0.459663 -1.344122 -1.810642 9 8 0 -1.823055 -1.148045 -0.249419 10 6 0 1.175710 1.364526 0.116657 11 6 0 2.118250 0.704272 -0.656951 12 6 0 2.118493 -0.703484 -0.657270 13 6 0 1.176428 -1.364525 0.116156 14 6 0 0.729655 -0.779470 1.440399 15 6 0 0.729514 0.778688 1.440788 16 1 0 1.073280 2.444714 0.022972 17 1 0 2.683694 1.245060 -1.413398 18 1 0 2.684131 -1.243721 -1.413971 19 1 0 1.074231 -2.444673 0.021789 20 1 0 -0.253214 -1.184054 1.705913 21 1 0 1.419261 1.141376 2.215555 22 1 0 -0.253324 1.182946 1.706872 23 1 0 1.419148 -1.142414 2.215281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392961 0.000000 3 C 2.263223 1.424511 0.000000 4 C 1.389217 2.264885 2.263152 0.000000 5 H 1.077281 2.081980 3.208988 2.212684 0.000000 6 H 2.942640 2.073920 1.098659 2.942612 3.937721 7 H 3.065415 2.072170 1.098001 3.065286 3.850221 8 H 2.212805 3.241791 3.209083 1.077261 2.689087 9 O 2.264947 2.295987 1.424540 1.392875 3.241660 10 C 2.315089 3.028850 3.863240 3.025163 2.527570 11 C 2.878288 3.987303 4.709903 3.200221 2.896232 12 C 3.200153 4.373979 4.710012 2.878628 3.489173 13 C 3.025537 3.929816 3.863762 2.315892 3.705399 14 C 3.205923 3.617346 3.438708 2.848545 4.061326 15 C 2.848300 3.083378 3.438639 3.205982 3.507707 16 H 2.718680 3.185136 4.284968 3.766207 2.630745 17 H 3.492197 4.655969 5.547572 3.956538 3.170311 18 H 3.956548 5.233922 5.547743 3.492579 4.092002 19 H 3.766551 4.623334 4.285524 2.719404 4.480101 20 H 3.328278 3.423992 2.833355 2.791004 4.336004 21 H 3.897025 4.072635 4.435282 4.284962 4.447383 22 H 2.791136 2.508017 2.833480 3.328553 3.526746 23 H 4.284943 4.672254 4.435207 3.897368 5.091383 6 7 8 9 10 6 H 0.000000 7 H 1.800054 0.000000 8 H 3.937701 3.850375 0.000000 9 O 2.073909 2.072166 2.081996 0.000000 10 C 3.924559 4.878964 3.704822 3.929328 0.000000 11 C 4.901613 5.723531 3.488920 4.373906 1.386646 12 C 4.901682 5.723647 2.896131 3.987453 2.400930 13 C 3.924943 4.879497 2.527798 3.029424 2.729052 14 C 3.094307 4.507161 3.507503 3.083449 2.558903 15 C 3.094275 4.507104 4.061067 3.617279 1.515131 16 H 4.367709 5.194201 4.479658 4.622865 1.089070 17 H 5.837181 6.499432 4.091743 5.233793 2.151593 18 H 5.837292 6.499620 3.170310 4.656185 3.379513 19 H 4.368129 5.194780 2.630940 3.185760 3.811731 20 H 2.351395 3.809957 3.526245 2.507792 3.326082 21 H 3.938197 5.475467 5.091004 4.672275 2.124732 22 H 2.351455 3.810091 4.336076 3.424128 2.145669 23 H 3.937994 5.475361 4.447322 4.072672 3.278450 11 12 13 14 15 11 C 0.000000 12 C 1.407756 0.000000 13 C 2.400968 1.386597 0.000000 14 C 2.920372 2.516915 1.515096 0.000000 15 C 2.516871 2.920264 2.558856 1.558158 0.000000 16 H 2.140887 3.386200 3.811775 3.538721 2.214502 17 H 1.088296 2.165180 3.379545 4.007637 3.490372 18 H 2.165174 1.088301 2.151523 3.490406 4.007532 19 H 3.386225 2.140874 1.089067 2.214517 3.538706 20 H 3.843533 3.382392 2.145641 1.095544 2.210973 21 H 2.988468 3.485047 3.278107 2.183134 1.098889 22 H 3.382478 3.843605 3.326286 2.210958 1.095535 23 H 3.485500 2.988861 2.124752 1.098895 2.183132 16 17 18 19 20 16 H 0.000000 17 H 2.468959 0.000000 18 H 4.273664 2.488782 0.000000 19 H 4.889387 4.273671 2.468900 0.000000 20 H 4.214242 4.925051 4.285467 2.487478 0.000000 21 H 2.574065 3.844326 4.523499 4.217985 2.909386 22 H 2.487460 4.285559 4.925141 4.214443 2.367000 23 H 4.218214 4.523982 3.844725 2.574151 1.748709 21 22 23 21 H 0.000000 22 H 1.748721 0.000000 23 H 2.283789 2.909113 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758455 0.694884 -0.970593 2 8 0 -1.815912 1.147972 -0.185205 3 6 0 -2.404461 -0.000220 0.418533 4 6 0 -0.758571 -0.694333 -0.971110 5 1 0 -0.506458 1.345001 -1.791800 6 1 0 -2.200906 -0.000582 1.498170 7 1 0 -3.487773 -0.000230 0.239533 8 1 0 -0.506063 -1.344087 -1.792421 9 8 0 -1.815816 -1.148015 -0.185932 10 6 0 1.193661 1.364509 0.078448 11 6 0 2.109460 0.704254 -0.726636 12 6 0 2.109672 -0.703502 -0.726984 13 6 0 1.194322 -1.364543 0.077882 14 6 0 0.792645 -0.779502 1.416500 15 6 0 0.792541 0.778656 1.416918 16 1 0 1.088133 2.444700 -0.011698 17 1 0 2.648978 1.245046 -1.501784 18 1 0 2.649359 -1.243736 -1.502410 19 1 0 1.088973 -2.444687 -0.012988 20 1 0 -0.180677 -1.184076 1.715131 21 1 0 1.508127 1.141322 2.167894 22 1 0 -0.180720 1.182924 1.716129 23 1 0 1.507972 -1.142467 2.167589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100534 1.0126938 0.9486280 ********************************************************************** 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00001 -0.00012 0.69938 0.70501 2 2S 0.00004 0.00031 -0.00038 0.03447 0.03573 3 2PX 0.00006 -0.00026 -0.00006 -0.00041 -0.00036 4 2PY 0.00001 0.00015 0.00014 0.00024 -0.00010 5 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 6 3S 0.00042 -0.00222 0.00089 -0.00709 -0.01902 7 3PX -0.00046 0.00101 -0.00066 -0.00005 0.00024 8 3PY -0.00001 -0.00064 -0.00057 -0.00049 0.00480 9 3PZ 0.00048 -0.00084 0.00080 -0.00079 -0.00265 10 4XX -0.00004 0.00012 0.00007 -0.00637 -0.00614 11 4YY -0.00011 0.00009 -0.00003 -0.00643 -0.00592 12 4ZZ -0.00004 0.00005 -0.00003 -0.00632 -0.00607 13 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 14 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 15 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 16 2 O 1S -0.06489 0.99058 -0.00007 -0.00003 -0.00014 17 2S -0.00162 0.02568 0.00001 0.00009 -0.00035 18 2PX -0.00002 0.00026 0.00009 -0.00008 -0.00006 19 2PY 0.00008 -0.00088 0.00000 -0.00004 0.00003 20 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 21 3S -0.00105 0.01316 0.00114 -0.00001 0.00352 22 3PX -0.00013 0.00035 -0.00053 0.00028 0.00045 23 3PY -0.00007 -0.00039 0.00039 0.00072 -0.00031 24 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00008 25 4XX 0.00056 -0.00820 -0.00010 -0.00015 -0.00038 26 4YY 0.00050 -0.00829 -0.00050 -0.00004 -0.00038 27 4ZZ 0.00056 -0.00821 -0.00002 -0.00008 -0.00034 28 4XY 0.00001 -0.00001 -0.00016 0.00009 0.00017 29 4XZ 0.00002 0.00004 0.00020 0.00032 0.00038 30 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 31 3 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 32 2S 0.00023 0.00026 0.04864 -0.00058 0.00000 33 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 34 2PY -0.00032 0.00028 0.00000 0.00000 -0.00008 35 2PZ -0.00014 -0.00016 -0.00066 -0.00010 0.00000 36 3S -0.00188 -0.00215 -0.01350 0.00274 0.00001 37 3PX -0.00028 -0.00032 -0.00060 0.00136 0.00001 38 3PY 0.00085 -0.00075 0.00000 0.00000 -0.00025 39 3PZ 0.00038 0.00044 -0.00001 -0.00099 0.00000 40 4XX 0.00005 0.00006 -0.00875 0.00007 0.00000 41 4YY 0.00026 0.00029 -0.00875 0.00003 0.00000 42 4ZZ 0.00007 0.00008 -0.00878 0.00002 0.00000 43 4XY -0.00010 0.00009 0.00000 0.00000 0.00002 44 4XZ -0.00006 -0.00007 -0.00006 -0.00025 0.00000 45 4YZ 0.00012 -0.00011 0.00000 0.00000 -0.00003 46 4 C 1S 0.00001 -0.00001 -0.00012 0.70468 -0.69972 47 2S 0.00030 0.00008 -0.00038 0.03473 -0.03547 48 2PX -0.00026 0.00002 -0.00006 -0.00041 0.00036 49 2PY -0.00015 -0.00003 -0.00014 -0.00024 -0.00010 50 2PZ 0.00021 -0.00002 0.00002 0.00061 -0.00066 51 3S -0.00225 0.00013 0.00089 -0.00723 0.01896 52 3PX 0.00106 -0.00033 -0.00066 -0.00005 -0.00024 53 3PY 0.00064 0.00010 0.00057 0.00046 0.00480 54 3PZ -0.00089 0.00037 0.00081 -0.00081 0.00264 55 4XX 0.00012 -0.00003 0.00007 -0.00641 0.00609 56 4YY 0.00011 -0.00010 -0.00003 -0.00647 0.00587 57 4ZZ 0.00006 -0.00003 -0.00003 -0.00637 0.00602 58 4XY 0.00008 0.00003 -0.00004 0.00009 0.00002 59 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 60 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 61 5 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 62 2S 0.00011 0.00004 0.00039 0.00139 0.00071 63 6 H 1S 0.00007 0.00009 -0.00007 -0.00013 0.00000 64 2S 0.00011 0.00013 0.00276 -0.00005 0.00000 65 7 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 66 2S 0.00009 0.00010 0.00240 0.00015 0.00000 67 8 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 68 2S 0.00003 0.00012 0.00039 0.00140 -0.00070 69 9 O 1S 0.99058 0.06490 -0.00007 -0.00003 0.00014 70 2S 0.02567 0.00175 0.00001 0.00009 0.00035 71 2PX 0.00026 0.00002 0.00009 -0.00008 0.00006 72 2PY 0.00088 0.00004 0.00000 0.00004 0.00003 73 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 74 3S 0.01318 0.00067 0.00114 0.00002 -0.00351 75 3PX 0.00036 -0.00008 -0.00053 0.00028 -0.00045 76 3PY 0.00037 0.00012 -0.00039 -0.00072 -0.00032 77 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 78 4XX -0.00820 -0.00051 -0.00010 -0.00015 0.00038 79 4YY -0.00828 -0.00058 -0.00050 -0.00004 0.00038 80 4ZZ -0.00821 -0.00052 -0.00002 -0.00008 0.00034 81 4XY 0.00001 -0.00001 0.00016 -0.00009 0.00017 82 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00037 83 4YZ -0.00002 0.00000 -0.00020 0.00004 -0.00013 84 10 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00023 85 2S 0.00004 -0.00014 0.00012 -0.00041 -0.00085 86 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 87 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 88 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 89 3S -0.00048 0.00105 -0.00079 0.00147 0.00369 90 3PX 0.00009 0.00009 0.00019 -0.00090 -0.00076 91 3PY 0.00025 -0.00042 0.00067 -0.00036 -0.00137 92 3PZ -0.00017 -0.00017 -0.00037 0.00000 -0.00002 93 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 94 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 95 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 96 4XY 0.00000 -0.00002 -0.00002 0.00007 0.00010 97 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 98 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 99 11 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 100 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 101 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 102 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 103 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 104 3S 0.00047 -0.00107 0.00019 0.00041 -0.00110 105 3PX -0.00020 0.00042 -0.00024 0.00002 0.00054 106 3PY -0.00026 0.00008 -0.00025 0.00017 0.00035 107 3PZ 0.00017 -0.00023 0.00019 -0.00006 -0.00056 108 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 109 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 110 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 111 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 112 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 113 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 114 12 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 115 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 116 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 117 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 118 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 119 3S -0.00113 0.00032 0.00019 0.00040 0.00110 120 3PX 0.00044 -0.00015 -0.00024 0.00002 -0.00054 121 3PY -0.00011 0.00024 0.00025 -0.00017 0.00035 122 3PZ -0.00025 0.00014 0.00019 -0.00007 0.00056 123 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 124 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 125 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 126 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 127 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 128 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 129 13 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 130 2S -0.00015 0.00002 0.00012 -0.00041 0.00085 131 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 132 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 133 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 134 3S 0.00110 -0.00034 -0.00079 0.00149 -0.00368 135 3PX 0.00008 0.00010 0.00019 -0.00090 0.00075 136 3PY 0.00045 -0.00020 -0.00067 0.00037 -0.00137 137 3PZ -0.00014 -0.00019 -0.00037 0.00000 0.00002 138 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 139 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 140 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 141 4XY 0.00001 0.00001 0.00002 -0.00007 0.00010 142 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 143 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 144 14 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 145 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 146 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 147 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 148 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 149 3S -0.00006 0.00049 0.00051 -0.00023 -0.00029 150 3PX -0.00011 -0.00006 -0.00001 -0.00055 0.00141 151 3PY -0.00019 0.00006 -0.00001 0.00019 -0.00084 152 3PZ 0.00040 -0.00023 -0.00041 -0.00027 0.00056 153 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 154 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 155 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 156 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 157 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 158 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 159 15 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 160 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 161 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 162 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 163 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 164 3S 0.00050 0.00001 0.00051 -0.00023 0.00028 165 3PX -0.00004 -0.00011 -0.00002 -0.00053 -0.00141 166 3PY -0.00008 0.00018 0.00001 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0.00000 0.00000 -0.00022 0.00000 169 4YY 0.00000 0.00000 0.00000 -0.00324 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00010 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00001 -0.00028 -0.00025 -0.00400 -0.00014 175 2S -0.00020 -0.00446 -0.00431 -0.01623 -0.00051 176 17 H 1S 0.00000 0.00000 0.00000 0.00008 0.00002 177 2S 0.00009 0.00001 0.00033 0.00142 0.00047 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 -0.00001 -0.00005 180 19 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 181 2S 0.00000 0.00029 0.00004 0.00130 0.00003 182 20 H 1S -0.00012 -0.00032 0.00000 -0.00122 -0.00112 183 2S -0.00196 -0.00464 -0.00003 -0.00090 -0.00407 184 21 H 1S 0.04270 0.00965 0.04453 0.03402 0.02649 185 2S 0.02853 0.00580 0.02891 0.01332 0.02785 186 22 H 1S 0.07932 0.01253 0.00676 0.03034 0.05113 187 2S 0.05032 0.00743 0.00405 -0.00477 0.04889 188 23 H 1S -0.00008 -0.00033 -0.00008 -0.00222 -0.00056 189 2S -0.00121 -0.00487 -0.00081 -0.00793 -0.00243 166 167 168 169 170 166 3PY 0.08588 167 3PZ 0.00000 0.09074 168 4XX 0.00000 0.00000 0.00113 169 4YY 0.00000 0.00000 -0.00011 0.00121 170 4ZZ 0.00000 0.00000 -0.00006 -0.00011 0.00105 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00097 -0.00282 0.00000 0.00004 -0.00001 175 2S -0.00528 -0.00972 -0.00003 0.00065 -0.00038 176 17 H 1S 0.00001 0.00020 0.00000 0.00000 0.00000 177 2S 0.00015 0.00283 -0.00001 0.00000 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00001 -0.00008 0.00000 0.00000 0.00000 180 19 H 1S 0.00023 0.00000 0.00000 0.00000 0.00000 181 2S 0.00301 0.00018 0.00000 0.00000 0.00000 182 20 H 1S -0.00278 -0.00020 0.00000 0.00002 0.00000 183 2S -0.00869 -0.00031 -0.00005 -0.00015 0.00020 184 21 H 1S 0.00709 0.02915 0.00062 -0.00087 0.00098 185 2S 0.00655 0.02842 0.00050 -0.00155 0.00172 186 22 H 1S 0.00786 0.00551 0.00438 -0.00079 -0.00093 187 2S 0.00645 0.00409 0.00431 -0.00102 -0.00230 188 23 H 1S -0.00203 -0.00076 0.00000 0.00003 0.00000 189 2S -0.00760 -0.00160 0.00013 -0.00003 0.00003 171 172 173 174 175 171 4XY 0.00096 172 4XZ 0.00000 0.00130 173 4YZ 0.00000 0.00000 0.00091 174 16 H 1S 0.00000 0.00000 0.00004 0.21714 175 2S 0.00001 -0.00001 0.00010 0.11577 0.16496 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00105 177 2S 0.00000 -0.00001 0.00000 -0.00104 -0.00589 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00014 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 183 2S 0.00028 -0.00001 0.00002 0.00000 -0.00015 184 21 H 1S 0.00087 0.00338 0.00098 0.00000 -0.00015 185 2S 0.00021 0.00078 0.00021 -0.00017 -0.00034 186 22 H 1S 0.00195 0.00105 0.00021 -0.00001 -0.00027 187 2S 0.00042 0.00029 0.00003 -0.00039 -0.00001 188 23 H 1S 0.00003 0.00000 0.00003 0.00000 0.00000 189 2S 0.00017 -0.00003 0.00015 0.00000 -0.00011 176 177 178 179 180 176 17 H 1S 0.21693 177 2S 0.11782 0.17163 178 18 H 1S -0.00001 -0.00093 0.21693 179 2S -0.00093 -0.00553 0.11783 0.17164 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00104 0.21713 181 2S 0.00000 -0.00014 -0.00105 -0.00589 0.11577 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 0.00002 0.00000 -0.00019 -0.00039 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00019 0.00000 0.00002 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 -0.00005 -0.00017 181 182 183 184 185 181 2S 0.16496 182 20 H 1S -0.00027 0.21593 183 2S -0.00001 0.11187 0.16629 184 21 H 1S 0.00000 0.00000 0.00041 0.21529 185 2S -0.00011 0.00039 0.00361 0.11394 0.15894 186 22 H 1S 0.00000 -0.00003 -0.00165 -0.00052 -0.00817 187 2S -0.00015 -0.00165 -0.00907 -0.00841 -0.02546 188 23 H 1S -0.00015 -0.00052 -0.00841 -0.00005 -0.00202 189 2S -0.00034 -0.00818 -0.02546 -0.00202 -0.00836 186 187 188 189 186 22 H 1S 0.21593 187 2S 0.11187 0.16627 188 23 H 1S 0.00000 0.00041 0.21529 189 2S 0.00039 0.00361 0.11394 0.15894 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.70393 3 2PX 0.59315 4 2PY 0.75710 5 2PZ 0.65427 6 3S 0.49503 7 3PX 0.25387 8 3PY 0.17401 9 3PZ 0.26759 10 4XX -0.00742 11 4YY 0.00527 12 4ZZ -0.00003 13 4XY 0.01112 14 4XZ 0.01091 15 4YZ 0.01425 16 2 O 1S 1.99234 17 2S 0.89932 18 2PX 0.93691 19 2PY 0.96348 20 2PZ 1.01246 21 3S 1.00629 22 3PX 0.52120 23 3PY 0.55959 24 3PZ 0.56891 25 4XX 0.00128 26 4YY -0.00121 27 4ZZ -0.00485 28 4XY 0.00765 29 4XZ 0.00371 30 4YZ 0.00695 31 3 C 1S 1.99193 32 2S 0.70993 33 2PX 0.72993 34 2PY 0.53053 35 2PZ 0.72498 36 3S 0.45538 37 3PX 0.24757 38 3PY 0.09851 39 3PZ 0.23709 40 4XX 0.01406 41 4YY 0.00334 42 4ZZ 0.01373 43 4XY 0.01769 44 4XZ 0.00681 45 4YZ 0.01935 46 4 C 1S 1.99219 47 2S 0.70395 48 2PX 0.59317 49 2PY 0.75707 50 2PZ 0.65431 51 3S 0.49494 52 3PX 0.25387 53 3PY 0.17397 54 3PZ 0.26762 55 4XX -0.00743 56 4YY 0.00526 57 4ZZ -0.00002 58 4XY 0.01112 59 4XZ 0.01090 60 4YZ 0.01425 61 5 H 1S 0.52971 62 2S 0.30214 63 6 H 1S 0.54160 64 2S 0.31780 65 7 H 1S 0.54013 66 2S 0.30934 67 8 H 1S 0.52970 68 2S 0.30212 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93694 72 2PY 0.96357 73 2PZ 1.01235 74 3S 1.00628 75 3PX 0.52120 76 3PY 0.55965 77 3PZ 0.56879 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00766 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99262 85 2S 0.70383 86 2PX 0.61235 87 2PY 0.72533 88 2PZ 0.68245 89 3S 0.59626 90 3PX 0.32766 91 3PY 0.24312 92 3PZ 0.25792 93 4XX -0.01515 94 4YY 0.01157 95 4ZZ -0.00535 96 4XY 0.00395 97 4XZ 0.00662 98 4YZ 0.00631 99 11 C 1S 1.99191 100 2S 0.70500 101 2PX 0.64895 102 2PY 0.74793 103 2PZ 0.68317 104 3S 0.50004 105 3PX 0.32196 106 3PY 0.20206 107 3PZ 0.30109 108 4XX -0.01176 109 4YY 0.00155 110 4ZZ -0.00528 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99191 115 2S 0.70501 116 2PX 0.64892 117 2PY 0.74796 118 2PZ 0.68316 119 3S 0.50002 120 3PX 0.32201 121 3PY 0.20201 122 3PZ 0.30108 123 4XX -0.01177 124 4YY 0.00154 125 4ZZ -0.00527 126 4XY 0.00869 127 4XZ 0.00540 128 4YZ 0.00997 129 13 C 1S 1.99262 130 2S 0.70383 131 2PX 0.61233 132 2PY 0.72536 133 2PZ 0.68248 134 3S 0.59616 135 3PX 0.32773 136 3PY 0.24309 137 3PZ 0.25793 138 4XX -0.01515 139 4YY 0.01157 140 4ZZ -0.00535 141 4XY 0.00395 142 4XZ 0.00661 143 4YZ 0.00631 144 14 C 1S 1.99220 145 2S 0.68132 146 2PX 0.72498 147 2PY 0.68461 148 2PZ 0.69615 149 3S 0.58933 150 3PX 0.33283 151 3PY 0.27011 152 3PZ 0.28726 153 4XX 0.00504 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00717 157 4XZ 0.00969 158 4YZ 0.00762 159 15 C 1S 1.99220 160 2S 0.68132 161 2PX 0.72500 162 2PY 0.68460 163 2PZ 0.69614 164 3S 0.58932 165 3PX 0.33283 166 3PY 0.27008 167 3PZ 0.28727 168 4XX 0.00505 169 4YY -0.00217 170 4ZZ -0.00062 171 4XY 0.00716 172 4XZ 0.00969 173 4YZ 0.00762 174 16 H 1S 0.53359 175 2S 0.34360 176 17 H 1S 0.53307 177 2S 0.35111 178 18 H 1S 0.53307 179 2S 0.35110 180 19 H 1S 0.53359 181 2S 0.34361 182 20 H 1S 0.53199 183 2S 0.32148 184 21 H 1S 0.52953 185 2S 0.32409 186 22 H 1S 0.53199 187 2S 0.32149 188 23 H 1S 0.52953 189 2S 0.32410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923756 0.230606 -0.058173 0.490187 0.381024 0.004882 2 O 0.230606 8.190634 0.255654 -0.039160 -0.036736 -0.050904 3 C -0.058173 0.255654 4.669087 -0.058167 0.005648 0.360630 4 C 0.490187 -0.039160 -0.058167 4.923666 -0.042179 0.004887 5 H 0.381024 -0.036736 0.005648 -0.042179 0.540752 -0.000394 6 H 0.004882 -0.050904 0.360630 0.004887 -0.000394 0.665396 7 H 0.003982 -0.035480 0.366200 0.003979 0.000082 -0.072749 8 H -0.042183 0.002501 0.005649 0.381022 -0.000192 -0.000393 9 O -0.039162 -0.042474 0.255615 0.230652 0.002500 -0.050903 10 C 0.109745 -0.010804 0.000261 -0.006327 -0.018659 0.000713 11 C -0.016940 0.000581 -0.000126 -0.022848 -0.004216 -0.000061 12 C -0.022828 0.000474 -0.000126 -0.016863 0.002106 -0.000061 13 C -0.006321 -0.000388 0.000261 0.109653 0.001042 0.000713 14 C -0.014411 0.000319 -0.000445 -0.004107 0.000286 0.000523 15 C -0.004139 -0.004490 -0.000444 -0.014427 0.000463 0.000521 16 H -0.008913 0.000524 -0.000038 0.001101 -0.000382 0.000009 17 H 0.000631 -0.000014 0.000000 -0.000074 0.000298 0.000000 18 H -0.000074 0.000001 0.000000 0.000632 0.000020 0.000000 19 H 0.001098 -0.000011 -0.000038 -0.008900 -0.000034 0.000009 20 H 0.000554 0.000123 -0.000290 -0.010509 -0.000050 -0.001800 21 H 0.002066 0.000029 -0.000014 0.000341 -0.000059 0.000088 22 H -0.010493 0.013066 -0.000289 0.000554 0.000522 -0.001797 23 H 0.000341 -0.000028 -0.000014 0.002064 0.000003 0.000088 7 8 9 10 11 12 1 C 0.003982 -0.042183 -0.039162 0.109745 -0.016940 -0.022828 2 O -0.035480 0.002501 -0.042474 -0.010804 0.000581 0.000474 3 C 0.366200 0.005649 0.255615 0.000261 -0.000126 -0.000126 4 C 0.003979 0.381022 0.230652 -0.006327 -0.022848 -0.016863 5 H 0.000082 -0.000192 0.002500 -0.018659 -0.004216 0.002106 6 H -0.072749 -0.000393 -0.050903 0.000713 -0.000061 -0.000061 7 H 0.618342 0.000081 -0.035477 -0.000074 0.000006 0.000006 8 H 0.000081 0.540693 -0.036731 0.001041 0.002109 -0.004214 9 O -0.035477 -0.036731 8.190559 -0.000389 0.000474 0.000579 10 C -0.000074 0.001041 -0.000389 4.999343 0.553307 -0.043940 11 C 0.000006 0.002109 0.000474 0.553307 4.906397 0.509959 12 C 0.000006 -0.004214 0.000579 -0.043940 0.509959 4.906150 13 C -0.000074 -0.018621 -0.010796 -0.022705 -0.043959 0.553437 14 C 0.000065 0.000460 -0.004494 -0.033024 -0.031228 -0.023529 15 C 0.000065 0.000286 0.000321 0.374470 -0.023519 -0.031231 16 H 0.000000 -0.000034 -0.000011 0.361914 -0.042416 0.007379 17 H 0.000000 0.000020 0.000001 -0.052128 0.367135 -0.051744 18 H 0.000000 0.000297 -0.000014 0.006077 -0.051754 0.367129 19 H 0.000000 -0.000379 0.000524 0.000137 0.007378 -0.042415 20 H 0.000259 0.000522 0.013077 0.001387 0.001074 0.003492 21 H -0.000002 0.000003 -0.000028 -0.039438 -0.005870 0.001690 22 H 0.000258 -0.000050 0.000123 -0.033809 0.003496 0.001073 23 H -0.000002 -0.000059 0.000029 0.002386 0.001687 -0.005863 13 14 15 16 17 18 1 C -0.006321 -0.014411 -0.004139 -0.008913 0.000631 -0.000074 2 O -0.000388 0.000319 -0.004490 0.000524 -0.000014 0.000001 3 C 0.000261 -0.000445 -0.000444 -0.000038 0.000000 0.000000 4 C 0.109653 -0.004107 -0.014427 0.001101 -0.000074 0.000632 5 H 0.001042 0.000286 0.000463 -0.000382 0.000298 0.000020 6 H 0.000713 0.000523 0.000521 0.000009 0.000000 0.000000 7 H -0.000074 0.000065 0.000065 0.000000 0.000000 0.000000 8 H -0.018621 0.000460 0.000286 -0.000034 0.000020 0.000297 9 O -0.010796 -0.004494 0.000321 -0.000011 0.000001 -0.000014 10 C -0.022705 -0.033024 0.374470 0.361914 -0.052128 0.006077 11 C -0.043959 -0.031228 -0.023519 -0.042416 0.367135 -0.051754 12 C 0.553437 -0.023529 -0.031231 0.007379 -0.051744 0.367129 13 C 4.999238 0.374496 -0.033029 0.000137 0.006076 -0.052126 14 C 0.374496 5.060539 0.333676 0.005215 -0.000155 0.005698 15 C -0.033029 0.333676 5.060557 -0.051196 0.005697 -0.000156 16 H 0.000137 0.005215 -0.051196 0.613631 -0.007993 -0.000145 17 H 0.006076 -0.000155 0.005697 -0.007993 0.624211 -0.007408 18 H -0.052126 0.005698 -0.000156 -0.000145 -0.007408 0.624221 19 H 0.361916 -0.051200 0.005215 -0.000004 -0.000145 -0.007994 20 H -0.033807 0.352745 -0.027672 -0.000156 0.000017 -0.000199 21 H 0.002382 -0.034060 0.375824 -0.000656 -0.000050 -0.000001 22 H 0.001390 -0.027675 0.352756 -0.000666 -0.000199 0.000017 23 H -0.039442 0.375831 -0.034066 -0.000112 -0.000001 -0.000050 19 20 21 22 23 1 C 0.001098 0.000554 0.002066 -0.010493 0.000341 2 O -0.000011 0.000123 0.000029 0.013066 -0.000028 3 C -0.000038 -0.000290 -0.000014 -0.000289 -0.000014 4 C -0.008900 -0.010509 0.000341 0.000554 0.002064 5 H -0.000034 -0.000050 -0.000059 0.000522 0.000003 6 H 0.000009 -0.001800 0.000088 -0.001797 0.000088 7 H 0.000000 0.000259 -0.000002 0.000258 -0.000002 8 H -0.000379 0.000522 0.000003 -0.000050 -0.000059 9 O 0.000524 0.013077 -0.000028 0.000123 0.000029 10 C 0.000137 0.001387 -0.039438 -0.033809 0.002386 11 C 0.007378 0.001074 -0.005870 0.003496 0.001687 12 C -0.042415 0.003492 0.001690 0.001073 -0.005863 13 C 0.361916 -0.033807 0.002382 0.001390 -0.039442 14 C -0.051200 0.352745 -0.034060 -0.027675 0.375831 15 C 0.005215 -0.027672 0.375824 0.352756 -0.034066 16 H -0.000004 -0.000156 -0.000656 -0.000666 -0.000112 17 H -0.000145 0.000017 -0.000050 -0.000199 -0.000001 18 H -0.007994 -0.000199 -0.000001 0.000017 -0.000050 19 H 0.613629 -0.000666 -0.000112 -0.000156 -0.000656 20 H -0.000666 0.605952 0.004406 -0.012410 -0.042577 21 H -0.000112 0.004406 0.602101 -0.042568 -0.012450 22 H -0.000156 -0.012410 -0.042568 0.605935 0.004405 23 H -0.000656 -0.042577 -0.012450 0.004405 0.602112 Mulliken charges: 1 1 C 0.074767 2 O -0.474023 3 C 0.199162 4 C 0.074827 5 H 0.168154 6 H 0.140604 7 H 0.150532 8 H 0.168171 9 O -0.473974 10 C -0.149482 11 C -0.110664 12 C -0.110659 13 C -0.149472 14 C -0.285524 15 C -0.285484 16 H 0.122811 17 H 0.115824 18 H 0.115828 19 H 0.122802 20 H 0.146528 21 H 0.146379 22 H 0.146520 23 H 0.146375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242921 2 O -0.474023 3 C 0.490298 4 C 0.242998 9 O -0.473974 10 C -0.026671 11 C 0.005160 12 C 0.005169 13 C -0.026670 14 C 0.007379 15 C 0.007414 Electronic spatial extent (au): = 1462.9375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= -0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0010 XZ= -2.5914 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0010 XZ= -2.5914 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3443 YYY= 0.0032 ZZZ= -4.5867 XYY= 4.5873 XXY= -0.0050 XXZ= 2.3254 XZZ= -4.2953 YZZ= -0.0018 YYZ= -4.6289 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4011 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= 0.0117 XXXZ= -25.2342 YYYX= -0.0008 YYYZ= -0.0010 ZZZX= 1.4106 ZZZY= 0.0072 XXYY= -270.3241 XXZZ= -230.4655 YYZZ= -137.0200 XXYZ= -0.0072 YYXZ= -2.4750 ZZXY= -0.0019 N-N= 6.505226894403D+02 E-N=-2.466013941328D+03 KE= 4.958562938954D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176849 29.026248 2 O -19.176818 29.026261 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186436 15.889571 7 O -10.186411 15.884946 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876089 11 O -10.168859 15.885789 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756406 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532357 1.336069 23 O -0.511507 1.178771 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142231 28 O -0.441062 1.574479 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719080 32 O -0.384144 1.292314 33 O -0.373262 1.574620 34 O -0.355250 2.367367 35 O -0.348812 1.413687 36 O -0.328576 1.796840 37 O -0.319424 1.469875 38 O -0.317079 1.391341 39 O -0.286252 1.368568 40 O -0.198000 1.279611 41 O -0.185601 1.798683 42 V -0.006977 1.479621 43 V 0.010181 1.673665 44 V 0.083769 0.939872 45 V 0.112319 0.984334 46 V 0.119120 1.771715 47 V 0.122466 1.841641 48 V 0.123158 1.000136 49 V 0.135169 1.073539 50 V 0.144246 1.535749 51 V 0.145263 1.041254 52 V 0.163925 1.653019 53 V 0.171448 1.388947 54 V 0.177644 1.367548 55 V 0.192704 1.270969 56 V 0.197721 2.353039 57 V 0.203004 1.219677 58 V 0.228814 1.314946 59 V 0.236115 1.143406 60 V 0.242695 1.411919 61 V 0.249130 1.439855 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752510 65 V 0.370111 2.525420 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477944 1.842597 69 V 0.491399 1.615899 70 V 0.508272 2.036060 71 V 0.523157 2.095906 72 V 0.546507 2.522699 73 V 0.547872 1.755705 74 V 0.548669 2.108025 75 V 0.568897 2.371413 76 V 0.579354 2.171804 77 V 0.607446 2.323651 78 V 0.613359 1.951016 79 V 0.618222 1.942369 80 V 0.636317 2.359063 81 V 0.663101 2.521634 82 V 0.678638 2.532029 83 V 0.712839 2.399728 84 V 0.722948 2.418593 85 V 0.740950 2.512551 86 V 0.751916 2.579600 87 V 0.775339 2.173991 88 V 0.795756 2.393436 89 V 0.798762 2.614820 90 V 0.810662 2.533626 91 V 0.828479 2.500891 92 V 0.841994 2.285389 93 V 0.854436 2.766166 94 V 0.864518 2.706302 95 V 0.880619 2.597232 96 V 0.884470 2.488985 97 V 0.885197 2.711126 98 V 0.887090 2.868001 99 V 0.898057 2.577372 100 V 0.913802 2.700589 101 V 0.937174 2.656079 102 V 0.940278 2.589280 103 V 0.951221 2.714832 104 V 1.007967 2.256236 105 V 1.014398 2.335464 106 V 1.022973 2.836240 107 V 1.027192 2.465816 108 V 1.092046 3.076248 109 V 1.099176 2.655340 110 V 1.114142 2.822322 111 V 1.149190 2.615965 112 V 1.151810 2.999925 113 V 1.189379 2.470829 114 V 1.204062 2.547919 115 V 1.251297 2.394833 116 V 1.264443 2.522736 117 V 1.367271 2.620183 118 V 1.370432 2.851943 119 V 1.398344 2.557562 120 V 1.427156 2.655787 121 V 1.432168 2.569783 122 V 1.438605 2.643343 123 V 1.475733 2.604470 124 V 1.492054 2.727511 125 V 1.526436 2.731791 126 V 1.585305 2.729157 127 V 1.639972 2.848223 128 V 1.661074 2.867752 129 V 1.720401 2.847915 130 V 1.723417 2.955697 131 V 1.758449 2.889987 132 V 1.770896 3.084120 133 V 1.794202 3.089679 134 V 1.859996 3.080301 135 V 1.877739 3.223167 136 V 1.885291 3.368956 137 V 1.908433 3.243745 138 V 1.935589 3.247649 139 V 1.958243 3.420385 140 V 1.976491 3.549542 141 V 1.978281 3.713063 142 V 1.981006 3.536819 143 V 2.000548 3.502648 144 V 2.019345 3.666131 145 V 2.041528 3.521300 146 V 2.088855 3.490862 147 V 2.120258 3.689688 148 V 2.140781 3.517670 149 V 2.160264 3.640899 150 V 2.230030 3.505799 151 V 2.254890 3.549560 152 V 2.262093 3.557703 153 V 2.279789 3.600079 154 V 2.291937 3.680191 155 V 2.309523 3.817470 156 V 2.318515 3.601867 157 V 2.371179 3.779066 158 V 2.401492 3.844875 159 V 2.434363 3.875184 160 V 2.448046 3.771087 161 V 2.451423 3.854442 162 V 2.484060 3.927443 163 V 2.522273 3.909366 164 V 2.545401 4.007240 165 V 2.598869 4.362494 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223319 169 V 2.692961 4.304423 170 V 2.694419 4.369127 171 V 2.736160 4.291608 172 V 2.765835 4.302922 173 V 2.803847 4.577471 174 V 2.866822 4.485872 175 V 2.879869 4.651798 176 V 2.944552 4.768070 177 V 3.105787 4.916535 178 V 3.131140 4.838646 179 V 4.006179 10.862386 180 V 4.105673 10.794415 181 V 4.127679 10.147678 182 V 4.252013 10.394787 183 V 4.268109 10.249956 184 V 4.362041 10.479330 185 V 4.370214 10.258816 186 V 4.448550 10.340454 187 V 4.489378 10.367801 188 V 4.649642 10.705345 189 V 4.874502 11.552498 Total kinetic energy from orbitals= 4.958562938954D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RB3LYP|6-31G(d)|C9H12O2|NA2615|12-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-0.7397614867,0.6948577022,-0.9978618971|O,-1.8232085571,1.1479418 324,-0.2487313794|C,-2.4318436968,-0.0002490435,0.334752461|C,-0.73984 07055,-0.694359482,-0.9983611574|H,-0.4601156843,1.3449650858,-1.81007 65415|H,-2.2649563887,-0.0005916018,1.4206624469|H,-3.5084747517,-0.00 02776443,0.1191794227|H,-0.4596626929,-1.344122136,-1.8106424196|O,-1. 8230554431,-1.1480449771,-0.2494187495|C,1.1757101813,1.3645264613,0.1 166565445|C,2.118250483,0.7042724071,-0.6569513512|C,2.1184931173,-0.7 03483648,-0.657269654|C,1.176427814,-1.3645252648,0.1161559416|C,0.729 6545767,-0.7794704772,1.4403989242|C,0.7295141715,0.7786878811,1.44078 82877|H,1.0732804108,2.4447141702,0.0229723804|H,2.6836939548,1.245060 3874,-1.4133978039|H,2.6841307508,-1.2437213093,-1.4139709281|H,1.0742 308086,-2.4446727336,0.0217888118|H,-0.2532141884,-1.1840537403,1.7059 130091|H,1.4192606114,1.1413755999,2.2155549923|H,-0.2533242166,1.1829 46244,1.7068720677|H,1.4191479315,-1.1424137135,2.2152805918||Version= EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=9.792e-009|RMSF=1.503e- 005|Dipole=-0.1114326,-0.0001284,-0.1023582|Quadrupole=-1.0452771,-1.3 28542,2.3738191,0.0007527,-2.0469859,-0.0009848|PG=C01 [X(C9H12O2)]||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 19 minutes 35.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 15:22:19 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise2_TS_B3LYM_EXO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7397614867,0.6948577022,-0.9978618971 O,0,-1.8232085571,1.1479418324,-0.2487313794 C,0,-2.4318436968,-0.0002490435,0.334752461 C,0,-0.7398407055,-0.694359482,-0.9983611574 H,0,-0.4601156843,1.3449650858,-1.8100765415 H,0,-2.2649563887,-0.0005916018,1.4206624469 H,0,-3.5084747517,-0.0002776443,0.1191794227 H,0,-0.4596626929,-1.344122136,-1.8106424196 O,0,-1.8230554431,-1.1480449771,-0.2494187495 C,0,1.1757101813,1.3645264613,0.1166565445 C,0,2.118250483,0.7042724071,-0.6569513512 C,0,2.1184931173,-0.703483648,-0.657269654 C,0,1.176427814,-1.3645252648,0.1161559416 C,0,0.7296545767,-0.7794704772,1.4403989242 C,0,0.7295141715,0.7786878811,1.4407882877 H,0,1.0732804108,2.4447141702,0.0229723804 H,0,2.6836939548,1.2450603874,-1.4133978039 H,0,2.6841307508,-1.2437213093,-1.4139709281 H,0,1.0742308086,-2.4446727336,0.0217888118 H,0,-0.2532141884,-1.1840537403,1.7059130091 H,0,1.4192606114,1.1413755999,2.2155549923 H,0,-0.2533242166,1.182946244,1.7068720677 H,0,1.4191479315,-1.1424137135,2.2152805918 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0773 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.3151 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4245 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0987 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.098 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4245 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(4,13) 2.3159 calculate D2E/DX2 analytically ! ! R12 R(6,20) 2.3514 calculate D2E/DX2 analytically ! ! R13 R(6,22) 2.3515 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.3866 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5151 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4078 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3866 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0883 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5151 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0891 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5582 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0955 calculate D2E/DX2 analytically ! ! R25 R(14,23) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(15,21) 1.0989 calculate D2E/DX2 analytically ! ! R27 R(15,22) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.9908 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.2732 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 106.8909 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 127.1005 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 106.827 calculate D2E/DX2 analytically ! ! A6 A(5,1,10) 88.4886 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.8839 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 109.8891 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 109.7883 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 107.3902 calculate D2E/DX2 analytically ! ! A11 A(6,3,7) 110.0597 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 109.8861 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.786 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 127.1151 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 109.0001 calculate D2E/DX2 analytically ! ! A16 A(1,4,13) 106.8075 calculate D2E/DX2 analytically ! ! A17 A(8,4,9) 114.2826 calculate D2E/DX2 analytically ! ! A18 A(8,4,13) 88.4601 calculate D2E/DX2 analytically ! ! A19 A(9,4,13) 106.886 calculate D2E/DX2 analytically ! ! A20 A(3,6,20) 104.4787 calculate D2E/DX2 analytically ! ! A21 A(3,6,22) 104.4832 calculate D2E/DX2 analytically ! ! A22 A(20,6,22) 60.4387 calculate D2E/DX2 analytically ! ! A23 A(3,9,4) 106.8821 calculate D2E/DX2 analytically ! ! A24 A(1,10,11) 98.9796 calculate D2E/DX2 analytically ! ! A25 A(1,10,15) 93.7396 calculate D2E/DX2 analytically ! ! A26 A(1,10,16) 99.6526 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.2408 calculate D2E/DX2 analytically ! ! A28 A(11,10,16) 119.2228 calculate D2E/DX2 analytically ! ! A29 A(15,10,16) 115.5301 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 118.4502 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 120.2875 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 119.7796 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 118.4566 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 119.7787 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 120.2846 calculate D2E/DX2 analytically ! ! A36 A(4,13,12) 98.9621 calculate D2E/DX2 analytically ! ! A37 A(4,13,14) 93.7203 calculate D2E/DX2 analytically ! ! A38 A(4,13,19) 99.6518 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 120.2502 calculate D2E/DX2 analytically ! ! A40 A(12,13,19) 119.226 calculate D2E/DX2 analytically ! ! A41 A(14,13,19) 115.5343 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.7304 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 109.4982 calculate D2E/DX2 analytically ! ! A44 A(13,14,23) 107.6837 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 111.6637 calculate D2E/DX2 analytically ! ! A46 A(15,14,23) 109.2785 calculate D2E/DX2 analytically ! ! A47 A(20,14,23) 105.6667 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 112.7315 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 107.6802 calculate D2E/DX2 analytically ! ! A50 A(10,15,22) 109.4985 calculate D2E/DX2 analytically ! ! A51 A(14,15,21) 109.279 calculate D2E/DX2 analytically ! ! A52 A(14,15,22) 111.663 calculate D2E/DX2 analytically ! ! A53 A(21,15,22) 105.6688 calculate D2E/DX2 analytically ! ! A54 A(6,20,14) 123.5243 calculate D2E/DX2 analytically ! ! A55 A(6,22,15) 123.5174 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 5.6525 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 154.4119 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -109.4633 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 143.6929 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) -0.012 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,13) -115.1577 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.0469 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -143.6579 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,13) 101.1963 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,8) -101.15 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,9) 115.1451 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,13) -0.0006 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) 173.0841 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,15) 51.6646 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,16) -65.0293 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,11) 56.5242 calculate D2E/DX2 analytically ! ! D17 D(4,1,10,15) -64.8954 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,16) 178.4107 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,11) -71.9701 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,15) 166.6103 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,16) 49.9164 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,6) 110.4577 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -128.3568 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,9) -9.0381 calculate D2E/DX2 analytically ! ! D25 D(2,3,6,20) -90.2998 calculate D2E/DX2 analytically ! ! D26 D(2,3,6,22) -27.6586 calculate D2E/DX2 analytically ! ! D27 D(7,3,6,20) 148.6777 calculate D2E/DX2 analytically ! ! D28 D(7,3,6,22) -148.6811 calculate D2E/DX2 analytically ! ! D29 D(9,3,6,20) 27.66 calculate D2E/DX2 analytically ! ! D30 D(9,3,6,22) 90.3012 calculate D2E/DX2 analytically ! ! D31 D(2,3,9,4) 9.0308 calculate D2E/DX2 analytically ! ! D32 D(6,3,9,4) -110.4669 calculate D2E/DX2 analytically ! ! D33 D(7,3,9,4) 128.351 calculate D2E/DX2 analytically ! ! D34 D(1,4,9,3) -5.6333 calculate D2E/DX2 analytically ! ! D35 D(8,4,9,3) -154.4454 calculate D2E/DX2 analytically ! ! D36 D(13,4,9,3) 109.4617 calculate D2E/DX2 analytically ! ! D37 D(1,4,13,12) -56.521 calculate D2E/DX2 analytically ! ! D38 D(1,4,13,14) 64.9009 calculate D2E/DX2 analytically ! ! D39 D(1,4,13,19) -178.4054 calculate D2E/DX2 analytically ! ! D40 D(8,4,13,12) 71.9745 calculate D2E/DX2 analytically ! ! D41 D(8,4,13,14) -166.6037 calculate D2E/DX2 analytically ! ! D42 D(8,4,13,19) -49.91 calculate D2E/DX2 analytically ! ! D43 D(9,4,13,12) -173.0797 calculate D2E/DX2 analytically ! ! D44 D(9,4,13,14) -51.6579 calculate D2E/DX2 analytically ! ! D45 D(9,4,13,19) 65.0359 calculate D2E/DX2 analytically ! ! D46 D(3,6,20,14) 72.5935 calculate D2E/DX2 analytically ! ! D47 D(22,6,20,14) -26.0621 calculate D2E/DX2 analytically ! ! D48 D(3,6,22,15) -72.5718 calculate D2E/DX2 analytically ! ! D49 D(20,6,22,15) 26.0762 calculate D2E/DX2 analytically ! ! D50 D(1,10,11,12) -65.2501 calculate D2E/DX2 analytically ! ! D51 D(1,10,11,17) 100.8316 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,12) 34.4535 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,17) -159.4648 calculate D2E/DX2 analytically ! ! D54 D(16,10,11,12) -171.6838 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,17) -5.6021 calculate D2E/DX2 analytically ! ! D56 D(1,10,15,14) 70.018 calculate D2E/DX2 analytically ! ! D57 D(1,10,15,21) -169.367 calculate D2E/DX2 analytically ! ! D58 D(1,10,15,22) -54.937 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,14) -32.6416 calculate D2E/DX2 analytically ! ! D60 D(11,10,15,21) 87.9735 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,22) -157.5966 calculate D2E/DX2 analytically ! ! D62 D(16,10,15,14) 172.5762 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,21) -66.8088 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,22) 47.6212 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) -0.0116 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,18) 166.1543 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,13) -166.1659 calculate D2E/DX2 analytically ! ! D68 D(17,11,12,18) 0.0 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,4) 65.2459 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,14) -34.4265 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,19) 171.6687 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,4) -100.8478 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,14) 159.4798 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,19) 5.5751 calculate D2E/DX2 analytically ! ! D75 D(4,13,14,15) -70.0258 calculate D2E/DX2 analytically ! ! D76 D(4,13,14,20) 54.929 calculate D2E/DX2 analytically ! ! D77 D(4,13,14,23) 169.3582 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,15) 32.6033 calculate D2E/DX2 analytically ! ! D79 D(12,13,14,20) 157.5581 calculate D2E/DX2 analytically ! ! D80 D(12,13,14,23) -88.0128 calculate D2E/DX2 analytically ! ! D81 D(19,13,14,15) -172.5741 calculate D2E/DX2 analytically ! ! D82 D(19,13,14,20) -47.6193 calculate D2E/DX2 analytically ! ! D83 D(19,13,14,23) 66.8098 calculate D2E/DX2 analytically ! ! D84 D(13,14,15,10) 0.0207 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,21) -119.6746 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,22) 123.7868 calculate D2E/DX2 analytically ! ! D87 D(20,14,15,10) -123.7446 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,21) 116.5601 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,22) 0.0215 calculate D2E/DX2 analytically ! ! D90 D(23,14,15,10) 119.7193 calculate D2E/DX2 analytically ! ! D91 D(23,14,15,21) 0.024 calculate D2E/DX2 analytically ! ! D92 D(23,14,15,22) -116.5146 calculate D2E/DX2 analytically ! ! D93 D(13,14,20,6) -101.4697 calculate D2E/DX2 analytically ! ! D94 D(15,14,20,6) 24.1007 calculate D2E/DX2 analytically ! ! D95 D(23,14,20,6) 142.8098 calculate D2E/DX2 analytically ! ! D96 D(10,15,22,6) 101.439 calculate D2E/DX2 analytically ! ! D97 D(14,15,22,6) -24.1326 calculate D2E/DX2 analytically ! ! D98 D(21,15,22,6) -142.8433 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739761 0.694858 -0.997862 2 8 0 -1.823209 1.147942 -0.248731 3 6 0 -2.431844 -0.000249 0.334752 4 6 0 -0.739841 -0.694359 -0.998361 5 1 0 -0.460116 1.344965 -1.810077 6 1 0 -2.264956 -0.000592 1.420662 7 1 0 -3.508475 -0.000278 0.119179 8 1 0 -0.459663 -1.344122 -1.810642 9 8 0 -1.823055 -1.148045 -0.249419 10 6 0 1.175710 1.364526 0.116657 11 6 0 2.118250 0.704272 -0.656951 12 6 0 2.118493 -0.703484 -0.657270 13 6 0 1.176428 -1.364525 0.116156 14 6 0 0.729655 -0.779470 1.440399 15 6 0 0.729514 0.778688 1.440788 16 1 0 1.073280 2.444714 0.022972 17 1 0 2.683694 1.245060 -1.413398 18 1 0 2.684131 -1.243721 -1.413971 19 1 0 1.074231 -2.444673 0.021789 20 1 0 -0.253214 -1.184054 1.705913 21 1 0 1.419261 1.141376 2.215555 22 1 0 -0.253324 1.182946 1.706872 23 1 0 1.419148 -1.142414 2.215281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392961 0.000000 3 C 2.263223 1.424511 0.000000 4 C 1.389217 2.264885 2.263152 0.000000 5 H 1.077281 2.081980 3.208988 2.212684 0.000000 6 H 2.942640 2.073920 1.098659 2.942612 3.937721 7 H 3.065415 2.072170 1.098001 3.065286 3.850221 8 H 2.212805 3.241791 3.209083 1.077261 2.689087 9 O 2.264947 2.295987 1.424540 1.392875 3.241660 10 C 2.315089 3.028850 3.863240 3.025163 2.527570 11 C 2.878288 3.987303 4.709903 3.200221 2.896232 12 C 3.200153 4.373979 4.710012 2.878628 3.489173 13 C 3.025537 3.929816 3.863762 2.315892 3.705399 14 C 3.205923 3.617346 3.438708 2.848545 4.061326 15 C 2.848300 3.083378 3.438639 3.205982 3.507707 16 H 2.718680 3.185136 4.284968 3.766207 2.630745 17 H 3.492197 4.655969 5.547572 3.956538 3.170311 18 H 3.956548 5.233922 5.547743 3.492579 4.092002 19 H 3.766551 4.623334 4.285524 2.719404 4.480101 20 H 3.328278 3.423992 2.833355 2.791004 4.336004 21 H 3.897025 4.072635 4.435282 4.284962 4.447383 22 H 2.791136 2.508017 2.833480 3.328553 3.526746 23 H 4.284943 4.672254 4.435207 3.897368 5.091383 6 7 8 9 10 6 H 0.000000 7 H 1.800054 0.000000 8 H 3.937701 3.850375 0.000000 9 O 2.073909 2.072166 2.081996 0.000000 10 C 3.924559 4.878964 3.704822 3.929328 0.000000 11 C 4.901613 5.723531 3.488920 4.373906 1.386646 12 C 4.901682 5.723647 2.896131 3.987453 2.400930 13 C 3.924943 4.879497 2.527798 3.029424 2.729052 14 C 3.094307 4.507161 3.507503 3.083449 2.558903 15 C 3.094275 4.507104 4.061067 3.617279 1.515131 16 H 4.367709 5.194201 4.479658 4.622865 1.089070 17 H 5.837181 6.499432 4.091743 5.233793 2.151593 18 H 5.837292 6.499620 3.170310 4.656185 3.379513 19 H 4.368129 5.194780 2.630940 3.185760 3.811731 20 H 2.351395 3.809957 3.526245 2.507792 3.326082 21 H 3.938197 5.475467 5.091004 4.672275 2.124732 22 H 2.351455 3.810091 4.336076 3.424128 2.145669 23 H 3.937994 5.475361 4.447322 4.072672 3.278450 11 12 13 14 15 11 C 0.000000 12 C 1.407756 0.000000 13 C 2.400968 1.386597 0.000000 14 C 2.920372 2.516915 1.515096 0.000000 15 C 2.516871 2.920264 2.558856 1.558158 0.000000 16 H 2.140887 3.386200 3.811775 3.538721 2.214502 17 H 1.088296 2.165180 3.379545 4.007637 3.490372 18 H 2.165174 1.088301 2.151523 3.490406 4.007532 19 H 3.386225 2.140874 1.089067 2.214517 3.538706 20 H 3.843533 3.382392 2.145641 1.095544 2.210973 21 H 2.988468 3.485047 3.278107 2.183134 1.098889 22 H 3.382478 3.843605 3.326286 2.210958 1.095535 23 H 3.485500 2.988861 2.124752 1.098895 2.183132 16 17 18 19 20 16 H 0.000000 17 H 2.468959 0.000000 18 H 4.273664 2.488782 0.000000 19 H 4.889387 4.273671 2.468900 0.000000 20 H 4.214242 4.925051 4.285467 2.487478 0.000000 21 H 2.574065 3.844326 4.523499 4.217985 2.909386 22 H 2.487460 4.285559 4.925141 4.214443 2.367000 23 H 4.218214 4.523982 3.844725 2.574151 1.748709 21 22 23 21 H 0.000000 22 H 1.748721 0.000000 23 H 2.283789 2.909113 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758455 0.694884 -0.970593 2 8 0 -1.815912 1.147972 -0.185205 3 6 0 -2.404461 -0.000220 0.418533 4 6 0 -0.758571 -0.694333 -0.971110 5 1 0 -0.506458 1.345001 -1.791800 6 1 0 -2.200906 -0.000582 1.498170 7 1 0 -3.487773 -0.000230 0.239533 8 1 0 -0.506063 -1.344087 -1.792421 9 8 0 -1.815816 -1.148015 -0.185932 10 6 0 1.193661 1.364509 0.078448 11 6 0 2.109460 0.704254 -0.726636 12 6 0 2.109672 -0.703502 -0.726984 13 6 0 1.194322 -1.364543 0.077882 14 6 0 0.792645 -0.779502 1.416500 15 6 0 0.792541 0.778656 1.416918 16 1 0 1.088133 2.444700 -0.011698 17 1 0 2.648978 1.245046 -1.501784 18 1 0 2.649359 -1.243736 -1.502410 19 1 0 1.088973 -2.444687 -0.012988 20 1 0 -0.180677 -1.184076 1.715131 21 1 0 1.508127 1.141322 2.167894 22 1 0 -0.180720 1.182924 1.716129 23 1 0 1.507972 -1.142467 2.167589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100534 1.0126938 0.9486280 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.433272177772 1.313141025232 -1.834154849511 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.433272177772 1.313141025232 -1.834154849511 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.433272177772 1.313141025232 -1.834154849511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.433272177772 1.313141025232 -1.834154849511 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -3.431577206789 2.169352124752 -0.349986022688 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 O2 Shell 6 SP 3 bf 17 - 20 -3.431577206789 2.169352124752 -0.349986022688 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 O2 Shell 7 SP 1 bf 21 - 24 -3.431577206789 2.169352124752 -0.349986022688 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -3.431577206789 2.169352124752 -0.349986022688 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -4.543773190275 -0.000415525824 0.790912304298 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 -4.543773190275 -0.000415525824 0.790912304298 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 -4.543773190275 -0.000415525824 0.790912304298 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -4.543773190275 -0.000415525824 0.790912304298 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.433491484005 -1.312098974518 -1.835132603248 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.433491484005 -1.312098974518 -1.835132603248 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.433491484005 -1.312098974518 -1.835132603248 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.433491484005 -1.312098974518 -1.835132603248 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.957066623771 2.541682674713 -3.386010486342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.957066623771 2.541682674713 -3.386010486342 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.159109285452 -0.001099405048 2.831131446879 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 -4.159109285452 -0.001099405048 2.831131446879 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -6.590936468710 -0.000434996062 0.452651583282 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -6.590936468710 -0.000434996062 0.452651583282 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.956320358227 -2.539955716056 -3.387185438397 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.956320358227 -2.539955716056 -3.387185438397 0.1612777588D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.431394393469 -2.169434132609 -0.351359954767 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 O9 Shell 26 SP 3 bf 70 - 73 -3.431394393469 -2.169434132609 -0.351359954767 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 O9 Shell 27 SP 1 bf 74 - 77 -3.431394393469 -2.169434132609 -0.351359954767 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.431394393469 -2.169434132609 -0.351359954767 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.255691554737 2.578548407588 0.148245297093 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.255691554737 2.578548407588 0.148245297093 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.255691554737 2.578548407588 0.148245297093 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.255691554737 2.578548407588 0.148245297093 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.986302402160 1.330847303334 -1.373143694773 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.986302402160 1.330847303334 -1.373143694773 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.986302402160 1.330847303334 -1.373143694773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.986302402160 1.330847303334 -1.373143694773 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 3.986702034946 -1.329426098885 -1.373800808183 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 3.986702034946 -1.329426098885 -1.373800808183 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 3.986702034946 -1.329426098885 -1.373800808183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 3.986702034946 -1.329426098885 -1.373800808183 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 2.256940723417 -2.578611960109 0.147175547855 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 42 SP 3 bf 130 - 133 2.256940723417 -2.578611960109 0.147175547855 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 43 SP 1 bf 134 - 137 2.256940723417 -2.578611960109 0.147175547855 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 2.256940723417 -2.578611960109 0.147175547855 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 1.497882797483 -1.473046168352 2.676797646120 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 C14 Shell 46 SP 3 bf 145 - 148 1.497882797483 -1.473046168352 2.676797646120 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 C14 Shell 47 SP 1 bf 149 - 152 1.497882797483 -1.473046168352 2.676797646120 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 1.497882797483 -1.473046168352 2.676797646120 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 1.497684872249 1.471446391940 2.677586746824 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 1.497684872249 1.471446391940 2.677586746824 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 1.497684872249 1.471446391940 2.677586746824 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 1.497684872249 1.471446391940 2.677586746824 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 2.056274010593 4.619812806291 -0.022106444601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 2.056274010593 4.619812806291 -0.022106444601 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 5.005842596515 2.352796084032 -2.837960787337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 5.005842596515 2.352796084032 -2.837960787337 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 5.006563253993 -2.350319720657 -2.839142635834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 5.006563253993 -2.350319720657 -2.839142635834 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 2.057860392715 -4.619789387414 -0.024543007429 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 2.057860392715 -4.619789387414 -0.024543007429 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -0.341429427268 -2.237579862346 3.241128416571 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -0.341429427268 -2.237579862346 3.241128416571 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 2.849946746862 2.156785840155 4.096726762438 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 2.849946746862 2.156785840155 4.096726762438 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.341511555316 2.235401838100 3.243014754101 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 -0.341511555316 2.235401838100 3.243014754101 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.849654322497 -2.158950495283 4.096150137471 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 2.849654322497 -2.158950495283 4.096150137471 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 650.5226894403 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\na2615\Transition states lab\Exercise2_TS_B3LYM_EXO.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) = -500.488668962 A.U. after 2 cycles NFock= 2 Conv=0.77D-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 8.75D+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= 1.05D-06 1.29D-04. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.38D-13 1.19D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.10D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 402 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 -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00001 -0.00012 0.69953 0.70487 2 2S 0.00004 0.00031 -0.00038 0.03447 0.03573 3 2PX 0.00006 -0.00026 -0.00006 -0.00041 -0.00036 4 2PY 0.00001 0.00015 0.00014 0.00024 -0.00010 5 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 6 3S 0.00042 -0.00222 0.00089 -0.00710 -0.01902 7 3PX -0.00046 0.00101 -0.00066 -0.00005 0.00024 8 3PY -0.00001 -0.00064 -0.00057 -0.00049 0.00480 9 3PZ 0.00048 -0.00084 0.00080 -0.00079 -0.00265 10 4XX -0.00004 0.00012 0.00007 -0.00637 -0.00614 11 4YY -0.00011 0.00009 -0.00003 -0.00643 -0.00592 12 4ZZ -0.00004 0.00005 -0.00003 -0.00632 -0.00607 13 4XY -0.00002 -0.00008 0.00004 -0.00009 0.00002 14 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 15 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 16 2 O 1S -0.06524 0.99056 -0.00007 -0.00003 -0.00014 17 2S -0.00163 0.02568 0.00001 0.00009 -0.00035 18 2PX -0.00002 0.00026 0.00009 -0.00008 -0.00006 19 2PY 0.00008 -0.00088 0.00000 -0.00004 0.00003 20 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 21 3S -0.00106 0.01316 0.00114 -0.00001 0.00352 22 3PX -0.00013 0.00035 -0.00053 0.00028 0.00045 23 3PY -0.00007 -0.00039 0.00039 0.00072 -0.00031 24 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00008 25 4XX 0.00056 -0.00820 -0.00010 -0.00015 -0.00038 26 4YY 0.00051 -0.00829 -0.00050 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47 2S 0.00030 0.00008 -0.00038 0.03473 -0.03548 48 2PX -0.00026 0.00002 -0.00006 -0.00041 0.00036 49 2PY -0.00015 -0.00003 -0.00014 -0.00024 -0.00010 50 2PZ 0.00021 -0.00002 0.00002 0.00061 -0.00067 51 3S -0.00225 0.00013 0.00089 -0.00722 0.01896 52 3PX 0.00106 -0.00033 -0.00066 -0.00005 -0.00024 53 3PY 0.00064 0.00010 0.00057 0.00046 0.00480 54 3PZ -0.00089 0.00037 0.00081 -0.00081 0.00264 55 4XX 0.00012 -0.00003 0.00007 -0.00641 0.00609 56 4YY 0.00011 -0.00010 -0.00003 -0.00647 0.00587 57 4ZZ 0.00006 -0.00003 -0.00003 -0.00637 0.00602 58 4XY 0.00008 0.00003 -0.00004 0.00009 0.00002 59 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 60 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 61 5 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 62 2S 0.00011 0.00004 0.00039 0.00139 0.00071 63 6 H 1S 0.00007 0.00009 -0.00007 -0.00013 0.00000 64 2S 0.00011 0.00013 0.00276 -0.00005 0.00000 65 7 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 66 2S 0.00009 0.00010 0.00240 0.00015 0.00000 67 8 H 1S 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4XX -0.01176 109 4YY 0.00155 110 4ZZ -0.00528 111 4XY 0.00869 112 4XZ 0.00540 113 4YZ 0.00997 114 12 C 1S 1.99191 115 2S 0.70501 116 2PX 0.64892 117 2PY 0.74796 118 2PZ 0.68316 119 3S 0.50002 120 3PX 0.32201 121 3PY 0.20201 122 3PZ 0.30108 123 4XX -0.01177 124 4YY 0.00154 125 4ZZ -0.00527 126 4XY 0.00869 127 4XZ 0.00540 128 4YZ 0.00997 129 13 C 1S 1.99262 130 2S 0.70383 131 2PX 0.61233 132 2PY 0.72536 133 2PZ 0.68248 134 3S 0.59616 135 3PX 0.32773 136 3PY 0.24309 137 3PZ 0.25793 138 4XX -0.01515 139 4YY 0.01157 140 4ZZ -0.00535 141 4XY 0.00395 142 4XZ 0.00661 143 4YZ 0.00631 144 14 C 1S 1.99220 145 2S 0.68132 146 2PX 0.72498 147 2PY 0.68461 148 2PZ 0.69615 149 3S 0.58933 150 3PX 0.33283 151 3PY 0.27011 152 3PZ 0.28726 153 4XX 0.00504 154 4YY -0.00217 155 4ZZ -0.00062 156 4XY 0.00717 157 4XZ 0.00969 158 4YZ 0.00762 159 15 C 1S 1.99220 160 2S 0.68132 161 2PX 0.72500 162 2PY 0.68460 163 2PZ 0.69614 164 3S 0.58932 165 3PX 0.33283 166 3PY 0.27008 167 3PZ 0.28727 168 4XX 0.00505 169 4YY -0.00217 170 4ZZ -0.00062 171 4XY 0.00716 172 4XZ 0.00969 173 4YZ 0.00762 174 16 H 1S 0.53359 175 2S 0.34360 176 17 H 1S 0.53307 177 2S 0.35111 178 18 H 1S 0.53307 179 2S 0.35110 180 19 H 1S 0.53359 181 2S 0.34361 182 20 H 1S 0.53199 183 2S 0.32148 184 21 H 1S 0.52953 185 2S 0.32409 186 22 H 1S 0.53199 187 2S 0.32149 188 23 H 1S 0.52953 189 2S 0.32410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923757 0.230606 -0.058173 0.490186 0.381024 0.004882 2 O 0.230606 8.190634 0.255654 -0.039160 -0.036736 -0.050904 3 C -0.058173 0.255654 4.669087 -0.058167 0.005648 0.360630 4 C 0.490186 -0.039160 -0.058167 4.923665 -0.042179 0.004887 5 H 0.381024 -0.036736 0.005648 -0.042179 0.540752 -0.000394 6 H 0.004882 -0.050904 0.360630 0.004887 -0.000394 0.665396 7 H 0.003982 -0.035480 0.366200 0.003979 0.000082 -0.072749 8 H -0.042183 0.002501 0.005649 0.381022 -0.000192 -0.000393 9 O -0.039162 -0.042474 0.255615 0.230652 0.002500 -0.050903 10 C 0.109745 -0.010804 0.000261 -0.006327 -0.018659 0.000713 11 C -0.016940 0.000581 -0.000126 -0.022848 -0.004216 -0.000061 12 C -0.022828 0.000474 -0.000126 -0.016863 0.002106 -0.000061 13 C -0.006321 -0.000388 0.000261 0.109653 0.001042 0.000713 14 C -0.014411 0.000319 -0.000445 -0.004107 0.000286 0.000523 15 C -0.004139 -0.004490 -0.000444 -0.014427 0.000463 0.000521 16 H -0.008913 0.000524 -0.000038 0.001101 -0.000382 0.000009 17 H 0.000631 -0.000014 0.000000 -0.000074 0.000298 0.000000 18 H -0.000074 0.000001 0.000000 0.000632 0.000020 0.000000 19 H 0.001098 -0.000011 -0.000038 -0.008900 -0.000034 0.000009 20 H 0.000554 0.000123 -0.000290 -0.010509 -0.000050 -0.001800 21 H 0.002066 0.000029 -0.000014 0.000341 -0.000059 0.000088 22 H -0.010493 0.013066 -0.000289 0.000554 0.000522 -0.001797 23 H 0.000341 -0.000028 -0.000014 0.002064 0.000003 0.000088 7 8 9 10 11 12 1 C 0.003982 -0.042183 -0.039162 0.109745 -0.016940 -0.022828 2 O -0.035480 0.002501 -0.042474 -0.010804 0.000581 0.000474 3 C 0.366200 0.005649 0.255615 0.000261 -0.000126 -0.000126 4 C 0.003979 0.381022 0.230652 -0.006327 -0.022848 -0.016863 5 H 0.000082 -0.000192 0.002500 -0.018659 -0.004216 0.002106 6 H -0.072749 -0.000393 -0.050903 0.000713 -0.000061 -0.000061 7 H 0.618342 0.000081 -0.035477 -0.000074 0.000006 0.000006 8 H 0.000081 0.540693 -0.036731 0.001041 0.002109 -0.004214 9 O -0.035477 -0.036731 8.190559 -0.000389 0.000474 0.000579 10 C -0.000074 0.001041 -0.000389 4.999344 0.553307 -0.043940 11 C 0.000006 0.002109 0.000474 0.553307 4.906397 0.509959 12 C 0.000006 -0.004214 0.000579 -0.043940 0.509959 4.906150 13 C -0.000074 -0.018621 -0.010796 -0.022705 -0.043959 0.553437 14 C 0.000065 0.000460 -0.004494 -0.033024 -0.031228 -0.023529 15 C 0.000065 0.000286 0.000321 0.374470 -0.023519 -0.031230 16 H 0.000000 -0.000034 -0.000011 0.361914 -0.042416 0.007379 17 H 0.000000 0.000020 0.000001 -0.052128 0.367135 -0.051744 18 H 0.000000 0.000297 -0.000014 0.006077 -0.051754 0.367129 19 H 0.000000 -0.000379 0.000524 0.000137 0.007378 -0.042415 20 H 0.000259 0.000522 0.013077 0.001387 0.001074 0.003492 21 H -0.000002 0.000003 -0.000028 -0.039438 -0.005870 0.001690 22 H 0.000258 -0.000050 0.000123 -0.033809 0.003496 0.001073 23 H -0.000002 -0.000059 0.000029 0.002386 0.001687 -0.005863 13 14 15 16 17 18 1 C -0.006321 -0.014411 -0.004139 -0.008913 0.000631 -0.000074 2 O -0.000388 0.000319 -0.004490 0.000524 -0.000014 0.000001 3 C 0.000261 -0.000445 -0.000444 -0.000038 0.000000 0.000000 4 C 0.109653 -0.004107 -0.014427 0.001101 -0.000074 0.000632 5 H 0.001042 0.000286 0.000463 -0.000382 0.000298 0.000020 6 H 0.000713 0.000523 0.000521 0.000009 0.000000 0.000000 7 H -0.000074 0.000065 0.000065 0.000000 0.000000 0.000000 8 H -0.018621 0.000460 0.000286 -0.000034 0.000020 0.000297 9 O -0.010796 -0.004494 0.000321 -0.000011 0.000001 -0.000014 10 C -0.022705 -0.033024 0.374470 0.361914 -0.052128 0.006077 11 C -0.043959 -0.031228 -0.023519 -0.042416 0.367135 -0.051754 12 C 0.553437 -0.023529 -0.031230 0.007379 -0.051744 0.367129 13 C 4.999238 0.374496 -0.033029 0.000137 0.006076 -0.052126 14 C 0.374496 5.060539 0.333676 0.005215 -0.000155 0.005698 15 C -0.033029 0.333676 5.060557 -0.051196 0.005697 -0.000156 16 H 0.000137 0.005215 -0.051196 0.613631 -0.007993 -0.000145 17 H 0.006076 -0.000155 0.005697 -0.007993 0.624211 -0.007408 18 H -0.052126 0.005698 -0.000156 -0.000145 -0.007408 0.624221 19 H 0.361916 -0.051200 0.005215 -0.000004 -0.000145 -0.007994 20 H -0.033807 0.352746 -0.027672 -0.000156 0.000017 -0.000199 21 H 0.002382 -0.034060 0.375824 -0.000656 -0.000050 -0.000001 22 H 0.001390 -0.027675 0.352756 -0.000666 -0.000199 0.000017 23 H -0.039442 0.375831 -0.034066 -0.000112 -0.000001 -0.000050 19 20 21 22 23 1 C 0.001098 0.000554 0.002066 -0.010493 0.000341 2 O -0.000011 0.000123 0.000029 0.013066 -0.000028 3 C -0.000038 -0.000290 -0.000014 -0.000289 -0.000014 4 C -0.008900 -0.010509 0.000341 0.000554 0.002064 5 H -0.000034 -0.000050 -0.000059 0.000522 0.000003 6 H 0.000009 -0.001800 0.000088 -0.001797 0.000088 7 H 0.000000 0.000259 -0.000002 0.000258 -0.000002 8 H -0.000379 0.000522 0.000003 -0.000050 -0.000059 9 O 0.000524 0.013077 -0.000028 0.000123 0.000029 10 C 0.000137 0.001387 -0.039438 -0.033809 0.002386 11 C 0.007378 0.001074 -0.005870 0.003496 0.001687 12 C -0.042415 0.003492 0.001690 0.001073 -0.005863 13 C 0.361916 -0.033807 0.002382 0.001390 -0.039442 14 C -0.051200 0.352746 -0.034060 -0.027675 0.375831 15 C 0.005215 -0.027672 0.375824 0.352756 -0.034066 16 H -0.000004 -0.000156 -0.000656 -0.000666 -0.000112 17 H -0.000145 0.000017 -0.000050 -0.000199 -0.000001 18 H -0.007994 -0.000199 -0.000001 0.000017 -0.000050 19 H 0.613629 -0.000666 -0.000112 -0.000156 -0.000656 20 H -0.000666 0.605951 0.004406 -0.012410 -0.042577 21 H -0.000112 0.004406 0.602101 -0.042568 -0.012450 22 H -0.000156 -0.012410 -0.042568 0.605935 0.004405 23 H -0.000656 -0.042577 -0.012450 0.004405 0.602112 Mulliken charges: 1 1 C 0.074766 2 O -0.474023 3 C 0.199162 4 C 0.074827 5 H 0.168154 6 H 0.140604 7 H 0.150533 8 H 0.168171 9 O -0.473974 10 C -0.149483 11 C -0.110664 12 C -0.110658 13 C -0.149472 14 C -0.285524 15 C -0.285484 16 H 0.122811 17 H 0.115824 18 H 0.115828 19 H 0.122802 20 H 0.146528 21 H 0.146379 22 H 0.146520 23 H 0.146375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242920 2 O -0.474023 3 C 0.490298 4 C 0.242998 9 O -0.473974 10 C -0.026672 11 C 0.005160 12 C 0.005170 13 C -0.026670 14 C 0.007379 15 C 0.007414 APT charges: 1 1 C 0.345656 2 O -0.678363 3 C 0.788443 4 C 0.345901 5 H 0.008101 6 H -0.070682 7 H -0.078393 8 H 0.008147 9 O -0.678597 10 C 0.123650 11 C -0.099390 12 C -0.098993 13 C 0.123391 14 C 0.068949 15 C 0.068953 16 H -0.027093 17 H 0.001921 18 H 0.001903 19 H -0.027099 20 H -0.021298 21 H -0.041897 22 H -0.021304 23 H -0.041905 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353757 2 O -0.678363 3 C 0.639368 4 C 0.354048 9 O -0.678597 10 C 0.096557 11 C -0.097469 12 C -0.097090 13 C 0.096292 14 C 0.005746 15 C 0.005752 Electronic spatial extent (au): = 1462.9375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= -0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0010 XZ= -2.5914 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0010 XZ= -2.5914 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3442 YYY= 0.0031 ZZZ= -4.5867 XYY= 4.5873 XXY= -0.0050 XXZ= 2.3254 XZZ= -4.2953 YZZ= -0.0018 YYZ= -4.6289 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4009 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= 0.0117 XXXZ= -25.2343 YYYX= -0.0008 YYYZ= -0.0010 ZZZX= 1.4106 ZZZY= 0.0072 XXYY= -270.3240 XXZZ= -230.4655 YYZZ= -137.0199 XXYZ= -0.0072 YYXZ= -2.4750 ZZXY= -0.0019 N-N= 6.505226894403D+02 E-N=-2.466013948149D+03 KE= 4.958562950804D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176849 29.026248 2 O -19.176818 29.026261 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186436 15.889562 7 O -10.186411 15.884954 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876089 11 O -10.168859 15.885789 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756407 20 O -0.603977 1.457277 21 O -0.584675 1.408520 22 O -0.532357 1.336069 23 O -0.511507 1.178771 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142235 28 O -0.441062 1.574475 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719083 32 O -0.384144 1.292312 33 O -0.373262 1.574621 34 O -0.355250 2.367367 35 O -0.348812 1.413687 36 O -0.328576 1.796840 37 O -0.319424 1.469874 38 O -0.317079 1.391341 39 O -0.286252 1.368568 40 O -0.198000 1.279611 41 O -0.185601 1.798683 42 V -0.006977 1.479622 43 V 0.010181 1.673665 44 V 0.083769 0.939872 45 V 0.112319 0.984335 46 V 0.119120 1.771715 47 V 0.122466 1.841640 48 V 0.123158 1.000137 49 V 0.135169 1.073539 50 V 0.144246 1.535749 51 V 0.145263 1.041254 52 V 0.163925 1.653017 53 V 0.171448 1.388948 54 V 0.177644 1.367548 55 V 0.192704 1.270970 56 V 0.197720 2.353039 57 V 0.203004 1.219677 58 V 0.228814 1.314946 59 V 0.236115 1.143406 60 V 0.242695 1.411919 61 V 0.249130 1.439855 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752510 65 V 0.370111 2.525420 66 V 0.432155 1.929601 67 V 0.473978 1.814193 68 V 0.477944 1.842597 69 V 0.491399 1.615899 70 V 0.508272 2.036060 71 V 0.523157 2.095906 72 V 0.546507 2.522699 73 V 0.547872 1.755705 74 V 0.548669 2.108025 75 V 0.568897 2.371413 76 V 0.579354 2.171804 77 V 0.607446 2.323650 78 V 0.613359 1.951016 79 V 0.618222 1.942369 80 V 0.636317 2.359063 81 V 0.663101 2.521634 82 V 0.678638 2.532029 83 V 0.712839 2.399728 84 V 0.722948 2.418593 85 V 0.740950 2.512551 86 V 0.751916 2.579600 87 V 0.775339 2.173991 88 V 0.795756 2.393436 89 V 0.798762 2.614820 90 V 0.810662 2.533626 91 V 0.828479 2.500891 92 V 0.841994 2.285389 93 V 0.854436 2.766166 94 V 0.864518 2.706303 95 V 0.880619 2.597232 96 V 0.884470 2.488985 97 V 0.885197 2.711126 98 V 0.887090 2.868002 99 V 0.898057 2.577372 100 V 0.913802 2.700589 101 V 0.937174 2.656079 102 V 0.940278 2.589280 103 V 0.951221 2.714832 104 V 1.007967 2.256237 105 V 1.014398 2.335464 106 V 1.022973 2.836240 107 V 1.027192 2.465816 108 V 1.092046 3.076248 109 V 1.099176 2.655340 110 V 1.114142 2.822322 111 V 1.149190 2.615965 112 V 1.151810 2.999925 113 V 1.189379 2.470829 114 V 1.204062 2.547919 115 V 1.251297 2.394833 116 V 1.264443 2.522736 117 V 1.367271 2.620183 118 V 1.370432 2.851943 119 V 1.398344 2.557562 120 V 1.427156 2.655786 121 V 1.432168 2.569783 122 V 1.438605 2.643343 123 V 1.475733 2.604471 124 V 1.492054 2.727511 125 V 1.526436 2.731791 126 V 1.585305 2.729157 127 V 1.639972 2.848223 128 V 1.661074 2.867752 129 V 1.720401 2.847915 130 V 1.723417 2.955697 131 V 1.758449 2.889987 132 V 1.770896 3.084120 133 V 1.794202 3.089679 134 V 1.859996 3.080301 135 V 1.877739 3.223167 136 V 1.885291 3.368956 137 V 1.908433 3.243745 138 V 1.935589 3.247649 139 V 1.958243 3.420385 140 V 1.976491 3.549543 141 V 1.978281 3.713067 142 V 1.981006 3.536815 143 V 2.000548 3.502648 144 V 2.019345 3.666131 145 V 2.041528 3.521300 146 V 2.088855 3.490862 147 V 2.120258 3.689688 148 V 2.140781 3.517670 149 V 2.160263 3.640899 150 V 2.230030 3.505799 151 V 2.254890 3.549560 152 V 2.262093 3.557703 153 V 2.279789 3.600079 154 V 2.291937 3.680192 155 V 2.309523 3.817469 156 V 2.318515 3.601867 157 V 2.371179 3.779066 158 V 2.401492 3.844875 159 V 2.434363 3.875184 160 V 2.448046 3.771087 161 V 2.451423 3.854442 162 V 2.484060 3.927443 163 V 2.522273 3.909366 164 V 2.545401 4.007240 165 V 2.598869 4.362494 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223319 169 V 2.692961 4.304423 170 V 2.694419 4.369127 171 V 2.736160 4.291608 172 V 2.765835 4.302922 173 V 2.803847 4.577471 174 V 2.866822 4.485872 175 V 2.879869 4.651798 176 V 2.944552 4.768070 177 V 3.105787 4.916535 178 V 3.131140 4.838646 179 V 4.006179 10.862386 180 V 4.105673 10.794415 181 V 4.127679 10.147678 182 V 4.252013 10.394787 183 V 4.268109 10.249956 184 V 4.362041 10.479330 185 V 4.370214 10.258816 186 V 4.448550 10.340454 187 V 4.489378 10.367801 188 V 4.649642 10.705345 189 V 4.874501 11.552498 Total kinetic energy from orbitals= 4.958562950804D+02 Exact polarizability: 121.195 0.004 96.577 -6.400 -0.002 86.091 Approx polarizability: 204.024 0.021 180.116 -8.212 0.004 127.239 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 --- -528.9528 -6.1594 -0.0008 -0.0005 0.0008 2.3560 Low frequencies --- 12.7531 98.5139 123.2440 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5925491 5.1139951 9.0112428 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 -- -528.9528 98.5082 123.2397 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0877 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.10 0.20 0.05 -0.06 -0.06 0.00 0.00 -0.02 2 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 -0.09 -0.01 -0.13 3 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.15 4 6 0.28 -0.10 0.20 -0.05 -0.06 0.06 0.00 0.00 -0.02 5 1 -0.23 -0.15 -0.19 0.07 -0.18 -0.15 0.04 0.00 -0.01 6 1 0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 0.06 7 1 0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 0.63 8 1 -0.23 0.15 -0.19 -0.07 -0.18 0.15 0.04 0.00 -0.01 9 8 0.03 0.02 -0.03 -0.03 0.08 0.15 -0.09 0.01 -0.13 10 6 -0.33 -0.08 -0.14 -0.19 -0.06 0.01 -0.01 0.00 0.03 11 6 -0.01 -0.06 -0.03 -0.08 0.09 0.02 -0.02 0.00 0.02 12 6 -0.01 0.06 -0.03 0.08 0.09 -0.02 -0.02 0.00 0.02 13 6 -0.33 0.08 -0.14 0.19 -0.06 -0.01 -0.01 0.00 0.03 14 6 0.00 0.00 0.02 0.07 -0.15 -0.02 0.03 0.00 0.04 15 6 0.00 0.00 0.02 -0.07 -0.15 0.02 0.03 0.00 0.04 16 1 -0.16 -0.06 -0.05 -0.31 -0.06 0.07 -0.02 0.00 0.03 17 1 0.16 0.01 0.14 -0.14 0.17 0.03 -0.03 0.00 0.01 18 1 0.16 -0.01 0.14 0.14 0.17 -0.03 -0.03 0.00 0.01 19 1 -0.16 0.06 -0.05 0.31 -0.06 -0.07 -0.02 0.00 0.03 20 1 0.03 0.01 0.14 0.09 -0.24 -0.08 0.04 -0.01 0.08 21 1 0.11 0.02 -0.11 -0.07 -0.10 -0.02 0.05 -0.01 0.02 22 1 0.03 -0.01 0.14 -0.09 -0.24 0.08 0.04 0.01 0.08 23 1 0.11 -0.02 -0.10 0.07 -0.10 0.02 0.06 0.01 0.02 4 5 6 A A A Frequencies -- 135.1220 172.9571 199.8760 Red. masses -- 4.5113 4.0382 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0264 0.4462 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.09 -0.02 0.00 -0.09 0.01 0.02 0.00 2 8 0.08 0.02 0.18 0.12 0.00 0.09 0.04 0.01 0.05 3 6 0.00 -0.02 0.00 0.19 0.00 0.15 0.00 0.00 0.00 4 6 -0.06 0.07 -0.09 -0.02 0.00 -0.09 -0.01 0.02 0.00 5 1 -0.09 0.09 0.06 -0.09 0.01 -0.10 0.00 0.03 0.01 6 1 0.00 -0.21 0.00 0.30 0.00 0.13 0.00 -0.05 0.00 7 1 0.00 0.06 0.00 0.17 0.00 0.27 0.00 0.05 0.00 8 1 0.09 0.09 -0.06 -0.09 -0.01 -0.10 0.00 0.03 -0.01 9 8 -0.08 0.02 -0.18 0.12 0.00 0.09 -0.04 0.01 -0.05 10 6 -0.21 -0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 11 6 -0.08 -0.02 -0.08 0.05 0.00 0.06 0.02 -0.03 0.02 12 6 0.08 -0.02 0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 13 6 0.21 -0.07 0.16 -0.04 0.00 -0.06 0.00 -0.02 0.01 14 6 -0.03 0.01 0.05 -0.21 0.00 -0.11 0.16 0.01 0.05 15 6 0.03 0.01 -0.05 -0.21 0.00 -0.11 -0.16 0.01 -0.05 16 1 -0.28 -0.08 -0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 17 1 -0.16 -0.05 -0.15 0.15 0.00 0.13 0.06 -0.02 0.06 18 1 0.16 -0.05 0.15 0.15 0.00 0.13 -0.06 -0.02 -0.06 19 1 0.28 -0.08 0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 20 1 -0.10 0.05 -0.13 -0.24 -0.02 -0.23 0.31 -0.16 0.31 21 1 0.20 0.04 -0.23 -0.30 -0.01 -0.02 -0.42 0.21 0.10 22 1 0.10 0.05 0.13 -0.24 0.02 -0.23 -0.31 -0.16 -0.31 23 1 -0.20 0.04 0.23 -0.30 0.01 -0.02 0.42 0.21 -0.10 7 8 9 A A A Frequencies -- 244.3112 278.3898 369.6460 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.25 0.00 0.05 -0.01 -0.12 0.12 0.00 0.16 2 8 0.31 -0.06 0.10 0.17 0.01 0.01 -0.03 -0.01 -0.03 3 6 0.00 0.05 0.00 0.13 0.00 -0.05 0.00 0.00 0.01 4 6 -0.12 -0.25 0.00 0.05 0.01 -0.12 0.12 0.00 0.16 5 1 0.22 -0.31 -0.01 0.08 0.03 -0.07 0.18 -0.01 0.17 6 1 0.00 -0.08 0.00 0.04 0.00 -0.04 0.05 0.00 0.00 7 1 0.00 0.35 0.00 0.14 0.00 -0.13 -0.01 0.00 0.07 8 1 -0.22 -0.31 0.01 0.08 -0.03 -0.07 0.18 0.01 0.17 9 8 -0.31 -0.06 -0.10 0.17 -0.01 0.01 -0.03 0.01 -0.03 10 6 0.06 0.10 0.08 -0.05 0.01 0.10 0.12 0.01 0.04 11 6 0.02 0.12 0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 12 6 -0.02 0.12 -0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.12 13 6 -0.06 0.10 -0.08 -0.05 -0.01 0.10 0.12 -0.01 0.04 14 6 -0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 15 6 0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 16 1 0.00 0.09 0.06 -0.08 0.01 0.12 0.20 0.03 0.08 17 1 0.02 0.14 0.05 -0.46 0.00 -0.23 -0.15 0.02 -0.18 18 1 -0.02 0.14 -0.05 -0.46 0.00 -0.23 -0.15 -0.02 -0.18 19 1 0.00 0.09 -0.06 -0.08 -0.01 0.12 0.20 -0.03 0.08 20 1 -0.05 0.10 -0.06 0.01 0.00 0.14 -0.19 -0.01 -0.28 21 1 0.05 0.01 0.07 0.02 0.01 0.09 -0.32 0.00 0.15 22 1 0.05 0.10 0.06 0.01 0.00 0.14 -0.19 0.01 -0.28 23 1 -0.05 0.01 -0.07 0.02 -0.01 0.09 -0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8309 539.4902 592.9264 Red. masses -- 4.7182 4.0273 3.8955 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5672 0.8417 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 2 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 5 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.23 0.04 0.23 6 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 7 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 9 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 10 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.11 0.03 -0.01 11 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.03 0.06 -0.16 12 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.07 0.16 13 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 14 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.05 15 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 16 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 17 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 18 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 19 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 20 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 21 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 22 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 23 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 13 14 15 A A A Frequencies -- 595.6486 707.4180 745.6972 Red. masses -- 5.4318 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8930 31.6180 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.08 -0.01 -0.02 0.03 -0.09 0.02 0.09 2 8 0.01 0.00 -0.01 0.01 0.04 0.00 0.00 0.36 0.00 3 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.13 0.00 -0.13 4 6 0.05 0.02 0.07 -0.01 0.02 0.03 -0.09 -0.02 0.09 5 1 0.21 0.00 0.15 0.26 0.06 0.19 0.14 -0.22 -0.04 6 1 0.02 0.00 -0.01 0.03 0.00 -0.02 0.26 0.00 -0.18 7 1 0.01 0.00 -0.01 0.02 0.00 -0.01 0.15 0.00 -0.10 8 1 0.20 0.00 0.14 0.26 -0.06 0.19 0.14 0.22 -0.04 9 8 0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 -0.36 0.00 10 6 -0.01 0.31 -0.02 -0.01 -0.05 -0.01 -0.01 -0.01 -0.01 11 6 -0.14 0.03 0.17 0.04 0.02 0.04 -0.03 -0.01 -0.04 12 6 -0.14 -0.03 0.17 0.04 -0.02 0.04 -0.03 0.01 -0.04 13 6 -0.02 -0.31 -0.02 -0.01 0.05 -0.01 -0.01 0.01 -0.01 14 6 0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 15 6 0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 16 1 -0.04 0.30 -0.09 -0.39 -0.11 -0.24 0.20 0.02 0.13 17 1 -0.03 -0.21 0.07 -0.31 -0.03 -0.24 0.27 0.07 0.22 18 1 -0.03 0.21 0.08 -0.31 0.03 -0.24 0.27 -0.07 0.22 19 1 -0.04 -0.30 -0.09 -0.39 0.11 -0.24 0.20 -0.02 0.13 20 1 0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 -0.04 0.07 21 1 0.14 -0.11 -0.20 0.01 -0.01 -0.02 0.05 -0.04 -0.05 22 1 0.09 -0.04 0.03 0.00 0.02 -0.02 0.03 0.04 0.07 23 1 0.14 0.11 -0.20 0.01 0.01 -0.02 0.05 0.04 -0.05 16 17 18 A A A Frequencies -- 782.9344 811.9935 834.9576 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7150 0.0035 19.2612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 2 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 3 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 4 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 5 1 0.36 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 6 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 7 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 8 1 0.37 -0.21 0.32 -0.17 0.05 -0.21 0.36 -0.21 0.42 9 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 10 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 11 6 -0.03 0.00 -0.03 0.10 0.04 0.03 0.06 0.01 0.00 12 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 -0.06 0.01 0.00 13 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 14 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 15 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 16 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 17 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.05 -0.18 18 1 0.22 -0.09 0.21 0.15 0.00 0.17 0.14 -0.04 0.18 19 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 20 1 0.07 -0.09 0.16 0.00 0.04 0.10 0.03 -0.01 0.05 21 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.01 0.15 22 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.02 -0.05 23 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 19 20 21 A A A Frequencies -- 840.1824 855.6423 875.7954 Red. masses -- 2.2424 1.4325 3.2584 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.17 -0.08 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 3 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 4 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.17 0.08 5 1 0.04 0.04 0.03 0.18 0.12 0.16 0.35 0.38 0.20 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 7 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 8 1 0.04 -0.04 0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 10 6 -0.03 -0.08 0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 11 6 -0.05 -0.01 0.05 -0.02 0.01 -0.04 0.04 0.02 0.03 12 6 -0.05 0.01 0.05 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 13 6 -0.03 0.08 0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 14 6 0.11 0.14 -0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 15 6 0.11 -0.14 -0.10 0.04 0.06 0.08 0.02 0.01 -0.01 16 1 -0.01 -0.07 0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 17 1 -0.03 0.02 0.09 0.26 -0.01 0.15 -0.13 0.01 -0.10 18 1 -0.03 -0.02 0.09 0.26 0.01 0.14 0.13 0.01 0.10 19 1 -0.01 0.07 0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 20 1 -0.08 0.41 -0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 21 1 -0.21 0.15 0.06 -0.22 0.31 0.21 0.00 0.03 0.00 22 1 -0.08 -0.41 -0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 23 1 -0.21 -0.15 0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8134 948.4799 961.8778 Red. masses -- 2.2220 3.1703 1.2946 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6380 48.5508 1.5866 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 2 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 3 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 4 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 5 1 -0.01 -0.11 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 6 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 7 1 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 8 1 0.01 -0.10 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 9 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 10 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 11 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.03 0.04 12 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.02 0.04 13 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 14 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 15 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 16 1 0.05 -0.11 0.25 0.06 -0.02 0.08 0.50 0.07 0.15 17 1 -0.22 0.24 0.07 -0.22 0.04 -0.11 -0.25 -0.10 -0.20 18 1 0.22 0.24 -0.07 0.22 0.04 0.11 -0.24 0.09 -0.19 19 1 -0.05 -0.11 -0.25 -0.05 -0.02 -0.08 0.50 -0.07 0.15 20 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 21 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.01 0.15 -0.02 22 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.02 -0.01 23 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 25 26 27 A A A Frequencies -- 962.4824 1006.9278 1012.1108 Red. masses -- 1.7849 5.4115 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8696 19.5944 7.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.21 -0.06 0.18 -0.02 -0.02 -0.01 2 8 0.00 -0.02 0.00 0.05 -0.16 -0.02 0.01 0.01 0.00 3 6 0.00 0.03 0.00 0.27 0.00 -0.27 0.00 -0.02 0.00 4 6 0.01 0.01 0.01 -0.21 0.06 0.18 0.02 -0.02 0.01 5 1 -0.07 0.04 -0.01 -0.15 -0.24 0.08 0.08 0.01 0.05 6 1 0.00 0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 7 1 0.00 0.06 0.00 0.27 0.00 -0.26 0.00 -0.02 0.00 8 1 0.08 0.04 0.01 -0.15 0.24 0.08 -0.08 0.01 -0.05 9 8 0.00 -0.02 0.00 0.05 0.16 -0.02 -0.01 0.01 0.00 10 6 0.01 -0.10 0.02 -0.02 -0.03 -0.04 -0.05 -0.09 -0.04 11 6 -0.03 0.04 -0.12 0.00 -0.01 0.03 0.08 0.06 -0.05 12 6 0.03 0.04 0.12 0.00 0.00 0.03 -0.08 0.06 0.05 13 6 -0.01 -0.10 -0.02 -0.02 0.03 -0.04 0.05 -0.09 0.04 14 6 -0.02 0.04 -0.06 0.01 -0.02 0.01 0.02 0.03 -0.08 15 6 0.02 0.04 0.06 0.01 0.02 0.01 -0.02 0.03 0.08 16 1 -0.12 -0.11 0.01 0.23 0.01 0.02 0.49 0.00 0.33 17 1 0.51 0.13 0.32 -0.09 -0.01 -0.04 -0.15 -0.03 -0.27 18 1 -0.52 0.13 -0.33 -0.09 0.01 -0.04 0.15 -0.02 0.27 19 1 0.14 -0.12 0.00 0.24 -0.01 0.03 -0.48 0.00 -0.33 20 1 0.02 0.06 0.09 -0.02 0.04 0.00 0.04 0.01 -0.05 21 1 -0.06 0.08 0.12 -0.04 0.12 0.00 -0.01 0.05 0.06 22 1 -0.02 0.06 -0.09 -0.02 -0.04 0.00 -0.04 0.01 0.05 23 1 0.06 0.07 -0.12 -0.04 -0.12 0.00 0.01 0.05 -0.06 28 29 30 A A A Frequencies -- 1022.2488 1053.6151 1071.0832 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1595 5.9491 97.2693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 2 8 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.08 0.00 0.06 3 6 0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 4 6 -0.01 -0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 5 1 0.01 0.13 0.09 -0.06 0.00 0.03 -0.29 0.50 0.16 6 1 0.01 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 -0.11 7 1 0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 -0.11 8 1 0.01 -0.13 0.08 0.06 0.00 -0.03 -0.29 -0.50 0.16 9 8 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.08 0.00 0.06 10 6 -0.05 0.13 -0.02 -0.07 0.04 -0.05 0.03 0.00 0.04 11 6 0.11 0.11 -0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 12 6 0.11 -0.11 -0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 13 6 -0.05 -0.13 -0.02 0.07 0.04 0.05 0.03 0.00 0.04 14 6 -0.03 0.15 0.06 -0.17 -0.01 -0.01 0.01 -0.01 -0.02 15 6 -0.03 -0.15 0.06 0.17 -0.01 0.01 0.01 0.01 -0.02 16 1 -0.15 0.17 0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 17 1 -0.03 0.07 -0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 18 1 -0.03 -0.07 -0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 19 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 20 1 -0.05 0.32 0.23 0.02 -0.13 0.44 0.03 -0.10 -0.06 21 1 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 -0.12 0.05 22 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.06 23 1 -0.03 0.17 0.06 0.25 0.05 -0.38 0.00 0.12 0.05 31 32 33 A A A Frequencies -- 1095.2422 1111.4625 1158.0976 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6335 0.6261 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 2 8 -0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 3 6 0.00 0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 4 6 -0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 5 1 0.59 0.11 0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 6 1 0.00 -0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 7 1 0.00 -0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 8 1 -0.58 0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 9 8 0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 0.05 10 6 -0.02 0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 11 6 -0.02 -0.01 0.01 0.04 0.10 -0.03 0.00 0.00 0.00 12 6 0.02 -0.01 -0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 13 6 0.02 0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 14 6 -0.04 0.00 -0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 15 6 0.04 0.00 0.01 0.02 0.11 -0.05 0.00 0.00 0.00 16 1 0.04 0.03 0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 17 1 0.01 -0.01 0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 18 1 -0.01 -0.01 -0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 19 1 -0.04 0.03 -0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 20 1 0.01 -0.05 0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 21 1 -0.05 0.01 0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 22 1 -0.01 -0.05 -0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 23 1 0.05 0.01 -0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1184.5123 1184.7520 1206.1418 Red. masses -- 1.1414 1.1723 1.8395 Frc consts -- 0.9435 0.9695 1.5767 IR Inten -- 46.9312 0.2401 208.1163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 2 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 3 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 0.06 4 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 5 1 0.00 0.03 0.05 0.00 0.00 0.00 -0.31 0.31 0.18 6 1 0.05 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.03 7 1 -0.04 0.00 0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 8 1 0.00 -0.03 0.05 0.00 0.01 -0.01 -0.31 -0.31 0.18 9 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 10 6 -0.03 0.00 0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 11 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 0.01 0.00 12 6 0.01 0.02 -0.01 -0.02 -0.04 0.02 0.00 -0.01 0.00 13 6 -0.02 0.00 0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 14 6 0.01 -0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 15 6 0.01 0.02 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 16 1 -0.20 0.02 0.40 -0.28 0.05 0.43 0.10 0.00 -0.18 17 1 0.18 -0.40 -0.16 0.15 -0.33 -0.13 -0.10 0.23 0.09 18 1 0.16 0.35 -0.14 -0.18 -0.38 0.16 -0.10 -0.23 0.09 19 1 -0.16 -0.02 0.33 0.31 0.05 -0.48 0.10 0.00 -0.18 20 1 0.06 -0.28 -0.19 -0.02 0.08 0.05 0.02 -0.01 -0.02 21 1 -0.02 -0.02 0.05 0.01 0.10 -0.05 -0.07 -0.27 0.20 22 1 0.06 0.29 -0.19 0.01 0.04 -0.02 0.02 0.01 -0.02 23 1 -0.02 0.03 0.05 0.00 0.10 0.04 -0.07 0.27 0.20 37 38 39 A A A Frequencies -- 1207.9841 1236.3023 1298.8933 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1265 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 2 8 0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 5 1 -0.02 0.03 0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 6 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 7 1 0.00 -0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 8 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 9 8 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 14 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 15 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 16 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 17 1 0.00 0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 18 1 0.00 0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 19 1 -0.01 0.00 0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 20 1 0.00 0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 21 1 0.00 -0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 22 1 0.00 0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 23 1 0.00 -0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 40 41 42 A A A Frequencies -- 1307.2531 1318.6900 1371.3462 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 2 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 5 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 6 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 7 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 8 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 9 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 12 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 13 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 14 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 15 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 16 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 17 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 18 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 19 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 20 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 21 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 22 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 23 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.19 43 44 45 A A A Frequencies -- 1403.4339 1453.8153 1464.4748 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0217 4.2186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 2 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 3 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 4 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 5 1 0.01 0.00 0.01 0.39 -0.15 -0.17 -0.10 0.14 0.05 6 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.70 0.00 7 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 8 1 -0.01 0.00 -0.01 0.38 0.15 -0.17 0.10 0.14 -0.05 9 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 10 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 11 6 0.01 -0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 12 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 13 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 14 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 15 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 16 1 -0.21 0.05 0.30 0.04 0.03 -0.27 0.01 0.00 0.00 17 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 -0.01 18 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 0.01 19 1 0.21 0.05 -0.30 0.04 -0.03 -0.27 -0.01 0.00 0.00 20 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 21 1 0.07 0.16 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 22 1 0.01 0.24 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 23 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.7938 1521.1309 1540.2698 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0688 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 4 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 5 1 -0.11 0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 -0.05 6 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.02 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.08 8 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 -0.05 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 0.02 -0.02 -0.02 11 6 0.02 0.11 -0.03 -0.02 0.01 0.02 -0.02 0.06 0.02 12 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 -0.02 -0.06 0.02 13 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 0.02 0.02 -0.02 14 6 0.01 0.03 -0.01 0.01 0.04 -0.04 -0.01 -0.04 0.05 15 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 -0.01 0.04 0.05 16 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 -0.02 0.03 17 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 0.03 -0.05 -0.02 18 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 0.03 0.05 -0.02 19 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 0.02 0.03 20 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 -0.23 0.26 -0.34 21 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 0.35 -0.26 -0.18 22 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 -0.23 -0.26 -0.34 23 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 0.35 0.26 -0.18 49 50 51 A A A Frequencies -- 1559.5601 1583.0280 1601.6594 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2848 1.6183 5.5122 IR Inten -- 8.0916 7.1361 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 4 6 0.00 -0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.09 -0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 6 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 7 1 0.00 0.00 -0.04 0.09 0.00 -0.68 0.00 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 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 11 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.15 0.12 0.16 12 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 13 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 14 6 0.01 -0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 15 6 0.01 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.03 16 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 17 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.44 -0.04 18 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 19 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 20 1 0.14 -0.07 0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 21 1 -0.28 0.09 0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 22 1 0.14 0.07 0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 23 1 -0.28 -0.08 0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 52 53 54 A A A Frequencies -- 3017.3648 3020.9984 3036.2980 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5680 106.8238 72.4645 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 8 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 0.03 0.00 -0.06 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 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.19 0.00 0.82 -0.01 0.00 -0.05 7 1 0.00 0.00 0.00 -0.52 0.00 -0.12 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 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 6 0.03 -0.02 0.04 0.00 0.00 0.00 0.02 -0.02 0.04 15 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 0.02 0.02 0.04 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.12 0.04 -0.02 0.04 0.01 -0.01 0.19 0.07 -0.04 21 1 0.46 0.22 0.47 -0.02 -0.01 -0.02 -0.45 -0.21 -0.45 22 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 0.19 -0.07 -0.04 23 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 -0.45 0.21 -0.45 55 56 57 A A A Frequencies -- 3061.2314 3069.1598 3087.4343 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3306 7.6703 35.9459 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 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 0.09 0.00 0.50 0.00 0.00 0.00 0.02 0.00 0.09 7 1 0.83 0.00 0.15 0.00 0.00 0.00 0.05 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 -0.06 -0.02 0.01 0.06 0.02 0.00 15 6 0.00 0.00 0.00 0.06 -0.02 -0.01 0.06 -0.02 0.00 16 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 20 1 0.06 0.02 -0.02 0.63 0.25 -0.18 -0.60 -0.24 0.18 21 1 0.00 0.00 0.00 -0.06 -0.04 -0.08 -0.12 -0.07 -0.14 22 1 0.06 -0.02 -0.02 -0.62 0.24 0.18 -0.60 0.24 0.18 23 1 0.00 0.00 0.00 0.07 -0.04 0.08 -0.12 0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4976 3159.2625 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9098 5.8046 49.5664 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.04 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 11 6 0.02 0.02 -0.03 0.01 0.01 -0.02 0.02 0.02 -0.03 12 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 -0.02 0.02 0.03 13 6 -0.01 -0.04 0.00 0.01 0.05 0.00 0.01 0.04 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 0.05 -0.49 0.04 17 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 -0.25 -0.25 0.36 18 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 0.25 -0.25 -0.36 19 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 -0.05 -0.49 -0.04 20 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 21 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 22 1 -0.02 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 23 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8105 3290.8769 3307.6192 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0868 1.5906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 2 8 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 -0.02 0.04 0.05 0.02 -0.04 -0.05 5 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.17 -0.43 0.52 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.18 -0.43 -0.52 -0.18 0.44 0.53 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 -0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864251782.119381902.47513 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 -0.00008 Z 0.01598 0.00008 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): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.5 (Joules/Mol) 121.69729 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.31 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 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 0.431434D-73 -73.365086 -168.929353 Total V=0 0.691100D+16 15.839541 36.471891 Vib (Bot) 0.913431D-87 -87.039324 -200.415450 Vib (Bot) 1 0.208395D+01 0.318888 0.734266 Vib (Bot) 2 0.165695D+01 0.219310 0.504979 Vib (Bot) 3 0.150678D+01 0.178049 0.409973 Vib (Bot) 4 0.116405D+01 0.065970 0.151902 Vib (Bot) 5 0.997643D+00 -0.001025 -0.002360 Vib (Bot) 6 0.800998D+00 -0.096369 -0.221897 Vib (Bot) 7 0.691206D+00 -0.160392 -0.369317 Vib (Bot) 8 0.492642D+00 -0.307469 -0.707973 Vib (Bot) 9 0.321381D+00 -0.492979 -1.135127 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224799 Vib (Bot) 11 0.253666D+00 -0.595738 -1.371738 Vib (Bot) 12 0.251806D+00 -0.598935 -1.379098 Vib (V=0) 0.146320D+03 2.165303 4.985794 Vib (V=0) 1 0.264310D+01 0.422113 0.971951 Vib (V=0) 2 0.223075D+01 0.348450 0.802337 Vib (V=0) 3 0.208757D+01 0.319641 0.736001 Vib (V=0) 4 0.176689D+01 0.247209 0.569220 Vib (V=0) 5 0.161593D+01 0.208421 0.479908 Vib (V=0) 6 0.144424D+01 0.159641 0.367586 Vib (V=0) 7 0.135309D+01 0.131327 0.302392 Vib (V=0) 8 0.120192D+01 0.079877 0.183923 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 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 0.640706D+06 5.806659 13.370326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015602 0.000028874 0.000008413 2 8 -0.000010306 -0.000051204 0.000018434 3 6 0.000044883 0.000000993 -0.000039611 4 6 0.000020964 -0.000031524 0.000021021 5 1 0.000001762 0.000002014 0.000002184 6 1 0.000010299 0.000000029 -0.000003909 7 1 0.000001105 0.000001355 -0.000003390 8 1 -0.000007113 -0.000001997 -0.000005453 9 8 -0.000018086 0.000052633 0.000015767 10 6 0.000000206 -0.000012292 0.000001304 11 6 -0.000008464 -0.000009884 -0.000001387 12 6 0.000011972 0.000013014 -0.000006129 13 6 -0.000024762 0.000005761 -0.000005312 14 6 0.000007162 -0.000005011 0.000015801 15 6 0.000006514 0.000006772 0.000008018 16 1 -0.000000925 -0.000000261 -0.000006011 17 1 -0.000000499 -0.000000497 -0.000001420 18 1 0.000000328 0.000001228 -0.000000485 19 1 0.000005974 -0.000000957 -0.000001827 20 1 -0.000007447 -0.000005004 -0.000010262 21 1 -0.000003201 -0.000001121 0.000001603 22 1 -0.000011068 0.000005499 -0.000008117 23 1 -0.000003695 0.000001579 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052633 RMS 0.000015035 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044803 RMS 0.000006202 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D4 D2 1 -0.56558 -0.56518 0.16959 -0.16957 -0.14498 D35 D9 D10 R2 D52 1 0.14492 0.11839 -0.11837 0.11437 0.11054 Angle between quadratic step and forces= 81.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028645 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63231 -0.00002 0.00000 -0.00011 -0.00011 2.63220 R2 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R3 2.03577 0.00000 0.00000 -0.00002 -0.00002 2.03574 R4 4.37489 -0.00001 0.00000 0.00099 0.00099 4.37588 R5 2.69194 -0.00004 0.00000 -0.00014 -0.00014 2.69179 R6 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R7 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R8 2.69199 -0.00004 0.00000 -0.00020 -0.00020 2.69179 R9 2.03573 0.00000 0.00000 0.00002 0.00002 2.03574 R10 2.63215 -0.00001 0.00000 0.00005 0.00005 2.63220 R11 4.37640 -0.00001 0.00000 -0.00049 -0.00049 4.37592 R12 4.44349 0.00000 0.00000 -0.00233 -0.00233 4.44116 R13 4.44361 -0.00001 0.00000 -0.00245 -0.00245 4.44115 R14 2.62038 0.00000 0.00000 -0.00009 -0.00009 2.62029 R15 2.86318 0.00000 0.00000 -0.00002 -0.00002 2.86316 R16 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R17 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R18 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R19 2.62029 0.00001 0.00000 0.00001 0.00001 2.62029 R20 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R21 2.86312 0.00000 0.00000 0.00005 0.00005 2.86316 R22 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R23 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R24 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R25 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R26 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R27 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 A1 1.90225 -0.00001 0.00000 0.00003 0.00003 1.90228 A2 1.99444 0.00000 0.00000 0.00008 0.00008 1.99452 A3 1.86560 0.00001 0.00000 -0.00003 -0.00003 1.86557 A4 2.21832 0.00000 0.00000 0.00021 0.00021 2.21853 A5 1.86448 0.00000 0.00000 -0.00018 -0.00018 1.86430 A6 1.54442 0.00000 0.00000 -0.00028 -0.00028 1.54414 A7 1.86548 0.00000 0.00000 -0.00003 -0.00003 1.86544 A8 1.91793 0.00000 0.00000 -0.00004 -0.00004 1.91789 A9 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A10 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A11 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A12 1.91787 0.00000 0.00000 0.00001 0.00001 1.91789 A13 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A14 2.21858 0.00000 0.00000 -0.00004 -0.00004 2.21853 A15 1.90241 -0.00001 0.00000 -0.00013 -0.00013 1.90228 A16 1.86414 0.00000 0.00000 0.00015 0.00015 1.86429 A17 1.99461 0.00000 0.00000 -0.00009 -0.00009 1.99452 A18 1.54392 0.00000 0.00000 0.00021 0.00021 1.54413 A19 1.86551 0.00001 0.00000 0.00006 0.00006 1.86557 A20 1.82350 0.00000 0.00000 0.00048 0.00048 1.82398 A21 1.82358 0.00000 0.00000 0.00041 0.00041 1.82399 A22 1.05485 0.00001 0.00000 0.00068 0.00068 1.05553 A23 1.86544 0.00001 0.00000 0.00000 0.00000 1.86544 A24 1.72752 0.00000 0.00000 -0.00018 -0.00018 1.72734 A25 1.63606 0.00000 0.00000 -0.00027 -0.00027 1.63579 A26 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73924 A27 2.09860 0.00000 0.00000 0.00018 0.00018 2.09877 A28 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A29 2.01638 0.00000 0.00000 0.00006 0.00006 2.01644 A30 2.06735 0.00000 0.00000 0.00006 0.00006 2.06741 A31 2.09941 0.00000 0.00000 -0.00003 -0.00003 2.09938 A32 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A33 2.06746 0.00000 0.00000 -0.00005 -0.00005 2.06741 A34 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A35 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A36 1.72721 0.00000 0.00000 0.00012 0.00012 1.72733 A37 1.63573 0.00000 0.00000 0.00005 0.00005 1.63578 A38 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A39 2.09876 0.00000 0.00000 0.00002 0.00002 2.09878 A40 2.08089 0.00000 0.00000 -0.00007 -0.00007 2.08081 A41 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01644 A42 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A43 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A44 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A45 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A46 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A47 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A48 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A49 1.87937 0.00000 0.00000 0.00009 0.00009 1.87947 A50 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A51 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A52 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A53 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A54 2.15591 -0.00001 0.00000 -0.00023 -0.00023 2.15568 A55 2.15579 -0.00001 0.00000 -0.00011 -0.00011 2.15568 D1 0.09865 0.00000 0.00000 0.00027 0.00027 0.09893 D2 2.69500 0.00000 0.00000 0.00080 0.00080 2.69579 D3 -1.91050 0.00000 0.00000 0.00049 0.00049 -1.91001 D4 2.50791 -0.00001 0.00000 -0.00027 -0.00027 2.50765 D5 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D6 -2.00988 0.00000 0.00000 0.00012 0.00012 -2.00976 D7 0.00082 0.00000 0.00000 -0.00081 -0.00081 0.00001 D8 -2.50730 0.00000 0.00000 -0.00034 -0.00034 -2.50764 D9 1.76621 0.00000 0.00000 -0.00042 -0.00042 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0.00078 1.26778 D47 -0.45487 0.00000 0.00000 0.00045 0.00045 -0.45442 D48 -1.26662 0.00000 0.00000 -0.00115 -0.00115 -1.26776 D49 0.45512 0.00000 0.00000 -0.00068 -0.00068 0.45443 D50 -1.13883 0.00000 0.00000 -0.00001 -0.00001 -1.13883 D51 1.75984 0.00000 0.00000 0.00008 0.00008 1.75992 D52 0.60133 0.00000 0.00000 -0.00040 -0.00040 0.60093 D53 -2.78319 0.00000 0.00000 -0.00031 -0.00031 -2.78350 D54 -2.99645 0.00000 0.00000 0.00015 0.00015 -2.99630 D55 -0.09778 0.00000 0.00000 0.00024 0.00024 -0.09754 D56 1.22204 0.00000 0.00000 0.00014 0.00014 1.22219 D57 -2.95601 0.00000 0.00000 0.00019 0.00019 -2.95582 D58 -0.95883 0.00000 0.00000 0.00019 0.00019 -0.95864 D59 -0.56970 0.00000 0.00000 0.00049 0.00049 -0.56922 D60 1.53543 0.00000 0.00000 0.00054 0.00054 1.53597 D61 -2.75058 0.00000 0.00000 0.00054 0.00054 -2.75004 D62 3.01202 0.00000 0.00000 -0.00002 -0.00002 3.01200 D63 -1.16603 0.00000 0.00000 0.00003 0.00003 -1.16600 D64 0.83115 0.00000 0.00000 0.00003 0.00003 0.83117 D65 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D66 2.89994 0.00000 0.00000 0.00008 0.00008 2.90002 D67 -2.90014 0.00000 0.00000 0.00012 0.00012 -2.90002 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 1.13876 0.00000 0.00000 0.00007 0.00007 1.13883 D70 -0.60086 0.00000 0.00000 -0.00006 -0.00006 -0.60092 D71 2.99618 0.00000 0.00000 0.00011 0.00011 2.99629 D72 -1.76013 0.00000 0.00000 0.00019 0.00019 -1.75993 D73 2.78345 0.00000 0.00000 0.00005 0.00005 2.78350 D74 0.09730 0.00000 0.00000 0.00023 0.00023 0.09753 D75 -1.22218 0.00000 0.00000 -0.00001 -0.00001 -1.22219 D76 0.95869 0.00000 0.00000 -0.00005 -0.00005 0.95864 D77 2.95586 0.00000 0.00000 -0.00004 -0.00004 2.95581 D78 0.56903 0.00000 0.00000 0.00016 0.00016 0.56920 D79 2.74991 0.00000 0.00000 0.00012 0.00012 2.75003 D80 -1.53611 0.00000 0.00000 0.00013 0.00013 -1.53598 D81 -3.01199 0.00000 0.00000 -0.00002 -0.00002 -3.01200 D82 -0.83111 0.00000 0.00000 -0.00006 -0.00006 -0.83118 D83 1.16605 0.00000 0.00000 -0.00005 -0.00005 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 15:32:15 2017.