Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4696. 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 19-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts o ptimsed endo before 3 2 - Copy.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=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=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 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=2,8=2,9=2,10=2,28=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=3/3(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=1,70=5,71=1,74=-5,116=1/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.4017 0.76143 -0.51595 C 1.30353 1.35731 0.29687 C 1.30337 -1.3572 0.29698 C 2.40177 -0.76153 -0.51565 H 2.3523 1.1441 -1.56998 H 3.37634 1.12965 -0.0886 H 2.35284 -1.14459 -1.56954 H 3.37629 -1.12943 -0.08776 C -0.27735 0.70431 -1.02614 H 0.14216 1.34907 -1.80254 C -0.27727 -0.7042 -1.02621 H 0.14227 -1.34883 -1.8027 H 1.15322 -2.44421 0.19175 H 1.15347 2.44433 0.19162 C 0.84599 -0.69849 1.43606 H 0.34875 -1.2542 2.24559 C 0.84615 0.69874 1.43602 H 0.34933 1.2546 2.2457 C -1.46704 1.13957 -0.24322 C -1.46688 -1.13966 -0.24328 O -1.94969 2.21948 0.05783 O -1.94932 -2.21965 0.05782 O -2.15484 -0.0001 0.21855 Add virtual bond connecting atoms C9 and C2 Dist= 4.09D+00. Add virtual bond connecting atoms H10 and H5 Dist= 4.22D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.09D+00. Add virtual bond connecting atoms H12 and H7 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1224 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1261 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.1624 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.393 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.1623 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.393 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.2318 calculate D2E/DX2 analytically ! ! R15 R(7,12) 2.2322 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.4085 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(11,20) 1.4892 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.1006 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.3972 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.1006 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.409 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.5595 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.0828 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.4567 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.9448 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.0782 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.4382 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 94.8333 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.2592 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 119.9231 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 98.0386 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 96.7489 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 119.9707 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 94.8398 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 116.2571 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 119.9192 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 98.0367 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 96.7516 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 119.9738 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.5601 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.9434 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.0763 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.0836 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.4572 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.4397 calculate D2E/DX2 analytically ! ! A25 A(1,5,10) 99.9474 calculate D2E/DX2 analytically ! ! A26 A(4,7,12) 99.9322 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 88.6174 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 107.5759 calculate D2E/DX2 analytically ! ! A29 A(2,9,19) 100.0275 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 126.1487 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 120.5092 calculate D2E/DX2 analytically ! ! A32 A(11,9,19) 106.9982 calculate D2E/DX2 analytically ! ! A33 A(5,10,9) 104.5904 calculate D2E/DX2 analytically ! ! A34 A(3,11,9) 107.5778 calculate D2E/DX2 analytically ! ! A35 A(3,11,12) 88.6265 calculate D2E/DX2 analytically ! ! A36 A(3,11,20) 100.0151 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 126.1479 calculate D2E/DX2 analytically ! ! A38 A(9,11,20) 106.9982 calculate D2E/DX2 analytically ! ! A39 A(12,11,20) 120.5098 calculate D2E/DX2 analytically ! ! A40 A(7,12,11) 104.5943 calculate D2E/DX2 analytically ! ! A41 A(3,15,16) 120.731 calculate D2E/DX2 analytically ! ! A42 A(3,15,17) 118.2159 calculate D2E/DX2 analytically ! ! A43 A(16,15,17) 120.3289 calculate D2E/DX2 analytically ! ! A44 A(2,17,15) 118.2172 calculate D2E/DX2 analytically ! ! A45 A(2,17,18) 120.7316 calculate D2E/DX2 analytically ! ! A46 A(15,17,18) 120.3292 calculate D2E/DX2 analytically ! ! A47 A(9,19,21) 134.7615 calculate D2E/DX2 analytically ! ! A48 A(9,19,23) 109.018 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 116.2183 calculate D2E/DX2 analytically ! ! A50 A(11,20,22) 134.7617 calculate D2E/DX2 analytically ! ! A51 A(11,20,23) 109.018 calculate D2E/DX2 analytically ! ! A52 A(22,20,23) 116.2182 calculate D2E/DX2 analytically ! ! A53 A(19,23,20) 107.9648 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -68.4501 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.8821 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 32.1962 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 55.3052 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -46.1268 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 155.9515 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 170.8247 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 69.3927 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -88.529 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0221 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.853 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.7855 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.8084 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0225 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.3841 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.83 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.3391 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0224 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,10) -33.7895 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,10) 92.042 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,10) -149.9499 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -64.28 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 63.4038 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,19) 174.9606 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) 53.1304 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,11) -179.1858 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,19) -67.6291 calculate D2E/DX2 analytically ! ! D28 D(17,2,9,10) 174.7816 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,11) -57.5346 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,19) 54.0222 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -33.6769 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 156.0267 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,15) 65.8787 calculate D2E/DX2 analytically ! ! D34 D(9,2,17,18) -104.4176 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) 169.2225 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) -1.0738 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 68.4243 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -55.3303 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -170.8523 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 169.8572 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 46.1026 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -69.4194 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -32.2283 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -155.9829 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 88.4951 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -63.4187 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 64.2682 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,20) -174.971 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) 179.1722 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) -53.141 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,20) 67.6198 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 57.5175 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -174.7957 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,20) -54.0349 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -156.0399 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 33.6781 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) 104.396 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,17) -65.886 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) 1.0519 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) -169.2301 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,12) -92.0173 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,12) 33.8146 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,12) 149.9768 calculate D2E/DX2 analytically ! ! D64 D(1,5,10,9) -20.1535 calculate D2E/DX2 analytically ! ! D65 D(4,7,12,11) 20.1114 calculate D2E/DX2 analytically ! ! D66 D(2,9,10,5) 38.8051 calculate D2E/DX2 analytically ! ! D67 D(11,9,10,5) -72.0764 calculate D2E/DX2 analytically ! ! D68 D(19,9,10,5) 139.6376 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,3) 0.0107 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,12) -101.5425 calculate D2E/DX2 analytically ! ! D71 D(2,9,11,20) 106.7251 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,3) 101.5506 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,12) -0.0026 calculate D2E/DX2 analytically ! ! D74 D(10,9,11,20) -151.735 calculate D2E/DX2 analytically ! ! D75 D(19,9,11,3) -106.7169 calculate D2E/DX2 analytically ! ! D76 D(19,9,11,12) 151.73 calculate D2E/DX2 analytically ! ! D77 D(19,9,11,20) -0.0024 calculate D2E/DX2 analytically ! ! D78 D(2,9,19,21) 68.9093 calculate D2E/DX2 analytically ! ! D79 D(2,9,19,23) -111.6778 calculate D2E/DX2 analytically ! ! D80 D(10,9,19,21) -25.4352 calculate D2E/DX2 analytically ! ! D81 D(10,9,19,23) 153.9777 calculate D2E/DX2 analytically ! ! D82 D(11,9,19,21) -179.084 calculate D2E/DX2 analytically ! ! D83 D(11,9,19,23) 0.3289 calculate D2E/DX2 analytically ! ! D84 D(3,11,12,7) -38.7831 calculate D2E/DX2 analytically ! ! D85 D(9,11,12,7) 72.1078 calculate D2E/DX2 analytically ! ! D86 D(20,11,12,7) -139.6067 calculate D2E/DX2 analytically ! ! D87 D(3,11,20,22) -68.9016 calculate D2E/DX2 analytically ! ! D88 D(3,11,20,23) 111.679 calculate D2E/DX2 analytically ! ! D89 D(9,11,20,22) 179.0946 calculate D2E/DX2 analytically ! ! D90 D(9,11,20,23) -0.3248 calculate D2E/DX2 analytically ! ! D91 D(12,11,20,22) 25.4463 calculate D2E/DX2 analytically ! ! D92 D(12,11,20,23) -153.973 calculate D2E/DX2 analytically ! ! D93 D(3,15,17,2) 0.0068 calculate D2E/DX2 analytically ! ! D94 D(3,15,17,18) 170.3436 calculate D2E/DX2 analytically ! ! D95 D(16,15,17,2) -170.3157 calculate D2E/DX2 analytically ! ! D96 D(16,15,17,18) 0.0211 calculate D2E/DX2 analytically ! ! D97 D(9,19,23,20) -0.5323 calculate D2E/DX2 analytically ! ! D98 D(21,19,23,20) 179.003 calculate D2E/DX2 analytically ! ! D99 D(11,20,23,19) 0.5308 calculate D2E/DX2 analytically ! ! D100 D(22,20,23,19) -179.0096 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 2.401697 0.761432 -0.515954 2 6 0 1.303532 1.357312 0.296874 3 6 0 1.303370 -1.357203 0.296985 4 6 0 2.401774 -0.761526 -0.515649 5 1 0 2.352305 1.144096 -1.569983 6 1 0 3.376336 1.129648 -0.088597 7 1 0 2.352835 -1.144586 -1.569540 8 1 0 3.376285 -1.129433 -0.087762 9 6 0 -0.277350 0.704314 -1.026144 10 1 0 0.142155 1.349075 -1.802542 11 6 0 -0.277274 -0.704197 -1.026212 12 1 0 0.142270 -1.348826 -1.802702 13 1 0 1.153225 -2.444213 0.191754 14 1 0 1.153471 2.444333 0.191622 15 6 0 0.845994 -0.698494 1.436061 16 1 0 0.348745 -1.254196 2.245587 17 6 0 0.846150 0.698740 1.436024 18 1 0 0.349328 1.254598 2.245700 19 6 0 -1.467039 1.139572 -0.243222 20 6 0 -1.466883 -1.139661 -0.243283 21 8 0 -1.949689 2.219481 0.057830 22 8 0 -1.949318 -2.219654 0.057820 23 8 0 -2.154841 -0.000105 0.218548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490546 0.000000 3 C 2.521072 2.714515 0.000000 4 C 1.522958 2.521072 1.490535 0.000000 5 H 1.122430 2.151869 3.292770 2.178409 0.000000 6 H 1.126117 2.120597 3.260413 2.169951 1.800932 7 H 2.178379 3.293028 2.151859 1.122415 2.288683 8 H 2.169917 3.260084 2.120586 1.126106 2.900767 9 C 2.727791 2.162399 2.915338 3.096287 2.721075 10 H 2.665739 2.399253 3.616680 3.349120 2.231784 11 C 3.096016 2.915360 2.162337 2.727867 3.259840 12 H 3.348719 3.616619 2.399355 2.665855 3.339622 13 H 3.512220 3.805947 1.102364 2.211499 4.173424 14 H 2.211535 1.102366 3.805949 3.512268 2.496211 15 C 2.891705 2.394458 1.393049 2.496717 3.834112 16 H 3.987916 3.395449 2.172319 3.475928 4.932001 17 C 2.496773 1.393047 2.394444 2.891603 3.391596 18 H 3.475940 2.172321 3.395466 3.987774 4.310866 19 C 3.896728 2.831110 3.768405 4.319271 4.043229 20 C 4.319076 3.768534 2.830816 3.896624 4.643477 21 O 4.624899 3.374008 4.840688 5.305705 4.723704 22 O 5.305414 4.840751 3.373573 4.624608 5.698115 23 O 4.677763 3.716054 3.715789 4.677771 4.982208 6 7 8 9 10 6 H 0.000000 7 H 2.900498 0.000000 8 H 2.259081 1.800929 0.000000 9 C 3.795961 3.260611 4.194310 0.000000 10 H 3.666836 3.340620 4.420754 1.092930 0.000000 11 C 4.194159 2.721511 3.796051 1.408511 2.234845 12 H 4.420427 2.232191 3.667153 2.234839 2.697901 13 H 4.218210 2.496047 2.597840 3.666475 4.403239 14 H 2.597700 4.173788 4.217909 2.560834 2.489788 15 C 3.474092 3.391638 2.984982 3.048315 3.895700 16 H 4.505267 4.310868 3.824406 3.864192 4.817370 17 C 2.985296 3.834236 3.473575 2.706391 3.377404 18 H 3.824569 4.932158 4.504566 3.376462 4.054640 19 C 4.845853 4.644130 5.350733 1.489220 2.250528 20 C 5.350744 4.043419 4.845676 2.329830 3.348747 21 O 5.438356 5.698859 6.293045 2.503488 2.931622 22 O 6.293000 4.723620 5.437998 3.538367 4.535530 23 O 5.653724 4.982593 5.653544 2.360177 3.343842 11 12 13 14 15 11 C 0.000000 12 H 1.092931 0.000000 13 H 2.560747 2.489931 0.000000 14 H 3.666523 4.403170 4.888546 0.000000 15 C 2.706391 3.377535 2.165692 3.394191 0.000000 16 H 3.376251 4.054655 2.506303 4.306445 1.100633 17 C 3.048429 3.895808 3.394209 2.165659 1.397234 18 H 3.864572 4.817701 4.306523 2.506262 2.171811 19 C 2.329828 3.348727 4.460774 2.959488 3.398323 20 C 1.489221 2.250536 2.959067 4.460988 2.892097 21 O 3.538363 4.535492 5.603218 3.114171 4.269654 22 O 2.503491 2.931658 3.113541 5.603390 3.468032 23 O 2.360176 3.343832 4.113110 4.113506 3.312868 16 17 18 19 20 16 H 0.000000 17 C 2.171810 0.000000 18 H 2.508794 1.100630 0.000000 19 C 3.901457 2.892239 3.083367 0.000000 20 C 3.082872 3.398516 3.902068 2.279233 0.000000 21 O 4.704839 3.468254 3.317114 1.220568 3.406994 22 O 3.316554 4.269790 4.705424 3.406996 1.220570 23 O 3.456816 3.313092 3.457525 1.408959 1.408957 21 22 23 21 O 0.000000 22 O 4.439135 0.000000 23 O 2.234833 2.234832 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.401697 -0.761432 -0.515954 2 6 0 -1.303532 -1.357312 0.296874 3 6 0 -1.303370 1.357203 0.296985 4 6 0 -2.401774 0.761526 -0.515649 5 1 0 -2.352305 -1.144096 -1.569983 6 1 0 -3.376336 -1.129648 -0.088597 7 1 0 -2.352835 1.144586 -1.569540 8 1 0 -3.376285 1.129433 -0.087762 9 6 0 0.277350 -0.704314 -1.026144 10 1 0 -0.142155 -1.349075 -1.802542 11 6 0 0.277274 0.704197 -1.026212 12 1 0 -0.142270 1.348826 -1.802702 13 1 0 -1.153225 2.444213 0.191754 14 1 0 -1.153471 -2.444333 0.191622 15 6 0 -0.845994 0.698494 1.436061 16 1 0 -0.348745 1.254196 2.245587 17 6 0 -0.846150 -0.698740 1.436024 18 1 0 -0.349328 -1.254598 2.245700 19 6 0 1.467039 -1.139572 -0.243222 20 6 0 1.466883 1.139661 -0.243283 21 8 0 1.949689 -2.219481 0.057830 22 8 0 1.949318 2.219654 0.057820 23 8 0 2.154841 0.000105 0.218548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578036 0.8581048 0.6509574 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.5147536769 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= 215 RedAO= T EigKep= 7.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed endo before 3 2 - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 0.000000 0.000000 1.000000 Ang= 180.00 deg. 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. Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -612.671566561 A.U. after 21 cycles NFock= 21 Conv=0.37D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.93D-02 2.16D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.54D-07 1.12D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 2.12D-09 6.20D-06. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.60D-12 1.83D-07. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.54D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 399 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) (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) (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 -- -19.19841 -19.14153 -19.14153 -10.32382 -10.32380 Alpha occ. eigenvalues -- -10.23793 -10.23791 -10.23271 -10.23220 -10.22243 Alpha occ. eigenvalues -- -10.22221 -10.21137 -10.21082 -1.11399 -1.04310 Alpha occ. eigenvalues -- -1.00115 -0.88518 -0.81590 -0.77803 -0.77768 Alpha occ. eigenvalues -- -0.68095 -0.64026 -0.62702 -0.60723 -0.57686 Alpha occ. eigenvalues -- -0.53904 -0.50093 -0.49577 -0.48873 -0.46702 Alpha occ. eigenvalues -- -0.46129 -0.45216 -0.43710 -0.43248 -0.42402 Alpha occ. eigenvalues -- -0.42108 -0.39534 -0.39228 -0.37645 -0.36893 Alpha occ. eigenvalues -- -0.36101 -0.34772 -0.30568 -0.29584 -0.26611 Alpha occ. eigenvalues -- -0.26136 -0.24773 Alpha virt. eigenvalues -- -0.06251 -0.05625 0.01074 0.04502 0.05223 Alpha virt. eigenvalues -- 0.08421 0.09717 0.09847 0.12428 0.13494 Alpha virt. eigenvalues -- 0.13558 0.14865 0.16614 0.16978 0.17183 Alpha virt. eigenvalues -- 0.19119 0.21459 0.21596 0.22229 0.25201 Alpha virt. eigenvalues -- 0.27489 0.28180 0.29997 0.31302 0.38225 Alpha virt. eigenvalues -- 0.39912 0.41625 0.44838 0.45190 0.46609 Alpha virt. eigenvalues -- 0.48350 0.50127 0.52746 0.53591 0.54225 Alpha virt. eigenvalues -- 0.55816 0.56412 0.57448 0.59502 0.61924 Alpha virt. eigenvalues -- 0.62183 0.64068 0.65037 0.65399 0.67186 Alpha virt. eigenvalues -- 0.69724 0.71830 0.73808 0.75506 0.77843 Alpha virt. eigenvalues -- 0.77930 0.78048 0.80656 0.81106 0.81905 Alpha virt. eigenvalues -- 0.82648 0.83118 0.83546 0.84204 0.85171 Alpha virt. eigenvalues -- 0.85876 0.86679 0.89546 0.89675 0.91168 Alpha virt. eigenvalues -- 0.93861 0.94791 0.98149 1.00028 1.02018 Alpha virt. eigenvalues -- 1.03844 1.05672 1.06832 1.07409 1.08326 Alpha virt. eigenvalues -- 1.13799 1.16528 1.18808 1.20713 1.23726 Alpha virt. eigenvalues -- 1.24798 1.34646 1.35164 1.35397 1.38805 Alpha virt. eigenvalues -- 1.41221 1.41818 1.42893 1.45460 1.49300 Alpha virt. eigenvalues -- 1.50455 1.53757 1.55061 1.63600 1.63895 Alpha virt. eigenvalues -- 1.67079 1.72683 1.74109 1.74498 1.75813 Alpha virt. eigenvalues -- 1.76638 1.79673 1.80884 1.81909 1.83504 Alpha virt. eigenvalues -- 1.83510 1.85629 1.86088 1.87627 1.90424 Alpha virt. eigenvalues -- 1.92789 1.94042 1.97983 1.99224 2.02164 Alpha virt. eigenvalues -- 2.03921 2.04557 2.06166 2.07397 2.11824 Alpha virt. eigenvalues -- 2.12717 2.14605 2.21586 2.21692 2.26784 Alpha virt. eigenvalues -- 2.26857 2.28631 2.30128 2.32533 2.34741 Alpha virt. eigenvalues -- 2.38047 2.39141 2.41983 2.42178 2.44308 Alpha virt. eigenvalues -- 2.52343 2.57024 2.58451 2.62080 2.64500 Alpha virt. eigenvalues -- 2.65603 2.66219 2.67683 2.68542 2.70080 Alpha virt. eigenvalues -- 2.71777 2.76369 2.81117 2.87461 2.91526 Alpha virt. eigenvalues -- 2.99012 3.02165 3.10647 3.13161 3.21274 Alpha virt. eigenvalues -- 4.03966 4.09917 4.12339 4.18837 4.23813 Alpha virt. eigenvalues -- 4.36258 4.41474 4.42521 4.52074 4.54427 Alpha virt. eigenvalues -- 4.56303 4.76866 4.93633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076323 0.373112 -0.034007 0.326607 0.364400 0.371554 2 C 0.373112 4.996275 -0.022788 -0.034014 -0.036348 -0.036548 3 C -0.034007 -0.022788 4.996316 0.373112 0.001792 0.001865 4 C 0.326607 -0.034014 0.373112 5.076298 -0.033348 -0.033671 5 H 0.364400 -0.036348 0.001792 -0.033348 0.596081 -0.033849 6 H 0.371554 -0.036548 0.001865 -0.033671 -0.033849 0.576387 7 H -0.033349 0.001796 -0.036341 0.364410 -0.011640 0.004484 8 H -0.033675 0.001861 -0.036553 0.371555 0.004487 -0.012931 9 C -0.019756 0.126069 -0.023928 -0.012850 -0.007596 0.002831 10 H -0.004230 -0.013893 0.001357 -0.000567 0.006167 0.000080 11 C -0.012854 -0.023933 0.126066 -0.019756 0.001529 0.000193 12 H -0.000568 0.001357 -0.013891 -0.004224 -0.000403 0.000019 13 H 0.005078 0.000205 0.365019 -0.045552 -0.000168 -0.000108 14 H -0.045552 0.365021 0.000205 0.005078 -0.001691 -0.001213 15 C -0.028825 -0.041436 0.524837 -0.032823 0.000720 0.001893 16 H -0.000099 0.005407 -0.046668 0.004942 0.000013 0.000003 17 C -0.032823 0.524853 -0.041445 -0.028818 0.003854 -0.005289 18 H 0.004942 -0.046669 0.005408 -0.000100 -0.000143 -0.000089 19 C 0.001277 -0.012064 0.000402 0.000132 0.000374 -0.000045 20 C 0.000131 0.000404 -0.012067 0.001277 -0.000031 0.000005 21 O 0.000091 -0.002204 0.000021 0.000000 0.000003 -0.000001 22 O 0.000000 0.000021 -0.002207 0.000091 0.000000 0.000000 23 O -0.000014 -0.001260 -0.001262 -0.000014 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033349 -0.033675 -0.019756 -0.004230 -0.012854 -0.000568 2 C 0.001796 0.001861 0.126069 -0.013893 -0.023933 0.001357 3 C -0.036341 -0.036553 -0.023928 0.001357 0.126066 -0.013891 4 C 0.364410 0.371555 -0.012850 -0.000567 -0.019756 -0.004224 5 H -0.011640 0.004487 -0.007596 0.006167 0.001529 -0.000403 6 H 0.004484 -0.012931 0.002831 0.000080 0.000193 0.000019 7 H 0.596054 -0.033845 0.001527 -0.000402 -0.007588 0.006163 8 H -0.033845 0.576388 0.000193 0.000019 0.002831 0.000080 9 C 0.001527 0.000193 5.427757 0.355223 0.360588 -0.028809 10 H -0.000402 0.000019 0.355223 0.520870 -0.028810 -0.002785 11 C -0.007588 0.002831 0.360588 -0.028810 5.427765 0.355229 12 H 0.006163 0.000080 -0.028809 -0.002785 0.355229 0.520862 13 H -0.001696 -0.001210 0.001804 -0.000056 -0.016992 -0.000487 14 H -0.000168 -0.000108 -0.016988 -0.000487 0.001804 -0.000056 15 C 0.003856 -0.005295 -0.039009 0.000961 -0.008376 0.000251 16 H -0.000143 -0.000089 0.000054 0.000009 0.000768 -0.000099 17 C 0.000720 0.001896 -0.008358 0.000250 -0.038991 0.000960 18 H 0.000013 0.000003 0.000769 -0.000099 0.000054 0.000009 19 C -0.000031 0.000005 0.303248 -0.023725 -0.026985 0.003186 20 C 0.000373 -0.000045 -0.026985 0.003185 0.303247 -0.023726 21 O 0.000000 0.000000 -0.066711 0.000168 0.002923 -0.000026 22 O 0.000003 -0.000001 0.002923 -0.000026 -0.066715 0.000168 23 O 0.000000 0.000000 -0.091170 0.002134 -0.091169 0.002134 13 14 15 16 17 18 1 C 0.005078 -0.045552 -0.028825 -0.000099 -0.032823 0.004942 2 C 0.000205 0.365021 -0.041436 0.005407 0.524853 -0.046669 3 C 0.365019 0.000205 0.524837 -0.046668 -0.041445 0.005408 4 C -0.045552 0.005078 -0.032823 0.004942 -0.028818 -0.000100 5 H -0.000168 -0.001691 0.000720 0.000013 0.003854 -0.000143 6 H -0.000108 -0.001213 0.001893 0.000003 -0.005289 -0.000089 7 H -0.001696 -0.000168 0.003856 -0.000143 0.000720 0.000013 8 H -0.001210 -0.000108 -0.005295 -0.000089 0.001896 0.000003 9 C 0.001804 -0.016988 -0.039009 0.000054 -0.008358 0.000769 10 H -0.000056 -0.000487 0.000961 0.000009 0.000250 -0.000099 11 C -0.016992 0.001804 -0.008376 0.000768 -0.038991 0.000054 12 H -0.000487 -0.000056 0.000251 -0.000099 0.000960 0.000009 13 H 0.555312 0.000000 -0.035902 -0.006020 0.006225 -0.000111 14 H 0.000000 0.555325 0.006225 -0.000111 -0.035905 -0.006021 15 C -0.035902 0.006225 4.902259 0.371825 0.542507 -0.043628 16 H -0.006020 -0.000111 0.371825 0.551761 -0.043625 -0.005981 17 C 0.006225 -0.035905 0.542507 -0.043625 4.902194 0.371825 18 H -0.000111 -0.006021 -0.043628 -0.005981 0.371825 0.551782 19 C -0.000036 -0.000021 -0.001311 -0.000083 -0.004643 0.001813 20 C -0.000021 -0.000036 -0.004644 0.001816 -0.001310 -0.000083 21 O 0.000000 0.002967 0.000150 0.000002 -0.002486 0.000359 22 O 0.002972 0.000000 -0.002490 0.000361 0.000151 0.000002 23 O 0.000080 0.000080 0.002520 -0.000332 0.002513 -0.000331 19 20 21 22 23 1 C 0.001277 0.000131 0.000091 0.000000 -0.000014 2 C -0.012064 0.000404 -0.002204 0.000021 -0.001260 3 C 0.000402 -0.012067 0.000021 -0.002207 -0.001262 4 C 0.000132 0.001277 0.000000 0.000091 -0.000014 5 H 0.000374 -0.000031 0.000003 0.000000 0.000000 6 H -0.000045 0.000005 -0.000001 0.000000 0.000000 7 H -0.000031 0.000373 0.000000 0.000003 0.000000 8 H 0.000005 -0.000045 0.000000 -0.000001 0.000000 9 C 0.303248 -0.026985 -0.066711 0.002923 -0.091170 10 H -0.023725 0.003185 0.000168 -0.000026 0.002134 11 C -0.026985 0.303247 0.002923 -0.066715 -0.091169 12 H 0.003186 -0.023726 -0.000026 0.000168 0.002134 13 H -0.000036 -0.000021 0.000000 0.002972 0.000080 14 H -0.000021 -0.000036 0.002967 0.000000 0.000080 15 C -0.001311 -0.004644 0.000150 -0.002490 0.002520 16 H -0.000083 0.001816 0.000002 0.000361 -0.000332 17 C -0.004643 -0.001310 -0.002486 0.000151 0.002513 18 H 0.001813 -0.000083 0.000359 0.000002 -0.000331 19 C 4.347848 -0.026907 0.598602 0.000584 0.219054 20 C -0.026907 4.347846 0.000584 0.598589 0.219053 21 O 0.598602 0.000584 8.012525 -0.000041 -0.078195 22 O 0.000584 0.598589 -0.000041 8.012552 -0.078194 23 O 0.219054 0.219053 -0.078195 -0.078194 8.345058 Mulliken charges: 1 1 C -0.277761 2 C -0.125224 3 C -0.125246 4 C -0.277762 5 H 0.145797 6 H 0.164430 7 H 0.145804 8 H 0.164434 9 C -0.240824 10 H 0.184656 11 C -0.240828 12 H 0.184655 13 H 0.171664 14 H 0.171652 15 C -0.114266 16 H 0.166291 17 C -0.114256 18 H 0.166277 19 C 0.619325 20 C 0.619342 21 O -0.468731 22 O -0.468743 23 O -0.450684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032466 2 C 0.046428 3 C 0.046418 4 C 0.032476 9 C -0.056168 11 C -0.056174 15 C 0.052025 17 C 0.052021 19 C 0.619325 20 C 0.619342 21 O -0.468731 22 O -0.468743 23 O -0.450684 APT charges: 1 1 C -0.992944 2 C -0.450369 3 C -0.450388 4 C -0.993012 5 H 0.409397 6 H 0.628398 7 H 0.409527 8 H 0.628327 9 C -0.565787 10 H 0.523638 11 C -0.565782 12 H 0.523653 13 H 0.506237 14 H 0.506255 15 C -0.510472 16 H 0.517340 17 C -0.510600 18 H 0.517471 19 C -0.425939 20 C -0.425855 21 O 0.397541 22 O 0.397447 23 O -0.074082 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044850 2 C 0.055886 3 C 0.055849 4 C 0.044842 9 C -0.042149 11 C -0.042129 15 C 0.006868 17 C 0.006872 19 C -0.425939 20 C -0.425855 21 O 0.397541 22 O 0.397447 23 O -0.074082 Electronic spatial extent (au): = 1899.7793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5284 Y= -0.0005 Z= -1.5906 Tot= 6.7193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4600 YY= -82.2001 ZZ= -69.3099 XY= 0.0012 XZ= -0.6204 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4700 YY= -4.2101 ZZ= 8.6801 XY= 0.0012 XZ= -0.6204 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4377 YYY= -0.0054 ZZZ= 1.9458 XYY= -27.9511 XXY= 0.0029 XXZ= -8.4517 XZZ= 8.4970 YZZ= -0.0004 YYZ= -1.8205 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.2720 YYYY= -838.6741 ZZZZ= -357.5796 XXXY= 0.0146 XXXZ= -7.6629 YYYX= 0.0015 YYYZ= -0.0021 ZZZX= 15.3183 ZZZY= -0.0069 XXYY= -393.0489 XXZZ= -278.4740 YYZZ= -179.0940 XXYZ= -0.0003 YYXZ= -0.8513 ZZXY= 0.0005 N-N= 8.175147536769D+02 E-N=-3.062181241970D+03 KE= 6.068796480151D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.283 0.001 225.961 -13.711 0.002 167.640 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 0.023794204 0.020329754 -0.014129061 2 6 -0.019288011 0.012894206 -0.007528013 3 6 -0.019285957 -0.012894550 -0.007527821 4 6 0.023803675 -0.020319250 -0.014114125 5 1 0.003634372 -0.002416239 0.015859617 6 1 -0.013872434 -0.003041183 -0.007572159 7 1 0.003626458 0.002419413 0.015853243 8 1 -0.013866407 0.003029902 -0.007575952 9 6 0.000713562 0.010379034 0.001300920 10 1 -0.007123100 -0.004847436 0.003319616 11 6 0.000716485 -0.010375018 0.001306549 12 1 -0.007118165 0.004844852 0.003323384 13 1 0.002236090 0.009139325 0.004303903 14 1 0.002242382 -0.009139473 0.004300421 15 6 0.002466114 0.003248865 0.021393923 16 1 0.002370503 0.004866927 -0.008299656 17 6 0.002479243 -0.003254267 0.021405275 18 1 0.002350357 -0.004866551 -0.008307988 19 6 -0.035755702 0.020578426 0.012654335 20 6 -0.035753839 -0.020584022 0.012662050 21 8 0.024720171 -0.015890606 -0.015462698 22 8 0.024714057 0.015895581 -0.015469808 23 8 0.032195942 0.000002309 -0.011695958 ------------------------------------------------------------------- Cartesian Forces: Max 0.035755702 RMS 0.013966684 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027650468 RMS 0.005994140 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 --- -0.02768 0.00074 0.00163 0.00521 0.00708 Eigenvalues --- 0.00837 0.00992 0.01411 0.01429 0.01496 Eigenvalues --- 0.01503 0.01656 0.02010 0.02179 0.02631 Eigenvalues --- 0.02869 0.02873 0.03232 0.03658 0.03815 Eigenvalues --- 0.03883 0.04027 0.04148 0.04425 0.04576 Eigenvalues --- 0.05128 0.05737 0.06038 0.07040 0.07280 Eigenvalues --- 0.07938 0.09271 0.10661 0.11613 0.11948 Eigenvalues --- 0.12504 0.13135 0.15144 0.16612 0.22757 Eigenvalues --- 0.23065 0.23265 0.24433 0.25526 0.25681 Eigenvalues --- 0.26148 0.27747 0.28193 0.28931 0.29241 Eigenvalues --- 0.31307 0.32626 0.32734 0.32937 0.33000 Eigenvalues --- 0.33374 0.33450 0.34109 0.40289 0.41606 Eigenvalues --- 0.43899 0.80584 0.81747 Eigenvectors required to have negative eigenvalues: R5 R9 D56 D31 D3 1 0.51370 0.51368 -0.15036 0.15035 -0.14414 D43 D55 D32 D74 D76 1 0.14412 -0.14223 0.14222 -0.13959 0.13956 RFO step: Lambda0=1.504476297D-03 Lambda=-2.09776818D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.02887055 RMS(Int)= 0.00071009 Iteration 2 RMS(Cart)= 0.00075204 RMS(Int)= 0.00018273 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00018273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81672 0.01093 0.00000 0.03510 0.03504 2.85177 R2 2.87797 0.01301 0.00000 0.04907 0.04915 2.92712 R3 2.12109 -0.01488 0.00000 -0.04525 -0.04531 2.07578 R4 2.12805 -0.01587 0.00000 -0.04741 -0.04741 2.08064 R5 4.08634 0.00073 0.00000 0.13884 0.13892 4.22526 R6 2.08317 -0.00973 0.00000 -0.02467 -0.02467 2.05850 R7 2.63248 0.01146 0.00000 -0.00260 -0.00269 2.62979 R8 2.81670 0.01093 0.00000 0.03511 0.03505 2.85176 R9 4.08622 0.00073 0.00000 0.13886 0.13894 4.22516 R10 2.08317 -0.00973 0.00000 -0.02467 -0.02467 2.05849 R11 2.63248 0.01145 0.00000 -0.00261 -0.00269 2.62979 R12 2.12106 -0.01487 0.00000 -0.04522 -0.04528 2.07577 R13 2.12803 -0.01587 0.00000 -0.04739 -0.04739 2.08065 R14 4.21746 0.00304 0.00000 0.05505 0.05507 4.27253 R15 4.21823 0.00304 0.00000 0.05502 0.05504 4.27327 R16 2.06534 -0.00735 0.00000 -0.01872 -0.01869 2.04665 R17 2.66170 0.00576 0.00000 -0.02258 -0.02255 2.63915 R18 2.81422 -0.00873 0.00000 -0.01696 -0.01698 2.79724 R19 2.06534 -0.00735 0.00000 -0.01872 -0.01869 2.04665 R20 2.81422 -0.00873 0.00000 -0.01695 -0.01697 2.79725 R21 2.07989 -0.00963 0.00000 -0.02315 -0.02315 2.05674 R22 2.64039 -0.00319 0.00000 0.00711 0.00692 2.64731 R23 2.07989 -0.00963 0.00000 -0.02315 -0.02315 2.05674 R24 2.30654 -0.02765 0.00000 -0.03309 -0.03309 2.27345 R25 2.66255 -0.00562 0.00000 -0.01705 -0.01699 2.64556 R26 2.30654 -0.02765 0.00000 -0.03309 -0.03309 2.27345 R27 2.66254 -0.00562 0.00000 -0.01705 -0.01699 2.64556 A1 1.98199 -0.00252 0.00000 -0.00887 -0.00894 1.97304 A2 1.92131 0.00037 0.00000 0.00288 0.00296 1.92427 A3 1.87547 0.00026 0.00000 -0.00316 -0.00315 1.87233 A4 1.91890 0.00153 0.00000 0.01065 0.01054 1.92944 A5 1.90377 0.00195 0.00000 0.00605 0.00616 1.90994 A6 1.85770 -0.00155 0.00000 -0.00787 -0.00790 1.84980 A7 1.65515 -0.00217 0.00000 -0.01855 -0.01873 1.63642 A8 2.02911 -0.00143 0.00000 0.00391 0.00391 2.03301 A9 2.09305 0.00082 0.00000 0.00328 0.00348 2.09653 A10 1.71110 0.00047 0.00000 0.00133 0.00158 1.71267 A11 1.68859 0.00436 0.00000 0.02100 0.02097 1.70956 A12 2.09388 -0.00047 0.00000 -0.00888 -0.00906 2.08482 A13 1.65527 -0.00217 0.00000 -0.01856 -0.01874 1.63653 A14 2.02907 -0.00143 0.00000 0.00395 0.00394 2.03301 A15 2.09299 0.00082 0.00000 0.00328 0.00348 2.09647 A16 1.71106 0.00047 0.00000 0.00133 0.00157 1.71264 A17 1.68863 0.00436 0.00000 0.02099 0.02096 1.70959 A18 2.09394 -0.00047 0.00000 -0.00891 -0.00909 2.08485 A19 1.98200 -0.00252 0.00000 -0.00887 -0.00895 1.97305 A20 1.91887 0.00153 0.00000 0.01066 0.01056 1.92943 A21 1.90374 0.00195 0.00000 0.00607 0.00618 1.90992 A22 1.92132 0.00037 0.00000 0.00288 0.00296 1.92428 A23 1.87548 0.00025 0.00000 -0.00318 -0.00317 1.87231 A24 1.85772 -0.00155 0.00000 -0.00788 -0.00790 1.84982 A25 1.74441 0.00201 0.00000 0.02239 0.02235 1.76676 A26 1.74415 0.00201 0.00000 0.02237 0.02233 1.76648 A27 1.54666 0.00039 0.00000 -0.00845 -0.00839 1.53828 A28 1.87755 0.00032 0.00000 -0.00385 -0.00386 1.87369 A29 1.74581 -0.00055 0.00000 -0.01340 -0.01338 1.73242 A30 2.20171 0.00101 0.00000 0.01171 0.01161 2.21332 A31 2.10328 -0.00287 0.00000 -0.00718 -0.00731 2.09598 A32 1.86747 0.00156 0.00000 0.00748 0.00733 1.87480 A33 1.82545 0.00031 0.00000 0.00545 0.00545 1.83089 A34 1.87759 0.00033 0.00000 -0.00383 -0.00384 1.87374 A35 1.54682 0.00039 0.00000 -0.00848 -0.00842 1.53841 A36 1.74559 -0.00055 0.00000 -0.01337 -0.01335 1.73225 A37 2.20170 0.00101 0.00000 0.01171 0.01160 2.21330 A38 1.86747 0.00156 0.00000 0.00747 0.00733 1.87480 A39 2.10329 -0.00287 0.00000 -0.00718 -0.00731 2.09599 A40 1.82551 0.00032 0.00000 0.00548 0.00547 1.83098 A41 2.10715 -0.00046 0.00000 -0.00722 -0.00745 2.09970 A42 2.06326 0.00023 0.00000 0.00576 0.00560 2.06886 A43 2.10014 -0.00019 0.00000 -0.00417 -0.00444 2.09569 A44 2.06328 0.00023 0.00000 0.00575 0.00560 2.06888 A45 2.10716 -0.00046 0.00000 -0.00724 -0.00746 2.09970 A46 2.10014 -0.00019 0.00000 -0.00417 -0.00443 2.09571 A47 2.35203 -0.01750 0.00000 -0.05800 -0.05788 2.29416 A48 1.90272 -0.00738 0.00000 -0.01903 -0.01948 1.88325 A49 2.02839 0.02489 0.00000 0.07721 0.07732 2.10571 A50 2.35203 -0.01750 0.00000 -0.05800 -0.05788 2.29416 A51 1.90272 -0.00738 0.00000 -0.01903 -0.01948 1.88324 A52 2.02839 0.02490 0.00000 0.07721 0.07732 2.10571 A53 1.88434 0.01161 0.00000 0.02256 0.02214 1.90649 D1 -1.19468 -0.00139 0.00000 -0.01596 -0.01570 -1.21038 D2 -2.96500 -0.00053 0.00000 -0.00854 -0.00842 -2.97342 D3 0.56193 0.00256 0.00000 -0.00192 -0.00181 0.56012 D4 0.96526 -0.00094 0.00000 -0.00625 -0.00615 0.95910 D5 -0.80506 -0.00008 0.00000 0.00118 0.00113 -0.80393 D6 2.72187 0.00301 0.00000 0.00780 0.00774 2.72961 D7 2.98145 -0.00244 0.00000 -0.01583 -0.01572 2.96574 D8 1.21113 -0.00158 0.00000 -0.00841 -0.00843 1.20270 D9 -1.54512 0.00151 0.00000 -0.00178 -0.00182 -1.54694 D10 0.00038 0.00000 0.00000 -0.00002 -0.00002 0.00036 D11 2.16164 -0.00018 0.00000 0.00548 0.00539 2.16703 D12 -2.09065 -0.00005 0.00000 0.00551 0.00549 -2.08516 D13 -2.16086 0.00017 0.00000 -0.00552 -0.00543 -2.16630 D14 0.00039 0.00000 0.00000 -0.00002 -0.00002 0.00037 D15 2.03129 0.00012 0.00000 0.00002 0.00008 2.03136 D16 2.09143 0.00005 0.00000 -0.00554 -0.00552 2.08591 D17 -2.03050 -0.00012 0.00000 -0.00004 -0.00010 -2.03060 D18 0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00039 D19 -0.58974 -0.00025 0.00000 -0.01780 -0.01784 -0.60758 D20 1.60644 -0.00213 0.00000 -0.01951 -0.01963 1.58680 D21 -2.61712 0.00011 0.00000 -0.01119 -0.01128 -2.62840 D22 -1.12190 0.00220 0.00000 0.00942 0.00936 -1.11254 D23 1.10661 0.00350 0.00000 0.01792 0.01780 1.12441 D24 3.05364 0.00509 0.00000 0.01939 0.01920 3.07283 D25 0.92730 0.00037 0.00000 0.00989 0.00987 0.93717 D26 -3.12738 0.00167 0.00000 0.01838 0.01832 -3.10907 D27 -1.18035 0.00326 0.00000 0.01986 0.01971 -1.16064 D28 3.05051 0.00103 0.00000 0.00602 0.00600 3.05651 D29 -1.00417 0.00233 0.00000 0.01451 0.01444 -0.98972 D30 0.94286 0.00393 0.00000 0.01599 0.01584 0.95870 D31 -0.58777 -0.00352 0.00000 -0.00258 -0.00265 -0.59043 D32 2.72318 -0.00076 0.00000 0.03543 0.03544 2.75862 D33 1.14980 -0.00326 0.00000 -0.01098 -0.01119 1.13861 D34 -1.82243 -0.00050 0.00000 0.02703 0.02690 -1.79553 D35 2.95349 -0.00012 0.00000 0.00134 0.00119 2.95468 D36 -0.01874 0.00264 0.00000 0.03935 0.03928 0.02054 D37 1.19423 0.00139 0.00000 0.01597 0.01571 1.20994 D38 -0.96570 0.00094 0.00000 0.00624 0.00615 -0.95955 D39 -2.98193 0.00244 0.00000 0.01585 0.01573 -2.96620 D40 2.96457 0.00053 0.00000 0.00855 0.00843 2.97300 D41 0.80464 0.00008 0.00000 -0.00118 -0.00113 0.80351 D42 -1.21160 0.00158 0.00000 0.00843 0.00845 -1.20314 D43 -0.56249 -0.00256 0.00000 0.00194 0.00183 -0.56066 D44 -2.72241 -0.00301 0.00000 -0.00779 -0.00773 -2.73015 D45 1.54453 -0.00151 0.00000 0.00182 0.00185 1.54638 D46 -1.10686 -0.00350 0.00000 -0.01789 -0.01778 -1.12464 D47 1.12169 -0.00220 0.00000 -0.00942 -0.00935 1.11234 D48 -3.05382 -0.00509 0.00000 -0.01938 -0.01919 -3.07301 D49 3.12714 -0.00167 0.00000 -0.01839 -0.01833 3.10882 D50 -0.92749 -0.00037 0.00000 -0.00992 -0.00990 -0.93738 D51 1.18019 -0.00327 0.00000 -0.01988 -0.01974 1.16045 D52 1.00387 -0.00233 0.00000 -0.01449 -0.01442 0.98945 D53 -3.05076 -0.00103 0.00000 -0.00601 -0.00599 -3.05675 D54 -0.94309 -0.00392 0.00000 -0.01598 -0.01583 -0.95892 D55 -2.72341 0.00077 0.00000 -0.03531 -0.03532 -2.75873 D56 0.58779 0.00353 0.00000 0.00261 0.00268 0.59047 D57 1.82205 0.00051 0.00000 -0.02690 -0.02677 1.79528 D58 -1.14993 0.00327 0.00000 0.01102 0.01123 -1.13870 D59 0.01836 -0.00263 0.00000 -0.03920 -0.03913 -0.02077 D60 -2.95362 0.00013 0.00000 -0.00128 -0.00113 -2.95476 D61 -1.60600 0.00213 0.00000 0.01950 0.01963 -1.58638 D62 0.59018 0.00025 0.00000 0.01779 0.01784 0.60801 D63 2.61759 -0.00012 0.00000 0.01115 0.01124 2.62883 D64 -0.35174 0.00089 0.00000 0.00064 0.00092 -0.35082 D65 0.35101 -0.00089 0.00000 -0.00062 -0.00090 0.35012 D66 0.67728 0.00030 0.00000 -0.01001 -0.00988 0.66740 D67 -1.25797 -0.00066 0.00000 -0.00157 -0.00132 -1.25929 D68 2.43714 -0.00036 0.00000 -0.03127 -0.03091 2.40623 D69 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00017 D70 -1.77225 -0.00125 0.00000 0.00879 0.00887 -1.76338 D71 1.86270 0.00018 0.00000 -0.01353 -0.01359 1.84911 D72 1.77239 0.00125 0.00000 -0.00880 -0.00888 1.76351 D73 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D74 -2.64828 0.00143 0.00000 -0.02231 -0.02246 -2.67073 D75 -1.86256 -0.00018 0.00000 0.01353 0.01360 -1.84896 D76 2.64819 -0.00143 0.00000 0.02234 0.02249 2.67068 D77 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D78 1.20269 -0.00099 0.00000 0.01545 0.01584 1.21854 D79 -1.94915 0.00103 0.00000 0.03900 0.03903 -1.91011 D80 -0.44393 -0.00048 0.00000 0.03512 0.03523 -0.40870 D81 2.68742 0.00154 0.00000 0.05867 0.05842 2.74584 D82 -3.12561 -0.00037 0.00000 0.00821 0.00851 -3.11710 D83 0.00574 0.00165 0.00000 0.03176 0.03169 0.03743 D84 -0.67689 -0.00031 0.00000 0.00997 0.00984 -0.66705 D85 1.25852 0.00066 0.00000 0.00154 0.00129 1.25981 D86 -2.43660 0.00035 0.00000 0.03121 0.03085 -2.40574 D87 -1.20256 0.00099 0.00000 -0.01550 -0.01590 -1.21846 D88 1.94917 -0.00103 0.00000 -0.03901 -0.03904 1.91012 D89 3.12579 0.00036 0.00000 -0.00830 -0.00860 3.11719 D90 -0.00567 -0.00166 0.00000 -0.03181 -0.03174 -0.03741 D91 0.44412 0.00048 0.00000 -0.03519 -0.03530 0.40882 D92 -2.68734 -0.00154 0.00000 -0.05870 -0.05844 -2.74578 D93 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D94 2.97306 -0.00278 0.00000 -0.03819 -0.03833 2.93473 D95 -2.97257 0.00277 0.00000 0.03805 0.03820 -2.93437 D96 0.00037 0.00000 0.00000 -0.00011 -0.00011 0.00025 D97 -0.00929 -0.00276 0.00000 -0.05181 -0.05240 -0.06169 D98 3.12419 -0.00140 0.00000 -0.03394 -0.03302 3.09117 D99 0.00926 0.00276 0.00000 0.05183 0.05242 0.06168 D100 -3.12431 0.00140 0.00000 0.03399 0.03307 -3.09124 Item Value Threshold Converged? Maximum Force 0.027650 0.000450 NO RMS Force 0.005994 0.000300 NO Maximum Displacement 0.131395 0.001800 NO RMS Displacement 0.028833 0.001200 NO Predicted change in Energy=-1.055339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408794 0.774440 -0.522277 2 6 0 1.310880 1.365326 0.327896 3 6 0 1.310743 -1.365223 0.328016 4 6 0 2.408886 -0.774526 -0.521982 5 1 0 2.343888 1.159801 -1.548867 6 1 0 3.366309 1.140861 -0.120822 7 1 0 2.344411 -1.160277 -1.548450 8 1 0 3.366296 -1.140665 -0.120016 9 6 0 -0.317646 0.698344 -1.051356 10 1 0 0.105708 1.347374 -1.807999 11 6 0 -0.317566 -0.698234 -1.051406 12 1 0 0.105840 -1.347145 -1.808126 13 1 0 1.154771 -2.439878 0.242104 14 1 0 1.155014 2.439994 0.241939 15 6 0 0.878658 -0.700331 1.471623 16 1 0 0.371615 -1.245674 2.265401 17 6 0 0.878788 0.700566 1.471578 18 1 0 0.372051 1.246066 2.265443 19 6 0 -1.491432 1.141353 -0.265821 20 6 0 -1.491295 -1.141430 -0.265882 21 8 0 -1.910941 2.239878 -0.011651 22 8 0 -1.910632 -2.240022 -0.011712 23 8 0 -2.136060 -0.000092 0.225581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509091 0.000000 3 C 2.550857 2.730549 0.000000 4 C 1.548966 2.550858 1.509086 0.000000 5 H 1.098454 2.152112 3.311468 2.190967 0.000000 6 H 1.101030 2.115779 3.272196 2.178599 1.756421 7 H 2.190960 3.311726 2.152114 1.098452 2.320078 8 H 2.178590 3.271903 2.115764 1.101030 2.894664 9 C 2.778343 2.235911 2.968607 3.143814 2.746675 10 H 2.699173 2.452511 3.656891 3.385399 2.260925 11 C 3.143531 2.968601 2.235860 2.778426 3.283763 12 H 3.384985 3.656803 2.452594 2.699274 3.370586 13 H 3.533935 3.809371 1.089308 2.220367 4.192763 14 H 2.220374 1.089309 3.809375 3.533965 2.501860 15 C 2.914087 2.400389 1.391623 2.514272 3.838014 16 H 4.000264 3.384297 2.156320 3.484532 4.921871 17 C 2.514326 1.391624 2.400376 2.913997 3.388289 18 H 3.484557 2.156319 3.384317 4.000154 4.294711 19 C 3.925831 2.873259 3.806277 4.353009 4.044283 20 C 4.352814 3.806387 2.873014 3.925763 4.652993 21 O 4.590028 3.355632 4.846790 5.292256 4.651147 22 O 5.291984 4.846855 3.355286 4.589803 5.658850 23 O 4.670641 3.708939 3.708709 4.670667 4.956203 6 7 8 9 10 6 H 0.000000 7 H 2.894414 0.000000 8 H 2.281527 1.756433 0.000000 9 C 3.825342 3.284528 4.221467 0.000000 10 H 3.677055 3.371568 4.435207 1.083041 0.000000 11 C 4.221279 2.747118 3.825450 1.396578 2.221735 12 H 4.434842 2.261316 3.677352 2.221726 2.694519 13 H 4.224253 2.501740 2.590352 3.699931 4.432464 14 H 2.590207 4.193103 4.223968 2.621962 2.548942 15 C 3.480557 3.388336 2.985891 3.122958 3.942902 16 H 4.511963 4.294727 3.830059 3.905787 4.836031 17 C 2.986195 3.838145 3.480086 2.792250 3.430982 18 H 3.830263 4.922039 4.511364 3.431740 4.083398 19 C 4.859905 4.653635 5.369020 1.480235 2.229712 20 C 5.369005 4.044499 4.859780 2.319309 3.335070 21 O 5.391579 5.659578 6.268097 2.448653 2.844346 22 O 6.268044 4.651108 5.391315 3.500351 4.490177 23 O 5.630083 4.956595 5.629943 2.329165 3.313101 11 12 13 14 15 11 C 0.000000 12 H 1.083043 0.000000 13 H 2.621883 2.549071 0.000000 14 H 3.699961 4.432375 4.879873 0.000000 15 C 2.792246 3.431088 2.148018 3.383805 0.000000 16 H 3.431599 4.083448 2.476528 4.276946 1.088382 17 C 3.123037 3.942972 3.383810 2.148004 1.400898 18 H 3.906068 4.836277 4.277002 2.476502 2.162236 19 C 2.319307 3.335056 4.481695 2.991315 3.468117 20 C 1.480240 2.229725 2.990933 4.481900 2.971560 21 O 3.500348 4.490151 5.600277 3.082926 4.315877 22 O 2.448660 2.844379 3.082379 5.600453 3.514409 23 O 2.329167 3.313099 4.096633 4.097005 3.336388 16 17 18 19 20 16 H 0.000000 17 C 2.162229 0.000000 18 H 2.491741 1.088382 0.000000 19 C 3.946635 2.971664 3.144969 0.000000 20 C 3.144629 3.468286 3.947126 2.282783 0.000000 21 O 4.748063 3.514546 3.374148 1.203058 3.416721 22 O 3.373814 4.316025 4.748567 3.416722 1.203058 23 O 3.464213 3.336576 3.464761 1.399970 1.399968 21 22 23 21 O 0.000000 22 O 4.479899 0.000000 23 O 2.263718 2.263716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.390387 -0.774440 -0.571680 2 6 0 -1.313326 -1.365329 0.304759 3 6 0 -1.313199 1.365220 0.304900 4 6 0 -2.390491 0.774526 -0.571377 5 1 0 -2.300704 -1.159794 -1.596405 6 1 0 -3.357318 -1.140866 -0.193471 7 1 0 -2.301243 1.160284 -1.595985 8 1 0 -3.357330 1.140660 -0.192650 9 6 0 0.348036 -0.698333 -1.034754 10 1 0 -0.056918 -1.347359 -1.801405 11 6 0 0.347954 0.698245 -1.034796 12 1 0 -0.057054 1.347160 -1.801517 13 1 0 -1.155201 2.439877 0.222787 14 1 0 -1.155426 -2.439996 0.222584 15 6 0 -0.908860 0.700322 1.458605 16 1 0 -0.421138 1.245661 2.264402 17 6 0 -0.908985 -0.700576 1.458548 18 1 0 -0.421568 -1.246080 2.264417 19 6 0 1.502508 -1.141344 -0.221100 20 6 0 1.502366 1.141439 -0.221149 21 8 0 1.915759 -2.239870 0.043121 22 8 0 1.915439 2.240030 0.043083 23 8 0 2.135076 0.000099 0.285735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328953 0.8528972 0.6482232 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0713894237 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= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed endo before 3 2 - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.000001 0.009370 0.000000 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.682051400 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004276012 0.003628472 -0.002173453 2 6 -0.006349437 0.001191077 -0.002517906 3 6 -0.006346276 -0.001192492 -0.002517573 4 6 0.004278392 -0.003626410 -0.002172686 5 1 0.001354997 0.000452918 0.002349459 6 1 -0.001574408 -0.000252787 -0.000872860 7 1 0.001352599 -0.000451460 0.002349056 8 1 -0.001574444 0.000250313 -0.000873985 9 6 0.000592072 0.001743111 -0.000638742 10 1 -0.002011846 -0.000937265 -0.000078031 11 6 0.000591150 -0.001741253 -0.000636362 12 1 -0.002008732 0.000935808 -0.000075272 13 1 0.000777507 0.001072418 0.001640201 14 1 0.000780592 -0.001072155 0.001639233 15 6 0.003549935 0.000460086 0.005231275 16 1 -0.000612713 0.000738375 -0.001717463 17 6 0.003558788 -0.000460643 0.005237420 18 1 -0.000623060 -0.000738810 -0.001722798 19 6 -0.006236559 0.001937104 0.001600745 20 6 -0.006235783 -0.001937357 0.001603155 21 8 0.002644201 0.000097164 -0.002954957 22 8 0.002642318 -0.000096627 -0.002958354 23 8 0.007174695 0.000000415 0.000259898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007174695 RMS 0.002632578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004797344 RMS 0.001046943 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 --- -0.02759 0.00074 0.00163 0.00521 0.00697 Eigenvalues --- 0.00834 0.00992 0.01411 0.01428 0.01496 Eigenvalues --- 0.01500 0.01656 0.02009 0.02170 0.02630 Eigenvalues --- 0.02868 0.02870 0.03231 0.03672 0.03815 Eigenvalues --- 0.03890 0.04022 0.04142 0.04424 0.04574 Eigenvalues --- 0.05126 0.05736 0.06040 0.06945 0.07278 Eigenvalues --- 0.07871 0.09235 0.10658 0.11604 0.11938 Eigenvalues --- 0.12496 0.13131 0.15142 0.16609 0.22664 Eigenvalues --- 0.23056 0.23262 0.24426 0.25523 0.25705 Eigenvalues --- 0.26206 0.27747 0.28360 0.28938 0.29236 Eigenvalues --- 0.31375 0.32606 0.32731 0.32937 0.33072 Eigenvalues --- 0.33374 0.33452 0.34092 0.40286 0.41594 Eigenvalues --- 0.43841 0.80583 0.82081 Eigenvectors required to have negative eigenvalues: R5 R9 D56 D31 D3 1 0.52009 0.52009 -0.14690 0.14689 -0.14016 D43 D55 D32 D74 D76 1 0.14014 -0.13963 0.13963 -0.13933 0.13930 RFO step: Lambda0=5.729224688D-05 Lambda=-2.47975210D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02064762 RMS(Int)= 0.00085284 Iteration 2 RMS(Cart)= 0.00098106 RMS(Int)= 0.00026571 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00026571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85177 0.00247 0.00000 0.01092 0.01076 2.86253 R2 2.92712 0.00317 0.00000 0.01679 0.01700 2.94412 R3 2.07578 -0.00173 0.00000 -0.00544 -0.00551 2.07027 R4 2.08064 -0.00177 0.00000 -0.00448 -0.00448 2.07617 R5 4.22526 0.00107 0.00000 0.04967 0.04976 4.27502 R6 2.05850 -0.00130 0.00000 -0.00330 -0.00330 2.05520 R7 2.62979 0.00229 0.00000 -0.00066 -0.00069 2.62910 R8 2.85176 0.00247 0.00000 0.01092 0.01077 2.86253 R9 4.22516 0.00107 0.00000 0.04981 0.04989 4.27505 R10 2.05849 -0.00130 0.00000 -0.00329 -0.00329 2.05520 R11 2.62979 0.00229 0.00000 -0.00066 -0.00069 2.62909 R12 2.07577 -0.00173 0.00000 -0.00544 -0.00550 2.07027 R13 2.08065 -0.00177 0.00000 -0.00448 -0.00448 2.07617 R14 4.27253 0.00127 0.00000 0.11188 0.11194 4.38447 R15 4.27327 0.00127 0.00000 0.11164 0.11170 4.38497 R16 2.04665 -0.00098 0.00000 -0.00272 -0.00272 2.04393 R17 2.63915 0.00145 0.00000 -0.00499 -0.00521 2.63394 R18 2.79724 -0.00051 0.00000 -0.00153 -0.00155 2.79568 R19 2.04665 -0.00098 0.00000 -0.00272 -0.00272 2.04393 R20 2.79725 -0.00051 0.00000 -0.00155 -0.00157 2.79568 R21 2.05674 -0.00133 0.00000 -0.00303 -0.00303 2.05371 R22 2.64731 -0.00056 0.00000 0.00281 0.00274 2.65005 R23 2.05674 -0.00133 0.00000 -0.00303 -0.00303 2.05371 R24 2.27345 -0.00146 0.00000 -0.00108 -0.00108 2.27237 R25 2.64556 -0.00036 0.00000 -0.00094 -0.00087 2.64469 R26 2.27345 -0.00146 0.00000 -0.00108 -0.00108 2.27237 R27 2.64556 -0.00036 0.00000 -0.00093 -0.00086 2.64470 A1 1.97304 -0.00061 0.00000 -0.00445 -0.00454 1.96850 A2 1.92427 0.00000 0.00000 0.00285 0.00260 1.92687 A3 1.87233 0.00007 0.00000 -0.00352 -0.00344 1.86889 A4 1.92944 0.00045 0.00000 0.00985 0.01018 1.93962 A5 1.90994 0.00044 0.00000 -0.00069 -0.00079 1.90915 A6 1.84980 -0.00033 0.00000 -0.00454 -0.00457 1.84523 A7 1.63642 -0.00045 0.00000 0.00592 0.00589 1.64231 A8 2.03301 -0.00016 0.00000 0.00311 0.00293 2.03594 A9 2.09653 -0.00008 0.00000 -0.00789 -0.00801 2.08853 A10 1.71267 0.00019 0.00000 0.00908 0.00914 1.72181 A11 1.70956 0.00152 0.00000 0.01777 0.01788 1.72744 A12 2.08482 -0.00027 0.00000 -0.00811 -0.00844 2.07639 A13 1.63653 -0.00045 0.00000 0.00586 0.00583 1.64236 A14 2.03301 -0.00016 0.00000 0.00313 0.00295 2.03596 A15 2.09647 -0.00008 0.00000 -0.00787 -0.00798 2.08848 A16 1.71264 0.00019 0.00000 0.00908 0.00914 1.72178 A17 1.70959 0.00152 0.00000 0.01775 0.01786 1.72745 A18 2.08485 -0.00027 0.00000 -0.00812 -0.00845 2.07640 A19 1.97305 -0.00061 0.00000 -0.00446 -0.00455 1.96850 A20 1.92943 0.00045 0.00000 0.00986 0.01019 1.93962 A21 1.90992 0.00044 0.00000 -0.00069 -0.00078 1.90914 A22 1.92428 0.00000 0.00000 0.00286 0.00261 1.92690 A23 1.87231 0.00007 0.00000 -0.00353 -0.00345 1.86886 A24 1.84982 -0.00033 0.00000 -0.00455 -0.00458 1.84524 A25 1.76676 0.00042 0.00000 -0.00417 -0.00425 1.76251 A26 1.76648 0.00042 0.00000 -0.00410 -0.00418 1.76229 A27 1.53828 0.00033 0.00000 0.01755 0.01761 1.55589 A28 1.87369 -0.00003 0.00000 -0.00280 -0.00281 1.87088 A29 1.73242 -0.00017 0.00000 -0.01685 -0.01683 1.71559 A30 2.21332 0.00022 0.00000 -0.00174 -0.00181 2.21152 A31 2.09598 -0.00065 0.00000 -0.00071 -0.00020 2.09578 A32 1.87480 0.00031 0.00000 0.00202 0.00156 1.87637 A33 1.83089 0.00000 0.00000 -0.01666 -0.01675 1.81414 A34 1.87374 -0.00002 0.00000 -0.00283 -0.00284 1.87091 A35 1.53841 0.00033 0.00000 0.01748 0.01754 1.55595 A36 1.73225 -0.00017 0.00000 -0.01677 -0.01676 1.71549 A37 2.21330 0.00022 0.00000 -0.00173 -0.00179 2.21151 A38 1.87480 0.00031 0.00000 0.00203 0.00157 1.87637 A39 2.09599 -0.00065 0.00000 -0.00071 -0.00021 2.09578 A40 1.83098 0.00000 0.00000 -0.01665 -0.01674 1.81424 A41 2.09970 -0.00022 0.00000 -0.00374 -0.00413 2.09558 A42 2.06886 0.00006 0.00000 -0.00004 -0.00013 2.06873 A43 2.09569 -0.00006 0.00000 -0.00436 -0.00477 2.09092 A44 2.06888 0.00006 0.00000 -0.00005 -0.00014 2.06874 A45 2.09970 -0.00022 0.00000 -0.00374 -0.00414 2.09556 A46 2.09571 -0.00006 0.00000 -0.00437 -0.00479 2.09092 A47 2.29416 -0.00333 0.00000 -0.01143 -0.01080 2.28335 A48 1.88325 -0.00147 0.00000 -0.00750 -0.00875 1.87449 A49 2.10571 0.00480 0.00000 0.01894 0.01956 2.12528 A50 2.29416 -0.00333 0.00000 -0.01142 -0.01080 2.28336 A51 1.88324 -0.00147 0.00000 -0.00750 -0.00875 1.87449 A52 2.10571 0.00480 0.00000 0.01893 0.01956 2.12527 A53 1.90649 0.00222 0.00000 0.00419 0.00237 1.90885 D1 -1.21038 -0.00038 0.00000 -0.00127 -0.00133 -1.21171 D2 -2.97342 -0.00033 0.00000 -0.01511 -0.01525 -2.98867 D3 0.56012 0.00111 0.00000 0.02167 0.02158 0.58171 D4 0.95910 -0.00024 0.00000 0.01057 0.01069 0.96980 D5 -0.80393 -0.00019 0.00000 -0.00327 -0.00323 -0.80716 D6 2.72961 0.00125 0.00000 0.03351 0.03361 2.76322 D7 2.96574 -0.00060 0.00000 0.00472 0.00473 2.97047 D8 1.20270 -0.00055 0.00000 -0.00912 -0.00919 1.19351 D9 -1.54694 0.00089 0.00000 0.02766 0.02764 -1.51930 D10 0.00036 0.00000 0.00000 -0.00013 -0.00013 0.00024 D11 2.16703 -0.00011 0.00000 0.00790 0.00779 2.17482 D12 -2.08516 0.00001 0.00000 0.00769 0.00767 -2.07749 D13 -2.16630 0.00010 0.00000 -0.00814 -0.00802 -2.17432 D14 0.00037 0.00000 0.00000 -0.00011 -0.00011 0.00027 D15 2.03136 0.00011 0.00000 -0.00033 -0.00022 2.03114 D16 2.08591 -0.00001 0.00000 -0.00792 -0.00791 2.07800 D17 -2.03060 -0.00011 0.00000 0.00011 0.00000 -2.03060 D18 0.00039 0.00000 0.00000 -0.00011 -0.00011 0.00027 D19 -0.60758 -0.00015 0.00000 -0.01454 -0.01452 -0.62210 D20 1.58680 -0.00061 0.00000 -0.01108 -0.01104 1.57577 D21 -2.62840 -0.00005 0.00000 -0.00933 -0.00926 -2.63766 D22 -1.11254 0.00048 0.00000 -0.00091 -0.00080 -1.11334 D23 1.12441 0.00083 0.00000 0.00319 0.00331 1.12772 D24 3.07283 0.00109 0.00000 -0.00220 -0.00244 3.07039 D25 0.93717 0.00025 0.00000 0.00477 0.00480 0.94197 D26 -3.10907 0.00061 0.00000 0.00887 0.00891 -3.10016 D27 -1.16064 0.00087 0.00000 0.00348 0.00315 -1.15748 D28 3.05651 0.00041 0.00000 0.00310 0.00311 3.05963 D29 -0.98972 0.00076 0.00000 0.00720 0.00722 -0.98250 D30 0.95870 0.00102 0.00000 0.00181 0.00146 0.96017 D31 -0.59043 -0.00138 0.00000 -0.02431 -0.02429 -0.61472 D32 2.75862 -0.00016 0.00000 0.02044 0.02051 2.77913 D33 1.13861 -0.00100 0.00000 -0.00833 -0.00846 1.13015 D34 -1.79553 0.00022 0.00000 0.03642 0.03635 -1.75918 D35 2.95468 0.00008 0.00000 0.01106 0.01086 2.96554 D36 0.02054 0.00130 0.00000 0.05581 0.05567 0.07621 D37 1.20994 0.00038 0.00000 0.00140 0.00146 1.21140 D38 -0.95955 0.00024 0.00000 -0.01046 -0.01058 -0.97013 D39 -2.96620 0.00060 0.00000 -0.00460 -0.00461 -2.97081 D40 2.97300 0.00034 0.00000 0.01521 0.01536 2.98836 D41 0.80351 0.00019 0.00000 0.00336 0.00332 0.80683 D42 -1.20314 0.00055 0.00000 0.00922 0.00929 -1.19385 D43 -0.56066 -0.00111 0.00000 -0.02148 -0.02139 -0.58205 D44 -2.73015 -0.00125 0.00000 -0.03333 -0.03343 -2.76358 D45 1.54638 -0.00089 0.00000 -0.02747 -0.02746 1.51893 D46 -1.12464 -0.00083 0.00000 -0.00315 -0.00326 -1.12791 D47 1.11234 -0.00048 0.00000 0.00094 0.00083 1.11317 D48 -3.07301 -0.00109 0.00000 0.00222 0.00246 -3.07055 D49 3.10882 -0.00061 0.00000 -0.00883 -0.00887 3.09994 D50 -0.93738 -0.00025 0.00000 -0.00475 -0.00478 -0.94216 D51 1.16045 -0.00087 0.00000 -0.00347 -0.00314 1.15730 D52 0.98945 -0.00076 0.00000 -0.00714 -0.00716 0.98228 D53 -3.05675 -0.00041 0.00000 -0.00306 -0.00307 -3.05982 D54 -0.95892 -0.00102 0.00000 -0.00178 -0.00144 -0.96036 D55 -2.75873 0.00017 0.00000 -0.02029 -0.02036 -2.77910 D56 0.59047 0.00138 0.00000 0.02428 0.02426 0.61473 D57 1.79528 -0.00021 0.00000 -0.03618 -0.03612 1.75916 D58 -1.13870 0.00100 0.00000 0.00838 0.00851 -1.13019 D59 -0.02077 -0.00129 0.00000 -0.05556 -0.05543 -0.07620 D60 -2.95476 -0.00008 0.00000 -0.01099 -0.01080 -2.96555 D61 -1.58638 0.00061 0.00000 0.01097 0.01093 -1.57545 D62 0.60801 0.00015 0.00000 0.01444 0.01442 0.62243 D63 2.62883 0.00005 0.00000 0.00922 0.00915 2.63798 D64 -0.35082 0.00042 0.00000 0.02353 0.02343 -0.32739 D65 0.35012 -0.00042 0.00000 -0.02333 -0.02323 0.32689 D66 0.66740 -0.00007 0.00000 -0.01901 -0.01867 0.64874 D67 -1.25929 -0.00035 0.00000 -0.02882 -0.02853 -1.28782 D68 2.40623 -0.00011 0.00000 -0.02834 -0.02790 2.37833 D69 0.00017 0.00000 0.00000 -0.00004 -0.00004 0.00013 D70 -1.76338 -0.00052 0.00000 -0.02020 -0.02025 -1.78363 D71 1.84911 -0.00007 0.00000 -0.01928 -0.01942 1.82969 D72 1.76351 0.00052 0.00000 0.02023 0.02028 1.78379 D73 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D74 -2.67073 0.00045 0.00000 0.00099 0.00090 -2.66984 D75 -1.84896 0.00007 0.00000 0.01928 0.01942 -1.82954 D76 2.67068 -0.00045 0.00000 -0.00089 -0.00079 2.66988 D77 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D78 1.21854 0.00031 0.00000 0.06737 0.06740 1.28594 D79 -1.91011 0.00082 0.00000 0.06672 0.06664 -1.84348 D80 -0.40870 0.00015 0.00000 0.05687 0.05674 -0.35195 D81 2.74584 0.00066 0.00000 0.05622 0.05598 2.80182 D82 -3.11710 0.00031 0.00000 0.05815 0.05810 -3.05900 D83 0.03743 0.00082 0.00000 0.05750 0.05734 0.09477 D84 -0.66705 0.00007 0.00000 0.01890 0.01856 -0.64849 D85 1.25981 0.00035 0.00000 0.02863 0.02834 1.28814 D86 -2.40574 0.00011 0.00000 0.02819 0.02775 -2.37799 D87 -1.21846 -0.00031 0.00000 -0.06749 -0.06752 -1.28598 D88 1.91012 -0.00082 0.00000 -0.06677 -0.06669 1.84343 D89 3.11719 -0.00031 0.00000 -0.05827 -0.05822 3.05897 D90 -0.03741 -0.00082 0.00000 -0.05755 -0.05739 -0.09480 D91 0.40882 -0.00016 0.00000 -0.05703 -0.05690 0.35192 D92 -2.74578 -0.00066 0.00000 -0.05631 -0.05608 -2.80185 D93 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D94 2.93473 -0.00123 0.00000 -0.04459 -0.04463 2.89009 D95 -2.93437 0.00123 0.00000 0.04436 0.04440 -2.88997 D96 0.00025 0.00000 0.00000 -0.00021 -0.00020 0.00005 D97 -0.06169 -0.00144 0.00000 -0.09504 -0.09508 -0.15678 D98 3.09117 -0.00093 0.00000 -0.09537 -0.09552 2.99565 D99 0.06168 0.00144 0.00000 0.09506 0.09510 0.15679 D100 -3.09124 0.00094 0.00000 0.09544 0.09559 -2.99565 Item Value Threshold Converged? Maximum Force 0.004797 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.135708 0.001800 NO RMS Displacement 0.020645 0.001200 NO Predicted change in Energy=-1.388038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417235 0.778949 -0.520947 2 6 0 1.309206 1.365709 0.329087 3 6 0 1.309139 -1.365618 0.329243 4 6 0 2.417311 -0.779012 -0.520708 5 1 0 2.365431 1.173750 -1.541563 6 1 0 3.367953 1.143740 -0.108492 7 1 0 2.365817 -1.174133 -1.541216 8 1 0 3.367954 -1.143577 -0.107880 9 6 0 -0.338611 0.696946 -1.069196 10 1 0 0.070033 1.343529 -1.833921 11 6 0 -0.338556 -0.696875 -1.069223 12 1 0 0.070163 -1.343391 -1.833965 13 1 0 1.157232 -2.440226 0.258972 14 1 0 1.157393 2.440327 0.258738 15 6 0 0.899482 -0.701055 1.480822 16 1 0 0.372153 -1.241104 2.262716 17 6 0 0.899559 0.701292 1.480755 18 1 0 0.372329 1.241474 2.262623 19 6 0 -1.496444 1.141948 -0.262934 20 6 0 -1.496365 -1.142005 -0.263003 21 8 0 -1.930770 2.243232 -0.051974 22 8 0 -1.930624 -2.243328 -0.052111 23 8 0 -2.079941 -0.000063 0.297394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514785 0.000000 3 C 2.559270 2.731327 0.000000 4 C 1.557961 2.559273 1.514783 0.000000 5 H 1.095541 2.156801 3.326268 2.204113 0.000000 6 H 1.098661 2.116408 3.275240 2.184174 1.749184 7 H 2.204114 3.326448 2.156816 1.095540 2.347882 8 H 2.184169 3.275042 2.116387 1.098661 2.903532 9 C 2.811048 2.262242 2.987454 3.174019 2.786094 10 H 2.748092 2.492919 3.681595 3.426284 2.320162 11 C 3.173807 2.987415 2.262261 2.811124 3.321730 12 H 3.425943 3.681473 2.492995 2.748139 3.419027 13 H 3.543863 3.809614 1.087565 2.226058 4.214557 14 H 2.226048 1.087565 3.809621 3.543878 2.510908 15 C 2.915658 2.401225 1.391257 2.513166 3.846909 16 H 4.001468 3.378234 2.152153 3.484774 4.927191 17 C 2.513201 1.391259 2.401218 2.915601 3.392109 18 H 3.484800 2.152147 3.378239 4.001406 4.295215 19 C 3.938937 2.876149 3.809181 4.367381 4.068167 20 C 4.367249 3.809256 2.876042 3.938913 4.680909 21 O 4.611855 3.378268 4.864785 5.315964 4.671189 22 O 5.315811 4.864870 3.378146 4.611761 5.687792 23 O 4.636932 3.654129 3.653987 4.636953 4.951862 6 7 8 9 10 6 H 0.000000 7 H 2.903362 0.000000 8 H 2.287317 1.749189 0.000000 9 C 3.855022 3.322299 4.248562 0.000000 10 H 3.727371 3.419783 4.476739 1.081603 0.000000 11 C 4.248421 2.786429 3.855119 1.393821 2.216970 12 H 4.476437 2.320426 3.727561 2.216967 2.686919 13 H 4.226952 2.510846 2.589048 3.720675 4.458588 14 H 2.588933 4.214788 4.226743 2.653453 2.600872 15 C 3.467353 3.392146 2.968695 3.160675 3.981938 16 H 4.503878 4.295239 3.821525 3.919548 4.853250 17 C 2.968912 3.847004 3.467027 2.834666 3.476731 18 H 3.821714 4.927306 4.503501 3.450067 4.108950 19 C 4.866849 4.681378 5.376805 1.479413 2.227664 20 C 5.376811 4.068331 4.866792 2.317774 3.331556 21 O 5.411889 5.688311 6.288885 2.441456 2.826308 22 O 6.288905 4.671190 5.411792 3.494878 4.476943 23 O 5.581450 4.952141 5.581347 2.320694 3.312119 11 12 13 14 15 11 C 0.000000 12 H 1.081603 0.000000 13 H 2.653443 2.600991 0.000000 14 H 3.720669 4.458474 4.880553 0.000000 15 C 2.834693 3.476805 2.141044 3.380575 0.000000 16 H 3.450088 4.109069 2.463581 4.264441 1.086778 17 C 3.160726 3.981958 3.380574 2.141039 1.402347 18 H 3.919662 4.853335 4.264458 2.463560 2.159288 19 C 2.317774 3.331562 4.488469 3.000130 3.489671 20 C 1.479409 2.227664 2.999903 4.488624 2.995905 21 O 3.494878 4.476951 5.618472 3.110006 4.362180 22 O 2.441457 2.826312 3.109726 5.618638 3.569032 23 O 2.320692 3.312125 4.054031 4.054297 3.281593 16 17 18 19 20 16 H 0.000000 17 C 2.159287 0.000000 18 H 2.482578 1.086778 0.000000 19 C 3.943285 2.995907 3.143351 0.000000 20 C 3.143316 3.489826 3.943574 2.283952 0.000000 21 O 4.775127 3.568977 3.415427 1.202485 3.419513 22 O 3.415503 4.362384 4.775503 3.419510 1.202485 23 O 3.378674 3.281716 3.378930 1.399509 1.399513 21 22 23 21 O 0.000000 22 O 4.486560 0.000000 23 O 2.275233 2.275233 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.394063 -0.778904 -0.583850 2 6 0 -1.312156 -1.365693 0.299172 3 6 0 -1.312065 1.365634 0.299383 4 6 0 -2.394130 0.779057 -0.583584 5 1 0 -2.311535 -1.173686 -1.602450 6 1 0 -3.356781 -1.143692 -0.200235 7 1 0 -2.311906 1.174196 -1.602069 8 1 0 -3.356776 1.143625 -0.199580 9 6 0 0.377052 -0.696921 -1.048812 10 1 0 -0.008372 -1.343485 -1.825516 11 6 0 0.377013 0.696900 -1.048814 12 1 0 -0.008472 1.343434 -1.825511 13 1 0 -1.158098 2.440242 0.233742 14 1 0 -1.158303 -2.440311 0.233409 15 6 0 -0.937299 0.701045 1.462769 16 1 0 -0.433763 1.241073 2.260208 17 6 0 -0.937388 -0.701301 1.462673 18 1 0 -0.433962 -1.241505 2.260062 19 6 0 1.510061 -1.141951 -0.208038 20 6 0 1.510008 1.142001 -0.208066 21 8 0 1.937821 -2.243245 0.015891 22 8 0 1.937727 2.243316 0.015836 23 8 0 2.076422 0.000042 0.369639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243595 0.8475963 0.6463271 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4334145731 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= 215 RedAO= T EigKep= 8.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed endo before 3 2 - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000004 0.003656 0.000011 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.683364850 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000499093 0.000345691 -0.000142119 2 6 -0.000486139 -0.000139429 -0.000187909 3 6 -0.000486084 0.000138645 -0.000188344 4 6 0.000498375 -0.000345200 -0.000141501 5 1 0.000325475 -0.000048012 0.000262489 6 1 -0.000356900 -0.000206394 -0.000129581 7 1 0.000323228 0.000048878 0.000262327 8 1 -0.000356325 0.000205483 -0.000130345 9 6 0.000240259 0.000764698 -0.000215802 10 1 -0.000509027 -0.000101700 -0.000272450 11 6 0.000240187 -0.000763862 -0.000215995 12 1 -0.000507937 0.000100871 -0.000272194 13 1 0.000115550 0.000039285 0.000044345 14 1 0.000114976 -0.000039396 0.000043748 15 6 0.000118898 -0.000245255 0.000471850 16 1 0.000031275 0.000052388 -0.000038718 17 6 0.000118643 0.000245389 0.000471967 18 1 0.000030150 -0.000052487 -0.000039033 19 6 -0.000207677 0.001006129 0.000433034 20 6 -0.000208266 -0.001005752 0.000434047 21 8 0.000454129 -0.001136935 -0.000406163 22 8 0.000454101 0.001136994 -0.000406541 23 8 -0.000445986 -0.000000032 0.000362888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136994 RMS 0.000397999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001278244 RMS 0.000170108 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 --- -0.02746 0.00074 0.00163 0.00521 0.00657 Eigenvalues --- 0.00968 0.00992 0.01410 0.01431 0.01495 Eigenvalues --- 0.01506 0.01690 0.02009 0.02167 0.02629 Eigenvalues --- 0.02867 0.02867 0.03230 0.03681 0.03815 Eigenvalues --- 0.03888 0.04019 0.04139 0.04423 0.04572 Eigenvalues --- 0.05123 0.05735 0.06041 0.06942 0.07278 Eigenvalues --- 0.07864 0.09225 0.10651 0.11570 0.11913 Eigenvalues --- 0.12467 0.13120 0.15137 0.16606 0.22660 Eigenvalues --- 0.22973 0.23259 0.24382 0.25519 0.25699 Eigenvalues --- 0.26196 0.27746 0.28362 0.28929 0.29215 Eigenvalues --- 0.31373 0.32599 0.32731 0.32937 0.33071 Eigenvalues --- 0.33373 0.33451 0.34069 0.40281 0.41580 Eigenvalues --- 0.43822 0.80575 0.82146 Eigenvectors required to have negative eigenvalues: R5 R9 D56 D31 D3 1 0.52060 0.52058 -0.14705 0.14705 -0.13993 D43 D74 D76 D55 D32 1 0.13990 -0.13886 0.13883 -0.13817 0.13815 RFO step: Lambda0=1.933339393D-06 Lambda=-6.32574899D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00511000 RMS(Int)= 0.00002736 Iteration 2 RMS(Cart)= 0.00002727 RMS(Int)= 0.00001326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86253 0.00018 0.00000 0.00037 0.00034 2.86287 R2 2.94412 0.00007 0.00000 0.00081 0.00082 2.94494 R3 2.07027 -0.00018 0.00000 -0.00097 -0.00098 2.06929 R4 2.07617 -0.00042 0.00000 -0.00134 -0.00134 2.07483 R5 4.27502 0.00009 0.00000 0.01233 0.01233 4.28735 R6 2.05520 -0.00006 0.00000 -0.00014 -0.00014 2.05506 R7 2.62910 0.00029 0.00000 -0.00024 -0.00024 2.62886 R8 2.86253 0.00018 0.00000 0.00038 0.00035 2.86288 R9 4.27505 0.00009 0.00000 0.01226 0.01227 4.28732 R10 2.05520 -0.00006 0.00000 -0.00014 -0.00014 2.05506 R11 2.62909 0.00029 0.00000 -0.00023 -0.00023 2.62886 R12 2.07027 -0.00018 0.00000 -0.00097 -0.00098 2.06929 R13 2.07617 -0.00042 0.00000 -0.00135 -0.00135 2.07482 R14 4.38447 0.00028 0.00000 0.04749 0.04750 4.43197 R15 4.38497 0.00028 0.00000 0.04689 0.04690 4.43187 R16 2.04393 -0.00003 0.00000 0.00006 0.00006 2.04400 R17 2.63394 0.00032 0.00000 -0.00008 -0.00008 2.63385 R18 2.79568 0.00001 0.00000 0.00032 0.00032 2.79600 R19 2.04393 -0.00003 0.00000 0.00006 0.00006 2.04399 R20 2.79568 0.00001 0.00000 0.00033 0.00033 2.79601 R21 2.05371 -0.00007 0.00000 -0.00018 -0.00018 2.05353 R22 2.65005 0.00012 0.00000 0.00167 0.00167 2.65172 R23 2.05371 -0.00007 0.00000 -0.00018 -0.00018 2.05353 R24 2.27237 -0.00128 0.00000 -0.00163 -0.00163 2.27074 R25 2.64469 0.00026 0.00000 0.00128 0.00128 2.64597 R26 2.27237 -0.00128 0.00000 -0.00163 -0.00163 2.27074 R27 2.64470 0.00026 0.00000 0.00127 0.00127 2.64597 A1 1.96850 -0.00001 0.00000 -0.00013 -0.00013 1.96837 A2 1.92687 0.00005 0.00000 0.00213 0.00210 1.92897 A3 1.86889 0.00000 0.00000 -0.00152 -0.00151 1.86737 A4 1.93962 -0.00001 0.00000 0.00153 0.00156 1.94118 A5 1.90915 -0.00002 0.00000 -0.00155 -0.00155 1.90759 A6 1.84523 0.00000 0.00000 -0.00068 -0.00068 1.84455 A7 1.64231 -0.00005 0.00000 0.00317 0.00317 1.64547 A8 2.03594 -0.00002 0.00000 -0.00040 -0.00041 2.03553 A9 2.08853 0.00001 0.00000 -0.00113 -0.00113 2.08740 A10 1.72181 0.00001 0.00000 -0.00035 -0.00034 1.72147 A11 1.72744 0.00017 0.00000 0.00024 0.00025 1.72768 A12 2.07639 -0.00005 0.00000 0.00022 0.00022 2.07660 A13 1.64236 -0.00005 0.00000 0.00311 0.00311 1.64546 A14 2.03596 -0.00002 0.00000 -0.00041 -0.00042 2.03554 A15 2.08848 0.00001 0.00000 -0.00108 -0.00107 2.08741 A16 1.72178 0.00001 0.00000 -0.00032 -0.00032 1.72147 A17 1.72745 0.00017 0.00000 0.00024 0.00024 1.72769 A18 2.07640 -0.00005 0.00000 0.00020 0.00020 2.07660 A19 1.96850 -0.00001 0.00000 -0.00014 -0.00014 1.96836 A20 1.93962 -0.00001 0.00000 0.00153 0.00155 1.94117 A21 1.90914 -0.00002 0.00000 -0.00155 -0.00155 1.90759 A22 1.92690 0.00005 0.00000 0.00211 0.00208 1.92897 A23 1.86886 0.00000 0.00000 -0.00148 -0.00147 1.86739 A24 1.84524 0.00000 0.00000 -0.00070 -0.00069 1.84455 A25 1.76251 0.00005 0.00000 -0.00320 -0.00321 1.75930 A26 1.76229 0.00005 0.00000 -0.00294 -0.00295 1.75934 A27 1.55589 0.00014 0.00000 0.00901 0.00903 1.56492 A28 1.87088 -0.00003 0.00000 -0.00082 -0.00082 1.87006 A29 1.71559 -0.00006 0.00000 -0.00690 -0.00693 1.70866 A30 2.21152 -0.00004 0.00000 -0.00041 -0.00045 2.21106 A31 2.09578 0.00007 0.00000 -0.00076 -0.00073 2.09504 A32 1.87637 -0.00006 0.00000 -0.00010 -0.00010 1.87627 A33 1.81414 -0.00013 0.00000 -0.01071 -0.01071 1.80342 A34 1.87091 -0.00003 0.00000 -0.00084 -0.00084 1.87006 A35 1.55595 0.00014 0.00000 0.00896 0.00898 1.56493 A36 1.71549 -0.00006 0.00000 -0.00679 -0.00681 1.70868 A37 2.21151 -0.00004 0.00000 -0.00041 -0.00045 2.21106 A38 1.87637 -0.00006 0.00000 -0.00011 -0.00011 1.87626 A39 2.09578 0.00007 0.00000 -0.00077 -0.00074 2.09504 A40 1.81424 -0.00013 0.00000 -0.01085 -0.01085 1.80339 A41 2.09558 0.00005 0.00000 0.00044 0.00044 2.09602 A42 2.06873 -0.00005 0.00000 -0.00022 -0.00023 2.06851 A43 2.09092 0.00000 0.00000 -0.00055 -0.00055 2.09037 A44 2.06874 -0.00005 0.00000 -0.00023 -0.00024 2.06850 A45 2.09556 0.00005 0.00000 0.00046 0.00046 2.09602 A46 2.09092 0.00000 0.00000 -0.00055 -0.00055 2.09037 A47 2.28335 -0.00023 0.00000 -0.00117 -0.00117 2.28218 A48 1.87449 0.00020 0.00000 0.00070 0.00070 1.87519 A49 2.12528 0.00003 0.00000 0.00051 0.00051 2.12579 A50 2.28336 -0.00023 0.00000 -0.00118 -0.00118 2.28218 A51 1.87449 0.00020 0.00000 0.00071 0.00070 1.87519 A52 2.12527 0.00004 0.00000 0.00052 0.00052 2.12579 A53 1.90885 -0.00027 0.00000 -0.00166 -0.00166 1.90719 D1 -1.21171 -0.00006 0.00000 0.00073 0.00073 -1.21098 D2 -2.98867 -0.00004 0.00000 -0.00048 -0.00048 -2.98915 D3 0.58171 0.00012 0.00000 0.00269 0.00269 0.58440 D4 0.96980 -0.00004 0.00000 0.00430 0.00432 0.97411 D5 -0.80716 -0.00002 0.00000 0.00309 0.00311 -0.80405 D6 2.76322 0.00013 0.00000 0.00626 0.00627 2.76949 D7 2.97047 -0.00002 0.00000 0.00375 0.00375 2.97421 D8 1.19351 0.00000 0.00000 0.00254 0.00254 1.19604 D9 -1.51930 0.00015 0.00000 0.00571 0.00570 -1.51360 D10 0.00024 0.00000 0.00000 -0.00029 -0.00029 -0.00005 D11 2.17482 0.00005 0.00000 0.00359 0.00357 2.17839 D12 -2.07749 0.00003 0.00000 0.00270 0.00269 -2.07480 D13 -2.17432 -0.00005 0.00000 -0.00420 -0.00418 -2.17850 D14 0.00027 0.00000 0.00000 -0.00032 -0.00032 -0.00005 D15 2.03114 -0.00002 0.00000 -0.00121 -0.00120 2.02994 D16 2.07800 -0.00003 0.00000 -0.00332 -0.00332 2.07468 D17 -2.03060 0.00002 0.00000 0.00055 0.00054 -2.03006 D18 0.00027 0.00000 0.00000 -0.00034 -0.00034 -0.00006 D19 -0.62210 0.00000 0.00000 -0.00364 -0.00364 -0.62574 D20 1.57577 0.00001 0.00000 -0.00108 -0.00109 1.57468 D21 -2.63766 -0.00002 0.00000 -0.00253 -0.00252 -2.64018 D22 -1.11334 0.00003 0.00000 -0.00357 -0.00356 -1.11690 D23 1.12772 0.00004 0.00000 -0.00075 -0.00074 1.12698 D24 3.07039 -0.00005 0.00000 -0.00377 -0.00376 3.06663 D25 0.94197 0.00000 0.00000 -0.00337 -0.00337 0.93861 D26 -3.10016 0.00001 0.00000 -0.00055 -0.00055 -3.10071 D27 -1.15748 -0.00008 0.00000 -0.00357 -0.00356 -1.16105 D28 3.05963 0.00000 0.00000 -0.00317 -0.00317 3.05646 D29 -0.98250 0.00001 0.00000 -0.00035 -0.00035 -0.98285 D30 0.96017 -0.00008 0.00000 -0.00337 -0.00337 0.95680 D31 -0.61472 -0.00011 0.00000 -0.00263 -0.00262 -0.61734 D32 2.77913 -0.00007 0.00000 -0.00109 -0.00109 2.77804 D33 1.13015 -0.00006 0.00000 0.00097 0.00097 1.13112 D34 -1.75918 -0.00002 0.00000 0.00250 0.00250 -1.75668 D35 2.96554 0.00004 0.00000 0.00077 0.00078 2.96632 D36 0.07621 0.00008 0.00000 0.00231 0.00231 0.07852 D37 1.21140 0.00006 0.00000 -0.00034 -0.00034 1.21106 D38 -0.97013 0.00004 0.00000 -0.00389 -0.00390 -0.97403 D39 -2.97081 0.00002 0.00000 -0.00333 -0.00333 -2.97413 D40 2.98836 0.00004 0.00000 0.00086 0.00086 2.98922 D41 0.80683 0.00002 0.00000 -0.00268 -0.00270 0.80413 D42 -1.19385 0.00000 0.00000 -0.00212 -0.00212 -1.19597 D43 -0.58205 -0.00012 0.00000 -0.00227 -0.00227 -0.58432 D44 -2.76358 -0.00013 0.00000 -0.00581 -0.00582 -2.76941 D45 1.51893 -0.00015 0.00000 -0.00525 -0.00525 1.51368 D46 -1.12791 -0.00004 0.00000 0.00095 0.00095 -1.12695 D47 1.11317 -0.00003 0.00000 0.00375 0.00374 1.11692 D48 -3.07055 0.00005 0.00000 0.00395 0.00393 -3.06661 D49 3.09994 -0.00001 0.00000 0.00078 0.00078 3.10073 D50 -0.94216 0.00000 0.00000 0.00358 0.00357 -0.93859 D51 1.15730 0.00008 0.00000 0.00377 0.00376 1.16107 D52 0.98228 -0.00001 0.00000 0.00059 0.00060 0.98288 D53 -3.05982 0.00000 0.00000 0.00339 0.00339 -3.05643 D54 -0.96036 0.00008 0.00000 0.00359 0.00358 -0.95678 D55 -2.77910 0.00007 0.00000 0.00103 0.00103 -2.77806 D56 0.61473 0.00011 0.00000 0.00260 0.00260 0.61733 D57 1.75916 0.00002 0.00000 -0.00250 -0.00249 1.75667 D58 -1.13019 0.00006 0.00000 -0.00093 -0.00093 -1.13112 D59 -0.07620 -0.00008 0.00000 -0.00233 -0.00233 -0.07853 D60 -2.96555 -0.00004 0.00000 -0.00076 -0.00076 -2.96632 D61 -1.57545 -0.00001 0.00000 0.00069 0.00070 -1.57475 D62 0.62243 0.00000 0.00000 0.00322 0.00323 0.62567 D63 2.63798 0.00002 0.00000 0.00214 0.00214 2.64012 D64 -0.32739 0.00005 0.00000 0.00646 0.00644 -0.32095 D65 0.32689 -0.00005 0.00000 -0.00587 -0.00584 0.32105 D66 0.64874 -0.00003 0.00000 -0.00572 -0.00567 0.64307 D67 -1.28782 -0.00009 0.00000 -0.01171 -0.01167 -1.29949 D68 2.37833 -0.00001 0.00000 -0.00851 -0.00848 2.36985 D69 0.00013 0.00000 0.00000 -0.00014 -0.00014 -0.00002 D70 -1.78363 -0.00014 0.00000 -0.01122 -0.01123 -1.79487 D71 1.82969 -0.00010 0.00000 -0.00816 -0.00818 1.82151 D72 1.78379 0.00014 0.00000 0.01102 0.01103 1.79482 D73 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D74 -2.66984 0.00004 0.00000 0.00300 0.00299 -2.66684 D75 -1.82954 0.00010 0.00000 0.00799 0.00801 -1.82153 D76 2.66988 -0.00004 0.00000 -0.00309 -0.00308 2.66681 D77 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D78 1.28594 0.00015 0.00000 0.00956 0.00956 1.29550 D79 -1.84348 0.00006 0.00000 0.00527 0.00526 -1.83821 D80 -0.35195 0.00001 0.00000 0.00323 0.00322 -0.34873 D81 2.80182 -0.00007 0.00000 -0.00106 -0.00108 2.80074 D82 -3.05900 0.00008 0.00000 0.00592 0.00593 -3.05307 D83 0.09477 0.00000 0.00000 0.00163 0.00163 0.09640 D84 -0.64849 0.00003 0.00000 0.00543 0.00537 -0.64311 D85 1.28814 0.00009 0.00000 0.01134 0.01131 1.29945 D86 -2.37799 0.00001 0.00000 0.00811 0.00807 -2.36992 D87 -1.28598 -0.00015 0.00000 -0.00951 -0.00951 -1.29549 D88 1.84343 -0.00006 0.00000 -0.00521 -0.00521 1.83822 D89 3.05897 -0.00008 0.00000 -0.00589 -0.00589 3.05308 D90 -0.09480 0.00000 0.00000 -0.00159 -0.00159 -0.09639 D91 0.35192 -0.00001 0.00000 -0.00317 -0.00316 0.34876 D92 -2.80185 0.00007 0.00000 0.00114 0.00115 -2.80071 D93 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D94 2.89009 -0.00003 0.00000 -0.00146 -0.00146 2.88863 D95 -2.88997 0.00003 0.00000 0.00133 0.00133 -2.88864 D96 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D97 -0.15678 0.00004 0.00000 -0.00250 -0.00250 -0.15928 D98 2.99565 -0.00004 0.00000 -0.00631 -0.00632 2.98934 D99 0.15679 -0.00004 0.00000 0.00248 0.00249 0.15927 D100 -2.99565 0.00004 0.00000 0.00630 0.00631 -2.98934 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.025699 0.001800 NO RMS Displacement 0.005112 0.001200 NO Predicted change in Energy=-3.089038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.420284 0.779217 -0.519042 2 6 0 1.309347 1.365808 0.327625 3 6 0 1.309369 -1.365715 0.327744 4 6 0 2.420277 -0.779177 -0.519010 5 1 0 2.375827 1.175561 -1.538847 6 1 0 3.368321 1.142056 -0.100629 7 1 0 2.375763 -1.175560 -1.538801 8 1 0 3.368337 -1.142006 -0.100643 9 6 0 -0.343668 0.696843 -1.074994 10 1 0 0.056576 1.342981 -1.844570 11 6 0 -0.343663 -0.696933 -1.074914 12 1 0 0.056564 -1.343150 -1.844431 13 1 0 1.158391 -2.440369 0.257304 14 1 0 1.158347 2.440451 0.257076 15 6 0 0.899321 -0.701518 1.479247 16 1 0 0.370581 -1.241036 2.260420 17 6 0 0.899302 0.701713 1.479183 18 1 0 0.370549 1.241291 2.260306 19 6 0 -1.495038 1.141856 -0.259233 20 6 0 -1.495029 -1.141857 -0.259093 21 8 0 -1.929580 2.242448 -0.050029 22 8 0 -1.929558 -2.242428 -0.049755 23 8 0 -2.073542 0.000031 0.308303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514964 0.000000 3 C 2.559670 2.731523 0.000000 4 C 1.558394 2.559672 1.514970 0.000000 5 H 1.095020 2.158077 3.328600 2.205231 0.000000 6 H 1.097950 2.114909 3.272873 2.182881 1.747752 7 H 2.205231 3.328565 2.158088 1.095023 2.351121 8 H 2.182878 3.272917 2.114925 1.097949 2.902520 9 C 2.820514 2.268769 2.992383 3.182318 2.799997 10 H 2.768027 2.507666 3.691270 3.442056 2.345298 11 C 3.182360 2.992400 2.268752 2.820489 3.334231 12 H 3.442131 3.691307 2.507663 2.768022 3.437480 13 H 3.544124 3.809818 1.087491 2.225888 4.217020 14 H 2.225881 1.087491 3.809817 3.544120 2.511483 15 C 2.915315 2.401706 1.391135 2.512443 3.848687 16 H 4.001014 3.378256 2.152232 3.484221 4.929035 17 C 2.512428 1.391130 2.401713 2.915335 3.393105 18 H 3.484207 2.152231 3.378263 4.001034 4.296397 19 C 3.940655 2.873871 3.807513 4.368930 4.077027 20 C 4.368956 3.807512 2.873872 3.940649 4.689534 21 O 4.613278 3.376650 4.863368 5.317087 4.678820 22 O 5.317114 4.863362 3.376653 4.613282 5.695296 23 O 4.635310 3.648240 3.648250 4.635301 4.958903 6 7 8 9 10 6 H 0.000000 7 H 2.902560 0.000000 8 H 2.284062 1.747750 0.000000 9 C 3.863478 3.334114 4.255550 0.000000 10 H 3.748247 3.437321 4.492683 1.081636 0.000000 11 C 4.255577 2.799920 3.863449 1.393776 2.216712 12 H 4.492753 2.345246 3.748212 2.216707 2.686131 13 H 4.224414 2.511519 2.587998 3.724688 4.466051 14 H 2.588004 4.216968 4.224455 2.659065 2.614432 15 C 3.462764 3.393112 2.964139 3.166162 3.992237 16 H 4.498903 4.296408 3.817193 3.923075 4.860730 17 C 2.964078 3.848678 3.462843 2.840567 3.488373 18 H 3.817132 4.929023 4.498991 3.454093 4.118121 19 C 4.865945 4.689436 5.375276 1.479580 2.227387 20 C 5.375272 4.076986 4.865946 2.317789 3.331012 21 O 5.411208 5.695191 6.286892 2.440198 2.823869 22 O 6.286879 4.678809 5.411211 3.493634 4.474512 23 O 5.575420 4.958842 5.575439 2.321965 3.312972 11 12 13 14 15 11 C 0.000000 12 H 1.081635 0.000000 13 H 2.659049 2.614422 0.000000 14 H 3.724703 4.466083 4.880820 0.000000 15 C 2.840558 3.488376 2.140996 3.381238 0.000000 16 H 3.454077 4.118111 2.464044 4.264659 1.086682 17 C 3.166162 3.992253 3.381241 2.140995 1.403231 18 H 3.923073 4.860739 4.264661 2.464050 2.159667 19 C 2.317789 3.331003 4.487743 2.998896 3.486158 20 C 1.479583 2.227388 2.998906 4.487735 2.991427 21 O 3.493634 4.474501 5.617721 3.109471 4.359851 22 O 2.440199 2.823871 3.109485 5.617710 3.565783 23 O 2.321966 3.312967 4.050128 4.050109 3.271267 16 17 18 19 20 16 H 0.000000 17 C 2.159665 0.000000 18 H 2.482328 1.086682 0.000000 19 C 3.937939 2.991435 3.136619 0.000000 20 C 3.136604 3.486141 3.937912 2.283713 0.000000 21 O 4.771119 3.565800 3.410359 1.201622 3.418489 22 O 3.410327 4.359824 4.771077 3.418489 1.201622 23 O 3.365226 3.271256 3.365207 1.400189 1.400187 21 22 23 21 O 0.000000 22 O 4.484876 0.000000 23 O 2.275426 2.275425 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.397047 -0.779200 -0.580823 2 6 0 -1.311423 -1.365754 0.298091 3 6 0 -1.311418 1.365768 0.298057 4 6 0 -2.397023 0.779195 -0.580878 5 1 0 -2.322708 -1.175601 -1.598864 6 1 0 -3.356950 -1.142006 -0.190371 7 1 0 -2.322618 1.175520 -1.598947 8 1 0 -3.356939 1.142056 -0.190513 9 6 0 0.382021 -0.696885 -1.055487 10 1 0 0.004509 -1.343062 -1.836433 11 6 0 0.382029 0.696891 -1.055485 12 1 0 0.004548 1.343069 -1.836444 13 1 0 -1.158426 2.440417 0.232015 14 1 0 -1.158432 -2.440403 0.232060 15 6 0 -0.935321 0.701632 1.461126 16 1 0 -0.429710 1.241189 2.257439 17 6 0 -0.935317 -0.701599 1.461141 18 1 0 -0.429704 -1.241139 2.257464 19 6 0 1.508968 -1.141863 -0.206288 20 6 0 1.508982 1.141850 -0.206276 21 8 0 1.937175 -2.242448 0.015630 22 8 0 1.937197 2.242428 0.015654 23 8 0 2.070593 -0.000012 0.377905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239532 0.8474642 0.6465289 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3123570384 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed endo before 3 2 - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000040 0.000005 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. 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) = -612.683396563 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010257 -0.000068266 0.000005306 2 6 0.000024243 -0.000031440 0.000088966 3 6 0.000024993 0.000033483 0.000088817 4 6 0.000008809 0.000067958 0.000005591 5 1 0.000010462 -0.000021622 -0.000084794 6 1 0.000040250 0.000005801 0.000006655 7 1 0.000009937 0.000021637 -0.000082647 8 1 0.000040183 -0.000006223 0.000007698 9 6 -0.000053537 -0.000011361 0.000018743 10 1 -0.000058865 0.000008115 -0.000023495 11 6 -0.000054736 0.000012340 0.000019627 12 1 -0.000057954 -0.000009027 -0.000023218 13 1 0.000003174 0.000002647 0.000009956 14 1 0.000002822 -0.000002549 0.000010295 15 6 -0.000028165 0.000005708 0.000000657 16 1 0.000011113 0.000001938 -0.000000831 17 6 -0.000029321 -0.000007202 0.000002591 18 1 0.000010849 -0.000002308 -0.000001040 19 6 0.000057743 -0.000189635 -0.000099341 20 6 0.000057830 0.000190368 -0.000100631 21 8 -0.000065676 0.000129943 0.000088397 22 8 -0.000065685 -0.000130256 0.000088591 23 8 0.000101275 -0.000000049 -0.000025891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190368 RMS 0.000058028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156853 RMS 0.000026899 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 --- -0.02764 0.00074 0.00163 0.00521 0.00602 Eigenvalues --- 0.00976 0.00991 0.01410 0.01423 0.01495 Eigenvalues --- 0.01505 0.01696 0.02009 0.02168 0.02629 Eigenvalues --- 0.02861 0.02867 0.03230 0.03683 0.03814 Eigenvalues --- 0.03891 0.04019 0.04137 0.04423 0.04571 Eigenvalues --- 0.05122 0.05735 0.06041 0.06945 0.07278 Eigenvalues --- 0.07864 0.09218 0.10650 0.11569 0.11912 Eigenvalues --- 0.12467 0.13119 0.15137 0.16606 0.22658 Eigenvalues --- 0.22977 0.23258 0.24380 0.25518 0.25693 Eigenvalues --- 0.26196 0.27746 0.28364 0.28930 0.29213 Eigenvalues --- 0.31371 0.32598 0.32728 0.32937 0.33070 Eigenvalues --- 0.33373 0.33450 0.34069 0.40281 0.41577 Eigenvalues --- 0.43822 0.80575 0.82146 Eigenvectors required to have negative eigenvalues: R5 R9 D56 D31 D43 1 0.52259 0.52257 -0.14622 0.14621 0.13913 D3 D55 D32 D74 D76 1 -0.13906 -0.13776 0.13773 -0.13738 0.13735 RFO step: Lambda0=1.533576493D-07 Lambda=-1.10505654D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063427 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86287 0.00005 0.00000 0.00018 0.00018 2.86305 R2 2.94494 -0.00008 0.00000 -0.00024 -0.00024 2.94469 R3 2.06929 0.00007 0.00000 0.00020 0.00020 2.06949 R4 2.07483 0.00004 0.00000 0.00015 0.00015 2.07498 R5 4.28735 0.00005 0.00000 -0.00039 -0.00039 4.28697 R6 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R7 2.62886 0.00000 0.00000 0.00019 0.00019 2.62905 R8 2.86288 0.00005 0.00000 0.00017 0.00017 2.86305 R9 4.28732 0.00005 0.00000 -0.00030 -0.00030 4.28702 R10 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R11 2.62886 0.00000 0.00000 0.00018 0.00018 2.62904 R12 2.06929 0.00007 0.00000 0.00019 0.00019 2.06949 R13 2.07482 0.00004 0.00000 0.00015 0.00015 2.07498 R14 4.43197 0.00004 0.00000 0.00478 0.00478 4.43675 R15 4.43187 0.00003 0.00000 0.00487 0.00488 4.43675 R16 2.04400 0.00001 0.00000 0.00005 0.00005 2.04405 R17 2.63385 -0.00002 0.00000 0.00033 0.00033 2.63419 R18 2.79600 -0.00006 0.00000 -0.00016 -0.00016 2.79584 R19 2.04399 0.00001 0.00000 0.00005 0.00005 2.04405 R20 2.79601 -0.00006 0.00000 -0.00017 -0.00017 2.79583 R21 2.05353 0.00000 0.00000 -0.00003 -0.00003 2.05350 R22 2.65172 -0.00003 0.00000 -0.00026 -0.00026 2.65146 R23 2.05353 0.00000 0.00000 -0.00003 -0.00003 2.05350 R24 2.27074 0.00016 0.00000 0.00025 0.00025 2.27098 R25 2.64597 -0.00008 0.00000 -0.00032 -0.00032 2.64566 R26 2.27074 0.00016 0.00000 0.00025 0.00025 2.27098 R27 2.64597 -0.00007 0.00000 -0.00031 -0.00031 2.64566 A1 1.96837 -0.00001 0.00000 -0.00011 -0.00011 1.96826 A2 1.92897 0.00001 0.00000 0.00027 0.00027 1.92924 A3 1.86737 0.00001 0.00000 0.00003 0.00003 1.86740 A4 1.94118 -0.00001 0.00000 -0.00029 -0.00029 1.94089 A5 1.90759 -0.00001 0.00000 0.00006 0.00006 1.90765 A6 1.84455 0.00001 0.00000 0.00007 0.00007 1.84462 A7 1.64547 -0.00001 0.00000 0.00050 0.00050 1.64597 A8 2.03553 0.00000 0.00000 -0.00006 -0.00006 2.03548 A9 2.08740 0.00002 0.00000 0.00005 0.00005 2.08746 A10 1.72147 -0.00001 0.00000 0.00012 0.00012 1.72159 A11 1.72768 0.00001 0.00000 -0.00005 -0.00005 1.72763 A12 2.07660 -0.00002 0.00000 -0.00024 -0.00024 2.07637 A13 1.64546 -0.00001 0.00000 0.00050 0.00050 1.64596 A14 2.03554 0.00000 0.00000 -0.00006 -0.00006 2.03548 A15 2.08741 0.00002 0.00000 0.00005 0.00005 2.08746 A16 1.72147 0.00000 0.00000 0.00012 0.00012 1.72158 A17 1.72769 0.00001 0.00000 -0.00006 -0.00006 1.72763 A18 2.07660 -0.00002 0.00000 -0.00023 -0.00023 2.07637 A19 1.96836 -0.00001 0.00000 -0.00010 -0.00010 1.96826 A20 1.94117 -0.00001 0.00000 -0.00028 -0.00028 1.94089 A21 1.90759 -0.00001 0.00000 0.00006 0.00006 1.90765 A22 1.92897 0.00001 0.00000 0.00026 0.00026 1.92924 A23 1.86739 0.00001 0.00000 0.00001 0.00001 1.86740 A24 1.84455 0.00001 0.00000 0.00008 0.00008 1.84462 A25 1.75930 0.00000 0.00000 -0.00017 -0.00017 1.75913 A26 1.75934 0.00000 0.00000 -0.00022 -0.00022 1.75913 A27 1.56492 0.00002 0.00000 0.00161 0.00161 1.56652 A28 1.87006 -0.00001 0.00000 -0.00009 -0.00009 1.86997 A29 1.70866 -0.00002 0.00000 -0.00053 -0.00053 1.70813 A30 2.21106 0.00000 0.00000 -0.00020 -0.00020 2.21087 A31 2.09504 0.00000 0.00000 -0.00028 -0.00028 2.09476 A32 1.87627 0.00000 0.00000 -0.00009 -0.00009 1.87618 A33 1.80342 0.00000 0.00000 -0.00175 -0.00175 1.80167 A34 1.87006 -0.00001 0.00000 -0.00010 -0.00010 1.86996 A35 1.56493 0.00002 0.00000 0.00158 0.00158 1.56651 A36 1.70868 -0.00001 0.00000 -0.00055 -0.00055 1.70813 A37 2.21106 0.00000 0.00000 -0.00018 -0.00018 2.21088 A38 1.87626 0.00000 0.00000 -0.00008 -0.00008 1.87618 A39 2.09504 0.00000 0.00000 -0.00028 -0.00028 2.09476 A40 1.80339 0.00000 0.00000 -0.00170 -0.00170 1.80169 A41 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A42 2.06851 -0.00001 0.00000 -0.00013 -0.00013 2.06838 A43 2.09037 0.00001 0.00000 0.00015 0.00015 2.09052 A44 2.06850 -0.00001 0.00000 -0.00013 -0.00013 2.06838 A45 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A46 2.09037 0.00001 0.00000 0.00015 0.00015 2.09052 A47 2.28218 0.00006 0.00000 0.00023 0.00023 2.28241 A48 1.87519 -0.00002 0.00000 -0.00006 -0.00007 1.87513 A49 2.12579 -0.00004 0.00000 -0.00018 -0.00018 2.12561 A50 2.28218 0.00006 0.00000 0.00024 0.00024 2.28242 A51 1.87519 -0.00002 0.00000 -0.00007 -0.00007 1.87513 A52 2.12579 -0.00004 0.00000 -0.00018 -0.00018 2.12561 A53 1.90719 0.00004 0.00000 0.00018 0.00018 1.90738 D1 -1.21098 -0.00002 0.00000 0.00006 0.00006 -1.21092 D2 -2.98915 -0.00001 0.00000 -0.00033 -0.00033 -2.98948 D3 0.58440 -0.00001 0.00000 0.00031 0.00031 0.58471 D4 0.97411 -0.00003 0.00000 -0.00020 -0.00020 0.97392 D5 -0.80405 -0.00001 0.00000 -0.00059 -0.00059 -0.80464 D6 2.76949 -0.00002 0.00000 0.00005 0.00005 2.76955 D7 2.97421 -0.00001 0.00000 0.00004 0.00004 2.97425 D8 1.19604 0.00000 0.00000 -0.00035 -0.00035 1.19569 D9 -1.51360 0.00000 0.00000 0.00029 0.00029 -1.51331 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 2.17839 0.00000 0.00000 0.00010 0.00010 2.17849 D12 -2.07480 0.00000 0.00000 0.00006 0.00006 -2.07473 D13 -2.17850 0.00000 0.00000 0.00001 0.00001 -2.17849 D14 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D15 2.02994 0.00000 0.00000 0.00002 0.00002 2.02996 D16 2.07468 0.00000 0.00000 0.00006 0.00006 2.07474 D17 -2.03006 0.00000 0.00000 0.00010 0.00010 -2.02995 D18 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00000 D19 -0.62574 0.00001 0.00000 0.00037 0.00037 -0.62537 D20 1.57468 0.00001 0.00000 0.00021 0.00021 1.57489 D21 -2.64018 0.00000 0.00000 0.00017 0.00017 -2.64002 D22 -1.11690 0.00001 0.00000 -0.00046 -0.00046 -1.11736 D23 1.12698 0.00001 0.00000 -0.00007 -0.00007 1.12691 D24 3.06663 0.00000 0.00000 -0.00039 -0.00039 3.06624 D25 0.93861 0.00000 0.00000 -0.00039 -0.00039 0.93821 D26 -3.10071 0.00001 0.00000 0.00000 0.00000 -3.10070 D27 -1.16105 0.00000 0.00000 -0.00033 -0.00033 -1.16137 D28 3.05646 -0.00001 0.00000 -0.00062 -0.00062 3.05584 D29 -0.98285 -0.00001 0.00000 -0.00023 -0.00023 -0.98308 D30 0.95680 -0.00002 0.00000 -0.00055 -0.00055 0.95625 D31 -0.61734 0.00001 0.00000 -0.00036 -0.00036 -0.61770 D32 2.77804 0.00001 0.00000 -0.00051 -0.00051 2.77753 D33 1.13112 0.00001 0.00000 0.00021 0.00021 1.13133 D34 -1.75668 0.00000 0.00000 0.00006 0.00006 -1.75662 D35 2.96632 0.00000 0.00000 0.00025 0.00025 2.96657 D36 0.07852 0.00000 0.00000 0.00010 0.00010 0.07862 D37 1.21106 0.00002 0.00000 -0.00015 -0.00015 1.21091 D38 -0.97403 0.00003 0.00000 0.00010 0.00010 -0.97393 D39 -2.97413 0.00001 0.00000 -0.00013 -0.00013 -2.97426 D40 2.98922 0.00001 0.00000 0.00024 0.00024 2.98946 D41 0.80413 0.00001 0.00000 0.00049 0.00049 0.80462 D42 -1.19597 0.00000 0.00000 0.00026 0.00026 -1.19571 D43 -0.58432 0.00001 0.00000 -0.00039 -0.00039 -0.58471 D44 -2.76941 0.00002 0.00000 -0.00014 -0.00014 -2.76955 D45 1.51368 0.00000 0.00000 -0.00037 -0.00037 1.51331 D46 -1.12695 -0.00001 0.00000 0.00003 0.00003 -1.12692 D47 1.11692 -0.00001 0.00000 0.00043 0.00043 1.11735 D48 -3.06661 0.00000 0.00000 0.00036 0.00036 -3.06625 D49 3.10073 -0.00001 0.00000 -0.00003 -0.00003 3.10069 D50 -0.93859 0.00000 0.00000 0.00037 0.00037 -0.93822 D51 1.16107 0.00000 0.00000 0.00030 0.00030 1.16136 D52 0.98288 0.00001 0.00000 0.00019 0.00019 0.98307 D53 -3.05643 0.00001 0.00000 0.00059 0.00059 -3.05585 D54 -0.95678 0.00002 0.00000 0.00052 0.00052 -0.95626 D55 -2.77806 0.00000 0.00000 0.00053 0.00053 -2.77754 D56 0.61733 -0.00001 0.00000 0.00036 0.00036 0.61769 D57 1.75667 0.00000 0.00000 -0.00004 -0.00004 1.75663 D58 -1.13112 -0.00001 0.00000 -0.00021 -0.00021 -1.13133 D59 -0.07853 0.00000 0.00000 -0.00007 -0.00007 -0.07860 D60 -2.96632 0.00000 0.00000 -0.00024 -0.00024 -2.96656 D61 -1.57475 -0.00001 0.00000 -0.00012 -0.00012 -1.57487 D62 0.62567 -0.00001 0.00000 -0.00027 -0.00027 0.62540 D63 2.64012 0.00000 0.00000 -0.00009 -0.00009 2.64004 D64 -0.32095 -0.00001 0.00000 0.00033 0.00033 -0.32063 D65 0.32105 0.00001 0.00000 -0.00044 -0.00044 0.32061 D66 0.64307 0.00001 0.00000 -0.00037 -0.00037 0.64270 D67 -1.29949 0.00000 0.00000 -0.00148 -0.00147 -1.30097 D68 2.36985 0.00000 0.00000 -0.00007 -0.00007 2.36978 D69 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D70 -1.79487 -0.00002 0.00000 -0.00192 -0.00192 -1.79679 D71 1.82151 -0.00002 0.00000 -0.00067 -0.00067 1.82084 D72 1.79482 0.00002 0.00000 0.00200 0.00200 1.79682 D73 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D74 -2.66684 0.00000 0.00000 0.00131 0.00131 -2.66553 D75 -1.82153 0.00002 0.00000 0.00069 0.00069 -1.82083 D76 2.66681 0.00000 0.00000 -0.00125 -0.00125 2.66556 D77 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D78 1.29550 -0.00001 0.00000 -0.00011 -0.00011 1.29540 D79 -1.83821 0.00002 0.00000 0.00072 0.00072 -1.83750 D80 -0.34873 -0.00002 0.00000 -0.00162 -0.00162 -0.35035 D81 2.80074 0.00001 0.00000 -0.00080 -0.00080 2.79994 D82 -3.05307 -0.00002 0.00000 -0.00044 -0.00044 -3.05351 D83 0.09640 0.00001 0.00000 0.00038 0.00038 0.09678 D84 -0.64311 -0.00001 0.00000 0.00043 0.00042 -0.64269 D85 1.29945 0.00000 0.00000 0.00150 0.00150 1.30096 D86 -2.36992 0.00000 0.00000 0.00016 0.00016 -2.36976 D87 -1.29549 0.00001 0.00000 0.00008 0.00008 -1.29541 D88 1.83822 -0.00002 0.00000 -0.00074 -0.00074 1.83749 D89 3.05308 0.00002 0.00000 0.00043 0.00043 3.05351 D90 -0.09639 -0.00001 0.00000 -0.00039 -0.00039 -0.09678 D91 0.34876 0.00002 0.00000 0.00156 0.00156 0.35032 D92 -2.80071 -0.00001 0.00000 0.00074 0.00074 -2.79997 D93 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D94 2.88863 0.00001 0.00000 0.00015 0.00015 2.88878 D95 -2.88864 -0.00001 0.00000 -0.00013 -0.00013 -2.88877 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 -0.15928 -0.00002 0.00000 -0.00067 -0.00067 -0.15994 D98 2.98934 0.00001 0.00000 0.00006 0.00006 2.98940 D99 0.15927 0.00002 0.00000 0.00067 0.00067 0.15994 D100 -2.98934 -0.00001 0.00000 -0.00006 -0.00006 -2.98940 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002768 0.001800 NO RMS Displacement 0.000634 0.001200 YES Predicted change in Energy=-4.758476D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.420622 0.779143 -0.518855 2 6 0 1.309101 1.365626 0.327295 3 6 0 1.309126 -1.365540 0.327433 4 6 0 2.420636 -0.779122 -0.518773 5 1 0 2.376742 1.175199 -1.538913 6 1 0 3.368481 1.142094 -0.099929 7 1 0 2.376765 -1.175285 -1.538788 8 1 0 3.368500 -1.142013 -0.099806 9 6 0 -0.343726 0.696951 -1.075354 10 1 0 0.055111 1.342951 -1.845815 11 6 0 -0.343721 -0.697001 -1.075301 12 1 0 0.055140 -1.343063 -1.845697 13 1 0 1.158315 -2.440222 0.257140 14 1 0 1.158280 2.440301 0.256904 15 6 0 0.898692 -0.701451 1.478975 16 1 0 0.369891 -1.241097 2.259998 17 6 0 0.898684 0.701643 1.478906 18 1 0 0.369874 1.241358 2.259877 19 6 0 -1.494566 1.141796 -0.258909 20 6 0 -1.494552 -1.141796 -0.258823 21 8 0 -1.929071 2.242385 -0.048859 22 8 0 -1.929048 -2.242372 -0.048687 23 8 0 -2.072202 0.000020 0.309196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515061 0.000000 3 C 2.559549 2.731166 0.000000 4 C 1.558265 2.559548 1.515060 0.000000 5 H 1.095127 2.158437 3.328424 2.204990 0.000000 6 H 1.098030 2.115073 3.272890 2.182868 1.747946 7 H 2.204989 3.328424 2.158433 1.095126 2.350484 8 H 2.182869 3.272888 2.115070 1.098031 2.902427 9 C 2.821005 2.268565 2.992257 3.182809 2.800813 10 H 2.770260 2.509066 3.692084 3.443826 2.347829 11 C 3.182801 2.992244 2.268593 2.821017 3.334815 12 H 3.443802 3.692060 2.509080 2.770257 3.438837 13 H 3.543995 3.809480 1.087487 2.225926 4.216828 14 H 2.225928 1.087487 3.809482 3.543995 2.511989 15 C 2.915433 2.401585 1.391229 2.512637 3.848907 16 H 4.001112 3.378234 2.152314 3.484329 4.929266 17 C 2.512639 1.391232 2.401583 2.915430 3.393544 18 H 3.484331 2.152316 3.378232 4.001108 4.296824 19 C 3.940531 2.873027 3.806734 4.368783 4.077567 20 C 4.368777 3.806727 2.873042 3.940533 4.689778 21 O 4.613220 3.375789 4.862575 5.316980 4.679655 22 O 5.316976 4.862573 3.375807 4.613223 5.695647 23 O 4.634454 3.646699 3.646706 4.634457 4.958796 6 7 8 9 10 6 H 0.000000 7 H 2.902424 0.000000 8 H 2.284107 1.747946 0.000000 9 C 3.863947 3.334833 4.256068 0.000000 10 H 3.750584 3.438874 4.494679 1.081664 0.000000 11 C 4.256062 2.800825 3.863964 1.393952 2.216791 12 H 4.494657 2.347825 3.750588 2.216795 2.686014 13 H 4.224372 2.511980 2.587987 3.724718 4.466752 14 H 2.587984 4.216833 4.224368 2.658986 2.615834 15 C 3.462867 3.393540 2.964219 3.166027 3.993173 16 H 4.498933 4.296819 3.817087 3.922991 4.861490 17 C 2.964223 3.848905 3.462859 2.840397 3.489507 18 H 3.817091 4.929263 4.498924 3.453893 4.118993 19 C 4.865645 4.689793 5.374990 1.479494 2.227158 20 C 5.374988 4.077564 4.865652 2.317782 3.330761 21 O 5.410851 5.695663 6.286573 2.440364 2.824006 22 O 6.286577 4.679647 5.410861 3.493839 4.474494 23 O 5.574293 4.958800 5.574295 2.321707 3.312552 11 12 13 14 15 11 C 0.000000 12 H 1.081664 0.000000 13 H 2.659010 2.615851 0.000000 14 H 3.724707 4.466732 4.880523 0.000000 15 C 2.840411 3.489511 2.140937 3.381042 0.000000 16 H 3.453912 4.119004 2.463931 4.264579 1.086668 17 C 3.166031 3.993166 3.381041 2.140937 1.403094 18 H 3.922992 4.861484 4.264578 2.463930 2.159621 19 C 2.317783 3.330768 4.487198 2.998295 3.485037 20 C 1.479490 2.227156 2.998305 4.487194 2.990228 21 O 3.493838 4.474501 5.617152 3.108762 4.358519 22 O 2.440363 2.824005 3.108776 5.617153 3.564309 23 O 2.321706 3.312555 4.048918 4.048916 3.269045 16 17 18 19 20 16 H 0.000000 17 C 2.159622 0.000000 18 H 2.482455 1.086668 0.000000 19 C 3.936912 2.990214 3.135337 0.000000 20 C 3.135358 3.485047 3.936923 2.283592 0.000000 21 O 4.769768 3.564288 3.408440 1.201753 3.418416 22 O 3.408474 4.358535 4.769789 3.418415 1.201753 23 O 3.363007 3.269045 3.363006 1.400022 1.400025 21 22 23 21 O 0.000000 22 O 4.484757 0.000000 23 O 2.275278 2.275279 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.397401 -0.779129 -0.580075 2 6 0 -1.310897 -1.365584 0.297984 3 6 0 -1.310907 1.365582 0.298012 4 6 0 -2.397407 0.779137 -0.580057 5 1 0 -2.323954 -1.175226 -1.598415 6 1 0 -3.357016 -1.142057 -0.188806 7 1 0 -2.323964 1.175258 -1.598386 8 1 0 -3.357023 1.142050 -0.188775 9 6 0 0.381927 -0.696975 -1.056157 10 1 0 0.005602 -1.343004 -1.837837 11 6 0 0.381930 0.696977 -1.056160 12 1 0 0.005588 1.343011 -1.837828 13 1 0 -1.158113 2.440261 0.232080 14 1 0 -1.158105 -2.440263 0.232041 15 6 0 -0.934054 0.701537 1.461001 16 1 0 -0.428126 1.241212 2.257014 17 6 0 -0.934053 -0.701557 1.460990 18 1 0 -0.428124 -1.241243 2.256993 19 6 0 1.508596 -1.141794 -0.206655 20 6 0 1.508596 1.141798 -0.206661 21 8 0 1.936818 -2.242376 0.015955 22 8 0 1.936821 2.242380 0.015946 23 8 0 2.069518 0.000002 0.377922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240144 0.8477144 0.6467041 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3600129867 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed endo before 3 2 - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000101 -0.000002 Ang= -0.01 deg. 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) = -612.683396788 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009678 -0.000009761 -0.000012766 2 6 0.000011881 0.000002212 0.000016776 3 6 0.000011482 -0.000002630 0.000015944 4 6 0.000010183 0.000009669 -0.000012386 5 1 -0.000008228 -0.000008415 -0.000001718 6 1 -0.000007200 0.000000077 -0.000013377 7 1 -0.000007999 0.000008180 -0.000002571 8 1 -0.000007368 0.000000191 -0.000013726 9 6 -0.000016186 -0.000012358 -0.000008466 10 1 -0.000001667 0.000002194 0.000005531 11 6 -0.000015306 0.000012009 -0.000008297 12 1 -0.000002125 -0.000001656 0.000005314 13 1 -0.000000063 -0.000001374 -0.000002769 14 1 -0.000000110 0.000001301 -0.000002956 15 6 0.000002708 -0.000008571 -0.000015081 16 1 0.000007063 -0.000001111 0.000001922 17 6 0.000002731 0.000008993 -0.000016230 18 1 0.000007165 0.000001251 0.000002014 19 6 0.000004603 0.000036530 0.000023013 20 6 0.000004138 -0.000036772 0.000023884 21 8 0.000009173 -0.000031987 0.000001010 22 8 0.000009289 0.000032168 0.000000895 23 8 -0.000023842 -0.000000140 0.000014042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036772 RMS 0.000012566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034310 RMS 0.000004720 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 --- -0.02704 0.00073 0.00163 0.00521 0.00562 Eigenvalues --- 0.00966 0.00991 0.01403 0.01410 0.01495 Eigenvalues --- 0.01507 0.01672 0.02009 0.02167 0.02629 Eigenvalues --- 0.02860 0.02867 0.03230 0.03694 0.03814 Eigenvalues --- 0.03920 0.04019 0.04139 0.04423 0.04571 Eigenvalues --- 0.05127 0.05735 0.06041 0.06936 0.07278 Eigenvalues --- 0.07864 0.09227 0.10650 0.11568 0.11911 Eigenvalues --- 0.12466 0.13118 0.15136 0.16606 0.22654 Eigenvalues --- 0.22978 0.23258 0.24379 0.25518 0.25684 Eigenvalues --- 0.26195 0.27746 0.28370 0.28943 0.29213 Eigenvalues --- 0.31386 0.32598 0.32728 0.32937 0.33070 Eigenvalues --- 0.33373 0.33451 0.34065 0.40281 0.41581 Eigenvalues --- 0.43819 0.80575 0.82172 Eigenvectors required to have negative eigenvalues: R9 R5 D56 D31 D3 1 0.52653 0.52607 -0.14581 0.14574 -0.13880 D43 D32 D55 D76 D74 1 0.13858 0.13621 -0.13617 0.13316 -0.13286 RFO step: Lambda0=9.132687199D-09 Lambda=-1.64708421D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00000 0.00000 0.00002 0.00002 2.86307 R2 2.94469 -0.00001 0.00000 -0.00006 -0.00006 2.94464 R3 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R4 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07494 R5 4.28697 0.00000 0.00000 -0.00030 -0.00030 4.28667 R6 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R7 2.62905 -0.00001 0.00000 0.00002 0.00002 2.62907 R8 2.86305 0.00000 0.00000 0.00003 0.00003 2.86308 R9 4.28702 0.00000 0.00000 -0.00039 -0.00039 4.28663 R10 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R11 2.62904 -0.00001 0.00000 0.00003 0.00003 2.62907 R12 2.06949 -0.00001 0.00000 -0.00003 -0.00003 2.06946 R13 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07494 R14 4.43675 0.00000 0.00000 -0.00019 -0.00019 4.43656 R15 4.43675 0.00000 0.00000 -0.00017 -0.00017 4.43657 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.63419 -0.00001 0.00000 0.00004 0.00004 2.63423 R18 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R19 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R20 2.79583 0.00000 0.00000 0.00003 0.00003 2.79586 R21 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R22 2.65146 0.00001 0.00000 -0.00003 -0.00003 2.65143 R23 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R24 2.27098 -0.00003 0.00000 -0.00005 -0.00005 2.27093 R25 2.64566 0.00001 0.00000 0.00005 0.00005 2.64571 R26 2.27098 -0.00003 0.00000 -0.00005 -0.00005 2.27093 R27 2.64566 0.00001 0.00000 0.00004 0.00004 2.64570 A1 1.96826 0.00000 0.00000 0.00000 0.00000 1.96826 A2 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A3 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A4 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94083 A5 1.90765 0.00000 0.00000 0.00005 0.00005 1.90770 A6 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A7 1.64597 0.00000 0.00000 0.00004 0.00004 1.64601 A8 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A9 2.08746 0.00000 0.00000 0.00000 0.00000 2.08745 A10 1.72159 0.00000 0.00000 0.00002 0.00002 1.72161 A11 1.72763 0.00000 0.00000 -0.00002 -0.00002 1.72761 A12 2.07637 0.00000 0.00000 0.00000 0.00000 2.07636 A13 1.64596 0.00000 0.00000 0.00005 0.00005 1.64602 A14 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A15 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08745 A16 1.72158 0.00000 0.00000 0.00003 0.00003 1.72161 A17 1.72763 0.00000 0.00000 -0.00001 -0.00001 1.72762 A18 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A19 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A20 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94083 A21 1.90765 0.00000 0.00000 0.00005 0.00005 1.90770 A22 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A23 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A24 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A25 1.75913 0.00000 0.00000 0.00001 0.00001 1.75914 A26 1.75913 0.00000 0.00000 0.00001 0.00001 1.75914 A27 1.56652 0.00000 0.00000 -0.00001 -0.00001 1.56652 A28 1.86997 0.00000 0.00000 0.00000 0.00000 1.86997 A29 1.70813 0.00000 0.00000 0.00006 0.00006 1.70819 A30 2.21087 0.00000 0.00000 0.00000 0.00000 2.21087 A31 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A32 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A33 1.80167 0.00000 0.00000 0.00000 0.00000 1.80167 A34 1.86996 0.00000 0.00000 0.00002 0.00002 1.86998 A35 1.56651 0.00000 0.00000 0.00001 0.00001 1.56653 A36 1.70813 0.00000 0.00000 0.00007 0.00007 1.70820 A37 2.21088 0.00000 0.00000 -0.00001 -0.00001 2.21086 A38 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A39 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A40 1.80169 0.00000 0.00000 -0.00003 -0.00003 1.80166 A41 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A42 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06836 A43 2.09052 0.00000 0.00000 0.00001 0.00001 2.09053 A44 2.06838 0.00000 0.00000 -0.00001 -0.00001 2.06837 A45 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A46 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A47 2.28241 0.00000 0.00000 -0.00001 -0.00001 2.28241 A48 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A49 2.12561 0.00000 0.00000 -0.00002 -0.00002 2.12560 A50 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28240 A51 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A52 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A53 1.90738 -0.00001 0.00000 -0.00001 -0.00001 1.90736 D1 -1.21092 0.00000 0.00000 0.00004 0.00004 -1.21088 D2 -2.98948 0.00000 0.00000 0.00000 0.00000 -2.98948 D3 0.58471 0.00000 0.00000 0.00004 0.00004 0.58475 D4 0.97392 0.00000 0.00000 -0.00005 -0.00005 0.97386 D5 -0.80464 0.00000 0.00000 -0.00010 -0.00010 -0.80474 D6 2.76955 -0.00001 0.00000 -0.00006 -0.00006 2.76949 D7 2.97425 0.00000 0.00000 -0.00003 -0.00003 2.97422 D8 1.19569 0.00000 0.00000 -0.00007 -0.00007 1.19562 D9 -1.51331 0.00000 0.00000 -0.00003 -0.00003 -1.51334 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.17849 0.00000 0.00000 -0.00008 -0.00008 2.17842 D12 -2.07473 0.00000 0.00000 -0.00005 -0.00005 -2.07478 D13 -2.17849 0.00000 0.00000 0.00008 0.00008 -2.17841 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.02996 0.00000 0.00000 0.00003 0.00003 2.02999 D16 2.07474 0.00000 0.00000 0.00005 0.00005 2.07478 D17 -2.02995 0.00000 0.00000 -0.00003 -0.00003 -2.02999 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.62537 0.00000 0.00000 0.00010 0.00010 -0.62527 D20 1.57489 0.00000 0.00000 0.00003 0.00003 1.57492 D21 -2.64002 0.00000 0.00000 0.00008 0.00008 -2.63993 D22 -1.11736 0.00000 0.00000 0.00000 0.00000 -1.11736 D23 1.12691 0.00000 0.00000 0.00000 0.00000 1.12690 D24 3.06624 0.00000 0.00000 0.00002 0.00002 3.06626 D25 0.93821 0.00000 0.00000 0.00000 0.00000 0.93821 D26 -3.10070 0.00000 0.00000 0.00000 0.00000 -3.10071 D27 -1.16137 0.00000 0.00000 0.00003 0.00003 -1.16135 D28 3.05584 0.00000 0.00000 0.00000 0.00000 3.05583 D29 -0.98308 0.00000 0.00000 0.00000 0.00000 -0.98309 D30 0.95625 0.00000 0.00000 0.00002 0.00002 0.95627 D31 -0.61770 0.00000 0.00000 -0.00003 -0.00003 -0.61773 D32 2.77753 0.00000 0.00000 -0.00005 -0.00005 2.77748 D33 1.13133 0.00000 0.00000 0.00000 0.00000 1.13133 D34 -1.75662 0.00000 0.00000 -0.00002 -0.00002 -1.75664 D35 2.96657 0.00000 0.00000 0.00001 0.00001 2.96658 D36 0.07862 0.00000 0.00000 -0.00001 -0.00001 0.07861 D37 1.21091 0.00000 0.00000 -0.00002 -0.00002 1.21088 D38 -0.97393 0.00000 0.00000 0.00008 0.00008 -0.97386 D39 -2.97426 0.00000 0.00000 0.00005 0.00005 -2.97422 D40 2.98946 0.00000 0.00000 0.00003 0.00003 2.98949 D41 0.80462 0.00000 0.00000 0.00013 0.00013 0.80475 D42 -1.19571 0.00000 0.00000 0.00010 0.00010 -1.19561 D43 -0.58471 0.00000 0.00000 -0.00005 -0.00005 -0.58476 D44 -2.76955 0.00001 0.00000 0.00005 0.00005 -2.76949 D45 1.51331 0.00000 0.00000 0.00002 0.00002 1.51333 D46 -1.12692 0.00000 0.00000 0.00003 0.00003 -1.12689 D47 1.11735 0.00000 0.00000 0.00002 0.00002 1.11737 D48 -3.06625 0.00000 0.00000 0.00000 0.00000 -3.06625 D49 3.10069 0.00000 0.00000 0.00002 0.00002 3.10071 D50 -0.93822 0.00000 0.00000 0.00002 0.00002 -0.93820 D51 1.16136 0.00000 0.00000 -0.00001 -0.00001 1.16135 D52 0.98307 0.00000 0.00000 0.00003 0.00003 0.98309 D53 -3.05585 0.00000 0.00000 0.00002 0.00002 -3.05582 D54 -0.95626 0.00000 0.00000 0.00000 0.00000 -0.95626 D55 -2.77754 0.00000 0.00000 0.00006 0.00006 -2.77748 D56 0.61769 0.00000 0.00000 0.00006 0.00006 0.61775 D57 1.75663 0.00000 0.00000 0.00000 0.00000 1.75663 D58 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D59 -0.07860 0.00000 0.00000 -0.00002 -0.00002 -0.07863 D60 -2.96656 0.00000 0.00000 -0.00003 -0.00003 -2.96659 D61 -1.57487 0.00000 0.00000 -0.00007 -0.00007 -1.57494 D62 0.62540 0.00000 0.00000 -0.00014 -0.00014 0.62526 D63 2.64004 0.00000 0.00000 -0.00012 -0.00012 2.63992 D64 -0.32063 0.00000 0.00000 -0.00006 -0.00006 -0.32068 D65 0.32061 0.00000 0.00000 0.00009 0.00009 0.32069 D66 0.64270 0.00000 0.00000 0.00005 0.00005 0.64275 D67 -1.30097 0.00000 0.00000 0.00005 0.00005 -1.30092 D68 2.36978 0.00000 0.00000 0.00011 0.00011 2.36989 D69 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D70 -1.79679 0.00000 0.00000 -0.00004 -0.00004 -1.79683 D71 1.82084 0.00000 0.00000 0.00007 0.00007 1.82091 D72 1.79682 0.00000 0.00000 -0.00002 -0.00002 1.79680 D73 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D74 -2.66553 0.00000 0.00000 0.00007 0.00007 -2.66546 D75 -1.82083 0.00000 0.00000 -0.00008 -0.00008 -1.82092 D76 2.66556 0.00000 0.00000 -0.00011 -0.00011 2.66544 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 1.29540 0.00000 0.00000 -0.00004 -0.00004 1.29536 D79 -1.83750 0.00000 0.00000 -0.00015 -0.00015 -1.83765 D80 -0.35035 0.00000 0.00000 -0.00006 -0.00006 -0.35041 D81 2.79994 0.00000 0.00000 -0.00017 -0.00017 2.79977 D82 -3.05351 0.00000 0.00000 -0.00001 -0.00001 -3.05352 D83 0.09678 0.00000 0.00000 -0.00012 -0.00012 0.09666 D84 -0.64269 0.00000 0.00000 -0.00006 -0.00006 -0.64275 D85 1.30096 0.00000 0.00000 -0.00003 -0.00003 1.30093 D86 -2.36976 0.00000 0.00000 -0.00015 -0.00015 -2.36991 D87 -1.29541 0.00000 0.00000 0.00006 0.00006 -1.29535 D88 1.83749 0.00000 0.00000 0.00017 0.00017 1.83765 D89 3.05351 0.00000 0.00000 0.00001 0.00001 3.05352 D90 -0.09678 0.00000 0.00000 0.00012 0.00012 -0.09667 D91 0.35032 0.00000 0.00000 0.00011 0.00011 0.35043 D92 -2.79997 0.00000 0.00000 0.00022 0.00022 -2.79975 D93 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D94 2.88878 0.00000 0.00000 0.00000 0.00000 2.88878 D95 -2.88877 0.00000 0.00000 -0.00002 -0.00002 -2.88879 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 -0.15994 0.00001 0.00000 0.00020 0.00020 -0.15974 D98 2.98940 0.00000 0.00000 0.00010 0.00010 2.98950 D99 0.15994 -0.00001 0.00000 -0.00020 -0.00020 0.15974 D100 -2.98940 0.00000 0.00000 -0.00010 -0.00010 -2.98950 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-3.669066D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5583 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,6) 1.098 -DE/DX = 0.0 ! ! R5 R(2,9) 2.2686 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,11) 2.2686 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3912 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,8) 1.098 -DE/DX = 0.0 ! ! R14 R(5,10) 2.3478 -DE/DX = 0.0 ! ! R15 R(7,12) 2.3478 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R17 R(9,11) 1.394 -DE/DX = 0.0 ! ! R18 R(9,19) 1.4795 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0817 -DE/DX = 0.0 ! ! R20 R(11,20) 1.4795 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0867 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4031 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0867 -DE/DX = 0.0 ! ! R24 R(19,21) 1.2018 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4 -DE/DX = 0.0 ! ! R26 R(20,22) 1.2018 -DE/DX = 0.0 ! ! R27 R(20,23) 1.4 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7729 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.5372 -DE/DX = 0.0 ! ! A3 A(2,1,6) 106.9943 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.2047 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.3003 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6891 -DE/DX = 0.0 ! ! A7 A(1,2,9) 94.3072 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.6243 -DE/DX = 0.0 ! ! A9 A(1,2,17) 119.6024 -DE/DX = 0.0 ! ! A10 A(9,2,14) 98.6396 -DE/DX = 0.0 ! ! A11 A(9,2,17) 98.9862 -DE/DX = 0.0 ! ! A12 A(14,2,17) 118.967 -DE/DX = 0.0 ! ! A13 A(4,3,11) 94.3067 -DE/DX = 0.0 ! ! A14 A(4,3,13) 116.6244 -DE/DX = 0.0 ! ! A15 A(4,3,15) 119.6026 -DE/DX = 0.0 ! ! A16 A(11,3,13) 98.6395 -DE/DX = 0.0 ! ! A17 A(11,3,15) 98.9858 -DE/DX = 0.0 ! ! A18 A(13,3,15) 118.9673 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.773 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.2048 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.3004 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.5371 -DE/DX = 0.0 ! ! A23 A(3,4,8) 106.9941 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6891 -DE/DX = 0.0 ! ! A25 A(1,5,10) 100.7905 -DE/DX = 0.0 ! ! A26 A(4,7,12) 100.7905 -DE/DX = 0.0 ! ! A27 A(2,9,10) 89.7551 -DE/DX = 0.0 ! ! A28 A(2,9,11) 107.1414 -DE/DX = 0.0 ! ! A29 A(2,9,19) 97.8688 -DE/DX = 0.0 ! ! A30 A(10,9,11) 126.6735 -DE/DX = 0.0 ! ! A31 A(10,9,19) 120.0211 -DE/DX = 0.0 ! ! A32 A(11,9,19) 107.497 -DE/DX = 0.0 ! ! A33 A(5,10,9) 103.2282 -DE/DX = 0.0 ! ! A34 A(3,11,9) 107.1407 -DE/DX = 0.0 ! ! A35 A(3,11,12) 89.7545 -DE/DX = 0.0 ! ! A36 A(3,11,20) 97.8684 -DE/DX = 0.0 ! ! A37 A(9,11,12) 126.6739 -DE/DX = 0.0 ! ! A38 A(9,11,20) 107.4972 -DE/DX = 0.0 ! ! A39 A(12,11,20) 120.0212 -DE/DX = 0.0 ! ! A40 A(7,12,11) 103.2292 -DE/DX = 0.0 ! ! A41 A(3,15,16) 120.0939 -DE/DX = 0.0 ! ! A42 A(3,15,17) 118.5093 -DE/DX = 0.0 ! ! A43 A(16,15,17) 119.7778 -DE/DX = 0.0 ! ! A44 A(2,17,15) 118.5093 -DE/DX = 0.0 ! ! A45 A(2,17,18) 120.0938 -DE/DX = 0.0 ! ! A46 A(15,17,18) 119.7778 -DE/DX = 0.0 ! ! A47 A(9,19,21) 130.7727 -DE/DX = 0.0 ! ! A48 A(9,19,23) 107.4368 -DE/DX = 0.0 ! ! A49 A(21,19,23) 121.7886 -DE/DX = 0.0 ! ! A50 A(11,20,22) 130.7729 -DE/DX = 0.0 ! ! A51 A(11,20,23) 107.4368 -DE/DX = 0.0 ! ! A52 A(22,20,23) 121.7885 -DE/DX = 0.0 ! ! A53 A(19,23,20) 109.2846 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -69.3806 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -171.2844 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 33.5013 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 55.8013 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -46.1024 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 158.6833 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 170.412 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 68.5082 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -86.7061 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.8186 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -118.8734 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.8184 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0001 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.3081 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 118.8737 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.3078 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0002 -DE/DX = 0.0 ! ! D19 D(2,1,5,10) -35.8312 -DE/DX = 0.0 ! ! D20 D(4,1,5,10) 90.2345 -DE/DX = 0.0 ! ! D21 D(6,1,5,10) -151.2618 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -64.02 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 64.5671 -DE/DX = 0.0 ! ! D24 D(1,2,9,19) 175.6826 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) 53.7556 -DE/DX = 0.0 ! ! D26 D(14,2,9,11) -177.6573 -DE/DX = 0.0 ! ! D27 D(14,2,9,19) -66.5418 -DE/DX = 0.0 ! ! D28 D(17,2,9,10) 175.0865 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -56.3264 -DE/DX = 0.0 ! ! D30 D(17,2,9,19) 54.7891 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -35.3917 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 159.141 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 64.8206 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -100.6467 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 169.9719 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 4.5046 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 69.3799 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -55.8022 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -170.4127 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 171.2833 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 46.1013 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -68.5092 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -33.5013 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -158.6834 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 86.7061 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -64.5678 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 64.0194 -DE/DX = 0.0 ! ! D48 D(4,3,11,20) -175.6832 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 177.6567 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) -53.7561 -DE/DX = 0.0 ! ! D51 D(13,3,11,20) 66.5413 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 56.3257 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -175.0871 -DE/DX = 0.0 ! ! D54 D(15,3,11,20) -54.7897 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -159.1411 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 35.391 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) 100.6474 -DE/DX = 0.0 ! ! D58 D(11,3,15,17) -64.8205 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -4.5037 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -169.9715 -DE/DX = 0.0 ! ! D61 D(1,4,7,12) -90.2332 -DE/DX = 0.0 ! ! D62 D(3,4,7,12) 35.8326 -DE/DX = 0.0 ! ! D63 D(8,4,7,12) 151.2629 -DE/DX = 0.0 ! ! D64 D(1,5,10,9) -18.3705 -DE/DX = 0.0 ! ! D65 D(4,7,12,11) 18.3693 -DE/DX = 0.0 ! ! D66 D(2,9,10,5) 36.8241 -DE/DX = 0.0 ! ! D67 D(11,9,10,5) -74.5399 -DE/DX = 0.0 ! ! D68 D(19,9,10,5) 135.7785 -DE/DX = 0.0 ! ! D69 D(2,9,11,3) 0.0004 -DE/DX = 0.0 ! ! D70 D(2,9,11,12) -102.9483 -DE/DX = 0.0 ! ! D71 D(2,9,11,20) 104.3265 -DE/DX = 0.0 ! ! D72 D(10,9,11,3) 102.9503 -DE/DX = 0.0 ! ! D73 D(10,9,11,12) 0.0016 -DE/DX = 0.0 ! ! D74 D(10,9,11,20) -152.7236 -DE/DX = 0.0 ! ! D75 D(19,9,11,3) -104.3261 -DE/DX = 0.0 ! ! D76 D(19,9,11,12) 152.7251 -DE/DX = 0.0 ! ! D77 D(19,9,11,20) -0.0001 -DE/DX = 0.0 ! ! D78 D(2,9,19,21) 74.2207 -DE/DX = 0.0 ! ! D79 D(2,9,19,23) -105.2808 -DE/DX = 0.0 ! ! D80 D(10,9,19,21) -20.0735 -DE/DX = 0.0 ! ! D81 D(10,9,19,23) 160.425 -DE/DX = 0.0 ! ! D82 D(11,9,19,21) -174.9531 -DE/DX = 0.0 ! ! D83 D(11,9,19,23) 5.5453 -DE/DX = 0.0 ! ! D84 D(3,11,12,7) -36.8234 -DE/DX = 0.0 ! ! D85 D(9,11,12,7) 74.5393 -DE/DX = 0.0 ! ! D86 D(20,11,12,7) -135.7772 -DE/DX = 0.0 ! ! D87 D(3,11,20,22) -74.2214 -DE/DX = 0.0 ! ! D88 D(3,11,20,23) 105.2802 -DE/DX = 0.0 ! ! D89 D(9,11,20,22) 174.9532 -DE/DX = 0.0 ! ! D90 D(9,11,20,23) -5.5452 -DE/DX = 0.0 ! ! D91 D(12,11,20,22) 20.0719 -DE/DX = 0.0 ! ! D92 D(12,11,20,23) -160.4265 -DE/DX = 0.0 ! ! D93 D(3,15,17,2) 0.0005 -DE/DX = 0.0 ! ! D94 D(3,15,17,18) 165.5149 -DE/DX = 0.0 ! ! D95 D(16,15,17,2) -165.5145 -DE/DX = 0.0 ! ! D96 D(16,15,17,18) -0.0001 -DE/DX = 0.0 ! ! D97 D(9,19,23,20) -9.164 -DE/DX = 0.0 ! ! D98 D(21,19,23,20) 171.2801 -DE/DX = 0.0 ! ! D99 D(11,20,23,19) 9.164 -DE/DX = 0.0 ! ! D100 D(22,20,23,19) -171.28 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.420622 0.779143 -0.518855 2 6 0 1.309101 1.365626 0.327295 3 6 0 1.309126 -1.365540 0.327433 4 6 0 2.420636 -0.779122 -0.518773 5 1 0 2.376742 1.175199 -1.538913 6 1 0 3.368481 1.142094 -0.099929 7 1 0 2.376765 -1.175285 -1.538788 8 1 0 3.368500 -1.142013 -0.099806 9 6 0 -0.343726 0.696951 -1.075354 10 1 0 0.055111 1.342951 -1.845815 11 6 0 -0.343721 -0.697001 -1.075301 12 1 0 0.055140 -1.343063 -1.845697 13 1 0 1.158315 -2.440222 0.257140 14 1 0 1.158280 2.440301 0.256904 15 6 0 0.898692 -0.701451 1.478975 16 1 0 0.369891 -1.241097 2.259998 17 6 0 0.898684 0.701643 1.478906 18 1 0 0.369874 1.241358 2.259877 19 6 0 -1.494566 1.141796 -0.258909 20 6 0 -1.494552 -1.141796 -0.258823 21 8 0 -1.929071 2.242385 -0.048859 22 8 0 -1.929048 -2.242372 -0.048687 23 8 0 -2.072202 0.000020 0.309196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515061 0.000000 3 C 2.559549 2.731166 0.000000 4 C 1.558265 2.559548 1.515060 0.000000 5 H 1.095127 2.158437 3.328424 2.204990 0.000000 6 H 1.098030 2.115073 3.272890 2.182868 1.747946 7 H 2.204989 3.328424 2.158433 1.095126 2.350484 8 H 2.182869 3.272888 2.115070 1.098031 2.902427 9 C 2.821005 2.268565 2.992257 3.182809 2.800813 10 H 2.770260 2.509066 3.692084 3.443826 2.347829 11 C 3.182801 2.992244 2.268593 2.821017 3.334815 12 H 3.443802 3.692060 2.509080 2.770257 3.438837 13 H 3.543995 3.809480 1.087487 2.225926 4.216828 14 H 2.225928 1.087487 3.809482 3.543995 2.511989 15 C 2.915433 2.401585 1.391229 2.512637 3.848907 16 H 4.001112 3.378234 2.152314 3.484329 4.929266 17 C 2.512639 1.391232 2.401583 2.915430 3.393544 18 H 3.484331 2.152316 3.378232 4.001108 4.296824 19 C 3.940531 2.873027 3.806734 4.368783 4.077567 20 C 4.368777 3.806727 2.873042 3.940533 4.689778 21 O 4.613220 3.375789 4.862575 5.316980 4.679655 22 O 5.316976 4.862573 3.375807 4.613223 5.695647 23 O 4.634454 3.646699 3.646706 4.634457 4.958796 6 7 8 9 10 6 H 0.000000 7 H 2.902424 0.000000 8 H 2.284107 1.747946 0.000000 9 C 3.863947 3.334833 4.256068 0.000000 10 H 3.750584 3.438874 4.494679 1.081664 0.000000 11 C 4.256062 2.800825 3.863964 1.393952 2.216791 12 H 4.494657 2.347825 3.750588 2.216795 2.686014 13 H 4.224372 2.511980 2.587987 3.724718 4.466752 14 H 2.587984 4.216833 4.224368 2.658986 2.615834 15 C 3.462867 3.393540 2.964219 3.166027 3.993173 16 H 4.498933 4.296819 3.817087 3.922991 4.861490 17 C 2.964223 3.848905 3.462859 2.840397 3.489507 18 H 3.817091 4.929263 4.498924 3.453893 4.118993 19 C 4.865645 4.689793 5.374990 1.479494 2.227158 20 C 5.374988 4.077564 4.865652 2.317782 3.330761 21 O 5.410851 5.695663 6.286573 2.440364 2.824006 22 O 6.286577 4.679647 5.410861 3.493839 4.474494 23 O 5.574293 4.958800 5.574295 2.321707 3.312552 11 12 13 14 15 11 C 0.000000 12 H 1.081664 0.000000 13 H 2.659010 2.615851 0.000000 14 H 3.724707 4.466732 4.880523 0.000000 15 C 2.840411 3.489511 2.140937 3.381042 0.000000 16 H 3.453912 4.119004 2.463931 4.264579 1.086668 17 C 3.166031 3.993166 3.381041 2.140937 1.403094 18 H 3.922992 4.861484 4.264578 2.463930 2.159621 19 C 2.317783 3.330768 4.487198 2.998295 3.485037 20 C 1.479490 2.227156 2.998305 4.487194 2.990228 21 O 3.493838 4.474501 5.617152 3.108762 4.358519 22 O 2.440363 2.824005 3.108776 5.617153 3.564309 23 O 2.321706 3.312555 4.048918 4.048916 3.269045 16 17 18 19 20 16 H 0.000000 17 C 2.159622 0.000000 18 H 2.482455 1.086668 0.000000 19 C 3.936912 2.990214 3.135337 0.000000 20 C 3.135358 3.485047 3.936923 2.283592 0.000000 21 O 4.769768 3.564288 3.408440 1.201753 3.418416 22 O 3.408474 4.358535 4.769789 3.418415 1.201753 23 O 3.363007 3.269045 3.363006 1.400022 1.400025 21 22 23 21 O 0.000000 22 O 4.484757 0.000000 23 O 2.275278 2.275279 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.397401 -0.779129 -0.580075 2 6 0 -1.310897 -1.365584 0.297984 3 6 0 -1.310907 1.365582 0.298012 4 6 0 -2.397407 0.779137 -0.580057 5 1 0 -2.323954 -1.175226 -1.598415 6 1 0 -3.357016 -1.142057 -0.188806 7 1 0 -2.323964 1.175258 -1.598386 8 1 0 -3.357023 1.142050 -0.188775 9 6 0 0.381927 -0.696975 -1.056157 10 1 0 0.005602 -1.343004 -1.837837 11 6 0 0.381930 0.696977 -1.056160 12 1 0 0.005588 1.343011 -1.837828 13 1 0 -1.158113 2.440261 0.232080 14 1 0 -1.158105 -2.440263 0.232041 15 6 0 -0.934054 0.701537 1.461001 16 1 0 -0.428126 1.241212 2.257014 17 6 0 -0.934053 -0.701557 1.460990 18 1 0 -0.428124 -1.241243 2.256993 19 6 0 1.508596 -1.141794 -0.206655 20 6 0 1.508596 1.141798 -0.206661 21 8 0 1.936818 -2.242376 0.015955 22 8 0 1.936821 2.242380 0.015946 23 8 0 2.069518 0.000002 0.377922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240144 0.8477144 0.6467041 ********************************************************************** 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) (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) (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 -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23147 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12095 -1.05652 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62294 -0.61481 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35778 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01827 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10259 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22064 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30572 0.32445 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45560 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61789 Alpha virt. eigenvalues -- 0.62010 0.63277 0.64372 0.65596 0.67822 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89301 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94388 0.97258 0.99760 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15944 1.18249 1.19677 1.23766 Alpha virt. eigenvalues -- 1.24275 1.31783 1.35069 1.35627 1.37405 Alpha virt. eigenvalues -- 1.38491 1.40375 1.43686 1.45296 1.48596 Alpha virt. eigenvalues -- 1.50205 1.51620 1.52380 1.61580 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71423 1.72023 1.73004 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79643 1.80455 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86522 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96029 1.98628 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05346 2.07175 2.08676 2.08811 Alpha virt. eigenvalues -- 2.13515 2.14458 2.22480 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29541 2.31459 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42273 2.46730 Alpha virt. eigenvalues -- 2.52134 2.57990 2.58159 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67076 2.67365 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72638 2.81354 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99338 3.03257 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09578 4.10945 4.17761 4.30257 Alpha virt. eigenvalues -- 4.34169 4.40750 4.41729 4.50915 4.54854 Alpha virt. eigenvalues -- 4.55466 4.74079 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061522 0.372818 -0.031952 0.327541 0.364443 0.375141 2 C 0.372818 4.989183 -0.021649 -0.031952 -0.033832 -0.035600 3 C -0.031952 -0.021649 4.989179 0.372819 0.001400 0.001682 4 C 0.327541 -0.031952 0.372819 5.061522 -0.029462 -0.032131 5 H 0.364443 -0.033832 0.001400 -0.029462 0.587028 -0.037927 6 H 0.375141 -0.035600 0.001682 -0.032131 -0.037927 0.570721 7 H -0.029462 0.001400 -0.033832 0.364443 -0.009547 0.004233 8 H -0.032131 0.001682 -0.035601 0.375141 0.004233 -0.011446 9 C -0.012739 0.100614 -0.018688 -0.010357 -0.005205 0.002100 10 H -0.003138 -0.009879 0.000942 -0.000388 0.004556 0.000061 11 C -0.010357 -0.018689 0.100611 -0.012738 0.001199 0.000187 12 H -0.000388 0.000942 -0.009878 -0.003138 -0.000242 0.000014 13 H 0.004711 0.000227 0.364728 -0.045645 -0.000142 -0.000094 14 H -0.045645 0.364728 0.000227 0.004711 -0.001301 -0.000718 15 C -0.028370 -0.042801 0.546506 -0.031222 0.000743 0.001668 16 H -0.000087 0.005500 -0.047014 0.005056 0.000012 -0.000002 17 C -0.031222 0.546504 -0.042801 -0.028370 0.003594 -0.005809 18 H 0.005056 -0.047013 0.005500 -0.000087 -0.000151 -0.000088 19 C 0.000741 -0.005492 0.000234 0.000133 0.000255 -0.000028 20 C 0.000133 0.000234 -0.005491 0.000741 -0.000019 0.000002 21 O 0.000089 -0.002597 0.000023 0.000000 0.000004 -0.000001 22 O 0.000000 0.000023 -0.002597 0.000089 0.000000 0.000000 23 O -0.000007 -0.002028 -0.002028 -0.000007 0.000000 0.000000 7 8 9 10 11 12 1 C -0.029462 -0.032131 -0.012739 -0.003138 -0.010357 -0.000388 2 C 0.001400 0.001682 0.100614 -0.009879 -0.018689 0.000942 3 C -0.033832 -0.035601 -0.018688 0.000942 0.100611 -0.009878 4 C 0.364443 0.375141 -0.010357 -0.000388 -0.012738 -0.003138 5 H -0.009547 0.004233 -0.005205 0.004556 0.001199 -0.000242 6 H 0.004233 -0.011446 0.002100 0.000061 0.000187 0.000014 7 H 0.587027 -0.037927 0.001199 -0.000242 -0.005205 0.004556 8 H -0.037927 0.570721 0.000187 0.000014 0.002100 0.000061 9 C 0.001199 0.000187 5.397031 0.356128 0.368534 -0.030384 10 H -0.000242 0.000014 0.356128 0.527682 -0.030384 -0.002602 11 C -0.005205 0.002100 0.368534 -0.030384 5.397025 0.356128 12 H 0.004556 0.000061 -0.030384 -0.002602 0.356128 0.527683 13 H -0.001301 -0.000718 0.001415 -0.000042 -0.013634 -0.000242 14 H -0.000142 -0.000094 -0.013635 -0.000242 0.001415 -0.000042 15 C 0.003594 -0.005809 -0.030006 0.000617 -0.003728 0.000292 16 H -0.000151 -0.000088 -0.000077 0.000007 0.000664 -0.000073 17 C 0.000743 0.001668 -0.003730 0.000292 -0.030007 0.000617 18 H 0.000012 -0.000002 0.000664 -0.000073 -0.000077 0.000007 19 C -0.000019 0.000002 0.325406 -0.026622 -0.030438 0.003713 20 C 0.000255 -0.000028 -0.030438 0.003712 0.325409 -0.026622 21 O 0.000000 0.000000 -0.074188 0.000418 0.003664 -0.000034 22 O 0.000004 -0.000001 0.003664 -0.000034 -0.074188 0.000418 23 O 0.000000 0.000000 -0.099419 0.002655 -0.099418 0.002655 13 14 15 16 17 18 1 C 0.004711 -0.045645 -0.028370 -0.000087 -0.031222 0.005056 2 C 0.000227 0.364728 -0.042801 0.005500 0.546504 -0.047013 3 C 0.364728 0.000227 0.546506 -0.047014 -0.042801 0.005500 4 C -0.045645 0.004711 -0.031222 0.005056 -0.028370 -0.000087 5 H -0.000142 -0.001301 0.000743 0.000012 0.003594 -0.000151 6 H -0.000094 -0.000718 0.001668 -0.000002 -0.005809 -0.000088 7 H -0.001301 -0.000142 0.003594 -0.000151 0.000743 0.000012 8 H -0.000718 -0.000094 -0.005809 -0.000088 0.001668 -0.000002 9 C 0.001415 -0.013635 -0.030006 -0.000077 -0.003730 0.000664 10 H -0.000042 -0.000242 0.000617 0.000007 0.000292 -0.000073 11 C -0.013634 0.001415 -0.003728 0.000664 -0.030007 -0.000077 12 H -0.000242 -0.000042 0.000292 -0.000073 0.000617 0.000007 13 H 0.559471 -0.000004 -0.038226 -0.006575 0.006671 -0.000121 14 H -0.000004 0.559472 0.006671 -0.000121 -0.038226 -0.006575 15 C -0.038226 0.006671 4.895970 0.372195 0.512228 -0.045389 16 H -0.006575 -0.000121 0.372195 0.557650 -0.045389 -0.006169 17 C 0.006671 -0.038226 0.512228 -0.045389 4.895975 0.372195 18 H -0.000121 -0.006575 -0.045389 -0.006169 0.372195 0.557649 19 C -0.000021 -0.000206 -0.000912 -0.000066 -0.002568 0.001551 20 C -0.000206 -0.000021 -0.002568 0.001551 -0.000912 -0.000066 21 O 0.000000 0.002777 0.000144 0.000002 -0.002276 0.000300 22 O 0.002777 0.000000 -0.002276 0.000300 0.000144 0.000002 23 O 0.000070 0.000070 0.003592 -0.000306 0.003592 -0.000306 19 20 21 22 23 1 C 0.000741 0.000133 0.000089 0.000000 -0.000007 2 C -0.005492 0.000234 -0.002597 0.000023 -0.002028 3 C 0.000234 -0.005491 0.000023 -0.002597 -0.002028 4 C 0.000133 0.000741 0.000000 0.000089 -0.000007 5 H 0.000255 -0.000019 0.000004 0.000000 0.000000 6 H -0.000028 0.000002 -0.000001 0.000000 0.000000 7 H -0.000019 0.000255 0.000000 0.000004 0.000000 8 H 0.000002 -0.000028 0.000000 -0.000001 0.000000 9 C 0.325406 -0.030438 -0.074188 0.003664 -0.099419 10 H -0.026622 0.003712 0.000418 -0.000034 0.002655 11 C -0.030438 0.325409 0.003664 -0.074188 -0.099418 12 H 0.003713 -0.026622 -0.000034 0.000418 0.002655 13 H -0.000021 -0.000206 0.000000 0.002777 0.000070 14 H -0.000206 -0.000021 0.002777 0.000000 0.000070 15 C -0.000912 -0.002568 0.000144 -0.002276 0.003592 16 H -0.000066 0.001551 0.000002 0.000300 -0.000306 17 C -0.002568 -0.000912 -0.002276 0.000144 0.003592 18 H 0.001551 -0.000066 0.000300 0.000002 -0.000306 19 C 4.305775 -0.025548 0.610119 0.000059 0.215544 20 C -0.025548 4.305773 0.000059 0.610120 0.215542 21 O 0.610119 0.000059 7.984641 -0.000027 -0.065067 22 O 0.000059 0.610120 -0.000027 7.984640 -0.065067 23 O 0.215544 0.215542 -0.065067 -0.065067 8.360677 Mulliken charges: 1 1 C -0.286698 2 C -0.132321 3 C -0.132319 4 C -0.286700 5 H 0.150362 6 H 0.168036 7 H 0.150363 8 H 0.168036 9 C -0.228076 10 H 0.176561 11 C -0.228072 12 H 0.176560 13 H 0.166902 14 H 0.166902 15 C -0.112914 16 H 0.163180 17 C -0.112914 18 H 0.163181 19 C 0.628388 20 C 0.628387 21 O -0.458048 22 O -0.458048 23 O -0.470747 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031700 2 C 0.034581 3 C 0.034583 4 C 0.031699 9 C -0.051515 11 C -0.051513 15 C 0.050266 17 C 0.050267 19 C 0.628388 20 C 0.628387 21 O -0.458048 22 O -0.458048 23 O -0.470747 Electronic spatial extent (au): = 1919.9542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9140 Y= 0.0000 Z= -1.5519 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1736 YY= -82.0846 ZZ= -69.1605 XY= -0.0001 XZ= -0.6979 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6117 ZZ= 8.3124 XY= -0.0001 XZ= -0.6979 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7856 YYY= 0.0000 ZZZ= 1.7530 XYY= -27.6206 XXY= 0.0000 XXZ= -9.5783 XZZ= 7.9224 YZZ= 0.0000 YYZ= -1.0048 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7519 YYYY= -846.9498 ZZZZ= -371.7605 XXXY= -0.0003 XXXZ= -3.5562 YYYX= -0.0004 YYYZ= 0.0002 ZZZX= 14.3643 ZZZY= 0.0001 XXYY= -393.4804 XXZZ= -282.8038 YYZZ= -183.2142 XXYZ= 0.0002 YYXZ= 1.2254 ZZXY= -0.0001 N-N= 8.133600129867D+02 E-N=-3.054090985660D+03 KE= 6.071003237547D+02 1|1| IMPERIAL COLLEGE-CHWS-137|FTS|RB3LYP|6-31G(d)|C10H10O3|YLC11|19-M ar-2014|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check g uess=tcheck geom=connectivity||Title Card Required||0,1|C,2.4206219273 ,0.7791432635,-0.5188548867|C,1.3091010317,1.3656263257,0.3272948369|C ,1.3091263747,-1.365539876,0.3274333878|C,2.4206359216,-0.7791220131,- 0.5187734815|H,2.3767424222,1.1751990449,-1.5389125104|H,3.3684812192, 1.1420935477,-0.0999287194|H,2.3767651073,-1.1752853097,-1.5387882159| H,3.3685004583,-1.1420130236,-0.0998057532|C,-0.3437260437,0.696951322 1,-1.0753544749|H,0.0551114636,1.3429509412,-1.8458148742|C,-0.3437208 226,-0.6970008246,-1.075301426|H,0.0551403829,-1.3430632187,-1.8456971 051|H,1.1583153031,-2.4402222091,0.25713976|H,1.1582804971,2.440301105 8,0.2569041967|C,0.8986922681,-0.7014506992,1.4789745472|H,0.369890606 8,-1.2410969571,2.2599980778|C,0.8986837546,0.7016432556,1.4789064302| H,0.3698743428,1.2413579919,2.2598771748|C,-1.4945658588,1.141796471,- 0.2589093336|C,-1.4945520922,-1.1417958806,-0.2588230932|O,-1.92907072 83,2.2423848606,-0.0488586517|O,-1.9290477728,-2.2423716957,-0.0486867 039|O,-2.0722018128,0.0000200573,0.3091964083||Version=EM64W-G09RevD.0 1|State=1-A|HF=-612.6833968|RMSD=6.378e-009|RMSF=1.257e-005|Dipole=2.3 434776,-0.0000051,-0.5428279|Quadrupole=-2.7739386,-3.4286887,6.202627 3,-0.0000432,0.2590566,0.000348|PG=C01 [X(C10H10O3)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 24 minutes 42.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 17:13:22 2014. 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=1,25=1,30=1,70=2,71=2,74=-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=2,8=2,9=2,10=2,18=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: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed endo before 3 2 - Copy.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4206219273,0.7791432635,-0.5188548867 C,0,1.3091010317,1.3656263257,0.3272948369 C,0,1.3091263747,-1.365539876,0.3274333878 C,0,2.4206359216,-0.7791220131,-0.5187734815 H,0,2.3767424222,1.1751990449,-1.5389125104 H,0,3.3684812192,1.1420935477,-0.0999287194 H,0,2.3767651073,-1.1752853097,-1.5387882159 H,0,3.3685004583,-1.1420130236,-0.0998057532 C,0,-0.3437260437,0.6969513221,-1.0753544749 H,0,0.0551114636,1.3429509412,-1.8458148742 C,0,-0.3437208226,-0.6970008246,-1.075301426 H,0,0.0551403829,-1.3430632187,-1.8456971051 H,0,1.1583153031,-2.4402222091,0.25713976 H,0,1.1582804971,2.4403011058,0.2569041967 C,0,0.8986922681,-0.7014506992,1.4789745472 H,0,0.3698906068,-1.2410969571,2.2599980778 C,0,0.8986837546,0.7016432556,1.4789064302 H,0,0.3698743428,1.2413579919,2.2598771748 C,0,-1.4945658588,1.141796471,-0.2589093336 C,0,-1.4945520922,-1.1417958806,-0.2588230932 O,0,-1.9290707283,2.2423848606,-0.0488586517 O,0,-1.9290477728,-2.2423716957,-0.0486867039 O,0,-2.0722018128,0.0000200573,0.3091964083 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5583 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.098 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.2686 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3912 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.2686 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0875 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3912 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.098 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.3478 calculate D2E/DX2 analytically ! ! R15 R(7,12) 2.3478 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.394 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.4795 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0817 calculate D2E/DX2 analytically ! ! R20 R(11,20) 1.4795 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0867 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4031 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0867 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.2018 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.2018 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.4 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.7729 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.5372 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 106.9943 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.2047 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.3003 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6891 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 94.3072 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.6243 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 119.6024 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 98.6396 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 98.9862 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 118.967 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 94.3067 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 116.6244 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 119.6026 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 98.6395 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 98.9858 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 118.9673 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.773 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.2048 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.3004 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.5371 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 106.9941 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.6891 calculate D2E/DX2 analytically ! ! A25 A(1,5,10) 100.7905 calculate D2E/DX2 analytically ! ! A26 A(4,7,12) 100.7905 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 89.7551 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 107.1414 calculate D2E/DX2 analytically ! ! A29 A(2,9,19) 97.8688 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 126.6735 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 120.0211 calculate D2E/DX2 analytically ! ! A32 A(11,9,19) 107.497 calculate D2E/DX2 analytically ! ! A33 A(5,10,9) 103.2282 calculate D2E/DX2 analytically ! ! A34 A(3,11,9) 107.1407 calculate D2E/DX2 analytically ! ! A35 A(3,11,12) 89.7545 calculate D2E/DX2 analytically ! ! A36 A(3,11,20) 97.8684 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 126.6739 calculate D2E/DX2 analytically ! ! A38 A(9,11,20) 107.4972 calculate D2E/DX2 analytically ! ! A39 A(12,11,20) 120.0212 calculate D2E/DX2 analytically ! ! A40 A(7,12,11) 103.2292 calculate D2E/DX2 analytically ! ! A41 A(3,15,16) 120.0939 calculate D2E/DX2 analytically ! ! A42 A(3,15,17) 118.5093 calculate D2E/DX2 analytically ! ! A43 A(16,15,17) 119.7778 calculate D2E/DX2 analytically ! ! A44 A(2,17,15) 118.5093 calculate D2E/DX2 analytically ! ! A45 A(2,17,18) 120.0938 calculate D2E/DX2 analytically ! ! A46 A(15,17,18) 119.7778 calculate D2E/DX2 analytically ! ! A47 A(9,19,21) 130.7727 calculate D2E/DX2 analytically ! ! A48 A(9,19,23) 107.4368 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 121.7886 calculate D2E/DX2 analytically ! ! A50 A(11,20,22) 130.7729 calculate D2E/DX2 analytically ! ! A51 A(11,20,23) 107.4368 calculate D2E/DX2 analytically ! ! A52 A(22,20,23) 121.7885 calculate D2E/DX2 analytically ! ! A53 A(19,23,20) 109.2846 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -69.3806 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -171.2844 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 33.5013 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 55.8013 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -46.1024 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 158.6833 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 170.412 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 68.5082 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -86.7061 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.8186 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -118.8734 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -124.8184 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0001 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.3081 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 118.8737 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.3078 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0002 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,10) -35.8312 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,10) 90.2345 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,10) -151.2618 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -64.02 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 64.5671 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,19) 175.6826 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) 53.7556 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,11) -177.6573 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,19) -66.5418 calculate D2E/DX2 analytically ! ! D28 D(17,2,9,10) 175.0865 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,11) -56.3264 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,19) 54.7891 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -35.3917 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 159.141 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,15) 64.8206 calculate D2E/DX2 analytically ! ! D34 D(9,2,17,18) -100.6467 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) 169.9719 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) 4.5046 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 69.3799 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -55.8022 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -170.4127 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 171.2833 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 46.1013 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -68.5092 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -33.5013 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -158.6834 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 86.7061 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -64.5678 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 64.0194 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,20) -175.6832 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) 177.6567 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) -53.7561 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,20) 66.5413 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 56.3257 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -175.0871 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,20) -54.7897 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -159.1411 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 35.391 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) 100.6474 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,17) -64.8205 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -4.5037 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) -169.9715 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,12) -90.2332 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,12) 35.8326 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,12) 151.2629 calculate D2E/DX2 analytically ! ! D64 D(1,5,10,9) -18.3705 calculate D2E/DX2 analytically ! ! D65 D(4,7,12,11) 18.3693 calculate D2E/DX2 analytically ! ! D66 D(2,9,10,5) 36.8241 calculate D2E/DX2 analytically ! ! D67 D(11,9,10,5) -74.5399 calculate D2E/DX2 analytically ! ! D68 D(19,9,10,5) 135.7785 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,3) 0.0004 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,12) -102.9483 calculate D2E/DX2 analytically ! ! D71 D(2,9,11,20) 104.3265 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,3) 102.9503 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,12) 0.0016 calculate D2E/DX2 analytically ! ! D74 D(10,9,11,20) -152.7236 calculate D2E/DX2 analytically ! ! D75 D(19,9,11,3) -104.3261 calculate D2E/DX2 analytically ! ! D76 D(19,9,11,12) 152.7251 calculate D2E/DX2 analytically ! ! D77 D(19,9,11,20) -0.0001 calculate D2E/DX2 analytically ! ! D78 D(2,9,19,21) 74.2207 calculate D2E/DX2 analytically ! ! D79 D(2,9,19,23) -105.2808 calculate D2E/DX2 analytically ! ! D80 D(10,9,19,21) -20.0735 calculate D2E/DX2 analytically ! ! D81 D(10,9,19,23) 160.425 calculate D2E/DX2 analytically ! ! D82 D(11,9,19,21) -174.9531 calculate D2E/DX2 analytically ! ! D83 D(11,9,19,23) 5.5453 calculate D2E/DX2 analytically ! ! D84 D(3,11,12,7) -36.8234 calculate D2E/DX2 analytically ! ! D85 D(9,11,12,7) 74.5393 calculate D2E/DX2 analytically ! ! D86 D(20,11,12,7) -135.7772 calculate D2E/DX2 analytically ! ! D87 D(3,11,20,22) -74.2214 calculate D2E/DX2 analytically ! ! D88 D(3,11,20,23) 105.2802 calculate D2E/DX2 analytically ! ! D89 D(9,11,20,22) 174.9532 calculate D2E/DX2 analytically ! ! D90 D(9,11,20,23) -5.5452 calculate D2E/DX2 analytically ! ! D91 D(12,11,20,22) 20.0719 calculate D2E/DX2 analytically ! ! D92 D(12,11,20,23) -160.4265 calculate D2E/DX2 analytically ! ! D93 D(3,15,17,2) 0.0005 calculate D2E/DX2 analytically ! ! D94 D(3,15,17,18) 165.5149 calculate D2E/DX2 analytically ! ! D95 D(16,15,17,2) -165.5145 calculate D2E/DX2 analytically ! ! D96 D(16,15,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D97 D(9,19,23,20) -9.164 calculate D2E/DX2 analytically ! ! D98 D(21,19,23,20) 171.2801 calculate D2E/DX2 analytically ! ! D99 D(11,20,23,19) 9.164 calculate D2E/DX2 analytically ! ! D100 D(22,20,23,19) -171.28 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 2.420622 0.779143 -0.518855 2 6 0 1.309101 1.365626 0.327295 3 6 0 1.309126 -1.365540 0.327433 4 6 0 2.420636 -0.779122 -0.518773 5 1 0 2.376742 1.175199 -1.538913 6 1 0 3.368481 1.142094 -0.099929 7 1 0 2.376765 -1.175285 -1.538788 8 1 0 3.368500 -1.142013 -0.099806 9 6 0 -0.343726 0.696951 -1.075354 10 1 0 0.055111 1.342951 -1.845815 11 6 0 -0.343721 -0.697001 -1.075301 12 1 0 0.055140 -1.343063 -1.845697 13 1 0 1.158315 -2.440222 0.257140 14 1 0 1.158280 2.440301 0.256904 15 6 0 0.898692 -0.701451 1.478975 16 1 0 0.369891 -1.241097 2.259998 17 6 0 0.898684 0.701643 1.478906 18 1 0 0.369874 1.241358 2.259877 19 6 0 -1.494566 1.141796 -0.258909 20 6 0 -1.494552 -1.141796 -0.258823 21 8 0 -1.929071 2.242385 -0.048859 22 8 0 -1.929048 -2.242372 -0.048687 23 8 0 -2.072202 0.000020 0.309196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515061 0.000000 3 C 2.559549 2.731166 0.000000 4 C 1.558265 2.559548 1.515060 0.000000 5 H 1.095127 2.158437 3.328424 2.204990 0.000000 6 H 1.098030 2.115073 3.272890 2.182868 1.747946 7 H 2.204989 3.328424 2.158433 1.095126 2.350484 8 H 2.182869 3.272888 2.115070 1.098031 2.902427 9 C 2.821005 2.268565 2.992257 3.182809 2.800813 10 H 2.770260 2.509066 3.692084 3.443826 2.347829 11 C 3.182801 2.992244 2.268593 2.821017 3.334815 12 H 3.443802 3.692060 2.509080 2.770257 3.438837 13 H 3.543995 3.809480 1.087487 2.225926 4.216828 14 H 2.225928 1.087487 3.809482 3.543995 2.511989 15 C 2.915433 2.401585 1.391229 2.512637 3.848907 16 H 4.001112 3.378234 2.152314 3.484329 4.929266 17 C 2.512639 1.391232 2.401583 2.915430 3.393544 18 H 3.484331 2.152316 3.378232 4.001108 4.296824 19 C 3.940531 2.873027 3.806734 4.368783 4.077567 20 C 4.368777 3.806727 2.873042 3.940533 4.689778 21 O 4.613220 3.375789 4.862575 5.316980 4.679655 22 O 5.316976 4.862573 3.375807 4.613223 5.695647 23 O 4.634454 3.646699 3.646706 4.634457 4.958796 6 7 8 9 10 6 H 0.000000 7 H 2.902424 0.000000 8 H 2.284107 1.747946 0.000000 9 C 3.863947 3.334833 4.256068 0.000000 10 H 3.750584 3.438874 4.494679 1.081664 0.000000 11 C 4.256062 2.800825 3.863964 1.393952 2.216791 12 H 4.494657 2.347825 3.750588 2.216795 2.686014 13 H 4.224372 2.511980 2.587987 3.724718 4.466752 14 H 2.587984 4.216833 4.224368 2.658986 2.615834 15 C 3.462867 3.393540 2.964219 3.166027 3.993173 16 H 4.498933 4.296819 3.817087 3.922991 4.861490 17 C 2.964223 3.848905 3.462859 2.840397 3.489507 18 H 3.817091 4.929263 4.498924 3.453893 4.118993 19 C 4.865645 4.689793 5.374990 1.479494 2.227158 20 C 5.374988 4.077564 4.865652 2.317782 3.330761 21 O 5.410851 5.695663 6.286573 2.440364 2.824006 22 O 6.286577 4.679647 5.410861 3.493839 4.474494 23 O 5.574293 4.958800 5.574295 2.321707 3.312552 11 12 13 14 15 11 C 0.000000 12 H 1.081664 0.000000 13 H 2.659010 2.615851 0.000000 14 H 3.724707 4.466732 4.880523 0.000000 15 C 2.840411 3.489511 2.140937 3.381042 0.000000 16 H 3.453912 4.119004 2.463931 4.264579 1.086668 17 C 3.166031 3.993166 3.381041 2.140937 1.403094 18 H 3.922992 4.861484 4.264578 2.463930 2.159621 19 C 2.317783 3.330768 4.487198 2.998295 3.485037 20 C 1.479490 2.227156 2.998305 4.487194 2.990228 21 O 3.493838 4.474501 5.617152 3.108762 4.358519 22 O 2.440363 2.824005 3.108776 5.617153 3.564309 23 O 2.321706 3.312555 4.048918 4.048916 3.269045 16 17 18 19 20 16 H 0.000000 17 C 2.159622 0.000000 18 H 2.482455 1.086668 0.000000 19 C 3.936912 2.990214 3.135337 0.000000 20 C 3.135358 3.485047 3.936923 2.283592 0.000000 21 O 4.769768 3.564288 3.408440 1.201753 3.418416 22 O 3.408474 4.358535 4.769789 3.418415 1.201753 23 O 3.363007 3.269045 3.363006 1.400022 1.400025 21 22 23 21 O 0.000000 22 O 4.484757 0.000000 23 O 2.275278 2.275279 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.397401 -0.779129 -0.580075 2 6 0 -1.310897 -1.365584 0.297984 3 6 0 -1.310907 1.365582 0.298012 4 6 0 -2.397407 0.779137 -0.580057 5 1 0 -2.323954 -1.175226 -1.598415 6 1 0 -3.357016 -1.142057 -0.188806 7 1 0 -2.323964 1.175258 -1.598386 8 1 0 -3.357023 1.142050 -0.188775 9 6 0 0.381927 -0.696975 -1.056157 10 1 0 0.005602 -1.343004 -1.837837 11 6 0 0.381930 0.696977 -1.056160 12 1 0 0.005588 1.343011 -1.837828 13 1 0 -1.158113 2.440261 0.232080 14 1 0 -1.158105 -2.440263 0.232041 15 6 0 -0.934054 0.701537 1.461001 16 1 0 -0.428126 1.241212 2.257014 17 6 0 -0.934053 -0.701557 1.460990 18 1 0 -0.428124 -1.241243 2.256993 19 6 0 1.508596 -1.141794 -0.206655 20 6 0 1.508596 1.141798 -0.206661 21 8 0 1.936818 -2.242376 0.015955 22 8 0 1.936821 2.242380 0.015946 23 8 0 2.069518 0.000002 0.377922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240144 0.8477144 0.6467041 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3600129867 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts optimsed endo before 3 2 - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -612.683396788 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.68D-12 3.12D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.21D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 412 with 72 vectors. Isotropic polarizability for W= 0.000000 110.25 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) (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) (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 -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23149 -10.23147 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12095 -1.05652 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62294 -0.61481 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35778 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01827 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10259 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22064 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30572 0.32445 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45560 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61789 Alpha virt. eigenvalues -- 0.62010 0.63277 0.64372 0.65596 0.67822 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89301 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94388 0.97258 0.99760 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15944 1.18249 1.19677 1.23766 Alpha virt. eigenvalues -- 1.24275 1.31783 1.35069 1.35627 1.37405 Alpha virt. eigenvalues -- 1.38491 1.40375 1.43686 1.45296 1.48596 Alpha virt. eigenvalues -- 1.50205 1.51620 1.52380 1.61580 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71423 1.72023 1.73004 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79643 1.80455 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86522 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96029 1.98628 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05346 2.07175 2.08676 2.08811 Alpha virt. eigenvalues -- 2.13515 2.14458 2.22480 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29541 2.31459 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42273 2.46730 Alpha virt. eigenvalues -- 2.52134 2.57990 2.58159 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67076 2.67365 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72638 2.81354 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99338 3.03257 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09578 4.10945 4.17761 4.30257 Alpha virt. eigenvalues -- 4.34169 4.40750 4.41729 4.50915 4.54854 Alpha virt. eigenvalues -- 4.55466 4.74080 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061522 0.372818 -0.031952 0.327541 0.364443 0.375141 2 C 0.372818 4.989183 -0.021649 -0.031952 -0.033832 -0.035600 3 C -0.031952 -0.021649 4.989179 0.372819 0.001400 0.001682 4 C 0.327541 -0.031952 0.372819 5.061522 -0.029462 -0.032131 5 H 0.364443 -0.033832 0.001400 -0.029462 0.587028 -0.037927 6 H 0.375141 -0.035600 0.001682 -0.032131 -0.037927 0.570721 7 H -0.029462 0.001400 -0.033832 0.364443 -0.009547 0.004233 8 H -0.032131 0.001682 -0.035601 0.375141 0.004233 -0.011446 9 C -0.012739 0.100614 -0.018688 -0.010357 -0.005205 0.002100 10 H -0.003138 -0.009879 0.000942 -0.000388 0.004556 0.000061 11 C -0.010357 -0.018689 0.100611 -0.012738 0.001199 0.000187 12 H -0.000388 0.000942 -0.009878 -0.003138 -0.000242 0.000014 13 H 0.004711 0.000227 0.364728 -0.045645 -0.000142 -0.000094 14 H -0.045645 0.364728 0.000227 0.004711 -0.001301 -0.000718 15 C -0.028370 -0.042801 0.546506 -0.031222 0.000743 0.001668 16 H -0.000087 0.005500 -0.047014 0.005056 0.000012 -0.000002 17 C -0.031222 0.546503 -0.042801 -0.028370 0.003594 -0.005809 18 H 0.005056 -0.047014 0.005500 -0.000087 -0.000151 -0.000088 19 C 0.000741 -0.005492 0.000234 0.000133 0.000255 -0.000028 20 C 0.000133 0.000234 -0.005491 0.000741 -0.000019 0.000002 21 O 0.000089 -0.002597 0.000023 0.000000 0.000004 -0.000001 22 O 0.000000 0.000023 -0.002597 0.000089 0.000000 0.000000 23 O -0.000007 -0.002028 -0.002028 -0.000007 0.000000 0.000000 7 8 9 10 11 12 1 C -0.029462 -0.032131 -0.012739 -0.003138 -0.010357 -0.000388 2 C 0.001400 0.001682 0.100614 -0.009879 -0.018689 0.000942 3 C -0.033832 -0.035601 -0.018688 0.000942 0.100611 -0.009878 4 C 0.364443 0.375141 -0.010357 -0.000388 -0.012738 -0.003138 5 H -0.009547 0.004233 -0.005205 0.004556 0.001199 -0.000242 6 H 0.004233 -0.011446 0.002100 0.000061 0.000187 0.000014 7 H 0.587027 -0.037927 0.001199 -0.000242 -0.005205 0.004556 8 H -0.037927 0.570721 0.000187 0.000014 0.002100 0.000061 9 C 0.001199 0.000187 5.397034 0.356128 0.368533 -0.030384 10 H -0.000242 0.000014 0.356128 0.527682 -0.030384 -0.002602 11 C -0.005205 0.002100 0.368533 -0.030384 5.397027 0.356128 12 H 0.004556 0.000061 -0.030384 -0.002602 0.356128 0.527682 13 H -0.001301 -0.000718 0.001415 -0.000042 -0.013634 -0.000242 14 H -0.000142 -0.000094 -0.013635 -0.000242 0.001415 -0.000042 15 C 0.003594 -0.005809 -0.030006 0.000617 -0.003728 0.000292 16 H -0.000151 -0.000088 -0.000077 0.000007 0.000664 -0.000073 17 C 0.000743 0.001668 -0.003730 0.000292 -0.030007 0.000617 18 H 0.000012 -0.000002 0.000664 -0.000073 -0.000077 0.000007 19 C -0.000019 0.000002 0.325405 -0.026622 -0.030438 0.003713 20 C 0.000255 -0.000028 -0.030438 0.003712 0.325409 -0.026622 21 O 0.000000 0.000000 -0.074188 0.000418 0.003664 -0.000034 22 O 0.000004 -0.000001 0.003664 -0.000034 -0.074188 0.000418 23 O 0.000000 0.000000 -0.099419 0.002655 -0.099418 0.002655 13 14 15 16 17 18 1 C 0.004711 -0.045645 -0.028370 -0.000087 -0.031222 0.005056 2 C 0.000227 0.364728 -0.042801 0.005500 0.546503 -0.047014 3 C 0.364728 0.000227 0.546506 -0.047014 -0.042801 0.005500 4 C -0.045645 0.004711 -0.031222 0.005056 -0.028370 -0.000087 5 H -0.000142 -0.001301 0.000743 0.000012 0.003594 -0.000151 6 H -0.000094 -0.000718 0.001668 -0.000002 -0.005809 -0.000088 7 H -0.001301 -0.000142 0.003594 -0.000151 0.000743 0.000012 8 H -0.000718 -0.000094 -0.005809 -0.000088 0.001668 -0.000002 9 C 0.001415 -0.013635 -0.030006 -0.000077 -0.003730 0.000664 10 H -0.000042 -0.000242 0.000617 0.000007 0.000292 -0.000073 11 C -0.013634 0.001415 -0.003728 0.000664 -0.030007 -0.000077 12 H -0.000242 -0.000042 0.000292 -0.000073 0.000617 0.000007 13 H 0.559471 -0.000004 -0.038226 -0.006575 0.006671 -0.000121 14 H -0.000004 0.559472 0.006671 -0.000121 -0.038226 -0.006575 15 C -0.038226 0.006671 4.895969 0.372195 0.512228 -0.045389 16 H -0.006575 -0.000121 0.372195 0.557650 -0.045389 -0.006169 17 C 0.006671 -0.038226 0.512228 -0.045389 4.895974 0.372195 18 H -0.000121 -0.006575 -0.045389 -0.006169 0.372195 0.557649 19 C -0.000021 -0.000206 -0.000912 -0.000066 -0.002568 0.001551 20 C -0.000206 -0.000021 -0.002568 0.001551 -0.000912 -0.000066 21 O 0.000000 0.002777 0.000144 0.000002 -0.002276 0.000300 22 O 0.002777 0.000000 -0.002276 0.000300 0.000144 0.000002 23 O 0.000070 0.000070 0.003592 -0.000306 0.003592 -0.000306 19 20 21 22 23 1 C 0.000741 0.000133 0.000089 0.000000 -0.000007 2 C -0.005492 0.000234 -0.002597 0.000023 -0.002028 3 C 0.000234 -0.005491 0.000023 -0.002597 -0.002028 4 C 0.000133 0.000741 0.000000 0.000089 -0.000007 5 H 0.000255 -0.000019 0.000004 0.000000 0.000000 6 H -0.000028 0.000002 -0.000001 0.000000 0.000000 7 H -0.000019 0.000255 0.000000 0.000004 0.000000 8 H 0.000002 -0.000028 0.000000 -0.000001 0.000000 9 C 0.325405 -0.030438 -0.074188 0.003664 -0.099419 10 H -0.026622 0.003712 0.000418 -0.000034 0.002655 11 C -0.030438 0.325409 0.003664 -0.074188 -0.099418 12 H 0.003713 -0.026622 -0.000034 0.000418 0.002655 13 H -0.000021 -0.000206 0.000000 0.002777 0.000070 14 H -0.000206 -0.000021 0.002777 0.000000 0.000070 15 C -0.000912 -0.002568 0.000144 -0.002276 0.003592 16 H -0.000066 0.001551 0.000002 0.000300 -0.000306 17 C -0.002568 -0.000912 -0.002276 0.000144 0.003592 18 H 0.001551 -0.000066 0.000300 0.000002 -0.000306 19 C 4.305775 -0.025548 0.610120 0.000059 0.215545 20 C -0.025548 4.305773 0.000059 0.610120 0.215543 21 O 0.610120 0.000059 7.984640 -0.000027 -0.065067 22 O 0.000059 0.610120 -0.000027 7.984640 -0.065067 23 O 0.215545 0.215543 -0.065067 -0.065067 8.360676 Mulliken charges: 1 1 C -0.286698 2 C -0.132321 3 C -0.132319 4 C -0.286700 5 H 0.150362 6 H 0.168036 7 H 0.150363 8 H 0.168036 9 C -0.228078 10 H 0.176562 11 C -0.228074 12 H 0.176560 13 H 0.166902 14 H 0.166902 15 C -0.112913 16 H 0.163180 17 C -0.112913 18 H 0.163181 19 C 0.628388 20 C 0.628387 21 O -0.458048 22 O -0.458048 23 O -0.470746 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031700 2 C 0.034581 3 C 0.034583 4 C 0.031699 9 C -0.051516 11 C -0.051514 15 C 0.050267 17 C 0.050267 19 C 0.628388 20 C 0.628387 21 O -0.458048 22 O -0.458048 23 O -0.470746 APT charges: 1 1 C 0.074774 2 C 0.114467 3 C 0.114477 4 C 0.074770 5 H -0.020086 6 H -0.024412 7 H -0.020085 8 H -0.024412 9 C -0.140799 10 H 0.043497 11 C -0.140817 12 H 0.043498 13 H 0.003860 14 H 0.003861 15 C -0.096298 16 H 0.048047 17 C -0.096296 18 H 0.048047 19 C 1.079583 20 C 1.079591 21 O -0.706637 22 O -0.706641 23 O -0.751987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030276 2 C 0.118328 3 C 0.118337 4 C 0.030273 9 C -0.097302 11 C -0.097319 15 C -0.048251 17 C -0.048249 19 C 1.079583 20 C 1.079591 21 O -0.706637 22 O -0.706641 23 O -0.751987 Electronic spatial extent (au): = 1919.9542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9140 Y= 0.0000 Z= -1.5519 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1735 YY= -82.0846 ZZ= -69.1605 XY= -0.0001 XZ= -0.6979 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6117 ZZ= 8.3124 XY= -0.0001 XZ= -0.6979 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7856 YYY= 0.0000 ZZZ= 1.7530 XYY= -27.6206 XXY= 0.0000 XXZ= -9.5782 XZZ= 7.9224 YZZ= 0.0000 YYZ= -1.0048 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7517 YYYY= -846.9498 ZZZZ= -371.7604 XXXY= -0.0003 XXXZ= -3.5562 YYYX= -0.0004 YYYZ= 0.0002 ZZZX= 14.3643 ZZZY= 0.0001 XXYY= -393.4804 XXZZ= -282.8038 YYZZ= -183.2142 XXYZ= 0.0002 YYXZ= 1.2254 ZZXY= -0.0001 N-N= 8.133600129867D+02 E-N=-3.054090988039D+03 KE= 6.071003214899D+02 Exact polarizability: 116.719 0.000 120.941 -1.897 0.000 93.076 Approx polarizability: 182.091 0.001 232.711 -16.758 -0.001 170.744 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 --- -446.8043 -14.1433 -0.0010 -0.0006 -0.0002 4.6774 Low frequencies --- 11.3116 59.6947 118.3637 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2482785 23.7223556 7.2750112 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 -- -446.8037 59.6812 118.3416 Red. masses -- 7.5743 4.5309 6.0189 Frc consts -- 0.8909 0.0095 0.0497 IR Inten -- 1.4529 1.2853 0.2308 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.11 0.12 -0.04 0.12 -0.03 2 6 0.28 0.09 -0.24 0.05 0.03 0.15 -0.18 0.02 0.08 3 6 0.28 -0.09 -0.24 -0.05 0.03 -0.15 0.18 0.02 -0.08 4 6 0.01 0.00 -0.01 0.01 -0.11 -0.12 0.04 0.12 0.03 5 1 -0.13 0.01 -0.02 -0.08 -0.27 0.18 0.07 0.15 -0.03 6 1 0.10 -0.02 0.17 0.02 -0.04 0.25 -0.11 0.16 -0.17 7 1 -0.13 -0.01 -0.02 0.08 -0.27 -0.18 -0.07 0.15 0.03 8 1 0.10 0.02 0.17 -0.02 -0.04 -0.25 0.11 0.16 0.17 9 6 -0.27 -0.08 0.25 -0.01 0.05 -0.04 0.04 -0.15 0.02 10 1 0.13 0.07 -0.08 -0.08 0.10 -0.04 0.03 -0.20 0.07 11 6 -0.27 0.08 0.25 0.01 0.05 0.04 -0.04 -0.15 -0.02 12 1 0.13 -0.07 -0.08 0.08 0.10 0.04 -0.03 -0.20 -0.07 13 1 0.16 -0.07 -0.14 -0.12 0.03 -0.23 0.32 0.00 -0.14 14 1 0.16 0.07 -0.14 0.12 0.03 0.23 -0.32 0.00 0.14 15 6 0.01 -0.06 0.02 -0.04 0.16 -0.07 0.10 0.04 -0.04 16 1 -0.23 0.01 0.12 -0.09 0.27 -0.11 0.19 0.01 -0.08 17 6 0.01 0.06 0.02 0.04 0.16 0.07 -0.10 0.04 0.04 18 1 -0.23 -0.01 0.12 0.09 0.27 0.11 -0.19 0.01 0.08 19 6 -0.04 -0.01 0.02 -0.01 -0.03 -0.10 0.10 -0.05 -0.02 20 6 -0.04 0.01 0.02 0.01 -0.03 0.10 -0.10 -0.05 0.02 21 8 0.01 0.00 -0.01 0.00 -0.04 -0.20 0.28 0.00 -0.10 22 8 0.01 0.00 -0.01 0.00 -0.04 0.20 -0.28 0.00 0.10 23 8 -0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 126.1248 164.5946 175.5144 Red. masses -- 6.9818 4.9146 15.1631 Frc consts -- 0.0654 0.0784 0.2752 IR Inten -- 4.0279 0.0020 2.3998 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 0.14 0.05 -0.08 0.00 0.00 0.02 2 6 0.14 0.00 -0.05 0.23 0.13 -0.12 0.01 0.00 0.00 3 6 0.14 0.00 -0.05 -0.23 0.13 0.12 0.01 0.00 0.00 4 6 0.04 0.00 0.06 -0.14 0.05 0.08 0.00 0.00 0.02 5 1 -0.06 0.00 0.06 0.23 0.18 -0.13 -0.02 0.00 0.02 6 1 0.09 0.00 0.17 0.19 -0.16 -0.15 0.01 0.00 0.04 7 1 -0.06 0.00 0.06 -0.23 0.18 0.13 -0.02 0.00 0.02 8 1 0.09 0.00 0.17 -0.19 -0.16 0.15 0.01 0.00 0.04 9 6 0.03 0.00 -0.17 -0.05 -0.10 0.08 0.00 0.00 -0.03 10 1 0.06 -0.01 -0.17 0.02 -0.13 0.06 0.09 0.02 -0.09 11 6 0.03 0.00 -0.17 0.05 -0.10 -0.08 0.00 0.00 -0.03 12 1 0.06 0.01 -0.17 -0.02 -0.13 -0.06 0.09 -0.02 -0.09 13 1 0.15 -0.01 -0.08 -0.25 0.14 0.09 -0.01 0.01 0.01 14 1 0.15 0.01 -0.08 0.25 0.14 -0.09 -0.01 -0.01 0.01 15 6 0.26 0.00 -0.09 -0.07 0.11 0.04 0.05 0.00 -0.01 16 1 0.36 0.00 -0.15 -0.11 0.13 0.05 0.07 0.00 -0.02 17 6 0.26 0.00 -0.09 0.07 0.11 -0.04 0.05 0.00 -0.01 18 1 0.36 0.00 -0.15 0.11 0.13 -0.05 0.07 0.00 -0.02 19 6 -0.12 -0.01 0.01 0.04 -0.07 0.02 -0.08 0.02 0.06 20 6 -0.12 0.01 0.01 -0.04 -0.07 -0.02 -0.08 -0.02 0.06 21 8 -0.21 -0.01 0.15 0.08 -0.07 -0.03 0.26 0.08 -0.31 22 8 -0.21 0.01 0.15 -0.08 -0.07 0.03 0.26 -0.08 -0.31 23 8 -0.20 0.00 0.08 0.00 -0.07 0.00 -0.53 0.00 0.55 7 8 9 A A A Frequencies -- 208.6545 242.2992 365.1694 Red. masses -- 1.9727 3.9024 3.2795 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0713 2.7883 0.1424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.11 0.23 0.00 -0.08 0.03 0.00 -0.11 2 6 0.05 0.02 -0.07 0.08 -0.01 0.10 -0.10 -0.02 0.05 3 6 -0.05 0.02 0.07 0.08 0.01 0.10 -0.10 0.02 0.05 4 6 0.09 0.05 -0.11 0.23 0.00 -0.08 0.03 0.00 -0.11 5 1 -0.40 -0.09 0.14 0.40 0.00 -0.06 0.23 0.00 -0.09 6 1 -0.03 0.22 0.42 0.15 0.02 -0.25 -0.04 -0.01 -0.31 7 1 0.40 -0.09 -0.14 0.40 0.00 -0.06 0.23 0.00 -0.09 8 1 0.03 0.22 -0.42 0.15 -0.02 -0.25 -0.04 0.01 -0.31 9 6 -0.02 -0.03 0.03 -0.03 0.01 -0.04 -0.09 0.01 0.15 10 1 0.01 -0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 0.18 11 6 0.02 -0.03 -0.03 -0.03 -0.01 -0.04 -0.09 -0.01 0.15 12 1 -0.01 -0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 0.18 13 1 -0.03 0.02 0.13 0.10 0.00 0.12 -0.17 0.03 0.08 14 1 0.03 0.02 -0.13 0.10 0.00 0.12 -0.17 -0.03 0.08 15 6 -0.05 -0.04 0.04 -0.07 0.00 0.15 0.17 0.00 -0.06 16 1 -0.11 -0.05 0.08 -0.20 0.00 0.23 0.36 0.01 -0.19 17 6 0.05 -0.04 -0.04 -0.07 0.00 0.15 0.17 0.00 -0.06 18 1 0.11 -0.05 -0.08 -0.20 0.00 0.23 0.36 -0.01 -0.19 19 6 0.02 -0.01 0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 20 6 -0.02 -0.01 -0.02 -0.06 0.00 -0.04 -0.03 0.00 0.05 21 8 0.05 0.00 0.00 -0.10 -0.02 -0.06 -0.04 -0.02 -0.06 22 8 -0.05 0.00 0.00 -0.10 0.02 -0.06 -0.04 0.02 -0.06 23 8 0.00 0.00 0.00 -0.07 0.00 -0.02 0.05 0.00 0.02 10 11 12 A A A Frequencies -- 409.0717 414.8434 537.5109 Red. masses -- 9.1870 6.2808 4.5673 Frc consts -- 0.9058 0.6368 0.7775 IR Inten -- 7.9886 1.1003 0.4749 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.07 -0.04 -0.08 -0.02 -0.15 -0.16 -0.11 2 6 -0.05 0.00 0.06 -0.02 -0.02 -0.03 -0.13 0.03 -0.08 3 6 -0.05 0.00 0.06 0.02 -0.02 0.03 0.13 0.03 0.08 4 6 0.05 0.00 -0.07 0.04 -0.08 0.02 0.15 -0.16 0.11 5 1 0.20 0.00 -0.05 -0.02 -0.06 -0.03 -0.11 -0.10 -0.13 6 1 -0.02 0.00 -0.23 -0.04 -0.07 -0.03 -0.21 -0.10 -0.18 7 1 0.20 0.00 -0.05 0.02 -0.06 0.03 0.11 -0.10 0.13 8 1 -0.02 0.00 -0.23 0.04 -0.07 0.03 0.21 -0.10 0.18 9 6 -0.18 -0.02 -0.07 -0.25 -0.03 0.29 -0.02 0.02 -0.01 10 1 -0.26 0.01 -0.06 -0.20 -0.14 0.36 -0.04 0.04 -0.02 11 6 -0.18 0.02 -0.07 0.25 -0.03 -0.29 0.02 0.02 0.01 12 1 -0.26 -0.01 -0.06 0.20 -0.14 -0.36 0.04 0.04 0.02 13 1 -0.12 0.02 0.11 0.04 -0.03 -0.04 -0.05 0.05 -0.08 14 1 -0.12 -0.02 0.11 -0.04 -0.03 0.04 0.05 0.05 0.08 15 6 0.06 0.00 0.02 0.11 -0.02 -0.03 -0.06 0.16 0.20 16 1 0.10 0.02 -0.01 0.23 -0.07 -0.07 -0.23 0.06 0.38 17 6 0.06 0.00 0.02 -0.11 -0.02 0.03 0.06 0.16 -0.20 18 1 0.10 -0.02 -0.01 -0.23 -0.07 0.07 0.23 0.06 -0.38 19 6 -0.08 0.02 -0.09 -0.12 0.07 0.13 -0.01 -0.02 0.00 20 6 -0.08 -0.02 -0.09 0.12 0.07 -0.13 0.01 -0.02 0.00 21 8 0.25 0.22 0.24 -0.03 0.06 -0.14 0.03 0.00 0.02 22 8 0.25 -0.22 0.24 0.03 0.06 0.14 -0.03 0.00 -0.02 23 8 -0.20 0.00 -0.24 0.00 0.06 0.00 0.00 -0.03 0.00 13 14 15 A A A Frequencies -- 552.2550 593.1878 600.6025 Red. masses -- 3.0970 6.0096 4.7770 Frc consts -- 0.5565 1.2459 1.0153 IR Inten -- 0.4115 0.1647 5.8906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.02 -0.16 0.06 -0.13 -0.03 -0.04 -0.01 2 6 0.07 0.05 -0.10 -0.02 0.31 0.01 0.01 0.02 -0.06 3 6 -0.07 0.05 0.10 -0.02 -0.31 0.01 -0.01 0.02 0.06 4 6 0.02 -0.08 0.02 -0.16 -0.06 -0.13 0.03 -0.04 0.01 5 1 -0.21 -0.09 -0.03 0.08 -0.04 -0.07 -0.15 -0.05 -0.02 6 1 0.06 -0.06 0.19 -0.13 -0.11 -0.21 0.01 0.00 0.12 7 1 0.21 -0.09 0.03 0.08 0.04 -0.07 0.15 -0.05 0.02 8 1 -0.06 -0.06 -0.19 -0.13 0.11 -0.21 -0.01 0.00 -0.12 9 6 -0.02 0.04 -0.06 0.05 -0.03 -0.05 0.20 -0.12 0.02 10 1 0.00 0.15 -0.16 0.11 0.04 -0.14 0.40 -0.33 0.10 11 6 0.02 0.04 0.06 0.05 0.03 -0.05 -0.20 -0.12 -0.02 12 1 0.00 0.15 0.16 0.11 -0.04 -0.14 -0.40 -0.33 -0.10 13 1 -0.05 0.04 -0.02 -0.12 -0.30 0.01 0.00 0.01 -0.04 14 1 0.05 0.04 0.02 -0.12 0.30 0.01 0.00 0.01 0.04 15 6 0.23 0.04 -0.03 0.10 -0.03 0.21 0.08 0.05 0.03 16 1 0.48 -0.04 -0.13 0.06 0.21 0.07 0.17 -0.01 0.01 17 6 -0.23 0.04 0.03 0.10 0.03 0.21 -0.08 0.05 -0.03 18 1 -0.48 -0.04 0.13 0.06 -0.21 0.07 -0.17 -0.01 -0.01 19 6 0.01 -0.03 -0.05 0.05 -0.08 -0.05 0.15 0.11 0.08 20 6 -0.01 -0.03 0.05 0.05 0.08 -0.05 -0.15 0.11 -0.08 21 8 0.04 0.00 0.05 0.01 -0.09 0.02 -0.15 -0.06 -0.10 22 8 -0.04 0.00 -0.05 0.01 0.09 0.02 0.15 -0.06 0.10 23 8 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 0.13 0.00 16 17 18 A A A Frequencies -- 625.2163 717.7902 730.7656 Red. masses -- 9.3280 8.0405 4.0959 Frc consts -- 2.1483 2.4408 1.2887 IR Inten -- 3.6264 22.4848 17.4348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.04 -0.01 0.00 0.01 0.00 -0.01 0.00 2 6 0.02 0.14 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 3 6 0.02 -0.14 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 4 6 -0.05 -0.02 -0.04 0.01 0.00 -0.01 0.00 0.01 0.00 5 1 0.00 -0.03 -0.02 0.04 -0.02 0.03 0.01 0.01 -0.01 6 1 -0.02 -0.04 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 -0.03 7 1 0.00 0.03 -0.02 -0.04 -0.02 -0.03 0.01 -0.01 -0.01 8 1 -0.02 0.04 -0.02 0.02 0.00 0.02 -0.01 0.02 -0.03 9 6 0.01 0.05 -0.07 0.14 0.35 0.14 -0.04 0.01 0.06 10 1 0.26 -0.22 0.04 -0.01 0.29 0.28 -0.44 -0.04 0.30 11 6 0.01 -0.05 -0.07 -0.14 0.35 -0.14 -0.04 -0.01 0.06 12 1 0.26 0.22 0.04 0.01 0.29 -0.28 -0.44 0.04 0.30 13 1 0.11 -0.16 -0.09 -0.12 0.03 0.11 0.15 -0.03 -0.09 14 1 0.11 0.16 -0.09 0.12 0.03 -0.11 0.15 0.03 -0.09 15 6 0.02 0.00 0.08 0.02 -0.03 -0.02 -0.03 0.00 0.00 16 1 0.06 0.09 0.00 0.03 -0.03 -0.03 0.19 -0.04 -0.12 17 6 0.02 0.00 0.08 -0.02 -0.03 0.02 -0.03 0.00 0.00 18 1 0.06 -0.09 0.00 -0.03 -0.03 0.03 0.19 0.04 -0.12 19 6 -0.04 0.33 0.08 0.12 -0.04 0.27 0.21 0.06 -0.23 20 6 -0.04 -0.33 0.08 -0.12 -0.04 -0.27 0.21 -0.06 -0.23 21 8 -0.10 0.35 -0.07 0.10 -0.18 0.00 -0.07 0.02 0.05 22 8 -0.10 -0.35 -0.07 -0.10 -0.18 0.00 -0.07 -0.02 0.05 23 8 0.22 0.00 0.09 0.00 -0.10 0.00 -0.06 0.00 0.15 19 20 21 A A A Frequencies -- 746.9002 759.7892 814.3289 Red. masses -- 1.2792 8.4083 1.2311 Frc consts -- 0.4205 2.8599 0.4810 IR Inten -- 15.5280 1.8859 30.7753 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.04 0.00 0.00 -0.05 -0.03 0.04 2 6 0.01 0.03 0.00 0.02 0.00 -0.02 0.01 -0.05 0.01 3 6 0.01 -0.03 0.00 -0.02 0.00 0.02 0.01 0.05 0.01 4 6 0.01 0.02 0.00 -0.04 0.00 0.00 -0.05 0.03 0.04 5 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 0.27 0.20 -0.02 6 1 -0.01 -0.01 -0.02 0.08 -0.01 0.10 -0.11 -0.21 -0.29 7 1 0.03 0.01 0.00 0.06 -0.01 0.00 0.27 -0.20 -0.02 8 1 -0.01 0.01 -0.02 -0.08 -0.01 -0.10 -0.11 0.21 -0.29 9 6 0.01 0.02 0.00 0.13 -0.05 -0.21 -0.02 -0.02 0.01 10 1 -0.14 -0.01 0.11 0.28 -0.11 -0.23 0.34 0.10 -0.28 11 6 0.01 -0.02 0.00 -0.13 -0.05 0.21 -0.02 0.02 0.01 12 1 -0.14 0.01 0.11 -0.28 -0.11 0.23 0.34 -0.10 -0.28 13 1 0.40 -0.11 -0.25 0.00 0.00 -0.01 0.10 0.04 -0.02 14 1 0.40 0.11 -0.25 0.00 0.00 0.01 0.10 -0.04 -0.02 15 6 -0.06 0.01 0.02 0.01 0.02 0.02 -0.02 0.00 0.01 16 1 0.41 -0.06 -0.23 0.07 0.00 -0.01 0.13 -0.08 -0.03 17 6 -0.06 -0.01 0.02 -0.01 0.02 -0.02 -0.02 0.00 0.01 18 1 0.41 0.06 -0.23 -0.07 0.00 0.01 0.13 0.08 -0.03 19 6 -0.04 -0.02 0.04 -0.38 -0.05 0.32 0.02 0.01 -0.02 20 6 -0.04 0.02 0.04 0.38 -0.05 -0.32 0.02 -0.01 -0.02 21 8 0.02 -0.01 -0.01 0.08 0.06 -0.09 -0.01 0.00 0.00 22 8 0.02 0.01 -0.01 -0.08 0.06 0.09 -0.01 0.00 0.00 23 8 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 838.6160 847.1758 863.6641 Red. masses -- 2.7120 1.5547 1.3083 Frc consts -- 1.1237 0.6574 0.5750 IR Inten -- 0.6709 0.5542 20.6548 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.16 0.14 0.07 0.02 0.00 0.07 0.03 -0.01 2 6 -0.05 0.11 -0.05 0.02 -0.07 -0.02 -0.05 0.02 0.01 3 6 -0.05 -0.11 -0.05 -0.02 -0.07 0.02 -0.05 -0.02 0.01 4 6 0.08 -0.16 0.14 -0.07 0.02 0.00 0.07 -0.03 -0.01 5 1 0.32 0.40 0.07 -0.11 0.01 -0.01 -0.14 -0.17 0.06 6 1 0.06 -0.09 -0.14 0.14 0.02 0.16 0.07 0.25 0.20 7 1 0.32 -0.40 0.07 0.11 0.01 0.01 -0.14 0.17 0.06 8 1 0.06 0.09 -0.14 -0.14 0.02 -0.16 0.07 -0.25 0.20 9 6 0.01 0.00 0.00 -0.01 0.03 0.02 -0.02 -0.01 0.03 10 1 -0.08 -0.04 0.08 0.00 0.04 0.00 0.34 0.13 -0.27 11 6 0.01 0.00 0.00 0.01 0.03 -0.02 -0.02 0.01 0.03 12 1 -0.08 0.04 0.08 0.00 0.04 0.00 0.34 -0.13 -0.27 13 1 -0.26 -0.09 -0.12 0.46 -0.16 -0.33 -0.14 -0.01 0.03 14 1 -0.26 0.09 -0.12 -0.46 -0.16 0.33 -0.14 0.01 0.03 15 6 -0.04 -0.01 -0.07 -0.05 0.04 0.09 -0.04 -0.01 0.01 16 1 -0.05 0.04 -0.10 0.26 -0.02 -0.06 0.27 -0.03 -0.17 17 6 -0.04 0.01 -0.07 0.05 0.04 -0.09 -0.04 0.01 0.01 18 1 -0.05 -0.04 -0.10 -0.26 -0.02 0.06 0.27 0.03 -0.17 19 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.01 -0.03 20 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 8 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8651 902.5107 915.5103 Red. masses -- 8.3372 3.5690 2.5876 Frc consts -- 3.9248 1.7128 1.2778 IR Inten -- 4.6028 135.6951 13.2504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 2 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 3 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 4 6 -0.03 0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 5 1 -0.01 0.02 -0.01 0.01 -0.12 0.06 -0.13 0.21 -0.14 6 1 0.00 -0.08 0.00 0.14 -0.10 0.13 -0.18 0.16 -0.14 7 1 -0.01 -0.02 -0.01 -0.01 -0.12 -0.06 0.13 0.21 0.14 8 1 0.00 0.08 0.00 -0.14 -0.10 -0.13 0.18 0.16 0.14 9 6 0.31 0.04 0.28 0.01 0.02 -0.03 -0.06 0.01 -0.01 10 1 0.29 0.15 0.22 -0.49 -0.02 0.25 0.18 0.19 -0.29 11 6 0.31 -0.04 0.28 -0.01 0.02 0.03 0.06 0.01 0.01 12 1 0.29 -0.15 0.22 0.49 -0.02 -0.25 -0.18 0.19 0.29 13 1 0.06 -0.01 -0.05 0.01 0.07 0.09 -0.09 -0.11 -0.11 14 1 0.06 0.01 -0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 15 6 0.03 0.01 -0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 16 1 -0.17 0.04 0.08 0.01 -0.12 0.12 0.02 0.21 -0.21 17 6 0.03 -0.01 -0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 18 1 -0.17 -0.04 0.08 -0.01 -0.12 -0.12 -0.02 0.21 0.21 19 6 -0.01 0.08 -0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 20 6 -0.01 -0.08 -0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 21 8 -0.07 0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 -0.01 22 8 -0.07 -0.08 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 0.01 23 8 -0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 28 29 30 A A A Frequencies -- 939.0482 983.4831 988.9741 Red. masses -- 1.4663 1.7899 1.2804 Frc consts -- 0.7618 1.0200 0.7379 IR Inten -- 0.3024 5.7627 4.2267 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 0.07 0.04 0.02 -0.02 -0.04 0.00 2 6 -0.03 0.08 -0.01 0.00 -0.09 0.00 0.07 0.02 -0.01 3 6 0.03 0.08 0.01 0.00 -0.09 0.00 0.07 -0.02 -0.01 4 6 -0.02 -0.03 -0.05 -0.07 0.04 -0.02 -0.02 0.04 0.00 5 1 0.20 -0.12 0.10 -0.04 0.04 0.01 0.01 0.01 -0.02 6 1 0.01 -0.11 -0.04 0.09 0.07 0.08 0.04 -0.17 0.01 7 1 -0.20 -0.12 -0.10 0.04 0.04 -0.01 0.01 -0.01 -0.02 8 1 -0.01 -0.11 0.04 -0.09 0.07 -0.08 0.04 0.17 0.01 9 6 -0.07 -0.01 0.01 -0.02 0.00 0.02 0.02 -0.02 -0.01 10 1 0.39 0.19 -0.38 0.10 0.06 -0.09 -0.03 -0.18 0.14 11 6 0.07 -0.01 -0.01 0.02 0.00 -0.02 0.02 0.02 -0.01 12 1 -0.39 0.19 0.38 -0.10 0.06 0.09 -0.03 0.18 0.14 13 1 0.24 0.05 -0.01 -0.05 -0.08 -0.03 -0.35 0.07 0.41 14 1 -0.24 0.05 0.01 0.05 -0.08 0.03 -0.35 -0.07 0.41 15 6 -0.01 -0.03 0.00 0.13 0.04 0.02 -0.05 -0.03 0.00 16 1 -0.04 -0.09 0.06 -0.51 0.12 0.37 0.27 -0.11 -0.16 17 6 0.01 -0.03 0.00 -0.13 0.04 -0.02 -0.05 0.03 0.00 18 1 0.04 -0.09 -0.06 0.51 0.12 -0.37 0.27 0.11 -0.16 19 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 20 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 31 32 33 A A A Frequencies -- 1024.4402 1029.0545 1053.0588 Red. masses -- 1.6594 2.6738 1.8133 Frc consts -- 1.0260 1.6682 1.1847 IR Inten -- 1.7100 2.4768 7.7529 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.08 -0.04 0.15 -0.05 -0.07 0.01 0.13 2 6 -0.04 -0.07 0.02 0.05 -0.13 -0.04 0.08 -0.02 -0.05 3 6 0.04 -0.07 -0.02 0.05 0.13 -0.04 -0.08 -0.02 0.05 4 6 -0.04 0.03 -0.08 -0.04 -0.15 -0.05 0.07 0.01 -0.13 5 1 0.16 0.02 0.10 -0.21 0.31 -0.13 0.35 0.13 0.11 6 1 -0.02 0.03 -0.07 -0.04 0.17 -0.03 -0.22 -0.07 -0.32 7 1 -0.16 0.02 -0.10 -0.21 -0.31 -0.13 -0.35 0.13 -0.11 8 1 0.02 0.03 0.07 -0.04 -0.17 -0.03 0.22 -0.07 0.32 9 6 -0.03 -0.01 0.01 0.01 -0.02 -0.01 0.01 0.00 -0.04 10 1 0.10 0.05 -0.11 -0.01 -0.15 0.11 -0.26 -0.02 0.10 11 6 0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 12 1 -0.10 0.05 0.11 -0.01 0.15 0.11 0.26 -0.02 -0.10 13 1 -0.44 0.02 0.26 -0.25 0.17 -0.24 0.20 -0.07 -0.16 14 1 0.44 0.02 -0.26 -0.25 -0.17 -0.24 -0.20 -0.07 0.16 15 6 0.00 0.05 0.10 0.01 0.10 0.13 0.05 0.00 0.03 16 1 0.37 -0.05 -0.07 0.23 0.06 0.04 -0.02 0.01 0.07 17 6 0.00 0.05 -0.10 0.01 -0.10 0.13 -0.05 0.00 -0.03 18 1 -0.37 -0.05 0.07 0.23 -0.06 0.04 0.02 0.01 -0.07 19 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 20 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.0496 1084.0628 1114.5669 Red. masses -- 1.2493 2.4701 1.7506 Frc consts -- 0.8318 1.7103 1.2813 IR Inten -- 6.4611 35.3777 0.7811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.04 0.00 0.03 0.04 -0.11 0.03 2 6 0.04 0.00 -0.01 0.03 0.00 -0.02 -0.04 -0.01 -0.07 3 6 0.04 0.00 -0.01 -0.03 0.00 0.02 -0.04 0.01 -0.07 4 6 -0.01 -0.01 -0.01 0.04 0.00 -0.03 0.04 0.11 0.03 5 1 -0.03 0.07 -0.03 0.10 0.04 0.03 0.11 -0.16 0.05 6 1 0.03 -0.08 0.01 -0.07 -0.02 -0.08 0.10 -0.26 0.06 7 1 -0.03 -0.07 -0.03 -0.10 0.04 -0.03 0.11 0.16 0.05 8 1 0.03 0.08 0.01 0.07 -0.02 0.08 0.10 0.26 0.06 9 6 0.03 0.07 0.02 0.09 0.07 0.11 0.00 0.00 0.00 10 1 -0.31 0.56 -0.21 0.54 -0.28 0.18 0.00 -0.02 0.01 11 6 0.03 -0.07 0.02 -0.09 0.07 -0.11 0.00 0.00 0.00 12 1 -0.31 -0.56 -0.21 -0.54 -0.28 -0.18 0.00 0.02 0.01 13 1 -0.12 0.03 0.08 0.05 -0.02 -0.04 -0.26 0.03 -0.24 14 1 -0.12 -0.03 0.08 -0.05 -0.02 0.04 -0.26 -0.03 -0.24 15 6 -0.01 0.02 0.01 0.01 0.00 0.01 0.01 0.10 0.05 16 1 0.05 0.02 -0.03 0.01 0.01 0.01 -0.03 0.44 -0.14 17 6 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.10 0.05 18 1 0.05 -0.02 -0.03 -0.01 0.01 -0.01 -0.03 -0.44 -0.14 19 6 -0.03 -0.01 -0.01 -0.11 -0.09 -0.13 0.00 0.00 0.00 20 6 -0.03 0.01 -0.01 0.11 -0.09 0.13 0.00 0.00 0.00 21 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 23 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0507 1192.3892 1236.3901 Red. masses -- 1.1897 1.0423 1.1242 Frc consts -- 0.9877 0.8731 1.0125 IR Inten -- 1.0503 2.0906 19.0286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.04 2 6 -0.03 -0.04 -0.06 0.00 0.00 0.02 0.04 -0.01 -0.03 3 6 0.03 -0.04 0.06 0.00 0.00 0.02 0.04 0.01 -0.03 4 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.04 5 1 0.03 -0.05 0.03 -0.15 0.27 -0.12 0.18 -0.23 0.14 6 1 0.04 -0.11 0.01 0.03 0.00 0.03 -0.29 0.43 -0.24 7 1 -0.03 -0.05 -0.03 -0.15 -0.27 -0.12 0.18 0.23 0.14 8 1 -0.04 -0.11 -0.01 0.03 0.00 0.03 -0.29 -0.43 -0.24 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 10 1 -0.03 -0.01 0.03 0.06 -0.02 -0.01 -0.08 0.04 0.00 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 12 1 0.03 -0.01 -0.03 0.06 0.02 -0.01 -0.08 -0.04 0.00 13 1 0.28 -0.05 0.47 0.25 -0.02 0.32 -0.02 0.03 0.12 14 1 -0.28 -0.05 -0.47 0.25 0.02 0.32 -0.02 -0.03 0.12 15 6 -0.01 0.04 -0.03 -0.01 0.02 -0.01 -0.01 0.02 0.00 16 1 -0.07 0.36 -0.21 -0.08 0.41 -0.23 -0.02 0.18 -0.10 17 6 0.01 0.04 0.03 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 18 1 0.07 0.36 0.21 -0.08 -0.41 -0.23 -0.02 -0.18 -0.10 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1266.9477 1291.2355 1318.7930 Red. masses -- 7.5872 1.0895 1.9932 Frc consts -- 7.1754 1.0703 2.0425 IR Inten -- 254.4414 1.4095 3.5679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.04 -0.01 -0.04 -0.06 0.12 -0.04 2 6 0.01 0.01 0.03 0.02 0.00 -0.02 0.07 -0.02 0.08 3 6 0.01 -0.01 0.03 -0.02 0.00 0.02 0.07 0.02 0.08 4 6 0.00 -0.01 -0.02 -0.04 -0.01 0.04 -0.06 -0.13 -0.04 5 1 -0.03 0.02 -0.03 0.11 -0.42 0.13 0.24 -0.42 0.19 6 1 0.11 -0.18 0.09 -0.18 0.49 -0.13 0.16 -0.29 0.13 7 1 -0.03 -0.02 -0.03 -0.11 -0.42 -0.13 0.24 0.42 0.19 8 1 0.11 0.18 0.09 0.18 0.49 0.13 0.16 0.29 0.13 9 6 -0.14 0.07 -0.10 0.00 0.00 -0.01 -0.02 0.04 0.01 10 1 -0.20 0.24 -0.22 0.00 -0.04 0.03 0.13 -0.06 0.02 11 6 -0.14 -0.07 -0.10 0.00 0.00 0.01 -0.02 -0.04 0.01 12 1 -0.20 -0.24 -0.22 0.00 -0.04 -0.03 0.13 0.06 0.02 13 1 -0.03 -0.01 -0.08 0.03 -0.01 0.02 0.04 0.01 -0.03 14 1 -0.03 0.01 -0.08 -0.03 -0.01 -0.02 0.04 -0.01 -0.03 15 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.06 -0.06 16 1 0.02 -0.09 0.04 0.01 0.03 -0.02 -0.05 0.15 -0.12 17 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.06 -0.06 18 1 0.02 0.09 0.04 -0.01 0.03 0.02 -0.05 -0.15 -0.12 19 6 0.31 0.18 0.28 0.00 0.00 0.00 -0.01 -0.01 -0.02 20 6 0.31 -0.18 0.28 0.00 0.00 0.00 -0.01 0.01 -0.02 21 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 22 8 -0.03 0.08 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 23 8 -0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.01 43 44 45 A A A Frequencies -- 1340.4163 1371.6086 1407.2589 Red. masses -- 1.8406 1.3196 1.5852 Frc consts -- 1.9484 1.4627 1.8496 IR Inten -- 0.5782 0.4871 2.6861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.05 0.08 -0.04 0.07 -0.05 0.06 2 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.07 0.04 -0.08 3 6 -0.01 0.00 0.00 0.02 -0.01 0.03 0.07 0.04 0.08 4 6 0.01 0.01 0.01 0.05 0.08 0.04 -0.07 -0.05 -0.06 5 1 0.03 -0.08 0.03 0.19 -0.35 0.15 -0.12 0.24 -0.06 6 1 -0.02 0.02 -0.01 0.15 -0.29 0.11 -0.08 0.19 -0.09 7 1 -0.03 -0.08 -0.03 -0.19 -0.35 -0.15 0.12 0.24 0.06 8 1 0.02 0.02 0.01 -0.15 -0.29 -0.11 0.08 0.19 0.09 9 6 0.12 -0.07 0.12 -0.01 0.00 -0.01 0.01 0.00 0.01 10 1 -0.26 0.58 -0.23 0.00 -0.02 0.01 -0.02 0.03 -0.01 11 6 -0.12 -0.07 -0.12 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 0.26 0.58 0.23 0.00 -0.02 -0.01 0.02 0.03 0.01 13 1 0.01 0.00 0.00 -0.18 -0.01 -0.27 -0.18 0.05 -0.32 14 1 -0.01 0.00 0.00 0.18 -0.01 0.27 0.18 0.05 0.32 15 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 -0.06 0.01 16 1 0.01 -0.01 0.01 -0.04 0.24 -0.13 -0.06 0.39 -0.25 17 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.06 -0.01 18 1 -0.01 -0.01 -0.01 0.04 0.24 0.13 0.06 0.39 0.25 19 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.7448 1482.4260 1516.1311 Red. masses -- 3.0457 1.9540 1.1118 Frc consts -- 3.7043 2.5300 1.5058 IR Inten -- 26.2872 3.3205 3.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.01 -0.04 -0.02 -0.03 -0.04 -0.03 2 6 0.06 0.06 0.05 0.08 0.01 0.13 0.00 0.01 0.02 3 6 0.06 -0.06 0.05 0.08 -0.01 0.13 0.00 0.01 -0.02 4 6 0.00 0.07 0.00 -0.01 0.04 -0.02 0.03 -0.04 0.03 5 1 -0.09 0.22 -0.12 -0.12 0.14 -0.10 0.44 0.22 -0.07 6 1 -0.14 0.24 -0.06 -0.08 0.10 -0.05 0.07 0.23 0.42 7 1 -0.09 -0.22 -0.12 -0.12 -0.14 -0.10 -0.44 0.22 0.07 8 1 -0.14 -0.24 -0.06 -0.08 -0.10 -0.05 -0.07 0.23 -0.42 9 6 -0.05 0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 10 1 0.35 -0.15 0.18 -0.06 0.03 -0.07 -0.01 0.00 0.00 11 6 -0.05 -0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 12 1 0.35 0.15 0.18 -0.06 -0.03 -0.07 0.01 0.00 0.00 13 1 -0.22 -0.03 -0.14 -0.27 0.00 -0.46 0.02 0.01 0.03 14 1 -0.22 0.03 -0.14 -0.27 0.00 -0.46 -0.02 0.01 -0.03 15 6 -0.01 0.07 -0.04 -0.02 -0.09 -0.05 0.01 -0.01 0.03 16 1 -0.01 -0.09 0.06 -0.08 0.21 -0.23 -0.01 0.07 -0.02 17 6 -0.01 -0.07 -0.04 -0.02 0.09 -0.05 -0.01 -0.01 -0.03 18 1 -0.01 0.09 0.06 -0.08 -0.21 -0.23 0.01 0.07 0.02 19 6 -0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 20 6 -0.01 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.02 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.02 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5226 1558.3294 1589.4793 Red. masses -- 1.3480 2.6232 3.3589 Frc consts -- 1.8726 3.7531 4.9998 IR Inten -- 7.8793 3.2439 9.4561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.03 0.03 -0.01 0.02 -0.01 0.00 -0.02 2 6 0.01 0.02 0.02 0.03 0.08 0.05 0.09 0.08 0.19 3 6 0.01 -0.02 0.02 0.03 -0.08 0.05 -0.09 0.08 -0.19 4 6 -0.04 0.04 -0.03 0.03 0.01 0.02 0.01 0.00 0.02 5 1 0.42 0.23 -0.08 -0.42 -0.07 0.00 -0.25 -0.02 -0.04 6 1 0.05 0.25 0.41 -0.10 -0.10 -0.35 -0.04 -0.08 -0.15 7 1 0.42 -0.23 -0.08 -0.42 0.07 0.00 0.25 -0.02 0.04 8 1 0.05 -0.25 0.41 -0.10 0.10 -0.35 0.04 -0.08 0.15 9 6 0.00 -0.05 0.00 0.00 -0.11 0.01 -0.01 0.00 0.00 10 1 -0.05 0.02 -0.05 -0.03 0.03 -0.10 0.03 0.00 -0.02 11 6 0.00 0.05 0.00 0.00 0.11 0.01 0.01 0.00 0.00 12 1 -0.05 -0.02 -0.05 -0.03 -0.03 -0.10 -0.03 0.00 0.02 13 1 -0.01 -0.02 0.03 0.01 -0.08 0.08 0.17 0.09 0.23 14 1 -0.01 0.02 0.03 0.01 0.08 0.08 -0.17 0.09 -0.23 15 6 0.00 0.08 -0.03 -0.02 0.21 -0.07 0.08 -0.11 0.20 16 1 0.02 -0.08 0.07 0.03 -0.21 0.19 0.00 0.44 -0.11 17 6 0.00 -0.08 -0.03 -0.02 -0.21 -0.07 -0.08 -0.11 -0.20 18 1 0.02 0.08 0.07 0.03 0.21 0.19 0.00 0.44 0.11 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.7399 1913.2435 3034.3341 Red. masses -- 12.7582 12.5313 1.0701 Frc consts -- 25.8307 27.0263 5.8051 IR Inten -- 569.9972 271.4897 16.8345 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 -0.05 -0.02 0.01 2 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 5 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 0.18 6 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.59 0.21 -0.25 7 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 0.06 -0.18 8 1 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.59 0.21 0.25 9 6 0.03 -0.05 0.03 0.04 -0.05 0.02 0.00 0.00 0.00 10 1 -0.05 0.11 -0.04 -0.06 0.12 -0.03 0.00 0.00 0.00 11 6 -0.03 -0.05 -0.03 0.04 0.05 0.02 0.00 0.00 0.00 12 1 0.05 0.11 0.04 -0.06 -0.12 -0.03 0.00 0.00 0.00 13 1 0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 14 1 -0.04 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 6 -0.26 0.50 -0.15 -0.23 0.53 -0.13 0.00 0.00 0.00 20 6 0.26 0.50 0.15 -0.23 -0.53 -0.13 0.00 0.00 0.00 21 8 0.14 -0.34 0.08 0.13 -0.32 0.07 0.00 0.00 0.00 22 8 -0.14 -0.34 -0.08 0.13 0.32 0.07 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.4993 3076.1755 3095.3976 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8472 6.1035 6.1964 IR Inten -- 35.8509 9.0479 30.9269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.03 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 5 1 -0.03 0.09 0.25 -0.05 0.24 0.63 -0.05 0.23 0.61 6 1 0.57 0.20 -0.25 -0.16 -0.06 0.05 -0.23 -0.09 0.08 7 1 -0.03 -0.09 0.25 0.05 0.24 -0.63 -0.05 -0.23 0.61 8 1 0.57 -0.20 -0.25 0.16 -0.06 -0.05 -0.23 0.09 0.08 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 14 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.4510 3189.8907 3200.6554 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4927 6.5265 6.5930 IR Inten -- 1.6068 1.0658 10.2770 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 0.01 -0.05 0.00 -0.01 0.06 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 -0.01 -0.04 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 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 13 1 0.08 0.53 -0.03 0.10 0.64 -0.04 0.07 0.45 -0.03 14 1 -0.08 0.53 0.03 0.10 -0.64 -0.04 -0.07 0.45 0.03 15 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.04 16 1 -0.21 -0.23 -0.34 -0.13 -0.14 -0.20 0.25 0.26 0.40 17 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.04 18 1 0.21 -0.23 0.34 -0.13 0.14 -0.20 -0.25 0.26 -0.40 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3212.0744 3250.6829 3265.0538 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6698 6.7825 6.9024 IR Inten -- 5.6849 0.8533 0.6261 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 0.25 0.42 0.51 0.25 0.42 0.50 11 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 12 1 0.00 0.00 0.00 -0.25 0.42 -0.51 0.25 -0.42 0.50 13 1 0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 14 1 0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 15 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.444412128.949642790.67528 X 0.99985 0.00000 0.01721 Y 0.00000 1.00000 0.00000 Z -0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04068 0.03104 Rotational constants (GHZ): 1.22401 0.84771 0.64670 1 imaginary frequencies ignored. Zero-point vibrational energy 475884.3 (Joules/Mol) 113.73908 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.87 170.27 181.47 236.81 252.53 (Kelvin) 300.21 348.61 525.40 588.56 596.87 773.36 794.57 853.46 864.13 899.55 1032.74 1051.41 1074.62 1093.17 1171.64 1206.58 1218.90 1242.62 1286.07 1298.51 1317.21 1351.08 1415.01 1422.91 1473.94 1480.58 1515.11 1529.49 1559.72 1603.61 1707.90 1715.58 1778.89 1822.85 1857.80 1897.45 1928.56 1973.44 2024.73 2067.15 2132.88 2181.37 2209.27 2242.09 2286.90 2667.11 2752.73 4365.72 4388.98 4425.92 4453.58 4583.15 4589.54 4605.02 4621.45 4677.00 4697.68 Zero-point correction= 0.181255 (Hartree/Particle) Thermal correction to Energy= 0.191609 Thermal correction to Enthalpy= 0.192553 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502142 Sum of electronic and thermal Energies= -612.491788 Sum of electronic and thermal Enthalpies= -612.490844 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.236 40.809 99.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.953 Vibration 1 0.597 1.974 4.468 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.496 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.827 2.055 Vibration 7 0.658 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187760D-66 -66.726397 -153.643208 Total V=0 0.441393D+17 16.644826 38.326128 Vib (Bot) 0.189753D-80 -80.721811 -185.868839 Vib (Bot) 1 0.346023D+01 0.539105 1.241335 Vib (Bot) 2 0.172750D+01 0.237419 0.546677 Vib (Bot) 3 0.161793D+01 0.208959 0.481145 Vib (Bot) 4 0.122651D+01 0.088670 0.204169 Vib (Bot) 5 0.114611D+01 0.059225 0.136370 Vib (Bot) 6 0.952403D+00 -0.021179 -0.048767 Vib (Bot) 7 0.808400D+00 -0.092374 -0.212698 Vib (Bot) 8 0.500197D+00 -0.300859 -0.692752 Vib (Bot) 9 0.432797D+00 -0.363716 -0.837486 Vib (Bot) 10 0.424929D+00 -0.371684 -0.855833 Vib (Bot) 11 0.295450D+00 -0.529516 -1.219255 Vib (Bot) 12 0.283551D+00 -0.547368 -1.260362 Vib (Bot) 13 0.253486D+00 -0.596046 -1.372446 Vib (Bot) 14 0.248463D+00 -0.604739 -1.392463 Vib (V=0) 0.446079D+03 2.649412 6.100497 Vib (V=0) 1 0.399617D+01 0.601644 1.385336 Vib (V=0) 2 0.229841D+01 0.361427 0.832216 Vib (V=0) 3 0.219342D+01 0.341123 0.785464 Vib (V=0) 4 0.182451D+01 0.261145 0.601309 Vib (V=0) 5 0.175042D+01 0.243143 0.559858 Vib (V=0) 6 0.157567D+01 0.197466 0.454682 Vib (V=0) 7 0.145053D+01 0.161527 0.371930 Vib (V=0) 8 0.120725D+01 0.081796 0.188342 Vib (V=0) 9 0.116130D+01 0.064943 0.149537 Vib (V=0) 10 0.115617D+01 0.063023 0.145116 Vib (V=0) 11 0.108077D+01 0.033732 0.077671 Vib (V=0) 12 0.107481D+01 0.031330 0.072140 Vib (V=0) 13 0.106058D+01 0.025545 0.058820 Vib (V=0) 14 0.105833D+01 0.024622 0.056693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105949D+07 6.025098 13.873301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009724 -0.000009752 -0.000012698 2 6 0.000011902 0.000002204 0.000016844 3 6 0.000011501 -0.000002615 0.000016029 4 6 0.000010213 0.000009644 -0.000012310 5 1 -0.000008240 -0.000008402 -0.000001765 6 1 -0.000007241 0.000000068 -0.000013407 7 1 -0.000008008 0.000008173 -0.000002615 8 1 -0.000007410 0.000000205 -0.000013758 9 6 -0.000016060 -0.000012129 -0.000008460 10 1 -0.000001636 0.000002244 0.000005442 11 6 -0.000015184 0.000011754 -0.000008280 12 1 -0.000002097 -0.000001695 0.000005233 13 1 -0.000000070 -0.000001359 -0.000002790 14 1 -0.000000120 0.000001303 -0.000002979 15 6 0.000002677 -0.000008414 -0.000015130 16 1 0.000007087 -0.000001091 0.000001886 17 6 0.000002699 0.000008813 -0.000016243 18 1 0.000007186 0.000001239 0.000001980 19 6 0.000004440 0.000036386 0.000023123 20 6 0.000003982 -0.000036626 0.000023986 21 8 0.000009151 -0.000031854 0.000001016 22 8 0.000009275 0.000032052 0.000000899 23 8 -0.000023772 -0.000000148 0.000013995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036626 RMS 0.000012535 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034198 RMS 0.000004707 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 --- -0.02137 0.00092 0.00214 0.00515 0.00590 Eigenvalues --- 0.00949 0.01010 0.01311 0.01412 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02540 0.02738 0.03208 0.03457 0.03837 Eigenvalues --- 0.03871 0.04082 0.04086 0.04335 0.04575 Eigenvalues --- 0.04740 0.05628 0.05766 0.06173 0.06992 Eigenvalues --- 0.07068 0.08937 0.10739 0.11595 0.11921 Eigenvalues --- 0.12829 0.13180 0.14772 0.17183 0.21507 Eigenvalues --- 0.21663 0.23678 0.24208 0.25667 0.26974 Eigenvalues --- 0.29032 0.30253 0.30323 0.32817 0.33084 Eigenvalues --- 0.33521 0.33746 0.35319 0.35779 0.35903 Eigenvalues --- 0.35940 0.36070 0.36164 0.40438 0.41817 Eigenvalues --- 0.43686 0.90857 0.91758 Eigenvectors required to have negative eigenvalues: R5 R9 D31 D56 D74 1 0.52956 0.52955 0.14366 -0.14366 -0.13916 D76 D3 D43 D32 D55 1 0.13915 -0.13630 0.13629 0.13132 -0.13132 Angle between quadratic step and forces= 86.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86305 0.00000 0.00000 0.00003 0.00003 2.86308 R2 2.94469 -0.00001 0.00000 -0.00007 -0.00007 2.94462 R3 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06947 R4 2.07498 -0.00001 0.00000 -0.00002 -0.00002 2.07495 R5 4.28697 0.00000 0.00000 -0.00043 -0.00043 4.28654 R6 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R7 2.62905 -0.00001 0.00000 0.00003 0.00003 2.62908 R8 2.86305 0.00000 0.00000 0.00003 0.00003 2.86308 R9 4.28702 0.00000 0.00000 -0.00048 -0.00048 4.28654 R10 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R11 2.62904 -0.00001 0.00000 0.00004 0.00004 2.62908 R12 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06947 R13 2.07498 -0.00001 0.00000 -0.00002 -0.00002 2.07495 R14 4.43675 0.00000 0.00000 -0.00020 -0.00020 4.43656 R15 4.43675 0.00000 0.00000 -0.00019 -0.00019 4.43656 R16 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R17 2.63419 -0.00001 0.00000 0.00005 0.00005 2.63424 R18 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R19 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R20 2.79583 0.00000 0.00000 0.00002 0.00002 2.79585 R21 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R22 2.65146 0.00001 0.00000 -0.00004 -0.00004 2.65142 R23 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R24 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R25 2.64566 0.00001 0.00000 0.00004 0.00004 2.64570 R26 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R27 2.64566 0.00001 0.00000 0.00004 0.00004 2.64570 A1 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A2 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A3 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A4 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94082 A5 1.90765 0.00000 0.00000 0.00006 0.00006 1.90771 A6 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A7 1.64597 0.00000 0.00000 0.00006 0.00006 1.64603 A8 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A9 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08744 A10 1.72159 0.00000 0.00000 0.00003 0.00003 1.72161 A11 1.72763 0.00000 0.00000 -0.00002 -0.00002 1.72762 A12 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A13 1.64596 0.00000 0.00000 0.00007 0.00007 1.64603 A14 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A15 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08744 A16 1.72158 0.00000 0.00000 0.00003 0.00003 1.72161 A17 1.72763 0.00000 0.00000 -0.00001 -0.00001 1.72762 A18 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A19 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A20 1.94089 0.00000 0.00000 -0.00007 -0.00007 1.94082 A21 1.90765 0.00000 0.00000 0.00006 0.00006 1.90771 A22 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A23 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A24 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A25 1.75913 0.00000 0.00000 -0.00001 -0.00001 1.75912 A26 1.75913 0.00000 0.00000 -0.00001 -0.00001 1.75912 A27 1.56652 0.00000 0.00000 0.00000 0.00000 1.56653 A28 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A29 1.70813 0.00000 0.00000 0.00008 0.00008 1.70821 A30 2.21087 0.00000 0.00000 -0.00001 -0.00001 2.21086 A31 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A32 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A33 1.80167 0.00000 0.00000 -0.00001 -0.00001 1.80166 A34 1.86996 0.00000 0.00000 0.00002 0.00002 1.86998 A35 1.56651 0.00000 0.00000 0.00001 0.00001 1.56653 A36 1.70813 0.00000 0.00000 0.00008 0.00008 1.70821 A37 2.21088 0.00000 0.00000 -0.00002 -0.00002 2.21086 A38 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A39 2.09476 0.00000 0.00000 -0.00004 -0.00004 2.09473 A40 1.80169 0.00000 0.00000 -0.00002 -0.00002 1.80166 A41 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A42 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A43 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A44 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A45 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A46 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A47 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A48 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A49 2.12561 0.00000 0.00000 -0.00002 -0.00002 2.12560 A50 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A51 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A52 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A53 1.90738 -0.00001 0.00000 -0.00001 -0.00001 1.90737 D1 -1.21092 0.00000 0.00000 0.00005 0.00005 -1.21087 D2 -2.98948 0.00000 0.00000 -0.00001 -0.00001 -2.98948 D3 0.58471 0.00000 0.00000 0.00007 0.00007 0.58477 D4 0.97392 0.00000 0.00000 -0.00005 -0.00005 0.97386 D5 -0.80464 0.00000 0.00000 -0.00012 -0.00012 -0.80475 D6 2.76955 -0.00001 0.00000 -0.00004 -0.00004 2.76950 D7 2.97425 0.00000 0.00000 -0.00003 -0.00003 2.97422 D8 1.19569 0.00000 0.00000 -0.00009 -0.00009 1.19561 D9 -1.51331 0.00000 0.00000 -0.00001 -0.00001 -1.51332 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.17849 0.00000 0.00000 -0.00009 -0.00009 2.17841 D12 -2.07473 0.00000 0.00000 -0.00005 -0.00005 -2.07479 D13 -2.17849 0.00000 0.00000 0.00008 0.00008 -2.17841 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.02996 0.00000 0.00000 0.00003 0.00003 2.02999 D16 2.07474 0.00000 0.00000 0.00005 0.00005 2.07478 D17 -2.02995 0.00000 0.00000 -0.00004 -0.00004 -2.02999 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.62537 0.00000 0.00000 0.00012 0.00012 -0.62525 D20 1.57489 0.00000 0.00000 0.00005 0.00005 1.57494 D21 -2.64002 0.00000 0.00000 0.00011 0.00011 -2.63991 D22 -1.11736 0.00000 0.00000 -0.00001 -0.00001 -1.11737 D23 1.12691 0.00000 0.00000 -0.00001 -0.00001 1.12690 D24 3.06624 0.00000 0.00000 0.00002 0.00002 3.06626 D25 0.93821 0.00000 0.00000 0.00000 0.00000 0.93821 D26 -3.10070 0.00000 0.00000 -0.00001 -0.00001 -3.10071 D27 -1.16137 0.00000 0.00000 0.00003 0.00003 -1.16135 D28 3.05584 0.00000 0.00000 -0.00001 -0.00001 3.05583 D29 -0.98308 0.00000 0.00000 -0.00001 -0.00001 -0.98309 D30 0.95625 0.00000 0.00000 0.00002 0.00002 0.95627 D31 -0.61770 0.00000 0.00000 -0.00006 -0.00006 -0.61776 D32 2.77753 0.00000 0.00000 -0.00008 -0.00008 2.77746 D33 1.13133 0.00000 0.00000 0.00000 0.00000 1.13133 D34 -1.75662 0.00000 0.00000 -0.00002 -0.00002 -1.75664 D35 2.96657 0.00000 0.00000 0.00002 0.00002 2.96659 D36 0.07862 0.00000 0.00000 0.00000 0.00000 0.07862 D37 1.21091 0.00000 0.00000 -0.00004 -0.00004 1.21087 D38 -0.97393 0.00000 0.00000 0.00007 0.00007 -0.97386 D39 -2.97426 0.00000 0.00000 0.00004 0.00004 -2.97422 D40 2.98946 0.00000 0.00000 0.00003 0.00003 2.98948 D41 0.80462 0.00000 0.00000 0.00014 0.00014 0.80475 D42 -1.19571 0.00000 0.00000 0.00011 0.00011 -1.19561 D43 -0.58471 0.00000 0.00000 -0.00006 -0.00006 -0.58477 D44 -2.76955 0.00001 0.00000 0.00004 0.00004 -2.76950 D45 1.51331 0.00000 0.00000 0.00002 0.00002 1.51332 D46 -1.12692 0.00000 0.00000 0.00003 0.00003 -1.12690 D47 1.11735 0.00000 0.00000 0.00002 0.00002 1.11737 D48 -3.06625 0.00000 0.00000 -0.00001 -0.00001 -3.06626 D49 3.10069 0.00000 0.00000 0.00002 0.00002 3.10071 D50 -0.93822 0.00000 0.00000 0.00001 0.00001 -0.93821 D51 1.16136 0.00000 0.00000 -0.00002 -0.00002 1.16135 D52 0.98307 0.00000 0.00000 0.00002 0.00002 0.98309 D53 -3.05585 0.00000 0.00000 0.00002 0.00002 -3.05583 D54 -0.95626 0.00000 0.00000 -0.00001 -0.00001 -0.95627 D55 -2.77754 0.00000 0.00000 0.00008 0.00008 -2.77746 D56 0.61769 0.00000 0.00000 0.00007 0.00007 0.61776 D57 1.75663 0.00000 0.00000 0.00001 0.00001 1.75664 D58 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D59 -0.07860 0.00000 0.00000 -0.00002 -0.00002 -0.07862 D60 -2.96656 0.00000 0.00000 -0.00002 -0.00002 -2.96658 D61 -1.57487 0.00000 0.00000 -0.00007 -0.00007 -1.57494 D62 0.62540 0.00000 0.00000 -0.00015 -0.00015 0.62525 D63 2.64004 0.00000 0.00000 -0.00013 -0.00013 2.63991 D64 -0.32063 0.00000 0.00000 -0.00006 -0.00006 -0.32069 D65 0.32061 0.00000 0.00000 0.00008 0.00008 0.32069 D66 0.64270 0.00000 0.00000 0.00006 0.00006 0.64276 D67 -1.30097 0.00000 0.00000 0.00004 0.00004 -1.30092 D68 2.36978 0.00000 0.00000 0.00014 0.00014 2.36993 D69 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D70 -1.79679 0.00000 0.00000 -0.00004 -0.00004 -1.79682 D71 1.82084 0.00000 0.00000 0.00009 0.00009 1.82093 D72 1.79682 0.00000 0.00000 0.00000 0.00000 1.79682 D73 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D74 -2.66553 0.00000 0.00000 0.00010 0.00010 -2.66543 D75 -1.82083 0.00000 0.00000 -0.00010 -0.00010 -1.82093 D76 2.66556 0.00000 0.00000 -0.00013 -0.00013 2.66543 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 1.29540 0.00000 0.00000 -0.00005 -0.00005 1.29534 D79 -1.83750 0.00000 0.00000 -0.00014 -0.00014 -1.83764 D80 -0.35035 0.00000 0.00000 -0.00009 -0.00009 -0.35044 D81 2.79994 0.00000 0.00000 -0.00018 -0.00018 2.79976 D82 -3.05351 0.00000 0.00000 -0.00001 -0.00001 -3.05352 D83 0.09678 0.00000 0.00000 -0.00010 -0.00010 0.09669 D84 -0.64269 0.00000 0.00000 -0.00007 -0.00007 -0.64276 D85 1.30096 0.00000 0.00000 -0.00003 -0.00003 1.30092 D86 -2.36976 0.00000 0.00000 -0.00017 -0.00017 -2.36993 D87 -1.29541 0.00000 0.00000 0.00006 0.00006 -1.29535 D88 1.83749 0.00000 0.00000 0.00015 0.00015 1.83764 D89 3.05351 0.00000 0.00000 0.00001 0.00001 3.05352 D90 -0.09678 0.00000 0.00000 0.00009 0.00009 -0.09669 D91 0.35032 0.00000 0.00000 0.00012 0.00012 0.35044 D92 -2.79997 0.00000 0.00000 0.00021 0.00021 -2.79976 D93 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D94 2.88878 0.00000 0.00000 0.00000 0.00000 2.88878 D95 -2.88877 0.00000 0.00000 -0.00001 -0.00001 -2.88878 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 -0.15994 0.00001 0.00000 0.00016 0.00016 -0.15978 D98 2.98940 0.00000 0.00000 0.00008 0.00008 2.98948 D99 0.15994 -0.00001 0.00000 -0.00016 -0.00016 0.15978 D100 -2.98940 0.00000 0.00000 -0.00008 -0.00008 -2.98948 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.876457D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5583 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,6) 1.098 -DE/DX = 0.0 ! ! R5 R(2,9) 2.2686 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,11) 2.2686 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3912 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,8) 1.098 -DE/DX = 0.0 ! ! R14 R(5,10) 2.3478 -DE/DX = 0.0 ! ! R15 R(7,12) 2.3478 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R17 R(9,11) 1.394 -DE/DX = 0.0 ! ! R18 R(9,19) 1.4795 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0817 -DE/DX = 0.0 ! ! R20 R(11,20) 1.4795 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0867 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4031 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0867 -DE/DX = 0.0 ! ! R24 R(19,21) 1.2018 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4 -DE/DX = 0.0 ! ! R26 R(20,22) 1.2018 -DE/DX = 0.0 ! ! R27 R(20,23) 1.4 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7729 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.5372 -DE/DX = 0.0 ! ! A3 A(2,1,6) 106.9943 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.2047 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.3003 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6891 -DE/DX = 0.0 ! ! A7 A(1,2,9) 94.3072 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.6243 -DE/DX = 0.0 ! ! A9 A(1,2,17) 119.6024 -DE/DX = 0.0 ! ! A10 A(9,2,14) 98.6396 -DE/DX = 0.0 ! ! A11 A(9,2,17) 98.9862 -DE/DX = 0.0 ! ! A12 A(14,2,17) 118.967 -DE/DX = 0.0 ! ! A13 A(4,3,11) 94.3067 -DE/DX = 0.0 ! ! A14 A(4,3,13) 116.6244 -DE/DX = 0.0 ! ! A15 A(4,3,15) 119.6026 -DE/DX = 0.0 ! ! A16 A(11,3,13) 98.6395 -DE/DX = 0.0 ! ! A17 A(11,3,15) 98.9858 -DE/DX = 0.0 ! ! A18 A(13,3,15) 118.9673 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.773 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.2048 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.3004 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.5371 -DE/DX = 0.0 ! ! A23 A(3,4,8) 106.9941 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6891 -DE/DX = 0.0 ! ! A25 A(1,5,10) 100.7905 -DE/DX = 0.0 ! ! A26 A(4,7,12) 100.7905 -DE/DX = 0.0 ! ! A27 A(2,9,10) 89.7551 -DE/DX = 0.0 ! ! A28 A(2,9,11) 107.1414 -DE/DX = 0.0 ! ! A29 A(2,9,19) 97.8688 -DE/DX = 0.0 ! ! A30 A(10,9,11) 126.6735 -DE/DX = 0.0 ! ! A31 A(10,9,19) 120.0211 -DE/DX = 0.0 ! ! A32 A(11,9,19) 107.497 -DE/DX = 0.0 ! ! A33 A(5,10,9) 103.2282 -DE/DX = 0.0 ! ! A34 A(3,11,9) 107.1407 -DE/DX = 0.0 ! ! A35 A(3,11,12) 89.7545 -DE/DX = 0.0 ! ! A36 A(3,11,20) 97.8684 -DE/DX = 0.0 ! ! A37 A(9,11,12) 126.6739 -DE/DX = 0.0 ! ! A38 A(9,11,20) 107.4972 -DE/DX = 0.0 ! ! A39 A(12,11,20) 120.0212 -DE/DX = 0.0 ! ! A40 A(7,12,11) 103.2292 -DE/DX = 0.0 ! ! A41 A(3,15,16) 120.0939 -DE/DX = 0.0 ! ! A42 A(3,15,17) 118.5093 -DE/DX = 0.0 ! ! A43 A(16,15,17) 119.7778 -DE/DX = 0.0 ! ! A44 A(2,17,15) 118.5093 -DE/DX = 0.0 ! ! A45 A(2,17,18) 120.0938 -DE/DX = 0.0 ! ! A46 A(15,17,18) 119.7778 -DE/DX = 0.0 ! ! A47 A(9,19,21) 130.7727 -DE/DX = 0.0 ! ! A48 A(9,19,23) 107.4368 -DE/DX = 0.0 ! ! A49 A(21,19,23) 121.7886 -DE/DX = 0.0 ! ! A50 A(11,20,22) 130.7729 -DE/DX = 0.0 ! ! A51 A(11,20,23) 107.4368 -DE/DX = 0.0 ! ! A52 A(22,20,23) 121.7885 -DE/DX = 0.0 ! ! A53 A(19,23,20) 109.2846 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -69.3806 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -171.2844 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 33.5013 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 55.8013 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -46.1024 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 158.6833 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 170.412 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 68.5082 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -86.7061 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.8186 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -118.8734 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.8184 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0001 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.3081 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 118.8737 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.3078 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0002 -DE/DX = 0.0 ! ! D19 D(2,1,5,10) -35.8312 -DE/DX = 0.0 ! ! D20 D(4,1,5,10) 90.2345 -DE/DX = 0.0 ! ! D21 D(6,1,5,10) -151.2618 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -64.02 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 64.5671 -DE/DX = 0.0 ! ! D24 D(1,2,9,19) 175.6826 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) 53.7556 -DE/DX = 0.0 ! ! D26 D(14,2,9,11) -177.6573 -DE/DX = 0.0 ! ! D27 D(14,2,9,19) -66.5418 -DE/DX = 0.0 ! ! D28 D(17,2,9,10) 175.0865 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -56.3264 -DE/DX = 0.0 ! ! D30 D(17,2,9,19) 54.7891 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -35.3917 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 159.141 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 64.8206 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -100.6467 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 169.9719 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 4.5046 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 69.3799 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -55.8022 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -170.4127 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 171.2833 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 46.1013 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -68.5092 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -33.5013 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -158.6834 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 86.7061 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -64.5678 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 64.0194 -DE/DX = 0.0 ! ! D48 D(4,3,11,20) -175.6832 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 177.6567 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) -53.7561 -DE/DX = 0.0 ! ! D51 D(13,3,11,20) 66.5413 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 56.3257 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -175.0871 -DE/DX = 0.0 ! ! D54 D(15,3,11,20) -54.7897 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -159.1411 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 35.391 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) 100.6474 -DE/DX = 0.0 ! ! D58 D(11,3,15,17) -64.8205 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -4.5037 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -169.9715 -DE/DX = 0.0 ! ! D61 D(1,4,7,12) -90.2332 -DE/DX = 0.0 ! ! D62 D(3,4,7,12) 35.8326 -DE/DX = 0.0 ! ! D63 D(8,4,7,12) 151.2629 -DE/DX = 0.0 ! ! D64 D(1,5,10,9) -18.3705 -DE/DX = 0.0 ! ! D65 D(4,7,12,11) 18.3693 -DE/DX = 0.0 ! ! D66 D(2,9,10,5) 36.8241 -DE/DX = 0.0 ! ! D67 D(11,9,10,5) -74.5399 -DE/DX = 0.0 ! ! D68 D(19,9,10,5) 135.7785 -DE/DX = 0.0 ! ! D69 D(2,9,11,3) 0.0004 -DE/DX = 0.0 ! ! D70 D(2,9,11,12) -102.9483 -DE/DX = 0.0 ! ! D71 D(2,9,11,20) 104.3265 -DE/DX = 0.0 ! ! D72 D(10,9,11,3) 102.9503 -DE/DX = 0.0 ! ! D73 D(10,9,11,12) 0.0016 -DE/DX = 0.0 ! ! D74 D(10,9,11,20) -152.7236 -DE/DX = 0.0 ! ! D75 D(19,9,11,3) -104.3261 -DE/DX = 0.0 ! ! D76 D(19,9,11,12) 152.7251 -DE/DX = 0.0 ! ! D77 D(19,9,11,20) -0.0001 -DE/DX = 0.0 ! ! D78 D(2,9,19,21) 74.2207 -DE/DX = 0.0 ! ! D79 D(2,9,19,23) -105.2808 -DE/DX = 0.0 ! ! D80 D(10,9,19,21) -20.0735 -DE/DX = 0.0 ! ! D81 D(10,9,19,23) 160.425 -DE/DX = 0.0 ! ! D82 D(11,9,19,21) -174.9531 -DE/DX = 0.0 ! ! D83 D(11,9,19,23) 5.5453 -DE/DX = 0.0 ! ! D84 D(3,11,12,7) -36.8234 -DE/DX = 0.0 ! ! D85 D(9,11,12,7) 74.5393 -DE/DX = 0.0 ! ! D86 D(20,11,12,7) -135.7772 -DE/DX = 0.0 ! ! D87 D(3,11,20,22) -74.2214 -DE/DX = 0.0 ! ! D88 D(3,11,20,23) 105.2802 -DE/DX = 0.0 ! ! D89 D(9,11,20,22) 174.9532 -DE/DX = 0.0 ! ! D90 D(9,11,20,23) -5.5452 -DE/DX = 0.0 ! ! D91 D(12,11,20,22) 20.0719 -DE/DX = 0.0 ! ! D92 D(12,11,20,23) -160.4265 -DE/DX = 0.0 ! ! D93 D(3,15,17,2) 0.0005 -DE/DX = 0.0 ! ! D94 D(3,15,17,18) 165.5149 -DE/DX = 0.0 ! ! D95 D(16,15,17,2) -165.5145 -DE/DX = 0.0 ! ! D96 D(16,15,17,18) -0.0001 -DE/DX = 0.0 ! ! D97 D(9,19,23,20) -9.164 -DE/DX = 0.0 ! ! D98 D(21,19,23,20) 171.2801 -DE/DX = 0.0 ! ! D99 D(11,20,23,19) 9.164 -DE/DX = 0.0 ! ! 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WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 14 minutes 23.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 19 17:27:46 2014.