Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7144. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.28053 -0.24752 0. C 1.44177 -2.30276 -1.09758 H 1.18165 -3.0189 -1.85369 C 1.44179 -0.90191 -1.09755 H 1.18135 -0.18575 -1.85355 H -0.12122 0.82637 -0.09263 C 0.11044 -0.83208 1.33334 H 1.10188 -0.4424 1.64022 H -0.60819 -0.46031 2.09343 C 0.11025 -2.37305 1.33307 H 1.10159 -2.76306 1.63986 H -0.6085 -2.74491 2.093 C -1.20982 -0.89892 -0.80374 H -1.80451 -0.3536 -1.52966 C -0.28073 -2.95712 -0.00054 H -0.12165 -4.03099 -0.09369 C -1.20998 -2.30522 -0.80402 H -1.80477 -2.85015 -1.53014 O 2.51097 -0.4373 -0.3002 C 3.17473 -1.60233 0.25799 H 4.21679 -1.60239 -0.08859 H 3.03137 -1.60226 1.34615 O 2.51085 -2.76733 -0.30007 Add virtual bond connecting atoms C1 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H8 and H22 Dist= 4.29D+00. Add virtual bond connecting atoms H11 and H22 Dist= 4.29D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.1446 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5074 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.3906 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0734 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.4008 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.1445 calculate D2E/DX2 analytically ! ! R8 R(2,23) 1.4124 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1086 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.1101 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.541 calculate D2E/DX2 analytically ! ! R14 R(8,22) 2.2704 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.5075 calculate D2E/DX2 analytically ! ! R18 R(11,22) 2.2711 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0854 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.4063 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.3907 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0853 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0982 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.4524 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 98.037 calculate D2E/DX2 analytically ! ! A2 A(4,1,7) 97.2416 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 95.6212 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 114.8012 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 120.6791 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 120.1913 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 131.8499 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 87.8292 calculate D2E/DX2 analytically ! ! A9 A(3,2,23) 111.2058 calculate D2E/DX2 analytically ! ! A10 A(4,2,15) 107.7668 calculate D2E/DX2 analytically ! ! A11 A(4,2,23) 109.2026 calculate D2E/DX2 analytically ! ! A12 A(15,2,23) 102.6365 calculate D2E/DX2 analytically ! ! A13 A(1,4,2) 107.7662 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 87.8225 calculate D2E/DX2 analytically ! ! A15 A(1,4,19) 102.63 calculate D2E/DX2 analytically ! ! A16 A(2,4,5) 131.848 calculate D2E/DX2 analytically ! ! A17 A(2,4,19) 109.2069 calculate D2E/DX2 analytically ! ! A18 A(5,4,19) 111.2109 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 109.9074 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 107.9301 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 112.8049 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.7642 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.5891 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.568 calculate D2E/DX2 analytically ! ! A25 A(7,8,22) 122.9983 calculate D2E/DX2 analytically ! ! A26 A(7,10,11) 110.5885 calculate D2E/DX2 analytically ! ! A27 A(7,10,12) 109.5684 calculate D2E/DX2 analytically ! ! A28 A(7,10,15) 112.8076 calculate D2E/DX2 analytically ! ! A29 A(11,10,12) 105.7641 calculate D2E/DX2 analytically ! ! A30 A(11,10,15) 109.9038 calculate D2E/DX2 analytically ! ! A31 A(12,10,15) 107.9313 calculate D2E/DX2 analytically ! ! A32 A(10,11,22) 122.9724 calculate D2E/DX2 analytically ! ! A33 A(1,13,14) 121.1555 calculate D2E/DX2 analytically ! ! A34 A(1,13,17) 117.9437 calculate D2E/DX2 analytically ! ! A35 A(14,13,17) 120.1481 calculate D2E/DX2 analytically ! ! A36 A(2,15,10) 97.2389 calculate D2E/DX2 analytically ! ! A37 A(2,15,16) 98.0323 calculate D2E/DX2 analytically ! ! A38 A(2,15,17) 95.6302 calculate D2E/DX2 analytically ! ! A39 A(10,15,16) 114.8113 calculate D2E/DX2 analytically ! ! A40 A(10,15,17) 120.185 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 120.6744 calculate D2E/DX2 analytically ! ! A42 A(13,17,15) 117.941 calculate D2E/DX2 analytically ! ! A43 A(13,17,18) 120.1505 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 121.1552 calculate D2E/DX2 analytically ! ! A45 A(4,19,20) 107.4012 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 108.2051 calculate D2E/DX2 analytically ! ! A47 A(19,20,22) 108.7412 calculate D2E/DX2 analytically ! ! A48 A(19,20,23) 106.6703 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 115.901 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 108.2055 calculate D2E/DX2 analytically ! ! A51 A(22,20,23) 108.7411 calculate D2E/DX2 analytically ! ! A52 A(8,22,11) 61.4599 calculate D2E/DX2 analytically ! ! A53 A(8,22,20) 103.8535 calculate D2E/DX2 analytically ! ! A54 A(11,22,20) 103.8376 calculate D2E/DX2 analytically ! ! A55 A(2,23,20) 107.4041 calculate D2E/DX2 analytically ! ! D1 D(6,1,4,2) 179.6036 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,5) -46.8541 calculate D2E/DX2 analytically ! ! D3 D(6,1,4,19) 64.4011 calculate D2E/DX2 analytically ! ! D4 D(7,1,4,2) 63.1815 calculate D2E/DX2 analytically ! ! D5 D(7,1,4,5) -163.2762 calculate D2E/DX2 analytically ! ! D6 D(7,1,4,19) -52.021 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,2) -58.2776 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) 75.2648 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,19) -173.4801 calculate D2E/DX2 analytically ! ! D10 D(4,1,7,8) 56.6907 calculate D2E/DX2 analytically ! ! D11 D(4,1,7,9) 171.5804 calculate D2E/DX2 analytically ! ! D12 D(4,1,7,10) -67.2265 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,8) -45.6645 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,9) 69.2252 calculate D2E/DX2 analytically ! ! D15 D(6,1,7,10) -169.5818 calculate D2E/DX2 analytically ! ! D16 D(13,1,7,8) 157.5364 calculate D2E/DX2 analytically ! ! D17 D(13,1,7,9) -87.5738 calculate D2E/DX2 analytically ! ! D18 D(13,1,7,10) 33.6192 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,14) -103.6083 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,17) 66.4657 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,14) -0.7969 calculate D2E/DX2 analytically ! ! D22 D(6,1,13,17) 169.2771 calculate D2E/DX2 analytically ! ! D23 D(7,1,13,14) 154.6321 calculate D2E/DX2 analytically ! ! D24 D(7,1,13,17) -35.2939 calculate D2E/DX2 analytically ! ! D25 D(3,2,4,1) 103.5229 calculate D2E/DX2 analytically ! ! D26 D(3,2,4,5) 0.0252 calculate D2E/DX2 analytically ! ! D27 D(3,2,4,19) -145.6983 calculate D2E/DX2 analytically ! ! D28 D(15,2,4,1) 0.0139 calculate D2E/DX2 analytically ! ! D29 D(15,2,4,5) -103.4838 calculate D2E/DX2 analytically ! ! D30 D(15,2,4,19) 110.7927 calculate D2E/DX2 analytically ! ! D31 D(23,2,4,1) -110.7708 calculate D2E/DX2 analytically ! ! D32 D(23,2,4,5) 145.7315 calculate D2E/DX2 analytically ! ! D33 D(23,2,4,19) 0.008 calculate D2E/DX2 analytically ! ! D34 D(3,2,15,10) 163.2508 calculate D2E/DX2 analytically ! ! D35 D(3,2,15,16) 46.8198 calculate D2E/DX2 analytically ! ! D36 D(3,2,15,17) -75.2952 calculate D2E/DX2 analytically ! ! D37 D(4,2,15,10) -63.2019 calculate D2E/DX2 analytically ! ! D38 D(4,2,15,16) -179.6329 calculate D2E/DX2 analytically ! ! D39 D(4,2,15,17) 58.252 calculate D2E/DX2 analytically ! ! D40 D(23,2,15,10) 51.9991 calculate D2E/DX2 analytically ! ! D41 D(23,2,15,16) -64.4319 calculate D2E/DX2 analytically ! ! D42 D(23,2,15,17) 173.453 calculate D2E/DX2 analytically ! ! D43 D(3,2,23,20) 155.3264 calculate D2E/DX2 analytically ! ! D44 D(4,2,23,20) 2.0819 calculate D2E/DX2 analytically ! ! D45 D(15,2,23,20) -112.0745 calculate D2E/DX2 analytically ! ! D46 D(1,4,19,20) 112.0596 calculate D2E/DX2 analytically ! ! D47 D(2,4,19,20) -2.0946 calculate D2E/DX2 analytically ! ! D48 D(5,4,19,20) -155.3499 calculate D2E/DX2 analytically ! ! D49 D(1,7,8,22) -98.6439 calculate D2E/DX2 analytically ! ! D50 D(9,7,8,22) 145.0959 calculate D2E/DX2 analytically ! ! D51 D(10,7,8,22) 26.5535 calculate D2E/DX2 analytically ! ! D52 D(1,7,10,11) 123.5432 calculate D2E/DX2 analytically ! ! D53 D(1,7,10,12) -120.2553 calculate D2E/DX2 analytically ! ! D54 D(1,7,10,15) 0.0058 calculate D2E/DX2 analytically ! ! D55 D(8,7,10,11) 0.0026 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,12) 116.2042 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,15) -123.5348 calculate D2E/DX2 analytically ! ! D58 D(9,7,10,11) -116.1993 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,12) 0.0023 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,15) 120.2633 calculate D2E/DX2 analytically ! ! D61 D(7,8,22,11) -29.1297 calculate D2E/DX2 analytically ! ! D62 D(7,8,22,20) 69.2821 calculate D2E/DX2 analytically ! ! D63 D(7,10,11,22) -26.5408 calculate D2E/DX2 analytically ! ! D64 D(12,10,11,22) -145.0832 calculate D2E/DX2 analytically ! ! D65 D(15,10,11,22) 98.657 calculate D2E/DX2 analytically ! ! D66 D(7,10,15,2) 67.2253 calculate D2E/DX2 analytically ! ! D67 D(7,10,15,16) 169.5763 calculate D2E/DX2 analytically ! ! D68 D(7,10,15,17) -33.6278 calculate D2E/DX2 analytically ! ! D69 D(11,10,15,2) -56.6904 calculate D2E/DX2 analytically ! ! D70 D(11,10,15,16) 45.6606 calculate D2E/DX2 analytically ! ! D71 D(11,10,15,17) -157.5435 calculate D2E/DX2 analytically ! ! D72 D(12,10,15,2) -171.5787 calculate D2E/DX2 analytically ! ! D73 D(12,10,15,16) -69.2277 calculate D2E/DX2 analytically ! ! D74 D(12,10,15,17) 87.5682 calculate D2E/DX2 analytically ! ! D75 D(10,11,22,8) 29.1224 calculate D2E/DX2 analytically ! ! D76 D(10,11,22,20) -69.3159 calculate D2E/DX2 analytically ! ! D77 D(1,13,17,15) -0.0029 calculate D2E/DX2 analytically ! ! D78 D(1,13,17,18) -170.1775 calculate D2E/DX2 analytically ! ! D79 D(14,13,17,15) 170.175 calculate D2E/DX2 analytically ! ! D80 D(14,13,17,18) 0.0005 calculate D2E/DX2 analytically ! ! D81 D(2,15,17,13) -66.4621 calculate D2E/DX2 analytically ! ! D82 D(2,15,17,18) 103.6088 calculate D2E/DX2 analytically ! ! D83 D(10,15,17,13) 35.2985 calculate D2E/DX2 analytically ! ! D84 D(10,15,17,18) -154.6306 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,13) -169.2725 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) 0.7984 calculate D2E/DX2 analytically ! ! D87 D(4,19,20,21) 119.5248 calculate D2E/DX2 analytically ! ! D88 D(4,19,20,22) -113.8082 calculate D2E/DX2 analytically ! ! D89 D(4,19,20,23) 3.3059 calculate D2E/DX2 analytically ! ! D90 D(19,20,22,8) 26.1492 calculate D2E/DX2 analytically ! ! D91 D(19,20,22,11) 89.6586 calculate D2E/DX2 analytically ! ! D92 D(21,20,22,8) 148.2564 calculate D2E/DX2 analytically ! ! D93 D(21,20,22,11) -148.2342 calculate D2E/DX2 analytically ! ! D94 D(23,20,22,8) -89.6359 calculate D2E/DX2 analytically ! ! D95 D(23,20,22,11) -26.1265 calculate D2E/DX2 analytically ! ! D96 D(19,20,23,2) -3.3012 calculate D2E/DX2 analytically ! ! D97 D(21,20,23,2) -119.5198 calculate D2E/DX2 analytically ! ! D98 D(22,20,23,2) 113.8129 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 -0.280528 -0.247525 0.000000 2 6 0 1.441769 -2.302757 -1.097581 3 1 0 1.181648 -3.018905 -1.853691 4 6 0 1.441790 -0.901912 -1.097553 5 1 0 1.181348 -0.185747 -1.853549 6 1 0 -0.121223 0.826373 -0.092633 7 6 0 0.110443 -0.832078 1.333338 8 1 0 1.101877 -0.442404 1.640222 9 1 0 -0.608191 -0.460311 2.093433 10 6 0 0.110253 -2.373047 1.333068 11 1 0 1.101588 -2.763064 1.639864 12 1 0 -0.608498 -2.744908 2.092999 13 6 0 -1.209819 -0.898918 -0.803738 14 1 0 -1.804511 -0.353600 -1.529658 15 6 0 -0.280733 -2.957123 -0.000535 16 1 0 -0.121652 -4.030990 -0.093690 17 6 0 -1.209981 -2.305221 -0.804021 18 1 0 -1.804773 -2.850146 -1.530141 19 8 0 2.510971 -0.437302 -0.300195 20 6 0 3.174727 -1.602327 0.257987 21 1 0 4.216791 -1.602395 -0.088586 22 1 0 3.031375 -1.602264 1.346154 23 8 0 2.510854 -2.767333 -0.300070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.897407 0.000000 3 H 3.640697 1.073421 0.000000 4 C 2.144580 1.400845 2.262980 0.000000 5 H 2.361470 2.262971 2.833158 1.073430 0.000000 6 H 1.089594 3.639275 4.425490 2.537685 2.412862 7 C 1.507432 3.137625 4.010841 2.772471 3.423570 8 H 2.153915 3.327462 4.341906 2.796802 3.504087 9 H 2.129578 4.216576 5.032863 3.818354 4.342407 10 C 2.539217 2.772351 3.423515 3.137698 4.010742 11 H 3.305652 2.796643 3.503825 3.327623 4.341988 12 H 3.274925 3.818232 4.342356 4.216626 5.032703 13 C 1.390644 3.014635 3.363906 2.667839 2.707101 14 H 2.161858 3.811068 4.015718 3.320517 3.008061 15 C 2.709598 2.144462 2.361475 2.897314 3.640311 16 H 3.787958 2.537493 2.412573 3.639124 4.425021 17 C 2.396757 2.667951 2.707590 3.014519 3.363352 18 H 3.382054 3.320659 3.008633 3.810895 4.015038 19 O 2.814001 2.293238 3.293194 1.412370 2.060118 20 C 3.720327 2.308963 3.230827 2.308926 3.230920 21 H 4.697808 3.034687 3.786052 3.034686 3.786278 22 H 3.823107 2.998229 3.958203 2.998162 3.958184 23 O 3.772438 1.412373 2.060052 2.293180 3.293246 6 7 8 9 10 6 H 0.000000 7 C 2.199437 0.000000 8 H 2.471549 1.108587 0.000000 9 H 2.582940 1.110131 1.769196 0.000000 10 C 3.510341 1.540969 2.192041 2.180109 0.000000 11 H 4.169037 2.192039 2.320660 2.903746 1.108595 12 H 4.215267 2.180110 2.903776 2.284597 1.110126 13 C 2.160403 2.512897 3.394891 2.991309 2.912316 14 H 2.508154 3.477461 4.301525 3.816983 3.992454 15 C 3.787977 2.539301 3.305678 3.275057 1.507485 16 H 4.857363 3.510458 4.169103 4.215445 2.199589 17 C 3.390921 2.912383 3.845660 3.487275 2.512920 18 H 4.291569 3.992513 4.929203 4.502600 3.477487 19 O 2.927183 2.930326 2.398080 3.931813 3.489714 20 C 4.109112 3.337589 2.748218 4.357009 3.337785 21 H 4.971649 4.413315 3.746605 5.417196 4.413463 22 H 4.231697 3.020794 2.270399 3.887020 3.021131 23 O 4.459325 3.489299 3.339947 4.558470 2.930100 11 12 13 14 15 11 H 0.000000 12 H 1.769196 0.000000 13 C 3.845625 3.487170 0.000000 14 H 4.929178 4.502493 1.085353 0.000000 15 C 2.153922 2.129636 2.396778 3.382078 0.000000 16 H 2.471672 2.583144 3.390892 4.291528 1.089576 17 C 3.394929 2.991293 1.406303 2.165373 1.390708 18 H 4.301564 3.816974 2.165392 2.496546 2.161906 19 O 3.340563 4.558893 3.782978 4.487981 3.772652 20 C 2.748600 4.357241 4.565774 5.435789 3.720552 21 H 3.746890 5.417385 5.518552 6.316032 4.697953 22 H 2.271079 3.887427 4.806710 5.763267 3.823516 23 O 2.397789 3.931620 4.193813 5.095132 2.814018 16 17 18 19 20 16 H 0.000000 17 C 2.160396 0.000000 18 H 2.508123 1.085344 0.000000 19 O 4.459590 4.193858 5.095118 0.000000 20 C 4.109525 4.565916 5.435980 1.452385 0.000000 21 H 4.971940 5.518665 6.316185 2.076546 1.098185 22 H 4.232427 4.806922 5.763559 2.082888 1.097569 23 O 2.927372 3.783137 4.488270 2.330031 1.452375 21 22 23 21 H 0.000000 22 H 1.861099 0.000000 23 O 2.076542 2.082878 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094039 -1.354803 0.101288 2 6 0 -0.628258 0.700429 -0.996293 3 1 0 -0.368137 1.416577 -1.752403 4 6 0 -0.628279 -0.700416 -0.996265 5 1 0 -0.367837 -1.416581 -1.752261 6 1 0 0.934734 -2.428701 0.008655 7 6 0 0.703068 -0.770250 1.434626 8 1 0 -0.288366 -1.159924 1.741510 9 1 0 1.421702 -1.142017 2.194721 10 6 0 0.703258 0.770719 1.434356 11 1 0 -0.288077 1.160736 1.741152 12 1 0 1.422009 1.142580 2.194287 13 6 0 2.023330 -0.703410 -0.702450 14 1 0 2.618022 -1.248728 -1.428370 15 6 0 1.094244 1.354795 0.100753 16 1 0 0.935163 2.428662 0.007598 17 6 0 2.023492 0.702893 -0.702733 18 1 0 2.618284 1.247818 -1.428853 19 8 0 -1.697460 -1.165026 -0.198907 20 6 0 -2.361216 -0.000001 0.359275 21 1 0 -3.403280 0.000067 0.012702 22 1 0 -2.217864 -0.000064 1.447442 23 8 0 -1.697343 1.165005 -0.198782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999688 1.0977891 1.0231984 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.067434165418 -2.560206466569 0.191406350093 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.067434165418 -2.560206466569 0.191406350093 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.067434165418 -2.560206466569 0.191406350093 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.067434165418 -2.560206466569 0.191406350093 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.187235495580 1.323619143332 -1.882721148565 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.187235495580 1.323619143332 -1.882721148565 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.187235495580 1.323619143332 -1.882721148565 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.187235495580 1.323619143332 -1.882721148565 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.695678048177 2.676942735402 -3.311561974902 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.695678048177 2.676942735402 -3.311561974902 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -1.187275171985 -1.323594261291 -1.882668236234 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 12 SP 3 bf 34 - 37 -1.187275171985 -1.323594261291 -1.882668236234 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 13 SP 1 bf 38 - 41 -1.187275171985 -1.323594261291 -1.882668236234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -1.187275171985 -1.323594261291 -1.882668236234 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.695111114475 -2.676949975791 -3.311293633791 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.695111114475 -2.676949975791 -3.311293633791 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.766391349831 -4.589579582114 0.016355349226 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.766391349831 -4.589579582114 0.016355349226 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.328606046244 -1.455561388601 2.711050012663 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 1.328606046244 -1.455561388601 2.711050012663 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 1.328606046244 -1.455561388601 2.711050012663 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.328606046244 -1.455561388601 2.711050012663 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.544932690405 -2.191938535258 3.290976727227 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 -0.544932690405 -2.191938535258 3.290976727227 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 2.686627498106 -2.158099199822 4.147421397639 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 2.686627498106 -2.158099199822 4.147421397639 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 1.328965085582 1.456448000667 2.710539786607 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 28 SP 3 bf 72 - 75 1.328965085582 1.456448000667 2.710539786607 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 29 SP 1 bf 76 - 79 1.328965085582 1.456448000667 2.710539786607 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 1.328965085582 1.456448000667 2.710539786607 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.544386572546 2.193473312286 3.290300205272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -0.544386572546 2.193473312286 3.290300205272 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 2.687207631238 2.159163454192 4.146601256497 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 2.687207631238 2.159163454192 4.146601256497 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 3.823539649526 -1.329252086487 -1.327438352500 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 36 SP 3 bf 91 - 94 3.823539649526 -1.329252086487 -1.327438352500 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 37 SP 1 bf 95 - 98 3.823539649526 -1.329252086487 -1.327438352500 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 3.823539649526 -1.329252086487 -1.327438352500 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 4.947344665997 -2.359753758490 -2.699228346884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 4.947344665997 -2.359753758490 -2.699228346884 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 2.067821544104 2.560191683647 0.190395346612 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 2.067821544104 2.560191683647 0.190395346612 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 2.067821544104 2.560191683647 0.190395346612 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 2.067821544104 2.560191683647 0.190395346612 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 1.767202015147 4.589506215900 0.014357908703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 1.767202015147 4.589506215900 0.014357908703 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.823845777286 1.328275443370 -1.327973144996 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 3.823845777286 1.328275443370 -1.327973144996 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 3.823845777286 1.328275443370 -1.327973144996 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.823845777286 1.328275443370 -1.327973144996 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 4.947839760266 2.358034459662 -2.700141084606 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 4.947839760266 2.358034459662 -2.700141084606 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207734445869 -2.201579925877 -0.375879986368 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.207734445869 -2.201579925877 -0.375879986368 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.207734445869 -2.201579925877 -0.375879986368 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207734445869 -2.201579925877 -0.375879986368 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -4.462051511451 -0.000001741628 0.678931125938 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 C20 Shell 58 SP 3 bf 157 - 160 -4.462051511451 -0.000001741628 0.678931125938 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 C20 Shell 59 SP 1 bf 161 - 164 -4.462051511451 -0.000001741628 0.678931125938 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -4.462051511451 -0.000001741628 0.678931125938 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -6.431267084391 0.000126753915 0.024003070886 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -6.431267084391 0.000126753915 0.024003070886 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 -4.191155490850 -0.000120793572 2.735268742782 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 -4.191155490850 -0.000120793572 2.735268742782 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.207513360957 2.201540545257 -0.375643770602 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.207513360957 2.201540545257 -0.375643770602 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.207513360957 2.201540545257 -0.375643770602 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.207513360957 2.201540545257 -0.375643770602 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4882051341 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) = -500.481860408 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= 1.43D-01 1.88D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.93D-02 2.96D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-04 1.91D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 9.25D-07 1.14D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-09 4.21D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 389 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 -10.18817 -10.18052 -10.18032 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73230 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43499 -0.40647 -0.39955 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32447 -0.31752 -0.31366 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00072 0.01776 0.08054 0.10705 0.11390 Alpha virt. eigenvalues -- 0.12098 0.12598 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22879 0.23536 0.24294 0.25296 Alpha virt. eigenvalues -- 0.30958 0.31384 0.32789 0.35850 0.43746 Alpha virt. eigenvalues -- 0.47154 0.47591 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54440 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61899 0.63677 0.64623 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72263 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77856 0.80105 0.80764 0.81616 0.83404 Alpha virt. eigenvalues -- 0.85087 0.85169 0.85699 0.88176 0.88273 Alpha virt. eigenvalues -- 0.88864 0.89388 0.89601 0.91402 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00794 1.01480 1.02672 Alpha virt. eigenvalues -- 1.03804 1.09771 1.09868 1.12960 1.18741 Alpha virt. eigenvalues -- 1.18866 1.22326 1.23682 1.28177 1.29229 Alpha virt. eigenvalues -- 1.37838 1.37971 1.42828 1.44453 1.45090 Alpha virt. eigenvalues -- 1.48263 1.50286 1.51871 1.53105 1.62214 Alpha virt. eigenvalues -- 1.64706 1.66557 1.71392 1.73662 1.77192 Alpha virt. eigenvalues -- 1.77555 1.79563 1.85595 1.86279 1.89942 Alpha virt. eigenvalues -- 1.91560 1.93142 1.96919 1.98776 1.99392 Alpha virt. eigenvalues -- 2.00541 2.02754 2.03237 2.05748 2.10421 Alpha virt. eigenvalues -- 2.12863 2.15875 2.16376 2.21806 2.24018 Alpha virt. eigenvalues -- 2.25828 2.27020 2.30432 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38544 2.40983 2.41149 2.44512 2.45765 Alpha virt. eigenvalues -- 2.48408 2.52539 2.54763 2.59560 2.62921 Alpha virt. eigenvalues -- 2.67333 2.69126 2.69854 2.70412 2.73699 Alpha virt. eigenvalues -- 2.75653 2.83404 2.84921 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11851 3.14237 4.01453 4.14539 4.14961 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41236 4.46802 Alpha virt. eigenvalues -- 4.51206 4.67789 4.94104 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 -0.00002 0.00000 0.00006 -0.00006 0.00021 2 2S -0.00015 0.00000 0.00018 -0.00047 0.00108 3 2PX -0.00005 -0.00003 -0.00003 0.00004 0.00002 4 2PY 0.00000 -0.00001 0.00006 -0.00007 0.00013 5 2PZ 0.00001 0.00001 0.00002 -0.00005 0.00017 6 3S 0.00139 -0.00021 -0.00118 0.00189 -0.00514 7 3PX 0.00021 0.00014 0.00025 -0.00103 0.00110 8 3PY 0.00064 -0.00011 -0.00082 0.00045 -0.00183 9 3PZ -0.00027 -0.00023 -0.00040 -0.00009 0.00005 10 4XX 0.00004 0.00000 0.00005 -0.00003 0.00008 11 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 12 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 13 4XY 0.00002 0.00001 0.00003 -0.00008 0.00014 14 4XZ -0.00002 0.00001 0.00004 0.00010 -0.00015 15 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00007 16 2 C 1S 0.00000 0.00001 -0.00014 0.69973 0.70480 17 2S 0.00002 0.00027 -0.00042 0.03458 0.03604 18 2PX 0.00010 -0.00024 -0.00001 -0.00033 -0.00027 19 2PY -0.00002 0.00015 0.00013 0.00018 -0.00017 20 2PZ -0.00006 0.00018 0.00001 0.00059 0.00072 21 3S 0.00063 -0.00207 0.00097 -0.00788 -0.02204 22 3PX -0.00058 0.00087 -0.00065 -0.00011 0.00052 23 3PY 0.00015 -0.00070 -0.00051 -0.00068 0.00572 24 3PZ 0.00053 -0.00073 0.00075 -0.00111 -0.00434 25 4XX -0.00006 0.00013 0.00006 -0.00634 -0.00609 26 4YY -0.00012 0.00007 -0.00004 -0.00636 -0.00574 27 4ZZ -0.00004 0.00006 -0.00005 -0.00629 -0.00598 28 4XY 0.00000 -0.00009 0.00004 -0.00008 0.00006 29 4XZ 0.00004 -0.00008 -0.00016 -0.00016 -0.00012 30 4YZ 0.00001 0.00008 0.00000 -0.00011 -0.00002 31 3 H 1S 0.00002 0.00013 0.00006 -0.00022 -0.00016 32 2S 0.00007 0.00009 0.00033 0.00145 0.00018 33 4 C 1S 0.00001 0.00000 -0.00014 0.70443 -0.70011 34 2S 0.00023 0.00013 -0.00042 0.03482 -0.03581 35 2PX -0.00026 -0.00002 -0.00001 -0.00033 0.00027 36 2PY -0.00014 -0.00005 -0.00013 -0.00018 -0.00017 37 2PZ 0.00019 0.00002 0.00001 0.00059 -0.00072 38 3S -0.00214 -0.00032 0.00098 -0.00802 0.02198 39 3PX 0.00104 -0.00015 -0.00065 -0.00011 -0.00052 40 3PY 0.00069 0.00016 0.00051 0.00064 0.00572 41 3PZ -0.00089 0.00017 0.00076 -0.00114 0.00434 42 4XX 0.00014 0.00000 0.00006 -0.00638 0.00604 43 4YY 0.00012 -0.00007 -0.00004 -0.00640 0.00569 44 4ZZ 0.00007 -0.00001 -0.00005 -0.00633 0.00594 45 4XY 0.00008 0.00004 -0.00004 0.00008 0.00006 46 4XZ -0.00009 0.00000 -0.00016 -0.00016 0.00012 47 4YZ -0.00007 -0.00004 0.00000 0.00011 -0.00002 48 5 H 1S 0.00010 0.00008 0.00006 -0.00022 0.00016 49 2S 0.00005 0.00010 0.00033 0.00145 -0.00017 50 6 H 1S 0.00002 0.00001 -0.00001 -0.00009 0.00010 51 2S 0.00013 -0.00002 -0.00027 -0.00006 -0.00003 52 7 C 1S 0.00001 -0.00002 -0.00004 -0.00011 0.00015 53 2S 0.00004 -0.00008 -0.00010 -0.00016 0.00035 54 2PX -0.00005 0.00002 0.00009 0.00013 -0.00014 55 2PY 0.00000 -0.00001 -0.00007 -0.00005 -0.00002 56 2PZ -0.00006 -0.00001 0.00002 0.00021 -0.00029 57 3S -0.00037 0.00065 0.00078 -0.00016 -0.00023 58 3PX -0.00001 -0.00012 -0.00010 -0.00062 0.00159 59 3PY -0.00038 0.00009 0.00001 0.00021 -0.00098 60 3PZ 0.00056 -0.00021 -0.00057 -0.00027 0.00039 61 4XX 0.00004 -0.00002 -0.00006 -0.00007 0.00011 62 4YY 0.00002 -0.00001 -0.00005 -0.00011 0.00012 63 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 0.00017 64 4XY 0.00000 -0.00001 0.00003 0.00001 0.00006 65 4XZ 0.00004 0.00000 -0.00003 0.00001 0.00000 66 4YZ 0.00001 -0.00001 0.00002 0.00004 0.00004 67 8 H 1S 0.00011 -0.00003 -0.00008 -0.00003 0.00016 68 2S -0.00046 -0.00012 0.00006 -0.00040 0.00042 69 9 H 1S -0.00004 -0.00001 0.00002 0.00005 -0.00012 70 2S -0.00018 0.00006 0.00018 0.00052 -0.00087 71 10 C 1S -0.00002 0.00000 -0.00004 -0.00011 -0.00015 72 2S -0.00009 0.00000 -0.00010 -0.00016 -0.00035 73 2PX 0.00004 -0.00003 0.00009 0.00013 0.00014 74 2PY 0.00001 0.00000 0.00007 0.00005 -0.00002 75 2PZ 0.00002 -0.00005 0.00002 0.00021 0.00029 76 3S 0.00075 -0.00005 0.00078 -0.00016 0.00023 77 3PX -0.00011 -0.00006 -0.00010 -0.00061 -0.00159 78 3PY -0.00025 0.00030 -0.00001 -0.00020 -0.00098 79 3PZ -0.00043 0.00042 -0.00057 -0.00026 -0.00039 80 4XX -0.00004 0.00003 -0.00006 -0.00007 -0.00012 81 4YY -0.00002 0.00001 -0.00005 -0.00011 -0.00012 82 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 -0.00017 83 4XY 0.00001 0.00000 -0.00003 -0.00001 0.00006 84 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 85 4YZ 0.00001 0.00000 -0.00002 -0.00004 0.00004 86 11 H 1S -0.00007 0.00009 -0.00008 -0.00003 -0.00016 87 2S 0.00009 -0.00047 0.00006 -0.00040 -0.00043 88 12 H 1S 0.00001 -0.00004 0.00002 0.00005 0.00012 89 2S 0.00013 -0.00014 0.00017 0.00052 0.00088 90 13 C 1S 0.00002 0.00000 -0.00002 -0.00010 0.00004 91 2S 0.00013 0.00000 -0.00008 -0.00018 0.00011 92 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 93 2PY 0.00001 0.00002 -0.00005 -0.00002 -0.00001 94 2PZ -0.00002 -0.00001 0.00001 0.00001 0.00003 95 3S -0.00142 0.00014 0.00029 0.00046 0.00133 96 3PX 0.00059 -0.00011 -0.00030 -0.00004 -0.00070 97 3PY -0.00010 0.00022 0.00026 -0.00012 0.00044 98 3PZ -0.00036 0.00011 0.00022 -0.00008 0.00075 99 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 100 4YY 0.00002 0.00000 -0.00003 -0.00007 0.00007 101 4ZZ 0.00004 0.00000 -0.00003 -0.00011 0.00005 102 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00001 103 4XZ 0.00003 0.00001 -0.00002 0.00002 -0.00001 104 4YZ 0.00001 0.00000 0.00000 -0.00007 0.00007 105 14 H 1S 0.00001 0.00002 0.00003 0.00002 0.00003 106 2S -0.00011 0.00007 0.00014 -0.00020 0.00037 107 15 C 1S 0.00001 -0.00002 0.00006 -0.00006 -0.00021 108 2S 0.00007 -0.00014 0.00018 -0.00046 -0.00109 109 2PX 0.00000 -0.00005 -0.00003 0.00004 -0.00002 110 2PY 0.00001 0.00001 -0.00006 0.00007 0.00013 111 2PZ 0.00000 0.00002 0.00002 -0.00005 -0.00017 112 3S -0.00078 0.00117 -0.00117 0.00186 0.00515 113 3PX 0.00004 0.00025 0.00025 -0.00102 -0.00111 114 3PY 0.00037 -0.00053 0.00082 -0.00044 -0.00184 115 3PZ -0.00009 -0.00034 -0.00040 -0.00009 -0.00005 116 4XX -0.00002 0.00004 0.00005 -0.00003 -0.00008 117 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 118 4ZZ 0.00000 0.00001 0.00006 -0.00012 -0.00021 119 4XY 0.00000 -0.00002 -0.00003 0.00008 0.00014 120 4XZ 0.00002 -0.00001 0.00004 0.00010 0.00015 121 4YZ 0.00001 0.00002 0.00002 0.00003 0.00007 122 16 H 1S 0.00000 0.00002 -0.00001 -0.00009 -0.00010 123 2S -0.00007 0.00011 -0.00027 -0.00006 0.00003 124 17 C 1S -0.00001 0.00002 -0.00002 -0.00010 -0.00004 125 2S -0.00006 0.00012 -0.00008 -0.00017 -0.00011 126 2PX 0.00000 0.00001 0.00001 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0.00167 0.00071 -0.00466 147 3PX 0.00041 -0.00001 -0.00058 0.00050 -0.00092 148 3PY 0.00034 0.00016 -0.00011 -0.00052 -0.00057 149 3PZ -0.00014 -0.00002 0.00044 -0.00018 0.00017 150 4XX -0.00802 -0.00177 -0.00017 -0.00020 0.00037 151 4YY -0.00809 -0.00185 -0.00050 -0.00007 0.00044 152 4ZZ -0.00802 -0.00177 -0.00007 -0.00015 0.00042 153 4XY 0.00002 -0.00001 0.00018 -0.00006 0.00013 154 4XZ 0.00004 0.00003 0.00018 0.00029 -0.00034 155 4YZ -0.00001 0.00000 -0.00016 0.00007 -0.00012 156 20 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 157 2S 0.00014 0.00022 0.04855 -0.00060 0.00000 158 2PX 0.00009 0.00014 0.00076 0.00005 0.00000 159 2PY -0.00033 0.00021 0.00000 0.00000 -0.00013 160 2PZ -0.00009 -0.00015 -0.00052 -0.00005 0.00000 161 3S -0.00149 -0.00235 -0.01409 0.00255 0.00001 162 3PX -0.00027 -0.00042 -0.00091 0.00117 0.00000 163 3PY 0.00088 -0.00056 0.00000 0.00000 -0.00010 164 3PZ 0.00025 0.00039 0.00027 -0.00089 0.00000 165 4XX 0.00007 0.00011 -0.00870 0.00008 0.00000 166 4YY 0.00023 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3PX 0.30463 8 3PY 0.25718 9 3PZ 0.25873 10 4XX -0.01401 11 4YY 0.01101 12 4ZZ -0.00501 13 4XY 0.00445 14 4XZ 0.00748 15 4YZ 0.00652 16 2 C 1S 1.99238 17 2S 0.70395 18 2PX 0.58744 19 2PY 0.75199 20 2PZ 0.65507 21 3S 0.50407 22 3PX 0.23751 23 3PY 0.17144 24 3PZ 0.27954 25 4XX -0.00693 26 4YY 0.00815 27 4ZZ -0.00343 28 4XY 0.01082 29 4XZ 0.01094 30 4YZ 0.01430 31 3 H 1S 0.53223 32 2S 0.29825 33 4 C 1S 1.99238 34 2S 0.70396 35 2PX 0.58743 36 2PY 0.75199 37 2PZ 0.65506 38 3S 0.50407 39 3PX 0.23745 40 3PY 0.17143 41 3PZ 0.27960 42 4XX -0.00693 43 4YY 0.00815 44 4ZZ -0.00343 45 4XY 0.01082 46 4XZ 0.01094 47 4YZ 0.01430 48 5 H 1S 0.53223 49 2S 0.29825 50 6 H 1S 0.53364 51 2S 0.33922 52 7 C 1S 1.99221 53 2S 0.68102 54 2PX 0.71909 55 2PY 0.68985 56 2PZ 0.69611 57 3S 0.58733 58 3PX 0.33865 59 3PY 0.26388 60 3PZ 0.28330 61 4XX 0.00486 62 4YY -0.00227 63 4ZZ -0.00063 64 4XY 0.00702 65 4XZ 0.00957 66 4YZ 0.00772 67 8 H 1S 0.52756 68 2S 0.32789 69 9 H 1S 0.52593 70 2S 0.33047 71 10 C 1S 1.99221 72 2S 0.68102 73 2PX 0.71910 74 2PY 0.68985 75 2PZ 0.69609 76 3S 0.58733 77 3PX 0.33866 78 3PY 0.26390 79 3PZ 0.28328 80 4XX 0.00486 81 4YY -0.00227 82 4ZZ -0.00064 83 4XY 0.00702 84 4XZ 0.00957 85 4YZ 0.00772 86 11 H 1S 0.52755 87 2S 0.32789 88 12 H 1S 0.52593 89 2S 0.33048 90 13 C 1S 1.99197 91 2S 0.70231 92 2PX 0.66077 93 2PY 0.74644 94 2PZ 0.67728 95 3S 0.50062 96 3PX 0.30131 97 3PY 0.20194 98 3PZ 0.31648 99 4XX -0.00998 100 4YY 0.00140 101 4ZZ -0.00733 102 4XY 0.00900 103 4XZ 0.00562 104 4YZ 0.00981 105 14 H 1S 0.53332 106 2S 0.35120 107 15 C 1S 1.99281 108 2S 0.70141 109 2PX 0.62540 110 2PY 0.72167 111 2PZ 0.68155 112 3S 0.60324 113 3PX 0.30465 114 3PY 0.25719 115 3PZ 0.25873 116 4XX -0.01401 117 4YY 0.01101 118 4ZZ -0.00501 119 4XY 0.00445 120 4XZ 0.00748 121 4YZ 0.00652 122 16 H 1S 0.53365 123 2S 0.33921 124 17 C 1S 1.99197 125 2S 0.70230 126 2PX 0.66077 127 2PY 0.74643 128 2PZ 0.67727 129 3S 0.50063 130 3PX 0.30133 131 3PY 0.20193 132 3PZ 0.31650 133 4XX -0.00998 134 4YY 0.00140 135 4ZZ -0.00732 136 4XY 0.00900 137 4XZ 0.00562 138 4YZ 0.00981 139 18 H 1S 0.53332 140 2S 0.35120 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93243 144 2PY 0.94934 145 2PZ 1.01544 146 3S 1.02323 147 3PX 0.52034 148 3PY 0.56558 149 3PZ 0.58454 150 4XX 0.00086 151 4YY -0.00162 152 4ZZ -0.00654 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 C 1S 1.99201 157 2S 0.71310 158 2PX 0.70875 159 2PY 0.51736 160 2PZ 0.73265 161 3S 0.47412 162 3PX 0.23619 163 3PY 0.10668 164 3PZ 0.25026 165 4XX 0.01194 166 4YY 0.00118 167 4ZZ 0.01379 168 4XY 0.01802 169 4XZ 0.00776 170 4YZ 0.01628 171 21 H 1S 0.53862 172 2S 0.30638 173 22 H 1S 0.53904 174 2S 0.31147 175 23 O 1S 1.99238 176 2S 0.89918 177 2PX 0.93244 178 2PY 0.94934 179 2PZ 1.01544 180 3S 1.02322 181 3PX 0.52036 182 3PY 0.56558 183 3PZ 0.58453 184 4XX 0.00086 185 4YY -0.00162 186 4ZZ -0.00653 187 4XY 0.00754 188 4XZ 0.00382 189 4YZ 0.00628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029758 -0.011954 0.001796 0.159118 -0.031324 0.363140 2 C -0.011954 4.956446 0.382457 0.452967 -0.039910 0.001869 3 H 0.001796 0.382457 0.551248 -0.039908 -0.001043 -0.000049 4 C 0.159118 0.452967 -0.039908 4.956455 0.382445 -0.014271 5 H -0.031324 -0.039910 -0.001043 0.382445 0.551238 -0.001369 6 H 0.363140 0.001869 -0.000049 -0.014271 -0.001369 0.610299 7 C 0.375298 -0.018629 0.000292 -0.009645 0.001367 -0.050004 8 H -0.034007 0.001400 -0.000069 -0.012450 0.000686 -0.000702 9 H -0.038347 0.000377 0.000006 0.002674 -0.000098 -0.000812 10 C -0.035367 -0.009660 0.001367 -0.018638 0.000292 0.005445 11 H 0.001753 -0.012450 0.000687 0.001400 -0.000069 -0.000175 12 H 0.002048 0.002674 -0.000098 0.000377 0.000006 -0.000125 13 C 0.511371 -0.032991 0.002519 -0.034449 -0.006346 -0.041434 14 H -0.053713 -0.000001 0.000003 0.001182 0.000554 -0.007467 15 C -0.023862 0.159143 -0.031328 -0.011952 0.001796 0.000206 16 H 0.000206 -0.014276 -0.001370 0.001870 -0.000049 -0.000004 17 C -0.044492 -0.034447 -0.006347 -0.033004 0.002521 0.007153 18 H 0.006255 0.001182 0.000552 -0.000002 0.000003 -0.000136 19 O -0.021077 -0.032240 0.002414 0.209172 -0.037949 0.001400 20 C 0.000313 -0.052131 0.005572 -0.052117 0.005572 -0.000094 21 H -0.000132 0.003053 0.000111 0.003056 0.000110 0.000001 22 H 0.000910 0.005200 -0.000368 0.005196 -0.000368 0.000011 23 O -0.000633 0.209167 -0.037958 -0.032245 0.002416 -0.000023 7 8 9 10 11 12 1 C 0.375298 -0.034007 -0.038347 -0.035367 0.001753 0.002048 2 C -0.018629 0.001400 0.000377 -0.009660 -0.012450 0.002674 3 H 0.000292 -0.000069 0.000006 0.001367 0.000687 -0.000098 4 C -0.009645 -0.012450 0.002674 -0.018638 0.001400 0.000377 5 H 0.001367 0.000686 -0.000098 0.000292 -0.000069 0.000006 6 H -0.050004 -0.000702 -0.000812 0.005445 -0.000175 -0.000125 7 C 5.061485 0.352020 0.372528 0.339174 -0.030483 -0.032918 8 H 0.352020 0.608745 -0.040779 -0.030489 -0.014028 0.004663 9 H 0.372528 -0.040779 0.604314 -0.032920 0.004662 -0.013176 10 C 0.339174 -0.030489 -0.032920 5.061520 0.352022 0.372517 11 H -0.030483 -0.014028 0.004662 0.352022 0.608710 -0.040773 12 H -0.032918 0.004663 -0.013176 0.372517 -0.040773 0.604317 13 C -0.021558 0.003918 -0.006112 -0.030722 0.000943 0.002114 14 H 0.005456 -0.000192 -0.000043 -0.000188 0.000016 0.000006 15 C -0.035363 0.001752 0.002049 0.375281 -0.034008 -0.038343 16 H 0.005443 -0.000175 -0.000125 -0.049989 -0.000701 -0.000811 17 C -0.030721 0.000943 0.002113 -0.021555 0.003918 -0.006111 18 H -0.000188 0.000016 0.000006 0.005455 -0.000192 -0.000043 19 O -0.007157 0.016348 0.000097 0.001086 -0.000046 -0.000035 20 C -0.000422 -0.000779 -0.000022 -0.000421 -0.000779 -0.000022 21 H 0.000098 0.000316 -0.000002 0.000098 0.000316 -0.000002 22 H 0.000553 -0.001635 0.000047 0.000554 -0.001633 0.000047 23 O 0.001088 -0.000047 -0.000035 -0.007165 0.016354 0.000097 13 14 15 16 17 18 1 C 0.511371 -0.053713 -0.023862 0.000206 -0.044492 0.006255 2 C -0.032991 -0.000001 0.159143 -0.014276 -0.034447 0.001182 3 H 0.002519 0.000003 -0.031328 -0.001370 -0.006347 0.000552 4 C -0.034449 0.001182 -0.011952 0.001870 -0.033004 -0.000002 5 H -0.006346 0.000554 0.001796 -0.000049 0.002521 0.000003 6 H -0.041434 -0.007467 0.000206 -0.000004 0.007153 -0.000136 7 C -0.021558 0.005456 -0.035363 0.005443 -0.030721 -0.000188 8 H 0.003918 -0.000192 0.001752 -0.000175 0.000943 0.000016 9 H -0.006112 -0.000043 0.002049 -0.000125 0.002113 0.000006 10 C -0.030722 -0.000188 0.375281 -0.049989 -0.021555 0.005455 11 H 0.000943 0.000016 -0.034008 -0.000701 0.003918 -0.000192 12 H 0.002114 0.000006 -0.038343 -0.000811 -0.006111 -0.000043 13 C 4.926666 0.368703 -0.044488 0.007153 0.551175 -0.050674 14 H 0.368703 0.622248 0.006256 -0.000136 -0.050678 -0.007451 15 C -0.044488 0.006256 5.029785 0.363137 0.511340 -0.053711 16 H 0.007153 -0.000136 0.363137 0.610290 -0.041435 -0.007466 17 C 0.551175 -0.050678 0.511340 -0.041435 4.926728 0.368702 18 H -0.050674 -0.007451 -0.053711 -0.007466 0.368702 0.622242 19 O 0.001072 -0.000032 -0.000630 -0.000023 0.000993 0.000002 20 C -0.000148 0.000000 0.000315 -0.000093 -0.000148 0.000000 21 H 0.000013 0.000000 -0.000132 0.000001 0.000013 0.000000 22 H -0.000070 0.000000 0.000909 0.000011 -0.000070 0.000000 23 O 0.000993 0.000002 -0.021070 0.001398 0.001072 -0.000032 19 20 21 22 23 1 C -0.021077 0.000313 -0.000132 0.000910 -0.000633 2 C -0.032240 -0.052131 0.003053 0.005200 0.209167 3 H 0.002414 0.005572 0.000111 -0.000368 -0.037958 4 C 0.209172 -0.052117 0.003056 0.005196 -0.032245 5 H -0.037949 0.005572 0.000110 -0.000368 0.002416 6 H 0.001400 -0.000094 0.000001 0.000011 -0.000023 7 C -0.007157 -0.000422 0.000098 0.000553 0.001088 8 H 0.016348 -0.000779 0.000316 -0.001635 -0.000047 9 H 0.000097 -0.000022 -0.000002 0.000047 -0.000035 10 C 0.001086 -0.000421 0.000098 0.000554 -0.007165 11 H -0.000046 -0.000779 0.000316 -0.001633 0.016354 12 H -0.000035 -0.000022 -0.000002 0.000047 0.000097 13 C 0.001072 -0.000148 0.000013 -0.000070 0.000993 14 H -0.000032 0.000000 0.000000 0.000000 0.000002 15 C -0.000630 0.000315 -0.000132 0.000909 -0.021070 16 H -0.000023 -0.000093 0.000001 0.000011 0.001398 17 C 0.000993 -0.000148 0.000013 -0.000070 0.001072 18 H 0.000002 0.000000 0.000000 0.000000 -0.000032 19 O 8.238477 0.246435 -0.037513 -0.047750 -0.040240 20 C 0.246435 4.680560 0.364840 0.357210 0.246442 21 H -0.037513 0.364840 0.610316 -0.062045 -0.037512 22 H -0.047750 0.357210 -0.062045 0.641556 -0.047751 23 O -0.040240 0.246442 -0.037512 -0.047751 8.238492 Mulliken charges: 1 1 C -0.157060 2 C 0.082757 3 H 0.169514 4 C 0.082767 5 H 0.169520 6 H 0.127141 7 C -0.277715 8 H 0.144542 9 H 0.143597 10 C -0.277699 11 H 0.144556 12 H 0.143590 13 C -0.107647 14 H 0.115478 15 C -0.157083 16 H 0.127145 17 C -0.107664 18 H 0.115477 19 O -0.492802 20 C 0.199916 21 H 0.154998 22 H 0.149484 23 O -0.492812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029918 2 C 0.252271 4 C 0.252286 7 C 0.010424 10 C 0.010448 13 C 0.007831 15 C -0.029938 17 C 0.007813 19 O -0.492802 20 C 0.504398 23 O -0.492812 APT charges: 1 1 C -0.593035 2 C -0.365289 3 H 0.518022 4 C -0.365167 5 H 0.517952 6 H 0.460257 7 C -0.861194 8 H 0.334923 9 H 0.546165 10 C -0.861244 11 H 0.334936 12 H 0.546165 13 C -0.484329 14 H 0.584579 15 C -0.593070 16 H 0.460289 17 C -0.484295 18 H 0.584597 19 O -0.345486 20 C -0.539812 21 H 0.630695 22 H 0.319832 23 O -0.345493 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.132777 2 C 0.152734 4 C 0.152785 7 C 0.019894 10 C 0.019857 13 C 0.100251 15 C -0.132781 17 C 0.100302 19 O -0.345486 20 C 0.410715 23 O -0.345493 Electronic spatial extent (au): = 1390.8572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3097 Y= 0.0000 Z= -0.2092 Tot= 0.3737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8584 YY= -66.1588 ZZ= -61.7280 XY= -0.0005 XZ= -2.6019 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5771 ZZ= 2.8537 XY= -0.0005 XZ= -2.6019 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8747 YYY= -0.0002 ZZZ= -2.9507 XYY= 5.2708 XXY= 0.0007 XXZ= 1.4988 XZZ= -3.9421 YZZ= 0.0002 YYZ= -5.0906 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5663 YYYY= -454.7158 ZZZZ= -407.1803 XXXY= -0.0038 XXXZ= -19.5361 YYYX= -0.0009 YYYZ= -0.0041 ZZZX= 0.3765 ZZZY= -0.0021 XXYY= -253.5437 XXZZ= -216.4380 YYZZ= -137.9540 XXYZ= 0.0001 YYXZ= -3.5033 ZZXY= -0.0009 N-N= 6.604882051341D+02 E-N=-2.486030235037D+03 KE= 4.958093617469D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170436 29.026861 2 O -19.170428 29.026938 3 O -10.293254 15.889667 4 O -10.241241 15.882509 5 O -10.240713 15.893945 6 O -10.188201 15.891351 7 O -10.188175 15.885137 8 O -10.180518 15.882657 9 O -10.180321 15.889292 10 O -10.166789 15.876188 11 O -10.166276 15.886106 12 O -1.088071 2.283554 13 O -0.999380 2.767644 14 O -0.835079 1.394706 15 O -0.760563 1.677516 16 O -0.734139 1.497506 17 O -0.732305 1.513659 18 O -0.641317 1.900749 19 O -0.612377 1.610792 20 O -0.599428 1.542445 21 O -0.587122 1.401554 22 O -0.527545 1.247147 23 O -0.511454 1.103897 24 O -0.493561 1.049497 25 O -0.470949 1.359532 26 O -0.443147 1.027641 27 O -0.442924 1.608478 28 O -0.434994 1.690324 29 O -0.406474 1.392583 30 O -0.399553 1.219044 31 O -0.388388 1.811788 32 O -0.385884 1.223310 33 O -0.372180 1.422938 34 O -0.355799 1.385162 35 O -0.347153 2.473738 36 O -0.324465 1.482230 37 O -0.317521 1.405659 38 O -0.313664 1.774157 39 O -0.279438 1.502658 40 O -0.202588 1.352093 41 O -0.183879 1.752030 42 V 0.000722 1.510764 43 V 0.017759 1.637700 44 V 0.080535 0.954831 45 V 0.107049 1.041282 46 V 0.113900 1.991183 47 V 0.120982 0.961756 48 V 0.125978 1.514290 49 V 0.132777 1.334315 50 V 0.144511 1.273913 51 V 0.146383 1.253998 52 V 0.164474 1.925541 53 V 0.168396 1.646652 54 V 0.175842 1.299207 55 V 0.191579 1.262951 56 V 0.192289 1.997469 57 V 0.203076 1.233052 58 V 0.228794 1.228701 59 V 0.235363 1.167269 60 V 0.242936 1.427266 61 V 0.252959 1.464663 62 V 0.309580 1.689274 63 V 0.313843 1.508047 64 V 0.327894 1.919403 65 V 0.358498 2.545104 66 V 0.437461 1.981345 67 V 0.471544 1.808846 68 V 0.475905 1.813658 69 V 0.493249 1.677189 70 V 0.513319 2.067649 71 V 0.522673 1.954604 72 V 0.542356 2.475844 73 V 0.544403 1.920645 74 V 0.552832 1.951969 75 V 0.561834 2.277084 76 V 0.574675 2.142244 77 V 0.605493 2.269819 78 V 0.618990 1.980406 79 V 0.636767 1.989900 80 V 0.646228 2.490714 81 V 0.677817 2.473560 82 V 0.688274 2.500551 83 V 0.708618 2.479229 84 V 0.722627 2.480969 85 V 0.745061 2.569219 86 V 0.771359 2.527200 87 V 0.778561 2.228144 88 V 0.801054 2.668533 89 V 0.807638 2.458889 90 V 0.816161 2.574910 91 V 0.834037 2.514399 92 V 0.850867 2.703741 93 V 0.851688 2.261214 94 V 0.856989 2.778610 95 V 0.881757 2.806035 96 V 0.882727 2.627024 97 V 0.888645 2.727739 98 V 0.893883 2.460841 99 V 0.896009 2.577790 100 V 0.914024 2.683185 101 V 0.924711 2.584084 102 V 0.941924 2.582541 103 V 0.952605 2.695523 104 V 1.007942 2.239745 105 V 1.014795 2.432173 106 V 1.026722 2.835691 107 V 1.038038 2.336558 108 V 1.097705 3.176169 109 V 1.098678 2.941595 110 V 1.129602 2.461208 111 V 1.187414 2.701491 112 V 1.188659 3.037357 113 V 1.223257 2.411614 114 V 1.236823 2.496560 115 V 1.281770 2.619693 116 V 1.292292 2.575566 117 V 1.378381 2.658513 118 V 1.379708 2.833142 119 V 1.428277 2.612210 120 V 1.444530 2.590151 121 V 1.450905 2.633038 122 V 1.482634 2.611973 123 V 1.502855 2.854317 124 V 1.518715 2.814989 125 V 1.531052 2.760514 126 V 1.622144 2.793537 127 V 1.647056 2.764992 128 V 1.665573 2.877717 129 V 1.713918 2.911291 130 V 1.736617 2.905619 131 V 1.771920 2.929350 132 V 1.775551 3.074828 133 V 1.795634 3.099272 134 V 1.855948 3.224096 135 V 1.862785 3.107685 136 V 1.899416 3.317348 137 V 1.915597 3.229669 138 V 1.931423 3.860368 139 V 1.969195 3.391304 140 V 1.987759 3.402467 141 V 1.993920 3.617171 142 V 2.005409 3.415430 143 V 2.027541 3.666313 144 V 2.032369 3.533112 145 V 2.057482 3.452303 146 V 2.104213 3.470952 147 V 2.128632 3.541002 148 V 2.158748 3.709431 149 V 2.163755 3.695663 150 V 2.218060 3.479252 151 V 2.240184 3.498141 152 V 2.258285 3.596353 153 V 2.270204 3.522832 154 V 2.304325 3.965549 155 V 2.314274 3.629673 156 V 2.320755 3.612416 157 V 2.385437 3.744510 158 V 2.409827 3.825978 159 V 2.411487 3.714469 160 V 2.445124 3.898561 161 V 2.457651 3.856290 162 V 2.484076 3.900986 163 V 2.525386 3.951387 164 V 2.547626 4.030135 165 V 2.595599 4.300095 166 V 2.629214 4.423005 167 V 2.673327 4.227691 168 V 2.691264 4.250755 169 V 2.698544 4.367667 170 V 2.704119 4.335538 171 V 2.736992 4.261300 172 V 2.756530 4.301594 173 V 2.834041 4.415818 174 V 2.849210 4.641435 175 V 2.859958 4.635476 176 V 2.945388 4.770581 177 V 3.118510 4.888275 178 V 3.142369 4.867324 179 V 4.014533 10.856160 180 V 4.145387 10.684680 181 V 4.149609 10.153373 182 V 4.251763 10.325465 183 V 4.276319 10.303058 184 V 4.373829 10.564943 185 V 4.412358 10.414628 186 V 4.468020 10.422320 187 V 4.512057 10.458623 188 V 4.677894 10.784230 189 V 4.941038 11.865140 Total kinetic energy from orbitals= 4.958093617469D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.526 0.003 175.147 -1.193 -0.010 128.427 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 0.019804713 -0.001058005 -0.007027904 2 6 0.001336555 -0.021238744 0.022376946 3 1 0.003590494 0.005363612 -0.009566151 4 6 0.001341194 0.021254398 0.022366972 5 1 0.003602717 -0.005365577 -0.009558598 6 1 -0.004456632 0.000248050 0.000201878 7 6 0.000885847 0.008964710 0.012526323 8 1 -0.008480553 -0.000232132 -0.003089706 9 1 0.004648184 -0.001715060 -0.004545444 10 6 0.000894701 -0.009004154 0.012518895 11 1 -0.008483201 0.000240450 -0.003088450 12 1 0.004645031 0.001714081 -0.004546451 13 6 -0.018787847 -0.018677125 0.000426269 14 1 0.000358807 0.000824249 -0.002242176 15 6 0.019775640 0.001115889 -0.007041739 16 1 -0.004454031 -0.000258386 0.000220245 17 6 -0.018737016 0.018658586 0.000456758 18 1 0.000355780 -0.000823437 -0.002246500 19 8 0.007536309 -0.017451604 -0.001521706 20 6 -0.021051044 -0.000000237 -0.021574312 21 1 0.000670618 0.000001207 0.008317469 22 1 0.007455445 -0.000001464 -0.001844451 23 8 0.007548289 0.017440693 -0.001518168 ------------------------------------------------------------------- Cartesian Forces: Max 0.022376946 RMS 0.010076436 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015327388 RMS 0.003644288 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 0.01493 0.01590 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03726 Eigenvalues --- 0.04193 0.04291 0.04730 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12732 0.15491 0.16232 Eigenvalues --- 0.16924 0.18885 0.23093 0.23914 0.25538 Eigenvalues --- 0.26082 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32083 0.33255 0.33974 0.35162 Eigenvalues --- 0.35182 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40715 0.40998 0.43345 Eigenvectors required to have negative eigenvalues: R7 R1 D27 D32 D43 1 0.55207 0.55205 -0.18646 0.18641 0.13883 D48 R6 D25 D29 D84 1 -0.13880 -0.13839 -0.11768 0.11768 -0.11476 RFO step: Lambda0=4.431817625D-03 Lambda=-1.42226045D-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)= 0.03190651 RMS(Int)= 0.00050417 Iteration 2 RMS(Cart)= 0.00052602 RMS(Int)= 0.00021430 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05267 0.00079 0.00000 0.17507 0.17524 4.22791 R2 2.05903 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R3 2.84863 0.00304 0.00000 0.00834 0.00847 2.85710 R4 2.62794 0.01533 0.00000 -0.00356 -0.00381 2.62413 R5 2.02847 0.00229 0.00000 0.00379 0.00379 2.03226 R6 2.64721 0.00407 0.00000 -0.01755 -0.01700 2.63021 R7 4.05245 0.00079 0.00000 0.17512 0.17529 4.22773 R8 2.66900 -0.00856 0.00000 -0.02609 -0.02629 2.64271 R9 2.02849 0.00228 0.00000 0.00377 0.00377 2.03226 R10 2.66899 -0.00857 0.00000 -0.02611 -0.02630 2.64269 R11 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R12 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R13 2.91201 0.00339 0.00000 0.02076 0.02069 2.93270 R14 4.29043 0.00202 0.00000 0.05767 0.05774 4.34817 R15 2.09494 -0.00748 0.00000 -0.01618 -0.01603 2.07891 R16 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R17 2.84873 0.00302 0.00000 0.00828 0.00841 2.85714 R18 4.29172 0.00203 0.00000 0.05763 0.05770 4.34941 R19 2.05102 0.00172 0.00000 0.00359 0.00359 2.05460 R20 2.65753 -0.01364 0.00000 -0.00164 -0.00216 2.65537 R21 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R22 2.62806 0.01529 0.00000 -0.00363 -0.00388 2.62418 R23 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R24 2.74461 -0.01322 0.00000 -0.03750 -0.03755 2.70706 R25 2.07527 -0.00199 0.00000 0.00038 0.00038 2.07565 R26 2.07410 -0.00234 0.00000 -0.00114 -0.00142 2.07269 R27 2.74459 -0.01322 0.00000 -0.03749 -0.03754 2.70705 A1 1.71107 0.00004 0.00000 0.00497 0.00547 1.71654 A2 1.69719 -0.00309 0.00000 -0.03399 -0.03406 1.66313 A3 1.66891 0.00669 0.00000 0.03132 0.03109 1.70000 A4 2.00366 0.00024 0.00000 0.01007 0.01001 2.01367 A5 2.10625 -0.00133 0.00000 -0.01231 -0.01273 2.09352 A6 2.09773 -0.00053 0.00000 0.00058 0.00108 2.09881 A7 2.30122 -0.00510 0.00000 -0.03763 -0.03742 2.26380 A8 1.53291 0.00303 0.00000 0.00497 0.00431 1.53722 A9 1.94091 0.00390 0.00000 0.03389 0.03379 1.97470 A10 1.88089 -0.00063 0.00000 -0.00867 -0.00862 1.87227 A11 1.90595 -0.00242 0.00000 -0.00154 -0.00169 1.90425 A12 1.79135 0.00538 0.00000 0.01994 0.01979 1.81114 A13 1.88087 -0.00063 0.00000 -0.00868 -0.00863 1.87225 A14 1.53279 0.00303 0.00000 0.00502 0.00435 1.53714 A15 1.79123 0.00538 0.00000 0.01994 0.01979 1.81102 A16 2.30118 -0.00510 0.00000 -0.03760 -0.03740 2.26379 A17 1.90602 -0.00243 0.00000 -0.00156 -0.00171 1.90431 A18 1.94100 0.00391 0.00000 0.03387 0.03378 1.97477 A19 1.91825 -0.00016 0.00000 0.00336 0.00375 1.92200 A20 1.88374 0.00038 0.00000 -0.00508 -0.00512 1.87861 A21 1.96882 -0.00115 0.00000 -0.00091 -0.00127 1.96755 A22 1.84593 -0.00035 0.00000 -0.00170 -0.00183 1.84411 A23 1.93014 0.00093 0.00000 0.00724 0.00706 1.93720 A24 1.91232 0.00039 0.00000 -0.00333 -0.00305 1.90928 A25 2.14673 -0.00067 0.00000 0.00471 0.00485 2.15157 A26 1.93013 0.00093 0.00000 0.00725 0.00706 1.93720 A27 1.91233 0.00039 0.00000 -0.00333 -0.00304 1.90929 A28 1.96886 -0.00115 0.00000 -0.00095 -0.00131 1.96755 A29 1.84593 -0.00035 0.00000 -0.00169 -0.00181 1.84412 A30 1.91818 -0.00015 0.00000 0.00340 0.00378 1.92197 A31 1.88376 0.00038 0.00000 -0.00509 -0.00513 1.87862 A32 2.14627 -0.00066 0.00000 0.00472 0.00486 2.15114 A33 2.11456 -0.00009 0.00000 -0.00849 -0.00858 2.10598 A34 2.05851 -0.00023 0.00000 0.00587 0.00564 2.06415 A35 2.09698 -0.00004 0.00000 -0.00220 -0.00235 2.09463 A36 1.69714 -0.00309 0.00000 -0.03399 -0.03405 1.66309 A37 1.71099 0.00004 0.00000 0.00500 0.00550 1.71648 A38 1.66906 0.00669 0.00000 0.03129 0.03106 1.70012 A39 2.00384 0.00023 0.00000 0.00997 0.00992 2.01376 A40 2.09762 -0.00051 0.00000 0.00064 0.00114 2.09876 A41 2.10616 -0.00134 0.00000 -0.01228 -0.01270 2.09347 A42 2.05846 -0.00021 0.00000 0.00591 0.00567 2.06413 A43 2.09702 -0.00005 0.00000 -0.00223 -0.00238 2.09464 A44 2.11456 -0.00009 0.00000 -0.00849 -0.00858 2.10598 A45 1.87450 0.00011 0.00000 -0.00453 -0.00452 1.86998 A46 1.88853 0.00114 0.00000 0.01769 0.01732 1.90586 A47 1.89789 -0.00031 0.00000 0.00781 0.00757 1.90546 A48 1.86175 0.00453 0.00000 0.01076 0.01082 1.87257 A49 2.02285 -0.00537 0.00000 -0.05676 -0.05657 1.96629 A50 1.88854 0.00115 0.00000 0.01769 0.01733 1.90587 A51 1.89789 -0.00031 0.00000 0.00782 0.00758 1.90547 A52 1.07268 -0.00008 0.00000 -0.00572 -0.00591 1.06677 A53 1.81259 -0.00011 0.00000 -0.00103 -0.00105 1.81154 A54 1.81231 -0.00011 0.00000 -0.00101 -0.00103 1.81128 A55 1.87455 0.00011 0.00000 -0.00455 -0.00455 1.87001 D1 3.13467 0.00233 0.00000 0.02196 0.02165 -3.12686 D2 -0.81776 -0.00211 0.00000 -0.01880 -0.01893 -0.83668 D3 1.12401 0.00283 0.00000 0.01801 0.01800 1.14201 D4 1.10272 0.00275 0.00000 0.01803 0.01763 1.12036 D5 -2.84971 -0.00168 0.00000 -0.02274 -0.02295 -2.87265 D6 -0.90794 0.00326 0.00000 0.01407 0.01398 -0.89396 D7 -1.01714 0.00249 0.00000 0.01745 0.01720 -0.99994 D8 1.31362 -0.00195 0.00000 -0.02332 -0.02338 1.29024 D9 -3.02780 0.00299 0.00000 0.01349 0.01355 -3.01425 D10 0.98944 -0.00238 0.00000 -0.01610 -0.01585 0.97359 D11 2.99464 -0.00267 0.00000 -0.01915 -0.01887 2.97577 D12 -1.17332 -0.00265 0.00000 -0.02740 -0.02697 -1.20030 D13 -0.79700 -0.00093 0.00000 -0.00700 -0.00702 -0.80402 D14 1.20821 -0.00122 0.00000 -0.01005 -0.01004 1.19816 D15 -2.95976 -0.00120 0.00000 -0.01829 -0.01815 -2.97791 D16 2.74953 0.00349 0.00000 0.00008 0.00010 2.74963 D17 -1.52845 0.00320 0.00000 -0.00296 -0.00293 -1.53138 D18 0.58677 0.00322 0.00000 -0.01121 -0.01103 0.57574 D19 -1.80831 -0.00098 0.00000 0.02044 0.02029 -1.78801 D20 1.16005 -0.00334 0.00000 -0.01121 -0.01151 1.14853 D21 -0.01391 0.00297 0.00000 0.04318 0.04305 0.02915 D22 2.95444 0.00061 0.00000 0.01154 0.01125 2.96569 D23 2.69884 -0.00133 0.00000 0.04110 0.04108 2.73992 D24 -0.61599 -0.00369 0.00000 0.00945 0.00927 -0.60672 D25 1.80682 0.00098 0.00000 -0.02196 -0.02165 1.78516 D26 0.00044 0.00000 0.00000 -0.00009 -0.00009 0.00035 D27 -2.54291 0.00576 0.00000 -0.00385 -0.00379 -2.54670 D28 0.00024 0.00000 0.00000 -0.00002 -0.00002 0.00022 D29 -1.80613 -0.00098 0.00000 0.02186 0.02155 -1.78459 D30 1.93370 0.00478 0.00000 0.01810 0.01785 1.95154 D31 -1.93332 -0.00478 0.00000 -0.01815 -0.01790 -1.95122 D32 2.54349 -0.00577 0.00000 0.00372 0.00366 2.54716 D33 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010 D34 2.84926 0.00168 0.00000 0.02276 0.02296 2.87223 D35 0.81716 0.00211 0.00000 0.01891 0.01903 0.83619 D36 -1.31415 0.00196 0.00000 0.02339 0.02345 -1.29070 D37 -1.10308 -0.00276 0.00000 -0.01805 -0.01765 -1.12074 D38 -3.13519 -0.00233 0.00000 -0.02190 -0.02159 3.12641 D39 1.01669 -0.00249 0.00000 -0.01742 -0.01717 0.99952 D40 0.90755 -0.00326 0.00000 -0.01406 -0.01397 0.89358 D41 -1.12455 -0.00283 0.00000 -0.01791 -0.01791 -1.14246 D42 3.02733 -0.00298 0.00000 -0.01343 -0.01349 3.01384 D43 2.71096 -0.00651 0.00000 -0.00814 -0.00839 2.70257 D44 0.03634 0.00082 0.00000 0.01266 0.01257 0.04891 D45 -1.95607 -0.00009 0.00000 0.01348 0.01345 -1.94262 D46 1.95581 0.00009 0.00000 -0.01344 -0.01341 1.94239 D47 -0.03656 -0.00082 0.00000 -0.01260 -0.01252 -0.04907 D48 -2.71137 0.00651 0.00000 0.00821 0.00847 -2.70290 D49 -1.72166 0.00040 0.00000 -0.02543 -0.02545 -1.74711 D50 2.53240 0.00023 0.00000 -0.02020 -0.02029 2.51211 D51 0.46345 -0.00052 0.00000 -0.01905 -0.01931 0.44414 D52 2.15624 -0.00034 0.00000 0.00919 0.00934 2.16557 D53 -2.09885 0.00001 0.00000 0.00937 0.00942 -2.08943 D54 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D55 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D56 2.02815 0.00035 0.00000 0.00017 0.00007 2.02822 D57 -2.15609 0.00034 0.00000 -0.00922 -0.00937 -2.16546 D58 -2.02806 -0.00034 0.00000 -0.00017 -0.00006 -2.02812 D59 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D60 2.09899 -0.00001 0.00000 -0.00938 -0.00943 2.08957 D61 -0.50841 0.00079 0.00000 0.02371 0.02384 -0.48456 D62 1.20920 0.00071 0.00000 0.02211 0.02220 1.23140 D63 -0.46323 0.00052 0.00000 0.01904 0.01930 -0.44393 D64 -2.53218 -0.00023 0.00000 0.02017 0.02027 -2.51191 D65 1.72189 -0.00041 0.00000 0.02539 0.02541 1.74730 D66 1.17330 0.00265 0.00000 0.02741 0.02698 1.20029 D67 2.95966 0.00120 0.00000 0.01831 0.01816 2.97783 D68 -0.58692 -0.00322 0.00000 0.01124 0.01106 -0.57586 D69 -0.98943 0.00238 0.00000 0.01611 0.01586 -0.97358 D70 0.79693 0.00093 0.00000 0.00701 0.00704 0.80396 D71 -2.74965 -0.00349 0.00000 -0.00006 -0.00007 -2.74972 D72 -2.99461 0.00267 0.00000 0.01913 0.01885 -2.97576 D73 -1.20825 0.00122 0.00000 0.01003 0.01003 -1.19822 D74 1.52835 -0.00320 0.00000 0.00296 0.00293 1.53128 D75 0.50828 -0.00079 0.00000 -0.02370 -0.02384 0.48444 D76 -1.20979 -0.00071 0.00000 -0.02207 -0.02217 -1.23196 D77 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D78 -2.97016 0.00234 0.00000 0.03197 0.03224 -2.93792 D79 2.97011 -0.00234 0.00000 -0.03194 -0.03221 2.93790 D80 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D81 -1.15998 0.00334 0.00000 0.01119 0.01149 -1.14849 D82 1.80831 0.00098 0.00000 -0.02043 -0.02029 1.78803 D83 0.61608 0.00369 0.00000 -0.00948 -0.00930 0.60678 D84 -2.69881 0.00134 0.00000 -0.04109 -0.04107 -2.73989 D85 -2.95436 -0.00061 0.00000 -0.01158 -0.01129 -2.96565 D86 0.01394 -0.00297 0.00000 -0.04319 -0.04307 -0.02913 D87 2.08610 0.00575 0.00000 0.05531 0.05563 2.14173 D88 -1.98633 -0.00038 0.00000 0.00153 0.00163 -1.98470 D89 0.05770 0.00152 0.00000 0.02043 0.02047 0.07817 D90 0.45639 0.00258 0.00000 0.01373 0.01388 0.47027 D91 1.56484 0.00246 0.00000 0.00746 0.00741 1.57225 D92 2.58756 0.00006 0.00000 0.00312 0.00322 2.59078 D93 -2.58717 -0.00006 0.00000 -0.00315 -0.00325 -2.59042 D94 -1.56444 -0.00246 0.00000 -0.00748 -0.00743 -1.57187 D95 -0.45599 -0.00258 0.00000 -0.01375 -0.01390 -0.46989 D96 -0.05762 -0.00152 0.00000 -0.02046 -0.02049 -0.07811 D97 -2.08601 -0.00575 0.00000 -0.05533 -0.05565 -2.14167 D98 1.98641 0.00038 0.00000 -0.00156 -0.00165 1.98476 Item Value Threshold Converged? Maximum Force 0.015327 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.121588 0.001800 NO RMS Displacement 0.031909 0.001200 NO Predicted change in Energy=-4.920585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321546 -0.242102 0.006724 2 6 0 1.502994 -2.298243 -1.104703 3 1 0 1.232740 -2.985256 -1.886697 4 6 0 1.503026 -0.906394 -1.104678 5 1 0 1.232528 -0.219348 -1.886561 6 1 0 -0.185561 0.833741 -0.094661 7 6 0 0.103604 -0.826617 1.334682 8 1 0 1.089344 -0.432654 1.623395 9 1 0 -0.599241 -0.460600 2.101085 10 6 0 0.103421 -2.378534 1.334419 11 1 0 1.089060 -2.772824 1.623036 12 1 0 -0.599549 -2.744653 2.100656 13 6 0 -1.258919 -0.899491 -0.779066 14 1 0 -1.843142 -0.355452 -1.517184 15 6 0 -0.321769 -2.962512 0.006215 16 1 0 -0.185994 -4.038331 -0.095631 17 6 0 -1.259055 -2.304653 -0.779329 18 1 0 -1.843371 -2.848312 -1.517648 19 8 0 2.560410 -0.448633 -0.312177 20 6 0 3.197505 -1.602336 0.249235 21 1 0 4.258831 -1.602392 -0.033680 22 1 0 3.049903 -1.602286 1.336078 23 8 0 2.560303 -2.756016 -0.312088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.965119 0.000000 3 H 3.677736 1.075425 0.000000 4 C 2.237311 1.391849 2.237471 0.000000 5 H 2.449529 2.237467 2.765908 1.075426 0.000000 6 H 1.089132 3.698747 4.450585 2.626696 2.516124 7 C 1.511914 3.174047 4.038806 2.813401 3.466937 8 H 2.154193 3.330772 4.342475 2.799633 3.519345 9 H 2.123960 4.251283 5.062851 3.859428 4.394873 10 C 2.551022 2.813284 3.466852 3.174159 4.038772 11 H 3.317654 2.799487 3.519091 3.330969 4.342591 12 H 3.274844 3.859313 4.394788 4.251375 5.062763 13 C 1.388630 3.112991 3.433020 2.781081 2.810062 14 H 2.156477 3.891170 4.063675 3.416217 3.100760 15 C 2.720410 2.237220 2.449517 2.965060 3.677416 16 H 3.800027 2.626559 2.515888 3.698647 4.450198 17 C 2.398107 2.781156 2.810433 3.112888 3.432557 18 H 3.381123 3.416323 3.101196 3.891011 4.063090 19 O 2.906893 2.273166 3.267457 1.398451 2.072324 20 C 3.780578 2.277894 3.214806 2.277867 3.214874 21 H 4.778271 3.037422 3.808308 3.037418 3.808475 22 H 3.870911 2.972322 3.949806 2.972269 3.949781 23 O 3.837506 1.398462 2.072286 2.273133 3.267512 6 7 8 9 10 6 H 0.000000 7 C 2.209847 0.000000 8 H 2.486132 1.100112 0.000000 9 H 2.582198 1.102422 1.755076 0.000000 10 C 3.527675 1.551918 2.200455 2.181739 0.000000 11 H 4.193143 2.200453 2.340170 2.902632 1.100113 12 H 4.218495 2.181743 2.902667 2.284053 1.102420 13 C 2.150488 2.515891 3.391768 2.987151 2.917251 14 H 2.487032 3.484961 4.297519 3.827560 4.001700 15 C 3.800034 2.551042 3.317634 3.274910 1.511933 16 H 4.872072 3.527715 4.193142 4.218589 2.209916 17 C 3.386838 2.917272 3.846094 3.483199 2.515895 18 H 4.281441 4.001719 4.929744 4.510461 3.484964 19 O 3.038446 2.981763 2.431199 3.975849 3.531655 20 C 4.183046 3.369297 2.775034 4.375865 3.369490 21 H 5.068637 4.442989 3.762955 5.427870 4.443143 22 H 4.295284 3.046693 2.300952 3.899351 3.047018 23 O 4.524753 3.531260 3.362710 4.590758 2.981567 11 12 13 14 15 11 H 0.000000 12 H 1.755082 0.000000 13 C 3.846099 3.483130 0.000000 14 H 4.929754 4.510385 1.087250 0.000000 15 C 2.154190 2.123984 2.398118 3.381135 0.000000 16 H 2.486179 2.582307 3.386823 4.281418 1.089125 17 C 3.391782 2.987116 1.405162 2.164479 1.388655 18 H 4.297528 3.827528 2.164484 2.492859 2.156496 19 O 3.363299 4.591166 3.874085 4.566398 3.837697 20 C 2.775412 4.376102 4.627214 5.484804 3.780797 21 H 3.763252 5.428075 5.612061 6.402321 4.778432 22 H 2.301610 3.899754 4.851154 5.799792 3.871295 23 O 2.430955 3.975691 4.272143 5.158031 2.906939 16 17 18 19 20 16 H 0.000000 17 C 2.150475 0.000000 18 H 2.487002 1.087247 0.000000 19 O 4.524992 4.272161 5.157995 0.000000 20 C 4.183427 4.627324 5.484958 1.432517 0.000000 21 H 5.068935 5.612150 6.402449 2.072040 1.098386 22 H 4.295944 4.851328 5.800040 2.070570 1.096820 23 O 3.038639 3.874214 4.566644 2.307383 1.432511 21 22 23 21 H 0.000000 22 H 1.826949 0.000000 23 O 2.072042 2.070568 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.141965 -1.360218 0.091091 2 6 0 -0.698401 0.695867 -0.994036 3 1 0 -0.439441 1.382844 -1.779874 4 6 0 -0.698429 -0.695982 -0.993945 5 1 0 -0.439219 -1.383064 -1.779611 6 1 0 1.004537 -2.436066 -0.008273 7 6 0 0.735986 -0.775642 1.425008 8 1 0 -0.245493 -1.169593 1.727908 9 1 0 1.449798 -1.141621 2.181225 10 6 0 0.736161 0.776276 1.424669 11 1 0 -0.245220 1.170577 1.727436 12 1 0 1.450093 1.142432 2.180684 13 6 0 2.067920 -0.702864 -0.708150 14 1 0 2.641452 -1.246936 -1.454581 15 6 0 1.142173 1.360192 0.090451 16 1 0 1.004942 2.436006 -0.009479 17 6 0 2.068049 0.702298 -0.708481 18 1 0 2.641668 1.245923 -1.455166 19 8 0 -1.744286 -1.153708 -0.186274 20 6 0 -2.373232 0.000021 0.384203 21 1 0 -3.438522 0.000061 0.116605 22 1 0 -2.209990 0.000021 1.468807 23 8 0 -1.744184 1.153675 -0.186295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062834 1.0592093 0.9899764 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 656.2985232771 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\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000025 -0.006237 -0.000001 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) = -500.486813547 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 0.008640708 -0.000573311 -0.003671447 2 6 -0.000818127 -0.009559595 0.009122702 3 1 0.001632267 0.002791393 -0.004254829 4 6 -0.000820519 0.009565027 0.009120432 5 1 0.001640962 -0.002790758 -0.004252841 6 1 -0.002382311 0.000222820 0.000481262 7 6 -0.000207072 0.002869190 0.004851205 8 1 -0.003324507 0.000544535 -0.001799488 9 1 0.001506650 -0.000584085 -0.001407699 10 6 -0.000203469 -0.002884365 0.004848359 11 1 -0.003324641 -0.000539933 -0.001798315 12 1 0.001505282 0.000583907 -0.001408275 13 6 -0.008269495 -0.006047498 0.001198776 14 1 0.000584731 0.000240830 -0.001146740 15 6 0.008630975 0.000593673 -0.003675748 16 1 -0.002381522 -0.000226679 0.000490359 17 6 -0.008251438 0.006040484 0.001205692 18 1 0.000583878 -0.000240438 -0.001148361 19 8 0.004061048 -0.005746649 -0.001396411 20 6 -0.007250859 0.000000114 -0.007842291 21 1 0.000423185 0.000000500 0.003741596 22 1 0.003958422 -0.000001454 0.000139023 23 8 0.004065854 0.005742291 -0.001396961 ------------------------------------------------------------------- Cartesian Forces: Max 0.009565027 RMS 0.004102393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005756248 RMS 0.001408767 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 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03319 0.03726 Eigenvalues --- 0.04171 0.04290 0.04729 0.05028 0.05279 Eigenvalues --- 0.05302 0.05451 0.05632 0.06218 0.06465 Eigenvalues --- 0.08240 0.08399 0.08865 0.09429 0.11210 Eigenvalues --- 0.11789 0.12182 0.12728 0.15489 0.16235 Eigenvalues --- 0.16921 0.18898 0.23089 0.23911 0.25533 Eigenvalues --- 0.26074 0.27576 0.28270 0.29836 0.30386 Eigenvalues --- 0.31002 0.32082 0.33288 0.33985 0.35162 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38925 Eigenvalues --- 0.40711 0.40997 0.43289 Eigenvectors required to have negative eigenvalues: R7 R1 D27 D32 D43 1 0.55578 0.55577 -0.18267 0.18263 0.14313 D48 R6 D29 D25 D84 1 -0.14310 -0.13455 0.11441 -0.11441 -0.11013 RFO step: Lambda0=7.665969094D-04 Lambda=-3.68976148D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02751538 RMS(Int)= 0.00035337 Iteration 2 RMS(Cart)= 0.00034712 RMS(Int)= 0.00016660 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22791 0.00083 0.00000 0.12822 0.12835 4.35626 R2 2.05816 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R3 2.85710 0.00125 0.00000 0.00509 0.00514 2.86224 R4 2.62413 0.00576 0.00000 -0.00473 -0.00486 2.61927 R5 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R6 2.63021 0.00241 0.00000 -0.00817 -0.00775 2.62247 R7 4.22773 0.00084 0.00000 0.12841 0.12855 4.35628 R8 2.64271 -0.00220 0.00000 -0.01145 -0.01145 2.63126 R9 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R10 2.64269 -0.00220 0.00000 -0.01144 -0.01144 2.63125 R11 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R12 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R13 2.93270 0.00133 0.00000 0.01205 0.01197 2.94467 R14 4.34817 0.00153 0.00000 0.07415 0.07415 4.42232 R15 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R16 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R17 2.85714 0.00124 0.00000 0.00505 0.00509 2.86223 R18 4.34941 0.00153 0.00000 0.07382 0.07382 4.42323 R19 2.05460 0.00058 0.00000 0.00191 0.00191 2.05651 R20 2.65537 -0.00454 0.00000 0.00385 0.00358 2.65895 R21 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R22 2.62418 0.00575 0.00000 -0.00478 -0.00491 2.61927 R23 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R24 2.70706 -0.00402 0.00000 -0.01496 -0.01508 2.69199 R25 2.07565 -0.00055 0.00000 0.00032 0.00032 2.07596 R26 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 2.70705 -0.00402 0.00000 -0.01495 -0.01506 2.69199 A1 1.71654 0.00018 0.00000 0.01627 0.01650 1.73304 A2 1.66313 -0.00130 0.00000 -0.02535 -0.02532 1.63782 A3 1.70000 0.00292 0.00000 0.02265 0.02252 1.72252 A4 2.01367 0.00020 0.00000 0.00482 0.00492 2.01860 A5 2.09352 -0.00068 0.00000 -0.01163 -0.01206 2.08146 A6 2.09881 -0.00031 0.00000 0.00090 0.00114 2.09995 A7 2.26380 -0.00235 0.00000 -0.03654 -0.03636 2.22744 A8 1.53722 0.00144 0.00000 0.00830 0.00781 1.54502 A9 1.97470 0.00161 0.00000 0.02150 0.02101 1.99571 A10 1.87227 -0.00033 0.00000 -0.00654 -0.00652 1.86575 A11 1.90425 -0.00096 0.00000 -0.00061 -0.00085 1.90340 A12 1.81114 0.00234 0.00000 0.03135 0.03127 1.84241 A13 1.87225 -0.00033 0.00000 -0.00651 -0.00649 1.86576 A14 1.53714 0.00144 0.00000 0.00841 0.00792 1.54506 A15 1.81102 0.00234 0.00000 0.03138 0.03130 1.84232 A16 2.26379 -0.00235 0.00000 -0.03654 -0.03636 2.22742 A17 1.90431 -0.00096 0.00000 -0.00065 -0.00089 1.90341 A18 1.97477 0.00161 0.00000 0.02145 0.02096 1.99573 A19 1.92200 -0.00001 0.00000 -0.00743 -0.00718 1.91481 A20 1.87861 0.00009 0.00000 -0.00032 -0.00036 1.87826 A21 1.96755 -0.00039 0.00000 -0.00011 -0.00029 1.96726 A22 1.84411 -0.00013 0.00000 -0.00038 -0.00045 1.84366 A23 1.93720 0.00030 0.00000 0.01026 0.01012 1.94733 A24 1.90928 0.00015 0.00000 -0.00235 -0.00218 1.90710 A25 2.15157 0.00000 0.00000 0.00506 0.00488 2.15646 A26 1.93720 0.00030 0.00000 0.01027 0.01013 1.94733 A27 1.90929 0.00015 0.00000 -0.00235 -0.00219 1.90710 A28 1.96755 -0.00039 0.00000 -0.00013 -0.00031 1.96724 A29 1.84412 -0.00013 0.00000 -0.00038 -0.00045 1.84367 A30 1.92197 -0.00001 0.00000 -0.00740 -0.00715 1.91481 A31 1.87862 0.00009 0.00000 -0.00033 -0.00037 1.87826 A32 2.15114 0.00000 0.00000 0.00517 0.00500 2.15613 A33 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09916 A34 2.06415 -0.00015 0.00000 0.00345 0.00333 2.06748 A35 2.09463 0.00001 0.00000 -0.00354 -0.00382 2.09081 A36 1.66309 -0.00130 0.00000 -0.02536 -0.02532 1.63777 A37 1.71648 0.00018 0.00000 0.01630 0.01653 1.73301 A38 1.70012 0.00292 0.00000 0.02257 0.02245 1.72257 A39 2.01376 0.00019 0.00000 0.00476 0.00486 2.01862 A40 2.09876 -0.00030 0.00000 0.00095 0.00119 2.09995 A41 2.09347 -0.00068 0.00000 -0.01159 -0.01202 2.08145 A42 2.06413 -0.00014 0.00000 0.00348 0.00335 2.06749 A43 2.09464 0.00001 0.00000 -0.00356 -0.00384 2.09080 A44 2.10598 -0.00008 0.00000 -0.00659 -0.00682 2.09916 A45 1.86998 0.00008 0.00000 -0.00301 -0.00316 1.86682 A46 1.90586 0.00048 0.00000 0.01019 0.01012 1.91597 A47 1.90546 -0.00011 0.00000 0.01088 0.01093 1.91640 A48 1.87257 0.00166 0.00000 0.00328 0.00295 1.87552 A49 1.96629 -0.00221 0.00000 -0.04333 -0.04329 1.92300 A50 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A51 1.90547 -0.00011 0.00000 0.01089 0.01094 1.91641 A52 1.06677 -0.00019 0.00000 -0.00785 -0.00793 1.05883 A53 1.81154 -0.00015 0.00000 -0.00287 -0.00286 1.80868 A54 1.81128 -0.00015 0.00000 -0.00278 -0.00277 1.80850 A55 1.87001 0.00008 0.00000 -0.00303 -0.00318 1.86682 D1 -3.12686 0.00097 0.00000 0.01420 0.01388 -3.11299 D2 -0.83668 -0.00107 0.00000 -0.02321 -0.02345 -0.86013 D3 1.14201 0.00111 0.00000 0.00321 0.00311 1.14512 D4 1.12036 0.00101 0.00000 0.01171 0.01148 1.13183 D5 -2.87265 -0.00103 0.00000 -0.02570 -0.02585 -2.89850 D6 -0.89396 0.00115 0.00000 0.00072 0.00071 -0.89325 D7 -0.99994 0.00104 0.00000 0.01183 0.01169 -0.98825 D8 1.29024 -0.00100 0.00000 -0.02559 -0.02564 1.26460 D9 -3.01425 0.00119 0.00000 0.00084 0.00092 -3.01333 D10 0.97359 -0.00100 0.00000 -0.01192 -0.01184 0.96175 D11 2.97577 -0.00111 0.00000 -0.01640 -0.01626 2.95951 D12 -1.20030 -0.00110 0.00000 -0.01962 -0.01940 -1.21970 D13 -0.80402 -0.00059 0.00000 -0.01836 -0.01848 -0.82250 D14 1.19816 -0.00069 0.00000 -0.02285 -0.02290 1.17526 D15 -2.97791 -0.00069 0.00000 -0.02606 -0.02605 -3.00395 D16 2.74963 0.00157 0.00000 -0.00064 -0.00066 2.74897 D17 -1.53138 0.00147 0.00000 -0.00513 -0.00508 -1.53646 D18 0.57574 0.00147 0.00000 -0.00834 -0.00822 0.56752 D19 -1.78801 -0.00025 0.00000 0.02893 0.02891 -1.75910 D20 1.14853 -0.00144 0.00000 -0.00817 -0.00829 1.14025 D21 0.02915 0.00160 0.00000 0.05920 0.05902 0.08816 D22 2.96569 0.00042 0.00000 0.02210 0.02182 2.98751 D23 2.73992 -0.00045 0.00000 0.04470 0.04468 2.78460 D24 -0.60672 -0.00163 0.00000 0.00760 0.00748 -0.59924 D25 1.78516 0.00053 0.00000 -0.01274 -0.01270 1.77246 D26 0.00035 0.00000 0.00000 -0.00025 -0.00025 0.00010 D27 -2.54670 0.00262 0.00000 0.02009 0.01995 -2.52675 D28 0.00022 0.00000 0.00000 -0.00007 -0.00007 0.00015 D29 -1.78459 -0.00053 0.00000 0.01242 0.01238 -1.77221 D30 1.95154 0.00209 0.00000 0.03276 0.03258 1.98412 D31 -1.95122 -0.00209 0.00000 -0.03287 -0.03269 -1.98391 D32 2.54716 -0.00262 0.00000 -0.02038 -0.02024 2.52692 D33 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D34 2.87223 0.00103 0.00000 0.02584 0.02598 2.89821 D35 0.83619 0.00107 0.00000 0.02341 0.02365 0.85984 D36 -1.29070 0.00100 0.00000 0.02576 0.02581 -1.26489 D37 -1.12074 -0.00101 0.00000 -0.01162 -0.01138 -1.13212 D38 3.12641 -0.00097 0.00000 -0.01405 -0.01372 3.11269 D39 0.99952 -0.00104 0.00000 -0.01170 -0.01156 0.98796 D40 0.89358 -0.00115 0.00000 -0.00061 -0.00060 0.89298 D41 -1.14246 -0.00111 0.00000 -0.00304 -0.00293 -1.14539 D42 3.01384 -0.00118 0.00000 -0.00069 -0.00077 3.01307 D43 2.70257 -0.00289 0.00000 -0.00995 -0.01047 2.69210 D44 0.04891 0.00057 0.00000 0.02683 0.02684 0.07575 D45 -1.94262 0.00021 0.00000 0.01920 0.01913 -1.92349 D46 1.94239 -0.00021 0.00000 -0.01911 -0.01903 1.92336 D47 -0.04907 -0.00057 0.00000 -0.02676 -0.02678 -0.07585 D48 -2.70290 0.00289 0.00000 0.01016 0.01068 -2.69222 D49 -1.74711 -0.00017 0.00000 -0.02737 -0.02741 -1.77451 D50 2.51211 -0.00020 0.00000 -0.02315 -0.02325 2.48885 D51 0.44414 -0.00046 0.00000 -0.02553 -0.02575 0.41839 D52 2.16557 -0.00007 0.00000 -0.00203 -0.00194 2.16363 D53 -2.08943 0.00004 0.00000 0.00206 0.00210 -2.08733 D54 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D55 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D56 2.02822 0.00011 0.00000 0.00407 0.00402 2.03224 D57 -2.16546 0.00007 0.00000 0.00196 0.00187 -2.16358 D58 -2.02812 -0.00011 0.00000 -0.00410 -0.00406 -2.03219 D59 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D60 2.08957 -0.00004 0.00000 -0.00212 -0.00217 2.08740 D61 -0.48456 0.00060 0.00000 0.03152 0.03151 -0.45306 D62 1.23140 0.00048 0.00000 0.02849 0.02849 1.25990 D63 -0.44393 0.00046 0.00000 0.02547 0.02570 -0.41823 D64 -2.51191 0.00020 0.00000 0.02309 0.02320 -2.48871 D65 1.74730 0.00017 0.00000 0.02731 0.02735 1.77465 D66 1.20029 0.00110 0.00000 0.01961 0.01940 1.21968 D67 2.97783 0.00069 0.00000 0.02607 0.02606 3.00389 D68 -0.57586 -0.00147 0.00000 0.00842 0.00830 -0.56756 D69 -0.97358 0.00100 0.00000 0.01190 0.01182 -0.96176 D70 0.80396 0.00059 0.00000 0.01836 0.01848 0.82245 D71 -2.74972 -0.00157 0.00000 0.00071 0.00072 -2.74900 D72 -2.97576 0.00111 0.00000 0.01638 0.01623 -2.95953 D73 -1.19822 0.00069 0.00000 0.02283 0.02289 -1.17533 D74 1.53128 -0.00147 0.00000 0.00518 0.00514 1.53642 D75 0.48444 -0.00060 0.00000 -0.03149 -0.03147 0.45297 D76 -1.23196 -0.00048 0.00000 -0.02832 -0.02831 -1.26028 D77 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D78 -2.93792 0.00119 0.00000 0.03723 0.03739 -2.90053 D79 2.93790 -0.00119 0.00000 -0.03719 -0.03734 2.90056 D80 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D81 -1.14849 0.00144 0.00000 0.00815 0.00827 -1.14023 D82 1.78803 0.00026 0.00000 -0.02891 -0.02890 1.75913 D83 0.60678 0.00163 0.00000 -0.00767 -0.00755 0.59923 D84 -2.73989 0.00045 0.00000 -0.04473 -0.04471 -2.78460 D85 -2.96565 -0.00042 0.00000 -0.02212 -0.02184 -2.98749 D86 -0.02913 -0.00160 0.00000 -0.05918 -0.05900 -0.08813 D87 2.14173 0.00278 0.00000 0.06243 0.06249 2.20423 D88 -1.98470 0.00028 0.00000 0.02231 0.02233 -1.96237 D89 0.07817 0.00102 0.00000 0.04297 0.04314 0.12131 D90 0.47027 0.00106 0.00000 0.01260 0.01264 0.48291 D91 1.57225 0.00082 0.00000 0.00358 0.00355 1.57580 D92 2.59078 0.00012 0.00000 0.00445 0.00448 2.59527 D93 -2.59042 -0.00012 0.00000 -0.00457 -0.00461 -2.59503 D94 -1.57187 -0.00082 0.00000 -0.00371 -0.00368 -1.57555 D95 -0.46989 -0.00106 0.00000 -0.01273 -0.01277 -0.48266 D96 -0.07811 -0.00102 0.00000 -0.04299 -0.04316 -0.12127 D97 -2.14167 -0.00278 0.00000 -0.06246 -0.06252 -2.20419 D98 1.98476 -0.00027 0.00000 -0.02234 -0.02236 1.96240 Item Value Threshold Converged? Maximum Force 0.005756 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117684 0.001800 NO RMS Displacement 0.027474 0.001200 NO Predicted change in Energy=-1.624521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356393 -0.238302 0.013976 2 6 0 1.544918 -2.296153 -1.104133 3 1 0 1.268594 -2.953541 -1.911188 4 6 0 1.544944 -0.908404 -1.104048 5 1 0 1.268558 -0.250919 -1.911004 6 1 0 -0.247837 0.840722 -0.085437 7 6 0 0.092356 -0.823442 1.336982 8 1 0 1.075503 -0.420722 1.604675 9 1 0 -0.597181 -0.460877 2.111943 10 6 0 0.092198 -2.381696 1.336738 11 1 0 1.075259 -2.784698 1.604324 12 1 0 -0.597437 -2.744368 2.111561 13 6 0 -1.298015 -0.898566 -0.759690 14 1 0 -1.863477 -0.357650 -1.515976 15 6 0 -0.356629 -2.966307 0.013529 16 1 0 -0.248242 -4.045311 -0.086278 17 6 0 -1.298127 -2.305620 -0.759928 18 1 0 -1.863666 -2.846186 -1.516407 19 8 0 2.611417 -0.453827 -0.332834 20 6 0 3.228664 -1.602378 0.240878 21 1 0 4.302378 -1.602409 0.008590 22 1 0 3.076405 -1.602396 1.328052 23 8 0 2.611333 -2.750850 -0.332903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.016605 0.000000 3 H 3.703965 1.076965 0.000000 4 C 2.305233 1.387749 2.215949 0.000000 5 H 2.519161 2.215942 2.702622 1.076965 0.000000 6 H 1.089018 3.753891 4.475417 2.703900 2.612245 7 C 1.514632 3.199666 4.058506 2.841806 3.501521 8 H 2.148005 3.327947 4.337482 2.792023 3.525067 9 H 2.123437 4.277847 5.087246 3.889933 4.439500 10 C 2.558333 2.841754 3.501420 3.199765 4.058554 11 H 3.326104 2.791952 3.524871 3.328118 4.337619 12 H 3.276939 3.889893 4.439407 4.277932 5.087264 13 C 1.386059 3.186560 3.483727 2.863756 2.886567 14 H 2.150884 3.942660 4.087140 3.477118 3.158652 15 C 2.728005 2.305245 2.519136 3.016608 3.703834 16 H 3.809864 2.703888 2.612097 3.753873 4.475234 17 C 2.399915 2.863821 2.886738 3.186485 3.483481 18 H 3.378610 3.477205 3.158865 3.942545 4.086801 19 O 2.995767 2.264174 3.246990 1.392399 2.082081 20 C 3.842502 2.263929 3.209191 2.263921 3.209214 21 H 4.854375 3.053361 3.836007 3.053366 3.836070 22 H 3.920670 2.956734 3.947968 2.956706 3.947947 23 O 3.903924 1.392402 2.082070 2.264168 3.247015 6 7 8 9 10 6 H 0.000000 7 C 2.215502 0.000000 8 H 2.489769 1.095637 0.000000 9 H 2.577728 1.098853 1.748372 0.000000 10 C 3.538669 1.558254 2.209999 2.183055 0.000000 11 H 4.213021 2.209999 2.363976 2.907727 1.095637 12 H 4.219228 2.183058 2.907747 2.283491 1.098853 13 C 2.140704 2.516905 3.384102 2.988146 2.920168 14 H 2.468366 3.490217 4.287196 3.843951 4.007419 15 C 3.809868 2.558317 3.326071 3.276948 1.514629 16 H 4.886033 3.538661 4.212988 4.219254 2.215512 17 C 3.384895 2.920158 3.844256 3.484544 2.516903 18 H 4.272221 4.007411 4.925722 4.523119 3.490214 19 O 3.148395 3.044761 2.472664 4.033867 3.584775 20 C 4.261605 3.412421 2.809333 4.409194 3.412574 21 H 5.165480 4.482823 3.789009 5.452785 4.482954 22 H 4.360890 3.084056 2.340189 3.925912 3.084295 23 O 4.597334 3.584504 3.397422 4.638514 3.044670 11 12 13 14 15 11 H 0.000000 12 H 1.748378 0.000000 13 C 3.844280 3.484520 0.000000 14 H 4.925750 4.523086 1.088258 0.000000 15 C 2.148003 2.123437 2.399922 3.378619 0.000000 16 H 2.489767 2.577768 3.384895 4.272220 1.089018 17 C 3.384105 2.988129 1.407054 2.164675 1.386059 18 H 4.287193 3.843937 2.164672 2.488537 2.150881 19 O 3.397842 4.638792 3.957734 4.629659 3.904077 20 C 2.809630 4.409381 4.689063 5.528633 3.842696 21 H 3.789257 5.452957 5.696495 6.472364 4.854542 22 H 2.340674 3.926207 4.897918 5.834409 3.920963 23 O 2.472553 4.033814 4.346966 5.210662 2.995869 16 17 18 19 20 16 H 0.000000 17 C 2.140698 0.000000 18 H 2.468352 1.088259 0.000000 19 O 4.597521 4.346962 5.210623 0.000000 20 C 4.261905 4.689136 5.528737 1.424538 0.000000 21 H 5.165744 5.696558 6.472456 2.072477 1.098553 22 H 4.361358 4.898032 5.834575 2.072189 1.097784 23 O 3.148591 3.957835 4.629836 2.297023 1.424539 21 22 23 21 H 0.000000 22 H 1.801107 0.000000 23 O 2.072478 2.072200 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183436 -1.364015 0.082834 2 6 0 -0.747789 0.693790 -0.982864 3 1 0 -0.493666 1.351157 -1.797200 4 6 0 -0.747801 -0.693959 -0.982740 5 1 0 -0.493603 -1.351465 -1.796941 6 1 0 1.072208 -2.443042 -0.013539 7 6 0 0.771068 -0.778841 1.417613 8 1 0 -0.204379 -1.181560 1.712131 9 1 0 1.481564 -1.141379 2.173417 10 6 0 0.771206 0.779413 1.417321 11 1 0 -0.204164 1.182416 1.711707 12 1 0 1.481791 1.142112 2.172964 13 6 0 2.103520 -0.703766 -0.716337 14 1 0 2.648071 -1.244699 -1.487805 15 6 0 1.183637 1.363990 0.082304 16 1 0 1.072550 2.442991 -0.014529 17 6 0 2.103614 0.703288 -0.716618 18 1 0 2.648227 1.243837 -1.488310 19 8 0 -1.792757 -1.148522 -0.182607 20 6 0 -2.394077 0.000041 0.407755 21 1 0 -3.473748 0.000058 0.204948 22 1 0 -2.212114 0.000091 1.490353 23 8 0 -1.792695 1.148501 -0.182743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097362 1.0247909 0.9593842 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 652.1160766624 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\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000006 -0.005302 -0.000003 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) = -500.488546885 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000987180 0.000057368 -0.000512634 2 6 -0.000533190 -0.001380463 0.001107472 3 1 0.000289417 0.000357206 -0.000552653 4 6 -0.000533105 0.001381298 0.001108766 5 1 0.000291616 -0.000356570 -0.000552063 6 1 -0.000294617 0.000081394 0.000327049 7 6 -0.000469421 -0.000035929 0.000446942 8 1 -0.000233282 0.000224613 -0.000409272 9 1 0.000004776 -0.000012859 0.000041791 10 6 -0.000469986 0.000035687 0.000447047 11 1 -0.000232627 -0.000222925 -0.000409178 12 1 0.000004789 0.000013124 0.000041839 13 6 -0.001320348 -0.000251062 0.000000779 14 1 -0.000001581 -0.000009039 -0.000053902 15 6 0.000989298 -0.000058213 -0.000512543 16 1 -0.000295630 -0.000081768 0.000329158 17 6 -0.001320523 0.000250353 -0.000002174 18 1 -0.000001667 0.000009003 -0.000053655 19 8 0.001350591 -0.000041429 -0.000355666 20 6 0.000131923 0.000000357 -0.000641250 21 1 0.000049591 0.000000155 0.000215316 22 1 0.000256088 -0.000001864 0.000345092 23 8 0.001350706 0.000041562 -0.000356261 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381298 RMS 0.000542900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011974 RMS 0.000248894 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 0.02289 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03725 Eigenvalues --- 0.04127 0.04286 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09355 0.11191 Eigenvalues --- 0.11771 0.12154 0.12715 0.15482 0.16225 Eigenvalues --- 0.16912 0.18887 0.23042 0.23904 0.25519 Eigenvalues --- 0.26042 0.27574 0.28250 0.29813 0.30385 Eigenvalues --- 0.30983 0.32070 0.33289 0.33978 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38803 0.38924 Eigenvalues --- 0.40703 0.40979 0.43200 Eigenvectors required to have negative eigenvalues: R1 R7 D32 D27 D48 1 -0.55809 -0.55807 -0.17998 0.17998 0.14544 D43 R6 D29 D25 D24 1 -0.14544 0.13255 -0.11206 0.11200 -0.10536 RFO step: Lambda0=3.119367218D-06 Lambda=-2.23457155D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00853106 RMS(Int)= 0.00007486 Iteration 2 RMS(Cart)= 0.00006686 RMS(Int)= 0.00004245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35626 0.00064 0.00000 0.02337 0.02339 4.37965 R2 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R3 2.86224 0.00009 0.00000 0.00074 0.00071 2.86295 R4 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R5 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R6 2.62247 0.00089 0.00000 0.00197 0.00205 2.62452 R7 4.35628 0.00064 0.00000 0.02340 0.02342 4.37971 R8 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R9 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R10 2.63125 0.00053 0.00000 0.00104 0.00110 2.63235 R11 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R12 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R13 2.94467 -0.00003 0.00000 0.00035 0.00032 2.94499 R14 4.42232 0.00052 0.00000 0.00111 0.00109 4.42341 R15 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R16 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R17 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R18 4.42323 0.00052 0.00000 0.00031 0.00029 4.42353 R19 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R20 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R21 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R22 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R23 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R24 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69274 R25 2.07596 0.00000 0.00000 -0.00087 -0.00087 2.07510 R26 2.07451 0.00027 0.00000 0.00174 0.00177 2.07628 R27 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69274 A1 1.73304 0.00002 0.00000 0.00626 0.00626 1.73929 A2 1.63782 -0.00025 0.00000 -0.00363 -0.00365 1.63417 A3 1.72252 0.00058 0.00000 0.00442 0.00444 1.72695 A4 2.01860 0.00000 0.00000 -0.00182 -0.00181 2.01679 A5 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A6 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A7 2.22744 -0.00024 0.00000 -0.00795 -0.00795 2.21948 A8 1.54502 0.00016 0.00000 0.00000 -0.00004 1.54499 A9 1.99571 0.00010 0.00000 -0.00076 -0.00082 1.99489 A10 1.86575 -0.00010 0.00000 -0.00145 -0.00145 1.86429 A11 1.90340 -0.00017 0.00000 -0.00079 -0.00090 1.90250 A12 1.84241 0.00054 0.00000 0.01939 0.01943 1.86184 A13 1.86576 -0.00010 0.00000 -0.00144 -0.00145 1.86431 A14 1.54506 0.00016 0.00000 0.00001 -0.00003 1.54503 A15 1.84232 0.00054 0.00000 0.01945 0.01948 1.86180 A16 2.22742 -0.00024 0.00000 -0.00795 -0.00795 2.21947 A17 1.90341 -0.00017 0.00000 -0.00081 -0.00092 1.90250 A18 1.99573 0.00010 0.00000 -0.00078 -0.00085 1.99489 A19 1.91481 0.00000 0.00000 -0.00492 -0.00495 1.90987 A20 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A21 1.96726 0.00007 0.00000 0.00049 0.00049 1.96775 A22 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A23 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94985 A24 1.90710 0.00000 0.00000 0.00004 0.00003 1.90712 A25 2.15646 0.00021 0.00000 -0.00162 -0.00165 2.15481 A26 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94985 A27 1.90710 0.00000 0.00000 0.00004 0.00003 1.90713 A28 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A29 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A30 1.91481 0.00000 0.00000 -0.00492 -0.00494 1.90987 A31 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A32 2.15613 0.00021 0.00000 -0.00134 -0.00136 2.15477 A33 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A34 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A35 2.09081 0.00001 0.00000 -0.00065 -0.00064 2.09016 A36 1.63777 -0.00025 0.00000 -0.00361 -0.00363 1.63414 A37 1.73301 0.00002 0.00000 0.00628 0.00627 1.73928 A38 1.72257 0.00058 0.00000 0.00438 0.00439 1.72696 A39 2.01862 0.00000 0.00000 -0.00183 -0.00182 2.01679 A40 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09935 A41 2.08145 -0.00005 0.00000 -0.00065 -0.00069 2.08076 A42 2.06749 -0.00010 0.00000 0.00026 0.00026 2.06774 A43 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A44 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A45 1.86682 -0.00004 0.00000 -0.00114 -0.00135 1.86547 A46 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A47 1.91640 -0.00023 0.00000 0.00258 0.00269 1.91909 A48 1.87552 0.00038 0.00000 -0.00164 -0.00187 1.87365 A49 1.92300 0.00018 0.00000 -0.00303 -0.00309 1.91991 A50 1.91598 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A51 1.91641 -0.00023 0.00000 0.00257 0.00268 1.91909 A52 1.05883 -0.00018 0.00000 0.00241 0.00240 1.06123 A53 1.80868 0.00013 0.00000 0.01396 0.01392 1.82260 A54 1.80850 0.00013 0.00000 0.01410 0.01406 1.82257 A55 1.86682 -0.00004 0.00000 -0.00115 -0.00136 1.86546 D1 -3.11299 -0.00001 0.00000 -0.00044 -0.00046 -3.11344 D2 -0.86013 -0.00022 0.00000 -0.00922 -0.00925 -0.86938 D3 1.14512 -0.00002 0.00000 -0.00808 -0.00808 1.13704 D4 1.13183 0.00004 0.00000 0.00122 0.00121 1.13305 D5 -2.89850 -0.00017 0.00000 -0.00756 -0.00758 -2.90608 D6 -0.89325 0.00003 0.00000 -0.00641 -0.00641 -0.89966 D7 -0.98825 0.00011 0.00000 0.00189 0.00189 -0.98636 D8 1.26460 -0.00010 0.00000 -0.00689 -0.00690 1.25770 D9 -3.01333 0.00010 0.00000 -0.00575 -0.00573 -3.01906 D10 0.96175 -0.00025 0.00000 -0.00327 -0.00329 0.95847 D11 2.95951 -0.00023 0.00000 -0.00459 -0.00460 2.95491 D12 -1.21970 -0.00022 0.00000 -0.00317 -0.00318 -1.22288 D13 -0.82250 -0.00014 0.00000 -0.00815 -0.00815 -0.83065 D14 1.17526 -0.00012 0.00000 -0.00947 -0.00947 1.16579 D15 -3.00395 -0.00011 0.00000 -0.00805 -0.00805 -3.01200 D16 2.74897 0.00025 0.00000 -0.00042 -0.00043 2.74854 D17 -1.53646 0.00027 0.00000 -0.00175 -0.00175 -1.53821 D18 0.56752 0.00029 0.00000 -0.00033 -0.00033 0.56719 D19 -1.75910 -0.00012 0.00000 0.00013 0.00012 -1.75898 D20 1.14025 -0.00022 0.00000 -0.00130 -0.00130 1.13894 D21 0.08816 0.00025 0.00000 0.01013 0.01013 0.09829 D22 2.98751 0.00015 0.00000 0.00871 0.00870 2.99621 D23 2.78460 -0.00015 0.00000 0.00186 0.00186 2.78646 D24 -0.59924 -0.00025 0.00000 0.00043 0.00044 -0.59880 D25 1.77246 0.00001 0.00000 -0.00506 -0.00508 1.76739 D26 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00003 D27 -2.52675 0.00050 0.00000 0.01643 0.01643 -2.51033 D28 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D29 -1.77221 -0.00001 0.00000 0.00481 0.00482 -1.76738 D30 1.98412 0.00049 0.00000 0.02137 0.02138 2.00551 D31 -1.98391 -0.00049 0.00000 -0.02156 -0.02157 -2.00547 D32 2.52692 -0.00050 0.00000 -0.01663 -0.01662 2.51029 D33 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D34 2.89821 0.00017 0.00000 0.00779 0.00780 2.90601 D35 0.85984 0.00023 0.00000 0.00946 0.00948 0.86932 D36 -1.26489 0.00010 0.00000 0.00712 0.00713 -1.25776 D37 -1.13212 -0.00004 0.00000 -0.00101 -0.00100 -1.13312 D38 3.11269 0.00001 0.00000 0.00067 0.00068 3.11338 D39 0.98796 -0.00011 0.00000 -0.00167 -0.00167 0.98629 D40 0.89298 -0.00003 0.00000 0.00662 0.00662 0.89960 D41 -1.14539 0.00002 0.00000 0.00829 0.00830 -1.13709 D42 3.01307 -0.00010 0.00000 0.00596 0.00594 3.01901 D43 2.69210 -0.00041 0.00000 0.00690 0.00686 2.69896 D44 0.07575 0.00013 0.00000 0.02379 0.02380 0.09955 D45 -1.92349 0.00006 0.00000 0.01600 0.01594 -1.90755 D46 1.92336 -0.00006 0.00000 -0.01587 -0.01581 1.90755 D47 -0.07585 -0.00013 0.00000 -0.02369 -0.02370 -0.09955 D48 -2.69222 0.00041 0.00000 -0.00675 -0.00671 -2.69893 D49 -1.77451 -0.00015 0.00000 -0.00487 -0.00483 -1.77935 D50 2.48885 -0.00013 0.00000 -0.00449 -0.00447 2.48438 D51 0.41839 -0.00011 0.00000 -0.00607 -0.00604 0.41234 D52 2.16363 0.00000 0.00000 -0.00424 -0.00426 2.15937 D53 -2.08733 0.00000 0.00000 -0.00240 -0.00241 -2.08974 D54 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D55 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D56 2.03224 0.00000 0.00000 0.00180 0.00181 2.03405 D57 -2.16358 0.00000 0.00000 0.00415 0.00417 -2.15941 D58 -2.03219 0.00000 0.00000 -0.00190 -0.00191 -2.03410 D59 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D60 2.08740 0.00000 0.00000 0.00228 0.00230 2.08970 D61 -0.45306 0.00014 0.00000 0.00676 0.00674 -0.44632 D62 1.25990 0.00019 0.00000 0.01605 0.01606 1.27596 D63 -0.41823 0.00011 0.00000 0.00596 0.00594 -0.41229 D64 -2.48871 0.00013 0.00000 0.00440 0.00438 -2.48433 D65 1.77465 0.00015 0.00000 0.00478 0.00475 1.77939 D66 1.21968 0.00022 0.00000 0.00321 0.00322 1.22290 D67 3.00389 0.00011 0.00000 0.00812 0.00812 3.01200 D68 -0.56756 -0.00029 0.00000 0.00040 0.00041 -0.56715 D69 -0.96176 0.00025 0.00000 0.00330 0.00331 -0.95844 D70 0.82245 0.00014 0.00000 0.00820 0.00821 0.83065 D71 -2.74900 -0.00025 0.00000 0.00049 0.00050 -2.74850 D72 -2.95953 0.00023 0.00000 0.00464 0.00465 -2.95488 D73 -1.17533 0.00012 0.00000 0.00954 0.00954 -1.16578 D74 1.53642 -0.00027 0.00000 0.00183 0.00183 1.53825 D75 0.45297 -0.00014 0.00000 -0.00669 -0.00667 0.44630 D76 -1.26028 -0.00019 0.00000 -0.01576 -0.01577 -1.27604 D77 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D78 -2.90053 0.00009 0.00000 0.00131 0.00131 -2.89922 D79 2.90056 -0.00009 0.00000 -0.00133 -0.00133 2.89923 D80 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D81 -1.14023 0.00022 0.00000 0.00129 0.00130 -1.13893 D82 1.75913 0.00012 0.00000 -0.00015 -0.00014 1.75899 D83 0.59923 0.00025 0.00000 -0.00044 -0.00045 0.59879 D84 -2.78460 0.00015 0.00000 -0.00188 -0.00188 -2.78648 D85 -2.98749 -0.00015 0.00000 -0.00871 -0.00871 -2.99619 D86 -0.08813 -0.00025 0.00000 -0.01015 -0.01014 -0.09828 D87 2.20423 0.00038 0.00000 0.03664 0.03659 2.24082 D88 -1.96237 0.00043 0.00000 0.03440 0.03436 -1.92801 D89 0.12131 0.00025 0.00000 0.03798 0.03800 0.15931 D90 0.48291 0.00017 0.00000 -0.00289 -0.00302 0.47988 D91 1.57580 0.00002 0.00000 0.00375 0.00375 1.57954 D92 2.59527 0.00007 0.00000 -0.00343 -0.00349 2.59177 D93 -2.59503 -0.00007 0.00000 0.00321 0.00328 -2.59175 D94 -1.57555 -0.00002 0.00000 -0.00397 -0.00397 -1.57952 D95 -0.48266 -0.00017 0.00000 0.00267 0.00280 -0.47986 D96 -0.12127 -0.00025 0.00000 -0.03801 -0.03804 -0.15931 D97 -2.20419 -0.00038 0.00000 -0.03668 -0.03662 -2.24082 D98 1.96240 -0.00043 0.00000 -0.03443 -0.03439 1.92801 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043176 0.001800 NO RMS Displacement 0.008517 0.001200 NO Predicted change in Energy=-1.119955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363096 -0.237367 0.015414 2 6 0 1.553395 -2.296655 -1.102210 3 1 0 1.274192 -2.947363 -1.914083 4 6 0 1.553445 -0.907821 -1.102031 5 1 0 1.274312 -0.256892 -1.913752 6 1 0 -0.261064 0.842805 -0.078887 7 6 0 0.087056 -0.823309 1.338017 8 1 0 1.070475 -0.418012 1.600246 9 1 0 -0.599910 -0.460721 2.115338 10 6 0 0.086975 -2.381733 1.337786 11 1 0 1.070356 -2.787209 1.599880 12 1 0 -0.600009 -2.744482 2.115017 13 6 0 -1.305508 -0.898100 -0.757325 14 1 0 -1.870974 -0.357795 -1.514122 15 6 0 -0.363266 -2.967228 0.015019 16 1 0 -0.261354 -4.047383 -0.079612 17 6 0 -1.305592 -2.306149 -0.757529 18 1 0 -1.871119 -2.846164 -1.514490 19 8 0 2.634264 -0.454331 -0.349321 20 6 0 3.240454 -1.602474 0.237831 21 1 0 4.318033 -1.602488 0.026561 22 1 0 3.070281 -1.602607 1.323295 23 8 0 2.634180 -2.750422 -0.349619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.026993 0.000000 3 H 3.707796 1.077271 0.000000 4 C 2.317611 1.388834 2.212949 0.000000 5 H 2.530449 2.212944 2.690471 1.077272 0.000000 6 H 1.089071 3.767713 4.482224 2.721022 2.633143 7 C 1.515006 3.205558 4.061656 2.848030 3.507764 8 H 2.144633 3.326527 4.334700 2.788454 3.523591 9 H 2.125005 4.284856 5.092336 3.897217 4.448351 10 C 2.559206 2.848018 3.507716 3.205567 4.061677 11 H 3.326711 2.788415 3.523511 3.326529 4.334710 12 H 3.278732 3.897210 4.448307 4.284867 5.092364 13 C 1.386302 3.201285 3.491764 2.879675 2.898955 14 H 2.151205 3.956659 4.093642 3.492706 3.172178 15 C 2.729861 2.317640 2.530434 3.027002 3.707795 16 H 3.812558 2.721041 2.633102 3.767716 4.482205 17 C 2.401167 2.879705 2.898975 3.201265 3.491735 18 H 3.379432 3.492739 3.172207 3.956632 4.093590 19 O 3.027255 2.264791 3.242451 1.392981 2.082282 20 C 3.859865 2.263574 3.210241 2.263576 3.210237 21 H 4.876130 3.065814 3.852240 3.065816 3.852231 22 H 3.919504 2.943759 3.938898 2.943760 3.938899 23 O 3.928404 1.392980 2.082283 2.264794 3.242445 6 7 8 9 10 6 H 0.000000 7 C 2.214665 0.000000 8 H 2.486392 1.095510 0.000000 9 H 2.574611 1.098918 1.748522 0.000000 10 C 3.539173 1.558424 2.211867 2.183274 0.000000 11 H 4.215204 2.211867 2.369197 2.909989 1.095510 12 H 4.218617 2.183276 2.909977 2.283761 1.098919 13 C 2.140535 2.516999 3.381408 2.990211 2.920559 14 H 2.468431 3.490743 4.284278 3.846970 4.007901 15 C 3.812561 2.559199 3.326719 3.278707 1.515003 16 H 4.890188 3.539169 4.215214 4.218598 2.214665 17 C 3.386371 2.920548 3.843158 3.486683 2.517003 18 H 4.273374 4.007890 4.924477 4.525700 3.490746 19 O 3.184121 3.077584 2.499514 4.066260 3.612463 20 C 4.282562 3.429493 2.822753 4.424594 3.429515 21 H 5.192178 4.497577 3.798171 5.463770 4.497597 22 H 4.363945 3.083367 2.340768 3.924480 3.083401 23 O 4.622447 3.612439 3.418667 4.666699 3.077583 11 12 13 14 15 11 H 0.000000 12 H 1.748517 0.000000 13 C 3.843159 3.486718 0.000000 14 H 4.924478 4.525735 1.088313 0.000000 15 C 2.144635 2.125007 2.401172 3.379438 0.000000 16 H 2.486399 2.574614 3.386375 4.273378 1.089071 17 C 3.381409 2.990235 1.408050 2.165220 1.386303 18 H 4.284279 3.846996 2.165218 2.488370 2.151203 19 O 3.418701 4.666720 3.985624 4.654380 3.928433 20 C 2.822782 4.424609 4.706617 5.544842 3.859922 21 H 3.798197 5.463784 5.721437 6.498213 4.876188 22 H 2.340830 3.924504 4.896206 5.832366 3.919569 23 O 2.499488 4.066257 4.372466 5.232318 3.027317 16 17 18 19 20 16 H 0.000000 17 C 2.140537 0.000000 18 H 2.468430 1.088313 0.000000 19 O 4.622485 4.372452 5.232300 0.000000 20 C 4.282640 4.706638 5.544869 1.424938 0.000000 21 H 5.192260 5.721459 6.498243 2.072349 1.098094 22 H 4.364043 4.896230 5.832400 2.075161 1.098722 23 O 3.184199 3.985671 4.654439 2.296092 1.424939 21 22 23 21 H 0.000000 22 H 1.799556 0.000000 23 O 2.072348 2.075164 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194011 -1.364931 0.079529 2 6 0 -0.758171 0.694400 -0.974430 3 1 0 -0.505763 1.345207 -1.794950 4 6 0 -0.758164 -0.694434 -0.974402 5 1 0 -0.505772 -1.345264 -1.794911 6 1 0 1.088982 -2.445097 -0.011495 7 6 0 0.787444 -0.779150 1.416244 8 1 0 -0.186832 -1.184516 1.710533 9 1 0 1.499542 -1.141795 2.170584 10 6 0 0.787460 0.779273 1.416182 11 1 0 -0.186814 1.184681 1.710422 12 1 0 1.499545 1.141966 2.170510 13 6 0 2.110554 -0.704076 -0.723622 14 1 0 2.650923 -1.244276 -1.498613 15 6 0 1.194066 1.364930 0.079428 16 1 0 1.089065 2.445091 -0.011693 17 6 0 2.110579 0.703974 -0.723675 18 1 0 2.650962 1.244094 -1.498712 19 8 0 -1.813705 -1.148050 -0.186708 20 6 0 -2.400360 0.000005 0.420130 21 1 0 -3.484287 -0.000003 0.244306 22 1 0 -2.194688 0.000027 1.499430 23 8 0 -1.813716 1.148042 -0.186757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093587 1.0139461 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 650.6375202424 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\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000065 -0.002103 -0.000013 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) = -500.488665623 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000351217 -0.000045414 -0.000025275 2 6 0.000281418 0.000244193 0.000052597 3 1 -0.000050614 -0.000006678 0.000045737 4 6 0.000282254 -0.000244184 0.000054580 5 1 -0.000051660 0.000006856 0.000046493 6 1 0.000035065 -0.000006143 0.000011312 7 6 0.000000733 -0.000013610 0.000013724 8 1 0.000009049 -0.000088964 0.000076818 9 1 -0.000023161 -0.000003063 -0.000048114 10 6 0.000000116 0.000014113 0.000014988 11 1 0.000009450 0.000088807 0.000076088 12 1 -0.000023697 0.000003541 -0.000048086 13 6 0.000038950 0.000063904 0.000006746 14 1 -0.000015947 0.000007305 0.000024687 15 6 -0.000350526 0.000045828 -0.000025909 16 1 0.000034270 0.000006013 0.000011576 17 6 0.000039934 -0.000065395 0.000006330 18 1 -0.000016174 -0.000007441 0.000024984 19 8 0.000163308 -0.000155956 0.000205681 20 6 0.000089136 0.000000124 -0.000594169 21 1 -0.000069339 -0.000000019 -0.000028500 22 1 -0.000192629 -0.000000309 -0.000108707 23 8 0.000161281 0.000156493 0.000206420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594169 RMS 0.000131735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319373 RMS 0.000061440 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 --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01401 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 0.05028 0.05274 Eigenvalues --- 0.05284 0.05446 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08867 0.09322 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15475 0.16218 Eigenvalues --- 0.16904 0.18873 0.22981 0.23901 0.25512 Eigenvalues --- 0.26024 0.27568 0.28223 0.29809 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33972 0.35162 Eigenvalues --- 0.35182 0.36041 0.36144 0.38802 0.38924 Eigenvalues --- 0.40701 0.40971 0.43200 Eigenvectors required to have negative eigenvalues: R7 R1 D27 D32 D43 1 -0.56340 -0.56340 0.17298 -0.17292 -0.14699 D48 R6 D25 D29 D24 1 0.14694 0.13291 0.11393 -0.11390 -0.10521 RFO step: Lambda0=2.364083143D-06 Lambda=-7.88665724D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185829 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37965 0.00023 0.00000 -0.00231 -0.00231 4.37734 R2 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R3 2.86295 -0.00004 0.00000 0.00026 0.00026 2.86321 R4 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62015 R5 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R6 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R7 4.37971 0.00024 0.00000 -0.00244 -0.00244 4.37727 R8 2.63235 -0.00001 0.00000 -0.00017 -0.00016 2.63219 R9 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R10 2.63235 -0.00001 0.00000 -0.00018 -0.00017 2.63218 R11 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R12 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R13 2.94499 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R14 4.42341 0.00003 0.00000 0.01178 0.01178 4.43519 R15 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R16 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R17 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R18 4.42353 0.00003 0.00000 0.01162 0.01162 4.43515 R19 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R20 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R21 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R22 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R23 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R24 2.69274 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R25 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R26 2.07628 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.69274 -0.00032 0.00000 -0.00112 -0.00112 2.69163 A1 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A2 1.63417 -0.00006 0.00000 0.00082 0.00082 1.63498 A3 1.72695 0.00007 0.00000 0.00045 0.00045 1.72741 A4 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A5 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 A6 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09902 A7 2.21948 0.00003 0.00000 -0.00102 -0.00102 2.21846 A8 1.54499 -0.00007 0.00000 -0.00029 -0.00029 1.54469 A9 1.99489 -0.00001 0.00000 -0.00016 -0.00016 1.99473 A10 1.86429 -0.00002 0.00000 -0.00003 -0.00003 1.86426 A11 1.90250 -0.00002 0.00000 -0.00027 -0.00027 1.90223 A12 1.86184 0.00011 0.00000 0.00299 0.00299 1.86483 A13 1.86431 -0.00002 0.00000 -0.00006 -0.00006 1.86425 A14 1.54503 -0.00007 0.00000 -0.00035 -0.00036 1.54467 A15 1.86180 0.00011 0.00000 0.00302 0.00301 1.86482 A16 2.21947 0.00003 0.00000 -0.00100 -0.00100 2.21847 A17 1.90250 -0.00002 0.00000 -0.00025 -0.00025 1.90224 A18 1.99489 -0.00001 0.00000 -0.00015 -0.00015 1.99473 A19 1.90987 0.00000 0.00000 0.00061 0.00062 1.91048 A20 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A21 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A22 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A23 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A24 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A25 2.15481 0.00002 0.00000 0.00103 0.00102 2.15583 A26 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94903 A27 1.90713 -0.00001 0.00000 0.00026 0.00026 1.90739 A28 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A29 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A30 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A31 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A32 2.15477 0.00002 0.00000 0.00108 0.00108 2.15585 A33 2.09926 0.00001 0.00000 0.00009 0.00009 2.09934 A34 2.06774 -0.00002 0.00000 -0.00021 -0.00021 2.06752 A35 2.09016 0.00002 0.00000 0.00029 0.00029 2.09046 A36 1.63414 -0.00006 0.00000 0.00086 0.00086 1.63500 A37 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A38 1.72696 0.00007 0.00000 0.00047 0.00047 1.72743 A39 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A40 2.09935 0.00002 0.00000 -0.00033 -0.00033 2.09901 A41 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08072 A42 2.06774 -0.00002 0.00000 -0.00023 -0.00023 2.06752 A43 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A44 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A45 1.86547 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A46 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91617 A47 1.91909 -0.00013 0.00000 -0.00110 -0.00110 1.91799 A48 1.87365 0.00017 0.00000 0.00067 0.00067 1.87431 A49 1.91991 0.00011 0.00000 0.00077 0.00077 1.92068 A50 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91617 A51 1.91909 -0.00013 0.00000 -0.00110 -0.00110 1.91799 A52 1.06123 -0.00005 0.00000 -0.00403 -0.00402 1.05721 A53 1.82260 0.00011 0.00000 0.00105 0.00104 1.82364 A54 1.82257 0.00011 0.00000 0.00108 0.00108 1.82365 A55 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 D1 -3.11344 -0.00001 0.00000 -0.00024 -0.00024 -3.11368 D2 -0.86938 -0.00001 0.00000 -0.00145 -0.00145 -0.87083 D3 1.13704 -0.00003 0.00000 -0.00139 -0.00139 1.13565 D4 1.13305 0.00002 0.00000 -0.00008 -0.00008 1.13297 D5 -2.90608 0.00002 0.00000 -0.00129 -0.00129 -2.90737 D6 -0.89966 0.00000 0.00000 -0.00123 -0.00123 -0.90089 D7 -0.98636 0.00000 0.00000 -0.00001 -0.00001 -0.98637 D8 1.25770 0.00000 0.00000 -0.00122 -0.00122 1.25648 D9 -3.01906 -0.00002 0.00000 -0.00116 -0.00116 -3.02023 D10 0.95847 -0.00006 0.00000 -0.00042 -0.00043 0.95804 D11 2.95491 -0.00003 0.00000 0.00021 0.00021 2.95512 D12 -1.22288 -0.00005 0.00000 0.00030 0.00030 -1.22258 D13 -0.83065 -0.00001 0.00000 -0.00128 -0.00128 -0.83193 D14 1.16579 0.00002 0.00000 -0.00065 -0.00065 1.16514 D15 -3.01200 0.00001 0.00000 -0.00056 -0.00056 -3.01256 D16 2.74854 -0.00001 0.00000 0.00055 0.00055 2.74908 D17 -1.53821 0.00002 0.00000 0.00118 0.00118 -1.53703 D18 0.56719 0.00000 0.00000 0.00127 0.00127 0.56845 D19 -1.75898 -0.00003 0.00000 -0.00096 -0.00096 -1.75994 D20 1.13894 -0.00002 0.00000 -0.00016 -0.00016 1.13878 D21 0.09829 -0.00001 0.00000 -0.00014 -0.00014 0.09815 D22 2.99621 0.00000 0.00000 0.00066 0.00065 2.99687 D23 2.78646 0.00000 0.00000 -0.00213 -0.00213 2.78433 D24 -0.59880 0.00001 0.00000 -0.00133 -0.00133 -0.60014 D25 1.76739 -0.00010 0.00000 -0.00092 -0.00092 1.76646 D26 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D27 -2.51033 0.00001 0.00000 0.00244 0.00244 -2.50789 D28 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D29 -1.76738 0.00010 0.00000 0.00095 0.00095 -1.76643 D30 2.00551 0.00011 0.00000 0.00333 0.00333 2.00883 D31 -2.00547 -0.00011 0.00000 -0.00338 -0.00338 -2.00885 D32 2.51029 -0.00001 0.00000 -0.00239 -0.00239 2.50790 D33 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D34 2.90601 -0.00002 0.00000 0.00136 0.00136 2.90737 D35 0.86932 0.00001 0.00000 0.00152 0.00152 0.87084 D36 -1.25776 0.00000 0.00000 0.00129 0.00129 -1.25647 D37 -1.13312 -0.00002 0.00000 0.00015 0.00016 -1.13296 D38 3.11338 0.00001 0.00000 0.00031 0.00031 3.11369 D39 0.98629 0.00000 0.00000 0.00008 0.00008 0.98638 D40 0.89960 0.00000 0.00000 0.00129 0.00129 0.90089 D41 -1.13709 0.00003 0.00000 0.00145 0.00145 -1.13564 D42 3.01901 0.00002 0.00000 0.00122 0.00122 3.02023 D43 2.69896 -0.00004 0.00000 -0.00289 -0.00289 2.69607 D44 0.09955 -0.00005 0.00000 -0.00045 -0.00045 0.09910 D45 -1.90755 -0.00008 0.00000 -0.00183 -0.00183 -1.90938 D46 1.90755 0.00008 0.00000 0.00184 0.00184 1.90939 D47 -0.09955 0.00005 0.00000 0.00047 0.00047 -0.09908 D48 -2.69893 0.00004 0.00000 0.00284 0.00284 -2.69609 D49 -1.77935 0.00005 0.00000 0.00534 0.00534 -1.77401 D50 2.48438 0.00004 0.00000 0.00509 0.00509 2.48947 D51 0.41234 0.00004 0.00000 0.00499 0.00499 0.41733 D52 2.15937 -0.00001 0.00000 0.00008 0.00008 2.15946 D53 -2.08974 0.00001 0.00000 0.00022 0.00022 -2.08953 D54 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D55 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D56 2.03405 0.00002 0.00000 0.00016 0.00016 2.03421 D57 -2.15941 0.00001 0.00000 -0.00003 -0.00003 -2.15944 D58 -2.03410 -0.00002 0.00000 -0.00010 -0.00010 -2.03419 D59 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D60 2.08970 -0.00001 0.00000 -0.00015 -0.00015 2.08954 D61 -0.44632 -0.00004 0.00000 -0.00507 -0.00507 -0.45139 D62 1.27596 0.00002 0.00000 -0.00507 -0.00507 1.27089 D63 -0.41229 -0.00004 0.00000 -0.00506 -0.00506 -0.41736 D64 -2.48433 -0.00004 0.00000 -0.00516 -0.00516 -2.48949 D65 1.77939 -0.00005 0.00000 -0.00541 -0.00541 1.77399 D66 1.22290 0.00005 0.00000 -0.00031 -0.00031 1.22259 D67 3.01200 -0.00001 0.00000 0.00057 0.00057 3.01258 D68 -0.56715 0.00000 0.00000 -0.00132 -0.00132 -0.56847 D69 -0.95844 0.00006 0.00000 0.00041 0.00041 -0.95804 D70 0.83065 0.00001 0.00000 0.00129 0.00129 0.83195 D71 -2.74850 0.00001 0.00000 -0.00060 -0.00060 -2.74910 D72 -2.95488 0.00003 0.00000 -0.00023 -0.00023 -2.95511 D73 -1.16578 -0.00002 0.00000 0.00066 0.00066 -1.16513 D74 1.53825 -0.00002 0.00000 -0.00124 -0.00124 1.53701 D75 0.44630 0.00004 0.00000 0.00511 0.00511 0.45140 D76 -1.27604 -0.00002 0.00000 0.00517 0.00517 -1.27087 D77 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D78 -2.89922 -0.00001 0.00000 -0.00077 -0.00077 -2.89999 D79 2.89923 0.00001 0.00000 0.00075 0.00074 2.89997 D80 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D81 -1.13893 0.00002 0.00000 0.00015 0.00015 -1.13878 D82 1.75899 0.00003 0.00000 0.00094 0.00094 1.75992 D83 0.59879 -0.00001 0.00000 0.00137 0.00137 0.60016 D84 -2.78648 0.00000 0.00000 0.00216 0.00216 -2.78432 D85 -2.99619 0.00000 0.00000 -0.00069 -0.00069 -2.99688 D86 -0.09828 0.00001 0.00000 0.00010 0.00010 -0.09818 D87 2.24082 0.00002 0.00000 0.00039 0.00039 2.24121 D88 -1.92801 0.00007 0.00000 0.00089 0.00089 -1.92712 D89 0.15931 -0.00006 0.00000 -0.00065 -0.00065 0.15865 D90 0.47988 0.00003 0.00000 0.00166 0.00166 0.48155 D91 1.57954 0.00001 0.00000 -0.00221 -0.00221 1.57734 D92 2.59177 0.00001 0.00000 0.00192 0.00191 2.59369 D93 -2.59175 -0.00001 0.00000 -0.00196 -0.00196 -2.59371 D94 -1.57952 -0.00001 0.00000 0.00217 0.00217 -1.57735 D95 -0.47986 -0.00003 0.00000 -0.00170 -0.00170 -0.48156 D96 -0.15931 0.00006 0.00000 0.00064 0.00065 -0.15866 D97 -2.24082 -0.00002 0.00000 -0.00040 -0.00040 -2.24122 D98 1.92801 -0.00007 0.00000 -0.00090 -0.00090 1.92711 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009791 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.761207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362971 -0.237651 0.015300 2 6 0 1.553505 -2.296827 -1.100067 3 1 0 1.274046 -2.946649 -1.912579 4 6 0 1.553582 -0.907636 -1.099873 5 1 0 1.274173 -0.257545 -1.912185 6 1 0 -0.261189 0.842604 -0.078392 7 6 0 0.084954 -0.823405 1.338899 8 1 0 1.068227 -0.418928 1.602986 9 1 0 -0.603422 -0.460562 2.114798 10 6 0 0.084885 -2.381599 1.338670 11 1 0 1.068121 -2.786240 1.602647 12 1 0 -0.603529 -2.744609 2.114456 13 6 0 -1.305282 -0.898242 -0.758085 14 1 0 -1.870887 -0.357674 -1.514576 15 6 0 -0.363082 -2.966929 0.014896 16 1 0 -0.261403 -4.047167 -0.079101 17 6 0 -1.305347 -2.306032 -0.758289 18 1 0 -1.871001 -2.846330 -1.514936 19 8 0 2.636286 -0.454541 -0.349809 20 6 0 3.243782 -1.602508 0.234906 21 1 0 4.320827 -1.602526 0.021380 22 1 0 3.075071 -1.602659 1.320525 23 8 0 2.636178 -2.750245 -0.350145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.026075 0.000000 3 H 3.706105 1.077284 0.000000 4 C 2.316391 1.389190 2.212737 0.000000 5 H 2.528999 2.212743 2.689104 1.077284 0.000000 6 H 1.089077 3.767354 4.481029 2.720323 2.632577 7 C 1.515143 3.205646 4.061307 2.848082 3.507704 8 H 2.145213 3.326935 4.334851 2.789238 3.524895 9 H 2.124946 4.284806 5.091687 3.897005 4.447827 10 C 2.558983 2.848065 3.507707 3.205640 4.061289 11 H 3.326109 2.789227 3.524905 3.326926 4.334836 12 H 3.278592 3.896982 4.447823 4.284800 5.091669 13 C 1.386526 3.200883 3.490238 2.879238 2.897590 14 H 2.151449 3.957094 4.092896 3.493054 3.171674 15 C 2.729278 2.316352 2.528984 3.026053 3.706077 16 H 3.812039 2.720285 2.632563 3.767333 4.481007 17 C 2.400981 2.879224 2.897593 3.200885 3.490229 18 H 3.379494 3.493037 3.171672 3.957092 4.092888 19 O 3.029173 2.264800 3.241689 1.392888 2.082109 20 C 3.862607 2.263022 3.209092 2.263020 3.209095 21 H 4.878615 3.065578 3.850940 3.065571 3.850941 22 H 3.922626 2.942159 3.937381 2.942161 3.937383 23 O 3.929577 1.392893 2.082109 2.264798 3.241694 6 7 8 9 10 6 H 0.000000 7 C 2.214523 0.000000 8 H 2.487134 1.095523 0.000000 9 H 2.573994 1.098879 1.748741 0.000000 10 C 3.538829 1.558193 2.211086 2.183237 0.000000 11 H 4.214435 2.211086 2.367312 2.909490 1.095523 12 H 4.218279 2.183237 2.909496 2.284048 1.098879 13 C 2.140715 2.517081 3.382003 2.989587 2.920496 14 H 2.468688 3.490635 4.285012 3.845700 4.007783 15 C 3.812037 2.558987 3.326107 3.278602 1.515145 16 H 4.889771 3.538831 4.214433 4.218282 2.214522 17 C 3.386212 2.920499 3.843259 3.486128 2.517080 18 H 4.273568 4.007786 4.924711 4.524777 3.490635 19 O 3.186159 3.081735 2.504692 4.070630 3.615821 20 C 4.285037 3.435694 2.829407 4.431592 3.435682 21 H 5.194563 4.503943 3.805494 5.471262 4.503933 22 H 4.366567 3.090044 2.347003 3.932755 3.090031 23 O 4.623542 3.615843 3.421729 4.670503 3.081735 11 12 13 14 15 11 H 0.000000 12 H 1.748741 0.000000 13 C 3.843258 3.486119 0.000000 14 H 4.924711 4.524768 1.088302 0.000000 15 C 2.145214 2.124946 2.400980 3.379493 0.000000 16 H 2.487136 2.573985 3.386212 4.273569 1.089077 17 C 3.382007 2.989576 1.407789 2.165157 1.386529 18 H 4.285017 3.845688 2.165157 2.488656 2.151452 19 O 3.421703 4.670484 3.987420 4.656250 3.929543 20 C 2.829388 4.431581 4.709141 5.547084 3.862579 21 H 3.805480 5.471253 5.723346 6.499703 4.878590 22 H 2.346978 3.932744 4.899420 5.835262 3.922601 23 O 2.504695 4.070626 4.373950 5.233920 3.029153 16 17 18 19 20 16 H 0.000000 17 C 2.140717 0.000000 18 H 2.468692 1.088301 0.000000 19 O 4.623510 4.373939 5.233909 0.000000 20 C 4.285006 4.709136 5.547075 1.424350 0.000000 21 H 5.194535 5.723341 6.499696 2.072036 1.098007 22 H 4.366535 4.899415 5.835253 2.073819 1.098650 23 O 3.186133 3.987421 4.656246 2.295704 1.424348 21 22 23 21 H 0.000000 22 H 1.799913 0.000000 23 O 2.072036 2.073818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194303 -1.364639 0.078561 2 6 0 -0.758494 0.694616 -0.971766 3 1 0 -0.506388 1.344588 -1.793058 4 6 0 -0.758495 -0.694575 -0.971801 5 1 0 -0.506367 -1.344516 -1.793109 6 1 0 1.089499 -2.444883 -0.011856 7 6 0 0.790850 -0.779128 1.416493 8 1 0 -0.183025 -1.183704 1.713238 9 1 0 1.504799 -1.142062 2.168884 10 6 0 0.790834 0.779065 1.416523 11 1 0 -0.183047 1.183608 1.713292 12 1 0 1.504782 1.141985 2.168921 13 6 0 2.110198 -0.703867 -0.725785 14 1 0 2.650222 -1.244279 -1.500852 15 6 0 1.194264 1.364639 0.078610 16 1 0 1.089446 2.444887 -0.011753 17 6 0 2.110186 0.703922 -0.725755 18 1 0 2.650200 1.244377 -1.500800 19 8 0 -1.815495 -1.147854 -0.186036 20 6 0 -2.403160 -0.000017 0.418856 21 1 0 -3.486741 -0.000023 0.241457 22 1 0 -2.198248 -0.000037 1.498227 23 8 0 -1.815512 1.147850 -0.185990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100676 1.0129531 0.9488494 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 650.5597946106 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\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000345 -0.000005 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) = -500.488668694 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 -0.000102718 -0.000009814 0.000022741 2 6 0.000054530 0.000130439 -0.000035072 3 1 -0.000023294 -0.000017874 0.000031879 4 6 0.000052757 -0.000130156 -0.000033755 5 1 -0.000023224 0.000017841 0.000031631 6 1 0.000027993 -0.000005802 -0.000013977 7 6 0.000006165 0.000002198 -0.000035873 8 1 -0.000002893 -0.000010072 0.000046550 9 1 -0.000011955 0.000000384 -0.000006326 10 6 0.000006369 -0.000002539 -0.000035779 11 1 -0.000003085 0.000009974 0.000046590 12 1 -0.000012014 -0.000000351 -0.000006251 13 6 0.000032261 0.000052194 0.000004885 14 1 -0.000004789 0.000004358 0.000008016 15 6 -0.000103909 0.000010620 0.000023221 16 1 0.000028177 0.000005805 -0.000014227 17 6 0.000033548 -0.000052773 0.000004996 18 1 -0.000004774 -0.000004436 0.000008003 19 8 -0.000011563 0.000069827 -0.000020512 20 6 0.000095164 0.000000106 -0.000002240 21 1 -0.000002998 -0.000000125 -0.000014811 22 1 -0.000016852 0.000000247 0.000010795 23 8 -0.000012896 -0.000070051 -0.000020484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130439 RMS 0.000039306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049506 RMS 0.000012847 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 --- -0.04021 0.00052 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01440 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09330 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15475 0.16190 Eigenvalues --- 0.16905 0.18890 0.23024 0.23902 0.25514 Eigenvalues --- 0.26021 0.27564 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32064 0.33287 0.33983 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40701 0.40979 0.43195 Eigenvectors required to have negative eigenvalues: R1 R7 D32 D27 D48 1 -0.56696 -0.56646 -0.16918 0.16916 0.14596 D43 R6 D29 D25 D24 1 -0.14590 0.13201 -0.11789 0.11786 -0.10471 RFO step: Lambda0=2.235782222D-07 Lambda=-9.60832998D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113302 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37734 0.00004 0.00000 -0.00186 -0.00186 4.37548 R2 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R3 2.86321 -0.00001 0.00000 -0.00005 -0.00005 2.86316 R4 2.62015 -0.00004 0.00000 0.00019 0.00019 2.62034 R5 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R6 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R7 4.37727 0.00004 0.00000 -0.00146 -0.00146 4.37581 R8 2.63219 0.00002 0.00000 0.00003 0.00003 2.63221 R9 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R10 2.63218 0.00002 0.00000 0.00007 0.00007 2.63225 R11 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R12 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R13 2.94456 -0.00001 0.00000 -0.00006 -0.00007 2.94449 R14 4.43519 0.00001 0.00000 0.00831 0.00831 4.44350 R15 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R16 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R17 2.86321 -0.00001 0.00000 -0.00007 -0.00007 2.86314 R18 4.43515 0.00001 0.00000 0.00831 0.00831 4.44345 R19 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R20 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R21 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R22 2.62016 -0.00004 0.00000 0.00016 0.00016 2.62032 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.69163 0.00003 0.00000 0.00032 0.00032 2.69195 R25 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R26 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R27 2.69163 0.00003 0.00000 0.00034 0.00034 2.69197 A1 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A2 1.63498 0.00000 0.00000 0.00094 0.00094 1.63593 A3 1.72741 0.00000 0.00000 -0.00001 -0.00001 1.72740 A4 2.01639 0.00000 0.00000 0.00002 0.00002 2.01641 A5 2.08072 0.00000 0.00000 0.00013 0.00013 2.08085 A6 2.09902 0.00000 0.00000 -0.00035 -0.00035 2.09866 A7 2.21846 0.00001 0.00000 0.00002 0.00002 2.21848 A8 1.54469 -0.00002 0.00000 -0.00058 -0.00058 1.54412 A9 1.99473 -0.00002 0.00000 -0.00018 -0.00018 1.99454 A10 1.86426 0.00000 0.00000 0.00001 0.00001 1.86427 A11 1.90223 0.00002 0.00000 0.00011 0.00011 1.90235 A12 1.86483 0.00000 0.00000 0.00071 0.00071 1.86554 A13 1.86425 0.00000 0.00000 0.00010 0.00010 1.86435 A14 1.54467 -0.00002 0.00000 -0.00045 -0.00045 1.54422 A15 1.86482 0.00000 0.00000 0.00075 0.00075 1.86557 A16 2.21847 0.00001 0.00000 -0.00005 -0.00005 2.21842 A17 1.90224 0.00002 0.00000 0.00007 0.00007 1.90231 A18 1.99473 -0.00002 0.00000 -0.00023 -0.00023 1.99451 A19 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A20 1.87966 -0.00001 0.00000 -0.00026 -0.00026 1.87940 A21 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A22 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84425 A23 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A24 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A25 2.15583 0.00001 0.00000 0.00000 -0.00001 2.15583 A26 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94890 A27 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A28 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96752 A29 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84425 A30 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A31 1.87965 -0.00001 0.00000 -0.00024 -0.00024 1.87941 A32 2.15585 0.00001 0.00000 0.00002 0.00001 2.15586 A33 2.09934 0.00000 0.00000 0.00005 0.00005 2.09939 A34 2.06752 0.00000 0.00000 -0.00013 -0.00013 2.06739 A35 2.09046 0.00001 0.00000 0.00009 0.00009 2.09054 A36 1.63500 0.00000 0.00000 0.00086 0.00086 1.63586 A37 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A38 1.72743 0.00000 0.00000 -0.00009 -0.00009 1.72733 A39 2.01638 0.00000 0.00000 0.00004 0.00004 2.01642 A40 2.09901 0.00000 0.00000 -0.00031 -0.00031 2.09870 A41 2.08072 0.00000 0.00000 0.00015 0.00015 2.08086 A42 2.06752 0.00000 0.00000 -0.00010 -0.00010 2.06741 A43 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A44 2.09935 0.00000 0.00000 0.00004 0.00004 2.09938 A45 1.86546 -0.00001 0.00000 0.00001 0.00001 1.86546 A46 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A47 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 A48 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A49 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A50 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A51 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91789 A52 1.05721 -0.00001 0.00000 -0.00234 -0.00234 1.05487 A53 1.82364 0.00001 0.00000 -0.00009 -0.00009 1.82355 A54 1.82365 0.00001 0.00000 -0.00011 -0.00011 1.82354 A55 1.86546 -0.00001 0.00000 0.00000 0.00000 1.86546 D1 -3.11368 0.00000 0.00000 -0.00013 -0.00013 -3.11381 D2 -0.87083 0.00001 0.00000 -0.00032 -0.00032 -0.87115 D3 1.13565 -0.00002 0.00000 -0.00062 -0.00062 1.13503 D4 1.13297 0.00000 0.00000 -0.00028 -0.00028 1.13268 D5 -2.90737 0.00001 0.00000 -0.00048 -0.00048 -2.90785 D6 -0.90089 -0.00002 0.00000 -0.00078 -0.00078 -0.90166 D7 -0.98637 0.00000 0.00000 -0.00013 -0.00013 -0.98651 D8 1.25648 0.00000 0.00000 -0.00033 -0.00033 1.25615 D9 -3.02023 -0.00002 0.00000 -0.00063 -0.00063 -3.02085 D10 0.95804 0.00000 0.00000 0.00073 0.00073 0.95877 D11 2.95512 0.00000 0.00000 0.00083 0.00083 2.95595 D12 -1.22258 0.00000 0.00000 0.00048 0.00048 -1.22210 D13 -0.83193 0.00001 0.00000 0.00080 0.00080 -0.83114 D14 1.16514 0.00001 0.00000 0.00090 0.00090 1.16604 D15 -3.01256 0.00001 0.00000 0.00055 0.00055 -3.01201 D16 2.74908 0.00000 0.00000 0.00123 0.00123 2.75031 D17 -1.53703 0.00000 0.00000 0.00133 0.00133 -1.53570 D18 0.56845 0.00000 0.00000 0.00098 0.00099 0.56944 D19 -1.75994 0.00000 0.00000 -0.00002 -0.00002 -1.75996 D20 1.13878 0.00000 0.00000 0.00002 0.00002 1.13880 D21 0.09815 -0.00001 0.00000 -0.00056 -0.00056 0.09759 D22 2.99687 -0.00001 0.00000 -0.00052 -0.00052 2.99635 D23 2.78433 0.00000 0.00000 -0.00104 -0.00104 2.78329 D24 -0.60014 0.00000 0.00000 -0.00100 -0.00100 -0.60114 D25 1.76646 -0.00002 0.00000 -0.00075 -0.00075 1.76571 D26 0.00003 0.00000 0.00000 -0.00021 -0.00021 -0.00018 D27 -2.50789 -0.00001 0.00000 0.00021 0.00021 -2.50768 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.76643 0.00002 0.00000 0.00053 0.00053 -1.76590 D30 2.00883 0.00001 0.00000 0.00096 0.00096 2.00979 D31 -2.00885 -0.00001 0.00000 -0.00090 -0.00090 -2.00975 D32 2.50790 0.00001 0.00000 -0.00036 -0.00036 2.50754 D33 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00005 D34 2.90737 -0.00001 0.00000 0.00045 0.00045 2.90783 D35 0.87084 -0.00001 0.00000 0.00030 0.00030 0.87114 D36 -1.25647 0.00000 0.00000 0.00031 0.00031 -1.25616 D37 -1.13296 0.00000 0.00000 0.00027 0.00027 -1.13269 D38 3.11369 0.00000 0.00000 0.00011 0.00011 3.11380 D39 0.98638 0.00000 0.00000 0.00013 0.00013 0.98650 D40 0.90089 0.00002 0.00000 0.00075 0.00075 0.90165 D41 -1.13564 0.00002 0.00000 0.00060 0.00060 -1.13504 D42 3.02023 0.00002 0.00000 0.00061 0.00061 3.02084 D43 2.69607 0.00002 0.00000 -0.00071 -0.00070 2.69537 D44 0.09910 0.00000 0.00000 -0.00064 -0.00064 0.09846 D45 -1.90938 -0.00001 0.00000 -0.00109 -0.00109 -1.91046 D46 1.90939 0.00001 0.00000 0.00108 0.00108 1.91047 D47 -0.09908 0.00000 0.00000 0.00054 0.00054 -0.09853 D48 -2.69609 -0.00002 0.00000 0.00085 0.00085 -2.69523 D49 -1.77401 0.00001 0.00000 0.00333 0.00333 -1.77068 D50 2.48947 0.00001 0.00000 0.00337 0.00337 2.49283 D51 0.41733 0.00001 0.00000 0.00362 0.00362 0.42095 D52 2.15946 0.00001 0.00000 0.00058 0.00058 2.16004 D53 -2.08953 0.00001 0.00000 0.00033 0.00033 -2.08919 D54 0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00008 D55 0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00008 D56 2.03421 0.00000 0.00000 -0.00034 -0.00034 2.03388 D57 -2.15944 -0.00001 0.00000 -0.00076 -0.00076 -2.16020 D58 -2.03419 0.00000 0.00000 0.00015 0.00015 -2.03405 D59 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00009 D60 2.08954 -0.00001 0.00000 -0.00052 -0.00052 2.08902 D61 -0.45139 -0.00001 0.00000 -0.00361 -0.00360 -0.45500 D62 1.27089 -0.00001 0.00000 -0.00409 -0.00409 1.26680 D63 -0.41736 -0.00001 0.00000 -0.00348 -0.00348 -0.42084 D64 -2.48949 -0.00001 0.00000 -0.00322 -0.00322 -2.49271 D65 1.77399 -0.00001 0.00000 -0.00320 -0.00320 1.77079 D66 1.22259 0.00000 0.00000 -0.00046 -0.00046 1.22213 D67 3.01258 -0.00001 0.00000 -0.00057 -0.00057 3.01200 D68 -0.56847 0.00000 0.00000 -0.00082 -0.00082 -0.56929 D69 -0.95804 0.00000 0.00000 -0.00071 -0.00071 -0.95874 D70 0.83195 -0.00001 0.00000 -0.00082 -0.00082 0.83113 D71 -2.74910 0.00000 0.00000 -0.00107 -0.00107 -2.75017 D72 -2.95511 0.00000 0.00000 -0.00081 -0.00081 -2.95591 D73 -1.16513 -0.00001 0.00000 -0.00092 -0.00092 -1.16604 D74 1.53701 0.00000 0.00000 -0.00116 -0.00116 1.53585 D75 0.45140 0.00001 0.00000 0.00354 0.00354 0.45495 D76 -1.27087 0.00001 0.00000 0.00400 0.00400 -1.26687 D77 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00004 D78 -2.89999 0.00000 0.00000 -0.00003 -0.00003 -2.90002 D79 2.89997 0.00000 0.00000 0.00009 0.00009 2.90006 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -1.13878 0.00000 0.00000 0.00000 0.00000 -1.13878 D82 1.75992 0.00000 0.00000 0.00009 0.00009 1.76002 D83 0.60016 0.00000 0.00000 0.00088 0.00088 0.60104 D84 -2.78432 0.00000 0.00000 0.00098 0.00098 -2.78335 D85 -2.99688 0.00001 0.00000 0.00059 0.00059 -2.99629 D86 -0.09818 0.00001 0.00000 0.00069 0.00069 -0.09749 D87 2.24121 0.00000 0.00000 -0.00098 -0.00098 2.24023 D88 -1.92712 0.00002 0.00000 -0.00077 -0.00077 -1.92790 D89 0.15865 0.00000 0.00000 -0.00094 -0.00094 0.15771 D90 0.48155 -0.00001 0.00000 0.00118 0.00118 0.48273 D91 1.57734 -0.00001 0.00000 -0.00129 -0.00129 1.57605 D92 2.59369 0.00000 0.00000 0.00125 0.00125 2.59494 D93 -2.59371 0.00000 0.00000 -0.00122 -0.00122 -2.59493 D94 -1.57735 0.00001 0.00000 0.00129 0.00129 -1.57606 D95 -0.48156 0.00001 0.00000 -0.00118 -0.00118 -0.48274 D96 -0.15866 0.00000 0.00000 0.00098 0.00098 -0.15768 D97 -2.24122 0.00000 0.00000 0.00102 0.00102 -2.24020 D98 1.92711 -0.00002 0.00000 0.00082 0.00082 1.92793 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006270 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-3.686240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362484 -0.237785 0.015290 2 6 0 1.553297 -2.296818 -1.099460 3 1 0 1.273334 -2.946637 -1.911780 4 6 0 1.553317 -0.907601 -1.099227 5 1 0 1.273508 -0.257547 -1.911419 6 1 0 -0.260118 0.842393 -0.078566 7 6 0 0.083891 -0.823440 1.339426 8 1 0 1.066746 -0.419101 1.605341 9 1 0 -0.605764 -0.460702 2.114254 10 6 0 0.083822 -2.381599 1.339208 11 1 0 1.066663 -2.786104 1.604930 12 1 0 -0.605797 -2.744491 2.113999 13 6 0 -1.304835 -0.898257 -0.758328 14 1 0 -1.870321 -0.357606 -1.514843 15 6 0 -0.362709 -2.966836 0.014949 16 1 0 -0.260447 -4.046994 -0.079240 17 6 0 -1.304923 -2.306013 -0.758517 18 1 0 -1.870479 -2.846388 -1.515180 19 8 0 2.636662 -0.454379 -0.350096 20 6 0 3.245297 -1.602482 0.233584 21 1 0 4.321939 -1.602498 0.018062 22 1 0 3.078358 -1.602649 1.319486 23 8 0 2.636567 -2.750363 -0.350450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.025311 0.000000 3 H 3.705048 1.077269 0.000000 4 C 2.315404 1.389218 2.212759 0.000000 5 H 2.527661 2.212732 2.689090 1.077273 0.000000 6 H 1.089069 3.766344 4.479833 2.718965 2.630822 7 C 1.515117 3.205957 4.061167 2.848390 3.507623 8 H 2.145656 3.328438 4.336042 2.791070 3.526535 9 H 2.124741 4.284953 5.091152 3.897154 4.447356 10 C 2.558884 2.848446 3.507582 3.205940 4.061222 11 H 3.326161 2.791046 3.526434 3.328374 4.336023 12 H 3.278316 3.897232 4.447347 4.284946 5.091234 13 C 1.386627 3.200197 3.489021 2.878425 2.896201 14 H 2.151566 3.956545 4.091847 3.492352 3.170322 15 C 2.729052 2.315580 2.527712 3.025392 3.705178 16 H 3.811748 2.719123 2.630869 3.766418 4.479933 17 C 2.400945 2.878497 2.896174 3.200183 3.489083 18 H 3.379526 3.492433 3.170315 3.956550 4.091913 19 O 3.029076 2.264908 3.241739 1.392927 2.081985 20 C 3.863436 2.263178 3.209046 2.263194 3.209025 21 H 4.879167 3.065340 3.850323 3.065369 3.850289 22 H 3.924688 2.942615 3.937702 2.942621 3.937707 23 O 3.929520 1.392908 2.081989 2.264922 3.241710 6 7 8 9 10 6 H 0.000000 7 C 2.214508 0.000000 8 H 2.487465 1.095539 0.000000 9 H 2.574099 1.098891 1.748717 0.000000 10 C 3.538715 1.558159 2.210965 2.183133 0.000000 11 H 4.214320 2.210968 2.367002 2.909281 1.095540 12 H 4.218124 2.183132 2.909221 2.283789 1.098892 13 C 2.140881 2.516889 3.382443 2.988626 2.920330 14 H 2.468935 3.490387 4.285521 3.844487 4.007596 15 C 3.811758 2.558875 3.326206 3.278242 1.515110 16 H 4.889387 3.538712 4.214364 4.218075 2.214511 17 C 3.386209 2.920307 3.843576 3.485228 2.516898 18 H 4.273666 4.007574 4.925105 4.523692 3.490394 19 O 3.185386 3.083396 2.507911 4.072639 3.617309 20 C 4.285183 3.438645 2.833407 4.435229 3.438656 21 H 5.194427 4.507103 3.810008 5.475397 4.507112 22 H 4.367860 3.094252 2.351400 3.938077 3.094252 23 O 4.623051 3.617301 3.424067 4.672261 3.083414 11 12 13 14 15 11 H 0.000000 12 H 1.748715 0.000000 13 C 3.843560 3.485326 0.000000 14 H 4.925085 4.523797 1.088298 0.000000 15 C 2.145649 2.124745 2.400953 3.379532 0.000000 16 H 2.487468 2.574118 3.386215 4.273668 1.089069 17 C 3.382424 2.988711 1.407756 2.165178 1.386616 18 H 4.285501 3.844573 2.165176 2.488782 2.151550 19 O 3.424028 4.672250 3.987365 4.656060 3.929622 20 C 2.833373 4.435208 4.709939 5.547636 3.863545 21 H 3.809973 5.475370 5.723576 6.499510 4.879278 22 H 2.351374 3.938026 4.901618 5.837206 3.924764 23 O 2.507866 4.072649 4.373935 5.233845 3.029197 16 17 18 19 20 16 H 0.000000 17 C 2.140879 0.000000 18 H 2.468923 1.088299 0.000000 19 O 4.623147 4.373952 5.233875 0.000000 20 C 4.285294 4.709960 5.547670 1.424521 0.000000 21 H 5.194544 5.723599 6.499548 2.072167 1.098001 22 H 4.367938 4.901629 5.837225 2.073915 1.098660 23 O 3.185514 3.987394 4.656101 2.295984 1.424528 21 22 23 21 H 0.000000 22 H 1.800055 0.000000 23 O 2.072166 2.073913 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193922 -1.364522 0.078221 2 6 0 -0.758524 0.694551 -0.970911 3 1 0 -0.506214 1.344450 -1.792178 4 6 0 -0.758498 -0.694667 -0.970801 5 1 0 -0.506302 -1.344640 -1.792050 6 1 0 1.088469 -2.444694 -0.012215 7 6 0 0.792572 -0.778996 1.416749 8 1 0 -0.180716 -1.183388 1.715719 9 1 0 1.508049 -1.141781 2.167775 10 6 0 0.792591 0.779163 1.416667 11 1 0 -0.180711 1.183614 1.715515 12 1 0 1.508011 1.142008 2.167721 13 6 0 2.109549 -0.703953 -0.726769 14 1 0 2.649138 -1.244521 -1.502026 15 6 0 1.194060 1.364530 0.078113 16 1 0 1.088641 2.444693 -0.012467 17 6 0 2.109592 0.703803 -0.726837 18 1 0 2.649216 1.244261 -1.502147 19 8 0 -1.815874 -1.147987 -0.185497 20 6 0 -2.404450 0.000047 0.418537 21 1 0 -3.487765 0.000049 0.239554 22 1 0 -2.200877 0.000124 1.498172 23 8 0 -1.815853 1.147997 -0.185651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100547 1.0126960 0.9486300 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 650.5230888862 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\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000188 0.000010 Ang= 0.02 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) = -500.488668971 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.000009213 -0.000009737 -0.000001303 2 6 -0.000006829 -0.000029925 0.000016055 3 1 0.000003587 -0.000001986 -0.000002471 4 6 0.000001422 0.000029421 0.000012932 5 1 0.000001641 0.000001924 -0.000000756 6 1 -0.000001692 0.000000185 -0.000004378 7 6 -0.000006615 0.000006106 0.000010929 8 1 0.000009417 0.000005166 -0.000008662 9 1 0.000003304 -0.000001252 0.000001246 10 6 -0.000006828 -0.000005643 0.000012699 11 1 0.000008637 -0.000005120 -0.000009121 12 1 0.000003461 0.000001304 0.000001080 13 6 0.000000803 -0.000010718 -0.000003109 14 1 0.000000164 -0.000000770 -0.000001049 15 6 0.000014884 0.000008155 -0.000002754 16 1 -0.000003225 -0.000000497 -0.000003469 17 6 -0.000004014 0.000011600 -0.000004215 18 1 -0.000000001 0.000000925 -0.000000864 19 8 0.000012961 -0.000050797 0.000017171 20 6 -0.000043988 0.000000165 -0.000039167 21 1 -0.000001147 0.000000300 -0.000003260 22 1 -0.000010103 0.000000008 -0.000004166 23 8 0.000014948 0.000051189 0.000016631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051189 RMS 0.000014086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043250 RMS 0.000005985 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 --- -0.03933 0.00052 0.00117 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02900 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04284 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09336 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15476 0.16199 Eigenvalues --- 0.16905 0.18888 0.23000 0.23902 0.25515 Eigenvalues --- 0.26020 0.27561 0.28224 0.29803 0.30385 Eigenvalues --- 0.30981 0.32066 0.33286 0.33980 0.35162 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40702 0.40977 0.43196 Eigenvectors required to have negative eigenvalues: R1 R7 D32 D27 D48 1 -0.56554 -0.56463 -0.17166 0.17154 0.14844 D43 R6 D29 D25 D24 1 -0.14828 0.13154 -0.11560 0.11544 -0.10604 RFO step: Lambda0=1.079957530D-08 Lambda=-6.14996679D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022888 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37548 -0.00001 0.00000 0.00081 0.00081 4.37629 R2 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R3 2.86316 0.00000 0.00000 -0.00001 -0.00001 2.86315 R4 2.62034 0.00000 0.00000 -0.00007 -0.00007 2.62027 R5 2.03574 0.00000 0.00000 0.00001 0.00001 2.03576 R6 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R7 4.37581 -0.00001 0.00000 -0.00032 -0.00032 4.37550 R8 2.63221 -0.00001 0.00000 0.00002 0.00002 2.63224 R9 2.03575 0.00000 0.00000 -0.00002 -0.00002 2.03574 R10 2.63225 -0.00002 0.00000 -0.00010 -0.00010 2.63215 R11 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R12 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R13 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R14 4.44350 0.00000 0.00000 -0.00192 -0.00192 4.44158 R15 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R16 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R17 2.86314 0.00000 0.00000 0.00004 0.00004 2.86318 R18 4.44345 0.00000 0.00000 -0.00184 -0.00184 4.44161 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R21 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R22 2.62032 0.00001 0.00000 0.00000 0.00000 2.62032 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.69195 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R25 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R26 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R27 2.69197 -0.00004 0.00000 -0.00020 -0.00020 2.69176 A1 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A2 1.63593 0.00000 0.00000 -0.00025 -0.00025 1.63568 A3 1.72740 0.00000 0.00000 -0.00013 -0.00013 1.72727 A4 2.01641 0.00000 0.00000 0.00004 0.00004 2.01645 A5 2.08085 0.00000 0.00000 -0.00002 -0.00002 2.08083 A6 2.09866 0.00000 0.00000 0.00015 0.00015 2.09882 A7 2.21848 0.00000 0.00000 -0.00002 -0.00002 2.21846 A8 1.54412 0.00000 0.00000 0.00017 0.00017 1.54429 A9 1.99454 0.00000 0.00000 -0.00006 -0.00006 1.99448 A10 1.86427 0.00000 0.00000 0.00011 0.00011 1.86438 A11 1.90235 -0.00001 0.00000 -0.00011 -0.00011 1.90224 A12 1.86554 0.00001 0.00000 0.00002 0.00002 1.86556 A13 1.86435 0.00000 0.00000 -0.00014 -0.00014 1.86421 A14 1.54422 0.00000 0.00000 -0.00020 -0.00020 1.54403 A15 1.86557 0.00001 0.00000 -0.00004 -0.00004 1.86552 A16 2.21842 0.00000 0.00000 0.00017 0.00017 2.21859 A17 1.90231 -0.00001 0.00000 0.00001 0.00001 1.90232 A18 1.99451 0.00000 0.00000 0.00006 0.00006 1.99457 A19 1.91110 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A20 1.87940 0.00000 0.00000 0.00008 0.00008 1.87948 A21 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A22 1.84425 0.00000 0.00000 0.00001 0.00001 1.84426 A23 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A24 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A25 2.15583 -0.00001 0.00000 -0.00005 -0.00005 2.15577 A26 1.94890 0.00000 0.00000 0.00002 0.00002 1.94891 A27 1.90727 0.00000 0.00000 0.00001 0.00001 1.90729 A28 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A29 1.84425 0.00000 0.00000 0.00003 0.00003 1.84428 A30 1.91110 -0.00001 0.00000 -0.00009 -0.00009 1.91101 A31 1.87941 0.00000 0.00000 0.00003 0.00003 1.87945 A32 2.15586 -0.00001 0.00000 -0.00014 -0.00014 2.15572 A33 2.09939 0.00000 0.00000 -0.00002 -0.00002 2.09937 A34 2.06739 0.00000 0.00000 0.00005 0.00005 2.06744 A35 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A36 1.63586 0.00000 0.00000 0.00000 0.00000 1.63586 A37 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A38 1.72733 0.00000 0.00000 0.00009 0.00009 1.72743 A39 2.01642 0.00000 0.00000 -0.00001 -0.00001 2.01641 A40 2.09870 0.00000 0.00000 0.00003 0.00003 2.09873 A41 2.08086 0.00000 0.00000 -0.00006 -0.00006 2.08080 A42 2.06741 0.00000 0.00000 -0.00003 -0.00003 2.06738 A43 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A44 2.09938 0.00000 0.00000 0.00001 0.00001 2.09940 A45 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A46 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91614 A47 1.91791 0.00000 0.00000 -0.00003 -0.00003 1.91787 A48 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A49 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A50 1.91614 0.00000 0.00000 0.00002 0.00002 1.91616 A51 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A52 1.05487 0.00001 0.00000 0.00053 0.00053 1.05540 A53 1.82355 0.00000 0.00000 0.00025 0.00024 1.82379 A54 1.82354 0.00000 0.00000 0.00031 0.00031 1.82384 A55 1.86546 0.00000 0.00000 0.00001 0.00001 1.86547 D1 -3.11381 0.00000 0.00000 0.00008 0.00008 -3.11374 D2 -0.87115 0.00000 0.00000 0.00016 0.00016 -0.87099 D3 1.13503 0.00001 0.00000 0.00016 0.00016 1.13518 D4 1.13268 0.00000 0.00000 0.00009 0.00009 1.13278 D5 -2.90785 0.00000 0.00000 0.00018 0.00018 -2.90767 D6 -0.90166 0.00001 0.00000 0.00017 0.00017 -0.90149 D7 -0.98651 0.00000 0.00000 0.00002 0.00002 -0.98649 D8 1.25615 0.00000 0.00000 0.00010 0.00010 1.25625 D9 -3.02085 0.00001 0.00000 0.00010 0.00010 -3.02075 D10 0.95877 0.00000 0.00000 -0.00018 -0.00018 0.95859 D11 2.95595 0.00000 0.00000 -0.00018 -0.00018 2.95577 D12 -1.22210 0.00000 0.00000 -0.00013 -0.00013 -1.22223 D13 -0.83114 0.00000 0.00000 -0.00006 -0.00006 -0.83119 D14 1.16604 0.00000 0.00000 -0.00006 -0.00006 1.16598 D15 -3.01201 0.00000 0.00000 -0.00001 -0.00001 -3.01202 D16 2.75031 0.00000 0.00000 -0.00046 -0.00046 2.74985 D17 -1.53570 0.00000 0.00000 -0.00046 -0.00046 -1.53616 D18 0.56944 0.00000 0.00000 -0.00041 -0.00041 0.56903 D19 -1.75996 0.00000 0.00000 -0.00009 -0.00009 -1.76005 D20 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D21 0.09759 0.00000 0.00000 -0.00019 -0.00019 0.09741 D22 2.99635 0.00000 0.00000 -0.00009 -0.00009 2.99625 D23 2.78329 0.00000 0.00000 0.00025 0.00025 2.78354 D24 -0.60114 0.00000 0.00000 0.00034 0.00034 -0.60080 D25 1.76571 0.00000 0.00000 0.00030 0.00030 1.76602 D26 -0.00018 0.00000 0.00000 0.00061 0.00061 0.00042 D27 -2.50768 0.00000 0.00000 0.00018 0.00018 -2.50749 D28 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D29 -1.76590 0.00000 0.00000 0.00029 0.00029 -1.76561 D30 2.00979 0.00001 0.00000 -0.00013 -0.00013 2.00966 D31 -2.00975 -0.00001 0.00000 -0.00003 -0.00003 -2.00978 D32 2.50754 0.00000 0.00000 0.00027 0.00027 2.50781 D33 0.00005 0.00000 0.00000 -0.00015 -0.00015 -0.00011 D34 2.90783 0.00000 0.00000 -0.00009 -0.00009 2.90774 D35 0.87114 0.00000 0.00000 -0.00008 -0.00008 0.87106 D36 -1.25616 0.00000 0.00000 -0.00004 -0.00004 -1.25620 D37 -1.13269 0.00000 0.00000 -0.00002 -0.00002 -1.13271 D38 3.11380 0.00000 0.00000 -0.00001 -0.00001 3.11379 D39 0.98650 0.00000 0.00000 0.00003 0.00003 0.98653 D40 0.90165 -0.00001 0.00000 -0.00009 -0.00009 0.90156 D41 -1.13504 -0.00001 0.00000 -0.00007 -0.00007 -1.13512 D42 3.02084 -0.00001 0.00000 -0.00004 -0.00004 3.02080 D43 2.69537 -0.00001 0.00000 0.00014 0.00014 2.69550 D44 0.09846 0.00000 0.00000 0.00041 0.00041 0.09887 D45 -1.91046 0.00000 0.00000 0.00032 0.00032 -1.91014 D46 1.91047 0.00000 0.00000 -0.00035 -0.00035 1.91013 D47 -0.09853 0.00000 0.00000 -0.00016 -0.00016 -0.09870 D48 -2.69523 0.00000 0.00000 -0.00057 -0.00057 -2.69581 D49 -1.77068 0.00000 0.00000 -0.00068 -0.00068 -1.77136 D50 2.49283 0.00000 0.00000 -0.00073 -0.00073 2.49210 D51 0.42095 0.00000 0.00000 -0.00076 -0.00076 0.42019 D52 2.16004 -0.00001 0.00000 0.00016 0.00016 2.16020 D53 -2.08919 0.00000 0.00000 0.00022 0.00022 -2.08897 D54 -0.00008 0.00000 0.00000 0.00027 0.00027 0.00019 D55 -0.00008 0.00000 0.00000 0.00028 0.00028 0.00020 D56 2.03388 0.00000 0.00000 0.00034 0.00034 2.03422 D57 -2.16020 0.00001 0.00000 0.00039 0.00039 -2.15980 D58 -2.03405 0.00000 0.00000 0.00025 0.00025 -2.03379 D59 -0.00009 0.00000 0.00000 0.00031 0.00031 0.00022 D60 2.08902 0.00000 0.00000 0.00037 0.00037 2.08939 D61 -0.45500 0.00000 0.00000 0.00062 0.00062 -0.45438 D62 1.26680 0.00000 0.00000 0.00094 0.00094 1.26774 D63 -0.42084 0.00000 0.00000 0.00034 0.00034 -0.42050 D64 -2.49271 0.00000 0.00000 0.00029 0.00029 -2.49242 D65 1.77079 0.00000 0.00000 0.00028 0.00028 1.77107 D66 1.22213 0.00000 0.00000 0.00003 0.00003 1.22216 D67 3.01200 0.00000 0.00000 0.00003 0.00003 3.01203 D68 -0.56929 0.00000 0.00000 -0.00009 -0.00009 -0.56938 D69 -0.95874 0.00000 0.00000 0.00007 0.00007 -0.95867 D70 0.83113 0.00000 0.00000 0.00008 0.00008 0.83121 D71 -2.75017 0.00000 0.00000 -0.00004 -0.00004 -2.75021 D72 -2.95591 0.00000 0.00000 0.00007 0.00007 -2.95585 D73 -1.16604 0.00000 0.00000 0.00007 0.00007 -1.16597 D74 1.53585 0.00000 0.00000 -0.00005 -0.00005 1.53580 D75 0.45495 0.00000 0.00000 -0.00044 -0.00044 0.45451 D76 -1.26687 0.00000 0.00000 -0.00065 -0.00065 -1.26752 D77 0.00004 0.00000 0.00000 -0.00015 -0.00015 -0.00011 D78 -2.90002 0.00000 0.00000 -0.00009 -0.00009 -2.90011 D79 2.90006 0.00000 0.00000 -0.00006 -0.00006 2.90000 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -1.13878 0.00000 0.00000 -0.00006 -0.00006 -1.13884 D82 1.76002 0.00000 0.00000 -0.00012 -0.00012 1.75990 D83 0.60104 0.00000 0.00000 0.00001 0.00001 0.60105 D84 -2.78335 0.00000 0.00000 -0.00005 -0.00005 -2.78340 D85 -2.99629 0.00000 0.00000 -0.00010 -0.00010 -2.99639 D86 -0.09749 0.00000 0.00000 -0.00016 -0.00016 -0.09765 D87 2.24023 0.00000 0.00000 0.00044 0.00044 2.24067 D88 -1.92790 0.00000 0.00000 0.00042 0.00042 -1.92748 D89 0.15771 0.00000 0.00000 0.00041 0.00041 0.15813 D90 0.48273 0.00000 0.00000 -0.00031 -0.00031 0.48242 D91 1.57605 0.00001 0.00000 0.00033 0.00033 1.57638 D92 2.59494 0.00000 0.00000 -0.00034 -0.00034 2.59459 D93 -2.59493 0.00000 0.00000 0.00030 0.00030 -2.59463 D94 -1.57606 -0.00001 0.00000 -0.00031 -0.00031 -1.57637 D95 -0.48274 0.00000 0.00000 0.00033 0.00033 -0.48241 D96 -0.15768 0.00000 0.00000 -0.00051 -0.00051 -0.15819 D97 -2.24020 0.00000 0.00000 -0.00052 -0.00052 -2.24072 D98 1.92793 0.00000 0.00000 -0.00053 -0.00053 1.92740 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001621 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-2.534990D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3154 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5151 -DE/DX = 0.0 ! ! R4 R(1,13) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0773 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3892 -DE/DX = 0.0 ! ! R7 R(2,15) 2.3156 -DE/DX = 0.0 ! ! R8 R(2,23) 1.3929 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R10 R(4,19) 1.3929 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R13 R(7,10) 1.5582 -DE/DX = 0.0 ! ! R14 R(8,22) 2.3514 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0955 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0989 -DE/DX = 0.0 ! ! R17 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R18 R(11,22) 2.3514 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0883 -DE/DX = 0.0 ! ! R20 R(13,17) 1.4078 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R22 R(15,17) 1.3866 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.098 -DE/DX = 0.0 ! ! R26 R(20,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(20,23) 1.4245 -DE/DX = 0.0 ! ! A1 A(4,1,6) 99.6524 -DE/DX = 0.0 ! ! A2 A(4,1,7) 93.7317 -DE/DX = 0.0 ! ! A3 A(4,1,13) 98.9729 -DE/DX = 0.0 ! ! A4 A(6,1,7) 115.5317 -DE/DX = 0.0 ! ! A5 A(6,1,13) 119.224 -DE/DX = 0.0 ! ! A6 A(7,1,13) 120.2446 -DE/DX = 0.0 ! ! A7 A(3,2,4) 127.1095 -DE/DX = 0.0 ! ! A8 A(3,2,15) 88.4713 -DE/DX = 0.0 ! ! A9 A(3,2,23) 114.2789 -DE/DX = 0.0 ! ! A10 A(4,2,15) 106.8151 -DE/DX = 0.0 ! ! A11 A(4,2,23) 108.9964 -DE/DX = 0.0 ! ! A12 A(15,2,23) 106.8877 -DE/DX = 0.0 ! ! A13 A(1,4,2) 106.8194 -DE/DX = 0.0 ! ! A14 A(1,4,5) 88.4775 -DE/DX = 0.0 ! ! A15 A(1,4,19) 106.8891 -DE/DX = 0.0 ! ! A16 A(2,4,5) 127.1062 -DE/DX = 0.0 ! ! A17 A(2,4,19) 108.9943 -DE/DX = 0.0 ! ! A18 A(5,4,19) 114.2768 -DE/DX = 0.0 ! ! A19 A(1,7,8) 109.4982 -DE/DX = 0.0 ! ! A20 A(1,7,9) 107.6817 -DE/DX = 0.0 ! ! A21 A(1,7,10) 112.7311 -DE/DX = 0.0 ! ! A22 A(8,7,9) 105.668 -DE/DX = 0.0 ! ! A23 A(8,7,10) 111.6633 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.2788 -DE/DX = 0.0 ! ! A25 A(7,8,22) 123.5197 -DE/DX = 0.0 ! ! A26 A(7,10,11) 111.6635 -DE/DX = 0.0 ! ! A27 A(7,10,12) 109.2787 -DE/DX = 0.0 ! ! A28 A(7,10,15) 112.7309 -DE/DX = 0.0 ! ! A29 A(11,10,12) 105.6676 -DE/DX = 0.0 ! ! A30 A(11,10,15) 109.4981 -DE/DX = 0.0 ! ! A31 A(12,10,15) 107.6824 -DE/DX = 0.0 ! ! A32 A(10,11,22) 123.5216 -DE/DX = 0.0 ! ! A33 A(1,13,14) 120.2864 -DE/DX = 0.0 ! ! A34 A(1,13,17) 118.4527 -DE/DX = 0.0 ! ! A35 A(14,13,17) 119.7793 -DE/DX = 0.0 ! ! A36 A(2,15,10) 93.7276 -DE/DX = 0.0 ! ! A37 A(2,15,16) 99.6522 -DE/DX = 0.0 ! ! A38 A(2,15,17) 98.969 -DE/DX = 0.0 ! ! A39 A(10,15,16) 115.5326 -DE/DX = 0.0 ! ! A40 A(10,15,17) 120.2466 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.2247 -DE/DX = 0.0 ! ! A42 A(13,17,15) 118.4541 -DE/DX = 0.0 ! ! A43 A(13,17,18) 119.7791 -DE/DX = 0.0 ! ! A44 A(15,17,18) 120.2857 -DE/DX = 0.0 ! ! A45 A(4,19,20) 106.8832 -DE/DX = 0.0 ! ! A46 A(19,20,21) 109.7874 -DE/DX = 0.0 ! ! A47 A(19,20,22) 109.8879 -DE/DX = 0.0 ! ! A48 A(19,20,23) 107.3902 -DE/DX = 0.0 ! ! A49 A(21,20,22) 110.0597 -DE/DX = 0.0 ! ! A50 A(21,20,23) 109.7869 -DE/DX = 0.0 ! ! A51 A(22,20,23) 109.8873 -DE/DX = 0.0 ! ! A52 A(8,22,11) 60.4399 -DE/DX = 0.0 ! ! A53 A(8,22,20) 104.4817 -DE/DX = 0.0 ! ! A54 A(11,22,20) 104.481 -DE/DX = 0.0 ! ! A55 A(2,23,20) 106.8828 -DE/DX = 0.0 ! ! D1 D(6,1,4,2) -178.4083 -DE/DX = 0.0 ! ! D2 D(6,1,4,5) -49.9135 -DE/DX = 0.0 ! ! D3 D(6,1,4,19) 65.0323 -DE/DX = 0.0 ! ! D4 D(7,1,4,2) 64.8979 -DE/DX = 0.0 ! ! D5 D(7,1,4,5) -166.6073 -DE/DX = 0.0 ! ! D6 D(7,1,4,19) -51.6615 -DE/DX = 0.0 ! ! D7 D(13,1,4,2) -56.5226 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) 71.9722 -DE/DX = 0.0 ! ! D9 D(13,1,4,19) -173.082 -DE/DX = 0.0 ! ! D10 D(4,1,7,8) 54.9336 -DE/DX = 0.0 ! ! D11 D(4,1,7,9) 169.3633 -DE/DX = 0.0 ! ! D12 D(4,1,7,10) -70.0212 -DE/DX = 0.0 ! ! D13 D(6,1,7,8) -47.6206 -DE/DX = 0.0 ! ! D14 D(6,1,7,9) 66.809 -DE/DX = 0.0 ! ! D15 D(6,1,7,10) -172.5755 -DE/DX = 0.0 ! ! D16 D(13,1,7,8) 157.5813 -DE/DX = 0.0 ! ! D17 D(13,1,7,9) -87.989 -DE/DX = 0.0 ! ! D18 D(13,1,7,10) 32.6265 -DE/DX = 0.0 ! ! D19 D(4,1,13,14) -100.838 -DE/DX = 0.0 ! ! D20 D(4,1,13,17) 65.2483 -DE/DX = 0.0 ! ! D21 D(6,1,13,14) 5.5916 -DE/DX = 0.0 ! ! D22 D(6,1,13,17) 171.678 -DE/DX = 0.0 ! ! D23 D(7,1,13,14) 159.4708 -DE/DX = 0.0 ! ! D24 D(7,1,13,17) -34.4428 -DE/DX = 0.0 ! ! D25 D(3,2,4,1) 101.168 -DE/DX = 0.0 ! ! D26 D(3,2,4,5) -0.0105 -DE/DX = 0.0 ! ! D27 D(3,2,4,19) -143.6793 -DE/DX = 0.0 ! ! D28 D(15,2,4,1) -0.0002 -DE/DX = 0.0 ! ! D29 D(15,2,4,5) -101.1786 -DE/DX = 0.0 ! ! D30 D(15,2,4,19) 115.1526 -DE/DX = 0.0 ! ! D31 D(23,2,4,1) -115.1501 -DE/DX = 0.0 ! ! D32 D(23,2,4,5) 143.6715 -DE/DX = 0.0 ! ! D33 D(23,2,4,19) 0.0026 -DE/DX = 0.0 ! ! D34 D(3,2,15,10) 166.6063 -DE/DX = 0.0 ! ! D35 D(3,2,15,16) 49.9126 -DE/DX = 0.0 ! ! D36 D(3,2,15,17) -71.9727 -DE/DX = 0.0 ! ! D37 D(4,2,15,10) -64.8985 -DE/DX = 0.0 ! ! D38 D(4,2,15,16) 178.4077 -DE/DX = 0.0 ! ! D39 D(4,2,15,17) 56.5225 -DE/DX = 0.0 ! ! D40 D(23,2,15,10) 51.6605 -DE/DX = 0.0 ! ! D41 D(23,2,15,16) -65.0333 -DE/DX = 0.0 ! ! D42 D(23,2,15,17) 173.0815 -DE/DX = 0.0 ! ! D43 D(3,2,23,20) 154.4331 -DE/DX = 0.0 ! ! D44 D(4,2,23,20) 5.6414 -DE/DX = 0.0 ! ! D45 D(15,2,23,20) -109.4616 -DE/DX = 0.0 ! ! D46 D(1,4,19,20) 109.4621 -DE/DX = 0.0 ! ! D47 D(2,4,19,20) -5.6456 -DE/DX = 0.0 ! ! D48 D(5,4,19,20) -154.4256 -DE/DX = 0.0 ! ! D49 D(1,7,8,22) -101.4523 -DE/DX = 0.0 ! ! D50 D(9,7,8,22) 142.8289 -DE/DX = 0.0 ! ! D51 D(10,7,8,22) 24.1187 -DE/DX = 0.0 ! ! D52 D(1,7,10,11) 123.7609 -DE/DX = 0.0 ! ! D53 D(1,7,10,12) -119.7019 -DE/DX = 0.0 ! ! D54 D(1,7,10,15) -0.0045 -DE/DX = 0.0 ! ! D55 D(8,7,10,11) -0.0047 -DE/DX = 0.0 ! ! D56 D(8,7,10,12) 116.5325 -DE/DX = 0.0 ! ! D57 D(8,7,10,15) -123.7701 -DE/DX = 0.0 ! ! D58 D(9,7,10,11) -116.5423 -DE/DX = 0.0 ! ! D59 D(9,7,10,12) -0.0052 -DE/DX = 0.0 ! ! D60 D(9,7,10,15) 119.6922 -DE/DX = 0.0 ! ! D61 D(7,8,22,11) -26.0694 -DE/DX = 0.0 ! ! D62 D(7,8,22,20) 72.5823 -DE/DX = 0.0 ! ! D63 D(7,10,11,22) -24.1121 -DE/DX = 0.0 ! ! D64 D(12,10,11,22) -142.8219 -DE/DX = 0.0 ! ! D65 D(15,10,11,22) 101.4587 -DE/DX = 0.0 ! ! D66 D(7,10,15,2) 70.0228 -DE/DX = 0.0 ! ! D67 D(7,10,15,16) 172.575 -DE/DX = 0.0 ! ! D68 D(7,10,15,17) -32.6181 -DE/DX = 0.0 ! ! D69 D(11,10,15,2) -54.932 -DE/DX = 0.0 ! ! D70 D(11,10,15,16) 47.6202 -DE/DX = 0.0 ! ! D71 D(11,10,15,17) -157.5729 -DE/DX = 0.0 ! ! D72 D(12,10,15,2) -169.3614 -DE/DX = 0.0 ! ! D73 D(12,10,15,16) -66.8093 -DE/DX = 0.0 ! ! D74 D(12,10,15,17) 87.9976 -DE/DX = 0.0 ! ! D75 D(10,11,22,8) 26.0665 -DE/DX = 0.0 ! ! D76 D(10,11,22,20) -72.5863 -DE/DX = 0.0 ! ! D77 D(1,13,17,15) 0.0026 -DE/DX = 0.0 ! ! D78 D(1,13,17,18) -166.1588 -DE/DX = 0.0 ! ! D79 D(14,13,17,15) 166.1614 -DE/DX = 0.0 ! ! D80 D(14,13,17,18) 0.0 -DE/DX = 0.0 ! ! D81 D(2,15,17,13) -65.2475 -DE/DX = 0.0 ! ! D82 D(2,15,17,18) 100.8415 -DE/DX = 0.0 ! ! D83 D(10,15,17,13) 34.4369 -DE/DX = 0.0 ! ! D84 D(10,15,17,18) -159.4741 -DE/DX = 0.0 ! ! D85 D(16,15,17,13) -171.6747 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) -5.5857 -DE/DX = 0.0 ! ! D87 D(4,19,20,21) 128.3555 -DE/DX = 0.0 ! ! D88 D(4,19,20,22) -110.4603 -DE/DX = 0.0 ! ! D89 D(4,19,20,23) 9.0363 -DE/DX = 0.0 ! ! D90 D(19,20,22,8) 27.6583 -DE/DX = 0.0 ! ! D91 D(19,20,22,11) 90.3008 -DE/DX = 0.0 ! ! D92 D(21,20,22,8) 148.6789 -DE/DX = 0.0 ! ! D93 D(21,20,22,11) -148.6785 -DE/DX = 0.0 ! ! D94 D(23,20,22,8) -90.3015 -DE/DX = 0.0 ! ! D95 D(23,20,22,11) -27.659 -DE/DX = 0.0 ! ! D96 D(19,20,23,2) -9.0346 -DE/DX = 0.0 ! ! D97 D(21,20,23,2) -128.3542 -DE/DX = 0.0 ! ! D98 D(22,20,23,2) 110.4624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362484 -0.237785 0.015290 2 6 0 1.553297 -2.296818 -1.099460 3 1 0 1.273334 -2.946637 -1.911780 4 6 0 1.553317 -0.907601 -1.099227 5 1 0 1.273508 -0.257547 -1.911419 6 1 0 -0.260118 0.842393 -0.078566 7 6 0 0.083891 -0.823440 1.339426 8 1 0 1.066746 -0.419101 1.605341 9 1 0 -0.605764 -0.460702 2.114254 10 6 0 0.083822 -2.381599 1.339208 11 1 0 1.066663 -2.786104 1.604930 12 1 0 -0.605797 -2.744491 2.113999 13 6 0 -1.304835 -0.898257 -0.758328 14 1 0 -1.870321 -0.357606 -1.514843 15 6 0 -0.362709 -2.966836 0.014949 16 1 0 -0.260447 -4.046994 -0.079240 17 6 0 -1.304923 -2.306013 -0.758517 18 1 0 -1.870479 -2.846388 -1.515180 19 8 0 2.636662 -0.454379 -0.350096 20 6 0 3.245297 -1.602482 0.233584 21 1 0 4.321939 -1.602498 0.018062 22 1 0 3.078358 -1.602649 1.319486 23 8 0 2.636567 -2.750363 -0.350450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.025311 0.000000 3 H 3.705048 1.077269 0.000000 4 C 2.315404 1.389218 2.212759 0.000000 5 H 2.527661 2.212732 2.689090 1.077273 0.000000 6 H 1.089069 3.766344 4.479833 2.718965 2.630822 7 C 1.515117 3.205957 4.061167 2.848390 3.507623 8 H 2.145656 3.328438 4.336042 2.791070 3.526535 9 H 2.124741 4.284953 5.091152 3.897154 4.447356 10 C 2.558884 2.848446 3.507582 3.205940 4.061222 11 H 3.326161 2.791046 3.526434 3.328374 4.336023 12 H 3.278316 3.897232 4.447347 4.284946 5.091234 13 C 1.386627 3.200197 3.489021 2.878425 2.896201 14 H 2.151566 3.956545 4.091847 3.492352 3.170322 15 C 2.729052 2.315580 2.527712 3.025392 3.705178 16 H 3.811748 2.719123 2.630869 3.766418 4.479933 17 C 2.400945 2.878497 2.896174 3.200183 3.489083 18 H 3.379526 3.492433 3.170315 3.956550 4.091913 19 O 3.029076 2.264908 3.241739 1.392927 2.081985 20 C 3.863436 2.263178 3.209046 2.263194 3.209025 21 H 4.879167 3.065340 3.850323 3.065369 3.850289 22 H 3.924688 2.942615 3.937702 2.942621 3.937707 23 O 3.929520 1.392908 2.081989 2.264922 3.241710 6 7 8 9 10 6 H 0.000000 7 C 2.214508 0.000000 8 H 2.487465 1.095539 0.000000 9 H 2.574099 1.098891 1.748717 0.000000 10 C 3.538715 1.558159 2.210965 2.183133 0.000000 11 H 4.214320 2.210968 2.367002 2.909281 1.095540 12 H 4.218124 2.183132 2.909221 2.283789 1.098892 13 C 2.140881 2.516889 3.382443 2.988626 2.920330 14 H 2.468935 3.490387 4.285521 3.844487 4.007596 15 C 3.811758 2.558875 3.326206 3.278242 1.515110 16 H 4.889387 3.538712 4.214364 4.218075 2.214511 17 C 3.386209 2.920307 3.843576 3.485228 2.516898 18 H 4.273666 4.007574 4.925105 4.523692 3.490394 19 O 3.185386 3.083396 2.507911 4.072639 3.617309 20 C 4.285183 3.438645 2.833407 4.435229 3.438656 21 H 5.194427 4.507103 3.810008 5.475397 4.507112 22 H 4.367860 3.094252 2.351400 3.938077 3.094252 23 O 4.623051 3.617301 3.424067 4.672261 3.083414 11 12 13 14 15 11 H 0.000000 12 H 1.748715 0.000000 13 C 3.843560 3.485326 0.000000 14 H 4.925085 4.523797 1.088298 0.000000 15 C 2.145649 2.124745 2.400953 3.379532 0.000000 16 H 2.487468 2.574118 3.386215 4.273668 1.089069 17 C 3.382424 2.988711 1.407756 2.165178 1.386616 18 H 4.285501 3.844573 2.165176 2.488782 2.151550 19 O 3.424028 4.672250 3.987365 4.656060 3.929622 20 C 2.833373 4.435208 4.709939 5.547636 3.863545 21 H 3.809973 5.475370 5.723576 6.499510 4.879278 22 H 2.351374 3.938026 4.901618 5.837206 3.924764 23 O 2.507866 4.072649 4.373935 5.233845 3.029197 16 17 18 19 20 16 H 0.000000 17 C 2.140879 0.000000 18 H 2.468923 1.088299 0.000000 19 O 4.623147 4.373952 5.233875 0.000000 20 C 4.285294 4.709960 5.547670 1.424521 0.000000 21 H 5.194544 5.723599 6.499548 2.072167 1.098001 22 H 4.367938 4.901629 5.837225 2.073915 1.098660 23 O 3.185514 3.987394 4.656101 2.295984 1.424528 21 22 23 21 H 0.000000 22 H 1.800055 0.000000 23 O 2.072166 2.073913 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193922 -1.364522 0.078221 2 6 0 -0.758524 0.694551 -0.970911 3 1 0 -0.506214 1.344450 -1.792178 4 6 0 -0.758498 -0.694667 -0.970801 5 1 0 -0.506302 -1.344640 -1.792050 6 1 0 1.088469 -2.444694 -0.012215 7 6 0 0.792572 -0.778996 1.416749 8 1 0 -0.180716 -1.183388 1.715719 9 1 0 1.508049 -1.141781 2.167775 10 6 0 0.792591 0.779163 1.416667 11 1 0 -0.180711 1.183614 1.715515 12 1 0 1.508011 1.142008 2.167721 13 6 0 2.109549 -0.703953 -0.726769 14 1 0 2.649138 -1.244521 -1.502026 15 6 0 1.194060 1.364530 0.078113 16 1 0 1.088641 2.444693 -0.012467 17 6 0 2.109592 0.703803 -0.726837 18 1 0 2.649216 1.244261 -1.502147 19 8 0 -1.815874 -1.147987 -0.185497 20 6 0 -2.404450 0.000047 0.418537 21 1 0 -3.487765 0.000049 0.239554 22 1 0 -2.200877 0.000124 1.498172 23 8 0 -1.815853 1.147997 -0.185651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100547 1.0126960 0.9486300 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -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 0.22882 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 -- 0.84200 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 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 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 2.01935 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 2.30953 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 2.67571 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 4.10568 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 2 2S 0.00007 -0.00013 0.00012 -0.00041 -0.00085 3 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 4 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 6 3S -0.00067 0.00093 -0.00079 0.00148 0.00369 7 3PX 0.00007 0.00010 0.00019 -0.00090 -0.00076 8 3PY -0.00033 0.00036 -0.00067 0.00036 0.00137 9 3PZ -0.00013 -0.00020 -0.00037 0.00000 -0.00002 10 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 11 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 12 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 13 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 14 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 15 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 16 2 C 1S 0.00001 0.00000 -0.00012 0.70280 -0.70160 17 2S 0.00028 0.00014 -0.00038 0.03464 -0.03557 18 2PX -0.00026 -0.00003 -0.00006 -0.00041 0.00036 19 2PY 0.00014 0.00006 0.00014 0.00024 0.00010 20 2PZ 0.00021 0.00002 0.00002 0.00060 -0.00067 21 3S -0.00224 -0.00032 0.00089 -0.00718 0.01898 22 3PX 0.00110 -0.00011 -0.00066 -0.00005 -0.00024 23 3PY -0.00060 -0.00022 -0.00057 -0.00047 -0.00480 24 3PZ -0.00095 0.00019 0.00080 -0.00080 0.00264 25 4XX 0.00012 0.00000 0.00007 -0.00640 0.00611 26 4YY 0.00013 -0.00008 -0.00003 -0.00645 0.00589 27 4ZZ 0.00006 -0.00002 -0.00003 -0.00635 0.00604 28 4XY -0.00007 -0.00004 0.00004 -0.00009 -0.00002 29 4XZ -0.00007 0.00000 -0.00018 -0.00019 0.00019 30 4YZ 0.00006 0.00004 0.00000 -0.00007 0.00001 31 3 H 1S 0.00009 0.00008 0.00006 -0.00026 0.00012 32 2S 0.00000 0.00012 0.00039 0.00140 -0.00070 33 4 C 1S -0.00001 0.00001 -0.00012 0.70126 0.70314 34 2S -0.00002 0.00031 -0.00038 0.03456 0.03564 35 2PX 0.00011 -0.00024 -0.00006 -0.00041 -0.00036 36 2PY 0.00002 -0.00015 -0.00014 -0.00024 0.00010 37 2PZ -0.00008 0.00019 0.00002 0.00060 0.00067 38 3S 0.00085 -0.00209 0.00089 -0.00714 -0.01900 39 3PX -0.00065 0.00090 -0.00066 -0.00005 0.00024 40 3PY -0.00011 0.00063 0.00057 0.00048 -0.00480 41 3PZ 0.00064 -0.00073 0.00080 -0.00080 -0.00264 42 4XX -0.00007 0.00010 0.00007 -0.00638 -0.00612 43 4YY -0.00013 0.00007 -0.00003 -0.00644 -0.00590 44 4ZZ -0.00005 0.00004 -0.00003 -0.00634 -0.00605 45 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00002 46 4XZ 0.00003 -0.00006 -0.00018 -0.00019 -0.00019 47 4YZ -0.00001 -0.00007 0.00000 0.00007 0.00001 48 5 H 1S 0.00002 0.00012 0.00006 -0.00026 -0.00012 49 2S 0.00010 0.00006 0.00039 0.00139 0.00070 50 6 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 51 2S -0.00007 0.00007 -0.00025 -0.00007 0.00001 52 7 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 53 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 54 2PX 0.00003 -0.00001 0.00006 0.00013 0.00015 55 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 56 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 57 3S 0.00048 0.00010 0.00051 -0.00023 0.00028 58 3PX -0.00002 -0.00012 -0.00002 -0.00054 -0.00141 59 3PY 0.00012 -0.00016 -0.00001 0.00019 0.00084 60 3PZ -0.00035 0.00030 -0.00041 -0.00027 -0.00056 61 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 62 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 63 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 64 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 65 4XZ -0.00002 0.00002 -0.00003 -0.00001 -0.00003 66 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 67 8 H 1S -0.00006 0.00008 -0.00007 -0.00004 -0.00018 68 2S 0.00011 -0.00043 0.00010 -0.00027 -0.00023 69 9 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 70 2S 0.00009 -0.00009 0.00012 0.00049 0.00083 71 10 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 72 2S 0.00000 -0.00006 -0.00005 -0.00012 0.00029 73 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 74 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 75 2PZ -0.00003 -0.00001 0.00000 0.00020 -0.00027 76 3S -0.00015 0.00047 0.00051 -0.00023 -0.00029 77 3PX -0.00009 -0.00008 -0.00002 -0.00054 0.00141 78 3PY 0.00020 -0.00002 0.00001 -0.00019 0.00084 79 3PZ 0.00043 -0.00015 -0.00041 -0.00027 0.00056 80 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 81 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 82 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 83 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 84 4XZ 0.00003 0.00000 -0.00003 -0.00001 0.00003 85 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 86 11 H 1S 0.00010 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34 2S 0.70394 35 2PX 0.59316 36 2PY 0.75709 37 2PZ 0.65429 38 3S 0.49499 39 3PX 0.25387 40 3PY 0.17399 41 3PZ 0.26760 42 4XX -0.00742 43 4YY 0.00527 44 4ZZ -0.00003 45 4XY 0.01112 46 4XZ 0.01091 47 4YZ 0.01425 48 5 H 1S 0.52971 49 2S 0.30213 50 6 H 1S 0.53359 51 2S 0.34361 52 7 C 1S 1.99220 53 2S 0.68132 54 2PX 0.72499 55 2PY 0.68461 56 2PZ 0.69614 57 3S 0.58932 58 3PX 0.33283 59 3PY 0.27010 60 3PZ 0.28726 61 4XX 0.00505 62 4YY -0.00217 63 4ZZ -0.00062 64 4XY 0.00716 65 4XZ 0.00969 66 4YZ 0.00762 67 8 H 1S 0.53199 68 2S 0.32148 69 9 H 1S 0.52953 70 2S 0.32409 71 10 C 1S 1.99220 72 2S 0.68132 73 2PX 0.72499 74 2PY 0.68461 75 2PZ 0.69614 76 3S 0.58933 77 3PX 0.33283 78 3PY 0.27010 79 3PZ 0.28726 80 4XX 0.00505 81 4YY -0.00217 82 4ZZ -0.00062 83 4XY 0.00716 84 4XZ 0.00969 85 4YZ 0.00762 86 11 H 1S 0.53199 87 2S 0.32148 88 12 H 1S 0.52953 89 2S 0.32409 90 13 C 1S 1.99191 91 2S 0.70501 92 2PX 0.64894 93 2PY 0.74795 94 2PZ 0.68316 95 3S 0.50003 96 3PX 0.32198 97 3PY 0.20204 98 3PZ 0.30109 99 4XX -0.01176 100 4YY 0.00155 101 4ZZ -0.00528 102 4XY 0.00869 103 4XZ 0.00540 104 4YZ 0.00997 105 14 H 1S 0.53307 106 2S 0.35110 107 15 C 1S 1.99262 108 2S 0.70383 109 2PX 0.61234 110 2PY 0.72535 111 2PZ 0.68247 112 3S 0.59620 113 3PX 0.32770 114 3PY 0.24310 115 3PZ 0.25793 116 4XX -0.01515 117 4YY 0.01157 118 4ZZ -0.00535 119 4XY 0.00395 120 4XZ 0.00662 121 4YZ 0.00631 122 16 H 1S 0.53359 123 2S 0.34361 124 17 C 1S 1.99191 125 2S 0.70501 126 2PX 0.64893 127 2PY 0.74795 128 2PZ 0.68316 129 3S 0.50003 130 3PX 0.32199 131 3PY 0.20203 132 3PZ 0.30108 133 4XX -0.01177 134 4YY 0.00154 135 4ZZ -0.00527 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35110 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93692 144 2PY 0.96351 145 2PZ 1.01241 146 3S 1.00629 147 3PX 0.52120 148 3PY 0.55961 149 3PZ 0.56886 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00485 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00695 156 20 C 1S 1.99193 157 2S 0.70993 158 2PX 0.72993 159 2PY 0.53054 160 2PZ 0.72498 161 3S 0.45538 162 3PX 0.24758 163 3PY 0.09851 164 3PZ 0.23709 165 4XX 0.01406 166 4YY 0.00334 167 4ZZ 0.01373 168 4XY 0.01769 169 4XZ 0.00681 170 4YZ 0.01935 171 21 H 1S 0.54013 172 2S 0.30934 173 22 H 1S 0.54160 174 2S 0.31780 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93693 178 2PY 0.96353 179 2PZ 1.01239 180 3S 1.00628 181 3PX 0.52120 182 3PY 0.55962 183 3PZ 0.56884 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00485 187 4XY 0.00766 188 4XZ 0.00371 189 4YZ 0.00695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999301 -0.006325 0.001041 0.109709 -0.018644 0.361915 2 C -0.006325 4.923702 0.381023 0.490187 -0.042181 0.001100 3 H 0.001041 0.381023 0.540716 -0.042181 -0.000192 -0.000034 4 C 0.109709 0.490187 -0.042181 4.923721 0.381023 -0.008908 5 H -0.018644 -0.042181 -0.000192 0.381023 0.540729 -0.000380 6 H 0.361915 0.001100 -0.000034 -0.008908 -0.000380 0.613631 7 C 0.374480 -0.014421 0.000286 -0.004127 0.000462 -0.051197 8 H -0.033808 0.000554 -0.000050 -0.010500 0.000522 -0.000666 9 H -0.039440 0.000341 0.000003 0.002065 -0.000059 -0.000656 10 C -0.033026 -0.004120 0.000461 -0.014418 0.000286 0.005215 11 H 0.001388 -0.010503 0.000522 0.000554 -0.000050 -0.000156 12 H 0.002384 0.002064 -0.000059 0.000341 0.000003 -0.000112 13 C 0.553358 -0.022841 0.002108 -0.016910 -0.004215 -0.042416 14 H -0.052127 -0.000074 0.000020 0.000631 0.000298 -0.007993 15 C -0.022705 0.109689 -0.018636 -0.006324 0.001041 0.000137 16 H 0.000137 -0.008905 -0.000380 0.001100 -0.000034 -0.000004 17 C -0.043948 -0.016893 -0.004215 -0.022836 0.002107 0.007379 18 H 0.006076 0.000631 0.000298 -0.000074 0.000020 -0.000145 19 O -0.010801 -0.039161 0.002500 0.230625 -0.036734 0.000524 20 C 0.000261 -0.058170 0.005649 -0.058171 0.005648 -0.000038 21 H -0.000074 0.003980 0.000082 0.003981 0.000082 0.000000 22 H 0.000713 0.004885 -0.000394 0.004884 -0.000394 0.000009 23 O -0.000388 0.230634 -0.036733 -0.039162 0.002500 -0.000011 7 8 9 10 11 12 1 C 0.374480 -0.033808 -0.039440 -0.033026 0.001388 0.002384 2 C -0.014421 0.000554 0.000341 -0.004120 -0.010503 0.002064 3 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 4 C -0.004127 -0.010500 0.002065 -0.014418 0.000554 0.000341 5 H 0.000462 0.000522 -0.000059 0.000286 -0.000050 0.000003 6 H -0.051197 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 7 C 5.060551 0.352752 0.375826 0.333676 -0.027673 -0.034064 8 H 0.352752 0.605941 -0.042572 -0.027674 -0.012410 0.004405 9 H 0.375826 -0.042572 0.602106 -0.034062 0.004406 -0.012450 10 C 0.333676 -0.027674 -0.034062 5.060548 0.352749 0.375828 11 H -0.027673 -0.012410 0.004406 0.352749 0.605945 -0.042574 12 H -0.034064 0.004405 -0.012450 0.375828 -0.042574 0.602108 13 C -0.023523 0.003494 -0.005867 -0.031229 0.001073 0.001688 14 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 15 C -0.033027 0.001389 0.002384 0.374486 -0.033808 -0.039440 16 H 0.005215 -0.000156 -0.000112 -0.051198 -0.000666 -0.000656 17 C -0.031230 0.001073 0.001689 -0.023525 0.003494 -0.005866 18 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 19 O -0.004492 0.013070 0.000029 0.000320 0.000123 -0.000028 20 C -0.000444 -0.000290 -0.000014 -0.000445 -0.000290 -0.000014 21 H 0.000065 0.000258 -0.000002 0.000065 0.000259 -0.000002 22 H 0.000522 -0.001799 0.000088 0.000522 -0.001799 0.000088 23 O 0.000321 0.000123 -0.000028 -0.004493 0.013073 0.000029 13 14 15 16 17 18 1 C 0.553358 -0.052127 -0.022705 0.000137 -0.043948 0.006076 2 C -0.022841 -0.000074 0.109689 -0.008905 -0.016893 0.000631 3 H 0.002108 0.000020 -0.018636 -0.000380 -0.004215 0.000298 4 C -0.016910 0.000631 -0.006324 0.001100 -0.022836 -0.000074 5 H -0.004215 0.000298 0.001041 -0.000034 0.002107 0.000020 6 H -0.042416 -0.007993 0.000137 -0.000004 0.007379 -0.000145 7 C -0.023523 0.005698 -0.033027 0.005215 -0.031230 -0.000156 8 H 0.003494 -0.000199 0.001389 -0.000156 0.001073 0.000017 9 H -0.005867 -0.000050 0.002384 -0.000112 0.001689 -0.000001 10 C -0.031229 -0.000156 0.374486 -0.051198 -0.023525 0.005698 11 H 0.001073 0.000017 -0.033808 -0.000666 0.003494 -0.000199 12 H 0.001688 -0.000001 -0.039440 -0.000656 -0.005866 -0.000050 13 C 4.906300 0.367132 -0.043952 0.007379 0.509959 -0.051750 14 H 0.367132 0.624215 0.006076 -0.000145 -0.051748 -0.007408 15 C -0.043952 0.006076 4.999279 0.361915 0.553386 -0.052127 16 H 0.007379 -0.000145 0.361915 0.613630 -0.042415 -0.007994 17 C 0.509959 -0.051748 0.553386 -0.042415 4.906245 0.367131 18 H -0.051750 -0.007408 -0.052127 -0.007994 0.367131 0.624217 19 O 0.000580 -0.000014 -0.000388 -0.000011 0.000474 0.000001 20 C -0.000126 0.000000 0.000261 -0.000038 -0.000126 0.000000 21 H 0.000006 0.000000 -0.000074 0.000000 0.000006 0.000000 22 H -0.000061 0.000000 0.000713 0.000009 -0.000061 0.000000 23 O 0.000474 0.000001 -0.010799 0.000524 0.000580 -0.000014 19 20 21 22 23 1 C -0.010801 0.000261 -0.000074 0.000713 -0.000388 2 C -0.039161 -0.058170 0.003980 0.004885 0.230634 3 H 0.002500 0.005649 0.000082 -0.000394 -0.036733 4 C 0.230625 -0.058171 0.003981 0.004884 -0.039162 5 H -0.036734 0.005648 0.000082 -0.000394 0.002500 6 H 0.000524 -0.000038 0.000000 0.000009 -0.000011 7 C -0.004492 -0.000444 0.000065 0.000522 0.000321 8 H 0.013070 -0.000290 0.000258 -0.001799 0.000123 9 H 0.000029 -0.000014 -0.000002 0.000088 -0.000028 10 C 0.000320 -0.000445 0.000065 0.000522 -0.004493 11 H 0.000123 -0.000290 0.000259 -0.001799 0.013073 12 H -0.000028 -0.000014 -0.000002 0.000088 0.000029 13 C 0.000580 -0.000126 0.000006 -0.000061 0.000474 14 H -0.000014 0.000000 0.000000 0.000000 0.000001 15 C -0.000388 0.000261 -0.000074 0.000713 -0.010799 16 H -0.000011 -0.000038 0.000000 0.000009 0.000524 17 C 0.000474 -0.000126 0.000006 -0.000061 0.000580 18 H 0.000001 0.000000 0.000000 0.000000 -0.000014 19 O 8.190604 0.255639 -0.035479 -0.050904 -0.042474 20 C 0.255639 4.669087 0.366201 0.360629 0.255630 21 H -0.035479 0.366201 0.618340 -0.072749 -0.035478 22 H -0.050904 0.360629 -0.072749 0.665400 -0.050904 23 O -0.042474 0.255630 -0.035478 -0.050904 8.190588 Mulliken charges: 1 1 C -0.149478 2 C 0.074803 3 H 0.168164 4 C 0.074790 5 H 0.168160 6 H 0.122807 7 C -0.285500 8 H 0.146523 9 H 0.146377 10 C -0.285509 11 H 0.146525 12 H 0.146376 13 C -0.110662 14 H 0.115826 15 C -0.149476 16 H 0.122806 17 C -0.110660 18 H 0.115827 19 O -0.474003 20 C 0.199161 21 H 0.150533 22 H 0.140603 23 O -0.473992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026671 2 C 0.242967 4 C 0.242950 7 C 0.007400 10 C 0.007392 13 C 0.005164 15 C -0.026671 17 C 0.005166 19 O -0.474003 20 C 0.490297 23 O -0.473992 Electronic spatial extent (au): = 1462.9349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= -0.0002 XZ= -2.5914 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0002 XZ= -2.5914 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3439 YYY= -0.0006 ZZZ= -4.5868 XYY= 4.5873 XXY= 0.0011 XXZ= 2.3254 XZZ= -4.2952 YZZ= 0.0004 YYZ= -4.6289 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3984 YYYY= -454.0305 ZZZZ= -400.8071 XXXY= -0.0024 XXXZ= -25.2348 YYYX= 0.0002 YYYZ= 0.0002 ZZZX= 1.4109 ZZZY= -0.0015 XXYY= -270.3234 XXZZ= -230.4652 YYZZ= -137.0198 XXYZ= 0.0015 YYXZ= -2.4751 ZZXY= 0.0004 N-N= 6.505230888862D+02 E-N=-2.466014741969D+03 KE= 4.958563019978D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176837 29.026232 2 O -19.176829 29.026277 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.889989 7 O -10.186413 15.884528 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107127 2.296509 13 O -1.013173 2.785702 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 1.895180 19 O -0.614510 1.756409 20 O -0.603977 1.457276 21 O -0.584675 1.408520 22 O -0.532358 1.336068 23 O -0.511508 1.178771 24 O -0.494175 0.996072 25 O -0.470196 1.352484 26 O -0.446704 1.573936 27 O -0.443555 1.142264 28 O -0.441061 1.574449 29 O -0.405576 1.357472 30 O -0.397902 1.212948 31 O -0.389630 1.719080 32 O -0.384144 1.292315 33 O -0.373263 1.574633 34 O -0.355250 2.367346 35 O -0.348812 1.413687 36 O -0.328576 1.796841 37 O -0.319424 1.469885 38 O -0.317079 1.391340 39 O -0.286252 1.368566 40 O -0.198000 1.279604 41 O -0.185601 1.798688 42 V -0.006977 1.479619 43 V 0.010181 1.673667 44 V 0.083770 0.939878 45 V 0.112319 0.984341 46 V 0.119120 1.771707 47 V 0.122465 1.841709 48 V 0.123158 1.000068 49 V 0.135169 1.073535 50 V 0.144246 1.535746 51 V 0.145263 1.041250 52 V 0.163925 1.653022 53 V 0.171447 1.388939 54 V 0.177644 1.367553 55 V 0.192704 1.270969 56 V 0.197721 2.353044 57 V 0.203004 1.219677 58 V 0.228816 1.314929 59 V 0.236115 1.143410 60 V 0.242696 1.411941 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 2.525422 66 V 0.432155 1.929601 67 V 0.473978 1.814195 68 V 0.477944 1.842599 69 V 0.491399 1.615904 70 V 0.508273 2.036075 71 V 0.523157 2.095892 72 V 0.546507 2.522751 73 V 0.547872 1.755650 74 V 0.548669 2.108018 75 V 0.568897 2.371420 76 V 0.579354 2.171808 77 V 0.607446 2.323657 78 V 0.613359 1.951016 79 V 0.618222 1.942364 80 V 0.636316 2.359059 81 V 0.663101 2.521636 82 V 0.678638 2.532031 83 V 0.712839 2.399724 84 V 0.722948 2.418590 85 V 0.740949 2.512551 86 V 0.751915 2.579596 87 V 0.775339 2.174009 88 V 0.795756 2.393443 89 V 0.798762 2.614823 90 V 0.810664 2.533609 91 V 0.828479 2.500890 92 V 0.841997 2.285396 93 V 0.854436 2.766162 94 V 0.864518 2.706306 95 V 0.880619 2.597230 96 V 0.884470 2.488871 97 V 0.885196 2.711244 98 V 0.887090 2.868008 99 V 0.898057 2.577368 100 V 0.913803 2.700586 101 V 0.937174 2.656075 102 V 0.940279 2.589283 103 V 0.951222 2.714837 104 V 1.007967 2.256236 105 V 1.014397 2.335485 106 V 1.022972 2.836241 107 V 1.027194 2.465793 108 V 1.092047 3.076248 109 V 1.099177 2.655296 110 V 1.114142 2.822361 111 V 1.149191 2.615962 112 V 1.151811 2.999932 113 V 1.189381 2.470833 114 V 1.204061 2.547924 115 V 1.251296 2.394830 116 V 1.264441 2.522735 117 V 1.367271 2.620178 118 V 1.370433 2.851946 119 V 1.398344 2.557565 120 V 1.427153 2.655769 121 V 1.432168 2.569782 122 V 1.438606 2.643354 123 V 1.475733 2.604472 124 V 1.492054 2.727509 125 V 1.526436 2.731791 126 V 1.585305 2.729155 127 V 1.639972 2.848221 128 V 1.661075 2.867755 129 V 1.720402 2.847899 130 V 1.723417 2.955717 131 V 1.758449 2.889990 132 V 1.770896 3.084119 133 V 1.794201 3.089680 134 V 1.859997 3.080303 135 V 1.877740 3.223164 136 V 1.885292 3.368959 137 V 1.908433 3.243749 138 V 1.935590 3.247650 139 V 1.958243 3.420370 140 V 1.976492 3.549544 141 V 1.978283 3.712902 142 V 1.981006 3.537002 143 V 2.000547 3.502643 144 V 2.019345 3.666138 145 V 2.041530 3.521298 146 V 2.088856 3.490863 147 V 2.120258 3.689691 148 V 2.140783 3.517680 149 V 2.160261 3.640888 150 V 2.230032 3.505804 151 V 2.254890 3.549562 152 V 2.262092 3.557702 153 V 2.279792 3.600083 154 V 2.291937 3.680186 155 V 2.309526 3.817484 156 V 2.318516 3.601862 157 V 2.371180 3.779069 158 V 2.401492 3.844877 159 V 2.434364 3.875184 160 V 2.448046 3.771090 161 V 2.451423 3.854438 162 V 2.484060 3.927444 163 V 2.522272 3.909360 164 V 2.545400 4.007248 165 V 2.598870 4.362494 166 V 2.627362 4.427680 167 V 2.645162 4.262093 168 V 2.675715 4.223318 169 V 2.692962 4.304411 170 V 2.694418 4.369136 171 V 2.736160 4.291609 172 V 2.765836 4.302923 173 V 2.803849 4.577475 174 V 2.866823 4.485871 175 V 2.879870 4.651801 176 V 2.944552 4.768071 177 V 3.105786 4.916533 178 V 3.131141 4.838648 179 V 4.006180 10.862387 180 V 4.105676 10.794419 181 V 4.127678 10.147677 182 V 4.252013 10.394780 183 V 4.268109 10.249962 184 V 4.362042 10.479336 185 V 4.370213 10.258818 186 V 4.448551 10.340458 187 V 4.489378 10.367799 188 V 4.649643 10.705346 189 V 4.874503 11.552506 Total kinetic energy from orbitals= 4.958563019978D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RB3LYP|6-31G(d)|C9H12O2|RWZ15|14-No v-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,-0.3624844776,-0.237784675,0.0152899744|C,1.5532969755,-2.296818116 ,-1.0994596699|H,1.2733339737,-2.9466374605,-1.9117797891|C,1.55331655 9,-0.9076006031,-1.0992272101|H,1.2735075386,-0.2575474093,-1.91141896 13|H,-0.260118198,0.8423930161,-0.0785662116|C,0.083891245,-0.82344040 62,1.3394261285|H,1.0667460832,-0.4191011684,1.6053411834|H,-0.6057636 612,-0.4607016761,2.1142539245|C,0.0838216896,-2.3815989584,1.33920833 06|H,1.0666627909,-2.7861036092,1.6049304223|H,-0.6057965504,-2.744490 7158,2.113999186|C,-1.3048349764,-0.8982574596,-0.7583279924|H,-1.8703 210469,-0.3576060292,-1.5148428224|C,-0.3627094536,-2.9668363955,0.014 9485321|H,-0.260446908,-4.0469943487,-0.079240468|C,-1.3049228642,-2.3 060133754,-0.7585173899|H,-1.8704785129,-2.8463879238,-1.5151795502|O, 2.6366623219,-0.4543788781,-0.3500960672|C,3.2452974234,-1.6024819872, 0.2335838961|H,4.3219386646,-1.6024982699,0.018062164|H,3.0783577863,- 1.6026489544,1.3194864907|O,2.6365669871,-2.750362846,-0.3504501005||V ersion=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=7.425e-009|RMSF= 1.409e-005|Dipole=0.1114267,-0.0000201,-0.1023528|Quadrupole=-1.045433 9,-1.3285126,2.3739465,-0.0003534,2.0469147,-0.0005985|PG=C01 [X(C9H12 O2)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 15 minutes 20.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 16:56:00 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\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3624844776,-0.237784675,0.0152899744 C,0,1.5532969755,-2.296818116,-1.0994596699 H,0,1.2733339737,-2.9466374605,-1.9117797891 C,0,1.553316559,-0.9076006031,-1.0992272101 H,0,1.2735075386,-0.2575474093,-1.9114189613 H,0,-0.260118198,0.8423930161,-0.0785662116 C,0,0.083891245,-0.8234404062,1.3394261285 H,0,1.0667460832,-0.4191011684,1.6053411834 H,0,-0.6057636612,-0.4607016761,2.1142539245 C,0,0.0838216896,-2.3815989584,1.3392083306 H,0,1.0666627909,-2.7861036092,1.6049304223 H,0,-0.6057965504,-2.7444907158,2.113999186 C,0,-1.3048349764,-0.8982574596,-0.7583279924 H,0,-1.8703210469,-0.3576060292,-1.5148428224 C,0,-0.3627094536,-2.9668363955,0.0149485321 H,0,-0.260446908,-4.0469943487,-0.079240468 C,0,-1.3049228642,-2.3060133754,-0.7585173899 H,0,-1.8704785129,-2.8463879238,-1.5151795502 O,0,2.6366623219,-0.4543788781,-0.3500960672 C,0,3.2452974234,-1.6024819872,0.2335838961 H,0,4.3219386646,-1.6024982699,0.018062164 H,0,3.0783577863,-1.6026489544,1.3194864907 O,0,2.6365669871,-2.750362846,-0.3504501005 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3154 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.5151 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0773 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3892 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.3156 calculate D2E/DX2 analytically ! ! R8 R(2,23) 1.3929 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(4,19) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.5582 calculate D2E/DX2 analytically ! ! R14 R(8,22) 2.3514 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(10,15) 1.5151 calculate D2E/DX2 analytically ! ! R18 R(11,22) 2.3514 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0883 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.4078 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.3866 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0883 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.098 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.4245 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 99.6524 calculate D2E/DX2 analytically ! ! A2 A(4,1,7) 93.7317 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 98.9729 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 115.5317 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 119.224 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 120.2446 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 127.1095 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 88.4713 calculate D2E/DX2 analytically ! ! A9 A(3,2,23) 114.2789 calculate D2E/DX2 analytically ! ! A10 A(4,2,15) 106.8151 calculate D2E/DX2 analytically ! ! A11 A(4,2,23) 108.9964 calculate D2E/DX2 analytically ! ! A12 A(15,2,23) 106.8877 calculate D2E/DX2 analytically ! ! A13 A(1,4,2) 106.8194 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 88.4775 calculate D2E/DX2 analytically ! ! A15 A(1,4,19) 106.8891 calculate D2E/DX2 analytically ! ! A16 A(2,4,5) 127.1062 calculate D2E/DX2 analytically ! ! A17 A(2,4,19) 108.9943 calculate D2E/DX2 analytically ! ! A18 A(5,4,19) 114.2768 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 109.4982 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 107.6817 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 112.7311 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 105.668 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 111.6633 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.2788 calculate D2E/DX2 analytically ! ! A25 A(7,8,22) 123.5197 calculate D2E/DX2 analytically ! ! A26 A(7,10,11) 111.6635 calculate D2E/DX2 analytically ! ! A27 A(7,10,12) 109.2787 calculate D2E/DX2 analytically ! ! A28 A(7,10,15) 112.7309 calculate D2E/DX2 analytically ! ! A29 A(11,10,12) 105.6676 calculate D2E/DX2 analytically ! ! A30 A(11,10,15) 109.4981 calculate D2E/DX2 analytically ! ! A31 A(12,10,15) 107.6824 calculate D2E/DX2 analytically ! ! A32 A(10,11,22) 123.5216 calculate D2E/DX2 analytically ! ! A33 A(1,13,14) 120.2864 calculate D2E/DX2 analytically ! ! A34 A(1,13,17) 118.4527 calculate D2E/DX2 analytically ! ! A35 A(14,13,17) 119.7793 calculate D2E/DX2 analytically ! ! A36 A(2,15,10) 93.7276 calculate D2E/DX2 analytically ! ! A37 A(2,15,16) 99.6522 calculate D2E/DX2 analytically ! ! A38 A(2,15,17) 98.969 calculate D2E/DX2 analytically ! ! A39 A(10,15,16) 115.5326 calculate D2E/DX2 analytically ! ! A40 A(10,15,17) 120.2466 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 119.2247 calculate D2E/DX2 analytically ! ! A42 A(13,17,15) 118.4541 calculate D2E/DX2 analytically ! ! A43 A(13,17,18) 119.7791 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 120.2857 calculate D2E/DX2 analytically ! ! A45 A(4,19,20) 106.8832 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 109.7874 calculate D2E/DX2 analytically ! ! A47 A(19,20,22) 109.8879 calculate D2E/DX2 analytically ! ! A48 A(19,20,23) 107.3902 calculate D2E/DX2 analytically ! ! A49 A(21,20,22) 110.0597 calculate D2E/DX2 analytically ! ! A50 A(21,20,23) 109.7869 calculate D2E/DX2 analytically ! ! A51 A(22,20,23) 109.8873 calculate D2E/DX2 analytically ! ! A52 A(8,22,11) 60.4399 calculate D2E/DX2 analytically ! ! A53 A(8,22,20) 104.4817 calculate D2E/DX2 analytically ! ! A54 A(11,22,20) 104.481 calculate D2E/DX2 analytically ! ! A55 A(2,23,20) 106.8828 calculate D2E/DX2 analytically ! ! D1 D(6,1,4,2) -178.4083 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,5) -49.9135 calculate D2E/DX2 analytically ! ! D3 D(6,1,4,19) 65.0323 calculate D2E/DX2 analytically ! ! D4 D(7,1,4,2) 64.8979 calculate D2E/DX2 analytically ! ! D5 D(7,1,4,5) -166.6073 calculate D2E/DX2 analytically ! ! D6 D(7,1,4,19) -51.6615 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,2) -56.5226 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) 71.9722 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,19) -173.082 calculate D2E/DX2 analytically ! ! D10 D(4,1,7,8) 54.9336 calculate D2E/DX2 analytically ! ! D11 D(4,1,7,9) 169.3633 calculate D2E/DX2 analytically ! ! D12 D(4,1,7,10) -70.0212 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,8) -47.6206 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,9) 66.809 calculate D2E/DX2 analytically ! ! D15 D(6,1,7,10) -172.5755 calculate D2E/DX2 analytically ! ! D16 D(13,1,7,8) 157.5813 calculate D2E/DX2 analytically ! ! D17 D(13,1,7,9) -87.989 calculate D2E/DX2 analytically ! ! D18 D(13,1,7,10) 32.6265 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,14) -100.838 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,17) 65.2483 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,14) 5.5916 calculate D2E/DX2 analytically ! ! D22 D(6,1,13,17) 171.678 calculate D2E/DX2 analytically ! ! D23 D(7,1,13,14) 159.4708 calculate D2E/DX2 analytically ! ! D24 D(7,1,13,17) -34.4428 calculate D2E/DX2 analytically ! ! D25 D(3,2,4,1) 101.168 calculate D2E/DX2 analytically ! ! D26 D(3,2,4,5) -0.0105 calculate D2E/DX2 analytically ! ! D27 D(3,2,4,19) -143.6793 calculate D2E/DX2 analytically ! ! D28 D(15,2,4,1) -0.0002 calculate D2E/DX2 analytically ! ! D29 D(15,2,4,5) -101.1786 calculate D2E/DX2 analytically ! ! D30 D(15,2,4,19) 115.1526 calculate D2E/DX2 analytically ! ! D31 D(23,2,4,1) -115.1501 calculate D2E/DX2 analytically ! ! D32 D(23,2,4,5) 143.6715 calculate D2E/DX2 analytically ! ! D33 D(23,2,4,19) 0.0026 calculate D2E/DX2 analytically ! ! D34 D(3,2,15,10) 166.6063 calculate D2E/DX2 analytically ! ! D35 D(3,2,15,16) 49.9126 calculate D2E/DX2 analytically ! ! D36 D(3,2,15,17) -71.9727 calculate D2E/DX2 analytically ! ! D37 D(4,2,15,10) -64.8985 calculate D2E/DX2 analytically ! ! D38 D(4,2,15,16) 178.4077 calculate D2E/DX2 analytically ! ! D39 D(4,2,15,17) 56.5225 calculate D2E/DX2 analytically ! ! D40 D(23,2,15,10) 51.6605 calculate D2E/DX2 analytically ! ! D41 D(23,2,15,16) -65.0333 calculate D2E/DX2 analytically ! ! D42 D(23,2,15,17) 173.0815 calculate D2E/DX2 analytically ! ! D43 D(3,2,23,20) 154.4331 calculate D2E/DX2 analytically ! ! D44 D(4,2,23,20) 5.6414 calculate D2E/DX2 analytically ! ! D45 D(15,2,23,20) -109.4616 calculate D2E/DX2 analytically ! ! D46 D(1,4,19,20) 109.4621 calculate D2E/DX2 analytically ! ! D47 D(2,4,19,20) -5.6456 calculate D2E/DX2 analytically ! ! D48 D(5,4,19,20) -154.4256 calculate D2E/DX2 analytically ! ! D49 D(1,7,8,22) -101.4523 calculate D2E/DX2 analytically ! ! D50 D(9,7,8,22) 142.8289 calculate D2E/DX2 analytically ! ! D51 D(10,7,8,22) 24.1187 calculate D2E/DX2 analytically ! ! D52 D(1,7,10,11) 123.7609 calculate D2E/DX2 analytically ! ! D53 D(1,7,10,12) -119.7019 calculate D2E/DX2 analytically ! ! D54 D(1,7,10,15) -0.0045 calculate D2E/DX2 analytically ! ! D55 D(8,7,10,11) -0.0047 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,12) 116.5325 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,15) -123.7701 calculate D2E/DX2 analytically ! ! D58 D(9,7,10,11) -116.5423 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,12) -0.0052 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,15) 119.6922 calculate D2E/DX2 analytically ! ! D61 D(7,8,22,11) -26.0694 calculate D2E/DX2 analytically ! ! D62 D(7,8,22,20) 72.5823 calculate D2E/DX2 analytically ! ! D63 D(7,10,11,22) -24.1121 calculate D2E/DX2 analytically ! ! D64 D(12,10,11,22) -142.8219 calculate D2E/DX2 analytically ! ! D65 D(15,10,11,22) 101.4587 calculate D2E/DX2 analytically ! ! D66 D(7,10,15,2) 70.0228 calculate D2E/DX2 analytically ! ! D67 D(7,10,15,16) 172.575 calculate D2E/DX2 analytically ! ! D68 D(7,10,15,17) -32.6181 calculate D2E/DX2 analytically ! ! D69 D(11,10,15,2) -54.932 calculate D2E/DX2 analytically ! ! D70 D(11,10,15,16) 47.6202 calculate D2E/DX2 analytically ! ! D71 D(11,10,15,17) -157.5729 calculate D2E/DX2 analytically ! ! D72 D(12,10,15,2) -169.3614 calculate D2E/DX2 analytically ! ! D73 D(12,10,15,16) -66.8093 calculate D2E/DX2 analytically ! ! D74 D(12,10,15,17) 87.9976 calculate D2E/DX2 analytically ! ! D75 D(10,11,22,8) 26.0665 calculate D2E/DX2 analytically ! ! D76 D(10,11,22,20) -72.5863 calculate D2E/DX2 analytically ! ! D77 D(1,13,17,15) 0.0026 calculate D2E/DX2 analytically ! ! D78 D(1,13,17,18) -166.1588 calculate D2E/DX2 analytically ! ! D79 D(14,13,17,15) 166.1614 calculate D2E/DX2 analytically ! ! D80 D(14,13,17,18) 0.0 calculate D2E/DX2 analytically ! ! D81 D(2,15,17,13) -65.2475 calculate D2E/DX2 analytically ! ! D82 D(2,15,17,18) 100.8415 calculate D2E/DX2 analytically ! ! D83 D(10,15,17,13) 34.4369 calculate D2E/DX2 analytically ! ! D84 D(10,15,17,18) -159.4741 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,13) -171.6747 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) -5.5857 calculate D2E/DX2 analytically ! ! D87 D(4,19,20,21) 128.3555 calculate D2E/DX2 analytically ! ! D88 D(4,19,20,22) -110.4603 calculate D2E/DX2 analytically ! ! D89 D(4,19,20,23) 9.0363 calculate D2E/DX2 analytically ! ! D90 D(19,20,22,8) 27.6583 calculate D2E/DX2 analytically ! ! D91 D(19,20,22,11) 90.3008 calculate D2E/DX2 analytically ! ! D92 D(21,20,22,8) 148.6789 calculate D2E/DX2 analytically ! ! D93 D(21,20,22,11) -148.6785 calculate D2E/DX2 analytically ! ! D94 D(23,20,22,8) -90.3015 calculate D2E/DX2 analytically ! ! D95 D(23,20,22,11) -27.659 calculate D2E/DX2 analytically ! ! D96 D(19,20,23,2) -9.0346 calculate D2E/DX2 analytically ! ! D97 D(21,20,23,2) -128.3542 calculate D2E/DX2 analytically ! ! D98 D(22,20,23,2) 110.4624 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 -0.362484 -0.237785 0.015290 2 6 0 1.553297 -2.296818 -1.099460 3 1 0 1.273334 -2.946637 -1.911780 4 6 0 1.553317 -0.907601 -1.099227 5 1 0 1.273508 -0.257547 -1.911419 6 1 0 -0.260118 0.842393 -0.078566 7 6 0 0.083891 -0.823440 1.339426 8 1 0 1.066746 -0.419101 1.605341 9 1 0 -0.605764 -0.460702 2.114254 10 6 0 0.083822 -2.381599 1.339208 11 1 0 1.066663 -2.786104 1.604930 12 1 0 -0.605797 -2.744491 2.113999 13 6 0 -1.304835 -0.898257 -0.758328 14 1 0 -1.870321 -0.357606 -1.514843 15 6 0 -0.362709 -2.966836 0.014949 16 1 0 -0.260447 -4.046994 -0.079240 17 6 0 -1.304923 -2.306013 -0.758517 18 1 0 -1.870479 -2.846388 -1.515180 19 8 0 2.636662 -0.454379 -0.350096 20 6 0 3.245297 -1.602482 0.233584 21 1 0 4.321939 -1.602498 0.018062 22 1 0 3.078358 -1.602649 1.319486 23 8 0 2.636567 -2.750363 -0.350450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.025311 0.000000 3 H 3.705048 1.077269 0.000000 4 C 2.315404 1.389218 2.212759 0.000000 5 H 2.527661 2.212732 2.689090 1.077273 0.000000 6 H 1.089069 3.766344 4.479833 2.718965 2.630822 7 C 1.515117 3.205957 4.061167 2.848390 3.507623 8 H 2.145656 3.328438 4.336042 2.791070 3.526535 9 H 2.124741 4.284953 5.091152 3.897154 4.447356 10 C 2.558884 2.848446 3.507582 3.205940 4.061222 11 H 3.326161 2.791046 3.526434 3.328374 4.336023 12 H 3.278316 3.897232 4.447347 4.284946 5.091234 13 C 1.386627 3.200197 3.489021 2.878425 2.896201 14 H 2.151566 3.956545 4.091847 3.492352 3.170322 15 C 2.729052 2.315580 2.527712 3.025392 3.705178 16 H 3.811748 2.719123 2.630869 3.766418 4.479933 17 C 2.400945 2.878497 2.896174 3.200183 3.489083 18 H 3.379526 3.492433 3.170315 3.956550 4.091913 19 O 3.029076 2.264908 3.241739 1.392927 2.081985 20 C 3.863436 2.263178 3.209046 2.263194 3.209025 21 H 4.879167 3.065340 3.850323 3.065369 3.850289 22 H 3.924688 2.942615 3.937702 2.942621 3.937707 23 O 3.929520 1.392908 2.081989 2.264922 3.241710 6 7 8 9 10 6 H 0.000000 7 C 2.214508 0.000000 8 H 2.487465 1.095539 0.000000 9 H 2.574099 1.098891 1.748717 0.000000 10 C 3.538715 1.558159 2.210965 2.183133 0.000000 11 H 4.214320 2.210968 2.367002 2.909281 1.095540 12 H 4.218124 2.183132 2.909221 2.283789 1.098892 13 C 2.140881 2.516889 3.382443 2.988626 2.920330 14 H 2.468935 3.490387 4.285521 3.844487 4.007596 15 C 3.811758 2.558875 3.326206 3.278242 1.515110 16 H 4.889387 3.538712 4.214364 4.218075 2.214511 17 C 3.386209 2.920307 3.843576 3.485228 2.516898 18 H 4.273666 4.007574 4.925105 4.523692 3.490394 19 O 3.185386 3.083396 2.507911 4.072639 3.617309 20 C 4.285183 3.438645 2.833407 4.435229 3.438656 21 H 5.194427 4.507103 3.810008 5.475397 4.507112 22 H 4.367860 3.094252 2.351400 3.938077 3.094252 23 O 4.623051 3.617301 3.424067 4.672261 3.083414 11 12 13 14 15 11 H 0.000000 12 H 1.748715 0.000000 13 C 3.843560 3.485326 0.000000 14 H 4.925085 4.523797 1.088298 0.000000 15 C 2.145649 2.124745 2.400953 3.379532 0.000000 16 H 2.487468 2.574118 3.386215 4.273668 1.089069 17 C 3.382424 2.988711 1.407756 2.165178 1.386616 18 H 4.285501 3.844573 2.165176 2.488782 2.151550 19 O 3.424028 4.672250 3.987365 4.656060 3.929622 20 C 2.833373 4.435208 4.709939 5.547636 3.863545 21 H 3.809973 5.475370 5.723576 6.499510 4.879278 22 H 2.351374 3.938026 4.901618 5.837206 3.924764 23 O 2.507866 4.072649 4.373935 5.233845 3.029197 16 17 18 19 20 16 H 0.000000 17 C 2.140879 0.000000 18 H 2.468923 1.088299 0.000000 19 O 4.623147 4.373952 5.233875 0.000000 20 C 4.285294 4.709960 5.547670 1.424521 0.000000 21 H 5.194544 5.723599 6.499548 2.072167 1.098001 22 H 4.367938 4.901629 5.837225 2.073915 1.098660 23 O 3.185514 3.987394 4.656101 2.295984 1.424528 21 22 23 21 H 0.000000 22 H 1.800055 0.000000 23 O 2.072166 2.073913 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193922 -1.364522 0.078221 2 6 0 -0.758524 0.694551 -0.970911 3 1 0 -0.506214 1.344450 -1.792178 4 6 0 -0.758498 -0.694667 -0.970801 5 1 0 -0.506302 -1.344640 -1.792050 6 1 0 1.088469 -2.444694 -0.012215 7 6 0 0.792572 -0.778996 1.416749 8 1 0 -0.180716 -1.183388 1.715719 9 1 0 1.508049 -1.141781 2.167775 10 6 0 0.792591 0.779163 1.416667 11 1 0 -0.180711 1.183614 1.715515 12 1 0 1.508011 1.142008 2.167721 13 6 0 2.109549 -0.703953 -0.726769 14 1 0 2.649138 -1.244521 -1.502026 15 6 0 1.194060 1.364530 0.078113 16 1 0 1.088641 2.444693 -0.012467 17 6 0 2.109592 0.703803 -0.726837 18 1 0 2.649216 1.244261 -1.502147 19 8 0 -1.815874 -1.147987 -0.185497 20 6 0 -2.404450 0.000047 0.418537 21 1 0 -3.487765 0.000049 0.239554 22 1 0 -2.200877 0.000124 1.498172 23 8 0 -1.815853 1.147997 -0.185651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100547 1.0126960 0.9486300 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.256184850420 -2.578572706189 0.147815685603 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.256184850420 -2.578572706189 0.147815685603 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.256184850420 -2.578572706189 0.147815685603 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.256184850420 -2.578572706189 0.147815685603 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.433403159607 1.312511195779 -1.834756375459 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.433403159607 1.312511195779 -1.834756375459 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.433403159607 1.312511195779 -1.834756375459 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.433403159607 1.312511195779 -1.834756375459 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.956606557555 2.540642260019 -3.386726089231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.956606557555 2.540642260019 -3.386726089231 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -1.433353453061 -1.312729471010 -1.834548535355 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 12 SP 3 bf 34 - 37 -1.433353453061 -1.312729471010 -1.834548535355 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 13 SP 1 bf 38 - 41 -1.433353453061 -1.312729471010 -1.834548535355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -1.433353453061 -1.312729471010 -1.834548535355 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.956772247511 -2.541001531372 -3.386483461643 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.956772247511 -2.541001531372 -3.386483461643 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 2.056908213523 -4.619803046933 -0.023083184641 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 2.056908213523 -4.619803046933 -0.023083184641 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 19 S 6 bf 52 - 52 1.497743211515 -1.472088478731 2.677267345246 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 20 SP 3 bf 53 - 56 1.497743211515 -1.472088478731 2.677267345246 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 21 SP 1 bf 57 - 60 1.497743211515 -1.472088478731 2.677267345246 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 22 D 1 bf 61 - 66 1.497743211515 -1.472088478731 2.677267345246 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.341503354073 -2.236279257816 3.242239236674 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 -0.341503354073 -2.236279257816 3.242239236674 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 2.849799312321 -2.157654005436 4.096501029379 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 2.849799312321 -2.157654005436 4.096501029379 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 1.497780085540 1.472404483907 2.677112269583 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 28 SP 3 bf 72 - 75 1.497780085540 1.472404483907 2.677112269583 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 29 SP 1 bf 76 - 79 1.497780085540 1.472404483907 2.677112269583 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 1.497780085540 1.472404483907 2.677112269583 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.341494693721 2.236707164662 3.241854180697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -0.341494693721 2.236707164662 3.241854180697 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 2.849727054300 2.158081850337 4.096399942718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 2.849727054300 2.158081850337 4.096399942718 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 3.986469368425 -1.330277981866 -1.373394974459 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 36 SP 3 bf 91 - 94 3.986469368425 -1.330277981866 -1.373394974459 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 37 SP 1 bf 95 - 98 3.986469368425 -1.330277981866 -1.373394974459 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 3.986469368425 -1.330277981866 -1.373394974459 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.006146083506 -2.351803504669 -2.838417080001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.006146083506 -2.351803504669 -2.838417080001 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 2.256446810435 2.578587695331 0.147613070847 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 2.256446810435 2.578587695331 0.147613070847 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 2.256446810435 2.578587695331 0.147613070847 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 2.256446810435 2.578587695331 0.147613070847 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 2.057233109499 4.619800120750 -0.023559527572 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 2.057233109499 4.619800120750 -0.023559527572 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.986550458364 1.329995185857 -1.373522749351 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 3.986550458364 1.329995185857 -1.373522749351 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 3.986550458364 1.329995185857 -1.373522749351 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.986550458364 1.329995185857 -1.373522749351 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.006293266544 2.351312725149 -2.838646678043 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.006293266544 2.351312725149 -2.838646678043 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431503781432 -2.169380486002 -0.350538218464 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.431503781432 -2.169380486002 -0.350538218464 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.431503781432 -2.169380486002 -0.350538218464 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431503781432 -2.169380486002 -0.350538218464 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -4.543752068758 0.000088469638 0.790919763923 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 C20 Shell 58 SP 3 bf 157 - 160 -4.543752068758 0.000088469638 0.790919763923 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 C20 Shell 59 SP 1 bf 161 - 164 -4.543752068758 0.000088469638 0.790919763923 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -4.543752068758 0.000088469638 0.790919763923 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -6.590920410509 0.000093170213 0.452690661689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -6.590920410509 0.000093170213 0.452690661689 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 63 S 3 bf 173 - 173 -4.159055512407 0.000233872712 2.831134020755 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 64 S 1 bf 174 - 174 -4.159055512407 0.000233872712 2.831134020755 0.1612777588D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431465079012 2.169400464264 -0.350828788317 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 -3.431465079012 2.169400464264 -0.350828788317 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 -3.431465079012 2.169400464264 -0.350828788317 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431465079012 2.169400464264 -0.350828788317 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5230888862 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\rwz15\Desktop\Zcomp\Exercise2\exo opt+freq b3lyp_631gd TS.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) = -500.488668971 A.U. after 1 cycles NFock= 1 Conv=0.94D-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. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.08D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.80D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -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 0.22882 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 -- 0.84200 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 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 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 2.01935 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 2.30953 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 2.67571 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 4.10568 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 -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 2 2S 0.00008 -0.00013 0.00012 -0.00041 -0.00085 3 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 4 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 6 3S -0.00070 0.00091 -0.00079 0.00148 0.00369 7 3PX 0.00007 0.00011 0.00019 -0.00090 -0.00076 8 3PY -0.00034 0.00035 -0.00067 0.00037 0.00137 9 3PZ -0.00012 -0.00020 -0.00037 0.00000 -0.00002 10 4XX -0.00001 0.00003 0.00004 -0.00005 -0.00013 11 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 12 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 13 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 14 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 15 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 16 2 C 1S 0.00001 0.00000 -0.00012 0.70234 -0.70207 17 2S 0.00028 0.00014 -0.00038 0.03462 -0.03559 18 2PX -0.00026 -0.00004 -0.00006 -0.00041 0.00036 19 2PY 0.00014 0.00006 0.00014 0.00024 0.00010 20 2PZ 0.00021 0.00003 0.00002 0.00060 -0.00067 21 3S -0.00223 -0.00038 0.00089 -0.00717 0.01899 22 3PX 0.00110 -0.00008 -0.00066 -0.00005 -0.00024 23 3PY -0.00060 -0.00024 -0.00057 -0.00047 -0.00480 24 3PZ -0.00095 0.00016 0.00080 -0.00080 0.00264 25 4XX 0.00012 0.00000 0.00007 -0.00639 0.00611 26 4YY 0.00013 -0.00007 -0.00003 -0.00645 0.00589 27 4ZZ 0.00006 -0.00002 -0.00003 -0.00635 0.00604 28 4XY -0.00007 -0.00004 0.00004 -0.00009 -0.00002 29 4XZ -0.00007 -0.00001 -0.00018 -0.00019 0.00019 30 4YZ 0.00006 0.00005 0.00000 -0.00007 0.00001 31 3 H 1S 0.00009 0.00008 0.00006 -0.00026 0.00012 32 2S 0.00000 0.00012 0.00039 0.00139 -0.00070 33 4 C 1S -0.00001 0.00001 -0.00012 0.70173 0.70268 34 2S -0.00003 0.00031 -0.00038 0.03459 0.03562 35 2PX 0.00011 -0.00024 -0.00006 -0.00041 -0.00036 36 2PY 0.00002 -0.00015 -0.00014 -0.00024 0.00010 37 2PZ -0.00009 0.00019 0.00002 0.00060 0.00067 38 3S 0.00091 -0.00207 0.00089 -0.00715 -0.01900 39 3PX -0.00067 0.00088 -0.00066 -0.00005 0.00024 40 3PY -0.00013 0.00063 0.00057 0.00048 -0.00480 41 3PZ 0.00066 -0.00071 0.00080 -0.00080 -0.00264 42 4XX -0.00007 0.00010 0.00007 -0.00639 -0.00612 43 4YY -0.00013 0.00007 -0.00003 -0.00645 -0.00590 44 4ZZ -0.00005 0.00004 -0.00003 -0.00634 -0.00605 45 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00002 46 4XZ 0.00003 -0.00006 -0.00018 -0.00019 -0.00019 47 4YZ -0.00001 -0.00007 0.00000 0.00007 0.00001 48 5 H 1S 0.00002 0.00012 0.00006 -0.00026 -0.00012 49 2S 0.00010 0.00007 0.00039 0.00139 0.00070 50 6 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 51 2S -0.00007 0.00007 -0.00025 -0.00007 0.00001 52 7 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 53 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 54 2PX 0.00003 -0.00001 0.00006 0.00013 0.00015 55 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 56 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 57 3S 0.00048 0.00012 0.00051 -0.00023 0.00028 58 3PX -0.00002 -0.00012 -0.00002 -0.00054 -0.00141 59 3PY 0.00012 -0.00016 -0.00001 0.00019 0.00084 60 3PZ -0.00036 0.00029 -0.00041 -0.00027 -0.00056 61 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 62 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 63 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 64 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 65 4XZ -0.00002 0.00002 -0.00003 -0.00001 -0.00003 66 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 67 8 H 1S -0.00006 0.00008 -0.00007 -0.00004 -0.00018 68 2S 0.00012 -0.00043 0.00010 -0.00027 -0.00023 69 9 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 70 2S 0.00009 -0.00009 0.00012 0.00049 0.00082 71 10 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 72 2S 0.00000 -0.00006 -0.00005 -0.00012 0.00029 73 2PX -0.00002 0.00001 0.00006 0.00013 -0.00015 74 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 75 2PZ -0.00003 -0.00001 0.00000 0.00020 -0.00027 76 3S -0.00017 0.00047 0.00051 -0.00023 -0.00029 77 3PX -0.00009 -0.00008 -0.00002 -0.00054 0.00141 78 3PY 0.00020 -0.00002 0.00001 -0.00019 0.00084 79 3PZ 0.00044 -0.00014 -0.00041 -0.00027 0.00056 80 4XX 0.00002 -0.00001 -0.00003 -0.00006 0.00011 81 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 82 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 83 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 84 4XZ 0.00003 0.00000 -0.00003 -0.00001 0.00003 85 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 86 11 H 1S 0.00010 -0.00001 -0.00007 -0.00004 0.00018 87 2S -0.00042 -0.00014 0.00010 -0.00027 0.00023 88 12 H 1S -0.00003 -0.00001 0.00001 0.00005 -0.00013 89 2S -0.00012 0.00003 0.00012 0.00049 -0.00082 90 13 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 91 2S -0.00005 0.00010 -0.00007 -0.00010 -0.00006 92 2PX 0.00000 0.00000 0.00002 0.00007 0.00005 93 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 94 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 95 3S 0.00070 -0.00094 0.00019 0.00041 -0.00110 96 3PX -0.00029 0.00036 -0.00024 0.00002 0.00054 97 3PY 0.00027 -0.00002 0.00025 -0.00017 -0.00035 98 3PZ 0.00021 -0.00019 0.00019 -0.00007 -0.00056 99 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 100 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 101 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 102 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 103 4XZ -0.00001 0.00002 -0.00002 0.00000 -0.00001 104 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 105 14 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 106 2S 0.00009 -0.00004 0.00012 -0.00020 -0.00028 107 15 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 108 2S -0.00015 -0.00001 0.00012 -0.00041 0.00085 109 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 110 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 111 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 112 3S 0.00115 -0.00008 -0.00079 0.00148 -0.00369 113 3PX 0.00005 0.00012 0.00019 -0.00090 0.00076 114 3PY -0.00048 0.00009 0.00067 -0.00037 0.00137 115 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 116 4XX 0.00002 0.00001 0.00004 -0.00005 0.00013 117 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 118 4ZZ -0.00002 0.00000 0.00003 -0.00013 0.00020 119 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 120 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 121 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 122 16 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 123 2S 0.00010 -0.00002 -0.00025 -0.00007 -0.00001 124 17 C 1S 0.00002 0.00000 -0.00002 -0.00008 0.00004 125 2S 0.00011 0.00001 -0.00007 -0.00010 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0.00006 0.00002 146 3S -0.00397 0.01259 0.00114 0.00000 0.00351 147 3PX -0.00020 0.00031 -0.00053 0.00028 0.00045 148 3PY -0.00002 0.00039 -0.00039 -0.00072 0.00031 149 3PZ 0.00005 -0.00014 0.00039 -0.00014 0.00008 150 4XX 0.00238 -0.00787 -0.00010 -0.00015 -0.00038 151 4YY 0.00235 -0.00796 -0.00050 -0.00004 -0.00038 152 4ZZ 0.00238 -0.00787 -0.00002 -0.00008 -0.00034 153 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 154 4XZ 0.00001 0.00004 0.00020 0.00032 0.00037 155 4YZ 0.00000 -0.00002 -0.00020 0.00004 0.00013 156 20 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 157 2S 0.00017 0.00031 0.04864 -0.00058 0.00000 158 2PX 0.00008 0.00014 0.00077 0.00008 0.00000 159 2PY 0.00037 -0.00020 0.00000 0.00000 0.00008 160 2PZ -0.00010 -0.00018 -0.00066 -0.00010 0.00000 161 3S -0.00135 -0.00251 -0.01350 0.00274 0.00000 162 3PX -0.00020 -0.00038 -0.00060 0.00136 0.00000 163 3PY -0.00100 0.00054 0.00000 0.00000 0.00025 164 3PZ 0.00028 0.00051 -0.00001 -0.00099 0.00000 165 4XX 0.00004 0.00007 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160 2PZ 0.72498 161 3S 0.45538 162 3PX 0.24758 163 3PY 0.09851 164 3PZ 0.23709 165 4XX 0.01406 166 4YY 0.00334 167 4ZZ 0.01373 168 4XY 0.01769 169 4XZ 0.00681 170 4YZ 0.01935 171 21 H 1S 0.54013 172 2S 0.30934 173 22 H 1S 0.54160 174 2S 0.31780 175 23 O 1S 1.99234 176 2S 0.89932 177 2PX 0.93693 178 2PY 0.96353 179 2PZ 1.01239 180 3S 1.00628 181 3PX 0.52120 182 3PY 0.55962 183 3PZ 0.56884 184 4XX 0.00128 185 4YY -0.00122 186 4ZZ -0.00485 187 4XY 0.00766 188 4XZ 0.00371 189 4YZ 0.00695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999304 -0.006325 0.001041 0.109709 -0.018644 0.361915 2 C -0.006325 4.923700 0.381023 0.490187 -0.042181 0.001100 3 H 0.001041 0.381023 0.540716 -0.042181 -0.000192 -0.000034 4 C 0.109709 0.490187 -0.042181 4.923724 0.381023 -0.008908 5 H -0.018644 -0.042181 -0.000192 0.381023 0.540728 -0.000380 6 H 0.361915 0.001100 -0.000034 -0.008908 -0.000380 0.613631 7 C 0.374480 -0.014421 0.000286 -0.004127 0.000462 -0.051197 8 H -0.033808 0.000554 -0.000050 -0.010500 0.000522 -0.000666 9 H -0.039440 0.000341 0.000003 0.002065 -0.000059 -0.000656 10 C -0.033026 -0.004120 0.000461 -0.014418 0.000286 0.005215 11 H 0.001388 -0.010503 0.000522 0.000554 -0.000050 -0.000156 12 H 0.002384 0.002064 -0.000059 0.000341 0.000003 -0.000112 13 C 0.553358 -0.022841 0.002108 -0.016910 -0.004215 -0.042416 14 H -0.052127 -0.000074 0.000020 0.000631 0.000298 -0.007993 15 C -0.022705 0.109689 -0.018636 -0.006324 0.001041 0.000137 16 H 0.000137 -0.008905 -0.000380 0.001100 -0.000034 -0.000004 17 C -0.043948 -0.016893 -0.004215 -0.022836 0.002107 0.007379 18 H 0.006076 0.000631 0.000298 -0.000074 0.000020 -0.000145 19 O -0.010801 -0.039161 0.002500 0.230624 -0.036734 0.000524 20 C 0.000261 -0.058170 0.005649 -0.058171 0.005648 -0.000038 21 H -0.000074 0.003980 0.000082 0.003981 0.000082 0.000000 22 H 0.000713 0.004885 -0.000394 0.004884 -0.000394 0.000009 23 O -0.000388 0.230635 -0.036733 -0.039162 0.002500 -0.000011 7 8 9 10 11 12 1 C 0.374480 -0.033808 -0.039440 -0.033026 0.001388 0.002384 2 C -0.014421 0.000554 0.000341 -0.004120 -0.010503 0.002064 3 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 4 C -0.004127 -0.010500 0.002065 -0.014418 0.000554 0.000341 5 H 0.000462 0.000522 -0.000059 0.000286 -0.000050 0.000003 6 H -0.051197 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 7 C 5.060551 0.352752 0.375826 0.333676 -0.027673 -0.034064 8 H 0.352752 0.605941 -0.042572 -0.027674 -0.012410 0.004405 9 H 0.375826 -0.042572 0.602105 -0.034062 0.004406 -0.012450 10 C 0.333676 -0.027674 -0.034062 5.060547 0.352749 0.375828 11 H -0.027673 -0.012410 0.004406 0.352749 0.605945 -0.042574 12 H -0.034064 0.004405 -0.012450 0.375828 -0.042574 0.602108 13 C -0.023523 0.003494 -0.005867 -0.031229 0.001073 0.001688 14 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 15 C -0.033027 0.001389 0.002384 0.374486 -0.033808 -0.039440 16 H 0.005215 -0.000156 -0.000112 -0.051198 -0.000666 -0.000656 17 C -0.031230 0.001073 0.001689 -0.023525 0.003494 -0.005866 18 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 19 O -0.004492 0.013070 0.000029 0.000320 0.000123 -0.000028 20 C -0.000444 -0.000290 -0.000014 -0.000445 -0.000290 -0.000014 21 H 0.000065 0.000258 -0.000002 0.000065 0.000259 -0.000002 22 H 0.000522 -0.001799 0.000088 0.000522 -0.001799 0.000088 23 O 0.000321 0.000123 -0.000028 -0.004493 0.013073 0.000029 13 14 15 16 17 18 1 C 0.553358 -0.052127 -0.022705 0.000137 -0.043948 0.006076 2 C -0.022841 -0.000074 0.109689 -0.008905 -0.016893 0.000631 3 H 0.002108 0.000020 -0.018636 -0.000380 -0.004215 0.000298 4 C -0.016910 0.000631 -0.006324 0.001100 -0.022836 -0.000074 5 H -0.004215 0.000298 0.001041 -0.000034 0.002107 0.000020 6 H -0.042416 -0.007993 0.000137 -0.000004 0.007379 -0.000145 7 C -0.023523 0.005698 -0.033027 0.005215 -0.031230 -0.000156 8 H 0.003494 -0.000199 0.001389 -0.000156 0.001073 0.000017 9 H -0.005867 -0.000050 0.002384 -0.000112 0.001689 -0.000001 10 C -0.031229 -0.000156 0.374486 -0.051198 -0.023525 0.005698 11 H 0.001073 0.000017 -0.033808 -0.000666 0.003494 -0.000199 12 H 0.001688 -0.000001 -0.039440 -0.000656 -0.005866 -0.000050 13 C 4.906300 0.367132 -0.043952 0.007379 0.509959 -0.051750 14 H 0.367132 0.624215 0.006076 -0.000145 -0.051748 -0.007408 15 C -0.043952 0.006076 4.999278 0.361915 0.553386 -0.052127 16 H 0.007379 -0.000145 0.361915 0.613630 -0.042415 -0.007994 17 C 0.509959 -0.051748 0.553386 -0.042415 4.906244 0.367131 18 H -0.051750 -0.007408 -0.052127 -0.007994 0.367131 0.624218 19 O 0.000580 -0.000014 -0.000388 -0.000011 0.000474 0.000001 20 C -0.000126 0.000000 0.000261 -0.000038 -0.000126 0.000000 21 H 0.000006 0.000000 -0.000074 0.000000 0.000006 0.000000 22 H -0.000061 0.000000 0.000713 0.000009 -0.000061 0.000000 23 O 0.000474 0.000001 -0.010799 0.000524 0.000580 -0.000014 19 20 21 22 23 1 C -0.010801 0.000261 -0.000074 0.000713 -0.000388 2 C -0.039161 -0.058170 0.003980 0.004885 0.230635 3 H 0.002500 0.005649 0.000082 -0.000394 -0.036733 4 C 0.230624 -0.058171 0.003981 0.004884 -0.039162 5 H -0.036734 0.005648 0.000082 -0.000394 0.002500 6 H 0.000524 -0.000038 0.000000 0.000009 -0.000011 7 C -0.004492 -0.000444 0.000065 0.000522 0.000321 8 H 0.013070 -0.000290 0.000258 -0.001799 0.000123 9 H 0.000029 -0.000014 -0.000002 0.000088 -0.000028 10 C 0.000320 -0.000445 0.000065 0.000522 -0.004493 11 H 0.000123 -0.000290 0.000259 -0.001799 0.013073 12 H -0.000028 -0.000014 -0.000002 0.000088 0.000029 13 C 0.000580 -0.000126 0.000006 -0.000061 0.000474 14 H -0.000014 0.000000 0.000000 0.000000 0.000001 15 C -0.000388 0.000261 -0.000074 0.000713 -0.010799 16 H -0.000011 -0.000038 0.000000 0.000009 0.000524 17 C 0.000474 -0.000126 0.000006 -0.000061 0.000580 18 H 0.000001 0.000000 0.000000 0.000000 -0.000014 19 O 8.190605 0.255639 -0.035479 -0.050904 -0.042474 20 C 0.255639 4.669087 0.366201 0.360629 0.255630 21 H -0.035479 0.366201 0.618340 -0.072749 -0.035478 22 H -0.050904 0.360629 -0.072749 0.665400 -0.050904 23 O -0.042474 0.255630 -0.035478 -0.050904 8.190587 Mulliken charges: 1 1 C -0.149480 2 C 0.074804 3 H 0.168164 4 C 0.074788 5 H 0.168161 6 H 0.122808 7 C -0.285500 8 H 0.146523 9 H 0.146377 10 C -0.285509 11 H 0.146525 12 H 0.146376 13 C -0.110662 14 H 0.115826 15 C -0.149475 16 H 0.122805 17 C -0.110660 18 H 0.115827 19 O -0.474003 20 C 0.199161 21 H 0.150533 22 H 0.140603 23 O -0.473992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026672 2 C 0.242968 4 C 0.242949 7 C 0.007400 10 C 0.007392 13 C 0.005164 15 C -0.026670 17 C 0.005167 19 O -0.474003 20 C 0.490297 23 O -0.473992 APT charges: 1 1 C 0.123548 2 C 0.345807 3 H 0.008130 4 C 0.345748 5 H 0.008120 6 H -0.027095 7 C 0.068951 8 H -0.021301 9 H -0.041900 10 C 0.068951 11 H -0.021301 12 H -0.041902 13 C -0.099235 14 H 0.001914 15 C 0.123492 16 H -0.027097 17 C -0.099146 18 H 0.001910 19 O -0.678455 20 C 0.788441 21 H -0.078391 22 H -0.070682 23 O -0.678506 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096453 2 C 0.353937 4 C 0.353869 7 C 0.005750 10 C 0.005748 13 C -0.097321 15 C 0.096395 17 C -0.097237 19 O -0.678455 20 C 0.639368 23 O -0.678506 Electronic spatial extent (au): = 1462.9349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= -0.0002 XZ= -2.5914 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0002 XZ= -2.5914 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3439 YYY= -0.0006 ZZZ= -4.5868 XYY= 4.5873 XXY= 0.0011 XXZ= 2.3254 XZZ= -4.2952 YZZ= 0.0004 YYZ= -4.6289 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3983 YYYY= -454.0305 ZZZZ= -400.8071 XXXY= -0.0024 XXXZ= -25.2348 YYYX= 0.0002 YYYZ= 0.0002 ZZZX= 1.4109 ZZZY= -0.0015 XXYY= -270.3234 XXZZ= -230.4652 YYZZ= -137.0198 XXYZ= 0.0015 YYXZ= -2.4751 ZZXY= 0.0004 N-N= 6.505230888862D+02 E-N=-2.466014743725D+03 KE= 4.958563020106D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176837 29.026230 2 O -19.176830 29.026279 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186434 15.889973 7 O -10.186413 15.884544 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107127 2.296509 13 O -1.013173 2.785702 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 1.895180 19 O -0.614510 1.756409 20 O -0.603977 1.457276 21 O -0.584675 1.408520 22 O -0.532358 1.336068 23 O -0.511508 1.178771 24 O -0.494175 0.996072 25 O -0.470196 1.352484 26 O -0.446704 1.573936 27 O -0.443555 1.142266 28 O -0.441061 1.574447 29 O -0.405576 1.357472 30 O -0.397902 1.212948 31 O -0.389630 1.719082 32 O -0.384144 1.292313 33 O -0.373263 1.574634 34 O -0.355250 2.367346 35 O -0.348812 1.413687 36 O -0.328576 1.796841 37 O -0.319424 1.469884 38 O -0.317079 1.391340 39 O -0.286252 1.368566 40 O -0.198000 1.279604 41 O -0.185601 1.798688 42 V -0.006977 1.479619 43 V 0.010181 1.673667 44 V 0.083770 0.939878 45 V 0.112319 0.984341 46 V 0.119120 1.771707 47 V 0.122465 1.841709 48 V 0.123158 1.000068 49 V 0.135169 1.073535 50 V 0.144246 1.535747 51 V 0.145263 1.041250 52 V 0.163925 1.653022 53 V 0.171447 1.388940 54 V 0.177644 1.367553 55 V 0.192704 1.270970 56 V 0.197721 2.353043 57 V 0.203004 1.219677 58 V 0.228816 1.314929 59 V 0.236115 1.143410 60 V 0.242696 1.411941 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 2.525423 66 V 0.432155 1.929601 67 V 0.473978 1.814195 68 V 0.477944 1.842599 69 V 0.491399 1.615904 70 V 0.508273 2.036075 71 V 0.523157 2.095892 72 V 0.546507 2.522751 73 V 0.547872 1.755650 74 V 0.548669 2.108018 75 V 0.568897 2.371420 76 V 0.579354 2.171808 77 V 0.607446 2.323657 78 V 0.613359 1.951016 79 V 0.618222 1.942363 80 V 0.636316 2.359059 81 V 0.663101 2.521636 82 V 0.678638 2.532031 83 V 0.712839 2.399724 84 V 0.722948 2.418590 85 V 0.740949 2.512551 86 V 0.751915 2.579596 87 V 0.775339 2.174009 88 V 0.795756 2.393443 89 V 0.798762 2.614823 90 V 0.810664 2.533609 91 V 0.828479 2.500890 92 V 0.841997 2.285396 93 V 0.854436 2.766162 94 V 0.864518 2.706306 95 V 0.880619 2.597229 96 V 0.884470 2.488871 97 V 0.885196 2.711244 98 V 0.887090 2.868009 99 V 0.898057 2.577368 100 V 0.913803 2.700586 101 V 0.937174 2.656075 102 V 0.940279 2.589283 103 V 0.951222 2.714837 104 V 1.007967 2.256236 105 V 1.014397 2.335486 106 V 1.022972 2.836241 107 V 1.027194 2.465793 108 V 1.092047 3.076248 109 V 1.099177 2.655296 110 V 1.114142 2.822361 111 V 1.149191 2.615962 112 V 1.151811 2.999932 113 V 1.189381 2.470833 114 V 1.204061 2.547924 115 V 1.251296 2.394830 116 V 1.264441 2.522735 117 V 1.367271 2.620178 118 V 1.370433 2.851946 119 V 1.398344 2.557565 120 V 1.427153 2.655769 121 V 1.432168 2.569782 122 V 1.438606 2.643355 123 V 1.475733 2.604472 124 V 1.492054 2.727509 125 V 1.526436 2.731791 126 V 1.585305 2.729155 127 V 1.639972 2.848221 128 V 1.661075 2.867755 129 V 1.720402 2.847899 130 V 1.723417 2.955717 131 V 1.758449 2.889990 132 V 1.770896 3.084119 133 V 1.794201 3.089680 134 V 1.859997 3.080303 135 V 1.877740 3.223164 136 V 1.885292 3.368959 137 V 1.908433 3.243749 138 V 1.935590 3.247650 139 V 1.958243 3.420370 140 V 1.976492 3.549544 141 V 1.978282 3.712905 142 V 1.981006 3.536999 143 V 2.000547 3.502643 144 V 2.019345 3.666138 145 V 2.041530 3.521298 146 V 2.088856 3.490863 147 V 2.120258 3.689691 148 V 2.140783 3.517680 149 V 2.160261 3.640888 150 V 2.230032 3.505804 151 V 2.254890 3.549562 152 V 2.262092 3.557702 153 V 2.279792 3.600083 154 V 2.291937 3.680187 155 V 2.309526 3.817484 156 V 2.318516 3.601862 157 V 2.371180 3.779069 158 V 2.401492 3.844877 159 V 2.434364 3.875184 160 V 2.448046 3.771090 161 V 2.451423 3.854438 162 V 2.484060 3.927444 163 V 2.522272 3.909359 164 V 2.545400 4.007248 165 V 2.598870 4.362494 166 V 2.627362 4.427680 167 V 2.645162 4.262093 168 V 2.675715 4.223318 169 V 2.692962 4.304411 170 V 2.694418 4.369136 171 V 2.736160 4.291609 172 V 2.765836 4.302923 173 V 2.803849 4.577475 174 V 2.866823 4.485871 175 V 2.879870 4.651801 176 V 2.944552 4.768071 177 V 3.105786 4.916533 178 V 3.131141 4.838648 179 V 4.006180 10.862387 180 V 4.105676 10.794419 181 V 4.127678 10.147677 182 V 4.252013 10.394780 183 V 4.268109 10.249962 184 V 4.362042 10.479336 185 V 4.370213 10.258818 186 V 4.448551 10.340458 187 V 4.489378 10.367799 188 V 4.649643 10.705346 189 V 4.874503 11.552506 Total kinetic energy from orbitals= 4.958563020106D+02 Exact polarizability: 121.195 -0.001 96.577 -6.400 0.000 86.091 Approx polarizability: 204.024 -0.005 180.116 -8.212 -0.001 127.239 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 --- -528.9512 -6.1666 -0.0007 0.0001 0.0011 2.3409 Low frequencies --- 12.7482 98.5152 123.2549 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5912449 5.1139813 9.0103053 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 -- -528.9512 98.5096 123.2506 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0884 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 2 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 3 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 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 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 7 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 8 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 9 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.05 0.01 0.02 10 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 11 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 12 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 13 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 14 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 15 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 16 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 17 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 18 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 19 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 20 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 21 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 22 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 23 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1225 172.9613 199.8832 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4461 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.07 0.16 0.04 0.00 0.06 0.00 -0.02 0.01 2 6 0.06 0.07 0.09 0.02 0.00 0.09 0.01 0.02 0.00 3 1 -0.09 0.09 0.06 0.09 -0.01 0.10 0.00 0.03 0.01 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 0.28 -0.08 0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 7 6 -0.03 0.01 0.05 0.21 0.00 0.11 0.16 0.01 0.05 8 1 -0.10 0.05 -0.13 0.24 0.02 0.23 0.31 -0.16 0.31 9 1 -0.20 0.04 0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 10 6 0.03 0.01 -0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 11 1 0.10 0.05 0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 12 1 0.20 0.04 -0.23 0.30 0.01 0.02 -0.42 0.21 0.10 13 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 14 1 0.16 -0.05 0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 15 6 -0.21 -0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 16 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 17 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 18 1 -0.16 -0.05 -0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 19 8 -0.08 0.02 -0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 20 6 0.00 -0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 21 1 0.00 0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 22 1 0.00 -0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 23 8 0.08 0.02 0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 7 8 9 A A A Frequencies -- 244.3110 278.3898 369.6471 Red. masses -- 6.9595 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 0.12 -0.01 0.04 2 6 0.12 -0.25 0.00 -0.05 0.01 0.12 0.12 0.00 0.16 3 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 0.18 -0.01 0.17 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 0.09 -0.06 0.08 0.01 -0.12 0.20 -0.03 0.08 7 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 8 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 -0.19 -0.01 -0.28 9 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 -0.32 0.00 0.15 10 6 0.04 0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 11 1 0.05 0.10 0.06 -0.01 0.00 -0.14 -0.19 0.01 -0.28 12 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 -0.32 0.00 0.15 13 6 -0.02 0.12 -0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 14 1 -0.02 0.14 -0.05 0.46 0.00 0.23 -0.15 -0.02 -0.18 15 6 0.06 0.10 0.08 0.05 -0.01 -0.10 0.12 0.01 0.04 16 1 0.00 0.09 0.06 0.08 -0.01 -0.12 0.20 0.03 0.08 17 6 0.02 0.12 0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 18 1 0.02 0.14 0.05 0.46 0.00 0.23 -0.15 0.02 -0.18 19 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 -0.03 0.01 -0.03 20 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 0.01 21 1 0.00 0.35 0.00 -0.14 0.00 0.13 -0.01 0.00 0.07 22 1 0.00 -0.08 0.00 -0.04 0.00 0.04 0.05 0.00 0.00 23 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 -0.03 -0.01 -0.03 10 11 12 A A A Frequencies -- 507.8307 539.4903 592.9267 Red. masses -- 4.7182 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8416 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.11 -0.03 -0.01 2 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 3 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.24 -0.04 -0.23 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 0.24 -0.04 0.23 6 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.02 0.02 7 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.06 -0.04 8 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 9 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.17 0.03 0.11 10 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.06 0.04 11 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.05 0.08 0.25 12 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.11 13 6 0.14 0.04 0.20 0.21 -0.14 0.00 -0.04 -0.06 -0.16 14 1 0.31 -0.03 0.37 0.45 -0.05 0.11 -0.18 0.04 -0.33 15 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.10 -0.04 0.01 16 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.02 -0.02 17 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.06 0.16 18 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 0.18 0.04 0.33 19 8 -0.06 0.03 -0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 20 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 21 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 23 8 0.06 0.03 0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 13 14 15 A A A Frequencies -- 595.6482 707.4177 745.6982 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8932 31.6174 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 2 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 3 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 4 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 5 1 -0.20 0.00 -0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 6 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 7 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 8 1 -0.09 -0.04 -0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 9 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 10 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 11 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 12 1 -0.14 0.11 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 13 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 14 1 0.03 -0.21 -0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 15 6 0.02 -0.31 0.02 0.01 0.05 0.01 0.01 0.01 0.01 16 1 0.04 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 17 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 18 1 0.03 0.21 -0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 19 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 21 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 22 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 23 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.9342 811.9934 834.9571 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7152 0.0034 19.2615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 2 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 3 1 0.37 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 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 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 7 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 8 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 9 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 10 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 11 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.05 12 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 13 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 14 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 15 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 -0.02 0.02 -0.01 16 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 17 6 -0.03 0.00 -0.03 0.10 0.04 0.02 -0.06 -0.01 0.00 18 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 19 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 20 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 21 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 22 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 23 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 840.1828 855.6427 875.7957 Red. masses -- 2.2425 1.4325 3.2584 Frc consts -- 0.9327 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 2 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 3 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 4 6 0.00 0.00 -0.01 0.01 -0.01 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 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 7 6 0.11 0.14 -0.10 -0.04 0.06 -0.08 -0.02 0.01 0.01 8 1 -0.08 0.41 -0.35 0.13 -0.17 0.17 -0.01 0.04 0.05 9 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 10 6 0.11 -0.14 -0.10 -0.04 -0.06 -0.08 0.02 0.01 -0.01 11 1 -0.08 -0.41 -0.35 0.13 0.17 0.17 0.01 0.04 -0.05 12 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 13 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 14 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 15 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 16 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 17 6 -0.05 -0.01 0.05 0.01 -0.01 0.04 0.04 0.02 0.03 18 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 20 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 21 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8135 948.4827 961.8780 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6377 48.5491 1.5841 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 2 6 -0.03 0.00 0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 3 1 0.01 0.11 0.11 -0.39 0.20 0.06 0.12 0.20 0.15 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 0.05 0.11 0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 7 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 8 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 9 1 0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 10 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 11 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 12 1 -0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 13 6 -0.04 -0.04 0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 14 1 -0.22 -0.24 0.07 0.22 0.04 0.11 -0.24 0.10 -0.20 15 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 16 1 -0.05 0.11 -0.25 0.05 -0.02 0.08 0.50 0.07 0.15 17 6 0.04 -0.04 -0.04 0.02 0.01 0.04 0.03 -0.03 0.04 18 1 0.22 -0.24 -0.07 -0.22 0.04 -0.11 -0.24 -0.10 -0.20 19 8 -0.01 -0.04 0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 20 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 21 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 23 8 0.01 -0.04 -0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 25 26 27 A A A Frequencies -- 962.4827 1006.9300 1012.1106 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8735 19.5962 7.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 2 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 0.02 0.02 0.01 3 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 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 0.13 -0.11 -0.01 -0.23 0.01 -0.02 0.49 0.00 0.33 7 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 8 1 0.02 0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 9 1 0.06 0.08 -0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 10 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 11 1 -0.02 0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 12 1 -0.06 0.07 0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 13 6 0.03 0.04 0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 14 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 15 6 0.01 -0.10 0.02 0.02 0.03 0.04 0.05 0.09 0.04 16 1 -0.13 -0.11 0.01 -0.23 -0.01 -0.03 -0.49 0.00 -0.33 17 6 -0.03 0.04 -0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 18 1 0.52 0.13 0.33 0.09 0.01 0.04 0.15 0.02 0.27 19 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 0.01 -0.01 0.00 20 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 21 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2487 1053.6158 1071.0840 Red. masses -- 2.7677 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3799 IR Inten -- 5.1600 5.9489 97.2636 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.13 0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 2 6 0.01 -0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 3 1 -0.01 -0.13 -0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 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 0.15 0.17 -0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 7 6 0.03 -0.15 -0.06 0.17 0.01 0.01 -0.01 0.01 0.02 8 1 0.05 -0.32 -0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 9 1 0.03 -0.17 -0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 10 6 0.03 0.15 -0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 11 1 0.05 0.32 -0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 12 1 0.03 0.17 -0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 13 6 -0.11 0.11 0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 14 1 0.03 0.07 0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 15 6 0.05 -0.13 0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 16 1 0.15 -0.17 -0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 17 6 -0.11 -0.11 0.07 0.03 0.02 -0.06 0.01 0.03 0.00 18 1 0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 19 8 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 20 6 -0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 0.13 21 1 -0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 22 1 -0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 23 8 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.2430 1111.4627 1158.0998 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6335 0.6261 6.9879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 2 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 3 1 -0.58 -0.12 -0.04 0.03 -0.03 0.00 0.02 -0.01 -0.01 4 6 0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 5 1 0.58 -0.12 0.04 0.03 0.03 0.00 0.02 0.01 -0.01 6 1 0.04 -0.03 0.01 0.10 0.03 -0.31 0.02 0.00 -0.02 7 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 8 1 -0.01 0.05 -0.09 -0.01 0.16 0.12 -0.01 0.03 0.02 9 1 -0.05 -0.01 0.08 -0.03 0.24 0.11 0.01 -0.03 -0.02 10 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 11 1 0.01 0.05 0.09 -0.01 -0.16 0.12 -0.01 -0.03 0.02 12 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 0.01 0.03 -0.02 13 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 14 1 0.01 0.01 0.02 0.13 0.47 -0.10 -0.01 -0.02 0.01 15 6 0.02 -0.01 0.02 0.04 0.00 -0.06 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 6 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 18 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 -0.01 0.02 0.01 19 8 -0.10 0.04 0.10 0.01 0.00 0.00 0.02 0.01 0.05 20 6 0.00 -0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 21 1 0.00 0.16 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 22 1 0.00 0.19 0.00 -0.01 0.00 0.01 0.61 0.00 -0.29 23 8 0.10 0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 0.05 34 35 36 A A A Frequencies -- 1184.5140 1184.7514 1206.1423 Red. masses -- 1.1412 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1521 0.0178 208.1164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 2 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 3 1 0.00 0.03 0.05 0.00 -0.01 -0.01 -0.31 0.31 0.18 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 -0.19 -0.02 0.37 -0.29 -0.05 0.45 0.10 0.00 -0.18 7 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 8 1 0.06 -0.29 -0.19 0.01 -0.05 -0.04 0.02 -0.01 -0.02 9 1 -0.02 0.02 0.05 0.01 -0.10 -0.05 -0.07 0.27 0.20 10 6 0.01 0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 11 1 0.06 0.28 -0.19 -0.01 -0.06 0.04 0.02 0.01 -0.02 12 1 -0.02 -0.03 0.05 -0.01 -0.10 0.04 -0.07 -0.27 0.20 13 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 14 1 0.18 0.38 -0.16 0.16 0.35 -0.14 -0.10 -0.23 0.09 15 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 16 1 -0.18 0.02 0.36 0.30 -0.05 -0.46 0.10 0.00 -0.18 17 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 0.01 0.00 18 1 0.17 -0.37 -0.15 -0.17 0.37 0.15 -0.10 0.23 0.09 19 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 20 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 0.06 21 1 -0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 0.09 22 1 0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.03 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1207.9871 1236.3025 1298.8938 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1286 3.1932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 2 6 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 3 1 0.02 -0.03 -0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 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 0.01 0.00 -0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 7 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 8 1 0.00 -0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 9 1 0.00 0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 10 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 11 1 0.00 -0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 12 1 0.00 0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 14 1 0.00 -0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 15 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 16 1 -0.01 0.00 0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 18 1 0.00 -0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 19 8 0.02 0.01 0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 20 6 0.00 -0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 21 1 0.00 0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 23 8 -0.02 0.01 -0.02 0.03 0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2535 1318.6904 1371.3466 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0281 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.02 0.10 -0.02 -0.01 0.03 2 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 3 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 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 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 7 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 8 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 9 1 -0.01 0.05 0.03 -0.07 0.23 0.17 0.08 -0.24 -0.18 10 6 0.00 0.00 0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 11 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 12 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 -0.08 -0.24 0.19 13 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.04 0.02 14 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 15 6 0.00 0.00 0.00 -0.05 -0.02 0.10 0.02 -0.01 -0.03 16 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 17 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 18 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 19 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 22 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4341 1453.8151 1464.4761 Red. masses -- 1.5893 2.5655 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0219 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 0.21 0.01 -0.04 0.03 0.03 3 1 0.01 0.00 0.01 0.39 -0.15 -0.17 0.10 -0.14 -0.05 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 0.21 0.05 -0.30 0.04 -0.03 -0.27 0.01 0.00 0.00 7 6 0.03 -0.05 -0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 8 1 -0.01 0.24 0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 9 1 -0.07 0.16 0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 10 6 -0.03 -0.05 0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 11 1 0.01 0.24 -0.16 0.07 0.20 -0.11 0.02 0.05 0.00 12 1 0.07 0.16 -0.11 0.02 0.24 -0.17 -0.02 0.02 0.01 13 6 -0.01 -0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 14 1 0.20 0.39 -0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 15 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 16 1 -0.21 0.05 0.30 0.04 0.03 -0.27 -0.01 0.00 0.00 17 6 0.01 -0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 18 1 -0.20 0.39 0.16 -0.05 0.07 0.00 0.00 0.01 0.01 19 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 20 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 21 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 22 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 -0.70 0.00 23 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 46 47 48 A A A Frequencies -- 1482.7942 1521.1315 1540.2702 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0679 1.3317 6.2176 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.12 0.01 0.01 -0.01 0.02 0.02 -0.02 2 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 3 1 0.11 -0.04 -0.06 -0.01 0.01 0.00 0.06 -0.03 -0.05 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 -0.30 0.00 0.41 -0.02 0.01 0.02 0.00 0.02 0.03 7 6 -0.01 -0.03 0.01 -0.01 -0.04 0.04 -0.01 -0.04 0.05 8 1 -0.01 0.09 0.17 -0.23 0.26 -0.37 -0.23 0.26 -0.34 9 1 -0.06 0.05 0.10 0.36 0.25 -0.21 0.35 0.26 -0.18 10 6 -0.01 0.03 0.01 0.01 -0.04 -0.04 -0.01 0.04 0.05 11 1 -0.01 -0.09 0.17 0.23 0.26 0.37 -0.23 -0.26 -0.34 12 1 -0.06 -0.05 0.10 -0.36 0.25 0.21 0.35 -0.26 -0.18 13 6 -0.02 0.11 0.03 -0.02 -0.01 0.02 -0.02 -0.06 0.02 14 1 -0.20 -0.23 0.18 0.02 0.06 -0.01 0.03 0.05 -0.02 15 6 0.09 0.00 -0.12 -0.01 0.01 0.01 0.02 -0.02 -0.02 16 1 -0.30 0.00 0.41 0.02 0.01 -0.02 0.00 -0.02 0.03 17 6 -0.02 -0.11 0.03 0.02 -0.01 -0.02 -0.02 0.06 0.02 18 1 -0.20 0.23 0.18 -0.02 0.06 0.01 0.03 -0.05 -0.02 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 0.08 22 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 0.02 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5605 1583.0283 1601.6599 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0912 7.1357 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.06 0.00 0.00 0.00 0.14 0.08 -0.17 2 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 3 1 -0.09 0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 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 -0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 0.10 0.25 7 6 -0.01 0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 8 1 -0.14 0.07 -0.37 -0.03 0.04 -0.03 0.04 -0.01 0.23 9 1 0.28 0.09 -0.22 0.04 0.03 -0.03 -0.11 -0.06 0.09 10 6 -0.01 -0.01 0.03 0.00 0.01 0.00 0.02 0.00 -0.03 11 1 -0.14 -0.07 -0.37 -0.03 -0.04 -0.03 -0.04 -0.01 -0.23 12 1 0.28 -0.09 -0.22 0.04 -0.03 -0.03 0.11 -0.06 -0.09 13 6 0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 0.16 14 1 -0.15 -0.21 0.10 0.00 0.00 0.00 0.09 0.45 -0.04 15 6 -0.05 0.08 0.06 0.00 0.00 0.00 -0.14 0.08 0.17 16 1 -0.06 0.09 0.02 0.00 0.00 0.00 0.14 0.10 -0.25 17 6 0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 -0.16 18 1 -0.15 0.21 0.10 0.00 0.00 0.00 -0.09 0.45 0.04 19 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.04 0.09 0.00 -0.68 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3659 3020.9940 3036.2987 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5680 106.8161 72.4651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 8 1 0.12 0.04 -0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 9 1 -0.46 0.22 -0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 10 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 11 1 -0.12 0.04 0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 12 1 0.46 0.22 0.47 0.02 0.01 0.01 0.45 0.21 0.45 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.52 0.00 0.12 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2305 3069.1596 3087.4336 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3369 7.6700 35.9453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 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 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 7 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 8 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 9 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 10 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 11 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 12 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 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 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 21 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 22 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4976 3159.2624 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9101 5.8043 49.5664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 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 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 9 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 12 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 13 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 14 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 15 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 16 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 17 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 18 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8106 3290.8782 3307.6186 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7645 0.0867 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 3 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 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 -0.18 0.43 0.53 6 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 -0.01 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 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.03 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 6 0.03 0.03 -0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.863641782.115401902.47110 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00002 Z 0.01598 -0.00002 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 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.7 (Joules/Mol) 121.69735 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.33 194.41 248.85 287.59 (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 1448.75 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.25 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 4346.53 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 94.081 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 0.431339D-73 -73.365181 -168.929573 Total V=0 0.691019D+16 15.839490 36.471773 Vib (Bot) 0.913232D-87 -87.039419 -200.415668 Vib (Bot) 1 0.208392D+01 0.318882 0.734252 Vib (Bot) 2 0.165680D+01 0.219270 0.504889 Vib (Bot) 3 0.150677D+01 0.178047 0.409969 Vib (Bot) 4 0.116402D+01 0.065959 0.151876 Vib (Bot) 5 0.997604D+00 -0.001042 -0.002399 Vib (Bot) 6 0.800999D+00 -0.096368 -0.221896 Vib (Bot) 7 0.691206D+00 -0.160392 -0.369317 Vib (Bot) 8 0.492640D+00 -0.307470 -0.707977 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224799 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371739 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146303D+03 2.165253 4.985678 Vib (V=0) 1 0.264307D+01 0.422108 0.971940 Vib (V=0) 2 0.223060D+01 0.348423 0.802272 Vib (V=0) 3 0.208756D+01 0.319640 0.735998 Vib (V=0) 4 0.176686D+01 0.247202 0.569204 Vib (V=0) 5 0.161589D+01 0.208412 0.479887 Vib (V=0) 6 0.144425D+01 0.159641 0.367587 Vib (V=0) 7 0.135309D+01 0.131327 0.302392 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 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 0.640705D+06 5.806658 13.370324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009288 -0.000009713 -0.000001280 2 6 -0.000006724 -0.000030197 0.000016055 3 1 0.000003610 -0.000001888 -0.000002392 4 6 0.000001254 0.000029290 0.000012918 5 1 0.000001626 0.000002017 -0.000000845 6 1 -0.000001675 0.000000306 -0.000004386 7 6 -0.000006649 0.000005975 0.000011071 8 1 0.000009465 0.000005213 -0.000008673 9 1 0.000003294 -0.000001220 0.000001249 10 6 -0.000006838 -0.000005720 0.000012587 11 1 0.000008624 -0.000005087 -0.000009112 12 1 0.000003482 0.000001332 0.000001075 13 6 0.000000586 -0.000010925 -0.000003226 14 1 0.000000170 -0.000000726 -0.000001048 15 6 0.000014782 0.000008203 -0.000002809 16 1 -0.000003233 -0.000000395 -0.000003457 17 6 -0.000003807 0.000011540 -0.000004134 18 1 0.000000016 0.000000981 -0.000000831 19 8 0.000013183 -0.000050647 0.000017270 20 6 -0.000043989 -0.000000029 -0.000039175 21 1 -0.000001144 0.000000334 -0.000003259 22 1 -0.000010110 0.000000062 -0.000004152 23 8 0.000014789 0.000051294 0.000016554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051294 RMS 0.000014089 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043220 RMS 0.000005983 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 0.00087 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: R1 R7 D32 D27 D48 1 -0.56543 -0.56534 -0.16958 0.16958 0.14496 D43 D29 D25 R6 D24 1 -0.14495 -0.11838 0.11838 0.11437 -0.11052 Angle between quadratic step and forces= 82.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025916 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37548 -0.00001 0.00000 0.00041 0.00041 4.37589 R2 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R3 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R4 2.62034 0.00000 0.00000 -0.00005 -0.00005 2.62029 R5 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R6 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R7 4.37581 -0.00001 0.00000 0.00009 0.00009 4.37590 R8 2.63221 -0.00001 0.00000 -0.00001 -0.00001 2.63220 R9 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R10 2.63225 -0.00002 0.00000 -0.00005 -0.00005 2.63220 R11 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R12 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R13 2.94449 0.00000 0.00000 0.00005 0.00004 2.94454 R14 4.44350 0.00000 0.00000 -0.00234 -0.00234 4.44116 R15 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R16 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R17 2.86314 0.00000 0.00000 0.00002 0.00002 2.86316 R18 4.44345 0.00000 0.00000 -0.00230 -0.00230 4.44115 R19 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R20 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R21 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R22 2.62032 0.00001 0.00000 -0.00003 -0.00003 2.62029 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.69195 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R25 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R26 2.07617 0.00000 0.00000 0.00001 0.00002 2.07618 R27 2.69197 -0.00004 0.00000 -0.00017 -0.00017 2.69179 A1 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A2 1.63593 0.00000 0.00000 -0.00014 -0.00014 1.63578 A3 1.72740 0.00000 0.00000 -0.00007 -0.00007 1.72734 A4 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A5 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A6 2.09866 0.00000 0.00000 0.00011 0.00011 2.09878 A7 2.21848 0.00000 0.00000 0.00005 0.00005 2.21853 A8 1.54412 0.00000 0.00000 0.00002 0.00002 1.54414 A9 1.99454 0.00000 0.00000 -0.00002 -0.00002 1.99452 A10 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A11 1.90235 -0.00001 0.00000 -0.00007 -0.00007 1.90228 A12 1.86554 0.00001 0.00000 0.00003 0.00003 1.86557 A13 1.86435 0.00000 0.00000 -0.00006 -0.00006 1.86429 A14 1.54422 0.00000 0.00000 -0.00009 -0.00009 1.54414 A15 1.86557 0.00001 0.00000 0.00001 0.00001 1.86557 A16 2.21842 0.00000 0.00000 0.00011 0.00011 2.21853 A17 1.90231 -0.00001 0.00000 -0.00003 -0.00003 1.90228 A18 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A19 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A20 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A21 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A22 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A23 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A24 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A25 2.15583 -0.00001 0.00000 -0.00015 -0.00015 2.15568 A26 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A27 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A28 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A29 1.84425 0.00000 0.00000 0.00003 0.00003 1.84427 A30 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A31 1.87941 0.00000 0.00000 0.00005 0.00005 1.87947 A32 2.15586 -0.00001 0.00000 -0.00018 -0.00018 2.15568 A33 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A34 2.06739 0.00000 0.00000 0.00002 0.00002 2.06741 A35 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A36 1.63586 0.00000 0.00000 -0.00007 -0.00007 1.63578 A37 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A38 1.72733 0.00000 0.00000 0.00000 0.00000 1.72734 A39 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A40 2.09870 0.00000 0.00000 0.00008 0.00008 2.09878 A41 2.08086 0.00000 0.00000 -0.00005 -0.00005 2.08081 A42 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A43 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A44 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A45 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A46 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A47 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A48 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A49 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A50 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A51 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A52 1.05487 0.00001 0.00000 0.00066 0.00066 1.05553 A53 1.82355 0.00000 0.00000 0.00043 0.00043 1.82398 A54 1.82354 0.00000 0.00000 0.00045 0.00045 1.82398 A55 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 D1 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D2 -0.87115 0.00000 0.00000 0.00013 0.00013 -0.87103 D3 1.13503 0.00001 0.00000 0.00012 0.00012 1.13514 D4 1.13268 0.00000 0.00000 0.00006 0.00006 1.13274 D5 -2.90785 0.00000 0.00000 0.00013 0.00013 -2.90771 D6 -0.90166 0.00001 0.00000 0.00012 0.00012 -0.90154 D7 -0.98651 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D8 1.25615 0.00000 0.00000 0.00006 0.00006 1.25621 D9 -3.02085 0.00001 0.00000 0.00005 0.00005 -3.02080 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0.00000 0.00000 0.00000 D29 -1.76590 0.00000 0.00000 0.00012 0.00012 -1.76578 D30 2.00979 0.00001 0.00000 -0.00003 -0.00003 2.00976 D31 -2.00975 -0.00001 0.00000 -0.00001 -0.00001 -2.00976 D32 2.50754 0.00000 0.00000 0.00010 0.00010 2.50764 D33 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D34 2.90783 0.00000 0.00000 -0.00012 -0.00012 2.90771 D35 0.87114 0.00000 0.00000 -0.00011 -0.00011 0.87103 D36 -1.25616 0.00000 0.00000 -0.00005 -0.00005 -1.25621 D37 -1.13269 0.00000 0.00000 -0.00005 -0.00005 -1.13274 D38 3.11380 0.00000 0.00000 -0.00004 -0.00004 3.11376 D39 0.98650 0.00000 0.00000 0.00001 0.00001 0.98652 D40 0.90165 -0.00001 0.00000 -0.00010 -0.00010 0.90154 D41 -1.13504 -0.00001 0.00000 -0.00010 -0.00010 -1.13514 D42 3.02084 -0.00001 0.00000 -0.00004 -0.00004 3.02080 D43 2.69537 -0.00001 0.00000 0.00043 0.00043 2.69580 D44 0.09846 0.00000 0.00000 0.00046 0.00046 0.09893 D45 -1.91046 0.00000 0.00000 0.00046 0.00046 -1.91001 D46 1.91047 0.00000 0.00000 -0.00047 -0.00047 1.91001 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-0.00000033,0.00000326,0.00001011,-0.00000006,0.00000415,-0.00001479,- 0.00005129,-0.00001655|||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 9 minutes 18.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 17:05:18 2017.