Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9828. 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 16-Nov-2017 ****************************************** %chk=H:\Uni 3\Comp\Exercise 2\Method 3 Product\exo\B3LYP_TS_FROMIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.02348 -0.70307 -0.70261 C -1.09424 -1.35482 0.10093 C -1.09412 1.35482 0.10111 C -2.02342 0.70326 -0.70251 H -2.61815 -1.2481 -1.42875 H -2.61805 1.24844 -1.42858 C 0.62824 -0.70037 -0.99628 H 0.36798 -1.41647 -1.7524 C 0.62826 0.70049 -0.9962 H 0.36805 1.41667 -1.75225 H -0.93471 2.42868 0.00833 H -0.93493 -2.42868 0.00801 C -0.70313 0.77038 1.43449 H 0.28828 1.16018 1.74133 H -1.42179 1.14213 2.19457 C -0.70319 -0.77059 1.43439 H 0.28819 -1.16051 1.74117 H -1.42188 -1.14237 2.19442 O 1.69733 -1.16504 -0.19881 O 1.69737 1.16502 -0.19868 C 2.36135 -0.00005 0.3591 H 3.4033 -0.00005 0.01217 H 2.2184 -0.00011 1.44732 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1446 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1445 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.2711 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.2712 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9432 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1543 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1482 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6265 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6852 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1871 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0302 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2356 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8023 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6276 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6852 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1869 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0271 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2377 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8024 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.943 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1483 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1543 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8263 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7669 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.6319 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.848 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.2094 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2048 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7668 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8297 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.6313 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8468 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2047 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.209 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9045 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9311 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8077 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7649 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5896 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5658 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 122.9935 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8077 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9047 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9309 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5897 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5656 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7649 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 122.9894 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 107.4021 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6728 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2058 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7401 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2058 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7401 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8998 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 61.4471 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 103.8282 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 103.8272 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4612 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2693 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.2936 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.6026 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7945 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6426 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1676 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1674 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2821 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2619 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.4633 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8428 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6131 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.4117 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2632 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1927 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 52.0087 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6211 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5391 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5713 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2261 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6919 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5815 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5709 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6529 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2367 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4636 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.5998 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2687 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7947 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.2943 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6423 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2646 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2796 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.4655 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.6108 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8451 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 64.4098 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1904 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2654 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -52.0105 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5397 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.5708 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.622 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.69 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5796 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2277 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6524 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2372 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5701 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0014 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.5068 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 110.781 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.5053 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0028 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -145.715 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -110.779 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 145.7128 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0006 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -112.0828 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 155.3222 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 2.0723 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 112.0815 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -2.0732 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -155.3202 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -98.6499 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 145.0897 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 26.5494 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0005 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5391 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2593 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5397 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0001 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.2015 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.2587 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.2017 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0001 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -29.1254 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 69.2853 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 98.653 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -26.5465 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -145.0867 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 29.1238 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -69.2886 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -3.279 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) -119.4999 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) 113.8347 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 3.2793 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) 119.5003 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) -113.8344 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) -89.6376 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) -26.147 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) 26.1494 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) 89.64 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.2558 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.2535 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023477 -0.703069 -0.702606 2 6 0 -1.094238 -1.354820 0.100934 3 6 0 -1.094118 1.354824 0.101111 4 6 0 -2.023418 0.703260 -0.702513 5 1 0 -2.618151 -1.248099 -1.428749 6 1 0 -2.618045 1.248438 -1.428584 7 6 0 0.628241 -0.700374 -0.996283 8 1 0 0.367978 -1.416467 -1.752404 9 6 0 0.628261 0.700491 -0.996195 10 1 0 0.368050 1.416671 -1.752254 11 1 0 -0.934710 2.428679 0.008326 12 1 0 -0.934929 -2.428678 0.008011 13 6 0 -0.703126 0.770379 1.434493 14 1 0 0.288281 1.160180 1.741327 15 1 0 -1.421789 1.142127 2.194566 16 6 0 -0.703188 -0.770585 1.434390 17 1 0 0.288188 -1.160508 1.741170 18 1 0 -1.421881 -1.142374 2.194416 19 8 0 1.697327 -1.165036 -0.198814 20 8 0 1.697371 1.165021 -0.198677 21 6 0 2.361352 -0.000053 0.359103 22 1 0 3.403302 -0.000052 0.012171 23 1 0 2.218397 -0.000114 1.447321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390662 0.000000 3 C 2.396788 2.709644 0.000000 4 C 1.406329 2.396789 1.390664 0.000000 5 H 1.085347 2.161858 3.382064 2.165393 0.000000 6 H 2.165395 3.382065 2.161860 1.085348 2.496537 7 C 2.667932 2.144556 2.897349 3.014595 3.320556 8 H 2.707410 2.361512 3.640508 3.363672 3.008333 9 C 3.014613 2.897412 2.144486 2.667894 3.810944 10 H 3.363697 3.640571 2.361508 2.707403 4.015352 11 H 3.390971 3.787993 1.089580 2.160474 4.291603 12 H 2.160472 1.089580 3.787994 3.390972 2.508243 13 C 2.912313 2.539256 1.507434 2.512861 3.992459 14 H 3.845612 3.305673 2.153885 3.394861 4.929152 15 H 3.487174 3.274955 2.129592 2.991259 4.502541 16 C 2.512862 1.507433 2.539256 2.912315 3.477451 17 H 3.394862 2.153888 3.305671 3.845613 4.301496 18 H 2.991261 2.129589 3.274958 3.487178 3.817010 19 O 3.783068 2.814019 3.772508 4.193827 4.488094 20 O 4.193854 3.772591 2.813949 3.783034 5.095091 21 C 4.565981 3.720638 3.720554 4.565948 5.435944 22 H 5.518611 4.697993 4.697913 5.518579 6.315993 23 H 4.807268 3.823812 3.823728 4.807236 5.763804 6 7 8 9 10 6 H 0.000000 7 C 3.810922 0.000000 8 H 4.015335 1.073427 0.000000 9 C 3.320498 1.400865 2.262987 0.000000 10 H 3.008293 2.262978 2.833138 1.073429 0.000000 11 H 2.508246 3.639097 4.425191 2.537435 2.412672 12 H 4.291604 2.537546 2.412716 3.639188 4.425268 13 C 3.477451 3.137567 4.010720 2.772313 3.423517 14 H 4.301495 3.327423 4.341845 2.796592 3.503892 15 H 3.817008 4.216509 5.032717 3.818207 4.342383 16 C 3.992462 2.772328 3.423480 3.137605 4.010778 17 H 4.929153 2.796607 3.503847 3.327482 4.341917 18 H 4.502546 3.818236 4.342362 4.216543 5.032769 19 O 5.095059 1.412378 2.060104 2.293231 3.293230 20 O 4.488034 2.293232 3.293241 1.412381 2.060103 21 C 5.435895 2.308938 3.230825 2.308939 3.230818 22 H 6.315942 3.034534 3.785914 3.034537 3.785902 23 H 5.763756 2.998360 3.958326 2.998358 3.958326 11 12 13 14 15 11 H 0.000000 12 H 4.857357 0.000000 13 C 2.199441 3.510349 0.000000 14 H 2.471455 4.168996 1.108594 0.000000 15 H 2.583042 4.215294 1.110128 1.769206 0.000000 16 C 3.510349 2.199439 1.540964 2.192048 2.180074 17 H 4.168992 2.471459 2.192049 2.320688 2.903742 18 H 4.215299 2.583034 2.180072 2.903739 2.284501 19 O 4.459295 2.927173 3.489369 3.340088 4.558525 20 O 2.927035 4.459417 2.930081 2.397743 3.931577 21 C 4.109235 4.109374 3.337822 2.748510 4.357253 22 H 4.971629 4.971769 4.413538 3.746929 5.417465 23 H 4.232237 4.232375 3.021443 2.271138 3.887678 16 17 18 19 20 16 C 0.000000 17 H 1.108594 0.000000 18 H 1.110129 1.769208 0.000000 19 O 2.930089 2.397755 3.931606 0.000000 20 O 3.489436 3.340193 4.558585 2.330057 0.000000 21 C 3.337869 2.748595 4.357307 1.452373 1.452373 22 H 4.413580 3.747003 5.417516 2.076548 2.076548 23 H 3.021498 2.271248 3.887741 2.082863 2.082863 21 22 23 21 C 0.000000 22 H 1.098190 0.000000 23 H 1.097568 1.861090 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023477 -0.703069 -0.702606 2 6 0 -1.094238 -1.354820 0.100934 3 6 0 -1.094118 1.354824 0.101111 4 6 0 -2.023418 0.703260 -0.702513 5 1 0 -2.618151 -1.248099 -1.428749 6 1 0 -2.618045 1.248438 -1.428584 7 6 0 0.628241 -0.700374 -0.996283 8 1 0 0.367978 -1.416467 -1.752404 9 6 0 0.628261 0.700491 -0.996195 10 1 0 0.368050 1.416671 -1.752254 11 1 0 -0.934710 2.428679 0.008326 12 1 0 -0.934929 -2.428678 0.008011 13 6 0 -0.703126 0.770379 1.434493 14 1 0 0.288281 1.160180 1.741327 15 1 0 -1.421789 1.142127 2.194566 16 6 0 -0.703188 -0.770585 1.434390 17 1 0 0.288188 -1.160508 1.741170 18 1 0 -1.421881 -1.142374 2.194416 19 8 0 1.697327 -1.165036 -0.198814 20 8 0 1.697371 1.165021 -0.198677 21 6 0 2.361352 -0.000053 0.359103 22 1 0 3.403302 -0.000052 0.012171 23 1 0 2.218397 -0.000114 1.447321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000184 1.0977931 1.0231756 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.823817678376 -1.328607584020 -1.327732758004 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.823817678376 -1.328607584020 -1.327732758004 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.823817678376 -1.328607584020 -1.327732758004 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.823817678376 -1.328607584020 -1.327732758004 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.067810553506 -2.560238619334 0.190737778815 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.067810553506 -2.560238619334 0.190737778815 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.067810553506 -2.560238619334 0.190737778815 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.067810553506 -2.560238619334 0.190737778815 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.067583382568 2.560246458265 0.191072260340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.067583382568 2.560246458265 0.191072260340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.067583382568 2.560246458265 0.191072260340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.067583382568 2.560246458265 0.191072260340 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.823705974957 1.328969078706 -1.327557013474 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.823705974957 1.328969078706 -1.327557013474 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.823705974957 1.328969078706 -1.327557013474 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.823705974957 1.328969078706 -1.327557013474 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.947588757947 -2.358564929606 -2.699944161316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.947588757947 -2.358564929606 -2.699944161316 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -4.947388074932 2.359206280994 -2.699632356504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -4.947388074932 2.359206280994 -2.699632356504 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.187203123669 -1.323515167262 -1.882701859532 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.187203123669 -1.323515167262 -1.882701859532 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.187203123669 -1.323515167262 -1.882701859532 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.187203123669 -1.323515167262 -1.882701859532 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.695377224430 -2.676734784153 -3.311563472855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.695377224430 -2.676734784153 -3.311563472855 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.187241126954 1.323736031880 -1.882535563632 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.187241126954 1.323736031880 -1.882535563632 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.187241126954 1.323736031880 -1.882535563632 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.187241126954 1.323736031880 -1.882535563632 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.695513706918 2.677120132507 -3.311280013935 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.695513706918 2.677120132507 -3.311280013935 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.766345759147 4.589538290940 0.015734021100 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.766345759147 4.589538290940 0.015734021100 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.766760333033 -4.589536168683 0.015138757369 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.766760333033 -4.589536168683 0.015138757369 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.328715669515 1.455805410264 2.710799070860 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.328715669515 1.455805410264 2.710799070860 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.328715669515 1.455805410264 2.710799070860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.328715669515 1.455805410264 2.710799070860 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.544772104800 2.192422398845 3.290631299117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.544772104800 2.192422398845 3.290631299117 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.686791865954 2.158307427810 4.147128881860 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.686791865954 2.158307427810 4.147128881860 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.328833062176 -1.456194530363 2.710604429068 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.328833062176 -1.456194530363 2.710604429068 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.328833062176 -1.456194530363 2.710604429068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.328833062176 -1.456194530363 2.710604429068 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.544596014431 -2.193042361015 3.290334612115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.544596014431 -2.193042361015 3.290334612115 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.686966061204 -2.158773812480 4.146845422940 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.686966061204 -2.158773812480 4.146845422940 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.207482806925 -2.201599250941 -0.375703850065 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 3.207482806925 -2.201599250941 -0.375703850065 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 3.207482806925 -2.201599250941 -0.375703850065 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.207482806925 -2.201599250941 -0.375703850065 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.207566302110 2.201570353066 -0.375444957585 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.207566302110 2.201570353066 -0.375444957585 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.207566302110 2.201570353066 -0.375444957585 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.207566302110 2.201570353066 -0.375444957585 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.462308375925 -0.000100530429 0.678606484816 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.462308375925 -0.000100530429 0.678606484816 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.462308375925 -0.000100530429 0.678606484816 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.462308375925 -0.000100530429 0.678606484816 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.431308520085 -0.000098795979 0.023000018081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.431308520085 -0.000098795979 0.023000018081 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.192162576589 -0.000215782419 2.735040477692 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.192162576589 -0.000215782419 2.735040477692 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4891222972 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) = -500.481859507 A.U. after 15 cycles NFock= 15 Conv=0.32D-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= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-07 6.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-13 5.88D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.77D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40648 -0.39956 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47592 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77135 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01483 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18741 Alpha virt. eigenvalues -- 1.18865 1.22328 1.23677 1.28179 1.29234 Alpha virt. eigenvalues -- 1.37841 1.37964 1.42828 1.44447 1.45099 Alpha virt. eigenvalues -- 1.48260 1.50279 1.51872 1.53106 1.62212 Alpha virt. eigenvalues -- 1.64709 1.66557 1.71388 1.73664 1.77197 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85594 1.86279 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93143 1.96922 1.98778 1.99394 Alpha virt. eigenvalues -- 2.00537 2.02754 2.03240 2.05747 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15874 2.16379 2.21803 2.24014 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30435 2.31427 2.32075 Alpha virt. eigenvalues -- 2.38542 2.40983 2.41150 2.44512 2.45768 Alpha virt. eigenvalues -- 2.48407 2.52543 2.54762 2.59562 2.62921 Alpha virt. eigenvalues -- 2.67331 2.69127 2.69856 2.70413 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84919 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11852 3.14239 4.01454 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41237 4.46799 Alpha virt. eigenvalues -- 4.51206 4.67791 4.94099 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00010 -0.00004 2 2S 0.00012 0.00005 -0.00008 -0.00017 -0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00007 -0.00004 4 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00001 5 2PZ -0.00002 -0.00002 0.00001 0.00001 -0.00003 6 3S -0.00137 -0.00041 0.00029 0.00047 -0.00133 7 3PX -0.00058 -0.00012 0.00030 0.00004 -0.00070 8 3PY -0.00017 0.00017 0.00026 -0.00012 -0.00044 9 3PZ -0.00038 -0.00004 0.00022 -0.00007 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00001 0.00001 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00003 0.00002 -0.00003 -0.00011 -0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00003 -0.00002 0.00002 -0.00002 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00002 -0.00001 0.00006 -0.00006 -0.00021 17 2S -0.00014 -0.00006 0.00018 -0.00046 -0.00109 18 2PX 0.00004 0.00004 0.00003 -0.00004 0.00002 19 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 20 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 21 3S 0.00136 0.00034 -0.00117 0.00187 0.00514 22 3PX -0.00014 -0.00022 -0.00025 0.00102 0.00111 23 3PY 0.00063 0.00015 -0.00082 0.00044 0.00184 24 3PZ -0.00016 -0.00031 -0.00040 -0.00009 -0.00005 25 4XX 0.00004 0.00002 0.00005 -0.00003 -0.00008 26 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00029 27 4ZZ 0.00000 0.00001 0.00006 -0.00012 -0.00021 28 4XY -0.00001 -0.00002 -0.00003 0.00008 0.00014 29 4XZ 0.00002 0.00000 -0.00004 -0.00010 -0.00015 30 4YZ -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 31 3 C 1S 0.00002 -0.00001 0.00006 -0.00006 0.00021 32 2S 0.00012 -0.00010 0.00018 -0.00046 0.00109 33 2PX -0.00002 0.00005 0.00003 -0.00004 -0.00002 34 2PY 0.00000 0.00001 -0.00006 0.00007 -0.00013 35 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 36 3S -0.00117 0.00078 -0.00118 0.00188 -0.00514 37 3PX 0.00006 -0.00025 -0.00025 0.00102 -0.00110 38 3PY 0.00054 -0.00035 0.00082 -0.00045 0.00183 39 3PZ 0.00004 -0.00035 -0.00040 -0.00009 0.00005 40 4XX -0.00003 0.00003 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 42 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 43 4XY -0.00001 0.00002 0.00003 -0.00008 0.00014 44 4XZ -0.00002 0.00000 -0.00004 -0.00010 0.00015 45 4YZ 0.00000 0.00002 0.00002 0.00003 -0.00007 46 4 C 1S -0.00002 0.00002 -0.00002 -0.00010 0.00004 47 2S -0.00010 0.00009 -0.00008 -0.00017 0.00011 48 2PX 0.00000 -0.00001 -0.00001 -0.00007 0.00004 49 2PY -0.00001 -0.00002 0.00005 0.00002 0.00001 50 2PZ 0.00001 -0.00003 0.00001 0.00001 0.00003 51 3S 0.00115 -0.00085 0.00029 0.00046 0.00133 52 3PX 0.00051 -0.00031 0.00030 0.00004 0.00070 53 3PY -0.00022 -0.00010 -0.00026 0.00012 -0.00044 54 3PZ 0.00034 -0.00016 0.00022 -0.00007 0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 56 4YY -0.00001 0.00001 -0.00003 -0.00007 0.00007 57 4ZZ -0.00002 0.00003 -0.00003 -0.00011 0.00005 58 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ 0.00002 -0.00002 0.00002 -0.00002 0.00001 60 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00007 61 5 H 1S 0.00001 0.00003 0.00003 0.00002 -0.00003 62 2S -0.00013 0.00002 0.00014 -0.00020 -0.00037 63 6 H 1S 0.00000 0.00003 0.00003 0.00002 0.00003 64 2S 0.00013 -0.00002 0.00014 -0.00020 0.00037 65 7 C 1S 0.00001 0.00000 -0.00014 0.70129 0.70325 66 2S 0.00017 0.00021 -0.00042 0.03466 0.03596 67 2PX 0.00023 0.00011 0.00001 0.00033 0.00027 68 2PY -0.00011 -0.00010 -0.00013 -0.00018 0.00017 69 2PZ 0.00017 0.00009 0.00001 0.00059 0.00072 70 3S -0.00185 -0.00111 0.00097 -0.00792 -0.02202 71 3PX -0.00102 -0.00026 0.00065 0.00011 -0.00052 72 3PY 0.00058 0.00042 0.00051 0.00067 -0.00572 73 3PZ -0.00089 -0.00018 0.00076 -0.00112 -0.00434 74 4XX 0.00013 0.00006 0.00006 -0.00635 -0.00607 75 4YY 0.00014 -0.00002 -0.00004 -0.00638 -0.00572 76 4ZZ 0.00007 0.00002 -0.00005 -0.00630 -0.00597 77 4XY -0.00006 -0.00007 0.00004 -0.00008 0.00006 78 4XZ 0.00009 0.00004 0.00016 0.00016 0.00012 79 4YZ -0.00005 -0.00007 0.00000 0.00011 0.00002 80 8 H 1S 0.00007 0.00011 0.00006 -0.00022 -0.00016 81 2S 0.00001 0.00012 0.00033 0.00145 0.00018 82 9 C 1S -0.00001 0.00000 -0.00014 0.70287 -0.70167 83 2S -0.00009 0.00025 -0.00042 0.03474 -0.03588 84 2PX -0.00018 0.00018 0.00001 0.00033 -0.00027 85 2PY -0.00007 0.00013 0.00013 0.00018 0.00017 86 2PZ -0.00012 0.00014 0.00001 0.00059 -0.00072 87 3S 0.00137 -0.00167 0.00097 -0.00797 0.02200 88 3PX 0.00087 -0.00058 0.00065 0.00011 0.00052 89 3PY 0.00040 -0.00059 -0.00051 -0.00065 -0.00572 90 3PZ 0.00077 -0.00047 0.00076 -0.00113 0.00434 91 4XX -0.00011 0.00010 0.00006 -0.00637 0.00606 92 4YY -0.00014 0.00002 -0.00004 -0.00639 0.00571 93 4ZZ -0.00006 0.00004 -0.00005 -0.00632 0.00595 94 4XY -0.00004 0.00008 -0.00004 0.00008 0.00006 95 4XZ -0.00007 0.00006 0.00016 0.00016 -0.00012 96 4YZ -0.00002 0.00008 0.00000 -0.00011 0.00002 97 10 H 1S -0.00003 0.00013 0.00006 -0.00022 0.00016 98 2S 0.00003 0.00011 0.00033 0.00145 -0.00017 99 11 H 1S -0.00001 0.00002 -0.00001 -0.00009 0.00010 100 2S -0.00011 0.00007 -0.00027 -0.00006 -0.00003 101 12 H 1S 0.00002 0.00001 -0.00001 -0.00009 -0.00010 102 2S 0.00013 0.00003 -0.00027 -0.00006 0.00003 103 13 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 104 2S -0.00008 -0.00003 -0.00010 -0.00016 0.00035 105 2PX -0.00005 0.00002 -0.00009 -0.00013 0.00014 106 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 107 2PZ 0.00004 -0.00004 0.00002 0.00021 -0.00029 108 3S 0.00071 0.00024 0.00078 -0.00016 -0.00023 109 3PX 0.00007 0.00010 0.00010 0.00062 -0.00159 110 3PY -0.00034 0.00018 -0.00001 -0.00020 0.00098 111 3PZ -0.00056 0.00022 -0.00057 -0.00026 0.00039 112 4XX -0.00004 0.00001 -0.00006 -0.00007 0.00011 113 4YY -0.00002 0.00000 -0.00005 -0.00011 0.00012 114 4ZZ -0.00002 -0.00002 -0.00001 -0.00011 0.00017 115 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 116 4XZ 0.00003 -0.00002 0.00003 -0.00001 0.00000 117 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 118 14 H 1S -0.00010 0.00005 -0.00008 -0.00003 0.00016 119 2S 0.00026 -0.00040 0.00006 -0.00040 0.00042 120 15 H 1S 0.00003 -0.00003 0.00002 0.00005 -0.00012 121 2S 0.00017 -0.00008 0.00017 0.00052 -0.00087 122 16 C 1S 0.00002 -0.00001 -0.00004 -0.00011 -0.00015 123 2S 0.00007 -0.00006 -0.00010 -0.00016 -0.00035 124 2PX 0.00005 0.00000 -0.00009 -0.00013 -0.00014 125 2PY 0.00001 0.00000 -0.00007 -0.00005 0.00002 126 2PZ -0.00005 -0.00003 0.00002 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0.00738 0.00167 0.00069 0.00466 147 3PX -0.00038 -0.00014 0.00058 -0.00050 -0.00092 148 3PY 0.00025 0.00028 -0.00011 -0.00052 0.00056 149 3PZ -0.00012 -0.00007 0.00044 -0.00018 -0.00017 150 4XX -0.00673 -0.00470 -0.00017 -0.00020 -0.00038 151 4YY -0.00677 -0.00480 -0.00050 -0.00007 -0.00044 152 4ZZ -0.00673 -0.00470 -0.00007 -0.00015 -0.00042 153 4XY -0.00002 0.00000 -0.00018 0.00006 0.00013 154 4XZ -0.00002 -0.00004 -0.00018 -0.00029 -0.00034 155 4YZ -0.00001 -0.00001 -0.00016 0.00007 0.00012 156 20 O 1S -0.57152 0.81169 -0.00008 -0.00005 0.00016 157 2S -0.01475 0.02106 -0.00007 -0.00002 0.00050 158 2PX 0.00012 -0.00016 -0.00008 0.00008 -0.00004 159 2PY 0.00051 -0.00070 0.00000 -0.00003 -0.00003 160 2PZ 0.00009 -0.00010 -0.00006 0.00006 -0.00002 161 3S -0.00766 0.01058 0.00167 0.00070 -0.00466 162 3PX 0.00031 -0.00026 0.00058 -0.00050 0.00092 163 3PY 0.00014 -0.00035 0.00011 0.00052 0.00056 164 3PZ 0.00009 -0.00011 0.00044 -0.00018 0.00017 165 4XX 0.00475 -0.00670 -0.00017 -0.00020 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76 4ZZ -0.00343 77 4XY 0.01082 78 4XZ 0.01094 79 4YZ 0.01430 80 8 H 1S 0.53223 81 2S 0.29826 82 9 C 1S 1.99238 83 2S 0.70395 84 2PX 0.58744 85 2PY 0.75199 86 2PZ 0.65505 87 3S 0.50408 88 3PX 0.23751 89 3PY 0.17145 90 3PZ 0.27955 91 4XX -0.00693 92 4YY 0.00815 93 4ZZ -0.00343 94 4XY 0.01082 95 4XZ 0.01094 96 4YZ 0.01430 97 10 H 1S 0.53223 98 2S 0.29826 99 11 H 1S 0.53364 100 2S 0.33920 101 12 H 1S 0.53364 102 2S 0.33921 103 13 C 1S 1.99221 104 2S 0.68102 105 2PX 0.71910 106 2PY 0.68985 107 2PZ 0.69611 108 3S 0.58732 109 3PX 0.33866 110 3PY 0.26388 111 3PZ 0.28329 112 4XX 0.00486 113 4YY -0.00227 114 4ZZ -0.00063 115 4XY 0.00702 116 4XZ 0.00957 117 4YZ 0.00772 118 14 H 1S 0.52756 119 2S 0.32789 120 15 H 1S 0.52593 121 2S 0.33048 122 16 C 1S 1.99221 123 2S 0.68102 124 2PX 0.71910 125 2PY 0.68985 126 2PZ 0.69611 127 3S 0.58732 128 3PX 0.33866 129 3PY 0.26389 130 3PZ 0.28328 131 4XX 0.00486 132 4YY -0.00227 133 4ZZ -0.00064 134 4XY 0.00702 135 4XZ 0.00957 136 4YZ 0.00772 137 17 H 1S 0.52756 138 2S 0.32789 139 18 H 1S 0.52593 140 2S 0.33048 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93241 144 2PY 0.94934 145 2PZ 1.01547 146 3S 1.02323 147 3PX 0.52033 148 3PY 0.56558 149 3PZ 0.58455 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 O 1S 1.99238 157 2S 0.89918 158 2PX 0.93241 159 2PY 0.94932 160 2PZ 1.01548 161 3S 1.02323 162 3PX 0.52033 163 3PY 0.56557 164 3PZ 0.58456 165 4XX 0.00086 166 4YY -0.00162 167 4ZZ -0.00654 168 4XY 0.00754 169 4XZ 0.00382 170 4YZ 0.00628 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70869 174 2PY 0.51736 175 2PZ 0.73271 176 3S 0.47411 177 3PX 0.23615 178 3PY 0.10667 179 3PZ 0.25031 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53862 187 2S 0.30640 188 23 H 1S 0.53904 189 2S 0.31146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926686 0.511382 -0.044488 0.551155 0.368704 -0.050674 2 C 0.511382 5.029737 -0.023856 -0.044490 -0.053714 0.006255 3 C -0.044488 -0.023856 5.029738 0.511374 0.006255 -0.053714 4 C 0.551155 -0.044490 0.511374 4.926706 -0.050674 0.368704 5 H 0.368704 -0.053714 0.006255 -0.050674 0.622242 -0.007451 6 H -0.050674 0.006255 -0.053714 0.368704 -0.007451 0.622242 7 C -0.034445 0.159115 -0.011951 -0.033000 0.001182 -0.000002 8 H -0.006345 -0.031325 0.001796 0.002521 0.000553 0.000003 9 C -0.032997 -0.011949 0.159124 -0.034455 -0.000002 0.001182 10 H 0.002520 0.001796 -0.031328 -0.006345 0.000003 0.000553 11 H 0.007152 0.000206 0.363141 -0.041430 -0.000136 -0.007466 12 H -0.041431 0.363142 0.000206 0.007152 -0.007466 -0.000136 13 C -0.030722 -0.035368 0.375295 -0.021558 -0.000188 0.005456 14 H 0.000943 0.001753 -0.034008 0.003918 0.000016 -0.000192 15 H 0.002114 0.002049 -0.038347 -0.006112 0.000006 -0.000043 16 C -0.021560 0.375296 -0.035367 -0.030721 0.005456 -0.000188 17 H 0.003918 -0.034007 0.001752 0.000943 -0.000192 0.000016 18 H -0.006112 -0.038349 0.002049 0.002113 -0.000043 0.000006 19 O 0.001072 -0.021071 -0.000631 0.000993 -0.000032 0.000002 20 O 0.000993 -0.000631 -0.021074 0.001072 0.000002 -0.000032 21 C -0.000148 0.000315 0.000315 -0.000148 0.000000 0.000000 22 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 23 H -0.000070 0.000908 0.000909 -0.000070 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034445 -0.006345 -0.032997 0.002520 0.007152 -0.041431 2 C 0.159115 -0.031325 -0.011949 0.001796 0.000206 0.363142 3 C -0.011951 0.001796 0.159124 -0.031328 0.363141 0.000206 4 C -0.033000 0.002521 -0.034455 -0.006345 -0.041430 0.007152 5 H 0.001182 0.000553 -0.000002 0.000003 -0.000136 -0.007466 6 H -0.000002 0.000003 0.001182 0.000553 -0.007466 -0.000136 7 C 4.956483 0.382445 0.452979 -0.039909 0.001869 -0.014275 8 H 0.382445 0.551250 -0.039909 -0.001043 -0.000049 -0.001370 9 C 0.452979 -0.039909 4.956492 0.382446 -0.014279 0.001869 10 H -0.039909 -0.001043 0.382446 0.551256 -0.001371 -0.000049 11 H 0.001869 -0.000049 -0.014279 -0.001371 0.610285 -0.000004 12 H -0.014275 -0.001370 0.001869 -0.000049 -0.000004 0.610286 13 C -0.018636 0.000292 -0.009654 0.001368 -0.050001 0.005444 14 H 0.001400 -0.000069 -0.012454 0.000687 -0.000702 -0.000175 15 H 0.000377 0.000006 0.002674 -0.000098 -0.000811 -0.000125 16 C -0.009652 0.001367 -0.018634 0.000292 0.005444 -0.050001 17 H -0.012454 0.000687 0.001400 -0.000069 -0.000175 -0.000702 18 H 0.002674 -0.000098 0.000377 0.000006 -0.000125 -0.000811 19 O 0.209168 -0.037953 -0.032245 0.002415 -0.000023 0.001399 20 O -0.032244 0.002415 0.209163 -0.037954 0.001400 -0.000023 21 C -0.052126 0.005572 -0.052125 0.005572 -0.000094 -0.000094 22 H 0.003054 0.000111 0.003054 0.000111 0.000001 0.000001 23 H 0.005197 -0.000368 0.005197 -0.000368 0.000011 0.000011 13 14 15 16 17 18 1 C -0.030722 0.000943 0.002114 -0.021560 0.003918 -0.006112 2 C -0.035368 0.001753 0.002049 0.375296 -0.034007 -0.038349 3 C 0.375295 -0.034008 -0.038347 -0.035367 0.001752 0.002049 4 C -0.021558 0.003918 -0.006112 -0.030721 0.000943 0.002113 5 H -0.000188 0.000016 0.000006 0.005456 -0.000192 -0.000043 6 H 0.005456 -0.000192 -0.000043 -0.000188 0.000016 0.000006 7 C -0.018636 0.001400 0.000377 -0.009652 -0.012454 0.002674 8 H 0.000292 -0.000069 0.000006 0.001367 0.000687 -0.000098 9 C -0.009654 -0.012454 0.002674 -0.018634 0.001400 0.000377 10 H 0.001368 0.000687 -0.000098 0.000292 -0.000069 0.000006 11 H -0.050001 -0.000702 -0.000811 0.005444 -0.000175 -0.000125 12 H 0.005444 -0.000175 -0.000125 -0.050001 -0.000702 -0.000811 13 C 5.061507 0.352022 0.372524 0.339176 -0.030481 -0.032923 14 H 0.352022 0.608713 -0.040774 -0.030482 -0.014025 0.004663 15 H 0.372524 -0.040774 0.604324 -0.032922 0.004663 -0.013179 16 C 0.339176 -0.030482 -0.032922 5.061501 0.352022 0.372524 17 H -0.030481 -0.014025 0.004663 0.352022 0.608710 -0.040775 18 H -0.032923 0.004663 -0.013179 0.372524 -0.040775 0.604329 19 O 0.001087 -0.000047 -0.000035 -0.007168 0.016357 0.000097 20 O -0.007169 0.016357 0.000097 0.001087 -0.000046 -0.000035 21 C -0.000420 -0.000779 -0.000022 -0.000420 -0.000779 -0.000022 22 H 0.000098 0.000316 -0.000002 0.000098 0.000316 -0.000002 23 H 0.000555 -0.001633 0.000046 0.000555 -0.001633 0.000046 19 20 21 22 23 1 C 0.001072 0.000993 -0.000148 0.000013 -0.000070 2 C -0.021071 -0.000631 0.000315 -0.000132 0.000908 3 C -0.000631 -0.021074 0.000315 -0.000132 0.000909 4 C 0.000993 0.001072 -0.000148 0.000013 -0.000070 5 H -0.000032 0.000002 0.000000 0.000000 0.000000 6 H 0.000002 -0.000032 0.000000 0.000000 0.000000 7 C 0.209168 -0.032244 -0.052126 0.003054 0.005197 8 H -0.037953 0.002415 0.005572 0.000111 -0.000368 9 C -0.032245 0.209163 -0.052125 0.003054 0.005197 10 H 0.002415 -0.037954 0.005572 0.000111 -0.000368 11 H -0.000023 0.001400 -0.000094 0.000001 0.000011 12 H 0.001399 -0.000023 -0.000094 0.000001 0.000011 13 C 0.001087 -0.007169 -0.000420 0.000098 0.000555 14 H -0.000047 0.016357 -0.000779 0.000316 -0.001633 15 H -0.000035 0.000097 -0.000022 -0.000002 0.000046 16 C -0.007168 0.001087 -0.000420 0.000098 0.000555 17 H 0.016357 -0.000046 -0.000779 0.000316 -0.001633 18 H 0.000097 -0.000035 -0.000022 -0.000002 0.000046 19 O 8.238481 -0.040235 0.246435 -0.037523 -0.047736 20 O -0.040235 8.238491 0.246435 -0.037523 -0.047736 21 C 0.246435 0.246435 4.680550 0.364829 0.357228 22 H -0.037523 -0.037523 0.364829 0.610363 -0.062045 23 H -0.047736 -0.047736 0.357228 -0.062045 0.641498 Mulliken charges: 1 1 C -0.107661 2 C -0.157062 3 C -0.157057 4 C -0.107662 5 H 0.115479 6 H 0.115478 7 C 0.082751 8 H 0.169512 9 C 0.082745 10 H 0.169510 11 H 0.127155 12 H 0.127151 13 C -0.277707 14 H 0.144553 15 H 0.143589 16 C -0.277705 17 H 0.144554 18 H 0.143588 19 O -0.492806 20 O -0.492809 21 C 0.199925 22 H 0.154984 23 H 0.149496 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007817 2 C -0.029910 3 C -0.029902 4 C 0.007816 7 C 0.252263 9 C 0.252255 13 C 0.010436 16 C 0.010437 19 O -0.492806 20 O -0.492809 21 C 0.504404 APT charges: 1 1 C -0.484298 2 C -0.592979 3 C -0.592968 4 C -0.484312 5 H 0.584569 6 H 0.584564 7 C -0.365237 8 H 0.517984 9 C -0.365226 10 H 0.517989 11 H 0.460221 12 H 0.460236 13 C -0.861211 14 H 0.334921 15 H 0.546151 16 C -0.861220 17 H 0.334925 18 H 0.546150 19 O -0.345473 20 O -0.345478 21 C -0.539856 22 H 0.630612 23 H 0.319938 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100271 2 C -0.132743 3 C -0.132748 4 C 0.100252 7 C 0.152747 9 C 0.152763 13 C 0.019861 16 C 0.019855 19 O -0.345473 20 O -0.345478 21 C 0.410694 Electronic spatial extent (au): = 1390.8597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= 0.0000 Z= -0.2097 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1587 ZZ= -61.7281 XY= -0.0001 XZ= 2.6012 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5770 ZZ= 2.8536 XY= -0.0001 XZ= 2.6012 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8794 YYY= 0.0010 ZZZ= -2.9507 XYY= -5.2691 XXY= -0.0012 XXZ= 1.4966 XZZ= 3.9426 YZZ= -0.0003 YYZ= -5.0905 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6061 YYYY= -454.7205 ZZZZ= -407.1541 XXXY= -0.0021 XXXZ= 19.5304 YYYX= 0.0007 YYYZ= -0.0006 ZZZX= -0.3715 ZZZY= 0.0018 XXYY= -253.5522 XXZZ= -216.4344 YYZZ= -137.9519 XXYZ= -0.0016 YYXZ= 3.5032 ZZXY= 0.0003 N-N= 6.604891222972D+02 E-N=-2.486032145151D+03 KE= 4.958094047185D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170435 29.026812 2 O -19.170431 29.026986 3 O -10.293255 15.889667 4 O -10.241241 15.882510 5 O -10.240713 15.893946 6 O -10.188200 15.891614 7 O -10.188175 15.884872 8 O -10.180508 15.882655 9 O -10.180311 15.889292 10 O -10.166793 15.876189 11 O -10.166281 15.886106 12 O -1.088071 2.283560 13 O -0.999383 2.767635 14 O -0.835081 1.394708 15 O -0.760558 1.677529 16 O -0.734136 1.497486 17 O -0.732311 1.513679 18 O -0.641314 1.900750 19 O -0.612375 1.610846 20 O -0.599429 1.542409 21 O -0.587121 1.401541 22 O -0.527542 1.247154 23 O -0.511450 1.103899 24 O -0.493561 1.049540 25 O -0.470951 1.359537 26 O -0.443155 1.027654 27 O -0.442929 1.608619 28 O -0.434991 1.690148 29 O -0.406475 1.392586 30 O -0.399565 1.219052 31 O -0.388386 1.811939 32 O -0.385878 1.223209 33 O -0.372177 1.422840 34 O -0.355788 1.385036 35 O -0.347157 2.473931 36 O -0.324461 1.482241 37 O -0.317521 1.405696 38 O -0.313656 1.774060 39 O -0.279439 1.502686 40 O -0.202592 1.352066 41 O -0.183878 1.752019 42 V 0.000727 1.510747 43 V 0.017748 1.637712 44 V 0.080534 0.954770 45 V 0.107049 1.041225 46 V 0.113915 1.991224 47 V 0.120986 0.961820 48 V 0.125971 1.514279 49 V 0.132781 1.334265 50 V 0.144510 1.273912 51 V 0.146385 1.254267 52 V 0.164471 1.925118 53 V 0.168395 1.646601 54 V 0.175843 1.299157 55 V 0.191582 1.262899 56 V 0.192286 1.997603 57 V 0.203076 1.233104 58 V 0.228769 1.228865 59 V 0.235372 1.167256 60 V 0.242939 1.427158 61 V 0.252970 1.464713 62 V 0.309579 1.689254 63 V 0.313850 1.508017 64 V 0.327889 1.919277 65 V 0.358489 2.545235 66 V 0.437474 1.981453 67 V 0.471551 1.808781 68 V 0.475915 1.813620 69 V 0.493245 1.677249 70 V 0.513319 2.067478 71 V 0.522678 1.954709 72 V 0.542352 2.475990 73 V 0.544416 1.920811 74 V 0.552828 1.951784 75 V 0.561825 2.277050 76 V 0.574675 2.142321 77 V 0.605496 2.269712 78 V 0.618992 1.980527 79 V 0.636772 1.989859 80 V 0.646222 2.490614 81 V 0.677814 2.473507 82 V 0.688271 2.500669 83 V 0.708620 2.479216 84 V 0.722638 2.480976 85 V 0.745057 2.569206 86 V 0.771351 2.526710 87 V 0.778571 2.228467 88 V 0.801055 2.668544 89 V 0.807651 2.458854 90 V 0.816149 2.575262 91 V 0.834043 2.514397 92 V 0.850862 2.703801 93 V 0.851669 2.261057 94 V 0.856991 2.778648 95 V 0.881762 2.806075 96 V 0.882714 2.627001 97 V 0.888649 2.727678 98 V 0.893905 2.460823 99 V 0.896013 2.577729 100 V 0.914001 2.683313 101 V 0.924716 2.584017 102 V 0.941922 2.582434 103 V 0.952605 2.695571 104 V 1.007922 2.239709 105 V 1.014825 2.432079 106 V 1.026737 2.835739 107 V 1.038010 2.336667 108 V 1.097698 3.176113 109 V 1.098683 2.941522 110 V 1.129618 2.461318 111 V 1.187411 2.701366 112 V 1.188651 3.037398 113 V 1.223277 2.411671 114 V 1.236774 2.496400 115 V 1.281791 2.619721 116 V 1.292335 2.575634 117 V 1.378407 2.658465 118 V 1.379644 2.833248 119 V 1.428282 2.612342 120 V 1.444472 2.590131 121 V 1.450992 2.632996 122 V 1.482596 2.611945 123 V 1.502788 2.854265 124 V 1.518721 2.815035 125 V 1.531063 2.760483 126 V 1.622117 2.793481 127 V 1.647086 2.765011 128 V 1.665566 2.877720 129 V 1.713884 2.911159 130 V 1.736637 2.905683 131 V 1.771975 2.929479 132 V 1.775580 3.074900 133 V 1.795622 3.099246 134 V 1.855938 3.224044 135 V 1.862786 3.107654 136 V 1.899396 3.317372 137 V 1.915599 3.229673 138 V 1.931429 3.860282 139 V 1.969219 3.391349 140 V 1.987782 3.402564 141 V 1.993941 3.617255 142 V 2.005366 3.415505 143 V 2.027544 3.666200 144 V 2.032401 3.533157 145 V 2.057475 3.452219 146 V 2.104198 3.470993 147 V 2.128636 3.540904 148 V 2.158744 3.709469 149 V 2.163794 3.695914 150 V 2.218034 3.479216 151 V 2.240136 3.498003 152 V 2.258262 3.596297 153 V 2.270197 3.522931 154 V 2.304353 3.965394 155 V 2.314265 3.629621 156 V 2.320753 3.612398 157 V 2.385421 3.744552 158 V 2.409835 3.826005 159 V 2.411498 3.714466 160 V 2.445118 3.898506 161 V 2.457684 3.856363 162 V 2.484074 3.901020 163 V 2.525432 3.951421 164 V 2.547622 4.030066 165 V 2.595621 4.300134 166 V 2.629207 4.423027 167 V 2.673309 4.227671 168 V 2.691273 4.250897 169 V 2.698564 4.367720 170 V 2.704132 4.335404 171 V 2.737009 4.261348 172 V 2.756532 4.301607 173 V 2.834008 4.415752 174 V 2.849188 4.641345 175 V 2.859953 4.635445 176 V 2.945396 4.770589 177 V 3.118523 4.888291 178 V 3.142389 4.867311 179 V 4.014543 10.856264 180 V 4.145369 10.684778 181 V 4.149618 10.153375 182 V 4.251756 10.325602 183 V 4.276317 10.302872 184 V 4.373826 10.564932 185 V 4.412373 10.414632 186 V 4.467993 10.422218 187 V 4.512064 10.458654 188 V 4.677912 10.784268 189 V 4.940993 11.865003 Total kinetic energy from orbitals= 4.958094047185D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.528 0.000 175.147 1.192 0.002 128.426 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 -0.018758991 0.018677048 0.000430768 2 6 0.019801932 0.001094300 -0.007025886 3 6 0.019803438 -0.001093374 -0.007028969 4 6 -0.018763398 -0.018674782 0.000428423 5 1 0.000353004 -0.000822383 -0.002243034 6 1 0.000353195 0.000822346 -0.002242694 7 6 0.001346071 -0.021225212 0.022362129 8 1 0.003595011 0.005364791 -0.009560467 9 6 0.001344671 0.021219970 0.022365586 10 1 0.003594003 -0.005363694 -0.009560082 11 1 -0.004468489 0.000257527 0.000203650 12 1 -0.004466482 -0.000256635 0.000202040 13 6 0.000893345 0.008982197 0.012538547 14 1 -0.008483653 -0.000238737 -0.003087408 15 1 0.004647651 -0.001710686 -0.004546343 16 6 0.000891354 -0.008984166 0.012537789 17 1 -0.008483169 0.000240136 -0.003087756 18 1 0.004648271 0.001710958 -0.004545833 19 8 0.007537143 0.017449596 -0.001527113 20 8 0.007537461 -0.017450258 -0.001529137 21 6 -0.021049595 0.000001929 -0.021552979 22 1 0.000673886 -0.000000604 0.008315531 23 1 0.007453343 -0.000000266 -0.001846760 ------------------------------------------------------------------- Cartesian Forces: Max 0.022365586 RMS 0.010075395 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015317184 RMS 0.003644542 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08243 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16924 0.18887 0.23094 0.23915 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40717 0.40995 0.43345 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55206 -0.55205 0.18644 -0.18643 0.13882 D63 R13 D54 D56 D34 1 -0.13882 0.13840 -0.11768 0.11768 -0.11476 RFO step: Lambda0=4.429599277D-03 Lambda=-1.42224689D-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)= 0.03191395 RMS(Int)= 0.00050427 Iteration 2 RMS(Cart)= 0.00052616 RMS(Int)= 0.00021435 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62414 R2 2.65758 -0.01365 0.00000 -0.00166 -0.00219 2.65539 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 4.05262 0.00079 0.00000 0.17509 0.17526 4.22788 R5 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R6 2.84864 0.00304 0.00000 0.00834 0.00847 2.85710 R7 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62414 R8 4.05249 0.00079 0.00000 0.17510 0.17527 4.22776 R9 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R10 2.84864 0.00304 0.00000 0.00834 0.00847 2.85710 R11 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R12 2.02848 0.00228 0.00000 0.00378 0.00378 2.03226 R13 2.64725 0.00405 0.00000 -0.01758 -0.01703 2.63022 R14 2.66901 -0.00857 0.00000 -0.02611 -0.02631 2.64270 R15 2.02849 0.00228 0.00000 0.00378 0.00378 2.03226 R16 2.66901 -0.00857 0.00000 -0.02611 -0.02631 2.64271 R17 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R18 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R19 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R20 4.29183 0.00202 0.00000 0.05764 0.05770 4.34953 R21 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R22 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08327 R23 4.29204 0.00202 0.00000 0.05762 0.05768 4.34972 R24 2.74459 -0.01322 0.00000 -0.03748 -0.03753 2.70705 R25 2.74459 -0.01322 0.00000 -0.03748 -0.03753 2.70705 R26 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R27 2.07410 -0.00233 0.00000 -0.00115 -0.00142 2.07269 A1 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06415 A2 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A3 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A4 1.66900 0.00668 0.00000 0.03130 0.03107 1.70007 A5 2.10635 -0.00134 0.00000 -0.01237 -0.01279 2.09356 A6 2.09766 -0.00051 0.00000 0.00062 0.00113 2.09879 A7 1.71095 0.00004 0.00000 0.00501 0.00551 1.71646 A8 1.69708 -0.00309 0.00000 -0.03397 -0.03403 1.66305 A9 2.00368 0.00024 0.00000 0.01006 0.01001 2.01369 A10 1.66902 0.00668 0.00000 0.03130 0.03107 1.70009 A11 2.10635 -0.00134 0.00000 -0.01237 -0.01279 2.09356 A12 2.09766 -0.00051 0.00000 0.00062 0.00113 2.09878 A13 1.71090 0.00004 0.00000 0.00502 0.00553 1.71642 A14 1.69712 -0.00309 0.00000 -0.03397 -0.03404 1.66308 A15 2.00368 0.00024 0.00000 0.01006 0.01000 2.01368 A16 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A17 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A18 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A19 1.53286 0.00303 0.00000 0.00499 0.00433 1.53719 A20 1.88089 -0.00063 0.00000 -0.00868 -0.00863 1.87226 A21 1.79126 0.00538 0.00000 0.01993 0.01978 1.81105 A22 2.30118 -0.00510 0.00000 -0.03762 -0.03741 2.26378 A23 1.94097 0.00391 0.00000 0.03389 0.03379 1.97476 A24 1.90598 -0.00242 0.00000 -0.00154 -0.00170 1.90429 A25 1.88089 -0.00063 0.00000 -0.00868 -0.00862 1.87226 A26 1.53292 0.00303 0.00000 0.00498 0.00432 1.53723 A27 1.79125 0.00538 0.00000 0.01994 0.01978 1.81104 A28 2.30116 -0.00510 0.00000 -0.03761 -0.03740 2.26376 A29 1.90598 -0.00242 0.00000 -0.00155 -0.00170 1.90428 A30 1.94096 0.00391 0.00000 0.03389 0.03379 1.97475 A31 1.91819 -0.00015 0.00000 0.00339 0.00378 1.92197 A32 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A33 1.96887 -0.00115 0.00000 -0.00094 -0.00131 1.96756 A34 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A35 1.93015 0.00093 0.00000 0.00724 0.00706 1.93721 A36 1.91228 0.00039 0.00000 -0.00331 -0.00302 1.90926 A37 2.14664 -0.00067 0.00000 0.00471 0.00485 2.15149 A38 1.96887 -0.00116 0.00000 -0.00094 -0.00131 1.96756 A39 1.91820 -0.00015 0.00000 0.00339 0.00377 1.92197 A40 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A41 1.93015 0.00093 0.00000 0.00724 0.00706 1.93721 A42 1.91228 0.00039 0.00000 -0.00331 -0.00302 1.90926 A43 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A44 2.14657 -0.00067 0.00000 0.00472 0.00485 2.15142 A45 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A46 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A47 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A48 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A49 1.89787 -0.00030 0.00000 0.00782 0.00759 1.90546 A50 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A51 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90546 A52 2.02283 -0.00537 0.00000 -0.05676 -0.05656 1.96627 A53 1.07245 -0.00008 0.00000 -0.00572 -0.00590 1.06655 A54 1.81214 -0.00011 0.00000 -0.00101 -0.00103 1.81112 A55 1.81213 -0.00011 0.00000 -0.00101 -0.00103 1.81110 D1 -1.15997 0.00334 0.00000 0.01118 0.01149 -1.14848 D2 -2.95431 -0.00061 0.00000 -0.01159 -0.01130 -2.96560 D3 0.61599 0.00369 0.00000 -0.00945 -0.00927 0.60672 D4 1.80821 0.00098 0.00000 -0.02039 -0.02025 1.78796 D5 0.01387 -0.00297 0.00000 -0.04316 -0.04303 -0.02916 D6 -2.69902 0.00134 0.00000 -0.04102 -0.04100 -2.74002 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.96998 -0.00234 0.00000 -0.03190 -0.03217 2.93781 D9 -2.96998 0.00234 0.00000 0.03190 0.03217 -2.93781 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.31392 0.00195 0.00000 0.02336 0.02343 -1.29049 D12 1.01686 -0.00249 0.00000 -0.01742 -0.01717 0.99969 D13 3.02751 -0.00299 0.00000 -0.01345 -0.01351 3.01400 D14 0.81756 0.00211 0.00000 0.01879 0.01892 0.83648 D15 -3.13484 -0.00234 0.00000 -0.02199 -0.02168 3.12666 D16 -1.12420 -0.00283 0.00000 -0.01802 -0.01802 -1.14222 D17 2.84948 0.00168 0.00000 0.02274 0.02295 2.87243 D18 -1.10292 -0.00276 0.00000 -0.01805 -0.01765 -1.12057 D19 0.90772 -0.00326 0.00000 -0.01408 -0.01399 0.89373 D20 -0.58680 -0.00322 0.00000 0.01121 0.01103 -0.57577 D21 -2.74958 -0.00349 0.00000 -0.00008 -0.00009 -2.74966 D22 1.52841 -0.00320 0.00000 0.00296 0.00293 1.53133 D23 1.17332 0.00265 0.00000 0.02741 0.02698 1.20030 D24 -0.98946 0.00238 0.00000 0.01612 0.01586 -0.97360 D25 -2.99466 0.00267 0.00000 0.01916 0.01888 -2.97579 D26 2.95957 0.00120 0.00000 0.01836 0.01821 2.97778 D27 0.79679 0.00093 0.00000 0.00707 0.00709 0.80389 D28 -1.20841 0.00122 0.00000 0.01011 0.01011 -1.19830 D29 1.16001 -0.00334 0.00000 -0.01120 -0.01150 1.14851 D30 -1.80816 -0.00098 0.00000 0.02038 0.02024 -1.78792 D31 2.95430 0.00061 0.00000 0.01159 0.01130 2.96560 D32 -0.01387 0.00297 0.00000 0.04317 0.04304 0.02917 D33 -0.61600 -0.00369 0.00000 0.00944 0.00926 -0.60674 D34 2.69902 -0.00134 0.00000 0.04102 0.04100 2.74002 D35 -1.01691 0.00249 0.00000 0.01742 0.01717 -0.99974 D36 1.31388 -0.00195 0.00000 -0.02336 -0.02343 1.29045 D37 -3.02754 0.00299 0.00000 0.01345 0.01351 -3.01404 D38 3.13480 0.00233 0.00000 0.02199 0.02168 -3.12670 D39 -0.81760 -0.00211 0.00000 -0.01879 -0.01891 -0.83652 D40 1.12416 0.00283 0.00000 0.01802 0.01802 1.14218 D41 1.10288 0.00276 0.00000 0.01805 0.01765 1.12053 D42 -2.84952 -0.00168 0.00000 -0.02274 -0.02295 -2.87246 D43 -0.90775 0.00326 0.00000 0.01408 0.01399 -0.89377 D44 2.74959 0.00349 0.00000 0.00008 0.00009 2.74968 D45 -1.52840 0.00320 0.00000 -0.00296 -0.00292 -1.53132 D46 0.58681 0.00322 0.00000 -0.01121 -0.01103 0.57579 D47 0.98943 -0.00238 0.00000 -0.01611 -0.01586 0.97357 D48 2.99463 -0.00267 0.00000 -0.01915 -0.01887 2.97576 D49 -1.17334 -0.00265 0.00000 -0.02740 -0.02697 -1.20032 D50 -0.79678 -0.00094 0.00000 -0.00707 -0.00710 -0.80388 D51 1.20842 -0.00123 0.00000 -0.01011 -0.01011 1.19831 D52 -2.95956 -0.00120 0.00000 -0.01836 -0.01821 -2.97777 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D54 -1.80653 -0.00098 0.00000 0.02193 0.02161 -1.78492 D55 1.93349 0.00478 0.00000 0.01811 0.01786 1.95136 D56 1.80651 0.00098 0.00000 -0.02192 -0.02161 1.78490 D57 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D58 -2.54321 0.00576 0.00000 -0.00380 -0.00374 -2.54695 D59 -1.93346 -0.00478 0.00000 -0.01811 -0.01786 -1.95132 D60 2.54317 -0.00576 0.00000 0.00381 0.00375 2.54692 D61 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D62 -1.95621 -0.00009 0.00000 0.01349 0.01346 -1.94276 D63 2.71088 -0.00651 0.00000 -0.00815 -0.00840 2.70248 D64 0.03617 0.00082 0.00000 0.01265 0.01256 0.04873 D65 1.95619 0.00009 0.00000 -0.01348 -0.01345 1.94274 D66 -0.03618 -0.00082 0.00000 -0.01265 -0.01256 -0.04875 D67 -2.71085 0.00651 0.00000 0.00814 0.00839 -2.70245 D68 -1.72177 0.00041 0.00000 -0.02539 -0.02541 -1.74717 D69 2.53229 0.00023 0.00000 -0.02017 -0.02026 2.51203 D70 0.46337 -0.00052 0.00000 -0.01905 -0.01930 0.44407 D71 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D72 2.15616 -0.00034 0.00000 0.00920 0.00935 2.16551 D73 -2.09892 0.00001 0.00000 0.00937 0.00942 -2.08950 D74 -2.15617 0.00034 0.00000 -0.00920 -0.00935 -2.16552 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 2.02810 0.00035 0.00000 0.00017 0.00007 2.02817 D77 2.09891 -0.00001 0.00000 -0.00937 -0.00942 2.08949 D78 -2.02810 -0.00035 0.00000 -0.00018 -0.00007 -2.02818 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -0.50833 0.00079 0.00000 0.02370 0.02383 -0.48450 D81 1.20926 0.00071 0.00000 0.02209 0.02219 1.23145 D82 1.72182 -0.00041 0.00000 0.02538 0.02540 1.74722 D83 -0.46332 0.00052 0.00000 0.01904 0.01930 -0.44403 D84 -2.53224 -0.00023 0.00000 0.02016 0.02026 -2.51198 D85 0.50831 -0.00079 0.00000 -0.02370 -0.02383 0.48447 D86 -1.20931 -0.00071 0.00000 -0.02209 -0.02219 -1.23151 D87 -0.05723 -0.00152 0.00000 -0.02046 -0.02050 -0.07773 D88 -2.08567 -0.00575 0.00000 -0.05533 -0.05565 -2.14131 D89 1.98679 0.00038 0.00000 -0.00156 -0.00165 1.98514 D90 0.05724 0.00152 0.00000 0.02046 0.02050 0.07774 D91 2.08567 0.00575 0.00000 0.05533 0.05565 2.14132 D92 -1.98679 -0.00038 0.00000 0.00156 0.00165 -1.98513 D93 -1.56447 -0.00246 0.00000 -0.00747 -0.00742 -1.57189 D94 -0.45635 -0.00257 0.00000 -0.01373 -0.01388 -0.47023 D95 0.45639 0.00257 0.00000 0.01373 0.01387 0.47027 D96 1.56451 0.00246 0.00000 0.00747 0.00742 1.57193 D97 2.58755 0.00006 0.00000 0.00313 0.00323 2.59078 D98 -2.58751 -0.00006 0.00000 -0.00313 -0.00323 -2.59074 Item Value Threshold Converged? Maximum Force 0.015317 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121702 0.001800 NO RMS Displacement 0.031917 0.001200 NO Predicted change in Energy=-4.921734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072553 -0.702489 -0.677939 2 6 0 -1.135247 -1.360208 0.107665 3 6 0 -1.135132 1.360219 0.107843 4 6 0 -2.072498 0.702683 -0.677845 5 1 0 -2.656790 -1.246251 -1.416248 6 1 0 -2.656691 1.246591 -1.416081 7 6 0 0.689486 -0.695872 -1.003421 8 1 0 0.419120 -1.382837 -1.785422 9 6 0 0.689504 0.695980 -1.003334 10 1 0 0.419185 1.383038 -1.785270 11 1 0 -0.999112 2.436037 0.006303 12 1 0 -0.999317 -2.436024 0.005981 13 6 0 -0.709953 0.775857 1.435860 14 1 0 0.275755 1.169937 1.724524 15 1 0 -1.412833 1.141878 2.202228 16 6 0 -0.710013 -0.776059 1.435757 17 1 0 0.275665 -1.170255 1.724363 18 1 0 -1.412919 -1.142126 2.202079 19 8 0 1.746776 -1.153710 -0.210828 20 8 0 1.746819 1.153686 -0.210693 21 6 0 2.384136 -0.000056 0.350371 22 1 0 3.445373 -0.000060 0.067100 23 1 0 2.236916 -0.000116 1.437264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388636 0.000000 3 C 2.398119 2.720427 0.000000 4 C 1.405173 2.398122 1.388637 0.000000 5 H 1.087249 2.156476 3.381121 2.164482 0.000000 6 H 2.164483 3.381124 2.156478 1.087249 2.492842 7 C 2.781158 2.237299 2.965072 3.112959 3.416270 8 H 2.810307 2.449561 3.677568 3.432825 3.100995 9 C 3.112966 2.965122 2.237236 2.781123 3.891072 10 H 3.432836 3.677616 2.449552 2.810295 4.063368 11 H 3.386859 3.800037 1.089126 2.150519 4.281448 12 H 2.150517 1.089127 3.800037 3.386860 2.487069 13 C 2.917248 2.551030 1.511915 2.515876 4.001702 14 H 3.846084 3.317649 2.154175 3.391754 4.929729 15 H 3.483143 3.274856 2.123967 2.987117 4.510427 16 C 2.515877 1.511913 2.551032 2.917251 3.484960 17 H 3.391753 2.154175 3.317648 3.846086 4.297500 18 H 2.987122 2.123966 3.274861 3.483149 3.827577 19 O 3.874153 2.906911 3.837549 4.272137 4.566507 20 O 4.272155 3.837619 2.906848 3.874122 5.157987 21 C 4.627408 3.780870 3.780796 4.627381 5.484968 22 H 5.612129 4.778465 4.778394 5.612102 6.402319 23 H 4.851694 3.871585 3.871509 4.851667 5.800322 6 7 8 9 10 6 H 0.000000 7 C 3.891060 0.000000 8 H 4.063363 1.075427 0.000000 9 C 3.416220 1.391852 2.237465 0.000000 10 H 3.100957 2.237458 2.765874 1.075428 0.000000 11 H 2.487072 3.698616 4.450332 2.626516 2.515971 12 H 4.281449 2.626609 2.516007 3.698687 4.450389 13 C 3.484960 3.174037 4.038741 2.813277 3.466887 14 H 4.297501 3.330781 4.342456 2.799470 3.519182 15 H 3.827572 4.251265 5.062765 3.859310 4.394837 16 C 4.001705 2.813293 3.466859 3.174068 4.038787 17 H 4.929731 2.799481 3.519142 3.330830 4.342514 18 H 4.510434 3.859336 4.394823 4.251292 5.062806 19 O 5.157965 1.398457 2.072321 2.273157 3.267485 20 O 4.566453 2.273156 3.267492 1.398460 2.072320 21 C 5.484926 2.277883 3.214806 2.277885 3.214801 22 H 6.402277 3.037282 3.808163 3.037287 3.808155 23 H 5.800280 2.972468 3.949937 2.972466 3.949935 11 12 13 14 15 11 H 0.000000 12 H 4.872061 0.000000 13 C 2.209851 3.527672 0.000000 14 H 2.486077 4.193108 1.100112 0.000000 15 H 2.582266 4.218516 1.102420 1.755083 0.000000 16 C 3.527673 2.209851 1.551916 2.200460 2.181723 17 H 4.193105 2.486079 2.200461 2.340191 2.902643 18 H 4.218520 2.582263 2.181722 2.902638 2.284004 19 O 4.524746 3.038480 3.531335 3.362859 4.590826 20 O 3.038362 4.524846 2.981547 2.430917 3.975641 21 C 4.183216 4.183335 3.369527 2.775329 4.376112 22 H 5.068699 5.068818 4.443229 3.763300 5.428163 23 H 4.295855 4.295978 3.047323 2.301672 3.899998 16 17 18 19 20 16 C 0.000000 17 H 1.100112 0.000000 18 H 1.102421 1.755084 0.000000 19 O 2.981555 2.430926 3.975666 0.000000 20 O 3.531393 3.362951 4.590878 2.307397 0.000000 21 C 3.369569 2.775404 4.376159 1.432512 1.432511 22 H 4.443267 3.763366 5.428208 2.072048 2.072048 23 H 3.047373 2.301772 3.900054 2.070561 2.070560 21 22 23 21 C 0.000000 22 H 1.098393 0.000000 23 H 1.096818 1.826942 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068044 -0.702505 -0.708331 2 6 0 -1.142147 -1.360212 0.090698 3 6 0 -1.142047 1.360215 0.090850 4 6 0 -2.067998 0.702667 -0.708250 5 1 0 -2.641585 -1.246278 -1.454971 6 1 0 -2.641500 1.246565 -1.454828 7 6 0 0.698395 -0.695878 -0.994001 8 1 0 0.439323 -1.382852 -1.779807 9 6 0 0.698406 0.695974 -0.993927 10 1 0 0.439373 1.383022 -1.779683 11 1 0 -1.004583 2.436033 -0.008731 12 1 0 -1.004761 -2.436028 -0.009007 13 6 0 -0.736035 0.775869 1.424859 14 1 0 0.245412 1.169956 1.727685 15 1 0 -1.449880 1.141894 2.181020 16 6 0 -0.736086 -0.776047 1.424770 17 1 0 0.245335 -1.170236 1.727546 18 1 0 -1.449954 -1.142110 2.180893 19 8 0 1.744163 -1.153703 -0.186258 20 8 0 1.744194 1.153693 -0.186146 21 6 0 2.373369 -0.000041 0.384050 22 1 0 3.438576 -0.000043 0.116092 23 1 0 2.210512 -0.000091 1.468710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063243 1.0592067 0.9899591 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 656.2987499221 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: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\exo\B3LYP_TS_FROMIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000005 0.006235 -0.000002 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) = -500.486813795 A.U. after 13 cycles NFock= 13 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 -0.008257129 0.006045785 0.001196589 2 6 0.008641237 0.000586741 -0.003668682 3 6 0.008642087 -0.000586004 -0.003670200 4 6 -0.008258758 -0.006045088 0.001196086 5 1 0.000581930 -0.000240317 -0.001146060 6 1 0.000581967 0.000240308 -0.001145939 7 6 -0.000816229 -0.009554301 0.009115548 8 1 0.001635677 0.002790471 -0.004252162 9 6 -0.000816215 0.009551841 0.009117073 10 1 0.001634963 -0.002789917 -0.004251971 11 1 -0.002388887 0.000226424 0.000482930 12 1 -0.002387793 -0.000226034 0.000482051 13 6 -0.000205515 0.002875810 0.004855313 14 1 -0.003324260 0.000541005 -0.001797977 15 1 0.001506321 -0.000581929 -0.001407984 16 6 -0.000206390 -0.002876577 0.004855081 17 1 -0.003323872 -0.000540114 -0.001798187 18 1 0.001506596 0.000581984 -0.001407733 19 8 0.004061595 0.005745114 -0.001398848 20 8 0.004061787 -0.005745253 -0.001399649 21 6 -0.007250009 0.000000716 -0.007833228 22 1 0.000424563 -0.000000246 0.003740384 23 1 0.003956334 -0.000000418 0.000137566 ------------------------------------------------------------------- Cartesian Forces: Max 0.009554301 RMS 0.004101355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005752423 RMS 0.001408615 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 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16235 Eigenvalues --- 0.16921 0.18900 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28269 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40713 0.40994 0.43289 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55578 -0.55577 0.18265 -0.18265 0.14312 D63 R13 D54 D56 D34 1 -0.14312 0.13456 -0.11440 0.11440 -0.11013 RFO step: Lambda0=7.659097302D-04 Lambda=-3.68865701D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02752030 RMS(Int)= 0.00035348 Iteration 2 RMS(Cart)= 0.00034728 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 2.62414 0.00575 0.00000 -0.00474 -0.00487 2.61927 R2 2.65539 -0.00454 0.00000 0.00383 0.00356 2.65895 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 4.22788 0.00084 0.00000 0.12828 0.12842 4.35630 R5 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R6 2.85710 0.00125 0.00000 0.00509 0.00513 2.86223 R7 2.62414 0.00575 0.00000 -0.00474 -0.00487 2.61927 R8 4.22776 0.00084 0.00000 0.12833 0.12846 4.35622 R9 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R10 2.85710 0.00125 0.00000 0.00508 0.00513 2.86223 R11 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R12 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R13 2.63022 0.00240 0.00000 -0.00818 -0.00776 2.62246 R14 2.64270 -0.00220 0.00000 -0.01145 -0.01145 2.63125 R15 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R16 2.64271 -0.00220 0.00000 -0.01145 -0.01145 2.63126 R17 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R18 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R19 2.93270 0.00133 0.00000 0.01205 0.01198 2.94467 R20 4.34953 0.00153 0.00000 0.07386 0.07386 4.42339 R21 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07045 R22 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R23 4.34972 0.00153 0.00000 0.07380 0.07380 4.42352 R24 2.70705 -0.00402 0.00000 -0.01495 -0.01506 2.69199 R25 2.70705 -0.00402 0.00000 -0.01495 -0.01506 2.69199 R26 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R27 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 A1 2.06415 -0.00015 0.00000 0.00346 0.00333 2.06748 A2 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A3 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A4 1.70007 0.00292 0.00000 0.02261 0.02248 1.72255 A5 2.09356 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A6 2.09879 -0.00030 0.00000 0.00094 0.00117 2.09996 A7 1.71646 0.00018 0.00000 0.01633 0.01656 1.73302 A8 1.66305 -0.00130 0.00000 -0.02533 -0.02529 1.63776 A9 2.01369 0.00020 0.00000 0.00482 0.00492 2.01861 A10 1.70009 0.00292 0.00000 0.02260 0.02248 1.72256 A11 2.09356 -0.00069 0.00000 -0.01168 -0.01211 2.08146 A12 2.09878 -0.00030 0.00000 0.00094 0.00117 2.09995 A13 1.71642 0.00018 0.00000 0.01635 0.01658 1.73300 A14 1.66308 -0.00130 0.00000 -0.02534 -0.02530 1.63778 A15 2.01368 0.00020 0.00000 0.00482 0.00492 2.01861 A16 2.06414 -0.00015 0.00000 0.00346 0.00334 2.06748 A17 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A18 2.10597 -0.00008 0.00000 -0.00658 -0.00681 2.09916 A19 1.53719 0.00144 0.00000 0.00835 0.00785 1.54504 A20 1.87226 -0.00033 0.00000 -0.00653 -0.00651 1.86575 A21 1.81105 0.00234 0.00000 0.03136 0.03129 1.84233 A22 2.26378 -0.00235 0.00000 -0.03653 -0.03635 2.22743 A23 1.97476 0.00161 0.00000 0.02147 0.02098 1.99574 A24 1.90429 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A25 1.87226 -0.00033 0.00000 -0.00653 -0.00651 1.86576 A26 1.53723 0.00144 0.00000 0.00833 0.00783 1.54506 A27 1.81104 0.00234 0.00000 0.03136 0.03129 1.84232 A28 2.26376 -0.00235 0.00000 -0.03652 -0.03634 2.22742 A29 1.90428 -0.00096 0.00000 -0.00063 -0.00087 1.90341 A30 1.97475 0.00161 0.00000 0.02147 0.02098 1.99573 A31 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A32 1.87862 0.00009 0.00000 -0.00033 -0.00036 1.87826 A33 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A34 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A35 1.93721 0.00030 0.00000 0.01025 0.01012 1.94733 A36 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A37 2.15149 0.00000 0.00000 0.00509 0.00492 2.15641 A38 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A39 1.92197 -0.00001 0.00000 -0.00741 -0.00716 1.91481 A40 1.87862 0.00009 0.00000 -0.00033 -0.00036 1.87826 A41 1.93721 0.00030 0.00000 0.01025 0.01012 1.94733 A42 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A43 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A44 2.15142 0.00000 0.00000 0.00511 0.00494 2.15636 A45 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A46 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A47 1.87259 0.00166 0.00000 0.00327 0.00294 1.87553 A48 1.90587 0.00048 0.00000 0.01018 0.01011 1.91598 A49 1.90546 -0.00011 0.00000 0.01089 0.01094 1.91640 A50 1.90587 0.00048 0.00000 0.01018 0.01011 1.91598 A51 1.90546 -0.00011 0.00000 0.01090 0.01094 1.91640 A52 1.96627 -0.00221 0.00000 -0.04332 -0.04328 1.92299 A53 1.06655 -0.00019 0.00000 -0.00781 -0.00790 1.05865 A54 1.81112 -0.00015 0.00000 -0.00277 -0.00276 1.80836 A55 1.81110 -0.00015 0.00000 -0.00277 -0.00276 1.80834 D1 -1.14848 0.00144 0.00000 0.00815 0.00826 -1.14022 D2 -2.96560 -0.00042 0.00000 -0.02216 -0.02188 -2.98748 D3 0.60672 0.00163 0.00000 -0.00762 -0.00750 0.59923 D4 1.78796 0.00026 0.00000 -0.02885 -0.02884 1.75912 D5 -0.02916 -0.00160 0.00000 -0.05916 -0.05898 -0.08814 D6 -2.74002 0.00045 0.00000 -0.04461 -0.04459 -2.78462 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.93781 -0.00118 0.00000 -0.03712 -0.03728 2.90053 D9 -2.93781 0.00118 0.00000 0.03712 0.03728 -2.90053 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.29049 0.00100 0.00000 0.02568 0.02573 -1.26477 D12 0.99969 -0.00104 0.00000 -0.01175 -0.01161 0.98809 D13 3.01400 -0.00118 0.00000 -0.00075 -0.00083 3.01317 D14 0.83648 0.00107 0.00000 0.02326 0.02350 0.85997 D15 3.12666 -0.00097 0.00000 -0.01417 -0.01384 3.11282 D16 -1.14222 -0.00111 0.00000 -0.00317 -0.00306 -1.14528 D17 2.87243 0.00103 0.00000 0.02576 0.02591 2.89833 D18 -1.12057 -0.00101 0.00000 -0.01166 -0.01143 -1.13200 D19 0.89373 -0.00115 0.00000 -0.00067 -0.00065 0.89308 D20 -0.57577 -0.00147 0.00000 0.00836 0.00824 -0.56753 D21 -2.74966 -0.00157 0.00000 0.00068 0.00069 -2.74897 D22 1.53133 -0.00147 0.00000 0.00516 0.00511 1.53645 D23 1.20030 0.00110 0.00000 0.01962 0.01940 1.21969 D24 -0.97360 0.00100 0.00000 0.01193 0.01185 -0.96175 D25 -2.97579 0.00111 0.00000 0.01641 0.01627 -2.95952 D26 2.97778 0.00069 0.00000 0.02614 0.02612 3.00390 D27 0.80389 0.00059 0.00000 0.01845 0.01857 0.82246 D28 -1.19830 0.00070 0.00000 0.02293 0.02299 -1.17531 D29 1.14851 -0.00144 0.00000 -0.00816 -0.00827 1.14023 D30 -1.78792 -0.00026 0.00000 0.02884 0.02882 -1.75910 D31 2.96560 0.00042 0.00000 0.02217 0.02188 2.98748 D32 0.02917 0.00160 0.00000 0.05916 0.05898 0.08815 D33 -0.60674 -0.00163 0.00000 0.00762 0.00750 -0.59924 D34 2.74002 -0.00045 0.00000 0.04461 0.04459 2.78461 D35 -0.99974 0.00104 0.00000 0.01176 0.01162 -0.98812 D36 1.29045 -0.00100 0.00000 -0.02567 -0.02572 1.26473 D37 -3.01404 0.00118 0.00000 0.00076 0.00084 -3.01320 D38 -3.12670 0.00097 0.00000 0.01418 0.01385 -3.11285 D39 -0.83652 -0.00107 0.00000 -0.02325 -0.02349 -0.86000 D40 1.14218 0.00111 0.00000 0.00318 0.00307 1.14525 D41 1.12053 0.00101 0.00000 0.01167 0.01144 1.13197 D42 -2.87246 -0.00103 0.00000 -0.02576 -0.02590 -2.89836 D43 -0.89377 0.00115 0.00000 0.00067 0.00066 -0.89311 D44 2.74968 0.00157 0.00000 -0.00068 -0.00069 2.74898 D45 -1.53132 0.00147 0.00000 -0.00516 -0.00511 -1.53643 D46 0.57579 0.00147 0.00000 -0.00837 -0.00825 0.56754 D47 0.97357 -0.00100 0.00000 -0.01191 -0.01183 0.96174 D48 2.97576 -0.00111 0.00000 -0.01640 -0.01625 2.95951 D49 -1.20032 -0.00110 0.00000 -0.01960 -0.01939 -1.21970 D50 -0.80388 -0.00059 0.00000 -0.01845 -0.01857 -0.82246 D51 1.19831 -0.00070 0.00000 -0.02293 -0.02299 1.17531 D52 -2.97777 -0.00069 0.00000 -0.02614 -0.02613 -3.00390 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D54 -1.78492 -0.00053 0.00000 0.01261 0.01257 -1.77235 D55 1.95136 0.00209 0.00000 0.03281 0.03263 1.98399 D56 1.78490 0.00053 0.00000 -0.01259 -0.01255 1.77235 D57 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D58 -2.54695 0.00262 0.00000 0.02023 0.02009 -2.52687 D59 -1.95132 -0.00209 0.00000 -0.03282 -0.03264 -1.98396 D60 2.54692 -0.00262 0.00000 -0.02021 -0.02007 2.52686 D61 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D62 -1.94276 0.00021 0.00000 0.01921 0.01914 -1.92362 D63 2.70248 -0.00289 0.00000 -0.00999 -0.01051 2.69197 D64 0.04873 0.00057 0.00000 0.02685 0.02686 0.07559 D65 1.94274 -0.00021 0.00000 -0.01920 -0.01913 1.92361 D66 -0.04875 -0.00057 0.00000 -0.02684 -0.02686 -0.07560 D67 -2.70245 0.00289 0.00000 0.00998 0.01049 -2.69196 D68 -1.74717 -0.00017 0.00000 -0.02733 -0.02737 -1.77454 D69 2.51203 -0.00020 0.00000 -0.02311 -0.02321 2.48882 D70 0.44407 -0.00046 0.00000 -0.02550 -0.02573 0.41835 D71 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D72 2.16551 -0.00007 0.00000 -0.00200 -0.00191 2.16360 D73 -2.08950 0.00004 0.00000 0.00208 0.00213 -2.08737 D74 -2.16552 0.00007 0.00000 0.00200 0.00191 -2.16361 D75 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D76 2.02817 0.00011 0.00000 0.00408 0.00404 2.03221 D77 2.08949 -0.00004 0.00000 -0.00208 -0.00213 2.08736 D78 -2.02818 -0.00011 0.00000 -0.00409 -0.00405 -2.03222 D79 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D80 -0.48450 0.00060 0.00000 0.03149 0.03148 -0.45302 D81 1.23145 0.00048 0.00000 0.02844 0.02844 1.25989 D82 1.74722 0.00017 0.00000 0.02732 0.02735 1.77458 D83 -0.44403 0.00046 0.00000 0.02549 0.02572 -0.41831 D84 -2.51198 0.00020 0.00000 0.02309 0.02320 -2.48878 D85 0.48447 -0.00060 0.00000 -0.03149 -0.03147 0.45300 D86 -1.23151 -0.00048 0.00000 -0.02843 -0.02843 -1.25993 D87 -0.07773 -0.00102 0.00000 -0.04306 -0.04323 -0.12096 D88 -2.14131 -0.00278 0.00000 -0.06251 -0.06257 -2.20389 D89 1.98514 -0.00028 0.00000 -0.02239 -0.02241 1.96273 D90 0.07774 0.00102 0.00000 0.04305 0.04322 0.12096 D91 2.14132 0.00278 0.00000 0.06251 0.06257 2.20389 D92 -1.98513 0.00028 0.00000 0.02239 0.02241 -1.96272 D93 -1.57189 -0.00082 0.00000 -0.00367 -0.00365 -1.57554 D94 -0.47023 -0.00106 0.00000 -0.01264 -0.01268 -0.48291 D95 0.47027 0.00106 0.00000 0.01263 0.01267 0.48293 D96 1.57193 0.00082 0.00000 0.00366 0.00363 1.57556 D97 2.59078 0.00012 0.00000 0.00448 0.00451 2.59529 D98 -2.59074 -0.00012 0.00000 -0.00449 -0.00452 -2.59526 Item Value Threshold Converged? Maximum Force 0.005752 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.117789 0.001800 NO RMS Displacement 0.027479 0.001200 NO Predicted change in Energy=-1.624225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111612 -0.703430 -0.658567 2 6 0 -1.170066 -1.363991 0.114937 3 6 0 -1.169966 1.364012 0.115119 4 6 0 -2.111564 0.703625 -0.658471 5 1 0 -2.677134 -1.244098 -1.414986 6 1 0 -2.677047 1.244435 -1.414818 7 6 0 0.731417 -0.693825 -1.002846 8 1 0 0.455060 -1.351205 -1.809898 9 6 0 0.731441 0.693922 -1.002759 10 1 0 0.455117 1.351407 -1.809737 11 1 0 -1.061443 2.443027 0.015574 12 1 0 -1.061619 -2.442999 0.015244 13 6 0 -0.721177 0.779032 1.438179 14 1 0 0.261945 1.181842 1.705825 15 1 0 -1.410738 1.141620 2.213107 16 6 0 -0.721230 -0.779222 1.438074 17 1 0 0.261866 -1.182136 1.705659 18 1 0 -1.410810 -1.141868 2.212958 19 8 0 1.797811 -1.148536 -0.231601 20 8 0 1.797857 1.148497 -0.231462 21 6 0 2.415285 -0.000066 0.342035 22 1 0 3.488939 -0.000074 0.109443 23 1 0 2.263345 -0.000128 1.429251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386058 0.000000 3 C 2.399917 2.728002 0.000000 4 C 1.407055 2.399920 1.386059 0.000000 5 H 1.088259 2.150882 3.378611 2.164673 0.000000 6 H 2.164673 3.378613 2.150883 1.088259 2.488533 7 C 2.863815 2.305255 3.016587 3.186535 3.477194 8 H 2.886690 2.519164 3.703890 3.483629 3.158807 9 C 3.186536 3.016617 2.305215 2.863792 3.942618 10 H 3.483625 3.703913 2.519151 2.886674 4.086988 11 H 3.384895 3.809863 1.089018 2.140703 4.272219 12 H 2.140703 1.089018 3.809862 3.384896 2.468362 13 C 2.920162 2.558323 1.514629 2.516904 4.007415 14 H 3.844265 3.326086 2.148000 3.384100 4.925732 15 H 3.484530 3.276939 2.123437 2.988136 4.523105 16 C 2.516905 1.514628 2.558325 2.920166 3.490218 17 H 3.384099 2.147999 3.326084 3.844266 4.287189 18 H 2.988144 2.123437 3.276945 3.484538 3.843957 19 O 3.957778 2.995798 3.903948 4.346945 4.629759 20 O 4.346953 3.903992 2.995753 3.957755 5.210642 21 C 4.689213 3.842734 3.842684 4.689196 5.528785 22 H 5.696554 4.854547 4.854499 5.696536 6.472398 23 H 4.898353 3.921205 3.921153 4.898334 5.834850 6 7 8 9 10 6 H 0.000000 7 C 3.942614 0.000000 8 H 4.086995 1.076965 0.000000 9 C 3.477161 1.387747 2.215944 0.000000 10 H 3.158774 2.215940 2.702612 1.076966 0.000000 11 H 2.468364 3.753847 4.475302 2.703849 2.612154 12 H 4.272219 2.703904 2.612177 3.753887 4.475328 13 C 3.490218 3.199678 4.058503 2.841746 3.501462 14 H 4.287191 3.327977 4.337503 2.791938 3.524946 15 H 3.843950 4.277855 5.087234 3.889878 4.439448 16 C 4.007418 2.841754 3.501449 3.199698 4.058528 17 H 4.925732 2.791940 3.524918 3.328006 4.337534 18 H 4.523114 3.889894 4.439443 4.277873 5.087256 19 O 5.210630 1.392400 2.082085 2.264173 3.247007 20 O 4.629720 2.264173 3.247010 1.392401 2.082084 21 C 5.528757 2.263938 3.209186 2.263939 3.209183 22 H 6.472369 3.053261 3.835864 3.053264 3.835861 23 H 5.834821 2.956875 3.948087 2.956874 3.948085 11 12 13 14 15 11 H 0.000000 12 H 4.886026 0.000000 13 C 2.215505 3.538662 0.000000 14 H 2.489757 4.213000 1.095637 0.000000 15 H 2.577754 4.219240 1.098853 1.748376 0.000000 16 C 3.538663 2.215506 1.558254 2.209999 2.183056 17 H 4.212997 2.489758 2.210000 2.363979 2.907740 18 H 4.219244 2.577756 2.183056 2.907735 2.283489 19 O 4.597363 3.148477 3.584548 3.397524 4.638556 20 O 3.148401 4.597425 3.044625 2.472493 4.033739 21 C 4.261797 4.261875 3.412612 2.809574 4.409400 22 H 5.165610 5.165688 4.483037 3.789308 5.453045 23 H 4.361387 4.361470 3.084565 2.340758 3.926436 16 17 18 19 20 16 C 0.000000 17 H 1.095637 0.000000 18 H 1.098853 1.748376 0.000000 19 O 3.044630 2.472495 4.033753 0.000000 20 O 3.584586 3.397582 4.638589 2.297033 0.000000 21 C 3.412640 2.809622 4.409430 1.424540 1.424540 22 H 4.483063 3.789350 5.453073 2.072484 2.072484 23 H 3.084599 2.340825 3.926472 2.072195 2.072194 21 22 23 21 C 0.000000 22 H 1.098559 0.000000 23 H 1.097782 1.801104 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103607 -0.703475 -0.716489 2 6 0 -1.183581 -1.364000 0.082521 3 6 0 -1.183517 1.364002 0.082620 4 6 0 -2.103578 0.703580 -0.716435 5 1 0 -2.648204 -1.244174 -1.488088 6 1 0 -2.648151 1.244360 -1.487995 7 6 0 0.747781 -0.693845 -0.982812 8 1 0 0.493628 -1.351254 -1.797106 9 6 0 0.747786 0.693902 -0.982767 10 1 0 0.493648 1.351359 -1.797028 11 1 0 -1.072323 2.443015 -0.013950 12 1 0 -1.072432 -2.443011 -0.014133 13 6 0 -0.771108 0.779069 1.417488 14 1 0 0.204314 1.181900 1.711934 15 1 0 -1.481628 1.141672 2.173238 16 6 0 -0.771140 -0.779185 1.417430 17 1 0 0.204268 -1.182079 1.711840 18 1 0 -1.481669 -1.141816 2.173158 19 8 0 1.792668 -1.148519 -0.182650 20 8 0 1.792684 1.148514 -0.182582 21 6 0 2.394194 -0.000023 0.407638 22 1 0 3.473813 -0.000025 0.204525 23 1 0 2.212549 -0.000054 1.490288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097642 1.0247870 0.9593730 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 652.1158569580 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: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\exo\B3LYP_TS_FROMIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000011 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) = -500.488546854 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001319532 0.000251157 -0.000001537 2 6 0.000988645 -0.000057919 -0.000511934 3 6 0.000988901 0.000058503 -0.000512147 4 6 -0.001319881 -0.000251274 -0.000001650 5 1 -0.000001766 0.000008939 -0.000053467 6 1 -0.000001834 -0.000008943 -0.000053425 7 6 -0.000532719 -0.001379570 0.001106738 8 1 0.000290365 0.000356674 -0.000551930 9 6 -0.000532689 0.001378885 0.001107328 10 1 0.000290213 -0.000356542 -0.000551950 11 1 -0.000296164 0.000081775 0.000328434 12 1 -0.000295821 -0.000081723 0.000328164 13 6 -0.000469968 -0.000035939 0.000447598 14 1 -0.000232497 0.000223359 -0.000409085 15 1 0.000004809 -0.000012714 0.000041731 16 6 -0.000470105 0.000035859 0.000447491 17 1 -0.000232258 -0.000223038 -0.000409152 18 1 0.000004798 0.000012711 0.000041784 19 8 0.001350843 0.000041636 -0.000355988 20 8 0.001351051 -0.000041635 -0.000356097 21 6 0.000131933 0.000000047 -0.000640913 22 1 0.000049488 0.000000000 0.000215254 23 1 0.000254189 -0.000000249 0.000344752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379570 RMS 0.000542673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011916 RMS 0.000248817 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 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05470 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16225 Eigenvalues --- 0.16912 0.18888 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28249 0.29812 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40977 0.43200 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.55808 0.55807 -0.17998 0.17998 0.14544 D67 R13 D56 D54 D33 1 -0.14543 -0.13255 -0.11202 0.11202 0.10535 RFO step: Lambda0=3.105142707D-06 Lambda=-2.23579884D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856457 RMS(Int)= 0.00007652 Iteration 2 RMS(Cart)= 0.00006848 RMS(Int)= 0.00004345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00047 0.00046 2.61973 R2 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 4.35630 0.00064 0.00000 0.02336 0.02339 4.37969 R5 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R7 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R8 4.35622 0.00064 0.00000 0.02345 0.02347 4.37970 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R13 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R14 2.63125 0.00053 0.00000 0.00103 0.00110 2.63235 R15 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R16 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R18 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R19 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R20 4.42339 0.00052 0.00000 -0.00005 -0.00007 4.42332 R21 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R23 4.42352 0.00052 0.00000 -0.00016 -0.00017 4.42334 R24 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R25 2.69199 -0.00013 0.00000 0.00079 0.00076 2.69275 R26 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R27 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 A1 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A2 2.09916 0.00008 0.00000 0.00009 0.00010 2.09926 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 1.72255 0.00058 0.00000 0.00440 0.00441 1.72696 A5 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A6 2.09996 -0.00011 0.00000 -0.00062 -0.00062 2.09934 A7 1.73302 0.00002 0.00000 0.00628 0.00627 1.73929 A8 1.63776 -0.00025 0.00000 -0.00360 -0.00361 1.63415 A9 2.01861 0.00000 0.00000 -0.00183 -0.00182 2.01679 A10 1.72256 0.00058 0.00000 0.00438 0.00440 1.72696 A11 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A12 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A13 1.73300 0.00002 0.00000 0.00629 0.00629 1.73928 A14 1.63778 -0.00025 0.00000 -0.00362 -0.00363 1.63415 A15 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01679 A16 2.06748 -0.00010 0.00000 0.00027 0.00026 2.06774 A17 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A18 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A19 1.54504 0.00016 0.00000 0.00000 -0.00004 1.54500 A20 1.86575 -0.00010 0.00000 -0.00144 -0.00144 1.86431 A21 1.84233 0.00054 0.00000 0.01947 0.01951 1.86184 A22 2.22743 -0.00024 0.00000 -0.00795 -0.00795 2.21948 A23 1.99574 0.00010 0.00000 -0.00079 -0.00086 1.99488 A24 1.90341 -0.00017 0.00000 -0.00081 -0.00092 1.90250 A25 1.86576 -0.00010 0.00000 -0.00145 -0.00146 1.86430 A26 1.54506 0.00016 0.00000 -0.00003 -0.00007 1.54499 A27 1.84232 0.00054 0.00000 0.01947 0.01951 1.86183 A28 2.22742 -0.00024 0.00000 -0.00793 -0.00793 2.21949 A29 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A30 1.99573 0.00010 0.00000 -0.00079 -0.00085 1.99488 A31 1.91481 0.00000 0.00000 -0.00492 -0.00494 1.90987 A32 1.87826 -0.00003 0.00000 0.00159 0.00160 1.87986 A33 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A34 1.84367 0.00003 0.00000 0.00027 0.00029 1.84395 A35 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A36 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A37 2.15641 0.00021 0.00000 -0.00160 -0.00163 2.15478 A38 1.96725 0.00007 0.00000 0.00050 0.00050 1.96775 A39 1.91481 0.00000 0.00000 -0.00492 -0.00494 1.90987 A40 1.87826 -0.00003 0.00000 0.00158 0.00160 1.87986 A41 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A42 1.90710 0.00000 0.00000 0.00004 0.00002 1.90712 A43 1.84367 0.00003 0.00000 0.00027 0.00029 1.84395 A44 2.15636 0.00021 0.00000 -0.00157 -0.00160 2.15477 A45 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A46 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A47 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A48 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A49 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A50 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A51 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A52 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A53 1.05865 -0.00018 0.00000 0.00263 0.00262 1.06128 A54 1.80836 0.00013 0.00000 0.01430 0.01426 1.82261 A55 1.80834 0.00013 0.00000 0.01431 0.01427 1.82261 D1 -1.14022 0.00022 0.00000 0.00128 0.00129 -1.13893 D2 -2.98748 -0.00015 0.00000 -0.00873 -0.00872 -2.99621 D3 0.59923 0.00025 0.00000 -0.00042 -0.00043 0.59880 D4 1.75912 0.00012 0.00000 -0.00014 -0.00013 1.75899 D5 -0.08814 -0.00025 0.00000 -0.01015 -0.01014 -0.09828 D6 -2.78462 0.00015 0.00000 -0.00184 -0.00185 -2.78646 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.90053 -0.00009 0.00000 -0.00130 -0.00130 2.89923 D9 -2.90053 0.00009 0.00000 0.00129 0.00130 -2.89923 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.26477 0.00010 0.00000 0.00702 0.00702 -1.25774 D12 0.98809 -0.00011 0.00000 -0.00176 -0.00177 0.98632 D13 3.01317 -0.00010 0.00000 0.00589 0.00587 3.01904 D14 0.85997 0.00022 0.00000 0.00935 0.00938 0.86935 D15 3.11282 0.00001 0.00000 0.00057 0.00059 3.11341 D16 -1.14528 0.00002 0.00000 0.00822 0.00822 -1.13706 D17 2.89833 0.00017 0.00000 0.00769 0.00770 2.90604 D18 -1.13200 -0.00004 0.00000 -0.00110 -0.00109 -1.13309 D19 0.89308 -0.00003 0.00000 0.00655 0.00655 0.89963 D20 -0.56753 -0.00029 0.00000 0.00035 0.00035 -0.56717 D21 -2.74897 -0.00025 0.00000 0.00043 0.00044 -2.74853 D22 1.53645 -0.00027 0.00000 0.00177 0.00178 1.53822 D23 1.21969 0.00022 0.00000 0.00319 0.00320 1.22289 D24 -0.96175 0.00025 0.00000 0.00327 0.00329 -0.95846 D25 -2.95952 0.00023 0.00000 0.00461 0.00462 -2.95490 D26 3.00390 0.00011 0.00000 0.00810 0.00810 3.01200 D27 0.82246 0.00014 0.00000 0.00818 0.00819 0.83065 D28 -1.17531 0.00012 0.00000 0.00952 0.00952 -1.16579 D29 1.14023 -0.00022 0.00000 -0.00129 -0.00130 1.13894 D30 -1.75910 -0.00012 0.00000 0.00011 0.00011 -1.75899 D31 2.98748 0.00015 0.00000 0.00872 0.00872 2.99620 D32 0.08815 0.00025 0.00000 0.01013 0.01012 0.09827 D33 -0.59924 -0.00025 0.00000 0.00044 0.00045 -0.59879 D34 2.78461 -0.00015 0.00000 0.00185 0.00185 2.78647 D35 -0.98812 0.00011 0.00000 0.00179 0.00179 -0.98633 D36 1.26473 -0.00010 0.00000 -0.00700 -0.00700 1.25773 D37 -3.01320 0.00010 0.00000 -0.00586 -0.00585 -3.01904 D38 -3.11285 -0.00001 0.00000 -0.00054 -0.00056 -3.11341 D39 -0.86000 -0.00022 0.00000 -0.00933 -0.00935 -0.86935 D40 1.14525 -0.00002 0.00000 -0.00819 -0.00820 1.13706 D41 1.13197 0.00004 0.00000 0.00112 0.00111 1.13308 D42 -2.89836 -0.00017 0.00000 -0.00766 -0.00768 -2.90604 D43 -0.89311 0.00003 0.00000 -0.00653 -0.00653 -0.89963 D44 2.74898 0.00025 0.00000 -0.00045 -0.00046 2.74852 D45 -1.53643 0.00027 0.00000 -0.00179 -0.00180 -1.53823 D46 0.56754 0.00029 0.00000 -0.00037 -0.00037 0.56717 D47 0.96174 -0.00025 0.00000 -0.00326 -0.00328 0.95846 D48 2.95951 -0.00023 0.00000 -0.00460 -0.00461 2.95490 D49 -1.21970 -0.00022 0.00000 -0.00318 -0.00319 -1.22290 D50 -0.82246 -0.00014 0.00000 -0.00818 -0.00819 -0.83064 D51 1.17531 -0.00012 0.00000 -0.00952 -0.00952 1.16579 D52 -3.00390 -0.00011 0.00000 -0.00810 -0.00810 -3.01200 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.77235 -0.00001 0.00000 0.00497 0.00498 -1.76737 D55 1.98399 0.00049 0.00000 0.02151 0.02152 2.00550 D56 1.77235 0.00001 0.00000 -0.00495 -0.00496 1.76739 D57 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D58 -2.52687 0.00050 0.00000 0.01657 0.01657 -2.51030 D59 -1.98396 -0.00049 0.00000 -0.02153 -0.02154 -2.00551 D60 2.52686 -0.00050 0.00000 -0.01655 -0.01655 2.51031 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D62 -1.92362 0.00006 0.00000 0.01618 0.01612 -1.90750 D63 2.69197 -0.00041 0.00000 0.00706 0.00702 2.69900 D64 0.07559 0.00013 0.00000 0.02401 0.02402 0.09961 D65 1.92361 -0.00006 0.00000 -0.01617 -0.01611 1.90750 D66 -0.07560 -0.00013 0.00000 -0.02399 -0.02400 -0.09960 D67 -2.69196 0.00041 0.00000 -0.00708 -0.00704 -2.69901 D68 -1.77454 -0.00015 0.00000 -0.00490 -0.00486 -1.77940 D69 2.48882 -0.00013 0.00000 -0.00452 -0.00450 2.48432 D70 0.41835 -0.00011 0.00000 -0.00608 -0.00606 0.41229 D71 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D72 2.16360 0.00000 0.00000 -0.00417 -0.00420 2.15940 D73 -2.08737 0.00000 0.00000 -0.00233 -0.00234 -2.08972 D74 -2.16361 0.00000 0.00000 0.00419 0.00422 -2.15939 D75 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D76 2.03221 0.00000 0.00000 0.00185 0.00187 2.03408 D77 2.08736 0.00000 0.00000 0.00235 0.00236 2.08972 D78 -2.03222 0.00000 0.00000 -0.00183 -0.00184 -2.03407 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 -0.45302 0.00014 0.00000 0.00676 0.00673 -0.44629 D81 1.25989 0.00019 0.00000 0.01615 0.01616 1.27605 D82 1.77458 0.00015 0.00000 0.00486 0.00482 1.77940 D83 -0.41831 0.00011 0.00000 0.00604 0.00602 -0.41229 D84 -2.48878 0.00013 0.00000 0.00448 0.00446 -2.48432 D85 0.45300 -0.00014 0.00000 -0.00674 -0.00671 0.44629 D86 -1.25993 -0.00019 0.00000 -0.01611 -0.01612 -1.27605 D87 -0.12096 -0.00025 0.00000 -0.03842 -0.03844 -0.15940 D88 -2.20389 -0.00038 0.00000 -0.03706 -0.03701 -2.24089 D89 1.96273 -0.00043 0.00000 -0.03482 -0.03478 1.92794 D90 0.12096 0.00025 0.00000 0.03841 0.03843 0.15939 D91 2.20389 0.00038 0.00000 0.03705 0.03700 2.24089 D92 -1.96272 0.00043 0.00000 0.03482 0.03478 -1.92795 D93 -1.57554 -0.00002 0.00000 -0.00402 -0.00402 -1.57956 D94 -0.48291 -0.00017 0.00000 0.00292 0.00306 -0.47985 D95 0.48293 0.00017 0.00000 -0.00295 -0.00308 0.47985 D96 1.57556 0.00002 0.00000 0.00400 0.00400 1.57956 D97 2.59529 0.00007 0.00000 -0.00349 -0.00355 2.59174 D98 -2.59526 -0.00007 0.00000 0.00346 0.00353 -2.59174 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043326 0.001800 NO RMS Displacement 0.008551 0.001200 NO Predicted change in Energy=-1.120965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119068 -0.703931 -0.656158 2 6 0 -1.176684 -1.364914 0.116402 3 6 0 -1.176616 1.364950 0.116592 4 6 0 -2.119031 0.704121 -0.656062 5 1 0 -2.684614 -1.244024 -1.413048 6 1 0 -2.684547 1.244348 -1.412878 7 6 0 0.739903 -0.694371 -1.000949 8 1 0 0.460691 -1.345131 -1.812778 9 6 0 0.739939 0.694462 -1.000859 10 1 0 0.460750 1.345347 -1.812595 11 1 0 -1.074616 2.445117 0.022194 12 1 0 -1.074744 -2.445074 0.021860 13 6 0 -0.726383 0.779128 1.439216 14 1 0 0.257034 1.184476 1.701367 15 1 0 -1.413318 1.141757 2.216546 16 6 0 -0.726424 -0.779297 1.439109 17 1 0 0.256970 -1.184733 1.701209 18 1 0 -1.413382 -1.141997 2.216386 19 8 0 1.820732 -1.148074 -0.248381 20 8 0 1.820785 1.148013 -0.248227 21 6 0 2.426970 -0.000084 0.339030 22 1 0 3.504555 -0.000094 0.127792 23 1 0 2.256777 -0.000152 1.424493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386303 0.000000 3 C 2.401172 2.729864 0.000000 4 C 1.408052 2.401172 1.386302 0.000000 5 H 1.088313 2.151205 3.379438 2.165221 0.000000 6 H 2.165221 3.379438 2.151204 1.088313 2.488373 7 C 2.879703 2.317630 3.027002 3.201285 3.492744 8 H 2.898977 2.530440 3.707800 3.491761 3.172215 9 C 3.201288 3.027003 2.317636 2.879703 3.956664 10 H 3.491754 3.707794 2.530437 2.898967 4.093629 11 H 3.386376 3.812562 1.089071 2.140537 4.273380 12 H 2.140538 1.089071 3.812563 3.386376 2.468433 13 C 2.920552 2.559203 1.515002 2.516998 4.007894 14 H 3.843159 3.326718 2.144630 3.381404 4.924478 15 H 3.486699 3.278719 2.125006 2.990222 4.525715 16 C 2.516998 1.515003 2.559203 2.920551 3.490741 17 H 3.381406 2.144631 3.326720 3.843160 4.284277 18 H 2.990218 2.125006 3.278716 3.486696 3.846977 19 O 3.985670 3.027307 3.928433 4.372477 4.654438 20 O 4.372476 3.928432 3.027303 3.985663 5.232329 21 C 4.706619 3.859877 3.859875 4.706616 5.544859 22 H 5.721460 4.876153 4.876150 5.721457 6.498259 23 H 4.896165 3.919481 3.919477 4.896162 5.832341 6 7 8 9 10 6 H 0.000000 7 C 3.956662 0.000000 8 H 4.093635 1.077272 0.000000 9 C 3.492741 1.388832 2.212946 0.000000 10 H 3.172203 2.212949 2.690478 1.077271 0.000000 11 H 2.468432 3.767716 4.482217 2.721037 2.633115 12 H 4.273380 2.721038 2.633122 3.767720 4.482216 13 C 3.490741 3.205557 4.061660 2.848023 3.507729 14 H 4.284274 3.326521 4.334698 2.788429 3.523536 15 H 3.846981 4.284857 5.092345 3.897215 4.448321 16 C 4.007894 2.848019 3.507732 3.205562 4.061659 17 H 4.924479 2.788429 3.523540 3.326530 4.334703 18 H 4.525711 3.897211 4.448323 4.284862 5.092341 19 O 5.232329 1.392981 2.082277 2.264789 3.242447 20 O 4.654429 2.264791 3.242444 1.392979 2.082278 21 C 5.544854 2.263576 3.210247 2.263575 3.210249 22 H 6.498253 3.065841 3.852278 3.065838 3.852281 23 H 5.832335 2.943742 3.938886 2.943742 3.938886 11 12 13 14 15 11 H 0.000000 12 H 4.890191 0.000000 13 C 2.214664 3.539171 0.000000 14 H 2.486389 4.215212 1.095509 0.000000 15 H 2.574616 4.218606 1.098919 1.748517 0.000000 16 C 3.539171 2.214664 1.558425 2.211871 2.183273 17 H 4.215213 2.486390 2.211871 2.369209 2.909981 18 H 4.218605 2.574613 2.183273 2.909985 2.283753 19 O 4.622474 3.184183 3.612462 3.418692 4.666719 20 O 3.184171 4.622479 3.077597 2.499512 4.066272 21 C 4.282581 4.282590 3.429463 2.822724 4.424555 22 H 5.192207 5.192219 4.497539 3.798123 5.463717 23 H 4.363938 4.363950 3.083299 2.340720 3.924398 16 17 18 19 20 16 C 0.000000 17 H 1.095509 0.000000 18 H 1.098919 1.748517 0.000000 19 O 3.077600 2.499519 4.066277 0.000000 20 O 3.612465 3.418702 4.666722 2.296087 0.000000 21 C 3.429467 2.822734 4.424561 1.424941 1.424942 22 H 4.497544 3.798134 5.463724 2.072348 2.072348 23 H 3.083305 2.340733 3.924407 2.075179 2.075179 21 22 23 21 C 0.000000 22 H 1.098094 0.000000 23 H 1.098725 1.799552 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110577 -0.704022 -0.723642 2 6 0 -1.194041 -1.364932 0.079475 3 6 0 -1.194039 1.364932 0.079483 4 6 0 -2.110573 0.704030 -0.723639 5 1 0 -2.650966 -1.244179 -1.498649 6 1 0 -2.650959 1.244193 -1.498643 7 6 0 0.758169 -0.694416 -0.974419 8 1 0 0.505766 -1.345237 -1.794930 9 6 0 0.758173 0.694416 -0.974420 10 1 0 0.505760 1.345241 -1.794926 11 1 0 -1.089019 2.445096 -0.011588 12 1 0 -1.089030 -2.445096 -0.011599 13 6 0 -0.787443 0.779209 1.416210 14 1 0 0.186832 1.184598 1.710468 15 1 0 -1.499528 1.141873 2.170553 16 6 0 -0.787447 -0.779216 1.416207 17 1 0 0.186825 -1.184611 1.710467 18 1 0 -1.499536 -1.141881 2.170544 19 8 0 1.813727 -1.148043 -0.186754 20 8 0 1.813725 1.148044 -0.186752 21 6 0 2.400336 0.000000 0.420160 22 1 0 3.484273 0.000001 0.244402 23 1 0 2.194610 -0.000001 1.499454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093583 1.0139442 0.9497338 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 650.6372332912 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: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\exo\B3LYP_TS_FROMIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000018 0.002109 -0.000004 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) = -500.488665600 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 0.000040611 -0.000064102 0.000006875 2 6 -0.000352499 0.000046123 -0.000025923 3 6 -0.000351858 -0.000045680 -0.000026138 4 6 0.000039729 0.000063845 0.000006781 5 1 -0.000015831 -0.000007287 0.000024632 6 1 -0.000015849 0.000007248 0.000024645 7 6 0.000282788 0.000243455 0.000052319 8 1 -0.000051401 -0.000006489 0.000046136 9 6 0.000281605 -0.000243612 0.000053102 10 1 -0.000051117 0.000006503 0.000045902 11 1 0.000034459 -0.000006053 0.000011442 12 1 0.000034699 0.000006104 0.000011233 13 6 0.000000485 -0.000014168 0.000015556 14 1 0.000009665 -0.000089266 0.000076735 15 1 -0.000023593 -0.000003164 -0.000048293 16 6 0.000000421 0.000014143 0.000015361 17 1 0.000009855 0.000089214 0.000076705 18 1 -0.000023665 0.000003220 -0.000048266 19 8 0.000162762 0.000156759 0.000209798 20 8 0.000163286 -0.000156751 0.000209530 21 6 0.000090411 0.000000013 -0.000598303 22 1 -0.000070217 -0.000000040 -0.000028755 23 1 -0.000194744 -0.000000015 -0.000111073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598303 RMS 0.000132405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321195 RMS 0.000061715 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18875 0.22982 0.23903 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29809 0.30385 Eigenvalues --- 0.30982 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40703 0.40969 0.43200 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56337 0.56333 0.17300 -0.17300 -0.14701 D63 R13 D54 D56 D33 1 0.14700 -0.13292 0.11389 -0.11389 0.10521 RFO step: Lambda0=2.371380191D-06 Lambda=-7.92030480D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185818 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62015 R2 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 4.37969 0.00024 0.00000 -0.00233 -0.00233 4.37736 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R7 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R8 4.37970 0.00024 0.00000 -0.00243 -0.00243 4.37727 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R13 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R14 2.63235 -0.00001 0.00000 -0.00018 -0.00017 2.63218 R15 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R16 2.63235 -0.00001 0.00000 -0.00016 -0.00016 2.63219 R17 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R18 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R19 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R20 4.42332 0.00003 0.00000 0.01170 0.01170 4.43502 R21 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R22 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R23 4.42334 0.00003 0.00000 0.01167 0.01167 4.43502 R24 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R25 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R26 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R27 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 A1 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A2 2.09926 0.00001 0.00000 0.00009 0.00009 2.09934 A3 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A4 1.72696 0.00007 0.00000 0.00044 0.00044 1.72741 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 1.73929 -0.00002 0.00000 0.00046 0.00046 1.73975 A8 1.63415 -0.00006 0.00000 0.00083 0.00083 1.63498 A9 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A10 1.72696 0.00007 0.00000 0.00047 0.00047 1.72743 A11 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A12 2.09934 0.00002 0.00000 -0.00033 -0.00033 2.09901 A13 1.73928 -0.00002 0.00000 0.00047 0.00047 1.73975 A14 1.63415 -0.00006 0.00000 0.00085 0.00085 1.63500 A15 2.01679 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A16 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A17 2.09016 0.00002 0.00000 0.00029 0.00029 2.09046 A18 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A19 1.54500 -0.00007 0.00000 -0.00033 -0.00033 1.54467 A20 1.86431 -0.00002 0.00000 -0.00006 -0.00006 1.86424 A21 1.86184 0.00011 0.00000 0.00298 0.00298 1.86482 A22 2.21948 0.00003 0.00000 -0.00100 -0.00100 2.21848 A23 1.99488 -0.00001 0.00000 -0.00014 -0.00015 1.99473 A24 1.90250 -0.00002 0.00000 -0.00025 -0.00025 1.90224 A25 1.86430 -0.00002 0.00000 -0.00004 -0.00004 1.86426 A26 1.54499 -0.00007 0.00000 -0.00030 -0.00030 1.54469 A27 1.86183 0.00011 0.00000 0.00299 0.00299 1.86482 A28 2.21949 0.00003 0.00000 -0.00102 -0.00102 2.21846 A29 1.90250 -0.00002 0.00000 -0.00026 -0.00027 1.90223 A30 1.99488 -0.00001 0.00000 -0.00016 -0.00016 1.99473 A31 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A32 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A33 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A34 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A35 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A36 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A37 2.15478 0.00002 0.00000 0.00105 0.00104 2.15582 A38 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A39 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A40 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A41 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A42 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A43 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A44 2.15477 0.00002 0.00000 0.00107 0.00106 2.15583 A45 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A46 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A47 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91579 -0.00001 0.00000 0.00037 0.00037 1.91617 A49 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A50 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A51 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A52 1.91990 0.00011 0.00000 0.00079 0.00079 1.92069 A53 1.06128 -0.00005 0.00000 -0.00403 -0.00402 1.05725 A54 1.82261 0.00011 0.00000 0.00107 0.00107 1.82368 A55 1.82261 0.00011 0.00000 0.00107 0.00106 1.82368 D1 -1.13893 0.00002 0.00000 0.00015 0.00015 -1.13878 D2 -2.99621 0.00000 0.00000 -0.00066 -0.00066 -2.99687 D3 0.59880 -0.00001 0.00000 0.00133 0.00133 0.60013 D4 1.75899 0.00003 0.00000 0.00094 0.00094 1.75994 D5 -0.09828 0.00001 0.00000 0.00013 0.00013 -0.09816 D6 -2.78646 0.00000 0.00000 0.00212 0.00212 -2.78434 D7 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D8 2.89923 0.00001 0.00000 0.00076 0.00076 2.89998 D9 -2.89923 -0.00001 0.00000 -0.00074 -0.00074 -2.89997 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25774 0.00000 0.00000 0.00126 0.00126 -1.25648 D12 0.98632 0.00000 0.00000 0.00005 0.00005 0.98637 D13 3.01904 0.00002 0.00000 0.00119 0.00119 3.02022 D14 0.86935 0.00001 0.00000 0.00148 0.00148 0.87083 D15 3.11341 0.00001 0.00000 0.00027 0.00027 3.11368 D16 -1.13706 0.00003 0.00000 0.00141 0.00141 -1.13565 D17 2.90604 -0.00002 0.00000 0.00132 0.00132 2.90736 D18 -1.13309 -0.00002 0.00000 0.00012 0.00012 -1.13297 D19 0.89963 0.00000 0.00000 0.00125 0.00125 0.90088 D20 -0.56717 0.00000 0.00000 -0.00127 -0.00127 -0.56844 D21 -2.74853 0.00001 0.00000 -0.00054 -0.00054 -2.74907 D22 1.53822 -0.00002 0.00000 -0.00118 -0.00118 1.53704 D23 1.22289 0.00005 0.00000 -0.00030 -0.00030 1.22259 D24 -0.95846 0.00006 0.00000 0.00042 0.00043 -0.95804 D25 -2.95490 0.00003 0.00000 -0.00021 -0.00021 -2.95511 D26 3.01200 -0.00001 0.00000 0.00057 0.00057 3.01257 D27 0.83065 0.00001 0.00000 0.00129 0.00129 0.83194 D28 -1.16579 -0.00002 0.00000 0.00066 0.00066 -1.16513 D29 1.13894 -0.00002 0.00000 -0.00015 -0.00015 1.13878 D30 -1.75899 -0.00003 0.00000 -0.00093 -0.00093 -1.75992 D31 2.99620 0.00000 0.00000 0.00068 0.00068 2.99688 D32 0.09827 -0.00001 0.00000 -0.00009 -0.00009 0.09818 D33 -0.59879 0.00001 0.00000 -0.00137 -0.00137 -0.60016 D34 2.78647 0.00000 0.00000 -0.00214 -0.00214 2.78433 D35 -0.98633 0.00000 0.00000 -0.00005 -0.00005 -0.98638 D36 1.25773 0.00000 0.00000 -0.00126 -0.00126 1.25648 D37 -3.01904 -0.00002 0.00000 -0.00119 -0.00119 -3.02023 D38 -3.11341 -0.00001 0.00000 -0.00027 -0.00027 -3.11369 D39 -0.86935 -0.00001 0.00000 -0.00148 -0.00148 -0.87083 D40 1.13706 -0.00003 0.00000 -0.00141 -0.00141 1.13564 D41 1.13308 0.00002 0.00000 -0.00012 -0.00012 1.13296 D42 -2.90604 0.00002 0.00000 -0.00132 -0.00133 -2.90737 D43 -0.89963 0.00000 0.00000 -0.00125 -0.00126 -0.90089 D44 2.74852 -0.00001 0.00000 0.00059 0.00059 2.74911 D45 -1.53823 0.00002 0.00000 0.00122 0.00122 -1.53700 D46 0.56717 0.00000 0.00000 0.00131 0.00131 0.56848 D47 0.95846 -0.00006 0.00000 -0.00041 -0.00042 0.95804 D48 2.95490 -0.00003 0.00000 0.00022 0.00022 2.95512 D49 -1.22290 -0.00005 0.00000 0.00031 0.00031 -1.22259 D50 -0.83064 -0.00001 0.00000 -0.00130 -0.00130 -0.83194 D51 1.16579 0.00002 0.00000 -0.00066 -0.00066 1.16513 D52 -3.01200 0.00001 0.00000 -0.00057 -0.00057 -3.01257 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76737 0.00010 0.00000 0.00090 0.00090 -1.76647 D55 2.00550 0.00011 0.00000 0.00334 0.00334 2.00885 D56 1.76739 -0.00010 0.00000 -0.00096 -0.00096 1.76643 D57 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D58 -2.51030 0.00001 0.00000 0.00238 0.00238 -2.50792 D59 -2.00551 -0.00011 0.00000 -0.00333 -0.00333 -2.00883 D60 2.51031 -0.00001 0.00000 -0.00243 -0.00243 2.50788 D61 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D62 -1.90750 -0.00008 0.00000 -0.00185 -0.00185 -1.90935 D63 2.69900 -0.00004 0.00000 -0.00287 -0.00287 2.69613 D64 0.09961 -0.00005 0.00000 -0.00050 -0.00050 0.09911 D65 1.90750 0.00008 0.00000 0.00185 0.00186 1.90935 D66 -0.09960 0.00005 0.00000 0.00047 0.00047 -0.09913 D67 -2.69901 0.00004 0.00000 0.00291 0.00291 -2.69610 D68 -1.77940 0.00005 0.00000 0.00540 0.00540 -1.77401 D69 2.48432 0.00004 0.00000 0.00515 0.00515 2.48947 D70 0.41229 0.00004 0.00000 0.00505 0.00505 0.41734 D71 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D72 2.15940 -0.00001 0.00000 0.00003 0.00003 2.15943 D73 -2.08972 0.00001 0.00000 0.00016 0.00016 -2.08956 D74 -2.15939 0.00001 0.00000 -0.00008 -0.00008 -2.15947 D75 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D76 2.03408 0.00002 0.00000 0.00011 0.00011 2.03418 D77 2.08972 -0.00001 0.00000 -0.00021 -0.00021 2.08951 D78 -2.03407 -0.00002 0.00000 -0.00016 -0.00016 -2.03423 D79 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D80 -0.44629 -0.00004 0.00000 -0.00510 -0.00510 -0.45138 D81 1.27605 0.00002 0.00000 -0.00513 -0.00513 1.27092 D82 1.77940 -0.00005 0.00000 -0.00536 -0.00537 1.77404 D83 -0.41229 -0.00004 0.00000 -0.00501 -0.00501 -0.41731 D84 -2.48432 -0.00004 0.00000 -0.00512 -0.00511 -2.48944 D85 0.44629 0.00004 0.00000 0.00509 0.00509 0.45137 D86 -1.27605 -0.00002 0.00000 0.00511 0.00511 -1.27094 D87 -0.15940 0.00006 0.00000 0.00069 0.00069 -0.15870 D88 -2.24089 -0.00002 0.00000 -0.00037 -0.00037 -2.24126 D89 1.92794 -0.00007 0.00000 -0.00087 -0.00087 1.92707 D90 0.15939 -0.00006 0.00000 -0.00068 -0.00068 0.15871 D91 2.24089 0.00002 0.00000 0.00038 0.00038 2.24127 D92 -1.92795 0.00007 0.00000 0.00088 0.00088 -1.92706 D93 -1.57956 -0.00002 0.00000 0.00219 0.00219 -1.57737 D94 -0.47985 -0.00003 0.00000 -0.00168 -0.00168 -0.48153 D95 0.47985 0.00003 0.00000 0.00168 0.00167 0.48152 D96 1.57956 0.00002 0.00000 -0.00220 -0.00219 1.57737 D97 2.59174 0.00001 0.00000 0.00194 0.00193 2.59367 D98 -2.59174 -0.00001 0.00000 -0.00194 -0.00193 -2.59367 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009827 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.774381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118830 -0.703799 -0.656918 2 6 0 -1.176542 -1.364626 0.116293 3 6 0 -1.176448 1.364653 0.116467 4 6 0 -2.118788 0.703990 -0.656825 5 1 0 -2.684500 -1.244165 -1.413504 6 1 0 -2.684426 1.244490 -1.413340 7 6 0 0.740029 -0.694544 -0.998805 8 1 0 0.460541 -1.344445 -1.811243 9 6 0 0.740051 0.694646 -0.998703 10 1 0 0.460616 1.344664 -1.811067 11 1 0 -1.074693 2.444904 0.022695 12 1 0 -1.074843 -2.444868 0.022369 13 6 0 -0.728480 0.779010 1.440102 14 1 0 0.254792 1.183529 1.704134 15 1 0 -1.416845 1.141901 2.215988 16 6 0 -0.728518 -0.779184 1.439997 17 1 0 0.254740 -1.183788 1.703954 18 1 0 -1.416883 -1.142146 2.215851 19 8 0 1.822728 -1.147878 -0.248878 20 8 0 1.822779 1.147825 -0.248715 21 6 0 2.430294 -0.000080 0.336100 22 1 0 3.507342 -0.000090 0.122592 23 1 0 2.261562 -0.000155 1.421716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386526 0.000000 3 C 2.400980 2.729279 0.000000 4 C 1.407790 2.400982 1.386528 0.000000 5 H 1.088302 2.151448 3.379492 2.165156 0.000000 6 H 2.165157 3.379493 2.151452 1.088301 2.488655 7 C 2.879245 2.316398 3.026056 3.200889 3.493059 8 H 2.897593 2.529000 3.706077 3.490230 3.171677 9 C 3.200886 3.026078 2.316351 2.879224 3.957095 10 H 3.490244 3.706110 2.528985 2.897596 4.092902 11 H 3.386211 3.812040 1.089077 2.140715 4.273567 12 H 2.140715 1.089077 3.812038 3.386213 2.468687 13 C 2.920495 2.558985 1.515145 2.517080 4.007782 14 H 3.843261 3.326116 2.145213 3.382006 4.924713 15 H 3.486112 3.278588 2.124946 2.989573 4.524762 16 C 2.517082 1.515143 2.558987 2.920501 3.490636 17 H 3.382002 2.145212 3.326104 3.843257 4.285011 18 H 2.989594 2.124947 3.278607 3.486138 3.845709 19 O 3.987428 3.029183 3.929548 4.373944 4.656257 20 O 4.373948 3.929576 3.029148 3.987417 5.233919 21 C 4.709122 3.862585 3.862554 4.709115 5.547069 22 H 5.723342 4.878602 4.878570 5.723334 6.499709 23 H 4.899353 3.922558 3.922536 4.899349 5.835200 6 7 8 9 10 6 H 0.000000 7 C 3.957093 0.000000 8 H 4.092887 1.077283 0.000000 9 C 3.493035 1.389190 2.212745 0.000000 10 H 3.171673 2.212738 2.689109 1.077284 0.000000 11 H 2.468690 3.767335 4.481008 2.720286 2.632562 12 H 4.273567 2.720330 2.632578 3.767357 4.481035 13 C 3.490634 3.205644 4.061290 2.848065 3.507708 14 H 4.285016 3.326935 4.334842 2.789231 3.524906 15 H 3.845686 4.284802 5.091668 3.896983 4.447824 16 C 4.007788 2.848079 3.507697 3.205641 4.061304 17 H 4.924708 2.789224 3.524879 3.326920 4.334838 18 H 4.524789 3.897003 4.447822 4.284802 5.091688 19 O 5.233912 1.392889 2.082109 2.264800 3.241689 20 O 4.656242 2.264797 3.241696 1.392893 2.082108 21 C 5.547058 2.263017 3.209100 2.263021 3.209095 22 H 6.499696 3.065585 3.850974 3.065592 3.850965 23 H 5.835193 2.942135 3.937361 2.942137 3.937363 11 12 13 14 15 11 H 0.000000 12 H 4.889772 0.000000 13 C 2.214522 3.538831 0.000000 14 H 2.487133 4.214443 1.095523 0.000000 15 H 2.573988 4.218275 1.098879 1.748742 0.000000 16 C 3.538831 2.214523 1.558194 2.211088 2.183237 17 H 4.214431 2.487135 2.211089 2.367318 2.909503 18 H 4.218288 2.573992 2.183237 2.909487 2.284047 19 O 4.623514 3.186170 3.615828 3.421716 4.670491 20 O 3.186130 4.623542 3.081728 2.504691 4.070621 21 C 4.284986 4.285021 3.435645 2.829356 4.431543 22 H 5.194518 5.194555 4.503889 3.805432 5.471203 23 H 4.366482 4.366508 3.089949 2.346912 3.932663 16 17 18 19 20 16 C 0.000000 17 H 1.095524 0.000000 18 H 1.098879 1.748741 0.000000 19 O 3.081735 2.504682 4.070627 0.000000 20 O 3.615831 3.421708 4.670488 2.295702 0.000000 21 C 3.435649 2.829351 4.431540 1.424350 1.424349 22 H 4.503893 3.805426 5.471198 2.072035 2.072035 23 H 3.089951 2.346909 3.932652 2.073819 2.073820 21 22 23 21 C 0.000000 22 H 1.098006 0.000000 23 H 1.098650 1.799914 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110201 -0.703873 -0.725772 2 6 0 -1.194302 -1.364641 0.078572 3 6 0 -1.194263 1.364638 0.078604 4 6 0 -2.110188 0.703917 -0.725752 5 1 0 -2.650228 -1.244289 -1.500834 6 1 0 -2.650204 1.244366 -1.500799 7 6 0 0.758497 -0.694580 -0.971806 8 1 0 0.506362 -1.344528 -1.793107 9 6 0 0.758491 0.694611 -0.971777 10 1 0 0.506383 1.344580 -1.793070 11 1 0 -1.089446 2.444886 -0.011767 12 1 0 -1.089498 -2.444886 -0.011840 13 6 0 -0.790825 0.779073 1.416519 14 1 0 0.183053 1.183626 1.713283 15 1 0 -1.504774 1.141991 2.168917 16 6 0 -0.790832 -0.779121 1.416495 17 1 0 0.183050 -1.183692 1.713226 18 1 0 -1.504767 -1.142056 2.168899 19 8 0 1.815504 -1.147852 -0.186046 20 8 0 1.815508 1.147850 -0.186004 21 6 0 2.403135 -0.000013 0.418873 22 1 0 3.486724 -0.000012 0.241524 23 1 0 2.198171 -0.000034 1.498235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100648 1.0129565 0.9488530 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 650.5601925131 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: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\exo\B3LYP_TS_FROMIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000344 0.000002 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668689 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 0.000032597 -0.000052706 0.000004692 2 6 -0.000103157 0.000010120 0.000023004 3 6 -0.000104474 -0.000010339 0.000023323 4 6 0.000033530 0.000052796 0.000004993 5 1 -0.000004883 -0.000004393 0.000008090 6 1 -0.000004843 0.000004430 0.000008040 7 6 0.000053173 0.000130656 -0.000034116 8 1 -0.000023030 -0.000017791 0.000031536 9 6 0.000054971 -0.000130858 -0.000034660 10 1 -0.000023453 0.000017790 0.000031908 11 1 0.000028386 -0.000005821 -0.000014160 12 1 0.000028039 0.000005769 -0.000013981 13 6 0.000006364 0.000002284 -0.000035949 14 1 -0.000003275 -0.000010245 0.000046752 15 1 -0.000012038 0.000000356 -0.000006333 16 6 0.000006366 -0.000002233 -0.000035511 17 1 -0.000003493 0.000010261 0.000046613 18 1 -0.000012008 -0.000000318 -0.000006362 19 8 -0.000012154 -0.000069853 -0.000020520 20 8 -0.000012343 0.000069919 -0.000020365 21 6 0.000095378 0.000000069 -0.000002978 22 1 -0.000003106 0.000000069 -0.000014728 23 1 -0.000016548 0.000000040 0.000010712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130858 RMS 0.000039430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049812 RMS 0.000012887 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 --- -0.04019 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05478 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15476 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23903 0.25515 Eigenvalues --- 0.26022 0.27565 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40704 0.40976 0.43194 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56682 0.56652 -0.16932 0.16916 0.14599 D67 R13 D56 D54 D3 1 -0.14584 -0.13203 -0.11797 0.11776 -0.10467 RFO step: Lambda0=2.263849683D-07 Lambda=-9.78963930D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115340 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62015 -0.00004 0.00000 0.00019 0.00019 2.62035 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 4.37736 0.00004 0.00000 -0.00191 -0.00191 4.37545 R5 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R6 2.86321 -0.00001 0.00000 -0.00005 -0.00005 2.86316 R7 2.62016 -0.00004 0.00000 0.00016 0.00016 2.62032 R8 4.37727 0.00004 0.00000 -0.00144 -0.00144 4.37583 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R10 2.86321 -0.00001 0.00000 -0.00007 -0.00007 2.86314 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R13 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R14 2.63218 0.00002 0.00000 0.00008 0.00007 2.63225 R15 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R16 2.63219 0.00002 0.00000 0.00003 0.00003 2.63221 R17 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R18 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R19 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R20 4.43502 0.00001 0.00000 0.00850 0.00850 4.44352 R21 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R22 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R23 4.43502 0.00001 0.00000 0.00851 0.00852 4.44353 R24 2.69163 0.00003 0.00000 0.00033 0.00033 2.69196 R25 2.69163 0.00003 0.00000 0.00034 0.00034 2.69197 R26 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R27 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 A1 2.06752 0.00000 0.00000 -0.00013 -0.00013 2.06739 A2 2.09934 0.00000 0.00000 0.00005 0.00005 2.09939 A3 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A4 1.72741 0.00000 0.00000 0.00000 0.00000 1.72741 A5 2.08072 0.00000 0.00000 0.00013 0.00013 2.08085 A6 2.09902 0.00000 0.00000 -0.00036 -0.00036 2.09866 A7 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A8 1.63498 0.00000 0.00000 0.00096 0.00096 1.63594 A9 2.01639 0.00000 0.00000 0.00002 0.00002 2.01641 A10 1.72743 0.00000 0.00000 -0.00010 -0.00010 1.72733 A11 2.08071 0.00000 0.00000 0.00015 0.00015 2.08086 A12 2.09901 0.00000 0.00000 -0.00031 -0.00031 2.09870 A13 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A14 1.63500 0.00000 0.00000 0.00086 0.00086 1.63585 A15 2.01638 0.00000 0.00000 0.00004 0.00004 2.01643 A16 2.06752 0.00000 0.00000 -0.00010 -0.00010 2.06742 A17 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A18 2.09935 0.00000 0.00000 0.00003 0.00003 2.09938 A19 1.54467 -0.00002 0.00000 -0.00043 -0.00043 1.54423 A20 1.86424 0.00000 0.00000 0.00011 0.00011 1.86436 A21 1.86482 0.00000 0.00000 0.00075 0.00074 1.86557 A22 2.21848 0.00001 0.00000 -0.00006 -0.00006 2.21842 A23 1.99473 -0.00002 0.00000 -0.00023 -0.00023 1.99450 A24 1.90224 0.00002 0.00000 0.00007 0.00007 1.90231 A25 1.86426 0.00000 0.00000 0.00001 0.00001 1.86427 A26 1.54469 -0.00002 0.00000 -0.00059 -0.00059 1.54411 A27 1.86482 0.00000 0.00000 0.00072 0.00072 1.86555 A28 2.21846 0.00001 0.00000 0.00002 0.00002 2.21848 A29 1.90223 0.00002 0.00000 0.00012 0.00012 1.90235 A30 1.99473 -0.00002 0.00000 -0.00018 -0.00018 1.99455 A31 1.91048 0.00001 0.00000 0.00062 0.00063 1.91111 A32 1.87965 -0.00001 0.00000 -0.00024 -0.00024 1.87941 A33 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96752 A34 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84425 A35 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A36 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A37 2.15582 0.00001 0.00000 0.00004 0.00003 2.15586 A38 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A39 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A40 1.87966 -0.00001 0.00000 -0.00026 -0.00026 1.87940 A41 1.94904 -0.00001 0.00000 -0.00014 -0.00015 1.94889 A42 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A43 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84426 A44 2.15583 0.00001 0.00000 0.00001 0.00000 2.15583 A45 1.86545 -0.00001 0.00000 0.00001 0.00001 1.86546 A46 1.86546 -0.00001 0.00000 0.00000 0.00000 1.86546 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A49 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 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 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05725 -0.00001 0.00000 -0.00239 -0.00239 1.05486 A54 1.82368 0.00001 0.00000 -0.00015 -0.00015 1.82353 A55 1.82368 0.00001 0.00000 -0.00012 -0.00012 1.82355 D1 -1.13878 0.00000 0.00000 -0.00002 -0.00002 -1.13880 D2 -2.99687 0.00001 0.00000 0.00052 0.00052 -2.99635 D3 0.60013 0.00000 0.00000 0.00102 0.00102 0.60115 D4 1.75994 0.00000 0.00000 0.00001 0.00001 1.75995 D5 -0.09816 0.00001 0.00000 0.00056 0.00056 -0.09760 D6 -2.78434 0.00000 0.00000 0.00106 0.00106 -2.78328 D7 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D8 2.89998 0.00000 0.00000 0.00003 0.00003 2.90001 D9 -2.89997 0.00000 0.00000 -0.00010 -0.00010 -2.90007 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25648 0.00000 0.00000 0.00034 0.00034 -1.25614 D12 0.98637 0.00000 0.00000 0.00014 0.00014 0.98651 D13 3.02022 0.00002 0.00000 0.00064 0.00064 3.02086 D14 0.87083 -0.00001 0.00000 0.00034 0.00034 0.87116 D15 3.11368 0.00000 0.00000 0.00014 0.00014 3.11382 D16 -1.13565 0.00002 0.00000 0.00063 0.00063 -1.13502 D17 2.90736 -0.00001 0.00000 0.00049 0.00049 2.90786 D18 -1.13297 0.00000 0.00000 0.00030 0.00030 -1.13267 D19 0.90088 0.00002 0.00000 0.00079 0.00079 0.90167 D20 -0.56844 0.00000 0.00000 -0.00101 -0.00101 -0.56945 D21 -2.74907 0.00000 0.00000 -0.00126 -0.00126 -2.75033 D22 1.53704 0.00000 0.00000 -0.00136 -0.00136 1.53568 D23 1.22259 0.00000 0.00000 -0.00050 -0.00050 1.22210 D24 -0.95804 0.00000 0.00000 -0.00074 -0.00074 -0.95878 D25 -2.95511 0.00000 0.00000 -0.00085 -0.00085 -2.95595 D26 3.01257 -0.00001 0.00000 -0.00056 -0.00056 3.01201 D27 0.83194 -0.00001 0.00000 -0.00081 -0.00081 0.83113 D28 -1.16513 -0.00001 0.00000 -0.00091 -0.00091 -1.16604 D29 1.13878 0.00000 0.00000 0.00000 0.00000 1.13878 D30 -1.75992 0.00000 0.00000 -0.00010 -0.00010 -1.76002 D31 2.99688 -0.00001 0.00000 -0.00060 -0.00060 2.99628 D32 0.09818 -0.00001 0.00000 -0.00070 -0.00070 0.09748 D33 -0.60016 0.00000 0.00000 -0.00088 -0.00088 -0.60103 D34 2.78433 0.00000 0.00000 -0.00098 -0.00098 2.78335 D35 -0.98638 0.00000 0.00000 -0.00012 -0.00012 -0.98650 D36 1.25648 0.00000 0.00000 -0.00031 -0.00031 1.25617 D37 -3.02023 -0.00002 0.00000 -0.00061 -0.00061 -3.02084 D38 -3.11369 0.00000 0.00000 -0.00011 -0.00011 -3.11379 D39 -0.87083 0.00001 0.00000 -0.00030 -0.00030 -0.87113 D40 1.13564 -0.00002 0.00000 -0.00060 -0.00060 1.13505 D41 1.13296 0.00000 0.00000 -0.00026 -0.00026 1.13270 D42 -2.90737 0.00001 0.00000 -0.00045 -0.00045 -2.90782 D43 -0.90089 -0.00002 0.00000 -0.00075 -0.00075 -0.90164 D44 2.74911 0.00000 0.00000 0.00105 0.00105 2.75016 D45 -1.53700 0.00000 0.00000 0.00115 0.00115 -1.53585 D46 0.56848 0.00000 0.00000 0.00081 0.00081 0.56929 D47 0.95804 0.00000 0.00000 0.00070 0.00070 0.95875 D48 2.95512 0.00000 0.00000 0.00080 0.00080 2.95592 D49 -1.22259 0.00000 0.00000 0.00046 0.00046 -1.22213 D50 -0.83194 0.00001 0.00000 0.00082 0.00082 -0.83112 D51 1.16513 0.00001 0.00000 0.00092 0.00092 1.16605 D52 -3.01257 0.00001 0.00000 0.00057 0.00057 -3.01200 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.76647 0.00002 0.00000 0.00076 0.00076 -1.76570 D55 2.00885 0.00001 0.00000 0.00090 0.00090 2.00974 D56 1.76643 -0.00002 0.00000 -0.00052 -0.00052 1.76591 D57 -0.00004 0.00000 0.00000 0.00025 0.00025 0.00021 D58 -2.50792 -0.00001 0.00000 0.00038 0.00038 -2.50753 D59 -2.00883 -0.00001 0.00000 -0.00097 -0.00097 -2.00980 D60 2.50788 0.00001 0.00000 -0.00020 -0.00020 2.50768 D61 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D62 -1.90935 -0.00001 0.00000 -0.00113 -0.00113 -1.91048 D63 2.69613 0.00002 0.00000 -0.00091 -0.00091 2.69522 D64 0.09911 0.00000 0.00000 -0.00058 -0.00058 0.09853 D65 1.90935 0.00001 0.00000 0.00112 0.00112 1.91047 D66 -0.09913 0.00000 0.00000 0.00068 0.00068 -0.09845 D67 -2.69610 -0.00002 0.00000 0.00073 0.00073 -2.69537 D68 -1.77401 0.00001 0.00000 0.00322 0.00322 -1.77078 D69 2.48947 0.00001 0.00000 0.00324 0.00324 2.49272 D70 0.41734 0.00001 0.00000 0.00350 0.00350 0.42084 D71 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00009 D72 2.15943 0.00001 0.00000 0.00078 0.00079 2.16021 D73 -2.08956 0.00001 0.00000 0.00055 0.00055 -2.08901 D74 -2.15947 -0.00001 0.00000 -0.00056 -0.00056 -2.16003 D75 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00009 D76 2.03418 0.00000 0.00000 -0.00012 -0.00012 2.03406 D77 2.08951 -0.00001 0.00000 -0.00031 -0.00031 2.08920 D78 -2.03423 0.00000 0.00000 0.00036 0.00036 -2.03386 D79 -0.00002 0.00000 0.00000 0.00013 0.00013 0.00010 D80 -0.45138 -0.00001 0.00000 -0.00357 -0.00357 -0.45496 D81 1.27092 -0.00001 0.00000 -0.00406 -0.00406 1.26686 D82 1.77404 -0.00001 0.00000 -0.00339 -0.00339 1.77065 D83 -0.41731 -0.00001 0.00000 -0.00368 -0.00368 -0.42098 D84 -2.48944 -0.00001 0.00000 -0.00343 -0.00343 -2.49286 D85 0.45137 0.00001 0.00000 0.00365 0.00365 0.45502 D86 -1.27094 0.00001 0.00000 0.00418 0.00418 -1.26676 D87 -0.15870 0.00000 0.00000 0.00100 0.00100 -0.15771 D88 -2.24126 0.00000 0.00000 0.00104 0.00104 -2.24022 D89 1.92707 -0.00002 0.00000 0.00083 0.00083 1.92790 D90 0.15871 0.00000 0.00000 -0.00104 -0.00104 0.15767 D91 2.24127 0.00000 0.00000 -0.00107 -0.00107 2.24019 D92 -1.92706 0.00002 0.00000 -0.00088 -0.00088 -1.92794 D93 -1.57737 0.00001 0.00000 0.00133 0.00133 -1.57604 D94 -0.48153 0.00001 0.00000 -0.00121 -0.00121 -0.48274 D95 0.48152 -0.00001 0.00000 0.00122 0.00122 0.48274 D96 1.57737 -0.00001 0.00000 -0.00132 -0.00132 1.57605 D97 2.59367 0.00000 0.00000 0.00126 0.00126 2.59493 D98 -2.59367 0.00000 0.00000 -0.00128 -0.00128 -2.59495 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006423 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-3.762867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118375 -0.703788 -0.657169 2 6 0 -1.176044 -1.364488 0.116281 3 6 0 -1.176089 1.364563 0.116525 4 6 0 -2.118365 0.703968 -0.657058 5 1 0 -2.683919 -1.244240 -1.413783 6 1 0 -2.683904 1.244542 -1.413591 7 6 0 0.739757 -0.694579 -0.998145 8 1 0 0.459880 -1.344432 -1.810475 9 6 0 0.739847 0.694638 -0.998081 10 1 0 0.459902 1.344656 -1.810248 11 1 0 -1.073749 2.444733 0.022558 12 1 0 -1.073754 -2.444653 0.022194 13 6 0 -0.729562 0.779013 1.440647 14 1 0 0.253315 1.183391 1.706431 15 1 0 -1.419133 1.141789 2.215534 16 6 0 -0.729603 -0.779145 1.440534 17 1 0 0.253226 -1.183610 1.706349 18 1 0 -1.419273 -1.141999 2.215294 19 8 0 1.823094 -1.148046 -0.249147 20 8 0 1.823172 1.147941 -0.249006 21 6 0 2.431840 -0.000114 0.334757 22 1 0 3.508472 -0.000131 0.119192 23 1 0 2.264943 -0.000168 1.420666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386628 0.000000 3 C 2.400954 2.729051 0.000000 4 C 1.407756 2.400944 1.386615 0.000000 5 H 1.088298 2.151567 3.379533 2.165178 0.000000 6 H 2.165176 3.379525 2.151549 1.088299 2.488782 7 C 2.878413 2.315386 3.025396 3.200177 3.492340 8 H 2.896193 2.527654 3.705182 3.489077 3.170312 9 C 3.200195 3.025300 2.315590 2.878500 3.956543 10 H 3.489015 3.705036 2.527710 2.896168 4.091843 11 H 3.386216 3.811747 1.089069 2.140879 4.273668 12 H 2.140883 1.089069 3.811758 3.386209 2.468938 13 C 2.920331 2.558885 1.515109 2.516898 4.007597 14 H 3.843561 3.326159 2.145651 3.382424 4.925086 15 H 3.485329 3.278321 2.124745 2.988713 4.523800 16 C 2.516887 1.515118 2.558873 2.920304 3.490385 17 H 3.382446 2.145658 3.326209 3.843578 4.285525 18 H 2.988614 2.124740 3.278235 3.485216 3.844474 19 O 3.987358 3.029061 3.929633 4.373951 4.656049 20 O 4.373932 3.929507 3.029208 3.987397 5.233842 21 C 4.709939 3.863428 3.863562 4.709967 5.547633 22 H 5.723572 4.879157 4.879294 5.723602 6.499502 23 H 4.901627 3.924689 3.924789 4.901646 5.837212 6 7 8 9 10 6 H 0.000000 7 C 3.956544 0.000000 8 H 4.091905 1.077274 0.000000 9 C 3.492437 1.389217 2.212730 0.000000 10 H 3.170312 2.212760 2.689088 1.077269 0.000000 11 H 2.468923 3.766420 4.479933 2.719130 2.630862 12 H 4.273666 2.718947 2.630816 3.766333 4.479822 13 C 3.490393 3.205945 4.061230 2.848452 3.507577 14 H 4.285502 3.328383 4.336033 2.791053 3.526431 15 H 3.844574 4.284950 5.091241 3.897238 4.447342 16 C 4.007571 2.848390 3.507631 3.205957 4.061162 17 H 4.925107 2.791085 3.526559 3.328447 4.336046 18 H 4.523679 3.897151 4.447360 4.284952 5.091143 19 O 5.233874 1.392929 2.081985 2.264908 3.241742 20 O 4.656106 2.264924 3.241708 1.392907 2.081989 21 C 5.547677 2.263196 3.209024 2.263178 3.209048 22 H 6.499551 3.065369 3.850282 3.065337 3.850321 23 H 5.837242 2.942626 3.937711 2.942619 3.937706 11 12 13 14 15 11 H 0.000000 12 H 4.889386 0.000000 13 C 2.214512 3.538715 0.000000 14 H 2.487470 4.214317 1.095541 0.000000 15 H 2.574120 4.218128 1.098893 1.748714 0.000000 16 C 3.538711 2.214508 1.558158 2.210968 2.183132 17 H 4.214367 2.487466 2.210964 2.367001 2.909216 18 H 4.218071 2.574098 2.183133 2.909284 2.283788 19 O 4.623157 3.185364 3.617322 3.424046 4.672263 20 O 3.185524 4.623036 3.083421 2.507875 4.072657 21 C 4.285312 4.285167 3.438676 2.833398 4.435229 22 H 5.194560 5.194410 4.507133 3.810000 5.475393 23 H 4.367964 4.367852 3.094282 2.351408 3.938058 16 17 18 19 20 16 C 0.000000 17 H 1.095538 0.000000 18 H 1.098891 1.748717 0.000000 19 O 3.083403 2.507931 4.072647 0.000000 20 O 3.617300 3.424072 4.672264 2.295987 0.000000 21 C 3.438656 2.833423 4.435245 1.424522 1.424529 22 H 4.507116 3.810028 5.475416 2.072169 2.072167 23 H 3.094270 2.351415 3.938104 2.073917 2.073914 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098660 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109539 -0.703977 -0.726762 2 6 0 -1.193904 -1.364522 0.078241 3 6 0 -1.194074 1.364530 0.078089 4 6 0 -2.109594 0.703779 -0.726855 5 1 0 -2.649122 -1.244564 -1.502010 6 1 0 -2.649220 1.244218 -1.502177 7 6 0 0.758497 -0.694680 -0.970786 8 1 0 0.506309 -1.344663 -1.792031 9 6 0 0.758526 0.694537 -0.970919 10 1 0 0.506208 1.344425 -1.792192 11 1 0 -1.088659 2.444691 -0.012515 12 1 0 -1.088441 -2.444695 -0.012173 13 6 0 -0.792605 0.779191 1.416654 14 1 0 0.180694 1.183653 1.715501 15 1 0 -1.508029 1.142045 2.167700 16 6 0 -0.792575 -0.778968 1.416764 17 1 0 0.180709 -1.183348 1.715758 18 1 0 -1.508063 -1.141744 2.167785 19 8 0 1.815876 -1.147988 -0.185477 20 8 0 1.815851 1.147999 -0.185664 21 6 0 2.404457 0.000057 0.418535 22 1 0 3.487770 0.000060 0.239542 23 1 0 2.200894 0.000150 1.498171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100536 1.0126951 0.9486293 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 650.5228833010 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: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\exo\B3LYP_TS_FROMIRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 0.000190 -0.000011 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) = -500.488668969 A.U. after 8 cycles NFock= 8 Conv=0.76D-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 0.000000820 0.000011170 -0.000003111 2 6 0.000009333 0.000009883 -0.000001331 3 6 0.000015702 -0.000008236 -0.000003019 4 6 -0.000004453 -0.000012002 -0.000004352 5 1 0.000000217 0.000000792 -0.000001097 6 1 -0.000000011 -0.000000945 -0.000000858 7 6 0.000001785 -0.000030227 0.000013328 8 1 0.000001595 -0.000001942 -0.000000697 9 6 -0.000007557 0.000030844 0.000016387 10 1 0.000003861 0.000001959 -0.000002724 11 1 -0.000003472 0.000000540 -0.000003335 12 1 -0.000001724 -0.000000165 -0.000004409 13 6 -0.000006946 0.000005683 0.000013012 14 1 0.000008768 0.000005167 -0.000009441 15 1 0.000003515 -0.000001384 0.000001079 16 6 -0.000006806 -0.000006192 0.000010920 17 1 0.000009680 -0.000005300 -0.000008835 18 1 0.000003416 0.000001266 0.000001287 19 8 0.000013282 0.000051934 0.000017494 20 8 0.000015329 -0.000052182 0.000016873 21 6 -0.000045013 -0.000000346 -0.000039651 22 1 -0.000001112 -0.000000340 -0.000003360 23 1 -0.000010209 0.000000022 -0.000004160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052182 RMS 0.000014403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044177 RMS 0.000006102 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 --- -0.03934 0.00052 0.00117 0.00208 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01796 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02900 0.03107 0.03312 0.03318 0.03725 Eigenvalues --- 0.04110 0.04284 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15477 0.16198 Eigenvalues --- 0.16906 0.18889 0.23002 0.23904 0.25516 Eigenvalues --- 0.26021 0.27562 0.28224 0.29802 0.30385 Eigenvalues --- 0.30980 0.32065 0.33286 0.33980 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40704 0.40974 0.43196 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56544 0.56469 -0.17176 0.17147 0.14855 D67 R13 D56 D54 D3 1 -0.14827 -0.13157 -0.11573 0.11539 -0.10598 RFO step: Lambda0=1.139445731D-08 Lambda=-6.49069267D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023810 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62035 0.00000 0.00000 -0.00008 -0.00008 2.62027 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37545 -0.00001 0.00000 0.00089 0.00089 4.37634 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 -0.00001 -0.00001 2.86314 R7 2.62032 0.00001 0.00000 0.00000 0.00000 2.62032 R8 4.37583 -0.00001 0.00000 -0.00038 -0.00038 4.37545 R9 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R10 2.86314 0.00000 0.00000 0.00004 0.00004 2.86318 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05658 R12 2.03575 0.00000 0.00000 -0.00002 -0.00002 2.03574 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R14 2.63225 -0.00002 0.00000 -0.00011 -0.00011 2.63215 R15 2.03574 0.00000 0.00000 0.00001 0.00001 2.03576 R16 2.63221 -0.00002 0.00000 0.00003 0.00003 2.63224 R17 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R18 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R19 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R20 4.44352 0.00000 0.00000 -0.00189 -0.00189 4.44163 R21 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44353 -0.00001 0.00000 -0.00196 -0.00196 4.44157 R24 2.69196 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R25 2.69197 -0.00004 0.00000 -0.00021 -0.00021 2.69176 R26 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R27 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 A1 2.06739 0.00000 0.00000 0.00006 0.00006 2.06744 A2 2.09939 0.00000 0.00000 -0.00002 -0.00002 2.09937 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72741 0.00000 0.00000 -0.00015 -0.00015 1.72726 A5 2.08085 0.00000 0.00000 -0.00002 -0.00002 2.08083 A6 2.09866 0.00000 0.00000 0.00016 0.00016 2.09882 A7 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A8 1.63594 0.00000 0.00000 -0.00027 -0.00027 1.63567 A9 2.01641 0.00000 0.00000 0.00004 0.00004 2.01645 A10 1.72733 0.00000 0.00000 0.00011 0.00011 1.72744 A11 2.08086 0.00000 0.00000 -0.00006 -0.00006 2.08080 A12 2.09870 0.00000 0.00000 0.00002 0.00002 2.09872 A13 1.73926 0.00000 0.00000 0.00001 0.00001 1.73926 A14 1.63585 0.00000 0.00000 0.00002 0.00002 1.63587 A15 2.01643 0.00000 0.00000 -0.00002 -0.00002 2.01641 A16 2.06742 0.00000 0.00000 -0.00004 -0.00004 2.06738 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A18 2.09938 0.00000 0.00000 0.00002 0.00002 2.09940 A19 1.54423 0.00000 0.00000 -0.00022 -0.00022 1.54401 A20 1.86436 0.00000 0.00000 -0.00016 -0.00016 1.86420 A21 1.86557 0.00001 0.00000 -0.00005 -0.00005 1.86552 A22 2.21842 0.00000 0.00000 0.00019 0.00019 2.21860 A23 1.99450 0.00000 0.00000 0.00007 0.00007 1.99457 A24 1.90231 -0.00001 0.00000 0.00002 0.00002 1.90233 A25 1.86427 0.00000 0.00000 0.00012 0.00012 1.86439 A26 1.54411 0.00000 0.00000 0.00020 0.00020 1.54430 A27 1.86555 0.00001 0.00000 0.00002 0.00002 1.86557 A28 2.21848 0.00000 0.00000 -0.00003 -0.00003 2.21845 A29 1.90235 -0.00001 0.00000 -0.00012 -0.00012 1.90223 A30 1.99455 0.00000 0.00000 -0.00007 -0.00007 1.99448 A31 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A32 1.87941 0.00000 0.00000 0.00003 0.00003 1.87944 A33 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84425 0.00000 0.00000 0.00004 0.00004 1.84428 A35 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A36 1.90727 0.00000 0.00000 0.00001 0.00001 1.90729 A37 2.15586 -0.00001 0.00000 -0.00014 -0.00014 2.15571 A38 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A39 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A40 1.87940 0.00000 0.00000 0.00009 0.00009 1.87948 A41 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A42 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84426 0.00000 0.00000 0.00000 0.00000 1.84426 A44 2.15583 -0.00001 0.00000 -0.00005 -0.00005 2.15578 A45 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A46 1.86546 0.00001 0.00000 0.00001 0.00001 1.86547 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A48 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91614 A49 1.91791 0.00000 0.00000 -0.00003 -0.00003 1.91787 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 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A53 1.05486 0.00001 0.00000 0.00054 0.00054 1.05540 A54 1.82353 0.00000 0.00000 0.00031 0.00031 1.82385 A55 1.82355 0.00000 0.00000 0.00024 0.00024 1.82379 D1 -1.13880 0.00000 0.00000 0.00000 0.00000 -1.13880 D2 -2.99635 0.00000 0.00000 0.00010 0.00010 -2.99625 D3 0.60115 0.00000 0.00000 -0.00037 -0.00037 0.60079 D4 1.75995 0.00000 0.00000 0.00010 0.00011 1.76005 D5 -0.09760 0.00000 0.00000 0.00021 0.00021 -0.09739 D6 -2.78328 0.00000 0.00000 -0.00026 -0.00026 -2.78355 D7 -0.00005 0.00000 0.00000 0.00017 0.00017 0.00012 D8 2.90001 0.00000 0.00000 0.00010 0.00010 2.90011 D9 -2.90007 0.00000 0.00000 0.00007 0.00007 -2.90000 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25614 0.00000 0.00000 -0.00011 -0.00011 -1.25625 D12 0.98651 0.00000 0.00000 -0.00002 -0.00002 0.98649 D13 3.02086 -0.00001 0.00000 -0.00011 -0.00011 3.02075 D14 0.87116 0.00000 0.00000 -0.00017 -0.00017 0.87099 D15 3.11382 0.00000 0.00000 -0.00009 -0.00009 3.11373 D16 -1.13502 -0.00001 0.00000 -0.00017 -0.00017 -1.13519 D17 2.90786 0.00000 0.00000 -0.00019 -0.00019 2.90767 D18 -1.13267 0.00000 0.00000 -0.00010 -0.00010 -1.13278 D19 0.90167 -0.00001 0.00000 -0.00019 -0.00019 0.90149 D20 -0.56945 0.00000 0.00000 0.00044 0.00044 -0.56901 D21 -2.75033 0.00000 0.00000 0.00050 0.00050 -2.74983 D22 1.53568 0.00000 0.00000 0.00050 0.00050 1.53618 D23 1.22210 0.00000 0.00000 0.00014 0.00014 1.22223 D24 -0.95878 0.00000 0.00000 0.00019 0.00019 -0.95859 D25 -2.95595 0.00000 0.00000 0.00019 0.00019 -2.95576 D26 3.01201 0.00000 0.00000 0.00001 0.00001 3.01202 D27 0.83113 0.00000 0.00000 0.00006 0.00006 0.83119 D28 -1.16604 0.00000 0.00000 0.00006 0.00006 -1.16598 D29 1.13878 0.00000 0.00000 0.00006 0.00006 1.13884 D30 -1.76002 0.00000 0.00000 0.00013 0.00013 -1.75989 D31 2.99628 0.00000 0.00000 0.00012 0.00012 2.99640 D32 0.09748 0.00000 0.00000 0.00019 0.00019 0.09767 D33 -0.60103 0.00000 0.00000 -0.00003 -0.00003 -0.60106 D34 2.78335 0.00000 0.00000 0.00004 0.00004 2.78339 D35 -0.98650 0.00000 0.00000 -0.00003 -0.00003 -0.98653 D36 1.25617 0.00000 0.00000 0.00003 0.00003 1.25620 D37 -3.02084 0.00001 0.00000 0.00003 0.00003 -3.02081 D38 -3.11379 0.00000 0.00000 0.00000 0.00000 -3.11380 D39 -0.87113 0.00000 0.00000 0.00007 0.00007 -0.87107 D40 1.13505 0.00001 0.00000 0.00006 0.00006 1.13511 D41 1.13270 0.00000 0.00000 0.00001 0.00001 1.13271 D42 -2.90782 0.00000 0.00000 0.00008 0.00008 -2.90774 D43 -0.90164 0.00001 0.00000 0.00008 0.00008 -0.90156 D44 2.75016 0.00000 0.00000 0.00007 0.00007 2.75023 D45 -1.53585 0.00000 0.00000 0.00008 0.00008 -1.53577 D46 0.56929 0.00000 0.00000 0.00012 0.00012 0.56941 D47 0.95875 0.00000 0.00000 -0.00007 -0.00007 0.95867 D48 2.95592 0.00000 0.00000 -0.00006 -0.00006 2.95586 D49 -1.22213 0.00000 0.00000 -0.00002 -0.00002 -1.22215 D50 -0.83112 0.00000 0.00000 -0.00008 -0.00008 -0.83121 D51 1.16605 0.00000 0.00000 -0.00007 -0.00007 1.16597 D52 -3.01200 0.00000 0.00000 -0.00003 -0.00003 -3.01203 D53 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D54 -1.76570 0.00000 0.00000 -0.00034 -0.00034 -1.76605 D55 2.00974 0.00001 0.00000 0.00004 0.00004 2.00979 D56 1.76591 0.00000 0.00000 -0.00033 -0.00033 1.76558 D57 0.00021 0.00000 0.00000 -0.00068 -0.00068 -0.00048 D58 -2.50753 0.00000 0.00000 -0.00030 -0.00030 -2.50783 D59 -2.00980 -0.00001 0.00000 0.00014 0.00014 -2.00966 D60 2.50768 0.00000 0.00000 -0.00021 -0.00021 2.50747 D61 -0.00005 0.00000 0.00000 0.00017 0.00017 0.00012 D62 -1.91048 0.00000 0.00000 0.00035 0.00035 -1.91013 D63 2.69522 0.00000 0.00000 0.00061 0.00061 2.69582 D64 0.09853 0.00000 0.00000 0.00015 0.00015 0.09869 D65 1.91047 0.00000 0.00000 -0.00033 -0.00033 1.91014 D66 -0.09845 0.00000 0.00000 -0.00043 -0.00043 -0.09888 D67 -2.69537 0.00001 0.00000 -0.00012 -0.00012 -2.69548 D68 -1.77078 0.00000 0.00000 -0.00027 -0.00027 -1.77105 D69 2.49272 0.00000 0.00000 -0.00028 -0.00028 2.49244 D70 0.42084 0.00000 0.00000 -0.00033 -0.00033 0.42052 D71 0.00009 0.00000 0.00000 -0.00031 -0.00031 -0.00022 D72 2.16021 -0.00001 0.00000 -0.00043 -0.00043 2.15978 D73 -2.08901 0.00000 0.00000 -0.00041 -0.00041 -2.08941 D74 -2.16003 0.00001 0.00000 -0.00019 -0.00019 -2.16022 D75 0.00009 0.00000 0.00000 -0.00032 -0.00032 -0.00022 D76 2.03406 0.00000 0.00000 -0.00029 -0.00029 2.03377 D77 2.08920 0.00000 0.00000 -0.00026 -0.00026 2.08895 D78 -2.03386 0.00000 0.00000 -0.00038 -0.00038 -2.03424 D79 0.00010 0.00000 0.00000 -0.00036 -0.00036 -0.00025 D80 -0.45496 0.00000 0.00000 0.00044 0.00044 -0.45452 D81 1.26686 0.00000 0.00000 0.00065 0.00065 1.26751 D82 1.77065 0.00000 0.00000 0.00073 0.00073 1.77137 D83 -0.42098 0.00000 0.00000 0.00080 0.00080 -0.42018 D84 -2.49286 0.00000 0.00000 0.00078 0.00078 -2.49209 D85 0.45502 0.00000 0.00000 -0.00065 -0.00065 0.45437 D86 -1.26676 0.00000 0.00000 -0.00098 -0.00098 -1.26774 D87 -0.15771 0.00000 0.00000 -0.00042 -0.00042 -0.15812 D88 -2.24022 0.00000 0.00000 -0.00044 -0.00044 -2.24066 D89 1.92790 0.00000 0.00000 -0.00042 -0.00042 1.92749 D90 0.15767 0.00000 0.00000 0.00052 0.00052 0.15820 D91 2.24019 0.00000 0.00000 0.00053 0.00053 2.24072 D92 -1.92794 0.00000 0.00000 0.00055 0.00055 -1.92739 D93 -1.57604 -0.00001 0.00000 -0.00034 -0.00034 -1.57638 D94 -0.48274 0.00000 0.00000 0.00032 0.00032 -0.48242 D95 0.48274 0.00000 0.00000 -0.00033 -0.00033 0.48241 D96 1.57605 0.00001 0.00000 0.00032 0.00032 1.57637 D97 2.59493 0.00000 0.00000 -0.00030 -0.00030 2.59463 D98 -2.59495 0.00000 0.00000 0.00036 0.00036 -2.59459 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001655 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.675609D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3154 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,23) 2.3514 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,23) 2.3514 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(21,22) 1.098 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4526 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2864 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7793 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9731 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.224 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2443 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6522 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7324 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5317 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9687 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2248 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2467 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.652 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7275 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5327 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4542 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7791 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2857 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.478 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8197 -DE/DX = 0.0 ! ! A21 A(2,7,19) 106.8891 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1059 -DE/DX = 0.0 ! ! A23 A(8,7,19) 114.2767 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9943 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8148 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4707 -DE/DX = 0.0 ! ! A27 A(3,9,20) 106.8879 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1096 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9966 -DE/DX = 0.0 ! ! A30 A(10,9,20) 114.279 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4983 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6824 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7308 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6675 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6635 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2787 -DE/DX = 0.0 ! ! A37 A(13,14,23) 123.5214 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7311 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4984 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6815 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6633 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2788 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.668 -DE/DX = 0.0 ! ! A44 A(16,17,23) 123.52 -DE/DX = 0.0 ! ! A45 A(7,19,21) 106.8832 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8828 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3902 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.7874 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.888 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.7869 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8872 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0597 -DE/DX = 0.0 ! ! A53 A(14,23,17) 60.4391 -DE/DX = 0.0 ! ! A54 A(14,23,21) 104.4806 -DE/DX = 0.0 ! ! A55 A(17,23,21) 104.4818 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2485 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6781 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4436 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8377 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5919 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4703 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1586 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1616 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9717 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5231 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0825 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9141 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4088 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0317 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.6079 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.8973 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 51.6621 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6273 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5822 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.9881 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0209 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.934 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3637 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5754 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6205 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8092 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2474 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8418 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6743 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5851 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4367 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4741 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5221 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.973 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.0813 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4073 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9122 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.0335 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.8989 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.606 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -51.6603 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5726 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9979 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6177 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9321 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3616 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0228 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6199 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.8096 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5747 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0003 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1674 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 115.1498 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.179 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0119 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -143.6709 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -115.1531 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 143.6798 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.003 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -109.4624 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 154.4247 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 5.6456 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 109.4621 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -5.6408 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -154.4332 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -101.4584 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 142.8221 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 24.1124 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) 0.0052 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.771 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.6914 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7605 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) 0.0053 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.543 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7025 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5317 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) 0.006 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -26.0672 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 72.5859 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 101.4506 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -24.1205 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -142.8306 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 26.0708 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -72.5802 -DE/DX = 0.0 ! ! D87 D(7,19,21,20) -9.0358 -DE/DX = 0.0 ! ! D88 D(7,19,21,22) -128.3551 -DE/DX = 0.0 ! ! D89 D(7,19,21,23) 110.4607 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.034 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) 128.3536 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) -110.463 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) -90.3007 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) -27.659 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) 27.6591 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) 90.3008 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.6786 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.6797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118375 -0.703788 -0.657169 2 6 0 -1.176044 -1.364488 0.116281 3 6 0 -1.176089 1.364563 0.116525 4 6 0 -2.118365 0.703968 -0.657058 5 1 0 -2.683919 -1.244240 -1.413783 6 1 0 -2.683904 1.244542 -1.413591 7 6 0 0.739757 -0.694579 -0.998145 8 1 0 0.459880 -1.344432 -1.810475 9 6 0 0.739847 0.694638 -0.998081 10 1 0 0.459902 1.344656 -1.810248 11 1 0 -1.073749 2.444733 0.022558 12 1 0 -1.073754 -2.444653 0.022194 13 6 0 -0.729562 0.779013 1.440647 14 1 0 0.253315 1.183391 1.706431 15 1 0 -1.419133 1.141789 2.215534 16 6 0 -0.729603 -0.779145 1.440534 17 1 0 0.253226 -1.183610 1.706349 18 1 0 -1.419273 -1.141999 2.215294 19 8 0 1.823094 -1.148046 -0.249147 20 8 0 1.823172 1.147941 -0.249006 21 6 0 2.431840 -0.000114 0.334757 22 1 0 3.508472 -0.000131 0.119192 23 1 0 2.264943 -0.000168 1.420666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386628 0.000000 3 C 2.400954 2.729051 0.000000 4 C 1.407756 2.400944 1.386615 0.000000 5 H 1.088298 2.151567 3.379533 2.165178 0.000000 6 H 2.165176 3.379525 2.151549 1.088299 2.488782 7 C 2.878413 2.315386 3.025396 3.200177 3.492340 8 H 2.896193 2.527654 3.705182 3.489077 3.170312 9 C 3.200195 3.025300 2.315590 2.878500 3.956543 10 H 3.489015 3.705036 2.527710 2.896168 4.091843 11 H 3.386216 3.811747 1.089069 2.140879 4.273668 12 H 2.140883 1.089069 3.811758 3.386209 2.468938 13 C 2.920331 2.558885 1.515109 2.516898 4.007597 14 H 3.843561 3.326159 2.145651 3.382424 4.925086 15 H 3.485329 3.278321 2.124745 2.988713 4.523800 16 C 2.516887 1.515118 2.558873 2.920304 3.490385 17 H 3.382446 2.145658 3.326209 3.843578 4.285525 18 H 2.988614 2.124740 3.278235 3.485216 3.844474 19 O 3.987358 3.029061 3.929633 4.373951 4.656049 20 O 4.373932 3.929507 3.029208 3.987397 5.233842 21 C 4.709939 3.863428 3.863562 4.709967 5.547633 22 H 5.723572 4.879157 4.879294 5.723602 6.499502 23 H 4.901627 3.924689 3.924789 4.901646 5.837212 6 7 8 9 10 6 H 0.000000 7 C 3.956544 0.000000 8 H 4.091905 1.077274 0.000000 9 C 3.492437 1.389217 2.212730 0.000000 10 H 3.170312 2.212760 2.689088 1.077269 0.000000 11 H 2.468923 3.766420 4.479933 2.719130 2.630862 12 H 4.273666 2.718947 2.630816 3.766333 4.479822 13 C 3.490393 3.205945 4.061230 2.848452 3.507577 14 H 4.285502 3.328383 4.336033 2.791053 3.526431 15 H 3.844574 4.284950 5.091241 3.897238 4.447342 16 C 4.007571 2.848390 3.507631 3.205957 4.061162 17 H 4.925107 2.791085 3.526559 3.328447 4.336046 18 H 4.523679 3.897151 4.447360 4.284952 5.091143 19 O 5.233874 1.392929 2.081985 2.264908 3.241742 20 O 4.656106 2.264924 3.241708 1.392907 2.081989 21 C 5.547677 2.263196 3.209024 2.263178 3.209048 22 H 6.499551 3.065369 3.850282 3.065337 3.850321 23 H 5.837242 2.942626 3.937711 2.942619 3.937706 11 12 13 14 15 11 H 0.000000 12 H 4.889386 0.000000 13 C 2.214512 3.538715 0.000000 14 H 2.487470 4.214317 1.095541 0.000000 15 H 2.574120 4.218128 1.098893 1.748714 0.000000 16 C 3.538711 2.214508 1.558158 2.210968 2.183132 17 H 4.214367 2.487466 2.210964 2.367001 2.909216 18 H 4.218071 2.574098 2.183133 2.909284 2.283788 19 O 4.623157 3.185364 3.617322 3.424046 4.672263 20 O 3.185524 4.623036 3.083421 2.507875 4.072657 21 C 4.285312 4.285167 3.438676 2.833398 4.435229 22 H 5.194560 5.194410 4.507133 3.810000 5.475393 23 H 4.367964 4.367852 3.094282 2.351408 3.938058 16 17 18 19 20 16 C 0.000000 17 H 1.095538 0.000000 18 H 1.098891 1.748717 0.000000 19 O 3.083403 2.507931 4.072647 0.000000 20 O 3.617300 3.424072 4.672264 2.295987 0.000000 21 C 3.438656 2.833423 4.435245 1.424522 1.424529 22 H 4.507116 3.810028 5.475416 2.072169 2.072167 23 H 3.094270 2.351415 3.938104 2.073917 2.073914 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098660 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109539 -0.703977 -0.726762 2 6 0 -1.193904 -1.364522 0.078241 3 6 0 -1.194074 1.364530 0.078089 4 6 0 -2.109594 0.703779 -0.726855 5 1 0 -2.649122 -1.244564 -1.502010 6 1 0 -2.649220 1.244218 -1.502177 7 6 0 0.758497 -0.694680 -0.970786 8 1 0 0.506309 -1.344663 -1.792031 9 6 0 0.758526 0.694537 -0.970919 10 1 0 0.506208 1.344425 -1.792192 11 1 0 -1.088659 2.444691 -0.012515 12 1 0 -1.088441 -2.444695 -0.012173 13 6 0 -0.792605 0.779191 1.416654 14 1 0 0.180694 1.183653 1.715501 15 1 0 -1.508029 1.142045 2.167700 16 6 0 -0.792575 -0.778968 1.416764 17 1 0 0.180709 -1.183348 1.715758 18 1 0 -1.508063 -1.141744 2.167785 19 8 0 1.815876 -1.147988 -0.185477 20 8 0 1.815851 1.147999 -0.185664 21 6 0 2.404457 0.000057 0.418535 22 1 0 3.487770 0.000060 0.239542 23 1 0 2.200894 0.000150 1.498171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100536 1.0126951 0.9486293 ********************************************************************** 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 -0.44356 -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 0.43215 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 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00005 0.00010 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00064 -0.00098 0.00019 0.00041 -0.00110 7 3PX 0.00027 -0.00038 0.00024 -0.00002 -0.00054 8 3PY 0.00027 -0.00004 0.00025 -0.00017 -0.00035 9 3PZ 0.00020 -0.00020 0.00019 -0.00007 -0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 13 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 0.00001 15 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 17 2S 0.00007 -0.00013 0.00012 -0.00041 -0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00065 0.00095 -0.00079 0.00148 0.00369 22 3PX -0.00008 -0.00010 -0.00019 0.00090 0.00076 23 3PY -0.00032 0.00037 -0.00067 0.00036 0.00137 24 3PZ -0.00014 -0.00019 -0.00037 0.00000 -0.00002 25 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 26 4YY 0.00001 -0.00002 0.00004 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0.00004 47 2S 0.00011 0.00000 -0.00007 -0.00010 0.00006 48 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 49 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 51 3S -0.00116 0.00013 0.00019 0.00040 0.00110 52 3PX -0.00046 0.00007 0.00024 -0.00002 0.00054 53 3PY 0.00015 -0.00022 -0.00025 0.00017 -0.00035 54 3PZ -0.00027 0.00009 0.00019 -0.00007 0.00056 55 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 56 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 57 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 58 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 59 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 60 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 62 2S 0.00009 -0.00004 0.00012 -0.00020 -0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 64 2S -0.00008 0.00006 0.00012 -0.00020 0.00028 65 7 C 1S -0.00001 0.00001 -0.00012 0.70127 0.70313 66 2S -0.00001 0.00031 -0.00038 0.03456 0.03564 67 2PX -0.00010 0.00024 0.00006 0.00041 0.00036 68 2PY 0.00001 -0.00015 -0.00014 -0.00024 0.00010 69 2PZ -0.00008 0.00019 0.00002 0.00060 0.00067 70 3S 0.00079 -0.00212 0.00089 -0.00714 -0.01900 71 3PX 0.00062 -0.00091 0.00066 0.00005 -0.00024 72 3PY -0.00010 0.00064 0.00057 0.00048 -0.00480 73 3PZ 0.00062 -0.00075 0.00080 -0.00080 -0.00264 74 4XX -0.00006 0.00011 0.00007 -0.00638 -0.00612 75 4YY -0.00013 0.00007 -0.00003 -0.00644 -0.00590 76 4ZZ -0.00005 0.00004 -0.00003 -0.00634 -0.00605 77 4XY 0.00000 -0.00008 0.00004 -0.00009 0.00002 78 4XZ -0.00003 0.00006 0.00018 0.00019 0.00019 79 4YZ -0.00001 -0.00007 0.00000 0.00007 0.00001 80 8 H 1S 0.00003 0.00012 0.00006 -0.00026 -0.00012 81 2S 0.00010 0.00006 0.00039 0.00139 0.00070 82 9 C 1S 0.00001 0.00000 -0.00012 0.70279 -0.70161 83 2S 0.00028 0.00013 -0.00038 0.03464 -0.03557 84 2PX 0.00026 0.00002 0.00006 0.00041 -0.00036 85 2PY 0.00014 0.00006 0.00014 0.00024 0.00010 86 2PZ 0.00021 0.00002 0.00002 0.00060 -0.00067 87 3S -0.00224 -0.00025 0.00089 -0.00718 0.01898 88 3PX -0.00110 0.00014 0.00066 0.00005 0.00024 89 3PY -0.00061 -0.00020 -0.00057 -0.00047 -0.00480 90 3PZ -0.00094 0.00021 0.00080 -0.00080 0.00264 91 4XX 0.00012 -0.00001 0.00007 -0.00640 0.00611 92 4YY 0.00012 -0.00008 -0.00003 -0.00645 0.00589 93 4ZZ 0.00006 -0.00002 -0.00003 -0.00635 0.00604 94 4XY 0.00007 0.00004 -0.00004 0.00009 0.00002 95 4XZ 0.00007 0.00000 0.00018 0.00019 -0.00019 96 4YZ 0.00006 0.00004 0.00000 -0.00007 0.00001 97 10 H 1S 0.00009 0.00008 0.00006 -0.00026 0.00012 98 2S 0.00001 0.00012 0.00039 0.00140 -0.00070 99 11 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 100 2S 0.00010 -0.00003 -0.00025 -0.00007 -0.00001 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 102 2S -0.00007 0.00007 -0.00025 -0.00007 0.00001 103 13 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 104 2S 0.00000 -0.00006 -0.00005 -0.00012 0.00029 105 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 106 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 107 2PZ -0.00003 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0.00028 127 3S 0.00049 0.00009 0.00051 -0.00023 0.00028 128 3PX 0.00003 0.00012 0.00002 0.00054 0.00141 129 3PY 0.00011 -0.00016 -0.00001 0.00019 0.00084 130 3PZ -0.00034 0.00031 -0.00041 -0.00027 -0.00056 131 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 132 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 133 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 134 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 135 4XZ 0.00002 -0.00002 0.00003 0.00001 0.00003 136 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 137 17 H 1S -0.00006 0.00008 -0.00007 -0.00004 -0.00018 138 2S 0.00009 -0.00044 0.00010 -0.00027 -0.00023 139 18 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 140 2S 0.00009 -0.00009 0.00012 0.00049 0.00083 141 19 O 1S -0.23045 0.96558 -0.00007 -0.00003 -0.00014 142 2S -0.00591 0.02505 0.00001 0.00009 -0.00035 143 2PX 0.00006 -0.00025 -0.00009 0.00008 0.00006 144 2PY -0.00023 0.00085 0.00000 0.00004 -0.00003 145 2PZ 0.00004 -0.00009 -0.00006 0.00006 0.00002 146 3S -0.00325 0.01279 0.00114 0.00000 0.00352 147 3PX 0.00019 -0.00032 0.00053 -0.00028 -0.00045 148 3PY 0.00000 0.00039 -0.00039 -0.00072 0.00031 149 3PZ 0.00004 -0.00015 0.00039 -0.00014 0.00008 150 4XX 0.00193 -0.00799 -0.00010 -0.00015 -0.00038 151 4YY 0.00189 -0.00808 -0.00050 -0.00004 -0.00038 152 4ZZ 0.00193 -0.00800 -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 O 1S 0.96558 0.23046 -0.00007 -0.00003 0.00014 157 2S 0.02501 0.00604 0.00001 0.00009 0.00035 158 2PX -0.00025 -0.00006 -0.00009 0.00008 -0.00006 159 2PY -0.00086 -0.00018 0.00000 -0.00004 -0.00003 160 2PZ -0.00010 0.00000 -0.00006 0.00006 -0.00002 161 3S 0.01288 0.00288 0.00114 0.00001 -0.00351 162 3PX -0.00037 0.00002 0.00053 -0.00028 0.00045 163 3PY -0.00035 -0.00018 0.00039 0.00072 0.00031 164 3PZ -0.00015 -0.00003 0.00039 -0.00014 -0.00008 165 4XX -0.00800 -0.00189 -0.00010 -0.00015 0.00038 166 4YY 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-0.008905 0.001100 10 H -0.042182 -0.000192 0.381023 0.540715 -0.000380 -0.000034 11 H 0.001099 -0.000034 -0.008905 -0.000380 0.613630 -0.000004 12 H -0.008909 -0.000380 0.001100 -0.000034 -0.000004 0.613631 13 C -0.014417 0.000286 -0.004119 0.000461 -0.051198 0.005215 14 H 0.000554 -0.000050 -0.010503 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004127 0.000462 -0.014421 0.000286 0.005215 -0.051197 17 H -0.010499 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O 0.230623 -0.036734 -0.039161 0.002500 -0.000011 0.000524 20 O -0.039162 0.002500 0.230635 -0.036733 0.000524 -0.000011 21 C -0.058171 0.005648 -0.058170 0.005649 -0.000038 -0.000038 22 H 0.003981 0.000082 0.003980 0.000082 0.000000 0.000000 23 H 0.004884 -0.000394 0.004885 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031229 0.001073 0.001688 -0.023523 0.003494 -0.005867 2 C -0.033026 0.001388 0.002385 0.374480 -0.033808 -0.039440 3 C 0.374486 -0.033808 -0.039440 -0.033027 0.001389 0.002383 4 C -0.023525 0.003494 -0.005866 -0.031230 0.001073 0.001689 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014417 0.000554 0.000341 -0.004127 -0.010499 0.002065 8 H 0.000286 -0.000050 0.000003 0.000462 0.000522 -0.000059 9 C -0.004119 -0.010503 0.002064 -0.014421 0.000554 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051198 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051197 -0.000666 -0.000656 13 C 5.060546 0.352749 0.375828 0.333676 -0.027674 -0.034062 14 H 0.352749 0.605945 -0.042574 -0.027673 -0.012410 0.004406 15 H 0.375828 -0.042574 0.602108 -0.034064 0.004405 -0.012450 16 C 0.333676 -0.027673 -0.034064 5.060551 0.352752 0.375826 17 H -0.027674 -0.012410 0.004405 0.352752 0.605941 -0.042572 18 H -0.034062 0.004406 -0.012450 0.375826 -0.042572 0.602105 19 O 0.000320 0.000123 -0.000028 -0.004492 0.013070 0.000029 20 O -0.004493 0.013072 0.000029 0.000321 0.000123 -0.000028 21 C -0.000445 -0.000290 -0.000014 -0.000444 -0.000290 -0.000014 22 H 0.000065 0.000258 -0.000002 0.000065 0.000258 -0.000002 23 H 0.000522 -0.001799 0.000088 0.000522 -0.001798 0.000088 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 0.000006 -0.000061 2 C -0.010801 -0.000388 0.000261 -0.000074 0.000713 3 C -0.000388 -0.010799 0.000261 -0.000074 0.000713 4 C 0.000474 0.000580 -0.000126 0.000006 -0.000061 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230623 -0.039162 -0.058171 0.003981 0.004884 8 H -0.036734 0.002500 0.005648 0.000082 -0.000394 9 C -0.039161 0.230635 -0.058170 0.003980 0.004885 10 H 0.002500 -0.036733 0.005649 0.000082 -0.000394 11 H -0.000011 0.000524 -0.000038 0.000000 0.000009 12 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 13 C 0.000320 -0.004493 -0.000445 0.000065 0.000522 14 H 0.000123 0.013072 -0.000290 0.000258 -0.001799 15 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 16 C -0.004492 0.000321 -0.000444 0.000065 0.000522 17 H 0.013070 0.000123 -0.000290 0.000258 -0.001798 18 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 19 O 8.190606 -0.042474 0.255639 -0.035479 -0.050904 20 O -0.042474 8.190587 0.255629 -0.035478 -0.050903 21 C 0.255639 0.255629 4.669088 0.366200 0.360629 22 H -0.035479 -0.035478 0.366200 0.618340 -0.072749 23 H -0.050904 -0.050903 0.360629 -0.072749 0.665397 Mulliken charges: 1 1 C -0.110662 2 C -0.149478 3 C -0.149477 4 C -0.110661 5 H 0.115826 6 H 0.115827 7 C 0.074790 8 H 0.168160 9 C 0.074804 10 H 0.168165 11 H 0.122805 12 H 0.122808 13 C -0.285509 14 H 0.146525 15 H 0.146376 16 C -0.285499 17 H 0.146523 18 H 0.146377 19 O -0.474004 20 O -0.473992 21 C 0.199161 22 H 0.150533 23 H 0.140603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005164 2 C -0.026671 3 C -0.026671 4 C 0.005166 7 C 0.242950 9 C 0.242969 13 C 0.007392 16 C 0.007401 19 O -0.474004 20 O -0.473992 21 C 0.490298 Electronic spatial extent (au): = 1462.9360 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= 0.0003 XZ= 2.5914 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0003 XZ= 2.5914 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3441 YYY= -0.0008 ZZZ= -4.5867 XYY= -4.5873 XXY= 0.0013 XXZ= 2.3255 XZZ= 4.2953 YZZ= 0.0005 YYZ= -4.6289 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3990 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= 0.0031 XXXZ= 25.2344 YYYX= -0.0002 YYYZ= 0.0003 ZZZX= -1.4107 ZZZY= -0.0019 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0019 YYXZ= 2.4751 ZZXY= -0.0005 N-N= 6.505228833010D+02 E-N=-2.466014331641D+03 KE= 4.958562945525D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176838 29.026235 2 O -19.176829 29.026274 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.889981 7 O -10.186413 15.884536 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 -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756405 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532358 1.336067 23 O -0.511507 1.178770 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142244 28 O -0.441062 1.574467 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719079 32 O -0.384144 1.292314 33 O -0.373263 1.574629 34 O -0.355250 2.367354 35 O -0.348812 1.413687 36 O -0.328576 1.796842 37 O -0.319424 1.469877 38 O -0.317079 1.391341 39 O -0.286252 1.368569 40 O -0.198000 1.279607 41 O -0.185602 1.798686 42 V -0.006976 1.479621 43 V 0.010181 1.673666 44 V 0.083769 0.939874 45 V 0.112319 0.984337 46 V 0.119120 1.771725 47 V 0.122465 1.841696 48 V 0.123158 1.000069 49 V 0.135169 1.073538 50 V 0.144246 1.535750 51 V 0.145263 1.041253 52 V 0.163925 1.653021 53 V 0.171447 1.388948 54 V 0.177644 1.367549 55 V 0.192704 1.270969 56 V 0.197721 2.353042 57 V 0.203004 1.219677 58 V 0.228815 1.314936 59 V 0.236115 1.143407 60 V 0.242696 1.411925 61 V 0.249130 1.439856 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752514 65 V 0.370111 2.525418 66 V 0.432155 1.929601 67 V 0.473978 1.814194 68 V 0.477944 1.842597 69 V 0.491399 1.615901 70 V 0.508273 2.036064 71 V 0.523157 2.095903 72 V 0.546507 2.522754 73 V 0.547872 1.755647 74 V 0.548669 2.108019 75 V 0.568897 2.371418 76 V 0.579354 2.171804 77 V 0.607446 2.323652 78 V 0.613359 1.951015 79 V 0.618222 1.942364 80 V 0.636317 2.359066 81 V 0.663101 2.521633 82 V 0.678638 2.532030 83 V 0.712839 2.399730 84 V 0.722948 2.418593 85 V 0.740950 2.512553 86 V 0.751916 2.579596 87 V 0.775339 2.174000 88 V 0.795756 2.393435 89 V 0.798762 2.614823 90 V 0.810663 2.533619 91 V 0.828479 2.500892 92 V 0.841995 2.285390 93 V 0.854436 2.766166 94 V 0.864518 2.706303 95 V 0.880619 2.597231 96 V 0.884470 2.488868 97 V 0.885196 2.711256 98 V 0.887090 2.867993 99 V 0.898057 2.577371 100 V 0.913803 2.700587 101 V 0.937174 2.656079 102 V 0.940278 2.589281 103 V 0.951221 2.714831 104 V 1.007968 2.256234 105 V 1.014398 2.335472 106 V 1.022972 2.836241 107 V 1.027192 2.465807 108 V 1.092046 3.076254 109 V 1.099176 2.655333 110 V 1.114142 2.822325 111 V 1.149190 2.615960 112 V 1.151811 2.999930 113 V 1.189380 2.470830 114 V 1.204062 2.547920 115 V 1.251297 2.394834 116 V 1.264442 2.522739 117 V 1.367271 2.620179 118 V 1.370433 2.851947 119 V 1.398344 2.557563 120 V 1.427155 2.655774 121 V 1.432168 2.569784 122 V 1.438607 2.643354 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585307 2.729158 127 V 1.639972 2.848223 128 V 1.661074 2.867753 129 V 1.720401 2.847909 130 V 1.723417 2.955704 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794201 3.089679 134 V 1.859996 3.080301 135 V 1.877740 3.223166 136 V 1.885291 3.368958 137 V 1.908434 3.243747 138 V 1.935589 3.247648 139 V 1.958243 3.420387 140 V 1.976492 3.549541 141 V 1.978281 3.713157 142 V 1.981006 3.536727 143 V 2.000548 3.502645 144 V 2.019345 3.666137 145 V 2.041529 3.521298 146 V 2.088855 3.490861 147 V 2.120259 3.689689 148 V 2.140782 3.517675 149 V 2.160262 3.640893 150 V 2.230030 3.505801 151 V 2.254890 3.549561 152 V 2.262093 3.557702 153 V 2.279790 3.600080 154 V 2.291937 3.680195 155 V 2.309525 3.817475 156 V 2.318515 3.601862 157 V 2.371179 3.779065 158 V 2.401492 3.844874 159 V 2.434364 3.875186 160 V 2.448045 3.771085 161 V 2.451423 3.854442 162 V 2.484060 3.927443 163 V 2.522272 3.909363 164 V 2.545401 4.007245 165 V 2.598869 4.362493 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223320 169 V 2.692962 4.304411 170 V 2.694418 4.369137 171 V 2.736161 4.291609 172 V 2.765834 4.302920 173 V 2.803848 4.577473 174 V 2.866822 4.485871 175 V 2.879869 4.651799 176 V 2.944552 4.768070 177 V 3.105786 4.916534 178 V 3.131140 4.838645 179 V 4.006179 10.862384 180 V 4.105674 10.794416 181 V 4.127679 10.147676 182 V 4.252013 10.394783 183 V 4.268109 10.249960 184 V 4.362041 10.479333 185 V 4.370214 10.258818 186 V 4.448551 10.340456 187 V 4.489379 10.367802 188 V 4.649642 10.705346 189 V 4.874503 11.552504 Total kinetic energy from orbitals= 4.958562945525D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d)|C9H12O2|RW1515|16-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,-2.118374677,-0.7037881093,-0.657168902|C,-1.1760437738,-1.3644883 488,0.1162806159|C,-1.1760886109,1.3645628635,0.1165248236|C,-2.118365 2405,0.703967867,-0.657058445|H,-2.6839189944,-1.2442397249,-1.4137828 774|H,-2.683903861,1.2445423888,-1.4135905954|C,0.7397566007,-0.694579 3764,-0.9981454201|H,0.4598800973,-1.3444322506,-1.8104746245|C,0.7398 471746,0.6946380533,-0.9980807824|H,0.45990223,1.344655698,-1.81024799 68|H,-1.0737490878,2.4447328303,0.0225584679|H,-1.0737540311,-2.444653 2955,0.0221941846|C,-0.729561857,0.77901344,1.4406473587|H,0.253315066 4,1.1833910681,1.7064306508|H,-1.4191331753,1.1417894595,2.2155344672| C,-0.7296033542,-0.7791449327,1.4405337195|H,0.2532262624,-1.183609971 4,1.7063492638|H,-1.4192734152,-1.141998973,2.2152940308|O,1.823093941 1,-1.1480458707,-0.2491473104|O,1.8231716173,1.1479408657,-0.249005505 8|C,2.4318397261,-0.0001135809,0.334756729|H,3.508472359,-0.0001312338 ,0.11919241|H,2.2649430033,-0.0001678663,1.4206657382||Version=EM64W-G 09RevD.01|State=1-A|HF=-500.488669|RMSD=7.585e-009|RMSF=1.440e-005|Dip ole=0.1114286,0.0000384,-0.1023552|Quadrupole=-1.0452822,-1.3285371,2. 3738193,-0.0001025,2.0470005,-0.0003632|PG=C01 [X(C9H12O2)]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 19 minutes 36.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:22:16 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: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\exo\B3LYP_TS_FROMIRC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.118374677,-0.7037881093,-0.657168902 C,0,-1.1760437738,-1.3644883488,0.1162806159 C,0,-1.1760886109,1.3645628635,0.1165248236 C,0,-2.1183652405,0.703967867,-0.657058445 H,0,-2.6839189944,-1.2442397249,-1.4137828774 H,0,-2.683903861,1.2445423888,-1.4135905954 C,0,0.7397566007,-0.6945793764,-0.9981454201 H,0,0.4598800973,-1.3444322506,-1.8104746245 C,0,0.7398471746,0.6946380533,-0.9980807824 H,0,0.45990223,1.344655698,-1.8102479968 H,0,-1.0737490878,2.4447328303,0.0225584679 H,0,-1.0737540311,-2.4446532955,0.0221941846 C,0,-0.729561857,0.77901344,1.4406473587 H,0,0.2533150664,1.1833910681,1.7064306508 H,0,-1.4191331753,1.1417894595,2.2155344672 C,0,-0.7296033542,-0.7791449327,1.4405337195 H,0,0.2532262624,-1.1836099714,1.7063492638 H,0,-1.4192734152,-1.141998973,2.2152940308 O,0,1.8230939411,-1.1480458707,-0.2491473104 O,0,1.8231716173,1.1479408657,-0.2490055058 C,0,2.4318397261,-0.0001135809,0.334756729 H,0,3.508472359,-0.0001312338,0.11919241 H,0,2.2649430033,-0.0001678663,1.4206657382 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3154 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.3514 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.3514 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4526 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2864 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7793 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9731 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.224 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2443 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6522 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7324 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5317 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9687 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2248 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2467 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.652 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7275 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5327 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4542 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7791 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2857 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.478 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8197 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 106.8891 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1059 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 114.2767 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9943 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8148 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4707 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 106.8879 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1096 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9966 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 114.279 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4983 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6824 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7308 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6675 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6635 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2787 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 123.5214 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7311 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4984 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6815 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6633 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2788 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.668 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 123.52 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 106.8832 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.8828 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.7874 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.888 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.7869 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8872 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 60.4391 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 104.4806 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 104.4818 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2485 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6781 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4436 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8377 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5919 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4703 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1586 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1616 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9717 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5231 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.0825 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9141 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4088 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -65.0317 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.6079 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.8973 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 51.6621 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6273 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5822 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.9881 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0209 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.934 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3637 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5754 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6205 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8092 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2474 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8418 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6743 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5851 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4367 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4741 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5221 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.973 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.0813 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4073 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9122 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 65.0335 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.8989 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.606 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -51.6603 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5726 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9979 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6177 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9321 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3616 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0228 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6199 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8096 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5747 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0003 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1674 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 115.1498 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.179 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0119 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -143.6709 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -115.1531 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 143.6798 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.003 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -109.4624 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 154.4247 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 5.6456 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 109.4621 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -5.6408 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -154.4332 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -101.4584 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 142.8221 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 24.1124 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0052 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.771 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.6914 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7605 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0053 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.543 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.7025 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5317 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.006 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -26.0672 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 72.5859 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 101.4506 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -24.1205 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -142.8306 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 26.0708 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -72.5802 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -9.0358 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) -128.3551 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) 110.4607 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 9.034 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) 128.3536 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) -110.463 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) -90.3007 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) -27.659 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) 27.6591 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) 90.3008 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.6786 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.6797 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118375 -0.703788 -0.657169 2 6 0 -1.176044 -1.364488 0.116281 3 6 0 -1.176089 1.364563 0.116525 4 6 0 -2.118365 0.703968 -0.657058 5 1 0 -2.683919 -1.244240 -1.413783 6 1 0 -2.683904 1.244542 -1.413591 7 6 0 0.739757 -0.694579 -0.998145 8 1 0 0.459880 -1.344432 -1.810475 9 6 0 0.739847 0.694638 -0.998081 10 1 0 0.459902 1.344656 -1.810248 11 1 0 -1.073749 2.444733 0.022558 12 1 0 -1.073754 -2.444653 0.022194 13 6 0 -0.729562 0.779013 1.440647 14 1 0 0.253315 1.183391 1.706431 15 1 0 -1.419133 1.141789 2.215534 16 6 0 -0.729603 -0.779145 1.440534 17 1 0 0.253226 -1.183610 1.706349 18 1 0 -1.419273 -1.141999 2.215294 19 8 0 1.823094 -1.148046 -0.249147 20 8 0 1.823172 1.147941 -0.249006 21 6 0 2.431840 -0.000114 0.334757 22 1 0 3.508472 -0.000131 0.119192 23 1 0 2.264943 -0.000168 1.420666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386628 0.000000 3 C 2.400954 2.729051 0.000000 4 C 1.407756 2.400944 1.386615 0.000000 5 H 1.088298 2.151567 3.379533 2.165178 0.000000 6 H 2.165176 3.379525 2.151549 1.088299 2.488782 7 C 2.878413 2.315386 3.025396 3.200177 3.492340 8 H 2.896193 2.527654 3.705182 3.489077 3.170312 9 C 3.200195 3.025300 2.315590 2.878500 3.956543 10 H 3.489015 3.705036 2.527710 2.896168 4.091843 11 H 3.386216 3.811747 1.089069 2.140879 4.273668 12 H 2.140883 1.089069 3.811758 3.386209 2.468938 13 C 2.920331 2.558885 1.515109 2.516898 4.007597 14 H 3.843561 3.326159 2.145651 3.382424 4.925086 15 H 3.485329 3.278321 2.124745 2.988713 4.523800 16 C 2.516887 1.515118 2.558873 2.920304 3.490385 17 H 3.382446 2.145658 3.326209 3.843578 4.285525 18 H 2.988614 2.124740 3.278235 3.485216 3.844474 19 O 3.987358 3.029061 3.929633 4.373951 4.656049 20 O 4.373932 3.929507 3.029208 3.987397 5.233842 21 C 4.709939 3.863428 3.863562 4.709967 5.547633 22 H 5.723572 4.879157 4.879294 5.723602 6.499502 23 H 4.901627 3.924689 3.924789 4.901646 5.837212 6 7 8 9 10 6 H 0.000000 7 C 3.956544 0.000000 8 H 4.091905 1.077274 0.000000 9 C 3.492437 1.389217 2.212730 0.000000 10 H 3.170312 2.212760 2.689088 1.077269 0.000000 11 H 2.468923 3.766420 4.479933 2.719130 2.630862 12 H 4.273666 2.718947 2.630816 3.766333 4.479822 13 C 3.490393 3.205945 4.061230 2.848452 3.507577 14 H 4.285502 3.328383 4.336033 2.791053 3.526431 15 H 3.844574 4.284950 5.091241 3.897238 4.447342 16 C 4.007571 2.848390 3.507631 3.205957 4.061162 17 H 4.925107 2.791085 3.526559 3.328447 4.336046 18 H 4.523679 3.897151 4.447360 4.284952 5.091143 19 O 5.233874 1.392929 2.081985 2.264908 3.241742 20 O 4.656106 2.264924 3.241708 1.392907 2.081989 21 C 5.547677 2.263196 3.209024 2.263178 3.209048 22 H 6.499551 3.065369 3.850282 3.065337 3.850321 23 H 5.837242 2.942626 3.937711 2.942619 3.937706 11 12 13 14 15 11 H 0.000000 12 H 4.889386 0.000000 13 C 2.214512 3.538715 0.000000 14 H 2.487470 4.214317 1.095541 0.000000 15 H 2.574120 4.218128 1.098893 1.748714 0.000000 16 C 3.538711 2.214508 1.558158 2.210968 2.183132 17 H 4.214367 2.487466 2.210964 2.367001 2.909216 18 H 4.218071 2.574098 2.183133 2.909284 2.283788 19 O 4.623157 3.185364 3.617322 3.424046 4.672263 20 O 3.185524 4.623036 3.083421 2.507875 4.072657 21 C 4.285312 4.285167 3.438676 2.833398 4.435229 22 H 5.194560 5.194410 4.507133 3.810000 5.475393 23 H 4.367964 4.367852 3.094282 2.351408 3.938058 16 17 18 19 20 16 C 0.000000 17 H 1.095538 0.000000 18 H 1.098891 1.748717 0.000000 19 O 3.083403 2.507931 4.072647 0.000000 20 O 3.617300 3.424072 4.672264 2.295987 0.000000 21 C 3.438656 2.833423 4.435245 1.424522 1.424529 22 H 4.507116 3.810028 5.475416 2.072169 2.072167 23 H 3.094270 2.351415 3.938104 2.073917 2.073914 21 22 23 21 C 0.000000 22 H 1.098001 0.000000 23 H 1.098660 1.800055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109539 -0.703977 -0.726762 2 6 0 -1.193904 -1.364522 0.078241 3 6 0 -1.194074 1.364530 0.078089 4 6 0 -2.109594 0.703779 -0.726855 5 1 0 -2.649122 -1.244564 -1.502010 6 1 0 -2.649220 1.244218 -1.502177 7 6 0 0.758497 -0.694680 -0.970786 8 1 0 0.506309 -1.344663 -1.792031 9 6 0 0.758526 0.694537 -0.970919 10 1 0 0.506208 1.344425 -1.792192 11 1 0 -1.088659 2.444691 -0.012515 12 1 0 -1.088441 -2.444695 -0.012173 13 6 0 -0.792605 0.779191 1.416654 14 1 0 0.180694 1.183653 1.715501 15 1 0 -1.508029 1.142045 2.167700 16 6 0 -0.792575 -0.778968 1.416764 17 1 0 0.180709 -1.183348 1.715758 18 1 0 -1.508063 -1.141744 2.167785 19 8 0 1.815876 -1.147988 -0.185477 20 8 0 1.815851 1.147999 -0.185664 21 6 0 2.404457 0.000057 0.418535 22 1 0 3.487770 0.000060 0.239542 23 1 0 2.200894 0.000150 1.498171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100536 1.0126951 0.9486293 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986450861555 -1.330323485288 -1.373381149400 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986450861555 -1.330323485288 -1.373381149400 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986450861555 -1.330323485288 -1.373381149400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986450861555 -1.330323485288 -1.373381149400 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256151480388 -2.578572011012 0.147854004944 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.256151480388 -2.578572011012 0.147854004944 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.256151480388 -2.578572011012 0.147854004944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256151480388 -2.578572011012 0.147854004944 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256473120996 2.578587386282 0.147567428981 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256473120996 2.578587386282 0.147567428981 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256473120996 2.578587386282 0.147567428981 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256473120996 2.578587386282 0.147567428981 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986554280021 1.329949772376 -1.373556196353 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.986554280021 1.329949772376 -1.373556196353 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.986554280021 1.329949772376 -1.373556196353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986554280021 1.329949772376 -1.373556196353 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006114540107 -2.351884414286 -2.838387491812 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006114540107 -2.351884414286 -2.838387491812 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006300109150 2.351232185020 -2.838702715743 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006300109150 2.351232185020 -2.838702715743 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433351548132 -1.312755502855 -1.834519934492 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.433351548132 -1.312755502855 -1.834519934492 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.433351548132 -1.312755502855 -1.834519934492 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433351548132 -1.312755502855 -1.834519934492 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.956785579368 -2.541044097955 -3.386447222215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.956785579368 -2.541044097955 -3.386447222215 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433405804030 1.312484974254 -1.834771266940 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.433405804030 1.312484974254 -1.834771266940 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.433405804030 1.312484974254 -1.834771266940 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433405804030 1.312484974254 -1.834771266940 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.956594786769 2.540595677580 -3.386751807581 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.956594786769 2.540595677580 -3.386751807581 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.057266487050 4.619796641823 -0.023649222031 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.057266487050 4.619796641823 -0.023649222031 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.056855970921 -4.619804087738 -0.023002920261 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.056855970921 -4.619804087738 -0.023002920261 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497805704624 1.472457264632 2.677088100482 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.497805704624 1.472457264632 2.677088100482 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.497805704624 1.472457264632 2.677088100482 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497805704624 1.472457264632 2.677088100482 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.341461788179 2.236780756769 3.241826202922 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.341461788179 2.236780756769 3.241826202922 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.849761908573 2.158151580800 4.096359366684 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.849761908573 2.158151580800 4.096359366684 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497750435484 -1.472035332402 2.677296140603 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.497750435484 -1.472035332402 2.677296140603 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.497750435484 -1.472035332402 2.677296140603 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497750435484 -1.472035332402 2.677296140603 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.341491248554 -2.236202943287 3.242312913439 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.341491248554 -2.236202943287 3.242312913439 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.849826166162 -2.157583130779 4.096519685006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.849826166162 -2.157583130779 4.096519685006 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431509193026 -2.169382879758 -0.350500554440 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 3.431509193026 -2.169382879758 -0.350500554440 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 3.431509193026 -2.169382879758 -0.350500554440 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431509193026 -2.169382879758 -0.350500554440 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431460610549 2.169403252812 -0.350854485215 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431460610549 2.169403252812 -0.350854485215 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431460610549 2.169403252812 -0.350854485215 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431460610549 2.169403252812 -0.350854485215 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543764728564 0.000107400278 0.790916348885 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543764728564 0.000107400278 0.790916348885 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543764728564 0.000107400278 0.790916348885 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543764728564 0.000107400278 0.790916348885 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.590929904643 0.000113043634 0.452669022368 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.590929904643 0.000113043634 0.452669022368 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.159086259901 0.000283006401 2.831133646215 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.159086259901 0.000283006401 2.831133646215 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5228833010 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: "H:\Uni 3\Comp\Exercise 2\Method 3 Product\exo\B3LYP_TS_FROMIRC.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) = -500.488668969 A.U. after 1 cycles NFock= 1 Conv=0.96D-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. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -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 -0.44356 -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 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00005 0.00010 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 -0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00066 -0.00096 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-0.00048 0.00163 182 4ZZ 0.00001 -0.00022 0.00030 0.00008 0.00003 183 4XY -0.00004 0.00093 -0.00007 0.00225 0.00135 184 4XZ -0.00001 0.00019 -0.00001 0.00099 -0.00001 185 4YZ -0.00005 0.00114 0.00132 0.00250 -0.00012 186 22 H 1S 0.00000 -0.00005 -0.00023 -0.00003 0.00003 187 2S 0.00006 -0.00107 -0.00553 -0.00102 0.00091 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00026 189 2S 0.00005 -0.00073 0.00089 -0.00090 -0.00755 161 162 163 164 165 161 3S 0.75619 162 3PX 0.00000 0.26575 163 3PY 0.00000 0.00000 0.26980 164 3PZ 0.00000 0.00000 0.00000 0.30854 165 4XX -0.00294 0.00000 0.00000 0.00000 0.00104 166 4YY -0.01283 0.00000 0.00000 0.00000 -0.00011 167 4ZZ -0.00452 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00032 -0.00300 -0.00029 0.00000 172 2S -0.01440 0.00325 0.02932 0.00287 -0.00010 173 2PX 0.00278 -0.00392 0.01404 0.00123 -0.00008 174 2PY 0.00788 0.00864 0.01970 0.01196 -0.00038 175 2PZ 0.00307 0.00160 0.01543 -0.00395 -0.00003 176 3S -0.06226 0.00174 0.02200 -0.00041 0.00031 177 3PX -0.00434 0.00062 0.00669 0.00233 -0.00032 178 3PY -0.00312 0.00456 -0.00009 0.00760 -0.00014 179 3PZ -0.00503 0.00430 0.00681 0.00837 -0.00005 180 4XX -0.00146 -0.00113 0.00041 0.00138 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00164 -0.00522 -0.00040 0.00076 0.00010 187 2S -0.00219 -0.02178 -0.00267 0.00433 0.00072 188 23 H 1S -0.00186 0.00063 -0.00064 -0.00614 -0.00001 189 2S -0.00584 0.00420 -0.00312 -0.03001 -0.00022 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00072 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00074 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 187 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 189 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34292 173 2PX 0.00000 0.00000 0.42798 174 2PY 0.00000 0.00000 0.00000 0.29266 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42493 176 3S -0.02762 0.21130 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08852 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00030 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03334 0.09738 0.00000 0.00388 187 2S -0.00112 0.01681 0.05687 0.00000 0.00316 188 23 H 1S -0.00189 0.03298 0.00486 0.00000 0.09575 189 2S -0.00105 0.01599 0.00407 0.00000 0.05687 176 177 178 179 180 176 3S 0.23350 177 3PX 0.00000 0.06205 178 3PY 0.00000 0.00000 0.02607 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03986 0.04871 0.00000 0.00027 0.00896 187 2S 0.02108 0.04009 0.00000 -0.00020 0.00902 188 23 H 1S 0.04348 0.00167 0.00000 0.04188 -0.00142 189 2S 0.03016 0.00183 0.00000 0.02579 -0.00569 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 187 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 188 23 H 1S -0.00145 0.00894 0.00000 0.00060 0.00000 189 2S -0.00314 0.01031 0.00000 0.00010 0.00000 186 187 188 189 186 22 H 1S 0.22350 187 2S 0.11454 0.16575 188 23 H 1S -0.00073 -0.01186 0.22400 189 2S -0.01284 -0.04733 0.12136 0.19868 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64894 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50003 7 3PX 0.32197 8 3PY 0.20204 9 3PZ 0.30108 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61234 19 2PY 0.72534 20 2PZ 0.68246 21 3S 0.59622 22 3PX 0.32768 23 3PY 0.24311 24 3PZ 0.25793 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61234 34 2PY 0.72535 35 2PZ 0.68247 36 3S 0.59620 37 3PX 0.32770 38 3PY 0.24310 39 3PZ 0.25793 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64893 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50003 52 3PX 0.32199 53 3PY 0.20203 54 3PZ 0.30108 55 4XX -0.01177 56 4YY 0.00154 57 4ZZ -0.00527 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59316 68 2PY 0.75709 69 2PZ 0.65429 70 3S 0.49499 71 3PX 0.25387 72 3PY 0.17400 73 3PZ 0.26760 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59317 85 2PY 0.75708 86 2PZ 0.65430 87 3S 0.49497 88 3PX 0.25387 89 3PY 0.17399 90 3PZ 0.26761 91 4XX -0.00743 92 4YY 0.00526 93 4ZZ -0.00002 94 4XY 0.01112 95 4XZ 0.01090 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68461 107 2PZ 0.69614 108 3S 0.58933 109 3PX 0.33283 110 3PY 0.27010 111 3PZ 0.28726 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32148 120 15 H 1S 0.52953 121 2S 0.32410 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68461 126 2PZ 0.69614 127 3S 0.58932 128 3PX 0.33283 129 3PY 0.27010 130 3PZ 0.28726 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32148 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93692 144 2PY 0.96351 145 2PZ 1.01242 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 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93693 159 2PY 0.96353 160 2PZ 1.01239 161 3S 1.00628 162 3PX 0.52120 163 3PY 0.55962 164 3PZ 0.56884 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00485 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70993 173 2PX 0.72993 174 2PY 0.53053 175 2PZ 0.72498 176 3S 0.45538 177 3PX 0.24757 178 3PY 0.09851 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00334 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01935 186 22 H 1S 0.54013 187 2S 0.30934 188 23 H 1S 0.54160 189 2S 0.31780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906305 0.553354 -0.043952 0.509960 0.367132 -0.051750 2 C 0.553354 4.999306 -0.022705 -0.043948 -0.052127 0.006076 3 C -0.043952 -0.022705 4.999277 0.553387 0.006076 -0.052127 4 C 0.509960 -0.043948 0.553387 4.906242 -0.051748 0.367131 5 H 0.367132 -0.052127 0.006076 -0.051748 0.624215 -0.007408 6 H -0.051750 0.006076 -0.052127 0.367131 -0.007408 0.624218 7 C -0.016912 0.109712 -0.006324 -0.022836 0.000631 -0.000074 8 H -0.004215 -0.018645 0.001042 0.002107 0.000298 0.000020 9 C -0.022841 -0.006325 0.109688 -0.016892 -0.000074 0.000631 10 H 0.002108 0.001041 -0.018636 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361915 -0.042415 -0.000145 -0.007994 12 H -0.042416 0.361915 0.000137 0.007379 -0.007993 -0.000145 13 C -0.031229 -0.033026 0.374486 -0.023525 -0.000156 0.005698 14 H 0.001073 0.001388 -0.033808 0.003494 0.000017 -0.000199 15 H 0.001688 0.002385 -0.039440 -0.005866 -0.000001 -0.000050 16 C -0.023523 0.374479 -0.033027 -0.031230 0.005698 -0.000156 17 H 0.003494 -0.033808 0.001389 0.001073 -0.000199 0.000017 18 H -0.005867 -0.039440 0.002383 0.001689 -0.000050 -0.000001 19 O 0.000580 -0.010801 -0.000388 0.000474 -0.000014 0.000001 20 O 0.000474 -0.000388 -0.010799 0.000580 0.000001 -0.000014 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 23 H -0.000061 0.000713 0.000713 -0.000061 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016912 -0.004215 -0.022841 0.002108 0.007379 -0.042416 2 C 0.109712 -0.018645 -0.006325 0.001041 0.000137 0.361915 3 C -0.006324 0.001042 0.109688 -0.018636 0.361915 0.000137 4 C -0.022836 0.002107 -0.016892 -0.004215 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007993 6 H -0.000074 0.000020 0.000631 0.000298 -0.007994 -0.000145 7 C 4.923725 0.381023 0.490186 -0.042182 0.001099 -0.008909 8 H 0.381023 0.540730 -0.042181 -0.000192 -0.000034 -0.000380 9 C 0.490186 -0.042181 4.923699 0.381023 -0.008905 0.001100 10 H -0.042182 -0.000192 0.381023 0.540715 -0.000380 -0.000034 11 H 0.001099 -0.000034 -0.008905 -0.000380 0.613630 -0.000004 12 H -0.008909 -0.000380 0.001100 -0.000034 -0.000004 0.613630 13 C -0.014417 0.000286 -0.004119 0.000461 -0.051198 0.005215 14 H 0.000554 -0.000050 -0.010503 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004127 0.000462 -0.014421 0.000286 0.005215 -0.051197 17 H -0.010499 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002065 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O 0.230623 -0.036734 -0.039161 0.002500 -0.000011 0.000524 20 O -0.039162 0.002500 0.230635 -0.036733 0.000524 -0.000011 21 C -0.058171 0.005648 -0.058169 0.005649 -0.000038 -0.000038 22 H 0.003981 0.000082 0.003980 0.000082 0.000000 0.000000 23 H 0.004884 -0.000394 0.004885 -0.000394 0.000009 0.000009 13 14 15 16 17 18 1 C -0.031229 0.001073 0.001688 -0.023523 0.003494 -0.005867 2 C -0.033026 0.001388 0.002385 0.374479 -0.033808 -0.039440 3 C 0.374486 -0.033808 -0.039440 -0.033027 0.001389 0.002383 4 C -0.023525 0.003494 -0.005866 -0.031230 0.001073 0.001689 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014417 0.000554 0.000341 -0.004127 -0.010499 0.002065 8 H 0.000286 -0.000050 0.000003 0.000462 0.000522 -0.000059 9 C -0.004119 -0.010503 0.002064 -0.014421 0.000554 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051198 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051197 -0.000666 -0.000656 13 C 5.060546 0.352749 0.375828 0.333676 -0.027674 -0.034062 14 H 0.352749 0.605945 -0.042574 -0.027673 -0.012410 0.004406 15 H 0.375828 -0.042574 0.602108 -0.034064 0.004405 -0.012450 16 C 0.333676 -0.027673 -0.034064 5.060551 0.352752 0.375826 17 H -0.027674 -0.012410 0.004405 0.352752 0.605941 -0.042572 18 H -0.034062 0.004406 -0.012450 0.375826 -0.042572 0.602105 19 O 0.000320 0.000123 -0.000028 -0.004492 0.013070 0.000029 20 O -0.004493 0.013072 0.000029 0.000321 0.000123 -0.000028 21 C -0.000445 -0.000290 -0.000014 -0.000444 -0.000290 -0.000014 22 H 0.000065 0.000258 -0.000002 0.000065 0.000258 -0.000002 23 H 0.000522 -0.001799 0.000088 0.000522 -0.001798 0.000088 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 0.000006 -0.000061 2 C -0.010801 -0.000388 0.000261 -0.000074 0.000713 3 C -0.000388 -0.010799 0.000261 -0.000074 0.000713 4 C 0.000474 0.000580 -0.000126 0.000006 -0.000061 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230623 -0.039162 -0.058171 0.003981 0.004884 8 H -0.036734 0.002500 0.005648 0.000082 -0.000394 9 C -0.039161 0.230635 -0.058169 0.003980 0.004885 10 H 0.002500 -0.036733 0.005649 0.000082 -0.000394 11 H -0.000011 0.000524 -0.000038 0.000000 0.000009 12 H 0.000524 -0.000011 -0.000038 0.000000 0.000009 13 C 0.000320 -0.004493 -0.000445 0.000065 0.000522 14 H 0.000123 0.013072 -0.000290 0.000258 -0.001799 15 H -0.000028 0.000029 -0.000014 -0.000002 0.000088 16 C -0.004492 0.000321 -0.000444 0.000065 0.000522 17 H 0.013070 0.000123 -0.000290 0.000258 -0.001798 18 H 0.000029 -0.000028 -0.000014 -0.000002 0.000088 19 O 8.190607 -0.042474 0.255639 -0.035479 -0.050904 20 O -0.042474 8.190586 0.255629 -0.035478 -0.050903 21 C 0.255639 0.255629 4.669088 0.366200 0.360629 22 H -0.035479 -0.035478 0.366200 0.618340 -0.072749 23 H -0.050904 -0.050903 0.360629 -0.072749 0.665397 Mulliken charges: 1 1 C -0.110662 2 C -0.149480 3 C -0.149475 4 C -0.110660 5 H 0.115826 6 H 0.115827 7 C 0.074788 8 H 0.168160 9 C 0.074805 10 H 0.168165 11 H 0.122805 12 H 0.122808 13 C -0.285509 14 H 0.146525 15 H 0.146376 16 C -0.285499 17 H 0.146523 18 H 0.146377 19 O -0.474005 20 O -0.473992 21 C 0.199161 22 H 0.150533 23 H 0.140603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005164 2 C -0.026672 3 C -0.026670 4 C 0.005167 7 C 0.242948 9 C 0.242970 13 C 0.007392 16 C 0.007401 19 O -0.474005 20 O -0.473992 21 C 0.490298 APT charges: 1 1 C -0.099241 2 C 0.123552 3 C 0.123489 4 C -0.099141 5 H 0.001914 6 H 0.001909 7 C 0.345747 8 H 0.008119 9 C 0.345811 10 H 0.008130 11 H -0.027098 12 H -0.027095 13 C 0.068951 14 H -0.021301 15 H -0.041902 16 C 0.068951 17 H -0.021302 18 H -0.041900 19 O -0.678451 20 O -0.678510 21 C 0.788442 22 H -0.078392 23 H -0.070682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097327 2 C 0.096457 3 C 0.096391 4 C -0.097231 7 C 0.353865 9 C 0.353941 13 C 0.005748 16 C 0.005749 19 O -0.678451 20 O -0.678510 21 C 0.639368 Electronic spatial extent (au): = 1462.9360 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= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= 0.0003 XZ= 2.5914 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0003 XZ= 2.5914 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3441 YYY= -0.0008 ZZZ= -4.5868 XYY= -4.5873 XXY= 0.0013 XXZ= 2.3254 XZZ= 4.2953 YZZ= 0.0005 YYZ= -4.6289 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3989 YYYY= -454.0307 ZZZZ= -400.8075 XXXY= 0.0031 XXXZ= 25.2344 YYYX= -0.0002 YYYZ= 0.0003 ZZZX= -1.4107 ZZZY= -0.0019 XXYY= -270.3237 XXZZ= -230.4653 YYZZ= -137.0199 XXYZ= 0.0019 YYXZ= 2.4751 ZZXY= -0.0005 N-N= 6.505228833010D+02 E-N=-2.466014333460D+03 KE= 4.958562945392D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176837 29.026233 2 O -19.176829 29.026276 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186434 15.889963 7 O -10.186413 15.884554 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 -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895179 19 O -0.614510 1.756405 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532358 1.336067 23 O -0.511507 1.178770 24 O -0.494175 0.996074 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142247 28 O -0.441062 1.574465 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719081 32 O -0.384144 1.292313 33 O -0.373263 1.574630 34 O -0.355250 2.367354 35 O -0.348812 1.413687 36 O -0.328576 1.796842 37 O -0.319424 1.469877 38 O -0.317079 1.391341 39 O -0.286252 1.368569 40 O -0.198000 1.279607 41 O -0.185602 1.798686 42 V -0.006976 1.479621 43 V 0.010181 1.673666 44 V 0.083769 0.939874 45 V 0.112319 0.984337 46 V 0.119120 1.771725 47 V 0.122465 1.841696 48 V 0.123158 1.000069 49 V 0.135169 1.073538 50 V 0.144246 1.535750 51 V 0.145263 1.041253 52 V 0.163925 1.653021 53 V 0.171447 1.388949 54 V 0.177644 1.367549 55 V 0.192704 1.270969 56 V 0.197721 2.353041 57 V 0.203004 1.219677 58 V 0.228815 1.314936 59 V 0.236115 1.143407 60 V 0.242696 1.411925 61 V 0.249130 1.439856 62 V 0.304401 1.683435 63 V 0.313614 1.479600 64 V 0.326622 1.752514 65 V 0.370111 2.525418 66 V 0.432155 1.929601 67 V 0.473978 1.814194 68 V 0.477944 1.842597 69 V 0.491399 1.615901 70 V 0.508273 2.036064 71 V 0.523157 2.095903 72 V 0.546507 2.522754 73 V 0.547872 1.755647 74 V 0.548669 2.108019 75 V 0.568897 2.371418 76 V 0.579354 2.171804 77 V 0.607446 2.323652 78 V 0.613359 1.951016 79 V 0.618222 1.942363 80 V 0.636317 2.359066 81 V 0.663101 2.521633 82 V 0.678638 2.532030 83 V 0.712839 2.399730 84 V 0.722948 2.418593 85 V 0.740950 2.512553 86 V 0.751916 2.579596 87 V 0.775339 2.174000 88 V 0.795756 2.393435 89 V 0.798762 2.614823 90 V 0.810663 2.533619 91 V 0.828479 2.500892 92 V 0.841995 2.285390 93 V 0.854436 2.766166 94 V 0.864518 2.706303 95 V 0.880619 2.597230 96 V 0.884470 2.488868 97 V 0.885196 2.711255 98 V 0.887090 2.867994 99 V 0.898057 2.577371 100 V 0.913803 2.700587 101 V 0.937174 2.656079 102 V 0.940278 2.589281 103 V 0.951221 2.714831 104 V 1.007968 2.256234 105 V 1.014398 2.335472 106 V 1.022972 2.836241 107 V 1.027192 2.465807 108 V 1.092046 3.076254 109 V 1.099176 2.655334 110 V 1.114142 2.822325 111 V 1.149190 2.615960 112 V 1.151811 2.999930 113 V 1.189380 2.470830 114 V 1.204062 2.547920 115 V 1.251297 2.394834 116 V 1.264442 2.522739 117 V 1.367271 2.620179 118 V 1.370433 2.851948 119 V 1.398344 2.557563 120 V 1.427155 2.655774 121 V 1.432168 2.569784 122 V 1.438607 2.643354 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731791 126 V 1.585307 2.729158 127 V 1.639972 2.848223 128 V 1.661074 2.867753 129 V 1.720401 2.847909 130 V 1.723417 2.955704 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794201 3.089679 134 V 1.859996 3.080301 135 V 1.877740 3.223166 136 V 1.885291 3.368958 137 V 1.908434 3.243746 138 V 1.935589 3.247648 139 V 1.958243 3.420387 140 V 1.976492 3.549541 141 V 1.978281 3.713160 142 V 1.981006 3.536724 143 V 2.000548 3.502645 144 V 2.019345 3.666137 145 V 2.041529 3.521297 146 V 2.088855 3.490861 147 V 2.120259 3.689689 148 V 2.140782 3.517675 149 V 2.160262 3.640893 150 V 2.230030 3.505801 151 V 2.254890 3.549561 152 V 2.262093 3.557702 153 V 2.279790 3.600080 154 V 2.291937 3.680195 155 V 2.309524 3.817475 156 V 2.318515 3.601862 157 V 2.371179 3.779065 158 V 2.401492 3.844874 159 V 2.434364 3.875186 160 V 2.448045 3.771084 161 V 2.451423 3.854443 162 V 2.484060 3.927443 163 V 2.522272 3.909363 164 V 2.545401 4.007245 165 V 2.598869 4.362493 166 V 2.627361 4.427676 167 V 2.645162 4.262090 168 V 2.675715 4.223320 169 V 2.692962 4.304411 170 V 2.694418 4.369137 171 V 2.736161 4.291609 172 V 2.765834 4.302920 173 V 2.803848 4.577473 174 V 2.866822 4.485871 175 V 2.879869 4.651799 176 V 2.944552 4.768070 177 V 3.105786 4.916534 178 V 3.131140 4.838645 179 V 4.006179 10.862384 180 V 4.105674 10.794416 181 V 4.127679 10.147676 182 V 4.252013 10.394783 183 V 4.268109 10.249960 184 V 4.362041 10.479333 185 V 4.370215 10.258818 186 V 4.448551 10.340456 187 V 4.489379 10.367802 188 V 4.649642 10.705347 189 V 4.874503 11.552504 Total kinetic energy from orbitals= 4.958562945392D+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 --- -528.9551 -6.1594 -0.0003 -0.0001 0.0001 2.3552 Low frequencies --- 12.7538 98.5147 123.2517 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5914236 5.1139814 9.0105558 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 -- -528.9550 98.5090 123.2474 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 7 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 11 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 12 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 15 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 16 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 17 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 18 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.05 0.01 0.02 19 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 23 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 4 5 6 A A A Frequencies -- 135.1223 172.9583 199.8774 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0263 0.4461 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 6 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 7 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 8 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 9 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 14 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 15 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 16 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 17 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 18 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 19 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 20 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 21 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 22 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 23 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.3123 278.3905 369.6467 Red. masses -- 6.9596 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 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 8 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 11 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 15 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 16 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 17 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 18 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 23 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 10 11 12 A A A Frequencies -- 507.8305 539.4906 592.9269 Red. masses -- 4.7183 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8417 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.11 0.03 0.01 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.04 -0.01 4 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.07 -0.16 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 7 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 8 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 9 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 10 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 11 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 13 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 14 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 15 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 16 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 17 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 18 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 19 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 20 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 595.6484 707.4187 745.6971 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6179 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 5 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 6 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 7 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 8 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 9 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 10 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 11 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 12 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 13 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 14 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 15 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 16 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 17 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 18 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 19 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 22 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 23 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 16 17 18 A A A Frequencies -- 782.9357 811.9936 834.9587 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 5 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 6 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 8 1 0.36 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 10 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 12 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 14 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 15 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 16 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 17 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 18 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 19 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 20 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 23 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 20 21 A A A Frequencies -- 840.1825 855.6426 875.7955 Red. masses -- 2.2424 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 5 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 6 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 7 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 8 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 9 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 10 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 11 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 12 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 13 6 0.11 0.14 0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 14 1 -0.08 0.41 0.35 0.13 -0.17 -0.17 -0.01 0.04 -0.05 15 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 16 6 0.11 -0.14 0.10 -0.04 -0.06 0.08 0.02 0.01 0.01 17 1 -0.08 -0.41 0.35 0.13 0.17 -0.17 0.01 0.04 0.05 18 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 23 24 A A A Frequencies -- 924.8136 948.4791 961.8780 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6382 48.5512 1.5840 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 3 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 5 1 0.22 -0.24 0.07 -0.22 0.04 0.11 -0.25 -0.10 0.20 6 1 -0.22 -0.24 -0.07 0.22 0.04 -0.11 -0.24 0.10 0.19 7 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 8 1 0.01 0.11 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 9 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 10 1 -0.01 0.11 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 11 1 0.05 0.11 -0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 12 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 13 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 14 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 15 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 16 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 17 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 18 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 19 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 20 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 23 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 25 26 27 A A A Frequencies -- 962.4823 1006.9276 1012.1109 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8717 19.5947 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 1 0.51 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 6 1 -0.52 0.13 0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 7 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 8 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 9 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 10 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 11 1 0.13 -0.11 0.01 -0.23 0.01 0.03 -0.49 0.00 0.33 12 1 -0.13 -0.11 -0.01 -0.23 -0.01 0.02 0.49 0.00 -0.33 13 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 14 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 15 1 0.06 0.07 0.12 0.04 0.12 0.00 0.01 0.05 0.06 16 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 17 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 18 1 -0.06 0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 19 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 23 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1022.2488 1053.6153 1071.0830 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1595 5.9490 97.2696 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 3 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 6 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 7 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 8 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 11 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 12 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 13 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 14 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 15 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 16 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 18 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 19 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 23 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.2423 1111.4626 1158.0979 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6334 0.6261 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 6 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 7 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 8 1 0.58 0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 9 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 11 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 13 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 15 1 0.05 0.01 0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 16 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 17 1 -0.01 -0.05 0.09 0.01 0.16 0.12 0.01 0.03 0.02 18 1 -0.05 0.01 -0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 19 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 20 8 0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 -0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 23 1 0.00 -0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 34 35 36 A A A Frequencies -- 1184.5132 1184.7506 1206.1416 Red. masses -- 1.1412 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1500 0.0218 208.1147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 2 6 0.02 0.00 0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 3 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 -0.01 0.00 5 1 -0.18 0.38 -0.16 -0.16 0.35 -0.14 -0.10 0.23 -0.09 6 1 -0.17 -0.37 -0.15 0.17 0.37 0.15 -0.10 -0.23 -0.09 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 8 1 0.00 -0.03 0.05 0.00 0.00 0.00 -0.31 0.31 -0.18 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 1 0.00 0.03 0.05 0.00 -0.01 -0.01 -0.31 -0.31 -0.18 11 1 0.18 0.02 0.36 -0.30 -0.05 -0.46 0.10 0.00 0.18 12 1 0.19 -0.02 0.38 0.29 -0.05 0.45 0.10 0.00 0.18 13 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 14 1 -0.06 0.28 -0.19 0.01 -0.07 0.04 0.02 -0.01 0.02 15 1 0.02 -0.03 0.05 0.01 -0.10 0.04 -0.07 0.27 -0.20 16 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 17 1 -0.06 -0.29 -0.19 -0.01 -0.05 -0.03 0.02 0.01 0.02 18 1 0.02 0.02 0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 21 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 23 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 37 38 39 A A A Frequencies -- 1207.9847 1236.3025 1298.8935 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1261 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 7 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 8 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 9 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 10 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 11 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 12 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 15 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 17 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 19 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 23 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 40 41 42 A A A Frequencies -- 1307.2531 1318.6896 1371.3462 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 7 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 13 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 14 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 15 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.19 16 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 17 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 18 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.18 19 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 23 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 43 44 45 A A A Frequencies -- 1403.4339 1453.8150 1464.4747 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0211 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 6 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 8 1 0.01 0.00 -0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 10 1 -0.01 0.00 0.01 0.39 0.15 0.17 0.10 0.14 0.05 11 1 0.21 0.05 0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 12 1 -0.21 0.05 -0.30 0.04 0.03 0.27 0.01 0.00 0.00 13 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 14 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 15 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 16 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 17 1 0.01 0.24 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 18 1 0.07 0.16 0.11 0.02 0.24 0.17 0.02 -0.02 0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 23 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 46 47 48 A A A Frequencies -- 1482.7938 1521.1311 1540.2698 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0691 1.3317 6.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 5 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 6 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 7 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 8 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 9 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 10 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 11 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 14 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 15 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 16 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 17 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 18 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 23 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 49 50 51 A A A Frequencies -- 1559.5599 1583.0277 1601.6587 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0916 7.1359 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 7 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 9 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 11 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 13 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 14 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 15 1 -0.28 -0.09 -0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 16 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 17 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 18 1 -0.28 0.09 -0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 19 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3649 3020.9960 3036.2979 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5678 106.8178 72.4647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 14 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 15 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 16 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 17 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 18 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 0.00 -0.12 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 55 56 57 A A A Frequencies -- 3061.2320 3069.1603 3087.4344 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3350 7.6702 35.9458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 15 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 16 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 -0.02 -0.62 0.24 -0.18 0.60 -0.24 0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 23 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 58 59 60 A A A Frequencies -- 3153.4977 3159.2626 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9099 5.8045 49.5665 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 6 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8105 3290.8778 3307.6182 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7643 0.0867 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.43 0.53 0.17 0.43 0.53 9 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864171782.116981902.47260 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 509181.6 (Joules/Mol) 121.69731 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.33 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 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 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431389D-73 -73.365131 -168.929458 Total V=0 0.691053D+16 15.839512 36.471823 Vib (Bot) 0.913337D-87 -87.039369 -200.415554 Vib (Bot) 1 0.208394D+01 0.318884 0.734258 Vib (Bot) 2 0.165684D+01 0.219282 0.504915 Vib (Bot) 3 0.150677D+01 0.178048 0.409971 Vib (Bot) 4 0.116404D+01 0.065967 0.151895 Vib (Bot) 5 0.997635D+00 -0.001028 -0.002368 Vib (Bot) 6 0.800994D+00 -0.096371 -0.221902 Vib (Bot) 7 0.691204D+00 -0.160394 -0.369320 Vib (Bot) 8 0.492641D+00 -0.307470 -0.707975 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224800 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146310D+03 2.165274 4.985727 Vib (V=0) 1 0.264308D+01 0.422110 0.971944 Vib (V=0) 2 0.223065D+01 0.348431 0.802291 Vib (V=0) 3 0.208757D+01 0.319640 0.735999 Vib (V=0) 4 0.176688D+01 0.247207 0.569215 Vib (V=0) 5 0.161592D+01 0.208420 0.479904 Vib (V=0) 6 0.144424D+01 0.159640 0.367584 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 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 13.370325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000601 0.000011382 -0.000003229 2 6 0.000009406 0.000009859 -0.000001308 3 6 0.000015597 -0.000008285 -0.000003075 4 6 -0.000004243 -0.000011944 -0.000004270 5 1 0.000000223 0.000000747 -0.000001097 6 1 0.000000007 -0.000001001 -0.000000824 7 6 0.000001612 -0.000030095 0.000013315 8 1 0.000001579 -0.000002038 -0.000000790 9 6 -0.000007447 0.000031126 0.000016389 10 1 0.000003883 0.000001859 -0.000002645 11 1 -0.000003480 0.000000437 -0.000003323 12 1 -0.000001706 -0.000000288 -0.000004417 13 6 -0.000006956 0.000005761 0.000012899 14 1 0.000008755 0.000005134 -0.000009431 15 1 0.000003536 -0.000001413 0.000001073 16 6 -0.000006842 -0.000006059 0.000011065 17 1 0.000009729 -0.000005348 -0.000008845 18 1 0.000003407 0.000001233 0.000001289 19 8 0.000013511 0.000051778 0.000017597 20 8 0.000015166 -0.000052291 0.000016794 21 6 -0.000045015 -0.000000146 -0.000039660 22 1 -0.000001108 -0.000000375 -0.000003359 23 1 -0.000010217 -0.000000033 -0.000004146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052291 RMS 0.000014406 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044145 RMS 0.000006101 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56543 0.56533 -0.16958 0.16958 0.14496 D67 D56 D54 R13 D3 1 -0.14495 -0.11838 0.11838 -0.11437 -0.11052 Angle between quadratic step and forces= 82.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026512 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 2.62035 0.00000 0.00000 -0.00005 -0.00005 2.62029 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37545 -0.00001 0.00000 0.00045 0.00045 4.37589 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R7 2.62032 0.00001 0.00000 -0.00003 -0.00003 2.62029 R8 4.37583 -0.00001 0.00000 0.00007 0.00007 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86314 0.00000 0.00000 0.00002 0.00002 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R13 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R14 2.63225 -0.00002 0.00000 -0.00005 -0.00005 2.63220 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63221 -0.00002 0.00000 -0.00001 -0.00001 2.63220 R17 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R18 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R19 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R20 4.44352 0.00000 0.00000 -0.00236 -0.00236 4.44115 R21 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R22 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R23 4.44353 -0.00001 0.00000 -0.00237 -0.00237 4.44116 R24 2.69196 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R25 2.69197 -0.00004 0.00000 -0.00018 -0.00018 2.69179 R26 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R27 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 A1 2.06739 0.00000 0.00000 0.00002 0.00002 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72741 0.00000 0.00000 -0.00007 -0.00007 1.72734 A5 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A6 2.09866 0.00000 0.00000 0.00012 0.00012 2.09878 A7 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A8 1.63594 0.00000 0.00000 -0.00015 -0.00015 1.63579 A9 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A10 1.72733 0.00000 0.00000 0.00001 0.00001 1.72734 A11 2.08086 0.00000 0.00000 -0.00005 -0.00005 2.08081 A12 2.09870 0.00000 0.00000 0.00008 0.00008 2.09878 A13 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A14 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63578 A15 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A16 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A17 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54423 0.00000 0.00000 -0.00010 -0.00010 1.54414 A20 1.86436 0.00000 0.00000 -0.00006 -0.00006 1.86430 A21 1.86557 0.00001 0.00000 0.00001 0.00001 1.86557 A22 2.21842 0.00000 0.00000 0.00012 0.00012 2.21853 A23 1.99450 0.00000 0.00000 0.00002 0.00002 1.99452 A24 1.90231 -0.00001 0.00000 -0.00003 -0.00003 1.90228 A25 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A26 1.54411 0.00000 0.00000 0.00003 0.00003 1.54413 A27 1.86555 0.00001 0.00000 0.00003 0.00003 1.86557 A28 2.21848 0.00000 0.00000 0.00005 0.00005 2.21853 A29 1.90235 -0.00001 0.00000 -0.00007 -0.00007 1.90228 A30 1.99455 0.00000 0.00000 -0.00002 -0.00002 1.99452 A31 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A32 1.87941 0.00000 0.00000 0.00006 0.00006 1.87947 A33 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84425 0.00000 0.00000 0.00003 0.00003 1.84427 A35 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A36 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A37 2.15586 -0.00001 0.00000 -0.00018 -0.00018 2.15568 A38 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A40 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A41 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A42 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84426 0.00000 0.00000 0.00002 0.00002 1.84427 A44 2.15583 -0.00001 0.00000 -0.00015 -0.00015 2.15568 A45 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A46 1.86546 0.00001 0.00000 -0.00001 -0.00001 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A49 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 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 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05486 0.00001 0.00000 0.00067 0.00067 1.05553 A54 1.82353 0.00000 0.00000 0.00045 0.00045 1.82398 A55 1.82355 0.00000 0.00000 0.00043 0.00043 1.82398 D1 -1.13880 0.00000 0.00000 -0.00003 -0.00003 -1.13883 D2 -2.99635 0.00000 0.00000 0.00005 0.00005 -2.99630 D3 0.60115 0.00000 0.00000 -0.00023 -0.00023 0.60093 D4 1.75995 0.00000 0.00000 -0.00002 -0.00002 1.75993 D5 -0.09760 0.00000 0.00000 0.00006 0.00006 -0.09754 D6 -2.78328 0.00000 0.00000 -0.00022 -0.00022 -2.78350 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 2.90001 0.00000 0.00000 0.00001 0.00001 2.90002 D9 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25614 0.00000 0.00000 -0.00007 -0.00007 -1.25621 D12 0.98651 0.00000 0.00000 0.00000 0.00000 0.98652 D13 3.02086 -0.00001 0.00000 -0.00006 -0.00006 3.02080 D14 0.87116 0.00000 0.00000 -0.00014 -0.00014 0.87103 D15 3.11382 0.00000 0.00000 -0.00006 -0.00006 3.11376 D16 -1.13502 -0.00001 0.00000 -0.00012 -0.00012 -1.13514 D17 2.90786 0.00000 0.00000 -0.00014 -0.00014 2.90771 D18 -1.13267 0.00000 0.00000 -0.00007 -0.00007 -1.13274 D19 0.90167 -0.00001 0.00000 -0.00013 -0.00013 0.90154 D20 -0.56945 0.00000 0.00000 0.00024 0.00024 -0.56921 D21 -2.75033 0.00000 0.00000 0.00029 0.00029 -2.75004 D22 1.53568 0.00000 0.00000 0.00029 0.00029 1.53597 D23 1.22210 0.00000 0.00000 0.00009 0.00009 1.22219 D24 -0.95878 0.00000 0.00000 0.00014 0.00014 -0.95864 D25 -2.95595 0.00000 0.00000 0.00014 0.00014 -2.95582 D26 3.01201 0.00000 0.00000 -0.00001 -0.00001 3.01200 D27 0.83113 0.00000 0.00000 0.00004 0.00004 0.83118 D28 -1.16604 0.00000 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:32:20 2017.