Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3308. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\3\cyclo 2\cyclo2 ts o ptimsed exo am1 ylc - 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 -2.30665 -0.69812 -0.66362 C -1.37077 -1.35538 0.13406 C -1.37057 1.35559 0.13443 C -2.30654 0.69865 -0.66346 H -2.91503 -1.25427 -1.39124 H -2.91493 1.2551 -1.39085 C 0.29205 -0.70499 -1.09987 H -0.06614 -1.34681 -1.90826 C 0.29215 0.70512 -1.09977 H -0.0661 1.3471 -1.90798 H -1.21155 2.44139 0.03105 H -1.21205 -2.44121 0.03035 C -0.96574 0.76089 1.43898 H 0.04516 1.14557 1.7448 C -0.96605 -0.76119 1.43885 H 0.04459 -1.14636 1.74489 C 1.42501 -1.13988 -0.23846 C 1.42522 1.13975 -0.23841 O 1.8857 -2.2189 0.09798 O 1.88615 2.21866 0.09804 O 2.0773 -0.00014 0.27394 H -1.6925 1.13048 2.21581 H -1.69328 -1.13065 2.21531 Add virtual bond connecting atoms C7 and C2 Dist= 4.10D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1023 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.4897 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1705 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4101 calculate D2E/DX2 analytically ! ! R14 R(7,17) 1.4882 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R16 R(9,18) 1.4882 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.5221 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.1262 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.124 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1165 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7676 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3943 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 92.7358 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4766 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 119.6957 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 97.55 calculate D2E/DX2 analytically ! ! A8 A(7,2,15) 99.8043 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 115.8612 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 92.731 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.4838 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.6973 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 97.5487 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 99.7954 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.8583 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1162 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3962 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7678 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 89.6243 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.4388 calculate D2E/DX2 analytically ! ! A21 A(2,7,17) 99.5908 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 125.9807 calculate D2E/DX2 analytically ! ! A23 A(8,7,17) 120.4099 calculate D2E/DX2 analytically ! ! A24 A(9,7,17) 106.9855 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.4378 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 89.6188 calculate D2E/DX2 analytically ! ! A27 A(3,9,18) 99.591 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 125.9811 calculate D2E/DX2 analytically ! ! A29 A(7,9,18) 106.9872 calculate D2E/DX2 analytically ! ! A30 A(10,9,18) 120.4112 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.2446 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 113.5189 calculate D2E/DX2 analytically ! ! A33 A(3,13,22) 107.3176 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 110.0255 calculate D2E/DX2 analytically ! ! A35 A(14,13,22) 106.2848 calculate D2E/DX2 analytically ! ! A36 A(15,13,22) 109.1542 calculate D2E/DX2 analytically ! ! A37 A(2,15,13) 113.5148 calculate D2E/DX2 analytically ! ! A38 A(2,15,16) 110.2471 calculate D2E/DX2 analytically ! ! A39 A(2,15,23) 107.313 calculate D2E/DX2 analytically ! ! A40 A(13,15,16) 110.027 calculate D2E/DX2 analytically ! ! A41 A(13,15,23) 109.1555 calculate D2E/DX2 analytically ! ! A42 A(16,15,23) 106.2887 calculate D2E/DX2 analytically ! ! A43 A(7,17,19) 134.8496 calculate D2E/DX2 analytically ! ! A44 A(7,17,21) 109.0508 calculate D2E/DX2 analytically ! ! A45 A(19,17,21) 116.0994 calculate D2E/DX2 analytically ! ! A46 A(9,18,20) 134.85 calculate D2E/DX2 analytically ! ! A47 A(9,18,21) 109.0506 calculate D2E/DX2 analytically ! ! A48 A(20,18,21) 116.0992 calculate D2E/DX2 analytically ! ! A49 A(17,21,18) 107.9173 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -68.5506 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -168.964 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 34.3643 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 101.755 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3416 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -155.3301 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0025 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3517 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3457 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0085 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -68.498 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 59.3646 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,17) 170.6874 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 52.7363 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.4011 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,17) -68.0783 calculate D2E/DX2 analytically ! ! D17 D(15,2,7,8) 170.7337 calculate D2E/DX2 analytically ! ! D18 D(15,2,7,9) -61.4037 calculate D2E/DX2 analytically ! ! D19 D(15,2,7,17) 49.9192 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,13) -32.8909 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,16) -156.8481 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,23) 87.8039 calculate D2E/DX2 analytically ! ! D23 D(7,2,15,13) 65.986 calculate D2E/DX2 analytically ! ! D24 D(7,2,15,16) -57.9712 calculate D2E/DX2 analytically ! ! D25 D(7,2,15,23) -173.3193 calculate D2E/DX2 analytically ! ! D26 D(12,2,15,13) 169.3975 calculate D2E/DX2 analytically ! ! D27 D(12,2,15,16) 45.4403 calculate D2E/DX2 analytically ! ! D28 D(12,2,15,23) -69.9077 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 68.5515 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -101.7653 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 168.9617 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3551 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.3504 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.3328 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -59.3709 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 68.4897 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,18) -170.6955 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.3885 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -52.7509 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,18) 68.064 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 61.3965 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -170.7429 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,18) -49.928 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.8201 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) 32.8637 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,22) -87.8352 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 57.9538 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) -66.0025 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,22) 173.2985 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.4506 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) -169.407 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,22) 69.8941 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0038 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -102.6721 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,18) 106.1782 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 102.6876 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0118 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,18) -151.1379 calculate D2E/DX2 analytically ! ! D59 D(17,7,9,3) -106.1701 calculate D2E/DX2 analytically ! ! D60 D(17,7,9,10) 151.154 calculate D2E/DX2 analytically ! ! D61 D(17,7,9,18) 0.0043 calculate D2E/DX2 analytically ! ! D62 D(2,7,17,19) 69.0488 calculate D2E/DX2 analytically ! ! D63 D(2,7,17,21) -111.1166 calculate D2E/DX2 analytically ! ! D64 D(8,7,17,19) -26.1991 calculate D2E/DX2 analytically ! ! D65 D(8,7,17,21) 153.6356 calculate D2E/DX2 analytically ! ! D66 D(9,7,17,19) -179.2719 calculate D2E/DX2 analytically ! ! D67 D(9,7,17,21) 0.5628 calculate D2E/DX2 analytically ! ! D68 D(3,9,18,20) -69.0572 calculate D2E/DX2 analytically ! ! D69 D(3,9,18,21) 111.1088 calculate D2E/DX2 analytically ! ! D70 D(7,9,18,20) 179.264 calculate D2E/DX2 analytically ! ! D71 D(7,9,18,21) -0.5701 calculate D2E/DX2 analytically ! ! D72 D(10,9,18,20) 26.1846 calculate D2E/DX2 analytically ! ! D73 D(10,9,18,21) -153.6495 calculate D2E/DX2 analytically ! ! D74 D(3,13,15,2) 0.0157 calculate D2E/DX2 analytically ! ! D75 D(3,13,15,16) 124.0924 calculate D2E/DX2 analytically ! ! D76 D(3,13,15,23) -119.6349 calculate D2E/DX2 analytically ! ! D77 D(14,13,15,2) -124.0597 calculate D2E/DX2 analytically ! ! D78 D(14,13,15,16) 0.017 calculate D2E/DX2 analytically ! ! D79 D(14,13,15,23) 116.2897 calculate D2E/DX2 analytically ! ! D80 D(22,13,15,2) 119.674 calculate D2E/DX2 analytically ! ! D81 D(22,13,15,16) -116.2493 calculate D2E/DX2 analytically ! ! D82 D(22,13,15,23) 0.0234 calculate D2E/DX2 analytically ! ! D83 D(7,17,21,18) -0.9194 calculate D2E/DX2 analytically ! ! D84 D(19,17,21,18) 178.9501 calculate D2E/DX2 analytically ! ! D85 D(9,18,21,17) 0.9221 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,17) -178.9469 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 -2.306650 -0.698117 -0.663616 2 6 0 -1.370770 -1.355382 0.134059 3 6 0 -1.370571 1.355587 0.134425 4 6 0 -2.306538 0.698650 -0.663456 5 1 0 -2.915034 -1.254269 -1.391238 6 1 0 -2.914931 1.255097 -1.390850 7 6 0 0.292047 -0.704987 -1.099866 8 1 0 -0.066144 -1.346808 -1.908258 9 6 0 0.292155 0.705115 -1.099767 10 1 0 -0.066100 1.347104 -1.907985 11 1 0 -1.211545 2.441392 0.031054 12 1 0 -1.212048 -2.441209 0.030355 13 6 0 -0.965740 0.760894 1.438984 14 1 0 0.045161 1.145569 1.744801 15 6 0 -0.966050 -0.761192 1.438850 16 1 0 0.044591 -1.146358 1.744895 17 6 0 1.425007 -1.139881 -0.238464 18 6 0 1.425219 1.139753 -0.238410 19 8 0 1.885696 -2.218897 0.097979 20 8 0 1.886153 2.218663 0.098040 21 8 0 2.077300 -0.000140 0.273939 22 1 0 -1.692505 1.130479 2.215806 23 1 0 -1.693281 -1.130646 2.215311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394329 0.000000 3 C 2.393912 2.710969 0.000000 4 C 1.396767 2.393896 1.394351 0.000000 5 H 1.099487 2.172903 3.394755 2.171135 0.000000 6 H 2.171156 3.394757 2.172926 1.099489 2.509366 7 C 2.635068 2.170379 2.921256 2.985514 3.266799 8 H 2.643823 2.423465 3.630017 3.279145 2.896902 9 C 2.985477 2.921180 2.170484 2.635074 3.769642 10 H 3.278940 3.629813 2.423459 2.643654 3.892377 11 H 3.396813 3.801507 1.102247 2.172212 4.310766 12 H 2.172122 1.102255 3.801528 3.396762 2.515931 13 C 2.889234 2.519028 1.489772 2.494367 3.983815 14 H 3.838054 3.294557 2.154464 3.395575 4.935252 15 C 2.494303 1.489744 2.519110 2.889245 3.471464 16 H 3.395611 2.154467 3.294848 3.838231 4.313508 17 C 3.781688 2.828707 3.765854 4.181536 4.491984 18 C 4.181556 3.765898 2.828787 3.781699 5.089022 19 O 4.524220 3.369204 4.835446 5.163980 5.118133 20 O 5.164041 4.835560 3.369343 4.524265 6.109877 21 O 4.537091 3.707483 3.707462 4.537075 5.410087 22 H 3.465834 3.258326 2.118127 2.975511 4.493592 23 H 2.975150 2.118048 3.258156 3.465502 3.809876 6 7 8 9 10 6 H 0.000000 7 C 3.769789 0.000000 8 H 3.892712 1.092581 0.000000 9 C 3.266895 1.410102 2.234373 0.000000 10 H 2.896849 2.234369 2.693912 1.092571 0.000000 11 H 2.516074 3.665988 4.407191 2.560181 2.503873 12 H 4.310720 2.560111 2.503803 3.665945 4.407003 13 C 3.471532 3.190077 4.056563 2.833843 3.514995 14 H 4.313519 3.402593 4.423705 2.889043 3.660032 15 C 3.983812 2.833909 3.515097 3.190252 4.056615 16 H 4.935448 2.889413 3.660324 3.403137 4.424154 17 C 5.089103 1.488202 2.248235 2.330066 3.346012 18 C 4.492029 2.330075 3.345974 1.488180 2.248223 19 O 6.109932 2.503293 2.931759 3.538901 4.533185 20 O 5.118169 3.538910 4.533131 2.503278 2.931730 21 O 5.410130 2.360355 3.342133 2.360338 3.342158 22 H 3.810226 4.277974 5.078376 3.887523 4.438217 23 H 4.493171 3.887558 4.438257 4.278050 5.078241 11 12 13 14 15 11 H 0.000000 12 H 4.882601 0.000000 13 C 2.206073 3.506903 0.000000 14 H 2.489055 4.169517 1.124020 0.000000 15 C 3.506951 2.206089 1.522086 2.179883 0.000000 16 H 4.169782 2.489062 2.179899 2.291927 1.124016 17 C 4.455284 2.952927 3.484601 3.325747 2.945154 18 C 2.952863 4.455413 2.945144 2.416137 3.484962 19 O 5.596041 3.106448 4.336835 4.173634 3.472073 20 O 3.106417 5.596234 3.472249 2.693065 4.337323 21 O 4.103239 4.103408 3.346131 2.757838 3.346370 22 H 2.592867 4.214735 1.126158 1.800432 2.170212 23 H 4.214558 2.592912 2.170235 2.902536 1.126168 16 17 18 19 20 16 H 0.000000 17 C 2.416464 0.000000 18 C 3.326550 2.279634 0.000000 19 O 2.693017 1.220535 3.406718 0.000000 20 O 4.174548 3.406715 1.220535 4.437560 0.000000 21 O 2.758519 1.409628 1.409634 2.233955 2.233958 22 H 2.902283 4.571307 3.967803 5.339198 4.298356 23 H 1.800483 3.967974 4.571707 4.298426 5.339761 21 22 23 21 O 0.000000 22 H 4.388687 0.000000 23 H 4.389105 2.261125 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 2.306650 0.698117 -0.663616 2 6 0 1.370770 1.355382 0.134059 3 6 0 1.370571 -1.355587 0.134425 4 6 0 2.306538 -0.698650 -0.663456 5 1 0 2.915034 1.254269 -1.391238 6 1 0 2.914931 -1.255097 -1.390850 7 6 0 -0.292047 0.704987 -1.099866 8 1 0 0.066144 1.346808 -1.908258 9 6 0 -0.292155 -0.705115 -1.099767 10 1 0 0.066100 -1.347104 -1.907985 11 1 0 1.211545 -2.441392 0.031054 12 1 0 1.212048 2.441209 0.030355 13 6 0 0.965740 -0.760894 1.438984 14 1 0 -0.045161 -1.145569 1.744801 15 6 0 0.966050 0.761192 1.438850 16 1 0 -0.044591 1.146358 1.744895 17 6 0 -1.425007 1.139881 -0.238464 18 6 0 -1.425219 -1.139753 -0.238410 19 8 0 -1.885696 2.218897 0.097979 20 8 0 -1.886153 -2.218663 0.098040 21 8 0 -2.077300 0.000140 0.273939 22 1 0 1.692505 -1.130479 2.215806 23 1 0 1.693281 1.130646 2.215311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200818 0.8808504 0.6754121 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 820.6483972861 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= 6.72D-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 exo am1 ylc - 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. EnCoef did 6 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -612.667296695 A.U. after 22 cycles NFock= 22 Conv=0.74D-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= 1.96D-01 1.53D-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= 1.99D-02 4.32D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.43D-04 1.69D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 7.65D-07 1.40D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.38D-09 5.41D-06. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-12 1.50D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.92D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 398 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 -- -19.19952 -19.14812 -19.14811 -10.32827 -10.32825 Alpha occ. eigenvalues -- -10.23690 -10.23688 -10.23269 -10.23219 -10.21413 Alpha occ. eigenvalues -- -10.21359 -10.21295 -10.21273 -1.11783 -1.04913 Alpha occ. eigenvalues -- -1.00615 -0.88310 -0.81674 -0.77587 -0.77430 Alpha occ. eigenvalues -- -0.68318 -0.63782 -0.62540 -0.60821 -0.57444 Alpha occ. eigenvalues -- -0.53858 -0.50940 -0.49984 -0.48772 -0.46005 Alpha occ. eigenvalues -- -0.45536 -0.44644 -0.43826 -0.43437 -0.42511 Alpha occ. eigenvalues -- -0.42180 -0.40698 -0.39231 -0.37522 -0.36657 Alpha occ. eigenvalues -- -0.35437 -0.34738 -0.31013 -0.30023 -0.26825 Alpha occ. eigenvalues -- -0.25938 -0.24843 Alpha virt. eigenvalues -- -0.07477 -0.05268 0.02760 0.03765 0.06335 Alpha virt. eigenvalues -- 0.09142 0.09467 0.10288 0.11816 0.11831 Alpha virt. eigenvalues -- 0.14671 0.15009 0.16475 0.16834 0.18337 Alpha virt. eigenvalues -- 0.18633 0.20981 0.21567 0.22735 0.24224 Alpha virt. eigenvalues -- 0.27817 0.27977 0.31482 0.31861 0.38203 Alpha virt. eigenvalues -- 0.40629 0.42048 0.45320 0.45593 0.47179 Alpha virt. eigenvalues -- 0.49586 0.50701 0.53048 0.53479 0.53850 Alpha virt. eigenvalues -- 0.55347 0.58181 0.58850 0.60215 0.61780 Alpha virt. eigenvalues -- 0.62767 0.63140 0.64835 0.65627 0.66904 Alpha virt. eigenvalues -- 0.69713 0.70118 0.74154 0.76345 0.77142 Alpha virt. eigenvalues -- 0.77979 0.79360 0.80135 0.80567 0.81250 Alpha virt. eigenvalues -- 0.81678 0.82138 0.83123 0.84669 0.85383 Alpha virt. eigenvalues -- 0.85608 0.87572 0.89078 0.90744 0.93189 Alpha virt. eigenvalues -- 0.93641 0.96994 0.99197 0.99302 1.01847 Alpha virt. eigenvalues -- 1.04163 1.06570 1.08680 1.10275 1.10912 Alpha virt. eigenvalues -- 1.16135 1.16628 1.18241 1.21730 1.23646 Alpha virt. eigenvalues -- 1.25579 1.30237 1.33046 1.35120 1.39781 Alpha virt. eigenvalues -- 1.39884 1.43233 1.44033 1.47995 1.48356 Alpha virt. eigenvalues -- 1.48472 1.50488 1.51134 1.62472 1.63298 Alpha virt. eigenvalues -- 1.70233 1.71154 1.72262 1.73905 1.76388 Alpha virt. eigenvalues -- 1.76529 1.80068 1.81528 1.81607 1.84070 Alpha virt. eigenvalues -- 1.85399 1.86520 1.87014 1.87837 1.89777 Alpha virt. eigenvalues -- 1.94198 1.95166 1.97665 1.99164 2.02472 Alpha virt. eigenvalues -- 2.03045 2.04947 2.05461 2.07146 2.13517 Alpha virt. eigenvalues -- 2.13582 2.15975 2.21843 2.22119 2.26674 Alpha virt. eigenvalues -- 2.26721 2.28382 2.30267 2.31496 2.33079 Alpha virt. eigenvalues -- 2.37688 2.40096 2.42081 2.44987 2.48118 Alpha virt. eigenvalues -- 2.52392 2.54838 2.58492 2.63310 2.64324 Alpha virt. eigenvalues -- 2.65397 2.66279 2.66903 2.69084 2.70845 Alpha virt. eigenvalues -- 2.71839 2.76050 2.80801 2.87480 2.91667 Alpha virt. eigenvalues -- 2.99448 3.01928 3.11677 3.12726 3.20976 Alpha virt. eigenvalues -- 4.05601 4.12200 4.12925 4.20303 4.23144 Alpha virt. eigenvalues -- 4.32115 4.39497 4.40088 4.49628 4.55020 Alpha virt. eigenvalues -- 4.60062 4.76309 4.97895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908184 0.513968 -0.038169 0.548124 0.370390 -0.046128 2 C 0.513968 4.991827 -0.024108 -0.038175 -0.048848 0.005481 3 C -0.038169 -0.024108 4.991807 0.513993 0.005480 -0.048847 4 C 0.548124 -0.038175 0.513993 4.908138 -0.046127 0.370387 5 H 0.370390 -0.048848 0.005480 -0.046127 0.581271 -0.006565 6 H -0.046128 0.005481 -0.048847 0.370387 -0.006565 0.581269 7 C -0.021973 0.127304 -0.021856 -0.036656 0.000834 -0.000083 8 H -0.006962 -0.016229 0.001417 -0.000327 0.001214 -0.000016 9 C -0.036666 -0.021850 0.127275 -0.021957 -0.000083 0.000833 10 H -0.000327 0.001417 -0.016228 -0.006960 -0.000016 0.001214 11 H 0.006116 0.000228 0.364655 -0.037510 -0.000114 -0.006249 12 H -0.037516 0.364656 0.000228 0.006117 -0.006251 -0.000114 13 C -0.029769 -0.036915 0.383939 -0.032900 -0.000160 0.005023 14 H 0.000773 0.001975 -0.033691 0.003855 0.000014 -0.000162 15 C -0.032902 0.383946 -0.036917 -0.029761 0.005023 -0.000160 16 H 0.003857 -0.033684 0.001978 0.000773 -0.000162 0.000014 17 C 0.000836 -0.004715 -0.000218 0.000765 -0.000042 0.000009 18 C 0.000765 -0.000219 -0.004708 0.000834 0.000009 -0.000042 19 O 0.000169 -0.000879 0.000018 0.000002 -0.000001 0.000000 20 O 0.000002 0.000018 -0.000881 0.000169 0.000000 -0.000001 21 O -0.000016 -0.001367 -0.001368 -0.000016 0.000000 0.000000 22 H 0.002019 0.002169 -0.038936 -0.005656 0.000001 -0.000049 23 H -0.005662 -0.038945 0.002166 0.002021 -0.000049 0.000001 7 8 9 10 11 12 1 C -0.021973 -0.006962 -0.036666 -0.000327 0.006116 -0.037516 2 C 0.127304 -0.016229 -0.021850 0.001417 0.000228 0.364656 3 C -0.021856 0.001417 0.127275 -0.016228 0.364655 0.000228 4 C -0.036656 -0.000327 -0.021957 -0.006960 -0.037510 0.006117 5 H 0.000834 0.001214 -0.000083 -0.000016 -0.000114 -0.006251 6 H -0.000083 -0.000016 0.000833 0.001214 -0.006249 -0.000114 7 C 5.415934 0.367254 0.346548 -0.030497 0.001788 -0.016041 8 H 0.367254 0.523928 -0.030498 -0.002980 -0.000046 -0.001041 9 C 0.346548 -0.030498 5.415946 0.367250 -0.016040 0.001788 10 H -0.030497 -0.002980 0.367250 0.523933 -0.001040 -0.000046 11 H 0.001788 -0.000046 -0.016040 -0.001040 0.557255 0.000000 12 H -0.016041 -0.001041 0.001788 -0.000046 0.000000 0.557276 13 C -0.012690 0.000135 -0.008579 0.001401 -0.044378 0.005182 14 H 0.001409 -0.000032 -0.011768 0.000252 -0.001127 -0.000154 15 C -0.008587 0.001402 -0.012697 0.000135 0.005181 -0.044377 16 H -0.011754 0.000252 0.001408 -0.000032 -0.000154 -0.001130 17 C 0.303227 -0.027364 -0.025119 0.003728 -0.000018 -0.000144 18 C -0.025112 0.003727 0.303234 -0.027365 -0.000143 -0.000018 19 O -0.066260 -0.000001 0.002989 -0.000023 0.000000 0.002834 20 O 0.002989 -0.000023 -0.066261 -0.000001 0.002835 0.000000 21 O -0.090847 0.002242 -0.090840 0.002242 0.000075 0.000075 22 H 0.000125 0.000008 0.002640 -0.000062 -0.001408 -0.000115 23 H 0.002640 -0.000062 0.000125 0.000008 -0.000115 -0.001407 13 14 15 16 17 18 1 C -0.029769 0.000773 -0.032902 0.003857 0.000836 0.000765 2 C -0.036915 0.001975 0.383946 -0.033684 -0.004715 -0.000219 3 C 0.383939 -0.033691 -0.036917 0.001978 -0.000218 -0.004708 4 C -0.032900 0.003855 -0.029761 0.000773 0.000765 0.000834 5 H -0.000160 0.000014 0.005023 -0.000162 -0.000042 0.000009 6 H 0.005023 -0.000162 -0.000160 0.000014 0.000009 -0.000042 7 C -0.012690 0.001409 -0.008587 -0.011754 0.303227 -0.025112 8 H 0.000135 -0.000032 0.001402 0.000252 -0.027364 0.003727 9 C -0.008579 -0.011768 -0.012697 0.001408 -0.025119 0.303234 10 H 0.001401 0.000252 0.000135 -0.000032 0.003728 -0.027365 11 H -0.044378 -0.001127 0.005181 -0.000154 -0.000018 -0.000143 12 H 0.005182 -0.000154 -0.044377 -0.001130 -0.000144 -0.000018 13 C 5.099848 0.359660 0.319591 -0.030287 0.000981 -0.006537 14 H 0.359660 0.545778 -0.030286 -0.010407 -0.000320 0.010723 15 C 0.319591 -0.030286 5.099803 0.359665 -0.006535 0.000982 16 H -0.030287 -0.010407 0.359665 0.545761 0.010717 -0.000319 17 C 0.000981 -0.000320 -0.006535 0.010717 4.368903 -0.024138 18 C -0.006537 0.010723 0.000982 -0.000319 -0.024138 4.368918 19 O 0.000048 -0.000018 -0.004919 0.005618 0.576241 0.000604 20 O -0.004917 0.005613 0.000049 -0.000017 0.000604 0.576255 21 O 0.000970 -0.000436 0.000972 -0.000440 0.208827 0.208793 22 H 0.372960 -0.031510 -0.034202 0.003986 -0.000070 0.000267 23 H -0.034203 0.003988 0.372966 -0.031507 0.000267 -0.000070 19 20 21 22 23 1 C 0.000169 0.000002 -0.000016 0.002019 -0.005662 2 C -0.000879 0.000018 -0.001367 0.002169 -0.038945 3 C 0.000018 -0.000881 -0.001368 -0.038936 0.002166 4 C 0.000002 0.000169 -0.000016 -0.005656 0.002021 5 H -0.000001 0.000000 0.000000 0.000001 -0.000049 6 H 0.000000 -0.000001 0.000000 -0.000049 0.000001 7 C -0.066260 0.002989 -0.090847 0.000125 0.002640 8 H -0.000001 -0.000023 0.002242 0.000008 -0.000062 9 C 0.002989 -0.066261 -0.090840 0.002640 0.000125 10 H -0.000023 -0.000001 0.002242 -0.000062 0.000008 11 H 0.000000 0.002835 0.000075 -0.001408 -0.000115 12 H 0.002834 0.000000 0.000075 -0.000115 -0.001407 13 C 0.000048 -0.004917 0.000970 0.372960 -0.034203 14 H -0.000018 0.005613 -0.000436 -0.031510 0.003988 15 C -0.004919 0.000049 0.000972 -0.034202 0.372966 16 H 0.005618 -0.000017 -0.000440 0.003986 -0.031507 17 C 0.576241 0.000604 0.208827 -0.000070 0.000267 18 C 0.000604 0.576255 0.208793 0.000267 -0.000070 19 O 8.029278 -0.000044 -0.076258 -0.000002 -0.000023 20 O -0.000044 8.029267 -0.076256 -0.000023 -0.000002 21 O -0.076258 -0.076256 8.371660 0.000029 0.000029 22 H -0.000002 -0.000023 0.000029 0.578716 -0.013723 23 H -0.000023 -0.000002 0.000029 -0.013723 0.578722 Mulliken charges: 1 1 C -0.099115 2 C -0.127056 3 C -0.127028 4 C -0.099134 5 H 0.144183 6 H 0.144186 7 C -0.227695 8 H 0.184002 9 C -0.227679 10 H 0.183996 11 H 0.170207 12 H 0.170196 13 C -0.308405 14 H 0.185867 15 C -0.308372 16 H 0.185863 17 C 0.613579 18 C 0.613557 19 O -0.469376 20 O -0.469376 21 O -0.458070 22 H 0.162835 23 H 0.162834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045068 2 C 0.043140 3 C 0.043179 4 C 0.045052 7 C -0.043693 9 C -0.043683 13 C 0.040298 15 C 0.040325 17 C 0.613579 18 C 0.613557 19 O -0.469376 20 O -0.469376 21 O -0.458070 APT charges: 1 1 C -0.484008 2 C -0.602874 3 C -0.602781 4 C -0.484099 5 H 0.649464 6 H 0.649501 7 C -0.563428 8 H 0.549977 9 C -0.563378 10 H 0.549940 11 H 0.499987 12 H 0.500015 13 C -0.888035 14 H 0.319372 15 C -0.888100 16 H 0.319452 17 C -0.391375 18 C -0.391449 19 O 0.364100 20 O 0.364162 21 O -0.104779 22 H 0.599170 23 H 0.599167 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.165456 2 C -0.102860 3 C -0.102795 4 C 0.165402 7 C -0.013451 9 C -0.013438 13 C 0.030507 15 C 0.030518 17 C -0.391375 18 C -0.391449 19 O 0.364100 20 O 0.364162 21 O -0.104779 Electronic spatial extent (au): = 1860.7707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9071 Y= -0.0004 Z= -1.6682 Tot= 6.1382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6989 YY= -81.8860 ZZ= -68.7232 XY= -0.0008 XZ= 1.3972 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9296 YY= -4.1166 ZZ= 9.0462 XY= -0.0008 XZ= 1.3972 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7392 YYY= -0.0072 ZZZ= 1.3413 XYY= 27.8017 XXY= 0.0050 XXZ= -10.6727 XZZ= -0.6397 YZZ= 0.0015 YYZ= -5.2011 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.0083 YYYY= -835.8933 ZZZZ= -406.0425 XXXY= -0.0129 XXXZ= -10.5179 YYYX= -0.0010 YYYZ= -0.0008 ZZZX= -3.6818 ZZZY= -0.0045 XXYY= -367.3345 XXZZ= -247.2439 YYZZ= -187.7287 XXYZ= 0.0036 YYXZ= -1.3661 ZZXY= -0.0001 N-N= 8.206483972861D+02 E-N=-3.068421921817D+03 KE= 6.069046266946D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 226.712 0.007 236.110 -4.668 -0.007 136.628 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 -0.020380042 0.004623623 -0.003277357 2 6 0.013684000 -0.013512199 -0.014761742 3 6 0.013685703 0.013473631 -0.014749281 4 6 -0.020380713 -0.004597104 -0.003248610 5 1 0.006116059 0.004300154 0.003744758 6 1 0.006121020 -0.004303731 0.003740152 7 6 -0.001510430 -0.016535478 0.004370523 8 1 0.009041710 0.005648289 0.004035194 9 6 -0.001507139 0.016535152 0.004362350 10 1 0.009046187 -0.005648072 0.004026521 11 1 -0.004733091 -0.008919978 0.001377661 12 1 -0.004723685 0.008924801 0.001386618 13 6 0.007843342 0.020843006 0.028023843 14 1 -0.018840253 -0.002369630 -0.001967036 15 6 0.007818147 -0.020843464 0.028016789 16 1 -0.018835414 0.002378657 -0.001973315 17 6 0.034829698 -0.017489513 0.011773784 18 6 0.034832962 0.017483577 0.011772531 19 8 -0.023877936 0.015431117 -0.016252124 20 8 -0.023882451 -0.015425378 -0.016249465 21 8 -0.027676189 0.000001991 -0.012242793 22 1 0.011657672 -0.002918317 -0.010957974 23 1 0.011670842 0.002918864 -0.010951026 ------------------------------------------------------------------- Cartesian Forces: Max 0.034832962 RMS 0.013967483 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027135579 RMS 0.006552770 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 --- -0.03075 0.00106 0.00214 0.00514 0.00935 Eigenvalues --- 0.01416 0.01418 0.01464 0.01645 0.01775 Eigenvalues --- 0.02069 0.02358 0.02974 0.03465 0.03475 Eigenvalues --- 0.03621 0.03832 0.03917 0.04120 0.04347 Eigenvalues --- 0.04695 0.04708 0.05175 0.05347 0.07216 Eigenvalues --- 0.07329 0.07618 0.07957 0.08388 0.09081 Eigenvalues --- 0.10574 0.10902 0.11855 0.11975 0.12745 Eigenvalues --- 0.12899 0.14983 0.17884 0.18314 0.22929 Eigenvalues --- 0.24133 0.26469 0.26800 0.27243 0.27728 Eigenvalues --- 0.28071 0.29042 0.29102 0.29416 0.31162 Eigenvalues --- 0.31860 0.32893 0.32969 0.33378 0.33424 Eigenvalues --- 0.34769 0.34902 0.35373 0.40142 0.41393 Eigenvalues --- 0.44578 0.80623 0.81906 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D3 1 0.54239 0.54234 -0.15175 0.15173 -0.14410 D33 D6 D34 D45 D20 1 0.14410 -0.13871 0.13870 -0.13830 0.13829 RFO step: Lambda0=1.457764891D-03 Lambda=-2.18981088D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.03143684 RMS(Int)= 0.00072667 Iteration 2 RMS(Cart)= 0.00075666 RMS(Int)= 0.00017328 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00017328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63490 0.01073 0.00000 -0.00348 -0.00355 2.63135 R2 2.63951 -0.00590 0.00000 0.00752 0.00739 2.64690 R3 2.07773 -0.00804 0.00000 -0.01867 -0.01867 2.05906 R4 4.10142 0.00506 0.00000 0.15684 0.15688 4.25830 R5 2.08296 -0.00960 0.00000 -0.02367 -0.02367 2.05929 R6 2.81521 0.01369 0.00000 0.03433 0.03433 2.84954 R7 2.63494 0.01071 0.00000 -0.00353 -0.00359 2.63135 R8 4.10162 0.00507 0.00000 0.15689 0.15693 4.25855 R9 2.08294 -0.00960 0.00000 -0.02366 -0.02366 2.05929 R10 2.81526 0.01368 0.00000 0.03429 0.03429 2.84955 R11 2.07773 -0.00804 0.00000 -0.01867 -0.01867 2.05906 R12 2.06468 -0.00927 0.00000 -0.02065 -0.02065 2.04403 R13 2.66471 0.00652 0.00000 -0.01833 -0.01815 2.64655 R14 2.81229 -0.00986 0.00000 -0.01729 -0.01728 2.79502 R15 2.06466 -0.00926 0.00000 -0.02063 -0.02063 2.04403 R16 2.81225 -0.00986 0.00000 -0.01728 -0.01727 2.79498 R17 2.12409 -0.01829 0.00000 -0.05006 -0.05006 2.07403 R18 2.87633 0.01627 0.00000 0.04889 0.04889 2.92521 R19 2.12813 -0.01604 0.00000 -0.04577 -0.04577 2.08236 R20 2.12408 -0.01829 0.00000 -0.05005 -0.05005 2.07403 R21 2.12815 -0.01605 0.00000 -0.04579 -0.04579 2.08236 R22 2.30648 -0.02714 0.00000 -0.03108 -0.03108 2.27540 R23 2.66381 -0.00275 0.00000 -0.01441 -0.01444 2.64937 R24 2.30648 -0.02714 0.00000 -0.03108 -0.03108 2.27540 R25 2.66382 -0.00275 0.00000 -0.01440 -0.01443 2.64939 A1 2.06152 0.00131 0.00000 0.00721 0.00710 2.06862 A2 2.10779 -0.00071 0.00000 -0.00568 -0.00589 2.10190 A3 2.10128 -0.00100 0.00000 -0.00676 -0.00699 2.09429 A4 1.61855 0.00218 0.00000 0.01637 0.01633 1.63488 A5 2.10271 -0.00055 0.00000 -0.00523 -0.00537 2.09735 A6 2.08908 -0.00024 0.00000 -0.00073 -0.00058 2.08850 A7 1.70257 0.00020 0.00000 0.00130 0.00149 1.70406 A8 1.74191 0.00172 0.00000 -0.00983 -0.00998 1.73193 A9 2.02216 -0.00084 0.00000 0.00260 0.00257 2.02473 A10 1.61846 0.00218 0.00000 0.01637 0.01634 1.63480 A11 2.10284 -0.00056 0.00000 -0.00530 -0.00544 2.09740 A12 2.08911 -0.00023 0.00000 -0.00070 -0.00055 2.08856 A13 1.70255 0.00020 0.00000 0.00131 0.00150 1.70405 A14 1.74176 0.00173 0.00000 -0.00980 -0.00996 1.73180 A15 2.02211 -0.00084 0.00000 0.00263 0.00260 2.02471 A16 2.06152 0.00131 0.00000 0.00723 0.00712 2.06863 A17 2.10131 -0.00101 0.00000 -0.00677 -0.00700 2.09431 A18 2.10779 -0.00071 0.00000 -0.00569 -0.00589 2.10190 A19 1.56424 0.00157 0.00000 0.00403 0.00404 1.56828 A20 1.87516 0.00010 0.00000 -0.00483 -0.00477 1.87039 A21 1.73819 0.00109 0.00000 -0.00351 -0.00341 1.73477 A22 2.19878 -0.00189 0.00000 0.00269 0.00272 2.20150 A23 2.10155 -0.00179 0.00000 -0.00665 -0.00663 2.09492 A24 1.86725 0.00214 0.00000 0.00538 0.00526 1.87251 A25 1.87514 0.00009 0.00000 -0.00486 -0.00481 1.87034 A26 1.56414 0.00158 0.00000 0.00408 0.00409 1.56823 A27 1.73819 0.00109 0.00000 -0.00354 -0.00344 1.73475 A28 2.19878 -0.00189 0.00000 0.00270 0.00273 2.20151 A29 1.86728 0.00214 0.00000 0.00538 0.00526 1.87254 A30 2.10157 -0.00179 0.00000 -0.00665 -0.00663 2.09494 A31 1.92413 0.00082 0.00000 0.00421 0.00421 1.92834 A32 1.98128 -0.00328 0.00000 -0.00748 -0.00753 1.97375 A33 1.87305 -0.00026 0.00000 -0.00862 -0.00862 1.86443 A34 1.92031 0.00248 0.00000 0.01745 0.01740 1.93770 A35 1.85502 -0.00247 0.00000 -0.01107 -0.01111 1.84391 A36 1.90510 0.00270 0.00000 0.00448 0.00448 1.90958 A37 1.98121 -0.00327 0.00000 -0.00743 -0.00749 1.97372 A38 1.92417 0.00082 0.00000 0.00419 0.00420 1.92837 A39 1.87296 -0.00026 0.00000 -0.00860 -0.00859 1.86437 A40 1.92033 0.00248 0.00000 0.01743 0.01738 1.93771 A41 1.90512 0.00269 0.00000 0.00446 0.00446 1.90958 A42 1.85509 -0.00247 0.00000 -0.01109 -0.01113 1.84396 A43 2.35357 -0.01732 0.00000 -0.05904 -0.05903 2.29454 A44 1.90330 -0.00751 0.00000 -0.01334 -0.01357 1.88973 A45 2.02632 0.02483 0.00000 0.07243 0.07241 2.09873 A46 2.35358 -0.01732 0.00000 -0.05903 -0.05902 2.29456 A47 1.90329 -0.00751 0.00000 -0.01334 -0.01357 1.88972 A48 2.02631 0.02483 0.00000 0.07243 0.07241 2.09872 A49 1.88351 0.01067 0.00000 0.01519 0.01495 1.89847 D1 -1.19643 0.00174 0.00000 0.00594 0.00617 -1.19027 D2 -2.94898 0.00027 0.00000 -0.00471 -0.00457 -2.95355 D3 0.59977 0.00501 0.00000 0.00411 0.00417 0.60394 D4 1.77596 -0.00102 0.00000 -0.02949 -0.02936 1.74660 D5 0.02342 -0.00250 0.00000 -0.04013 -0.04010 -0.01669 D6 -2.71102 0.00224 0.00000 -0.03132 -0.03136 -2.74238 D7 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D8 2.97320 -0.00273 0.00000 -0.03524 -0.03532 2.93788 D9 -2.97309 0.00273 0.00000 0.03522 0.03530 -2.93780 D10 0.00015 0.00000 0.00000 -0.00005 -0.00005 0.00010 D11 -1.19552 -0.00090 0.00000 -0.01639 -0.01633 -1.21184 D12 1.03611 -0.00229 0.00000 -0.01306 -0.01296 1.02315 D13 2.97906 0.00051 0.00000 -0.01007 -0.01003 2.96903 D14 0.92042 -0.00103 0.00000 -0.01852 -0.01848 0.90194 D15 -3.13114 -0.00242 0.00000 -0.01519 -0.01511 3.13693 D16 -1.18819 0.00039 0.00000 -0.01220 -0.01218 -1.20037 D17 2.97987 -0.00143 0.00000 -0.01784 -0.01781 2.96205 D18 -1.07170 -0.00282 0.00000 -0.01451 -0.01444 -1.08614 D19 0.87125 -0.00001 0.00000 -0.01152 -0.01151 0.85974 D20 -0.57405 -0.00336 0.00000 0.00069 0.00063 -0.57343 D21 -2.73752 -0.00485 0.00000 -0.02002 -0.01999 -2.75751 D22 1.53247 -0.00219 0.00000 -0.00427 -0.00423 1.52823 D23 1.15167 0.00019 0.00000 0.01389 0.01372 1.16539 D24 -1.01179 -0.00130 0.00000 -0.00682 -0.00690 -1.01869 D25 -3.02499 0.00136 0.00000 0.00893 0.00886 -3.01614 D26 2.95654 0.00111 0.00000 0.01085 0.01078 2.96732 D27 0.79308 -0.00038 0.00000 -0.00986 -0.00984 0.78324 D28 -1.22012 0.00228 0.00000 0.00589 0.00592 -1.21420 D29 1.19645 -0.00174 0.00000 -0.00597 -0.00620 1.19025 D30 -1.77614 0.00103 0.00000 0.02954 0.02941 -1.74673 D31 2.94894 -0.00027 0.00000 0.00468 0.00454 2.95348 D32 -0.02365 0.00250 0.00000 0.04019 0.04015 0.01650 D33 -0.59953 -0.00501 0.00000 -0.00418 -0.00424 -0.60377 D34 2.71107 -0.00224 0.00000 0.03132 0.03137 2.74244 D35 -1.03622 0.00229 0.00000 0.01301 0.01291 -1.02331 D36 1.19537 0.00090 0.00000 0.01637 0.01630 1.21167 D37 -2.97920 -0.00052 0.00000 0.01005 0.01001 -2.96919 D38 3.13092 0.00242 0.00000 0.01522 0.01514 -3.13712 D39 -0.92068 0.00104 0.00000 0.01857 0.01853 -0.90214 D40 1.18794 -0.00038 0.00000 0.01225 0.01224 1.20018 D41 1.07157 0.00282 0.00000 0.01450 0.01443 1.08601 D42 -2.98003 0.00144 0.00000 0.01785 0.01782 -2.96220 D43 -0.87141 0.00002 0.00000 0.01153 0.01153 -0.85988 D44 2.73703 0.00485 0.00000 0.02006 0.02003 2.75706 D45 0.57358 0.00337 0.00000 -0.00065 -0.00059 0.57299 D46 -1.53301 0.00220 0.00000 0.00433 0.00429 -1.52872 D47 1.01149 0.00130 0.00000 0.00683 0.00691 1.01840 D48 -1.15196 -0.00019 0.00000 -0.01388 -0.01371 -1.16567 D49 3.02463 -0.00136 0.00000 -0.00890 -0.00883 3.01580 D50 -0.79326 0.00038 0.00000 0.00984 0.00982 -0.78345 D51 -2.95671 -0.00111 0.00000 -0.01087 -0.01081 -2.96752 D52 1.21988 -0.00228 0.00000 -0.00590 -0.00592 1.21396 D53 0.00007 0.00000 0.00000 0.00002 0.00002 0.00009 D54 -1.79197 -0.00125 0.00000 -0.00274 -0.00280 -1.79477 D55 1.85316 0.00215 0.00000 -0.00371 -0.00365 1.84951 D56 1.79224 0.00125 0.00000 0.00274 0.00280 1.79504 D57 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00019 D58 -2.63785 0.00340 0.00000 -0.00099 -0.00087 -2.63872 D59 -1.85302 -0.00215 0.00000 0.00371 0.00365 -1.84937 D60 2.63814 -0.00341 0.00000 0.00095 0.00083 2.63896 D61 0.00008 0.00000 0.00000 -0.00002 -0.00003 0.00005 D62 1.20513 -0.00099 0.00000 0.00496 0.00530 1.21042 D63 -1.93935 0.00085 0.00000 0.02920 0.02923 -1.91012 D64 -0.45726 -0.00310 0.00000 0.00381 0.00406 -0.45320 D65 2.68145 -0.00127 0.00000 0.02805 0.02799 2.70944 D66 -3.12888 0.00020 0.00000 -0.00006 0.00033 -3.12855 D67 0.00982 0.00203 0.00000 0.02418 0.02426 0.03409 D68 -1.20527 0.00098 0.00000 -0.00496 -0.00530 -1.21058 D69 1.93921 -0.00085 0.00000 -0.02920 -0.02924 1.90998 D70 3.12875 -0.00020 0.00000 0.00010 -0.00028 3.12846 D71 -0.00995 -0.00203 0.00000 -0.02414 -0.02422 -0.03417 D72 0.45701 0.00310 0.00000 -0.00378 -0.00402 0.45298 D73 -2.68169 0.00127 0.00000 -0.02802 -0.02796 -2.70965 D74 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00027 D75 2.16582 0.00059 0.00000 0.01350 0.01347 2.17929 D76 -2.08802 0.00057 0.00000 0.01259 0.01259 -2.07543 D77 -2.16525 -0.00059 0.00000 -0.01352 -0.01348 -2.17873 D78 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00029 D79 2.02964 -0.00002 0.00000 -0.00092 -0.00089 2.02875 D80 2.08871 -0.00057 0.00000 -0.01265 -0.01265 2.07605 D81 -2.02893 0.00002 0.00000 0.00085 0.00082 -2.02811 D82 0.00041 0.00000 0.00000 -0.00006 -0.00006 0.00035 D83 -0.01605 -0.00341 0.00000 -0.03943 -0.03992 -0.05596 D84 3.12327 -0.00203 0.00000 -0.02050 -0.01938 3.10389 D85 0.01609 0.00341 0.00000 0.03941 0.03990 0.05599 D86 -3.12321 0.00203 0.00000 0.02049 0.01936 -3.10385 Item Value Threshold Converged? Maximum Force 0.027136 0.000450 NO RMS Force 0.006553 0.000300 NO Maximum Displacement 0.133686 0.001800 NO RMS Displacement 0.031352 0.001200 NO Predicted change in Energy=-1.086183D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332809 -0.700066 -0.640760 2 6 0 -1.393924 -1.365172 0.143493 3 6 0 -1.393720 1.365353 0.143890 4 6 0 -2.332695 0.700611 -0.640561 5 1 0 -2.919647 -1.244620 -1.379898 6 1 0 -2.919513 1.245484 -1.379480 7 6 0 0.348075 -0.700194 -1.121826 8 1 0 0.004571 -1.337988 -1.925071 9 6 0 0.348190 0.700303 -1.121750 10 1 0 0.004644 1.338251 -1.924851 11 1 0 -1.250540 2.440034 0.034022 12 1 0 -1.250995 -2.439857 0.033326 13 6 0 -0.972164 0.773831 1.465330 14 1 0 0.006843 1.167319 1.767469 15 6 0 -0.972479 -0.774126 1.465173 16 1 0 0.006278 -1.168079 1.767516 17 6 0 1.460313 -1.139844 -0.251625 18 6 0 1.460520 1.139708 -0.251575 19 8 0 1.855941 -2.238259 0.042982 20 8 0 1.856384 2.238031 0.043059 21 8 0 2.074425 -0.000142 0.286440 22 1 0 -1.685774 1.140118 2.220885 23 1 0 -1.686504 -1.140277 2.220403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392452 0.000000 3 C 2.400734 2.730525 0.000000 4 C 1.400678 2.400728 1.392451 0.000000 5 H 1.089607 2.159417 3.385609 2.162188 0.000000 6 H 2.162197 3.385616 2.159415 1.089607 2.490104 7 C 2.723704 2.253395 2.983684 3.062744 3.322802 8 H 2.742215 2.497094 3.680200 3.356883 2.976068 9 C 3.062701 2.983619 2.253527 2.723726 3.811577 10 H 3.356681 3.680018 2.497167 2.742104 3.939501 11 H 3.389227 3.809480 1.089729 2.156782 4.285062 12 H 2.156753 1.089731 3.809491 3.389209 2.492026 13 C 2.908494 2.549602 1.507916 2.508222 3.995267 14 H 3.841960 3.318577 2.153323 3.389669 4.928256 15 C 2.508174 1.507910 2.549628 2.908462 3.479549 16 H 3.389713 2.153338 3.318800 3.842087 4.298036 17 C 3.838307 2.890252 3.818108 4.233846 4.524160 18 C 4.233861 3.818161 2.890327 3.838306 5.113120 19 O 4.514329 3.366602 4.853504 5.162254 5.081157 20 O 5.162302 4.853624 3.366736 4.514352 6.079814 21 O 4.557773 3.730038 3.730003 4.557750 5.409821 22 H 3.463227 3.267601 2.109487 2.966402 4.491665 23 H 2.966099 2.109440 3.267386 3.462881 3.807058 6 7 8 9 10 6 H 0.000000 7 C 3.811716 0.000000 8 H 3.939830 1.081655 0.000000 9 C 3.322880 1.400496 2.217662 0.000000 10 H 2.976025 2.217667 2.676238 1.081653 0.000000 11 H 2.492069 3.708447 4.436980 2.630287 2.574217 12 H 4.285057 2.630177 2.574078 3.708395 4.436799 13 C 3.479593 3.257170 4.112007 2.905464 3.572960 14 H 4.298018 3.457176 4.462220 2.946558 3.696274 15 C 3.995225 2.905494 3.572999 3.257342 4.112076 16 H 4.928400 2.946869 3.696494 3.457688 4.462652 17 C 5.113191 1.479059 2.226851 2.319499 3.325599 18 C 4.524162 2.319506 3.325560 1.479040 2.226847 19 O 6.079871 2.448690 2.848033 3.502151 4.482309 20 O 5.081138 3.502159 4.482261 2.448681 2.848020 21 O 5.409832 2.335287 3.311330 2.335274 3.311358 22 H 3.807341 4.324004 5.117345 3.937468 4.481506 23 H 4.491250 3.937471 4.481492 4.324083 5.117246 11 12 13 14 15 11 H 0.000000 12 H 4.879891 0.000000 13 C 2.214129 3.529330 0.000000 14 H 2.491115 4.195369 1.097531 0.000000 15 C 3.529353 2.214140 1.547957 2.195373 0.000000 16 H 4.195601 2.491098 2.195376 2.335397 1.097531 17 C 4.499538 3.020335 3.539354 3.392980 2.999937 18 C 3.020308 4.499641 2.999930 2.488067 3.539699 19 O 5.615757 3.113485 4.369661 4.241577 3.488019 20 O 3.113497 5.615919 3.488184 2.746055 4.370123 21 O 4.132016 4.132154 3.357159 2.798447 3.357393 22 H 2.581004 4.217898 1.101939 1.752506 2.178123 23 H 4.217695 2.581062 2.178125 2.897857 1.101939 16 17 18 19 20 16 H 0.000000 17 C 2.488362 0.000000 18 C 3.393733 2.279552 0.000000 19 O 2.746007 1.204089 3.413764 0.000000 20 O 4.242432 3.413759 1.204090 4.476291 0.000000 21 O 2.799088 1.401987 1.401997 2.261897 2.261901 22 H 2.897646 4.605366 4.001528 5.357279 4.300608 23 H 1.752539 4.001672 4.605732 4.300656 5.357785 21 22 23 21 O 0.000000 22 H 4.379654 0.000000 23 H 4.380035 2.280395 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 2.315534 0.700081 -0.693372 2 6 0 1.396295 1.365175 0.113828 3 6 0 1.396111 -1.365351 0.114199 4 6 0 2.315430 -0.700596 -0.693187 5 1 0 2.883944 1.244646 -1.446767 6 1 0 2.883830 -1.245458 -1.446375 7 6 0 -0.376409 0.700203 -1.108107 8 1 0 -0.052842 1.338008 -1.919580 9 6 0 -0.376516 -0.700293 -1.108044 10 1 0 -0.052899 -1.338230 -1.919388 11 1 0 1.250266 -2.440031 0.007886 12 1 0 1.250686 2.439860 0.007235 13 6 0 1.007305 -0.773845 1.445650 14 1 0 0.036057 -1.167340 1.771862 15 6 0 1.007610 0.774112 1.445503 16 1 0 0.036614 1.168057 1.771922 17 6 0 -1.466826 1.139839 -0.210707 18 6 0 -1.467023 -1.139713 -0.210678 19 8 0 -1.855065 2.238249 0.093590 20 8 0 -1.855489 -2.238041 0.093626 21 8 0 -2.067462 0.000128 0.342342 22 1 0 1.739352 -1.140138 2.183353 23 1 0 1.740061 1.140257 2.182879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020309 0.8700320 0.6677901 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 817.1366244899 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= 7.36D-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 exo am1 ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000005 -0.009590 -0.000002 Ang= -1.10 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) = -612.678109918 A.U. after 14 cycles NFock= 14 Conv=0.60D-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 -0.006675707 0.000695723 0.001633245 2 6 0.004515231 -0.001818746 -0.004693090 3 6 0.004521853 0.001808164 -0.004688809 4 6 -0.006682700 -0.000688975 0.001644517 5 1 0.001939744 0.000862472 -0.000094994 6 1 0.001942548 -0.000863203 -0.000097669 7 6 -0.001444702 -0.003235440 0.000718880 8 1 0.002868537 0.000625221 0.000334105 9 6 -0.001444544 0.003236322 0.000713005 10 1 0.002871559 -0.000625591 0.000331465 11 1 -0.001930407 -0.001322813 0.000444214 12 1 -0.001926636 0.001323853 0.000446807 13 6 0.001482637 0.004299370 0.005369448 14 1 -0.003135096 0.000347990 0.000280699 15 6 0.001477515 -0.004297680 0.005365559 16 1 -0.003134364 -0.000346108 0.000278075 17 6 0.007831591 -0.001606602 0.001402046 18 6 0.007831968 0.001605093 0.001401994 19 8 -0.003594547 0.000601866 -0.003111567 20 8 -0.003595531 -0.000601118 -0.003110242 21 8 -0.007025928 0.000000606 -0.001104826 22 1 0.001651362 -0.000382020 -0.001733085 23 1 0.001655616 0.000381615 -0.001729777 ------------------------------------------------------------------- Cartesian Forces: Max 0.007831968 RMS 0.002973341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005519196 RMS 0.001338708 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 --- -0.03075 0.00106 0.00214 0.00514 0.00923 Eigenvalues --- 0.01415 0.01417 0.01464 0.01646 0.01775 Eigenvalues --- 0.02069 0.02357 0.02937 0.03444 0.03475 Eigenvalues --- 0.03621 0.03864 0.03916 0.04118 0.04347 Eigenvalues --- 0.04693 0.04707 0.05175 0.05346 0.07033 Eigenvalues --- 0.07327 0.07617 0.07885 0.08388 0.09075 Eigenvalues --- 0.10574 0.10900 0.11847 0.11965 0.12756 Eigenvalues --- 0.12895 0.14981 0.17882 0.18303 0.22915 Eigenvalues --- 0.24129 0.26516 0.26800 0.27319 0.27727 Eigenvalues --- 0.28060 0.29037 0.29344 0.29415 0.31234 Eigenvalues --- 0.31853 0.32919 0.32969 0.33389 0.33424 Eigenvalues --- 0.34732 0.34902 0.35276 0.40140 0.41391 Eigenvalues --- 0.44537 0.80623 0.82205 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D3 1 0.55091 0.55086 -0.14845 0.14843 -0.14049 D33 D6 D34 D45 D20 1 0.14049 -0.13573 0.13573 -0.13426 0.13425 RFO step: Lambda0=5.994456433D-05 Lambda=-2.27633252D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01929633 RMS(Int)= 0.00037353 Iteration 2 RMS(Cart)= 0.00043085 RMS(Int)= 0.00013766 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00013766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63135 0.00250 0.00000 -0.00214 -0.00209 2.62926 R2 2.64690 -0.00119 0.00000 0.00442 0.00452 2.65142 R3 2.05906 -0.00141 0.00000 -0.00371 -0.00371 2.05535 R4 4.25830 0.00241 0.00000 0.05982 0.05983 4.31813 R5 2.05929 -0.00160 0.00000 -0.00440 -0.00440 2.05489 R6 2.84954 0.00340 0.00000 0.01171 0.01166 2.86120 R7 2.63135 0.00250 0.00000 -0.00214 -0.00209 2.62926 R8 4.25855 0.00241 0.00000 0.05970 0.05971 4.31826 R9 2.05929 -0.00160 0.00000 -0.00439 -0.00439 2.05489 R10 2.84955 0.00340 0.00000 0.01170 0.01165 2.86120 R11 2.05906 -0.00141 0.00000 -0.00371 -0.00371 2.05534 R12 2.04403 -0.00153 0.00000 -0.00291 -0.00291 2.04112 R13 2.64655 0.00181 0.00000 -0.00502 -0.00497 2.64158 R14 2.79502 -0.00109 0.00000 0.00042 0.00043 2.79544 R15 2.04403 -0.00153 0.00000 -0.00291 -0.00291 2.04112 R16 2.79498 -0.00109 0.00000 0.00045 0.00045 2.79543 R17 2.07403 -0.00259 0.00000 -0.00683 -0.00683 2.06721 R18 2.92521 0.00418 0.00000 0.01805 0.01792 2.94313 R19 2.08236 -0.00239 0.00000 -0.00717 -0.00717 2.07519 R20 2.07403 -0.00259 0.00000 -0.00683 -0.00683 2.06721 R21 2.08236 -0.00239 0.00000 -0.00717 -0.00717 2.07519 R22 2.27540 -0.00249 0.00000 -0.00306 -0.00306 2.27234 R23 2.64937 -0.00011 0.00000 -0.00416 -0.00417 2.64520 R24 2.27540 -0.00249 0.00000 -0.00306 -0.00306 2.27234 R25 2.64939 -0.00011 0.00000 -0.00417 -0.00418 2.64521 A1 2.06862 0.00029 0.00000 0.00109 0.00099 2.06961 A2 2.10190 -0.00026 0.00000 -0.00410 -0.00454 2.09737 A3 2.09429 -0.00026 0.00000 -0.00545 -0.00590 2.08839 A4 1.63488 0.00111 0.00000 0.01632 0.01630 1.65118 A5 2.09735 -0.00026 0.00000 -0.00856 -0.00880 2.08855 A6 2.08850 -0.00028 0.00000 -0.00492 -0.00493 2.08357 A7 1.70406 0.00015 0.00000 0.01189 0.01197 1.71603 A8 1.73193 0.00039 0.00000 -0.00085 -0.00080 1.73113 A9 2.02473 -0.00013 0.00000 0.00225 0.00206 2.02679 A10 1.63480 0.00111 0.00000 0.01637 0.01635 1.65114 A11 2.09740 -0.00026 0.00000 -0.00861 -0.00885 2.08855 A12 2.08856 -0.00028 0.00000 -0.00494 -0.00496 2.08360 A13 1.70405 0.00015 0.00000 0.01192 0.01200 1.71605 A14 1.73180 0.00039 0.00000 -0.00077 -0.00072 1.73108 A15 2.02471 -0.00013 0.00000 0.00227 0.00208 2.02679 A16 2.06863 0.00029 0.00000 0.00108 0.00099 2.06962 A17 2.09431 -0.00026 0.00000 -0.00546 -0.00591 2.08839 A18 2.10190 -0.00026 0.00000 -0.00410 -0.00454 2.09736 A19 1.56828 0.00066 0.00000 0.01598 0.01594 1.58421 A20 1.87039 -0.00008 0.00000 -0.00282 -0.00282 1.86757 A21 1.73477 0.00051 0.00000 -0.00106 -0.00094 1.73384 A22 2.20150 -0.00041 0.00000 0.00450 0.00453 2.20603 A23 2.09492 -0.00063 0.00000 -0.01215 -0.01206 2.08285 A24 1.87251 0.00045 0.00000 0.00027 0.00002 1.87253 A25 1.87034 -0.00009 0.00000 -0.00280 -0.00281 1.86753 A26 1.56823 0.00067 0.00000 0.01603 0.01599 1.58422 A27 1.73475 0.00051 0.00000 -0.00106 -0.00094 1.73381 A28 2.20151 -0.00041 0.00000 0.00450 0.00452 2.20604 A29 1.87254 0.00045 0.00000 0.00025 0.00000 1.87254 A30 2.09494 -0.00063 0.00000 -0.01216 -0.01207 2.08287 A31 1.92834 0.00025 0.00000 0.00510 0.00508 1.93342 A32 1.97375 -0.00082 0.00000 -0.00380 -0.00380 1.96994 A33 1.86443 -0.00015 0.00000 -0.00626 -0.00629 1.85813 A34 1.93770 0.00075 0.00000 0.01068 0.01067 1.94837 A35 1.84391 -0.00064 0.00000 -0.00426 -0.00423 1.83968 A36 1.90958 0.00060 0.00000 -0.00232 -0.00237 1.90721 A37 1.97372 -0.00082 0.00000 -0.00377 -0.00378 1.96994 A38 1.92837 0.00025 0.00000 0.00509 0.00506 1.93343 A39 1.86437 -0.00015 0.00000 -0.00623 -0.00626 1.85812 A40 1.93771 0.00075 0.00000 0.01067 0.01066 1.94837 A41 1.90958 0.00060 0.00000 -0.00233 -0.00238 1.90720 A42 1.84396 -0.00064 0.00000 -0.00429 -0.00427 1.83969 A43 2.29454 -0.00381 0.00000 -0.01765 -0.01739 2.27715 A44 1.88973 -0.00172 0.00000 -0.00341 -0.00393 1.88580 A45 2.09873 0.00552 0.00000 0.02098 0.02123 2.11996 A46 2.29456 -0.00381 0.00000 -0.01766 -0.01740 2.27716 A47 1.88972 -0.00172 0.00000 -0.00340 -0.00392 1.88580 A48 2.09872 0.00552 0.00000 0.02098 0.02124 2.11996 A49 1.89847 0.00244 0.00000 0.00219 0.00139 1.89986 D1 -1.19027 0.00066 0.00000 0.00699 0.00703 -1.18323 D2 -2.95355 -0.00014 0.00000 -0.01527 -0.01510 -2.96865 D3 0.60394 0.00172 0.00000 0.01481 0.01483 0.61878 D4 1.74660 -0.00060 0.00000 -0.04021 -0.04021 1.70638 D5 -0.01669 -0.00140 0.00000 -0.06247 -0.06234 -0.07903 D6 -2.74238 0.00046 0.00000 -0.03239 -0.03241 -2.77479 D7 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 D8 2.93788 -0.00125 0.00000 -0.04691 -0.04692 2.89096 D9 -2.93780 0.00125 0.00000 0.04687 0.04687 -2.89093 D10 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00002 D11 -1.21184 -0.00053 0.00000 -0.01736 -0.01737 -1.22921 D12 1.02315 -0.00074 0.00000 -0.00696 -0.00689 1.01626 D13 2.96903 -0.00007 0.00000 -0.00793 -0.00807 2.96096 D14 0.90194 -0.00056 0.00000 -0.02106 -0.02099 0.88095 D15 3.13693 -0.00076 0.00000 -0.01066 -0.01050 3.12643 D16 -1.20037 -0.00009 0.00000 -0.01163 -0.01169 -1.21207 D17 2.96205 -0.00056 0.00000 -0.01588 -0.01593 2.94612 D18 -1.08614 -0.00077 0.00000 -0.00547 -0.00545 -1.09159 D19 0.85974 -0.00010 0.00000 -0.00645 -0.00664 0.85310 D20 -0.57343 -0.00128 0.00000 -0.01238 -0.01239 -0.58582 D21 -2.75751 -0.00184 0.00000 -0.02765 -0.02766 -2.78517 D22 1.52823 -0.00112 0.00000 -0.02173 -0.02172 1.50651 D23 1.16539 0.00019 0.00000 0.00508 0.00504 1.17043 D24 -1.01869 -0.00037 0.00000 -0.01019 -0.01023 -1.02892 D25 -3.01614 0.00034 0.00000 -0.00426 -0.00429 -3.02043 D26 2.96732 0.00053 0.00000 0.01891 0.01896 2.98628 D27 0.78324 -0.00003 0.00000 0.00364 0.00368 0.78693 D28 -1.21420 0.00068 0.00000 0.00956 0.00963 -1.20457 D29 1.19025 -0.00066 0.00000 -0.00701 -0.00705 1.18320 D30 -1.74673 0.00060 0.00000 0.04031 0.04031 -1.70642 D31 2.95348 0.00014 0.00000 0.01531 0.01513 2.96862 D32 0.01650 0.00140 0.00000 0.06262 0.06250 0.07900 D33 -0.60377 -0.00172 0.00000 -0.01495 -0.01496 -0.61873 D34 2.74244 -0.00046 0.00000 0.03237 0.03240 2.77483 D35 -1.02331 0.00073 0.00000 0.00701 0.00694 -1.01637 D36 1.21167 0.00053 0.00000 0.01743 0.01744 1.22911 D37 -2.96919 0.00007 0.00000 0.00800 0.00814 -2.96105 D38 -3.13712 0.00076 0.00000 0.01074 0.01059 -3.12653 D39 -0.90214 0.00056 0.00000 0.02116 0.02109 -0.88105 D40 1.20018 0.00009 0.00000 0.01173 0.01180 1.21198 D41 1.08601 0.00077 0.00000 0.00552 0.00549 1.09150 D42 -2.96220 0.00056 0.00000 0.01594 0.01599 -2.94621 D43 -0.85988 0.00010 0.00000 0.00651 0.00670 -0.85318 D44 2.75706 0.00184 0.00000 0.02789 0.02790 2.78496 D45 0.57299 0.00128 0.00000 0.01262 0.01263 0.58562 D46 -1.52872 0.00113 0.00000 0.02200 0.02199 -1.50673 D47 1.01840 0.00037 0.00000 0.01033 0.01037 1.02877 D48 -1.16567 -0.00019 0.00000 -0.00494 -0.00490 -1.17057 D49 3.01580 -0.00034 0.00000 0.00444 0.00446 3.02027 D50 -0.78345 0.00003 0.00000 -0.00358 -0.00362 -0.78707 D51 -2.96752 -0.00053 0.00000 -0.01885 -0.01890 -2.98641 D52 1.21396 -0.00068 0.00000 -0.00947 -0.00953 1.20442 D53 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D54 -1.79477 -0.00061 0.00000 -0.02122 -0.02126 -1.81603 D55 1.84951 0.00072 0.00000 -0.00228 -0.00224 1.84727 D56 1.79504 0.00061 0.00000 0.02108 0.02112 1.81617 D57 0.00019 0.00000 0.00000 -0.00011 -0.00011 0.00008 D58 -2.63872 0.00133 0.00000 0.01883 0.01891 -2.61981 D59 -1.84937 -0.00072 0.00000 0.00221 0.00218 -1.84719 D60 2.63896 -0.00133 0.00000 -0.01898 -0.01906 2.61990 D61 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D62 1.21042 0.00006 0.00000 0.03780 0.03781 1.24823 D63 -1.91012 0.00065 0.00000 0.04198 0.04194 -1.86818 D64 -0.45320 -0.00088 0.00000 0.02232 0.02237 -0.43083 D65 2.70944 -0.00030 0.00000 0.02649 0.02650 2.73594 D66 -3.12855 0.00031 0.00000 0.03439 0.03437 -3.09418 D67 0.03409 0.00089 0.00000 0.03857 0.03850 0.07259 D68 -1.21058 -0.00006 0.00000 -0.03773 -0.03773 -1.24831 D69 1.90998 -0.00065 0.00000 -0.04191 -0.04187 1.86810 D70 3.12846 -0.00031 0.00000 -0.03432 -0.03430 3.09416 D71 -0.03417 -0.00089 0.00000 -0.03851 -0.03844 -0.07261 D72 0.45298 0.00088 0.00000 -0.02218 -0.02223 0.43075 D73 -2.70965 0.00030 0.00000 -0.02637 -0.02638 -2.73602 D74 0.00027 0.00000 0.00000 -0.00014 -0.00014 0.00013 D75 2.17929 0.00029 0.00000 0.01214 0.01215 2.19145 D76 -2.07543 0.00030 0.00000 0.01171 0.01171 -2.06372 D77 -2.17873 -0.00029 0.00000 -0.01242 -0.01243 -2.19117 D78 0.00029 0.00000 0.00000 -0.00014 -0.00014 0.00015 D79 2.02875 0.00002 0.00000 -0.00057 -0.00059 2.02816 D80 2.07605 -0.00030 0.00000 -0.01204 -0.01204 2.06401 D81 -2.02811 -0.00002 0.00000 0.00023 0.00025 -2.02786 D82 0.00035 0.00000 0.00000 -0.00020 -0.00020 0.00016 D83 -0.05596 -0.00155 0.00000 -0.06335 -0.06337 -0.11934 D84 3.10389 -0.00092 0.00000 -0.05922 -0.05917 3.04471 D85 0.05599 0.00155 0.00000 0.06332 0.06335 0.11934 D86 -3.10385 0.00092 0.00000 0.05919 0.05914 -3.04471 Item Value Threshold Converged? Maximum Force 0.005519 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.080685 0.001800 NO RMS Displacement 0.019303 0.001200 NO Predicted change in Energy=-1.184464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353550 -0.701263 -0.619813 2 6 0 -1.402811 -1.367049 0.147432 3 6 0 -1.402564 1.367225 0.147785 4 6 0 -2.353428 0.701808 -0.619621 5 1 0 -2.918902 -1.239268 -1.377370 6 1 0 -2.918701 1.240118 -1.377021 7 6 0 0.367447 -0.698877 -1.133670 8 1 0 0.043962 -1.339693 -1.940738 9 6 0 0.367571 0.698987 -1.133571 10 1 0 0.044139 1.339980 -1.940520 11 1 0 -1.279071 2.442056 0.038538 12 1 0 -1.279517 -2.441875 0.037916 13 6 0 -0.975437 0.778597 1.475760 14 1 0 -0.006752 1.181704 1.785297 15 6 0 -0.975677 -0.778840 1.475591 16 1 0 -0.007161 -1.182312 1.785183 17 6 0 1.476392 -1.138646 -0.258953 18 6 0 1.476599 1.138445 -0.258814 19 8 0 1.875048 -2.243092 0.000286 20 8 0 1.875469 2.242783 0.000556 21 8 0 2.051555 -0.000191 0.317665 22 1 0 -1.694361 1.141129 2.222515 23 1 0 -1.694831 -1.141307 2.222156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391345 0.000000 3 C 2.402545 2.734274 0.000000 4 C 1.403071 2.402543 1.391343 0.000000 5 H 1.087642 2.154038 3.379228 2.159101 0.000000 6 H 2.159101 3.379230 2.154033 1.087642 2.479386 7 C 2.769093 2.285057 3.007299 3.103115 3.339386 8 H 2.810783 2.540542 3.712381 3.414755 3.017620 9 C 3.103086 3.007278 2.285125 2.769113 3.823241 10 H 3.414652 3.712305 2.540612 2.810759 3.968535 11 H 3.386500 3.812670 1.087403 2.148460 4.271532 12 H 2.148461 1.087403 3.812671 3.386500 2.477273 13 C 2.912148 2.559472 1.514080 2.509059 3.998647 14 H 3.851957 3.335824 2.159665 3.394234 4.933982 15 C 2.509038 1.514081 2.559473 2.912119 3.482456 16 H 3.394252 2.159674 3.335920 3.852007 4.299211 17 C 3.871689 2.916697 3.838387 4.264373 4.536473 18 C 4.264374 3.838429 2.916718 3.871685 5.121046 19 O 4.543435 3.396095 4.878411 5.190061 5.087981 20 O 5.190073 4.878480 3.396141 4.543434 6.083530 21 O 4.557995 3.718861 3.718821 4.557981 5.395730 22 H 3.450763 3.268322 2.107313 2.950443 4.486085 23 H 2.950311 2.107301 3.268206 3.450583 3.803226 6 7 8 9 10 6 H 0.000000 7 C 3.823308 0.000000 8 H 3.968699 1.080114 0.000000 9 C 3.339412 1.397864 2.216406 0.000000 10 H 3.017602 2.216410 2.679673 1.080114 0.000000 11 H 2.477266 3.735044 4.468733 2.669000 2.623381 12 H 4.271539 2.668922 2.623257 3.735009 4.468636 13 C 3.482475 3.285634 4.147141 2.935748 3.609107 14 H 4.299199 3.492417 4.499261 2.982101 3.729524 15 C 3.998616 2.935748 3.609089 3.285729 4.147197 16 H 4.934041 2.982238 3.729593 3.492683 4.499494 17 C 5.121077 1.479285 2.218259 2.317614 3.320030 18 C 4.536451 2.317616 3.320013 1.479280 2.218263 19 O 6.083564 2.437892 2.817193 3.494845 4.467366 20 O 5.087938 3.494848 4.467345 2.437890 2.817197 21 O 5.395718 2.330398 3.305311 2.330395 3.305325 22 H 3.803349 4.347488 5.148681 3.963631 4.515837 23 H 4.485880 3.963623 4.515800 4.347539 5.148658 11 12 13 14 15 11 H 0.000000 12 H 4.883931 0.000000 13 C 2.219211 3.539957 0.000000 14 H 2.501689 4.219431 1.093919 0.000000 15 C 3.539964 2.219214 1.557437 2.208725 0.000000 16 H 4.219545 2.501665 2.208724 2.364016 1.093919 17 C 4.527969 3.062935 3.563217 3.429679 3.025020 18 C 3.062930 4.528015 3.025016 2.525983 3.563398 19 O 5.648056 3.161046 4.408275 4.296122 3.528058 20 O 3.161055 5.648128 3.528134 2.802488 4.408510 21 O 4.139511 4.139580 3.333223 2.790600 3.333350 22 H 2.575778 4.216928 1.098146 1.743798 2.181899 23 H 4.216816 2.575823 2.181895 2.904624 1.098146 16 17 18 19 20 16 H 0.000000 17 C 2.526129 0.000000 18 C 3.430070 2.277091 0.000000 19 O 2.802468 1.202469 3.414774 0.000000 20 O 4.296564 3.414772 1.202469 4.485874 0.000000 21 O 2.790938 1.399779 1.399784 2.272111 2.272112 22 H 2.904527 4.626957 4.026412 5.397401 4.346772 23 H 1.743805 4.026483 4.627143 4.346801 5.397649 21 22 23 21 O 0.000000 22 H 4.354648 0.000000 23 H 4.354842 2.282436 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 2.329329 0.701402 -0.700940 2 6 0 1.408129 1.367096 0.101607 3 6 0 1.408024 -1.367178 0.101804 4 6 0 2.329281 -0.701669 -0.700829 5 1 0 2.865724 1.239479 -1.479219 6 1 0 2.865652 -1.239907 -1.479012 7 6 0 -0.409089 0.698913 -1.111955 8 1 0 -0.116260 1.339792 -1.930595 9 6 0 -0.409144 -0.698951 -1.111936 10 1 0 -0.116303 -1.339881 -1.930532 11 1 0 1.280554 -2.442008 -0.002779 12 1 0 1.280749 2.441923 -0.003122 13 6 0 1.031186 -0.778648 1.444959 14 1 0 0.074865 -1.181821 1.790734 15 6 0 1.031347 0.778789 1.444875 16 1 0 0.075159 1.182195 1.790748 17 6 0 -1.484325 1.138577 -0.196068 18 6 0 -1.484421 -1.138515 -0.196058 19 8 0 -1.872987 2.242987 0.078068 20 8 0 -1.873187 -2.242887 0.078084 21 8 0 -2.037311 0.000059 0.401734 22 1 0 1.777742 -1.141189 2.164086 23 1 0 1.778091 1.141247 2.163848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961502 0.8599421 0.6619052 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 814.6585089492 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= 7.69D-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 exo am1 ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000018 -0.004567 -0.000019 Ang= -0.52 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) = -612.679296871 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 -0.000591161 0.000168972 0.000095330 2 6 0.000498174 0.000072478 -0.000270983 3 6 0.000498753 -0.000073401 -0.000270519 4 6 -0.000591591 -0.000168717 0.000096059 5 1 -0.000032450 -0.000014860 -0.000022570 6 1 -0.000032279 0.000014961 -0.000022878 7 6 -0.000133178 -0.000580726 -0.000051159 8 1 0.000379127 0.000056743 -0.000105081 9 6 -0.000132666 0.000580937 -0.000050998 10 1 0.000379853 -0.000056871 -0.000104852 11 1 -0.000089410 0.000045730 0.000060434 12 1 -0.000089803 -0.000045759 0.000060953 13 6 0.000105329 0.000472254 0.000419304 14 1 -0.000282125 -0.000006382 -0.000013337 15 6 0.000104345 -0.000471526 0.000419667 16 1 -0.000281009 0.000006628 -0.000014716 17 6 0.000117103 -0.000560282 0.000141031 18 6 0.000116852 0.000560294 0.000140045 19 8 -0.000103328 0.000397623 -0.000267041 20 8 -0.000103529 -0.000397472 -0.000266669 21 8 0.000157178 -0.000000096 0.000168712 22 1 0.000052523 -0.000087851 -0.000070662 23 1 0.000053294 0.000087322 -0.000070070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591591 RMS 0.000261792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457635 RMS 0.000127653 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03038 0.00106 0.00214 0.00514 0.00999 Eigenvalues --- 0.01415 0.01464 0.01470 0.01701 0.01774 Eigenvalues --- 0.02069 0.02357 0.02891 0.03431 0.03474 Eigenvalues --- 0.03620 0.03894 0.03914 0.04116 0.04349 Eigenvalues --- 0.04685 0.04705 0.05173 0.05343 0.06884 Eigenvalues --- 0.07325 0.07616 0.07860 0.08387 0.09065 Eigenvalues --- 0.10574 0.10893 0.11823 0.11917 0.12751 Eigenvalues --- 0.12885 0.14977 0.17878 0.18302 0.22881 Eigenvalues --- 0.24107 0.26510 0.26799 0.27300 0.27727 Eigenvalues --- 0.28042 0.29029 0.29323 0.29414 0.31245 Eigenvalues --- 0.31854 0.32912 0.32969 0.33391 0.33424 Eigenvalues --- 0.34704 0.34902 0.35203 0.40136 0.41377 Eigenvalues --- 0.44503 0.80619 0.82176 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D33 1 0.55343 0.55341 -0.14840 0.14839 0.13958 D3 D45 D20 D6 D34 1 -0.13958 -0.13317 0.13314 -0.13113 0.13113 RFO step: Lambda0=8.597577861D-07 Lambda=-2.62499318D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00303533 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62926 0.00042 0.00000 -0.00004 -0.00004 2.62922 R2 2.65142 -0.00008 0.00000 0.00074 0.00074 2.65216 R3 2.05535 0.00004 0.00000 0.00013 0.00013 2.05548 R4 4.31813 0.00037 0.00000 0.00971 0.00971 4.32785 R5 2.05489 0.00003 0.00000 0.00014 0.00014 2.05503 R6 2.86120 0.00022 0.00000 0.00082 0.00082 2.86202 R7 2.62926 0.00042 0.00000 -0.00003 -0.00003 2.62923 R8 4.31826 0.00037 0.00000 0.00946 0.00946 4.32772 R9 2.05489 0.00003 0.00000 0.00014 0.00014 2.05503 R10 2.86120 0.00022 0.00000 0.00083 0.00083 2.86203 R11 2.05534 0.00004 0.00000 0.00014 0.00014 2.05548 R12 2.04112 -0.00007 0.00000 0.00000 0.00000 2.04112 R13 2.64158 0.00045 0.00000 -0.00001 0.00000 2.64157 R14 2.79544 0.00002 0.00000 0.00028 0.00028 2.79573 R15 2.04112 -0.00007 0.00000 0.00000 0.00000 2.04112 R16 2.79543 0.00002 0.00000 0.00031 0.00031 2.79575 R17 2.06721 -0.00025 0.00000 -0.00080 -0.00080 2.06640 R18 2.94313 0.00028 0.00000 0.00175 0.00175 2.94488 R19 2.07519 -0.00011 0.00000 -0.00040 -0.00040 2.07480 R20 2.06721 -0.00025 0.00000 -0.00080 -0.00080 2.06640 R21 2.07519 -0.00011 0.00000 -0.00040 -0.00040 2.07480 R22 2.27234 -0.00046 0.00000 -0.00064 -0.00064 2.27169 R23 2.64520 0.00026 0.00000 0.00087 0.00087 2.64607 R24 2.27234 -0.00046 0.00000 -0.00065 -0.00065 2.27169 R25 2.64521 0.00026 0.00000 0.00085 0.00085 2.64605 A1 2.06961 -0.00001 0.00000 -0.00002 -0.00002 2.06959 A2 2.09737 0.00002 0.00000 0.00008 0.00008 2.09745 A3 2.08839 -0.00002 0.00000 -0.00024 -0.00024 2.08815 A4 1.65118 0.00020 0.00000 0.00269 0.00269 1.65386 A5 2.08855 0.00000 0.00000 -0.00044 -0.00045 2.08810 A6 2.08357 -0.00006 0.00000 -0.00074 -0.00074 2.08283 A7 1.71603 -0.00001 0.00000 0.00077 0.00077 1.71680 A8 1.73113 0.00002 0.00000 -0.00032 -0.00032 1.73081 A9 2.02679 -0.00003 0.00000 -0.00019 -0.00019 2.02660 A10 1.65114 0.00020 0.00000 0.00274 0.00274 1.65389 A11 2.08855 0.00000 0.00000 -0.00045 -0.00045 2.08809 A12 2.08360 -0.00006 0.00000 -0.00079 -0.00080 2.08281 A13 1.71605 -0.00001 0.00000 0.00077 0.00077 1.71682 A14 1.73108 0.00002 0.00000 -0.00024 -0.00024 1.73084 A15 2.02679 -0.00003 0.00000 -0.00019 -0.00020 2.02659 A16 2.06962 -0.00001 0.00000 -0.00003 -0.00003 2.06958 A17 2.08839 -0.00002 0.00000 -0.00024 -0.00024 2.08816 A18 2.09736 0.00002 0.00000 0.00009 0.00009 2.09745 A19 1.58421 0.00014 0.00000 0.00349 0.00349 1.58770 A20 1.86757 -0.00005 0.00000 -0.00064 -0.00064 1.86693 A21 1.73384 0.00007 0.00000 -0.00079 -0.00079 1.73305 A22 2.20603 -0.00003 0.00000 0.00008 0.00008 2.20611 A23 2.08285 -0.00005 0.00000 -0.00145 -0.00145 2.08140 A24 1.87253 0.00000 0.00000 0.00005 0.00005 1.87258 A25 1.86753 -0.00005 0.00000 -0.00057 -0.00057 1.86696 A26 1.58422 0.00014 0.00000 0.00352 0.00352 1.58774 A27 1.73381 0.00007 0.00000 -0.00075 -0.00075 1.73306 A28 2.20604 -0.00003 0.00000 0.00006 0.00006 2.20610 A29 1.87254 0.00000 0.00000 0.00003 0.00003 1.87256 A30 2.08287 -0.00005 0.00000 -0.00148 -0.00148 2.08139 A31 1.93342 0.00000 0.00000 0.00067 0.00067 1.93409 A32 1.96994 -0.00004 0.00000 -0.00034 -0.00034 1.96960 A33 1.85813 0.00002 0.00000 -0.00047 -0.00047 1.85767 A34 1.94837 0.00004 0.00000 0.00087 0.00087 1.94924 A35 1.83968 -0.00002 0.00000 0.00018 0.00018 1.83986 A36 1.90721 -0.00001 0.00000 -0.00099 -0.00099 1.90622 A37 1.96994 -0.00004 0.00000 -0.00034 -0.00034 1.96960 A38 1.93343 0.00000 0.00000 0.00066 0.00066 1.93409 A39 1.85812 0.00002 0.00000 -0.00044 -0.00044 1.85768 A40 1.94837 0.00004 0.00000 0.00088 0.00088 1.94924 A41 1.90720 -0.00001 0.00000 -0.00099 -0.00099 1.90622 A42 1.83969 -0.00002 0.00000 0.00016 0.00016 1.83985 A43 2.27715 -0.00009 0.00000 -0.00048 -0.00048 2.27666 A44 1.88580 0.00000 0.00000 0.00006 0.00005 1.88586 A45 2.11996 0.00009 0.00000 0.00051 0.00051 2.12048 A46 2.27716 -0.00009 0.00000 -0.00050 -0.00050 2.27665 A47 1.88580 0.00000 0.00000 0.00006 0.00006 1.88586 A48 2.11996 0.00009 0.00000 0.00053 0.00052 2.12048 A49 1.89986 0.00001 0.00000 -0.00067 -0.00067 1.89919 D1 -1.18323 0.00007 0.00000 0.00098 0.00098 -1.18225 D2 -2.96865 -0.00004 0.00000 -0.00144 -0.00144 -2.97009 D3 0.61878 0.00020 0.00000 0.00205 0.00205 0.62083 D4 1.70638 0.00002 0.00000 0.00013 0.00013 1.70652 D5 -0.07903 -0.00009 0.00000 -0.00229 -0.00229 -0.08132 D6 -2.77479 0.00015 0.00000 0.00121 0.00121 -2.77359 D7 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D8 2.89096 -0.00005 0.00000 -0.00081 -0.00081 2.89015 D9 -2.89093 0.00005 0.00000 0.00079 0.00079 -2.89013 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.22921 -0.00007 0.00000 -0.00218 -0.00218 -1.23139 D12 1.01626 -0.00006 0.00000 -0.00085 -0.00085 1.01541 D13 2.96096 -0.00005 0.00000 -0.00130 -0.00130 2.95965 D14 0.88095 -0.00002 0.00000 -0.00190 -0.00190 0.87905 D15 3.12643 -0.00001 0.00000 -0.00058 -0.00058 3.12585 D16 -1.21207 -0.00001 0.00000 -0.00103 -0.00103 -1.21309 D17 2.94612 -0.00005 0.00000 -0.00198 -0.00198 2.94414 D18 -1.09159 -0.00005 0.00000 -0.00066 -0.00066 -1.09225 D19 0.85310 -0.00004 0.00000 -0.00111 -0.00111 0.85200 D20 -0.58582 -0.00018 0.00000 -0.00173 -0.00173 -0.58755 D21 -2.78517 -0.00021 0.00000 -0.00316 -0.00316 -2.78833 D22 1.50651 -0.00019 0.00000 -0.00343 -0.00343 1.50308 D23 1.17043 0.00006 0.00000 0.00104 0.00104 1.17147 D24 -1.02892 0.00003 0.00000 -0.00039 -0.00039 -1.02931 D25 -3.02043 0.00004 0.00000 -0.00066 -0.00066 -3.02108 D26 2.98628 0.00004 0.00000 0.00170 0.00170 2.98799 D27 0.78693 0.00001 0.00000 0.00027 0.00027 0.78720 D28 -1.20457 0.00003 0.00000 0.00000 0.00000 -1.20457 D29 1.18320 -0.00007 0.00000 -0.00094 -0.00094 1.18226 D30 -1.70642 -0.00002 0.00000 -0.00008 -0.00008 -1.70650 D31 2.96862 0.00004 0.00000 0.00151 0.00151 2.97013 D32 0.07900 0.00009 0.00000 0.00237 0.00237 0.08137 D33 -0.61873 -0.00020 0.00000 -0.00213 -0.00213 -0.62087 D34 2.77483 -0.00015 0.00000 -0.00127 -0.00127 2.77356 D35 -1.01637 0.00006 0.00000 0.00097 0.00097 -1.01540 D36 1.22911 0.00007 0.00000 0.00230 0.00230 1.23141 D37 -2.96105 0.00005 0.00000 0.00140 0.00140 -2.95964 D38 -3.12653 0.00001 0.00000 0.00069 0.00069 -3.12585 D39 -0.88105 0.00002 0.00000 0.00202 0.00202 -0.87903 D40 1.21198 0.00001 0.00000 0.00112 0.00112 1.21310 D41 1.09150 0.00005 0.00000 0.00075 0.00075 1.09225 D42 -2.94621 0.00005 0.00000 0.00208 0.00208 -2.94413 D43 -0.85318 0.00004 0.00000 0.00119 0.00119 -0.85199 D44 2.78496 0.00021 0.00000 0.00343 0.00343 2.78840 D45 0.58562 0.00018 0.00000 0.00200 0.00200 0.58762 D46 -1.50673 0.00019 0.00000 0.00372 0.00372 -1.50301 D47 1.02877 -0.00003 0.00000 0.00056 0.00056 1.02933 D48 -1.17057 -0.00006 0.00000 -0.00088 -0.00088 -1.17145 D49 3.02027 -0.00004 0.00000 0.00084 0.00084 3.02111 D50 -0.78707 -0.00001 0.00000 -0.00014 -0.00014 -0.78721 D51 -2.98641 -0.00004 0.00000 -0.00158 -0.00158 -2.98799 D52 1.20442 -0.00003 0.00000 0.00015 0.00015 1.20457 D53 0.00006 0.00000 0.00000 -0.00007 -0.00007 0.00000 D54 -1.81603 -0.00013 0.00000 -0.00433 -0.00433 -1.82036 D55 1.84727 0.00006 0.00000 -0.00113 -0.00113 1.84613 D56 1.81617 0.00013 0.00000 0.00411 0.00411 1.82028 D57 0.00008 0.00000 0.00000 -0.00015 -0.00015 -0.00008 D58 -2.61981 0.00019 0.00000 0.00304 0.00304 -2.61677 D59 -1.84719 -0.00006 0.00000 0.00106 0.00106 -1.84613 D60 2.61990 -0.00019 0.00000 -0.00320 -0.00320 2.61670 D61 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D62 1.24823 0.00013 0.00000 0.00728 0.00727 1.25551 D63 -1.86818 0.00004 0.00000 0.00313 0.00313 -1.86505 D64 -0.43083 -0.00006 0.00000 0.00399 0.00399 -0.42684 D65 2.73594 -0.00015 0.00000 -0.00016 -0.00016 2.73579 D66 -3.09418 0.00011 0.00000 0.00628 0.00628 -3.08791 D67 0.07259 0.00001 0.00000 0.00213 0.00213 0.07472 D68 -1.24831 -0.00013 0.00000 -0.00719 -0.00719 -1.25549 D69 1.86810 -0.00004 0.00000 -0.00304 -0.00304 1.86506 D70 3.09416 -0.00011 0.00000 -0.00627 -0.00627 3.08789 D71 -0.07261 -0.00001 0.00000 -0.00213 -0.00213 -0.07474 D72 0.43075 0.00006 0.00000 -0.00384 -0.00384 0.42690 D73 -2.73602 0.00015 0.00000 0.00030 0.00030 -2.73573 D74 0.00013 0.00000 0.00000 -0.00017 -0.00017 -0.00004 D75 2.19145 0.00001 0.00000 0.00115 0.00115 2.19259 D76 -2.06372 0.00000 0.00000 0.00125 0.00125 -2.06247 D77 -2.19117 -0.00001 0.00000 -0.00151 -0.00151 -2.19267 D78 0.00015 0.00000 0.00000 -0.00019 -0.00019 -0.00004 D79 2.02816 -0.00001 0.00000 -0.00008 -0.00008 2.02808 D80 2.06401 0.00000 0.00000 -0.00163 -0.00163 2.06238 D81 -2.02786 0.00001 0.00000 -0.00031 -0.00031 -2.02817 D82 0.00016 0.00000 0.00000 -0.00021 -0.00021 -0.00005 D83 -0.11934 -0.00002 0.00000 -0.00346 -0.00346 -0.12279 D84 3.04471 -0.00010 0.00000 -0.00714 -0.00714 3.03758 D85 0.11934 0.00002 0.00000 0.00346 0.00345 0.12280 D86 -3.04471 0.00010 0.00000 0.00713 0.00713 -3.03757 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.014096 0.001800 NO RMS Displacement 0.003035 0.001200 NO Predicted change in Energy=-1.270556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356874 -0.701467 -0.617453 2 6 0 -1.404348 -1.367202 0.147583 3 6 0 -1.404051 1.367377 0.147848 4 6 0 -2.356730 0.701996 -0.617311 5 1 0 -2.923522 -1.239300 -1.374265 6 1 0 -2.923271 1.240098 -1.374013 7 6 0 0.370951 -0.698865 -1.135633 8 1 0 0.051309 -1.339713 -1.944203 9 6 0 0.371072 0.698996 -1.135469 10 1 0 0.051598 1.340078 -1.943923 11 1 0 -1.282088 2.442493 0.038972 12 1 0 -1.282581 -2.442315 0.038467 13 6 0 -0.976514 0.779090 1.476343 14 1 0 -0.008936 1.182991 1.786805 15 6 0 -0.976653 -0.779271 1.476181 16 1 0 -0.009136 -1.183413 1.786520 17 6 0 1.478519 -1.138782 -0.258994 18 6 0 1.478735 1.138501 -0.258729 19 8 0 1.879808 -2.242897 -0.004031 20 8 0 1.880229 2.242486 -0.003521 21 8 0 2.051178 -0.000258 0.321087 22 1 0 -1.696555 1.140486 2.222265 23 1 0 -1.696723 -1.140691 2.222063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391326 0.000000 3 C 2.402846 2.734579 0.000000 4 C 1.403463 2.402847 1.391329 0.000000 5 H 1.087713 2.154128 3.379406 2.159366 0.000000 6 H 2.159367 3.379407 2.154133 1.087713 2.479398 7 C 2.776607 2.290197 3.011198 3.109873 3.347023 8 H 2.822582 2.548580 3.717942 3.424598 3.030599 9 C 3.109875 3.011231 2.290131 2.776580 3.829930 10 H 3.424641 3.718002 2.548562 2.822604 3.978573 11 H 3.386819 3.813203 1.087476 2.148230 4.271668 12 H 2.148229 1.087476 3.813198 3.386818 2.477044 13 C 2.912288 2.560316 1.514519 2.508850 3.998838 14 H 3.852849 3.337320 2.160214 3.394594 4.935045 15 C 2.508857 1.514516 2.560320 2.912297 3.482380 16 H 3.394588 2.160211 3.337299 3.852839 4.299690 17 C 3.876851 2.920343 3.841297 4.269190 4.542235 18 C 4.269199 3.841329 2.920299 3.876843 5.126230 19 O 4.549919 3.402280 4.882712 5.195841 5.094775 20 O 5.195846 4.882737 3.402239 4.549909 6.089154 21 O 4.561082 3.720121 3.720087 4.561074 5.399730 22 H 3.448595 3.267750 2.107189 2.948101 4.483733 23 H 2.948146 2.107192 3.267787 3.448645 3.801097 6 7 8 9 10 6 H 0.000000 7 C 3.829921 0.000000 8 H 3.978526 1.080112 0.000000 9 C 3.346997 1.397861 2.216447 0.000000 10 H 3.030617 2.216440 2.679791 1.080114 0.000000 11 H 2.477047 3.739032 4.473926 2.674328 2.631712 12 H 4.271666 2.674378 2.631725 3.739055 4.473969 13 C 3.482373 3.289747 4.152817 2.940062 3.615237 14 H 4.299695 3.496619 4.504231 2.986360 3.734525 15 C 3.998847 2.940081 3.615222 3.289734 4.152836 16 H 4.935033 2.986341 3.734486 3.496576 4.504209 17 C 5.126216 1.479436 2.217483 2.317773 3.319613 18 C 4.542228 2.317771 3.319626 1.479445 2.217483 19 O 6.089144 2.437460 2.814857 3.494449 4.465786 20 O 5.094766 3.494445 4.465798 2.437463 2.814852 21 O 5.399721 2.330933 3.305323 2.330937 3.305312 22 H 3.801049 4.351238 5.154210 3.967918 4.522499 23 H 4.483786 3.967948 4.522500 4.351235 5.154249 11 12 13 14 15 11 H 0.000000 12 H 4.884808 0.000000 13 C 2.219531 3.540992 0.000000 14 H 2.502436 4.221576 1.093494 0.000000 15 C 3.540992 2.219534 1.558362 2.209850 0.000000 16 H 4.221555 2.502436 2.209853 2.366404 1.093494 17 C 4.531585 3.067793 3.566064 3.433430 3.027862 18 C 3.067762 4.531605 3.027854 2.529695 3.566047 19 O 5.652638 3.168955 4.413898 4.302460 3.534487 20 O 3.168921 5.652653 3.534474 2.810114 4.413877 21 O 4.142134 4.142157 3.333004 2.791501 3.332996 22 H 2.575612 4.216256 1.097937 1.743413 2.181827 23 H 4.216280 2.575623 2.181825 2.904749 1.097937 16 17 18 19 20 16 H 0.000000 17 C 2.529672 0.000000 18 C 3.433379 2.277283 0.000000 19 O 2.810105 1.202128 3.414614 0.000000 20 O 4.302410 3.414617 1.202127 4.485383 0.000000 21 O 2.791459 1.400239 1.400232 2.272554 2.272552 22 H 2.904782 4.629557 4.029615 5.403151 4.354528 23 H 1.743407 4.029616 4.629533 4.354529 5.403119 21 22 23 21 O 0.000000 22 H 4.354454 0.000000 23 H 4.354429 2.281177 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 2.332433 0.701729 -0.701589 2 6 0 1.410416 1.367290 0.100098 3 6 0 1.410373 -1.367289 0.100061 4 6 0 2.332419 -0.701734 -0.701603 5 1 0 2.869079 1.239699 -1.479869 6 1 0 2.869058 -1.239699 -1.479891 7 6 0 -0.413529 0.698930 -1.112965 8 1 0 -0.125730 1.339898 -1.933315 9 6 0 -0.413520 -0.698931 -1.112956 10 1 0 -0.125770 -1.339893 -1.933330 11 1 0 1.284351 -2.442404 -0.004098 12 1 0 1.284390 2.442405 -0.004062 13 6 0 1.034933 -0.779189 1.444291 14 1 0 0.080239 -1.183214 1.792215 15 6 0 1.034927 0.779172 1.444301 16 1 0 0.080217 1.183189 1.792193 17 6 0 -1.486096 1.138646 -0.193737 18 6 0 -1.486100 -1.138637 -0.193724 19 8 0 -1.877232 2.242696 0.076813 20 8 0 -1.877235 -2.242687 0.076826 21 8 0 -2.035589 0.000005 0.408112 22 1 0 1.783556 -1.140600 2.161515 23 1 0 1.783513 1.140576 2.161568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958427 0.8577775 0.6606964 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 814.1956424097 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= 7.72D-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 exo am1 ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000538 -0.000018 Ang= -0.06 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) = -612.679310677 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 -0.000066801 0.000033818 -0.000029093 2 6 0.000023310 -0.000014008 0.000016567 3 6 0.000021188 0.000013981 0.000017412 4 6 -0.000065400 -0.000033729 -0.000029611 5 1 -0.000007050 0.000000276 0.000014915 6 1 -0.000006954 -0.000000287 0.000014755 7 6 0.000000933 -0.000051339 0.000023520 8 1 0.000053362 0.000021254 -0.000026422 9 6 0.000003340 0.000051420 0.000023329 10 1 0.000052069 -0.000021110 -0.000025163 11 1 0.000007818 -0.000008849 0.000006911 12 1 0.000007151 0.000008716 0.000007534 13 6 -0.000037938 0.000012336 0.000008574 14 1 0.000016263 0.000006660 0.000004166 15 6 -0.000039000 -0.000012164 0.000009468 16 1 0.000016568 -0.000006606 0.000004016 17 6 0.000028680 0.000060831 -0.000057390 18 6 0.000027411 -0.000060684 -0.000058896 19 8 -0.000016575 -0.000003483 0.000035090 20 8 -0.000016351 0.000003648 0.000035361 21 8 -0.000003064 -0.000000457 -0.000000654 22 1 0.000000780 -0.000007265 0.000002905 23 1 0.000000260 0.000007041 0.000002707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066801 RMS 0.000027655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068514 RMS 0.000015354 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03072 0.00106 0.00214 0.00514 0.01161 Eigenvalues --- 0.01415 0.01464 0.01493 0.01749 0.01774 Eigenvalues --- 0.02052 0.02357 0.02825 0.03389 0.03474 Eigenvalues --- 0.03620 0.03914 0.03914 0.04115 0.04346 Eigenvalues --- 0.04611 0.04705 0.05173 0.05331 0.06647 Eigenvalues --- 0.07324 0.07616 0.07845 0.08386 0.09052 Eigenvalues --- 0.10573 0.10892 0.11822 0.11916 0.12745 Eigenvalues --- 0.12885 0.14977 0.17877 0.18299 0.22873 Eigenvalues --- 0.24105 0.26502 0.26799 0.27309 0.27727 Eigenvalues --- 0.28054 0.29029 0.29336 0.29414 0.31239 Eigenvalues --- 0.31852 0.32910 0.32969 0.33389 0.33424 Eigenvalues --- 0.34712 0.34902 0.35213 0.40135 0.41317 Eigenvalues --- 0.44505 0.80619 0.82194 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D33 1 0.55751 0.55744 0.14614 -0.14612 0.13830 D3 D45 D20 D34 D6 1 -0.13827 -0.13188 0.13188 0.12977 -0.12977 RFO step: Lambda0=7.952184784D-09 Lambda=-5.13083976D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038571 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62922 0.00007 0.00000 0.00013 0.00013 2.62935 R2 2.65216 -0.00002 0.00000 -0.00001 -0.00001 2.65215 R3 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R4 4.32785 0.00007 0.00000 0.00068 0.00068 4.32853 R5 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R6 2.86202 0.00000 0.00000 0.00002 0.00002 2.86204 R7 2.62923 0.00007 0.00000 0.00012 0.00012 2.62935 R8 4.32772 0.00007 0.00000 0.00087 0.00087 4.32859 R9 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R10 2.86203 0.00000 0.00000 0.00001 0.00001 2.86204 R11 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R12 2.04112 -0.00001 0.00000 0.00002 0.00002 2.04113 R13 2.64157 0.00001 0.00000 0.00005 0.00005 2.64162 R14 2.79573 -0.00002 0.00000 -0.00002 -0.00002 2.79571 R15 2.04112 -0.00001 0.00000 0.00001 0.00001 2.04113 R16 2.79575 -0.00002 0.00000 -0.00005 -0.00005 2.79570 R17 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R18 2.94488 -0.00001 0.00000 0.00006 0.00006 2.94493 R19 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07478 R20 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R21 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 R22 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R23 2.64607 -0.00002 0.00000 -0.00013 -0.00013 2.64593 R24 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R25 2.64605 -0.00002 0.00000 -0.00011 -0.00011 2.64594 A1 2.06959 -0.00001 0.00000 -0.00004 -0.00004 2.06955 A2 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A3 2.08815 0.00000 0.00000 0.00007 0.00007 2.08822 A4 1.65386 0.00003 0.00000 0.00041 0.00041 1.65427 A5 2.08810 0.00000 0.00000 0.00004 0.00004 2.08814 A6 2.08283 0.00000 0.00000 -0.00011 -0.00011 2.08271 A7 1.71680 0.00000 0.00000 -0.00004 -0.00004 1.71676 A8 1.73081 -0.00001 0.00000 -0.00005 -0.00005 1.73076 A9 2.02660 -0.00001 0.00000 -0.00007 -0.00007 2.02653 A10 1.65389 0.00003 0.00000 0.00037 0.00037 1.65426 A11 2.08809 0.00000 0.00000 0.00005 0.00005 2.08814 A12 2.08281 0.00000 0.00000 -0.00009 -0.00009 2.08271 A13 1.71682 -0.00001 0.00000 -0.00006 -0.00006 1.71676 A14 1.73084 -0.00001 0.00000 -0.00009 -0.00009 1.73076 A15 2.02659 -0.00001 0.00000 -0.00005 -0.00005 2.02654 A16 2.06958 -0.00001 0.00000 -0.00003 -0.00003 2.06955 A17 2.08816 0.00000 0.00000 0.00007 0.00007 2.08822 A18 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A19 1.58770 0.00002 0.00000 0.00079 0.00079 1.58849 A20 1.86693 0.00000 0.00000 -0.00005 -0.00005 1.86688 A21 1.73305 0.00000 0.00000 -0.00001 -0.00001 1.73304 A22 2.20611 0.00000 0.00000 -0.00022 -0.00022 2.20589 A23 2.08140 0.00000 0.00000 -0.00013 -0.00013 2.08127 A24 1.87258 -0.00001 0.00000 -0.00006 -0.00006 1.87251 A25 1.86696 0.00000 0.00000 -0.00008 -0.00008 1.86687 A26 1.58774 0.00002 0.00000 0.00071 0.00071 1.58845 A27 1.73306 0.00000 0.00000 -0.00001 -0.00001 1.73304 A28 2.20610 0.00000 0.00000 -0.00019 -0.00019 2.20590 A29 1.87256 -0.00001 0.00000 -0.00005 -0.00005 1.87252 A30 2.08139 0.00000 0.00000 -0.00011 -0.00011 2.08127 A31 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A32 1.96960 0.00000 0.00000 -0.00002 -0.00002 1.96957 A33 1.85767 0.00001 0.00000 0.00004 0.00004 1.85770 A34 1.94924 0.00000 0.00000 0.00003 0.00003 1.94927 A35 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A36 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A37 1.96960 0.00000 0.00000 -0.00002 -0.00002 1.96958 A38 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A39 1.85768 0.00001 0.00000 0.00004 0.00004 1.85771 A40 1.94924 0.00000 0.00000 0.00002 0.00002 1.94927 A41 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A42 1.83985 0.00000 0.00000 0.00002 0.00002 1.83987 A43 2.27666 0.00000 0.00000 -0.00006 -0.00006 2.27661 A44 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A45 2.12048 -0.00001 0.00000 -0.00003 -0.00003 2.12044 A46 2.27665 0.00000 0.00000 -0.00004 -0.00004 2.27661 A47 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A48 2.12048 -0.00001 0.00000 -0.00005 -0.00005 2.12044 A49 1.89919 -0.00001 0.00000 -0.00005 -0.00005 1.89914 D1 -1.18225 0.00001 0.00000 0.00015 0.00015 -1.18210 D2 -2.97009 0.00000 0.00000 -0.00006 -0.00006 -2.97015 D3 0.62083 0.00002 0.00000 0.00031 0.00031 0.62114 D4 1.70652 0.00001 0.00000 0.00044 0.00044 1.70696 D5 -0.08132 0.00000 0.00000 0.00023 0.00023 -0.08108 D6 -2.77359 0.00002 0.00000 0.00060 0.00060 -2.77299 D7 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D8 2.89015 0.00000 0.00000 0.00027 0.00027 2.89043 D9 -2.89013 0.00000 0.00000 -0.00032 -0.00032 -2.89045 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -1.23139 0.00000 0.00000 -0.00016 -0.00016 -1.23154 D12 1.01541 0.00000 0.00000 -0.00008 -0.00008 1.01533 D13 2.95965 -0.00001 0.00000 -0.00017 -0.00017 2.95948 D14 0.87905 0.00001 0.00000 -0.00003 -0.00003 0.87901 D15 3.12585 0.00001 0.00000 0.00004 0.00004 3.12589 D16 -1.21309 0.00000 0.00000 -0.00005 -0.00005 -1.21315 D17 2.94414 -0.00001 0.00000 -0.00013 -0.00013 2.94401 D18 -1.09225 0.00000 0.00000 -0.00006 -0.00006 -1.09230 D19 0.85200 -0.00001 0.00000 -0.00015 -0.00015 0.85185 D20 -0.58755 -0.00002 0.00000 -0.00028 -0.00028 -0.58783 D21 -2.78833 -0.00002 0.00000 -0.00030 -0.00030 -2.78863 D22 1.50308 -0.00002 0.00000 -0.00035 -0.00034 1.50273 D23 1.17147 0.00001 0.00000 0.00014 0.00014 1.17161 D24 -1.02931 0.00002 0.00000 0.00012 0.00012 -1.02919 D25 -3.02108 0.00001 0.00000 0.00007 0.00007 -3.02101 D26 2.98799 0.00000 0.00000 0.00004 0.00004 2.98803 D27 0.78720 0.00000 0.00000 0.00002 0.00002 0.78723 D28 -1.20457 0.00000 0.00000 -0.00002 -0.00002 -1.20459 D29 1.18226 -0.00001 0.00000 -0.00016 -0.00016 1.18210 D30 -1.70650 -0.00001 0.00000 -0.00047 -0.00047 -1.70697 D31 2.97013 0.00000 0.00000 0.00001 0.00001 2.97014 D32 0.08137 0.00000 0.00000 -0.00031 -0.00031 0.08106 D33 -0.62087 -0.00002 0.00000 -0.00026 -0.00026 -0.62113 D34 2.77356 -0.00002 0.00000 -0.00057 -0.00057 2.77298 D35 -1.01540 0.00000 0.00000 0.00012 0.00012 -1.01528 D36 1.23141 0.00000 0.00000 0.00018 0.00018 1.23159 D37 -2.95964 0.00001 0.00000 0.00020 0.00020 -2.95944 D38 -3.12585 -0.00001 0.00000 0.00000 0.00000 -3.12584 D39 -0.87903 -0.00001 0.00000 0.00006 0.00006 -0.87897 D40 1.21310 0.00000 0.00000 0.00009 0.00009 1.21319 D41 1.09225 0.00000 0.00000 0.00010 0.00010 1.09234 D42 -2.94413 0.00001 0.00000 0.00015 0.00015 -2.94397 D43 -0.85199 0.00001 0.00000 0.00018 0.00018 -0.85181 D44 2.78840 0.00002 0.00000 0.00029 0.00029 2.78868 D45 0.58762 0.00002 0.00000 0.00026 0.00026 0.58788 D46 -1.50301 0.00002 0.00000 0.00033 0.00033 -1.50268 D47 1.02933 -0.00002 0.00000 -0.00008 -0.00008 1.02925 D48 -1.17145 -0.00001 0.00000 -0.00010 -0.00010 -1.17155 D49 3.02111 -0.00001 0.00000 -0.00004 -0.00004 3.02107 D50 -0.78721 0.00000 0.00000 0.00005 0.00005 -0.78716 D51 -2.98799 0.00000 0.00000 0.00002 0.00002 -2.98796 D52 1.20457 0.00000 0.00000 0.00009 0.00009 1.20466 D53 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D54 -1.82036 -0.00002 0.00000 -0.00081 -0.00081 -1.82117 D55 1.84613 0.00000 0.00000 -0.00009 -0.00009 1.84604 D56 1.82028 0.00002 0.00000 0.00088 0.00088 1.82116 D57 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00002 D58 -2.61677 0.00002 0.00000 0.00081 0.00081 -2.61596 D59 -1.84613 0.00000 0.00000 0.00004 0.00004 -1.84609 D60 2.61670 -0.00002 0.00000 -0.00075 -0.00075 2.61595 D61 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D62 1.25551 -0.00001 0.00000 -0.00042 -0.00042 1.25509 D63 -1.86505 0.00001 0.00000 0.00008 0.00008 -1.86497 D64 -0.42684 -0.00003 0.00000 -0.00130 -0.00130 -0.42815 D65 2.73579 -0.00002 0.00000 -0.00081 -0.00081 2.73498 D66 -3.08791 -0.00001 0.00000 -0.00050 -0.00050 -3.08841 D67 0.07472 0.00000 0.00000 0.00000 0.00000 0.07472 D68 -1.25549 0.00001 0.00000 0.00044 0.00044 -1.25506 D69 1.86506 -0.00001 0.00000 -0.00005 -0.00005 1.86501 D70 3.08789 0.00001 0.00000 0.00055 0.00055 3.08844 D71 -0.07474 0.00000 0.00000 0.00006 0.00006 -0.07468 D72 0.42690 0.00003 0.00000 0.00124 0.00124 0.42814 D73 -2.73573 0.00002 0.00000 0.00075 0.00075 -2.73498 D74 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D75 2.19259 0.00000 0.00000 0.00002 0.00002 2.19261 D76 -2.06247 -0.00001 0.00000 0.00002 0.00002 -2.06246 D77 -2.19267 0.00000 0.00000 -0.00001 -0.00001 -2.19268 D78 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D79 2.02808 0.00000 0.00000 0.00000 0.00000 2.02808 D80 2.06238 0.00001 0.00000 0.00000 0.00000 2.06238 D81 -2.02817 0.00000 0.00000 0.00001 0.00001 -2.02816 D82 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D83 -0.12279 -0.00001 0.00000 0.00004 0.00004 -0.12275 D84 3.03758 0.00001 0.00000 0.00048 0.00048 3.03806 D85 0.12280 0.00001 0.00000 -0.00006 -0.00006 0.12274 D86 -3.03757 -0.00001 0.00000 -0.00050 -0.00050 -3.03807 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001996 0.001800 NO RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-2.525660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357295 -0.701464 -0.617263 2 6 0 -1.404425 -1.367174 0.147489 3 6 0 -1.404192 1.367377 0.147776 4 6 0 -2.357166 0.701993 -0.617125 5 1 0 -2.924389 -1.239363 -1.373673 6 1 0 -2.924157 1.240146 -1.373431 7 6 0 0.371287 -0.698888 -1.135824 8 1 0 0.052366 -1.339547 -1.944840 9 6 0 0.371440 0.699000 -1.135665 10 1 0 0.052646 1.339920 -1.944522 11 1 0 -1.282221 2.442478 0.038922 12 1 0 -1.282663 -2.442277 0.038425 13 6 0 -0.976574 0.779123 1.476268 14 1 0 -0.008974 1.183085 1.786707 15 6 0 -0.976683 -0.779268 1.476097 16 1 0 -0.009127 -1.183430 1.786413 17 6 0 1.478743 -1.138732 -0.259027 18 6 0 1.478967 1.138408 -0.258748 19 8 0 1.879696 -2.242892 -0.003649 20 8 0 1.880137 2.242424 -0.003086 21 8 0 2.051344 -0.000293 0.321106 22 1 0 -1.696605 1.140433 2.222230 23 1 0 -1.696732 -1.140642 2.222009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391394 0.000000 3 C 2.402871 2.734551 0.000000 4 C 1.403457 2.402874 1.391390 0.000000 5 H 1.087698 2.154195 3.379482 2.159391 0.000000 6 H 2.159391 3.379482 2.154194 1.087698 2.479509 7 C 2.777421 2.290557 3.011545 3.110622 3.348158 8 H 2.824194 2.549675 3.718607 3.425866 3.032711 9 C 3.110631 3.011520 2.290593 2.777441 3.830977 10 H 3.425883 3.718592 2.549675 2.824204 3.980114 11 H 3.386846 3.813157 1.087459 2.148299 4.271778 12 H 2.148300 1.087459 3.813161 3.386848 2.477153 13 C 2.912284 2.560333 1.514527 2.508839 3.998804 14 H 3.852948 3.337386 2.160253 3.394681 4.935170 15 C 2.508845 1.514529 2.560330 2.912292 3.482303 16 H 3.394679 2.160253 3.337358 3.852934 4.299771 17 C 3.877463 2.920633 3.841535 4.269742 4.543141 18 C 4.269726 3.841474 2.920667 3.877474 5.127026 19 O 4.550232 3.402231 4.882714 5.196123 5.095416 20 O 5.196106 4.882645 3.402247 4.550242 6.089730 21 O 4.561609 3.720329 3.720389 4.561627 5.400508 22 H 3.448451 3.267723 2.107218 2.947966 4.483458 23 H 2.947997 2.107224 3.267749 3.448500 3.800765 6 7 8 9 10 6 H 0.000000 7 C 3.830961 0.000000 8 H 3.980077 1.080121 0.000000 9 C 3.348183 1.397887 2.216359 0.000000 10 H 3.032731 2.216362 2.679467 1.080120 0.000000 11 H 2.477155 3.739290 4.474388 2.674689 2.632785 12 H 4.271777 2.674662 2.632803 3.739272 4.474387 13 C 3.482299 3.290026 4.153488 2.940366 3.616019 14 H 4.299770 3.496800 4.504651 2.986522 3.735033 15 C 3.998813 2.940343 3.616028 3.289986 4.153446 16 H 4.935154 2.986464 3.735024 3.496700 4.504552 17 C 5.127035 1.479424 2.217395 2.317730 3.319392 18 C 4.543167 2.317730 3.319391 1.479419 2.217394 19 O 6.089734 2.437431 2.814851 3.494427 4.465607 20 O 5.095454 3.494430 4.465610 2.437429 2.814856 21 O 5.400533 2.330938 3.305151 2.330937 3.305153 22 H 3.800737 4.351529 5.154965 3.968265 4.523439 23 H 4.483516 3.968235 4.523442 4.351504 5.154948 11 12 13 14 15 11 H 0.000000 12 H 4.884755 0.000000 13 C 2.219489 3.540975 0.000000 14 H 2.502395 4.221614 1.093530 0.000000 15 C 3.540971 2.219487 1.558391 2.209925 0.000000 16 H 4.221576 2.502409 2.209923 2.366516 1.093530 17 C 4.531750 3.068072 3.566231 3.433536 3.028033 18 C 3.068121 4.531690 3.028043 2.529793 3.566144 19 O 5.652630 3.168917 4.413730 4.302298 3.534224 20 O 3.168958 5.652561 3.534195 2.809679 4.413618 21 O 4.142392 4.142318 3.333194 2.791645 3.333130 22 H 2.575630 4.216179 1.097929 1.743444 2.181801 23 H 4.216211 2.575606 2.181801 2.904776 1.097928 16 17 18 19 20 16 H 0.000000 17 C 2.529739 0.000000 18 C 3.433371 2.277140 0.000000 19 O 2.809703 1.202144 3.414506 0.000000 20 O 4.302104 3.414504 1.202144 4.485316 0.000000 21 O 2.791501 1.400168 1.400173 2.272483 2.272485 22 H 2.904799 4.629694 4.029827 5.402902 4.354250 23 H 1.743441 4.029787 4.629610 4.354233 5.402793 21 22 23 21 O 0.000000 22 H 4.354612 0.000000 23 H 4.354527 2.281075 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 2.332842 0.701810 -0.701413 2 6 0 1.410439 1.367300 0.100006 3 6 0 1.410551 -1.367251 0.099933 4 6 0 2.332890 -0.701646 -0.701458 5 1 0 2.869942 1.239880 -1.479289 6 1 0 2.870023 -1.239629 -1.479372 7 6 0 -0.413885 0.698955 -1.113175 8 1 0 -0.126834 1.339760 -1.933926 9 6 0 -0.413862 -0.698932 -1.113198 10 1 0 -0.126775 -1.339707 -1.933959 11 1 0 1.284558 -2.442353 -0.004227 12 1 0 1.284384 2.442402 -0.004082 13 6 0 1.034992 -0.779224 1.444170 14 1 0 0.080283 -1.183349 1.792051 15 6 0 1.034904 0.779168 1.444205 16 1 0 0.080136 1.183166 1.792070 17 6 0 -1.486361 1.138545 -0.193799 18 6 0 -1.486296 -1.138596 -0.193818 19 8 0 -1.877185 2.242620 0.077169 20 8 0 -1.877057 -2.242695 0.077145 21 8 0 -2.035765 -0.000043 0.408068 22 1 0 1.783609 -1.140539 2.161437 23 1 0 1.783449 1.140536 2.161518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958686 0.8576462 0.6606271 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 814.1686554955 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= 7.72D-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 exo am1 ylc - Copy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000009 -0.000014 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) = -612.679310958 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 -0.000002675 0.000007416 -0.000005870 2 6 -0.000007102 0.000001110 0.000003790 3 6 -0.000005696 -0.000000628 0.000003576 4 6 -0.000003713 -0.000007916 -0.000006063 5 1 -0.000002006 -0.000001615 -0.000000760 6 1 -0.000002000 0.000001530 -0.000000746 7 6 0.000009101 -0.000008261 -0.000001143 8 1 0.000005930 0.000004758 -0.000002312 9 6 0.000007141 0.000008217 -0.000000515 10 1 0.000006111 -0.000004713 -0.000002941 11 1 0.000005030 0.000001304 -0.000000975 12 1 0.000005428 -0.000001197 -0.000001293 13 6 -0.000000607 0.000000224 0.000000134 14 1 -0.000003677 -0.000003480 -0.000003099 15 6 -0.000000074 -0.000000183 0.000000026 16 1 -0.000003853 0.000003279 -0.000002575 17 6 -0.000008602 -0.000011794 0.000004187 18 6 -0.000006683 0.000011811 0.000005086 19 8 -0.000001255 0.000005512 0.000009477 20 8 -0.000001547 -0.000005955 0.000009242 21 8 0.000014950 0.000000583 -0.000008696 22 1 -0.000001845 0.000000942 0.000000843 23 1 -0.000002356 -0.000000943 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014950 RMS 0.000005197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008260 RMS 0.000002910 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03054 0.00106 0.00217 0.00514 0.01015 Eigenvalues --- 0.01415 0.01458 0.01464 0.01675 0.01774 Eigenvalues --- 0.02083 0.02357 0.02894 0.03439 0.03474 Eigenvalues --- 0.03620 0.03914 0.03995 0.04115 0.04322 Eigenvalues --- 0.04448 0.04705 0.05173 0.05318 0.06523 Eigenvalues --- 0.07324 0.07616 0.07841 0.08386 0.09029 Eigenvalues --- 0.10576 0.10893 0.11824 0.11916 0.12730 Eigenvalues --- 0.12885 0.14976 0.17877 0.18339 0.22871 Eigenvalues --- 0.24105 0.26477 0.26799 0.27266 0.27727 Eigenvalues --- 0.28039 0.29029 0.29337 0.29414 0.31239 Eigenvalues --- 0.31845 0.32918 0.32969 0.33393 0.33424 Eigenvalues --- 0.34712 0.34902 0.35229 0.40135 0.41293 Eigenvalues --- 0.44503 0.80619 0.82197 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D60 D3 1 0.56566 0.56168 0.13939 0.13912 -0.13846 D58 D45 D20 D34 D6 1 -0.13812 -0.13269 0.13252 0.12743 -0.12700 RFO step: Lambda0=9.319324739D-10 Lambda=-3.19689818D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011182 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62935 0.00001 0.00000 0.00002 0.00002 2.62937 R2 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R4 4.32853 0.00001 0.00000 0.00010 0.00010 4.32862 R5 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R6 2.86204 0.00000 0.00000 0.00000 0.00000 2.86204 R7 2.62935 0.00001 0.00000 0.00003 0.00003 2.62937 R8 4.32859 0.00001 0.00000 -0.00006 -0.00006 4.32853 R9 2.05500 0.00000 0.00000 0.00001 0.00001 2.05500 R10 2.86204 0.00000 0.00000 0.00000 0.00000 2.86204 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R13 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R14 2.79571 0.00000 0.00000 0.00000 0.00000 2.79571 R15 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R16 2.79570 0.00000 0.00000 0.00002 0.00002 2.79572 R17 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R18 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R19 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R20 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R21 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R22 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 R23 2.64593 0.00000 0.00000 0.00002 0.00002 2.64596 R24 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 R25 2.64594 0.00000 0.00000 0.00000 0.00000 2.64594 A1 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A2 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A3 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A4 1.65427 0.00001 0.00000 0.00008 0.00008 1.65435 A5 2.08814 0.00000 0.00000 0.00003 0.00003 2.08816 A6 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08271 A7 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A8 1.73076 -0.00001 0.00000 -0.00005 -0.00005 1.73071 A9 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A10 1.65426 0.00001 0.00000 0.00011 0.00011 1.65437 A11 2.08814 0.00000 0.00000 0.00002 0.00002 2.08816 A12 2.08271 0.00000 0.00000 -0.00002 -0.00002 2.08270 A13 1.71676 0.00000 0.00000 -0.00005 -0.00005 1.71671 A14 1.73076 -0.00001 0.00000 -0.00003 -0.00003 1.73073 A15 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A16 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A17 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A18 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A19 1.58849 0.00000 0.00000 0.00008 0.00008 1.58857 A20 1.86688 0.00000 0.00000 -0.00002 -0.00002 1.86686 A21 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A22 2.20589 0.00000 0.00000 -0.00006 -0.00006 2.20584 A23 2.08127 0.00000 0.00000 0.00002 0.00002 2.08128 A24 1.87251 0.00000 0.00000 0.00002 0.00002 1.87253 A25 1.86687 0.00000 0.00000 0.00000 0.00000 1.86688 A26 1.58845 0.00000 0.00000 0.00013 0.00013 1.58859 A27 1.73304 0.00000 0.00000 -0.00001 -0.00001 1.73303 A28 2.20590 0.00000 0.00000 -0.00007 -0.00007 2.20583 A29 1.87252 0.00000 0.00000 0.00000 0.00000 1.87252 A30 2.08127 0.00000 0.00000 0.00000 0.00000 2.08127 A31 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93408 A32 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A33 1.85770 0.00000 0.00000 0.00002 0.00002 1.85773 A34 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A35 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A36 1.90616 0.00000 0.00000 0.00001 0.00001 1.90617 A37 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A38 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93408 A39 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A40 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A41 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A42 1.83987 0.00000 0.00000 0.00001 0.00001 1.83987 A43 2.27661 0.00001 0.00000 0.00004 0.00004 2.27665 A44 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A45 2.12044 0.00000 0.00000 -0.00004 -0.00004 2.12040 A46 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A47 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A48 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A49 1.89914 0.00000 0.00000 0.00004 0.00004 1.89918 D1 -1.18210 0.00000 0.00000 0.00004 0.00004 -1.18206 D2 -2.97015 0.00000 0.00000 0.00006 0.00006 -2.97008 D3 0.62114 0.00000 0.00000 0.00003 0.00003 0.62117 D4 1.70696 0.00000 0.00000 0.00016 0.00016 1.70712 D5 -0.08108 0.00000 0.00000 0.00018 0.00018 -0.08091 D6 -2.77299 0.00000 0.00000 0.00015 0.00015 -2.77284 D7 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D8 2.89043 0.00000 0.00000 0.00012 0.00012 2.89054 D9 -2.89045 0.00000 0.00000 -0.00008 -0.00008 -2.89053 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.23154 0.00000 0.00000 -0.00001 -0.00001 -1.23155 D12 1.01533 0.00000 0.00000 -0.00004 -0.00004 1.01529 D13 2.95948 0.00000 0.00000 -0.00004 -0.00004 2.95944 D14 0.87901 0.00000 0.00000 0.00003 0.00003 0.87904 D15 3.12589 0.00000 0.00000 0.00000 0.00000 3.12588 D16 -1.21315 0.00000 0.00000 0.00000 0.00000 -1.21315 D17 2.94401 0.00000 0.00000 -0.00001 -0.00001 2.94400 D18 -1.09230 0.00000 0.00000 -0.00004 -0.00004 -1.09234 D19 0.85185 0.00000 0.00000 -0.00004 -0.00004 0.85181 D20 -0.58783 0.00000 0.00000 -0.00005 -0.00005 -0.58788 D21 -2.78863 0.00000 0.00000 -0.00002 -0.00002 -2.78865 D22 1.50273 0.00000 0.00000 -0.00003 -0.00003 1.50271 D23 1.17161 0.00000 0.00000 0.00001 0.00001 1.17162 D24 -1.02919 0.00001 0.00000 0.00004 0.00004 -1.02915 D25 -3.02101 0.00000 0.00000 0.00003 0.00003 -3.02098 D26 2.98803 0.00000 0.00000 -0.00009 -0.00009 2.98794 D27 0.78723 0.00000 0.00000 -0.00005 -0.00005 0.78717 D28 -1.20459 0.00000 0.00000 -0.00006 -0.00006 -1.20466 D29 1.18210 0.00000 0.00000 -0.00004 -0.00004 1.18206 D30 -1.70697 0.00000 0.00000 -0.00013 -0.00013 -1.70710 D31 2.97014 0.00000 0.00000 -0.00003 -0.00003 2.97010 D32 0.08106 0.00000 0.00000 -0.00012 -0.00012 0.08094 D33 -0.62113 0.00000 0.00000 -0.00006 -0.00006 -0.62119 D34 2.77298 0.00000 0.00000 -0.00016 -0.00016 2.77283 D35 -1.01528 0.00000 0.00000 0.00001 0.00001 -1.01527 D36 1.23159 0.00000 0.00000 -0.00002 -0.00002 1.23157 D37 -2.95944 0.00000 0.00000 0.00001 0.00001 -2.95943 D38 -3.12584 0.00000 0.00000 -0.00003 -0.00003 -3.12587 D39 -0.87897 0.00000 0.00000 -0.00005 -0.00005 -0.87903 D40 1.21319 0.00000 0.00000 -0.00003 -0.00003 1.21316 D41 1.09234 0.00000 0.00000 0.00001 0.00001 1.09236 D42 -2.94397 0.00000 0.00000 -0.00001 -0.00001 -2.94399 D43 -0.85181 0.00000 0.00000 0.00001 0.00001 -0.85180 D44 2.78868 0.00000 0.00000 0.00000 0.00000 2.78868 D45 0.58788 0.00000 0.00000 0.00004 0.00004 0.58792 D46 -1.50268 0.00000 0.00000 0.00001 0.00001 -1.50267 D47 1.02925 -0.00001 0.00000 -0.00010 -0.00010 1.02915 D48 -1.17155 0.00000 0.00000 -0.00006 -0.00006 -1.17161 D49 3.02107 0.00000 0.00000 -0.00009 -0.00009 3.02098 D50 -0.78716 0.00000 0.00000 -0.00002 -0.00002 -0.78718 D51 -2.98796 0.00000 0.00000 0.00002 0.00002 -2.98794 D52 1.20466 0.00000 0.00000 -0.00001 -0.00001 1.20465 D53 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D54 -1.82117 0.00000 0.00000 -0.00013 -0.00013 -1.82129 D55 1.84604 0.00000 0.00000 0.00001 0.00001 1.84605 D56 1.82116 0.00000 0.00000 0.00008 0.00008 1.82124 D57 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D58 -2.61596 0.00000 0.00000 0.00007 0.00007 -2.61589 D59 -1.84609 0.00000 0.00000 0.00005 0.00005 -1.84605 D60 2.61595 0.00000 0.00000 -0.00010 -0.00010 2.61585 D61 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D62 1.25509 0.00000 0.00000 -0.00028 -0.00028 1.25481 D63 -1.86497 0.00000 0.00000 -0.00026 -0.00026 -1.86524 D64 -0.42815 0.00000 0.00000 -0.00036 -0.00036 -0.42851 D65 2.73498 0.00000 0.00000 -0.00035 -0.00035 2.73463 D66 -3.08841 0.00000 0.00000 -0.00030 -0.00030 -3.08871 D67 0.07472 0.00000 0.00000 -0.00029 -0.00029 0.07443 D68 -1.25506 0.00000 0.00000 0.00026 0.00026 -1.25480 D69 1.86501 0.00000 0.00000 0.00023 0.00023 1.86524 D70 3.08844 0.00000 0.00000 0.00026 0.00026 3.08869 D71 -0.07468 0.00000 0.00000 0.00024 0.00024 -0.07445 D72 0.42814 0.00000 0.00000 0.00040 0.00040 0.42855 D73 -2.73498 0.00000 0.00000 0.00038 0.00038 -2.73460 D74 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D75 2.19261 0.00000 0.00000 -0.00002 -0.00002 2.19259 D76 -2.06246 0.00000 0.00000 -0.00001 -0.00001 -2.06247 D77 -2.19268 0.00000 0.00000 0.00005 0.00005 -2.19262 D78 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D79 2.02808 0.00000 0.00000 0.00003 0.00003 2.02811 D80 2.06238 0.00000 0.00000 0.00005 0.00005 2.06243 D81 -2.02816 0.00000 0.00000 0.00002 0.00002 -2.02815 D82 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D83 -0.12275 0.00001 0.00000 0.00044 0.00044 -0.12231 D84 3.03806 0.00000 0.00000 0.00045 0.00045 3.03851 D85 0.12274 -0.00001 0.00000 -0.00042 -0.00042 0.12232 D86 -3.03807 0.00000 0.00000 -0.00044 -0.00044 -3.03851 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.551848D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4035 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2906 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5145 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2906 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5145 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3979 -DE/DX = 0.0 ! ! R14 R(7,17) 1.4794 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0801 -DE/DX = 0.0 ! ! R16 R(9,18) 1.4794 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R18 R(13,15) 1.5584 -DE/DX = 0.0 ! ! R19 R(13,22) 1.0979 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0935 -DE/DX = 0.0 ! ! R21 R(15,23) 1.0979 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2021 -DE/DX = 0.0 ! ! R23 R(17,21) 1.4002 -DE/DX = 0.0 ! ! R24 R(18,20) 1.2021 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4002 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5765 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1767 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6464 -DE/DX = 0.0 ! ! A4 A(1,2,7) 94.7826 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6413 -DE/DX = 0.0 ! ! A6 A(1,2,15) 119.3307 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.3633 -DE/DX = 0.0 ! ! A8 A(7,2,15) 99.1655 -DE/DX = 0.0 ! ! A9 A(12,2,15) 116.1118 -DE/DX = 0.0 ! ! A10 A(4,3,9) 94.7821 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.6416 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.3307 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.363 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.1652 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.1121 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5765 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6465 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1769 -DE/DX = 0.0 ! ! A19 A(2,7,8) 91.0136 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.9644 -DE/DX = 0.0 ! ! A21 A(2,7,17) 99.2957 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.3883 -DE/DX = 0.0 ! ! A23 A(8,7,17) 119.2478 -DE/DX = 0.0 ! ! A24 A(9,7,17) 107.287 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.964 -DE/DX = 0.0 ! ! A26 A(3,9,10) 91.0117 -DE/DX = 0.0 ! ! A27 A(3,9,18) 99.296 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.3888 -DE/DX = 0.0 ! ! A29 A(7,9,18) 107.2873 -DE/DX = 0.0 ! ! A30 A(10,9,18) 119.2482 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.8158 -DE/DX = 0.0 ! ! A32 A(3,13,15) 112.8483 -DE/DX = 0.0 ! ! A33 A(3,13,22) 106.4386 -DE/DX = 0.0 ! ! A34 A(14,13,15) 111.685 -DE/DX = 0.0 ! ! A35 A(14,13,22) 105.4168 -DE/DX = 0.0 ! ! A36 A(15,13,22) 109.2149 -DE/DX = 0.0 ! ! A37 A(2,15,13) 112.8483 -DE/DX = 0.0 ! ! A38 A(2,15,16) 110.8156 -DE/DX = 0.0 ! ! A39 A(2,15,23) 106.439 -DE/DX = 0.0 ! ! A40 A(13,15,16) 111.6849 -DE/DX = 0.0 ! ! A41 A(13,15,23) 109.2149 -DE/DX = 0.0 ! ! A42 A(16,15,23) 105.4166 -DE/DX = 0.0 ! ! A43 A(7,17,19) 130.4399 -DE/DX = 0.0 ! ! A44 A(7,17,21) 108.0565 -DE/DX = 0.0 ! ! A45 A(19,17,21) 121.4924 -DE/DX = 0.0 ! ! A46 A(9,18,20) 130.4402 -DE/DX = 0.0 ! ! A47 A(9,18,21) 108.0565 -DE/DX = 0.0 ! ! A48 A(20,18,21) 121.4921 -DE/DX = 0.0 ! ! A49 A(17,21,18) 108.8127 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.7295 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.1768 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 35.5886 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 97.8015 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -4.6458 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -158.8804 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6092 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6106 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -70.5623 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 58.174 -DE/DX = 0.0 ! ! D13 D(1,2,7,17) 169.5658 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.3637 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.1001 -DE/DX = 0.0 ! ! D16 D(12,2,7,17) -69.5082 -DE/DX = 0.0 ! ! D17 D(15,2,7,8) 168.6794 -DE/DX = 0.0 ! ! D18 D(15,2,7,9) -62.5843 -DE/DX = 0.0 ! ! D19 D(15,2,7,17) 48.8074 -DE/DX = 0.0 ! ! D20 D(1,2,15,13) -33.6803 -DE/DX = 0.0 ! ! D21 D(1,2,15,16) -159.777 -DE/DX = 0.0 ! ! D22 D(1,2,15,23) 86.1003 -DE/DX = 0.0 ! ! D23 D(7,2,15,13) 67.1283 -DE/DX = 0.0 ! ! D24 D(7,2,15,16) -58.9684 -DE/DX = 0.0 ! ! D25 D(7,2,15,23) -173.0912 -DE/DX = 0.0 ! ! D26 D(12,2,15,13) 171.2015 -DE/DX = 0.0 ! ! D27 D(12,2,15,16) 45.1047 -DE/DX = 0.0 ! ! D28 D(12,2,15,23) -69.018 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 67.7295 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -97.8023 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 170.1762 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.6444 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.588 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 158.8802 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -58.1714 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 70.5646 -DE/DX = 0.0 ! ! D37 D(4,3,9,18) -169.5634 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.0975 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.3615 -DE/DX = 0.0 ! ! D40 D(11,3,9,18) 69.5104 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.5867 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -168.6773 -DE/DX = 0.0 ! ! D43 D(13,3,9,18) -48.8054 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 159.7798 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) 33.6828 -DE/DX = 0.0 ! ! D46 D(4,3,13,22) -86.0974 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 58.9719 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) -67.125 -DE/DX = 0.0 ! ! D49 D(9,3,13,22) 173.0948 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.1008 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) -171.1978 -DE/DX = 0.0 ! ! D52 D(11,3,13,22) 69.022 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0015 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -104.3452 -DE/DX = 0.0 ! ! D55 D(2,7,9,18) 105.7704 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 104.3447 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0011 -DE/DX = 0.0 ! ! D58 D(8,7,9,18) -149.8833 -DE/DX = 0.0 ! ! D59 D(17,7,9,3) -105.7732 -DE/DX = 0.0 ! ! D60 D(17,7,9,10) 149.8831 -DE/DX = 0.0 ! ! D61 D(17,7,9,18) -0.0013 -DE/DX = 0.0 ! ! D62 D(2,7,17,19) 71.9111 -DE/DX = 0.0 ! ! D63 D(2,7,17,21) -106.855 -DE/DX = 0.0 ! ! D64 D(8,7,17,19) -24.5311 -DE/DX = 0.0 ! ! D65 D(8,7,17,21) 156.7028 -DE/DX = 0.0 ! ! D66 D(9,7,17,19) -176.9526 -DE/DX = 0.0 ! ! D67 D(9,7,17,21) 4.2813 -DE/DX = 0.0 ! ! D68 D(3,9,18,20) -71.9095 -DE/DX = 0.0 ! ! D69 D(3,9,18,21) 106.857 -DE/DX = 0.0 ! ! D70 D(7,9,18,20) 176.9544 -DE/DX = 0.0 ! ! D71 D(7,9,18,21) -4.2791 -DE/DX = 0.0 ! ! D72 D(10,9,18,20) 24.5307 -DE/DX = 0.0 ! ! D73 D(10,9,18,21) -156.7028 -DE/DX = 0.0 ! ! D74 D(3,13,15,2) -0.0019 -DE/DX = 0.0 ! ! D75 D(3,13,15,16) 125.6273 -DE/DX = 0.0 ! ! D76 D(3,13,15,23) -118.17 -DE/DX = 0.0 ! ! D77 D(14,13,15,2) -125.6312 -DE/DX = 0.0 ! ! D78 D(14,13,15,16) -0.0021 -DE/DX = 0.0 ! ! D79 D(14,13,15,23) 116.2007 -DE/DX = 0.0 ! ! D80 D(22,13,15,2) 118.1658 -DE/DX = 0.0 ! ! D81 D(22,13,15,16) -116.2051 -DE/DX = 0.0 ! ! D82 D(22,13,15,23) -0.0024 -DE/DX = 0.0 ! ! D83 D(7,17,21,18) -7.0332 -DE/DX = 0.0 ! ! D84 D(19,17,21,18) 174.0681 -DE/DX = 0.0 ! ! D85 D(9,18,21,17) 7.0324 -DE/DX = 0.0 ! ! D86 D(20,18,21,17) -174.0686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357295 -0.701464 -0.617263 2 6 0 -1.404425 -1.367174 0.147489 3 6 0 -1.404192 1.367377 0.147776 4 6 0 -2.357166 0.701993 -0.617125 5 1 0 -2.924389 -1.239363 -1.373673 6 1 0 -2.924157 1.240146 -1.373431 7 6 0 0.371287 -0.698888 -1.135824 8 1 0 0.052366 -1.339547 -1.944840 9 6 0 0.371440 0.699000 -1.135665 10 1 0 0.052646 1.339920 -1.944522 11 1 0 -1.282221 2.442478 0.038922 12 1 0 -1.282663 -2.442277 0.038425 13 6 0 -0.976574 0.779123 1.476268 14 1 0 -0.008974 1.183085 1.786707 15 6 0 -0.976683 -0.779268 1.476097 16 1 0 -0.009127 -1.183430 1.786413 17 6 0 1.478743 -1.138732 -0.259027 18 6 0 1.478967 1.138408 -0.258748 19 8 0 1.879696 -2.242892 -0.003649 20 8 0 1.880137 2.242424 -0.003086 21 8 0 2.051344 -0.000293 0.321106 22 1 0 -1.696605 1.140433 2.222230 23 1 0 -1.696732 -1.140642 2.222009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391394 0.000000 3 C 2.402871 2.734551 0.000000 4 C 1.403457 2.402874 1.391390 0.000000 5 H 1.087698 2.154195 3.379482 2.159391 0.000000 6 H 2.159391 3.379482 2.154194 1.087698 2.479509 7 C 2.777421 2.290557 3.011545 3.110622 3.348158 8 H 2.824194 2.549675 3.718607 3.425866 3.032711 9 C 3.110631 3.011520 2.290593 2.777441 3.830977 10 H 3.425883 3.718592 2.549675 2.824204 3.980114 11 H 3.386846 3.813157 1.087459 2.148299 4.271778 12 H 2.148300 1.087459 3.813161 3.386848 2.477153 13 C 2.912284 2.560333 1.514527 2.508839 3.998804 14 H 3.852948 3.337386 2.160253 3.394681 4.935170 15 C 2.508845 1.514529 2.560330 2.912292 3.482303 16 H 3.394679 2.160253 3.337358 3.852934 4.299771 17 C 3.877463 2.920633 3.841535 4.269742 4.543141 18 C 4.269726 3.841474 2.920667 3.877474 5.127026 19 O 4.550232 3.402231 4.882714 5.196123 5.095416 20 O 5.196106 4.882645 3.402247 4.550242 6.089730 21 O 4.561609 3.720329 3.720389 4.561627 5.400508 22 H 3.448451 3.267723 2.107218 2.947966 4.483458 23 H 2.947997 2.107224 3.267749 3.448500 3.800765 6 7 8 9 10 6 H 0.000000 7 C 3.830961 0.000000 8 H 3.980077 1.080121 0.000000 9 C 3.348183 1.397887 2.216359 0.000000 10 H 3.032731 2.216362 2.679467 1.080120 0.000000 11 H 2.477155 3.739290 4.474388 2.674689 2.632785 12 H 4.271777 2.674662 2.632803 3.739272 4.474387 13 C 3.482299 3.290026 4.153488 2.940366 3.616019 14 H 4.299770 3.496800 4.504651 2.986522 3.735033 15 C 3.998813 2.940343 3.616028 3.289986 4.153446 16 H 4.935154 2.986464 3.735024 3.496700 4.504552 17 C 5.127035 1.479424 2.217395 2.317730 3.319392 18 C 4.543167 2.317730 3.319391 1.479419 2.217394 19 O 6.089734 2.437431 2.814851 3.494427 4.465607 20 O 5.095454 3.494430 4.465610 2.437429 2.814856 21 O 5.400533 2.330938 3.305151 2.330937 3.305153 22 H 3.800737 4.351529 5.154965 3.968265 4.523439 23 H 4.483516 3.968235 4.523442 4.351504 5.154948 11 12 13 14 15 11 H 0.000000 12 H 4.884755 0.000000 13 C 2.219489 3.540975 0.000000 14 H 2.502395 4.221614 1.093530 0.000000 15 C 3.540971 2.219487 1.558391 2.209925 0.000000 16 H 4.221576 2.502409 2.209923 2.366516 1.093530 17 C 4.531750 3.068072 3.566231 3.433536 3.028033 18 C 3.068121 4.531690 3.028043 2.529793 3.566144 19 O 5.652630 3.168917 4.413730 4.302298 3.534224 20 O 3.168958 5.652561 3.534195 2.809679 4.413618 21 O 4.142392 4.142318 3.333194 2.791645 3.333130 22 H 2.575630 4.216179 1.097929 1.743444 2.181801 23 H 4.216211 2.575606 2.181801 2.904776 1.097928 16 17 18 19 20 16 H 0.000000 17 C 2.529739 0.000000 18 C 3.433371 2.277140 0.000000 19 O 2.809703 1.202144 3.414506 0.000000 20 O 4.302104 3.414504 1.202144 4.485316 0.000000 21 O 2.791501 1.400168 1.400173 2.272483 2.272485 22 H 2.904799 4.629694 4.029827 5.402902 4.354250 23 H 1.743441 4.029787 4.629610 4.354233 5.402793 21 22 23 21 O 0.000000 22 H 4.354612 0.000000 23 H 4.354527 2.281075 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 2.332842 0.701810 -0.701413 2 6 0 1.410439 1.367300 0.100006 3 6 0 1.410551 -1.367251 0.099933 4 6 0 2.332890 -0.701646 -0.701458 5 1 0 2.869942 1.239880 -1.479289 6 1 0 2.870023 -1.239629 -1.479372 7 6 0 -0.413885 0.698955 -1.113175 8 1 0 -0.126834 1.339760 -1.933926 9 6 0 -0.413862 -0.698932 -1.113198 10 1 0 -0.126775 -1.339707 -1.933959 11 1 0 1.284558 -2.442353 -0.004227 12 1 0 1.284384 2.442402 -0.004082 13 6 0 1.034992 -0.779224 1.444170 14 1 0 0.080283 -1.183349 1.792051 15 6 0 1.034904 0.779168 1.444205 16 1 0 0.080136 1.183166 1.792070 17 6 0 -1.486361 1.138545 -0.193799 18 6 0 -1.486296 -1.138596 -0.193818 19 8 0 -1.877185 2.242620 0.077169 20 8 0 -1.877057 -2.242695 0.077145 21 8 0 -2.035765 -0.000043 0.408068 22 1 0 1.783609 -1.140539 2.161437 23 1 0 1.783449 1.140536 2.161518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958686 0.8576462 0.6606271 ********************************************************************** 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 -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49411 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39701 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42320 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899073 0.538864 -0.039101 0.514810 0.370493 -0.047984 2 C 0.538864 4.979784 -0.022523 -0.039100 -0.048888 0.005577 3 C -0.039101 -0.022523 4.979779 0.538865 0.005577 -0.048888 4 C 0.514810 -0.039100 0.538865 4.899072 -0.047984 0.370493 5 H 0.370493 -0.048888 0.005577 -0.047984 0.585945 -0.006812 6 H -0.047984 0.005577 -0.048888 0.370493 -0.006812 0.585945 7 C -0.010275 0.099026 -0.016542 -0.028570 0.000789 -0.000162 8 H -0.004738 -0.010209 0.000915 -0.000017 0.000777 -0.000002 9 C -0.028570 -0.016543 0.099021 -0.010273 -0.000162 0.000789 10 H -0.000017 0.000915 -0.010207 -0.004738 -0.000002 0.000777 11 H 0.006560 0.000205 0.364986 -0.039222 -0.000125 -0.006821 12 H -0.039221 0.364986 0.000205 0.006560 -0.006821 -0.000125 13 C -0.029367 -0.033532 0.381305 -0.031818 -0.000144 0.005151 14 H 0.000809 0.001458 -0.031108 0.003525 0.000013 -0.000168 15 C -0.031818 0.381303 -0.033532 -0.029368 0.005151 -0.000144 16 H 0.003525 -0.031109 0.001458 0.000809 -0.000168 0.000013 17 C 0.000629 -0.001985 -0.000146 0.000412 -0.000021 0.000006 18 C 0.000411 -0.000147 -0.001985 0.000629 0.000006 -0.000021 19 O 0.000156 -0.000623 0.000013 0.000003 -0.000001 0.000000 20 O 0.000003 0.000013 -0.000623 0.000156 0.000000 -0.000001 21 O -0.000002 -0.001347 -0.001347 -0.000002 0.000000 0.000000 22 H 0.001710 0.001985 -0.038409 -0.006106 -0.000004 -0.000045 23 H -0.006105 -0.038408 0.001986 0.001709 -0.000045 -0.000004 7 8 9 10 11 12 1 C -0.010275 -0.004738 -0.028570 -0.000017 0.006560 -0.039221 2 C 0.099026 -0.010209 -0.016543 0.000915 0.000205 0.364986 3 C -0.016542 0.000915 0.099021 -0.010207 0.364986 0.000205 4 C -0.028570 -0.000017 -0.010273 -0.004738 -0.039222 0.006560 5 H 0.000789 0.000777 -0.000162 -0.000002 -0.000125 -0.006821 6 H -0.000162 -0.000002 0.000789 0.000777 -0.006821 -0.000125 7 C 5.385471 0.365869 0.356868 -0.031302 0.001322 -0.011801 8 H 0.365869 0.528288 -0.031303 -0.002775 -0.000033 -0.000684 9 C 0.356868 -0.031303 5.385462 0.365869 -0.011800 0.001322 10 H -0.031302 -0.002775 0.365869 0.528286 -0.000684 -0.000033 11 H 0.001322 -0.000033 -0.011800 -0.000684 0.562649 -0.000003 12 H -0.011801 -0.000684 0.001322 -0.000033 -0.000003 0.562648 13 C -0.009482 0.000096 -0.004649 0.000908 -0.045513 0.004806 14 H 0.000913 -0.000021 -0.008216 0.000148 -0.000899 -0.000129 15 C -0.004650 0.000908 -0.009482 0.000096 0.004806 -0.045513 16 H -0.008217 0.000148 0.000913 -0.000021 -0.000129 -0.000898 17 C 0.327330 -0.029702 -0.029127 0.004091 -0.000007 -0.000329 18 C -0.029128 0.004091 0.327338 -0.029702 -0.000329 -0.000007 19 O -0.074053 0.000191 0.003832 -0.000034 0.000000 0.002158 20 O 0.003832 -0.000034 -0.074053 0.000190 0.002158 0.000000 21 O -0.098224 0.002657 -0.098225 0.002657 0.000042 0.000042 22 H 0.000118 0.000005 0.001864 -0.000035 -0.000809 -0.000103 23 H 0.001864 -0.000035 0.000118 0.000005 -0.000103 -0.000810 13 14 15 16 17 18 1 C -0.029367 0.000809 -0.031818 0.003525 0.000629 0.000411 2 C -0.033532 0.001458 0.381303 -0.031109 -0.001985 -0.000147 3 C 0.381305 -0.031108 -0.033532 0.001458 -0.000146 -0.001985 4 C -0.031818 0.003525 -0.029368 0.000809 0.000412 0.000629 5 H -0.000144 0.000013 0.005151 -0.000168 -0.000021 0.000006 6 H 0.005151 -0.000168 -0.000144 0.000013 0.000006 -0.000021 7 C -0.009482 0.000913 -0.004650 -0.008217 0.327330 -0.029128 8 H 0.000096 -0.000021 0.000908 0.000148 -0.029702 0.004091 9 C -0.004649 -0.008216 -0.009482 0.000913 -0.029127 0.327338 10 H 0.000908 0.000148 0.000096 -0.000021 0.004091 -0.029702 11 H -0.045513 -0.000899 0.004806 -0.000129 -0.000007 -0.000329 12 H 0.004806 -0.000129 -0.045513 -0.000898 -0.000329 -0.000007 13 C 5.081258 0.360087 0.321512 -0.026268 0.000600 -0.004081 14 H 0.360087 0.544452 -0.026268 -0.008526 -0.000192 0.007959 15 C 0.321512 -0.026268 5.081264 0.360087 -0.004081 0.000600 16 H -0.026268 -0.008526 0.360087 0.544452 0.007960 -0.000192 17 C 0.000600 -0.000192 -0.004081 0.007960 4.324130 -0.024533 18 C -0.004081 0.007959 0.000600 -0.000192 -0.024533 4.324122 19 O 0.000024 -0.000013 -0.003706 0.004244 0.590955 -0.000008 20 O -0.003707 0.004245 0.000024 -0.000014 -0.000008 0.590953 21 O 0.001221 -0.000003 0.001221 -0.000002 0.209086 0.209089 22 H 0.376816 -0.035938 -0.032830 0.003827 -0.000058 0.000185 23 H -0.032829 0.003827 0.376815 -0.035938 0.000185 -0.000058 19 20 21 22 23 1 C 0.000156 0.000003 -0.000002 0.001710 -0.006105 2 C -0.000623 0.000013 -0.001347 0.001985 -0.038408 3 C 0.000013 -0.000623 -0.001347 -0.038409 0.001986 4 C 0.000003 0.000156 -0.000002 -0.006106 0.001709 5 H -0.000001 0.000000 0.000000 -0.000004 -0.000045 6 H 0.000000 -0.000001 0.000000 -0.000045 -0.000004 7 C -0.074053 0.003832 -0.098224 0.000118 0.001864 8 H 0.000191 -0.000034 0.002657 0.000005 -0.000035 9 C 0.003832 -0.074053 -0.098225 0.001864 0.000118 10 H -0.000034 0.000190 0.002657 -0.000035 0.000005 11 H 0.000000 0.002158 0.000042 -0.000809 -0.000103 12 H 0.002158 0.000000 0.000042 -0.000103 -0.000810 13 C 0.000024 -0.003707 0.001221 0.376816 -0.032829 14 H -0.000013 0.004245 -0.000003 -0.035938 0.003827 15 C -0.003706 0.000024 0.001221 -0.032830 0.376815 16 H 0.004244 -0.000014 -0.000002 0.003827 -0.035938 17 C 0.590955 -0.000008 0.209086 -0.000058 0.000185 18 C -0.000008 0.590953 0.209089 0.000185 -0.000058 19 O 7.998490 -0.000030 -0.063851 -0.000001 -0.000021 20 O -0.000030 7.998494 -0.063851 -0.000021 -0.000001 21 O -0.063851 -0.063851 8.376180 0.000040 0.000040 22 H -0.000001 -0.000021 0.000040 0.572292 -0.012212 23 H -0.000021 -0.000001 0.000040 -0.012212 0.572291 Mulliken charges: 1 1 C -0.099844 2 C -0.129702 3 C -0.129700 4 C -0.099844 5 H 0.142426 6 H 0.142426 7 C -0.220996 8 H 0.175609 9 C -0.220995 10 H 0.175610 11 H 0.163749 12 H 0.163750 13 C -0.312393 14 H 0.184045 15 C -0.312394 16 H 0.184046 17 C 0.624806 18 C 0.624808 19 O -0.457724 20 O -0.457726 21 O -0.475419 22 H 0.167730 23 H 0.167731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042582 2 C 0.034049 3 C 0.034049 4 C 0.042582 7 C -0.045387 9 C -0.045385 13 C 0.039383 15 C 0.039382 17 C 0.624806 18 C 0.624808 19 O -0.457724 20 O -0.457726 21 O -0.475419 Electronic spatial extent (au): = 1897.9445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3052 Y= 0.0001 Z= -1.6310 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4282 YY= -81.7944 ZZ= -68.4206 XY= 0.0001 XZ= 1.7987 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0001 XZ= 1.7987 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6010 YYY= 0.0017 ZZZ= 0.8654 XYY= 26.9275 XXY= -0.0015 XXZ= -10.7805 XZZ= -0.2095 YZZ= -0.0001 YYZ= -4.0827 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9056 YYYY= -844.9271 ZZZZ= -410.9032 XXXY= 0.0027 XXXZ= -8.2061 YYYX= -0.0010 YYYZ= -0.0003 ZZZX= -4.2243 ZZZY= 0.0005 XXYY= -374.7286 XXZZ= -253.6023 YYZZ= -189.1904 XXYZ= -0.0008 YYXZ= -0.9412 ZZXY= -0.0001 N-N= 8.141686554955D+02 E-N=-3.055690377345D+03 KE= 6.071047451813D+02 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RB3LYP|6-31G(d)|C10H10O3|YLC11|20-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,-2.357294665 9,-0.7014635524,-0.6172632547|C,-1.404425416,-1.367174031,0.1474888271 |C,-1.4041922584,1.3673772998,0.1477755384|C,-2.3571659443,0.701993261 8,-0.6171245243|H,-2.9243891181,-1.2393626869,-1.3736726295|H,-2.92415 72877,1.240146234,-1.3734308541|C,0.3712866049,-0.6988877442,-1.135823 9491|H,0.0523656816,-1.3395472725,-1.9448396582|C,0.3714395223,0.69899 95097,-1.1356645474|H,0.0526460735,1.3399198893,-1.9445224378|H,-1.282 2212043,2.4424777706,0.038921563|H,-1.2826626546,-2.4422770474,0.03842 49569|C,-0.976574365,0.7791232782,1.476268018|H,-0.0089741822,1.183085 3639,1.786707443|C,-0.976682645,-0.7792681816,1.4760971918|H,-0.009126 6473,-1.1834301617,1.7864132673|C,1.478742837,-1.1387323371,-0.2590269 877|C,1.4789667473,1.1384080824,-0.2587475785|O,1.8796956179,-2.242892 091,-0.0036488332|O,1.8801369757,2.2424236313,-0.0030858668|O,2.051344 0398,-0.0002927805,0.3211057745|H,-1.6966050766,1.1404330137,2.2222296 808|H,-1.6967320144,-1.1406421683,2.2220086805||Version=EM64W-G09RevD. 01|State=1-A|HF=-612.679311|RMSD=6.705e-009|RMSF=5.197e-006|Dipole=-2. 1106655,0.0002903,-0.5597924|Quadrupole=-3.222345,-3.4051448,6.6274898 ,0.0001445,-0.9563616,-0.0011632|PG=C01 [X(C10H10O3)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 23 minutes 45.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 10:57:08 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 exo am1 ylc - Copy.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3572946659,-0.7014635524,-0.6172632547 C,0,-1.404425416,-1.367174031,0.1474888271 C,0,-1.4041922584,1.3673772998,0.1477755384 C,0,-2.3571659443,0.7019932618,-0.6171245243 H,0,-2.9243891181,-1.2393626869,-1.3736726295 H,0,-2.9241572877,1.240146234,-1.3734308541 C,0,0.3712866049,-0.6988877442,-1.1358239491 H,0,0.0523656816,-1.3395472725,-1.9448396582 C,0,0.3714395223,0.6989995097,-1.1356645474 H,0,0.0526460735,1.3399198893,-1.9445224378 H,0,-1.2822212043,2.4424777706,0.038921563 H,0,-1.2826626546,-2.4422770474,0.0384249569 C,0,-0.976574365,0.7791232782,1.476268018 H,0,-0.0089741822,1.1830853639,1.786707443 C,0,-0.976682645,-0.7792681816,1.4760971918 H,0,-0.0091266473,-1.1834301617,1.7864132673 C,0,1.478742837,-1.1387323371,-0.2590269877 C,0,1.4789667473,1.1384080824,-0.2587475785 O,0,1.8796956179,-2.242892091,-0.0036488332 O,0,1.8801369757,2.2424236313,-0.0030858668 O,0,2.0513440398,-0.0002927805,0.3211057745 H,0,-1.6966050766,1.1404330137,2.2222296808 H,0,-1.6967320144,-1.1406421683,2.2220086805 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4035 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2906 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.5145 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3914 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2906 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5145 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0801 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3979 calculate D2E/DX2 analytically ! ! R14 R(7,17) 1.4794 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0801 calculate D2E/DX2 analytically ! ! R16 R(9,18) 1.4794 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.5584 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.0979 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0935 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.2021 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.4002 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.2021 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.4002 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5765 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1767 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.6464 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.7826 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.6413 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 119.3307 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.3633 calculate D2E/DX2 analytically ! ! A8 A(7,2,15) 99.1655 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 116.1118 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 94.7821 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.6416 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.3307 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.363 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 99.1652 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.1121 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5765 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.6465 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1769 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 91.0136 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.9644 calculate D2E/DX2 analytically ! ! A21 A(2,7,17) 99.2957 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.3883 calculate D2E/DX2 analytically ! ! A23 A(8,7,17) 119.2478 calculate D2E/DX2 analytically ! ! A24 A(9,7,17) 107.287 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.964 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 91.0117 calculate D2E/DX2 analytically ! ! A27 A(3,9,18) 99.296 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.3888 calculate D2E/DX2 analytically ! ! A29 A(7,9,18) 107.2873 calculate D2E/DX2 analytically ! ! A30 A(10,9,18) 119.2482 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.8158 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 112.8483 calculate D2E/DX2 analytically ! ! A33 A(3,13,22) 106.4386 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 111.685 calculate D2E/DX2 analytically ! ! A35 A(14,13,22) 105.4168 calculate D2E/DX2 analytically ! ! A36 A(15,13,22) 109.2149 calculate D2E/DX2 analytically ! ! A37 A(2,15,13) 112.8483 calculate D2E/DX2 analytically ! ! A38 A(2,15,16) 110.8156 calculate D2E/DX2 analytically ! ! A39 A(2,15,23) 106.439 calculate D2E/DX2 analytically ! ! A40 A(13,15,16) 111.6849 calculate D2E/DX2 analytically ! ! A41 A(13,15,23) 109.2149 calculate D2E/DX2 analytically ! ! A42 A(16,15,23) 105.4166 calculate D2E/DX2 analytically ! ! A43 A(7,17,19) 130.4399 calculate D2E/DX2 analytically ! ! A44 A(7,17,21) 108.0565 calculate D2E/DX2 analytically ! ! A45 A(19,17,21) 121.4924 calculate D2E/DX2 analytically ! ! A46 A(9,18,20) 130.4402 calculate D2E/DX2 analytically ! ! A47 A(9,18,21) 108.0565 calculate D2E/DX2 analytically ! ! A48 A(20,18,21) 121.4921 calculate D2E/DX2 analytically ! ! A49 A(17,21,18) 108.8127 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.7295 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -170.1768 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 35.5886 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 97.8015 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -4.6458 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -158.8804 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.6092 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.6106 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0003 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -70.5623 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.174 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,17) 169.5658 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 50.3637 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.1001 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,17) -69.5082 calculate D2E/DX2 analytically ! ! D17 D(15,2,7,8) 168.6794 calculate D2E/DX2 analytically ! ! D18 D(15,2,7,9) -62.5843 calculate D2E/DX2 analytically ! ! D19 D(15,2,7,17) 48.8074 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,13) -33.6803 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,16) -159.777 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,23) 86.1003 calculate D2E/DX2 analytically ! ! D23 D(7,2,15,13) 67.1283 calculate D2E/DX2 analytically ! ! D24 D(7,2,15,16) -58.9684 calculate D2E/DX2 analytically ! ! D25 D(7,2,15,23) -173.0912 calculate D2E/DX2 analytically ! ! D26 D(12,2,15,13) 171.2015 calculate D2E/DX2 analytically ! ! D27 D(12,2,15,16) 45.1047 calculate D2E/DX2 analytically ! ! D28 D(12,2,15,23) -69.018 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 67.7295 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -97.8023 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 170.1762 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 4.6444 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.588 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 158.8802 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.1714 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 70.5646 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,18) -169.5634 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.0975 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -50.3615 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,18) 69.5104 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.5867 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -168.6773 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,18) -48.8054 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 159.7798 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) 33.6828 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,22) -86.0974 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 58.9719 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) -67.125 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,22) 173.0948 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.1008 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) -171.1978 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,22) 69.022 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0015 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -104.3452 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,18) 105.7704 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 104.3447 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0011 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,18) -149.8833 calculate D2E/DX2 analytically ! ! D59 D(17,7,9,3) -105.7732 calculate D2E/DX2 analytically ! ! D60 D(17,7,9,10) 149.8831 calculate D2E/DX2 analytically ! ! D61 D(17,7,9,18) -0.0013 calculate D2E/DX2 analytically ! ! D62 D(2,7,17,19) 71.9111 calculate D2E/DX2 analytically ! ! D63 D(2,7,17,21) -106.855 calculate D2E/DX2 analytically ! ! D64 D(8,7,17,19) -24.5311 calculate D2E/DX2 analytically ! ! D65 D(8,7,17,21) 156.7028 calculate D2E/DX2 analytically ! ! D66 D(9,7,17,19) -176.9526 calculate D2E/DX2 analytically ! ! D67 D(9,7,17,21) 4.2813 calculate D2E/DX2 analytically ! ! D68 D(3,9,18,20) -71.9095 calculate D2E/DX2 analytically ! ! D69 D(3,9,18,21) 106.857 calculate D2E/DX2 analytically ! ! D70 D(7,9,18,20) 176.9544 calculate D2E/DX2 analytically ! ! D71 D(7,9,18,21) -4.2791 calculate D2E/DX2 analytically ! ! D72 D(10,9,18,20) 24.5307 calculate D2E/DX2 analytically ! ! D73 D(10,9,18,21) -156.7028 calculate D2E/DX2 analytically ! ! D74 D(3,13,15,2) -0.0019 calculate D2E/DX2 analytically ! ! D75 D(3,13,15,16) 125.6273 calculate D2E/DX2 analytically ! ! D76 D(3,13,15,23) -118.17 calculate D2E/DX2 analytically ! ! D77 D(14,13,15,2) -125.6312 calculate D2E/DX2 analytically ! ! D78 D(14,13,15,16) -0.0021 calculate D2E/DX2 analytically ! ! D79 D(14,13,15,23) 116.2007 calculate D2E/DX2 analytically ! ! D80 D(22,13,15,2) 118.1658 calculate D2E/DX2 analytically ! ! D81 D(22,13,15,16) -116.2051 calculate D2E/DX2 analytically ! ! D82 D(22,13,15,23) -0.0024 calculate D2E/DX2 analytically ! ! D83 D(7,17,21,18) -7.0332 calculate D2E/DX2 analytically ! ! D84 D(19,17,21,18) 174.0681 calculate D2E/DX2 analytically ! ! D85 D(9,18,21,17) 7.0324 calculate D2E/DX2 analytically ! ! D86 D(20,18,21,17) -174.0686 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 -2.357295 -0.701464 -0.617263 2 6 0 -1.404425 -1.367174 0.147489 3 6 0 -1.404192 1.367377 0.147776 4 6 0 -2.357166 0.701993 -0.617125 5 1 0 -2.924389 -1.239363 -1.373673 6 1 0 -2.924157 1.240146 -1.373431 7 6 0 0.371287 -0.698888 -1.135824 8 1 0 0.052366 -1.339547 -1.944840 9 6 0 0.371440 0.699000 -1.135665 10 1 0 0.052646 1.339920 -1.944522 11 1 0 -1.282221 2.442478 0.038922 12 1 0 -1.282663 -2.442277 0.038425 13 6 0 -0.976574 0.779123 1.476268 14 1 0 -0.008974 1.183085 1.786707 15 6 0 -0.976683 -0.779268 1.476097 16 1 0 -0.009127 -1.183430 1.786413 17 6 0 1.478743 -1.138732 -0.259027 18 6 0 1.478967 1.138408 -0.258748 19 8 0 1.879696 -2.242892 -0.003649 20 8 0 1.880137 2.242424 -0.003086 21 8 0 2.051344 -0.000293 0.321106 22 1 0 -1.696605 1.140433 2.222230 23 1 0 -1.696732 -1.140642 2.222009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391394 0.000000 3 C 2.402871 2.734551 0.000000 4 C 1.403457 2.402874 1.391390 0.000000 5 H 1.087698 2.154195 3.379482 2.159391 0.000000 6 H 2.159391 3.379482 2.154194 1.087698 2.479509 7 C 2.777421 2.290557 3.011545 3.110622 3.348158 8 H 2.824194 2.549675 3.718607 3.425866 3.032711 9 C 3.110631 3.011520 2.290593 2.777441 3.830977 10 H 3.425883 3.718592 2.549675 2.824204 3.980114 11 H 3.386846 3.813157 1.087459 2.148299 4.271778 12 H 2.148300 1.087459 3.813161 3.386848 2.477153 13 C 2.912284 2.560333 1.514527 2.508839 3.998804 14 H 3.852948 3.337386 2.160253 3.394681 4.935170 15 C 2.508845 1.514529 2.560330 2.912292 3.482303 16 H 3.394679 2.160253 3.337358 3.852934 4.299771 17 C 3.877463 2.920633 3.841535 4.269742 4.543141 18 C 4.269726 3.841474 2.920667 3.877474 5.127026 19 O 4.550232 3.402231 4.882714 5.196123 5.095416 20 O 5.196106 4.882645 3.402247 4.550242 6.089730 21 O 4.561609 3.720329 3.720389 4.561627 5.400508 22 H 3.448451 3.267723 2.107218 2.947966 4.483458 23 H 2.947997 2.107224 3.267749 3.448500 3.800765 6 7 8 9 10 6 H 0.000000 7 C 3.830961 0.000000 8 H 3.980077 1.080121 0.000000 9 C 3.348183 1.397887 2.216359 0.000000 10 H 3.032731 2.216362 2.679467 1.080120 0.000000 11 H 2.477155 3.739290 4.474388 2.674689 2.632785 12 H 4.271777 2.674662 2.632803 3.739272 4.474387 13 C 3.482299 3.290026 4.153488 2.940366 3.616019 14 H 4.299770 3.496800 4.504651 2.986522 3.735033 15 C 3.998813 2.940343 3.616028 3.289986 4.153446 16 H 4.935154 2.986464 3.735024 3.496700 4.504552 17 C 5.127035 1.479424 2.217395 2.317730 3.319392 18 C 4.543167 2.317730 3.319391 1.479419 2.217394 19 O 6.089734 2.437431 2.814851 3.494427 4.465607 20 O 5.095454 3.494430 4.465610 2.437429 2.814856 21 O 5.400533 2.330938 3.305151 2.330937 3.305153 22 H 3.800737 4.351529 5.154965 3.968265 4.523439 23 H 4.483516 3.968235 4.523442 4.351504 5.154948 11 12 13 14 15 11 H 0.000000 12 H 4.884755 0.000000 13 C 2.219489 3.540975 0.000000 14 H 2.502395 4.221614 1.093530 0.000000 15 C 3.540971 2.219487 1.558391 2.209925 0.000000 16 H 4.221576 2.502409 2.209923 2.366516 1.093530 17 C 4.531750 3.068072 3.566231 3.433536 3.028033 18 C 3.068121 4.531690 3.028043 2.529793 3.566144 19 O 5.652630 3.168917 4.413730 4.302298 3.534224 20 O 3.168958 5.652561 3.534195 2.809679 4.413618 21 O 4.142392 4.142318 3.333194 2.791645 3.333130 22 H 2.575630 4.216179 1.097929 1.743444 2.181801 23 H 4.216211 2.575606 2.181801 2.904776 1.097928 16 17 18 19 20 16 H 0.000000 17 C 2.529739 0.000000 18 C 3.433371 2.277140 0.000000 19 O 2.809703 1.202144 3.414506 0.000000 20 O 4.302104 3.414504 1.202144 4.485316 0.000000 21 O 2.791501 1.400168 1.400173 2.272483 2.272485 22 H 2.904799 4.629694 4.029827 5.402902 4.354250 23 H 1.743441 4.029787 4.629610 4.354233 5.402793 21 22 23 21 O 0.000000 22 H 4.354612 0.000000 23 H 4.354527 2.281075 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 2.332842 0.701810 -0.701413 2 6 0 1.410439 1.367300 0.100006 3 6 0 1.410551 -1.367251 0.099933 4 6 0 2.332890 -0.701646 -0.701458 5 1 0 2.869942 1.239880 -1.479289 6 1 0 2.870023 -1.239629 -1.479372 7 6 0 -0.413885 0.698955 -1.113175 8 1 0 -0.126834 1.339760 -1.933926 9 6 0 -0.413862 -0.698932 -1.113198 10 1 0 -0.126775 -1.339707 -1.933959 11 1 0 1.284558 -2.442353 -0.004227 12 1 0 1.284384 2.442402 -0.004082 13 6 0 1.034992 -0.779224 1.444170 14 1 0 0.080283 -1.183349 1.792051 15 6 0 1.034904 0.779168 1.444205 16 1 0 0.080136 1.183166 1.792070 17 6 0 -1.486361 1.138545 -0.193799 18 6 0 -1.486296 -1.138596 -0.193818 19 8 0 -1.877185 2.242620 0.077169 20 8 0 -1.877057 -2.242695 0.077145 21 8 0 -2.035765 -0.000043 0.408068 22 1 0 1.783609 -1.140539 2.161437 23 1 0 1.783449 1.140536 2.161518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958686 0.8576462 0.6606271 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 814.1686554955 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= 7.72D-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 exo am1 ylc - 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) = -612.679310958 A.U. after 1 cycles NFock= 1 Conv=0.50D-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= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.26D-12 3.96D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.69D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 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 -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20909 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49411 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39701 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42319 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899074 0.538864 -0.039101 0.514810 0.370493 -0.047984 2 C 0.538864 4.979784 -0.022523 -0.039100 -0.048888 0.005577 3 C -0.039101 -0.022523 4.979780 0.538865 0.005577 -0.048888 4 C 0.514810 -0.039100 0.538865 4.899072 -0.047984 0.370493 5 H 0.370493 -0.048888 0.005577 -0.047984 0.585945 -0.006812 6 H -0.047984 0.005577 -0.048888 0.370493 -0.006812 0.585945 7 C -0.010275 0.099026 -0.016542 -0.028570 0.000789 -0.000162 8 H -0.004738 -0.010209 0.000915 -0.000017 0.000777 -0.000002 9 C -0.028570 -0.016543 0.099021 -0.010273 -0.000162 0.000789 10 H -0.000017 0.000915 -0.010207 -0.004738 -0.000002 0.000777 11 H 0.006560 0.000205 0.364986 -0.039222 -0.000125 -0.006821 12 H -0.039221 0.364986 0.000205 0.006560 -0.006821 -0.000125 13 C -0.029367 -0.033532 0.381305 -0.031818 -0.000144 0.005151 14 H 0.000809 0.001458 -0.031108 0.003525 0.000013 -0.000168 15 C -0.031818 0.381303 -0.033532 -0.029368 0.005151 -0.000144 16 H 0.003525 -0.031109 0.001458 0.000809 -0.000168 0.000013 17 C 0.000629 -0.001985 -0.000146 0.000412 -0.000021 0.000006 18 C 0.000411 -0.000147 -0.001985 0.000629 0.000006 -0.000021 19 O 0.000156 -0.000623 0.000013 0.000003 -0.000001 0.000000 20 O 0.000003 0.000013 -0.000623 0.000156 0.000000 -0.000001 21 O -0.000002 -0.001347 -0.001347 -0.000002 0.000000 0.000000 22 H 0.001710 0.001985 -0.038409 -0.006106 -0.000004 -0.000045 23 H -0.006105 -0.038408 0.001986 0.001709 -0.000045 -0.000004 7 8 9 10 11 12 1 C -0.010275 -0.004738 -0.028570 -0.000017 0.006560 -0.039221 2 C 0.099026 -0.010209 -0.016543 0.000915 0.000205 0.364986 3 C -0.016542 0.000915 0.099021 -0.010207 0.364986 0.000205 4 C -0.028570 -0.000017 -0.010273 -0.004738 -0.039222 0.006560 5 H 0.000789 0.000777 -0.000162 -0.000002 -0.000125 -0.006821 6 H -0.000162 -0.000002 0.000789 0.000777 -0.006821 -0.000125 7 C 5.385470 0.365869 0.356868 -0.031302 0.001322 -0.011801 8 H 0.365869 0.528288 -0.031303 -0.002775 -0.000033 -0.000684 9 C 0.356868 -0.031303 5.385462 0.365869 -0.011800 0.001322 10 H -0.031302 -0.002775 0.365869 0.528286 -0.000684 -0.000033 11 H 0.001322 -0.000033 -0.011800 -0.000684 0.562649 -0.000003 12 H -0.011801 -0.000684 0.001322 -0.000033 -0.000003 0.562648 13 C -0.009482 0.000096 -0.004649 0.000908 -0.045513 0.004806 14 H 0.000913 -0.000021 -0.008216 0.000148 -0.000899 -0.000129 15 C -0.004650 0.000908 -0.009482 0.000096 0.004806 -0.045513 16 H -0.008217 0.000148 0.000913 -0.000021 -0.000129 -0.000898 17 C 0.327330 -0.029702 -0.029127 0.004091 -0.000007 -0.000329 18 C -0.029128 0.004091 0.327338 -0.029702 -0.000329 -0.000007 19 O -0.074053 0.000191 0.003832 -0.000034 0.000000 0.002158 20 O 0.003832 -0.000034 -0.074053 0.000190 0.002158 0.000000 21 O -0.098224 0.002657 -0.098225 0.002657 0.000042 0.000042 22 H 0.000118 0.000005 0.001864 -0.000035 -0.000809 -0.000103 23 H 0.001864 -0.000035 0.000118 0.000005 -0.000103 -0.000810 13 14 15 16 17 18 1 C -0.029367 0.000809 -0.031818 0.003525 0.000629 0.000411 2 C -0.033532 0.001458 0.381303 -0.031109 -0.001985 -0.000147 3 C 0.381305 -0.031108 -0.033532 0.001458 -0.000146 -0.001985 4 C -0.031818 0.003525 -0.029368 0.000809 0.000412 0.000629 5 H -0.000144 0.000013 0.005151 -0.000168 -0.000021 0.000006 6 H 0.005151 -0.000168 -0.000144 0.000013 0.000006 -0.000021 7 C -0.009482 0.000913 -0.004650 -0.008217 0.327330 -0.029128 8 H 0.000096 -0.000021 0.000908 0.000148 -0.029702 0.004091 9 C -0.004649 -0.008216 -0.009482 0.000913 -0.029127 0.327338 10 H 0.000908 0.000148 0.000096 -0.000021 0.004091 -0.029702 11 H -0.045513 -0.000899 0.004806 -0.000129 -0.000007 -0.000329 12 H 0.004806 -0.000129 -0.045513 -0.000898 -0.000329 -0.000007 13 C 5.081258 0.360087 0.321512 -0.026268 0.000600 -0.004081 14 H 0.360087 0.544451 -0.026268 -0.008526 -0.000192 0.007959 15 C 0.321512 -0.026268 5.081264 0.360087 -0.004081 0.000600 16 H -0.026268 -0.008526 0.360087 0.544452 0.007960 -0.000192 17 C 0.000600 -0.000192 -0.004081 0.007960 4.324129 -0.024533 18 C -0.004081 0.007959 0.000600 -0.000192 -0.024533 4.324121 19 O 0.000024 -0.000013 -0.003706 0.004244 0.590955 -0.000008 20 O -0.003707 0.004245 0.000024 -0.000014 -0.000008 0.590953 21 O 0.001221 -0.000003 0.001221 -0.000002 0.209086 0.209089 22 H 0.376816 -0.035938 -0.032830 0.003827 -0.000058 0.000185 23 H -0.032829 0.003827 0.376815 -0.035938 0.000185 -0.000058 19 20 21 22 23 1 C 0.000156 0.000003 -0.000002 0.001710 -0.006105 2 C -0.000623 0.000013 -0.001347 0.001985 -0.038408 3 C 0.000013 -0.000623 -0.001347 -0.038409 0.001986 4 C 0.000003 0.000156 -0.000002 -0.006106 0.001709 5 H -0.000001 0.000000 0.000000 -0.000004 -0.000045 6 H 0.000000 -0.000001 0.000000 -0.000045 -0.000004 7 C -0.074053 0.003832 -0.098224 0.000118 0.001864 8 H 0.000191 -0.000034 0.002657 0.000005 -0.000035 9 C 0.003832 -0.074053 -0.098225 0.001864 0.000118 10 H -0.000034 0.000190 0.002657 -0.000035 0.000005 11 H 0.000000 0.002158 0.000042 -0.000809 -0.000103 12 H 0.002158 0.000000 0.000042 -0.000103 -0.000810 13 C 0.000024 -0.003707 0.001221 0.376816 -0.032829 14 H -0.000013 0.004245 -0.000003 -0.035938 0.003827 15 C -0.003706 0.000024 0.001221 -0.032830 0.376815 16 H 0.004244 -0.000014 -0.000002 0.003827 -0.035938 17 C 0.590955 -0.000008 0.209086 -0.000058 0.000185 18 C -0.000008 0.590953 0.209089 0.000185 -0.000058 19 O 7.998490 -0.000030 -0.063851 -0.000001 -0.000021 20 O -0.000030 7.998494 -0.063851 -0.000021 -0.000001 21 O -0.063851 -0.063851 8.376181 0.000040 0.000040 22 H -0.000001 -0.000021 0.000040 0.572292 -0.012212 23 H -0.000021 -0.000001 0.000040 -0.012212 0.572291 Mulliken charges: 1 1 C -0.099844 2 C -0.129702 3 C -0.129700 4 C -0.099845 5 H 0.142426 6 H 0.142426 7 C -0.220996 8 H 0.175609 9 C -0.220995 10 H 0.175610 11 H 0.163749 12 H 0.163750 13 C -0.312393 14 H 0.184045 15 C -0.312394 16 H 0.184046 17 C 0.624807 18 C 0.624809 19 O -0.457724 20 O -0.457726 21 O -0.475420 22 H 0.167730 23 H 0.167731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042582 2 C 0.034049 3 C 0.034049 4 C 0.042581 7 C -0.045387 9 C -0.045385 13 C 0.039383 15 C 0.039383 17 C 0.624807 18 C 0.624809 19 O -0.457724 20 O -0.457726 21 O -0.475420 APT charges: 1 1 C -0.068596 2 C 0.073240 3 C 0.073258 4 C -0.068604 5 H 0.031953 6 H 0.031953 7 C -0.129723 8 H 0.019718 9 C -0.129752 10 H 0.019724 11 H 0.003948 12 H 0.003951 13 C 0.047669 14 H 0.012523 15 C 0.047669 16 H 0.012524 17 C 1.096889 18 C 1.096898 19 O -0.700607 20 O -0.700609 21 O -0.751415 22 H -0.011306 23 H -0.011305 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036644 2 C 0.077191 3 C 0.077207 4 C -0.036652 7 C -0.110005 9 C -0.110027 13 C 0.048885 15 C 0.048889 17 C 1.096889 18 C 1.096898 19 O -0.700607 20 O -0.700609 21 O -0.751415 Electronic spatial extent (au): = 1897.9445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3052 Y= 0.0001 Z= -1.6310 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4282 YY= -81.7944 ZZ= -68.4206 XY= 0.0001 XZ= 1.7987 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0001 XZ= 1.7987 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6010 YYY= 0.0017 ZZZ= 0.8654 XYY= 26.9275 XXY= -0.0015 XXZ= -10.7806 XZZ= -0.2095 YZZ= -0.0001 YYZ= -4.0827 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9058 YYYY= -844.9270 ZZZZ= -410.9032 XXXY= 0.0027 XXXZ= -8.2061 YYYX= -0.0009 YYYZ= -0.0003 ZZZX= -4.2243 ZZZY= 0.0005 XXYY= -374.7286 XXZZ= -253.6023 YYZZ= -189.1904 XXYZ= -0.0008 YYXZ= -0.9412 ZZXY= -0.0001 N-N= 8.141686554955D+02 E-N=-3.055690388673D+03 KE= 6.071047507357D+02 Exact polarizability: 125.188 0.000 122.750 -4.415 0.000 86.867 Approx polarizability: 224.821 0.000 242.576 -7.546 0.001 134.570 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 --- -448.4461 -13.9168 -11.8009 -0.0003 0.0001 0.0004 Low frequencies --- 2.9317 53.3058 109.0904 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1573402 16.5046839 7.6597518 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 -- -448.4460 53.1913 109.0859 Red. masses -- 7.7838 4.6186 5.9093 Frc consts -- 0.9223 0.0077 0.0414 IR Inten -- 5.5127 0.4093 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.02 0.04 -0.09 -0.07 0.12 -0.09 0.05 2 6 0.33 0.09 0.18 0.10 0.04 -0.11 0.26 0.02 0.11 3 6 0.33 -0.09 0.18 -0.10 0.04 0.11 -0.26 0.02 -0.11 4 6 -0.02 -0.06 0.02 -0.04 -0.09 0.07 -0.12 -0.09 -0.05 5 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 0.21 -0.12 0.09 6 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 -0.21 -0.12 -0.09 7 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 -0.05 0.09 0.00 8 1 0.12 0.07 0.04 -0.06 0.06 0.04 0.02 0.12 0.05 9 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 0.05 0.09 0.00 10 1 0.12 -0.07 0.04 0.06 0.06 -0.04 -0.02 0.12 -0.05 11 1 0.19 -0.07 0.10 -0.17 0.04 0.21 -0.39 0.03 -0.14 12 1 0.19 0.07 0.10 0.17 0.04 -0.21 0.39 0.03 0.14 13 6 0.01 0.00 0.02 -0.10 0.19 0.05 -0.07 -0.01 -0.04 14 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 -0.07 0.06 0.04 15 6 0.01 0.00 0.02 0.10 0.19 -0.05 0.07 -0.01 0.04 16 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 0.07 0.06 -0.04 17 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 -0.08 0.03 -0.04 18 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 0.08 0.03 0.04 19 8 0.02 0.00 0.01 0.02 -0.07 0.19 -0.24 -0.01 -0.10 20 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 0.24 -0.01 0.10 21 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 -0.02 0.00 22 1 -0.11 0.03 0.17 -0.18 0.15 0.11 -0.02 -0.12 -0.15 23 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 0.02 -0.12 0.15 4 5 6 A A A Frequencies -- 135.6725 161.5934 181.6365 Red. masses -- 8.0304 6.4355 13.9068 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7008 0.2093 1.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.05 0.07 0.13 0.08 0.05 0.00 -0.03 2 6 0.15 0.00 0.03 0.19 0.14 0.17 0.06 -0.01 -0.01 3 6 0.15 0.00 0.03 -0.19 0.14 -0.17 0.06 0.01 -0.01 4 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 0.05 0.00 -0.03 5 1 0.02 0.00 -0.09 0.12 0.16 0.13 0.04 0.00 -0.04 6 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 0.04 0.00 -0.04 7 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 0.01 0.00 0.08 8 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 0.10 0.01 0.12 9 6 0.04 0.00 0.18 0.07 -0.18 0.10 0.01 0.00 0.08 10 1 0.05 0.02 0.17 -0.07 -0.22 0.08 0.10 -0.01 0.12 11 1 0.17 -0.01 0.04 -0.16 0.14 -0.17 0.05 0.01 -0.01 12 1 0.17 0.01 0.04 0.16 0.14 0.17 0.05 -0.01 -0.01 13 6 0.25 0.00 0.05 0.00 0.06 -0.06 0.11 0.00 0.00 14 1 0.26 0.01 0.10 0.06 0.05 0.07 0.11 -0.01 0.01 15 6 0.25 0.00 0.05 0.00 0.06 0.06 0.11 0.00 0.00 16 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 0.11 0.01 0.01 17 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 -0.12 0.01 -0.05 18 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 -0.12 -0.01 -0.05 19 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 0.18 0.05 0.25 20 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 0.18 -0.05 0.25 21 8 -0.14 0.00 0.01 0.00 -0.05 0.00 -0.58 0.00 -0.52 22 1 0.28 0.00 0.01 0.13 0.02 -0.22 0.12 0.00 -0.01 23 1 0.28 0.00 0.01 -0.13 0.02 0.22 0.12 0.00 -0.01 7 8 9 A A A Frequencies -- 223.4310 237.9257 364.2109 Red. masses -- 1.8670 3.7386 3.1230 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1636 3.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 2 6 0.02 -0.02 -0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 3 6 -0.02 -0.02 0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 4 6 -0.04 -0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 5 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 6 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 7 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 8 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 9 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 10 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 11 1 -0.07 -0.01 0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 12 1 0.07 -0.01 -0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 13 6 0.16 0.02 0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 14 1 0.32 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 15 6 -0.16 0.02 -0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 16 1 -0.32 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 17 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 18 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 19 8 0.00 0.01 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 20 8 0.00 0.01 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 21 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 22 1 0.41 0.22 -0.10 -0.22 0.02 -0.04 0.32 0.00 -0.15 23 1 -0.41 0.22 0.10 -0.22 -0.02 -0.04 0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 406.8908 414.2849 527.9577 Red. masses -- 9.8376 5.9033 3.6640 Frc consts -- 0.9596 0.5970 0.6017 IR Inten -- 7.9809 0.1999 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.08 0.07 0.00 0.10 0.21 0.13 0.03 2 6 0.06 0.00 0.05 -0.02 0.02 0.03 -0.01 0.01 -0.14 3 6 0.06 0.00 0.05 0.02 0.02 -0.03 0.01 0.01 0.14 4 6 -0.06 0.00 -0.08 -0.07 0.00 -0.10 -0.21 0.13 -0.03 5 1 -0.18 0.01 -0.15 0.14 0.04 0.18 0.48 0.07 0.18 6 1 -0.18 -0.01 -0.15 -0.14 0.04 -0.18 -0.48 0.07 -0.18 7 6 0.18 0.03 -0.09 0.26 0.02 0.26 0.02 0.01 -0.01 8 1 0.24 -0.01 -0.10 0.22 0.15 0.34 -0.03 -0.02 -0.06 9 6 0.18 -0.03 -0.09 -0.26 0.02 -0.26 -0.02 0.01 0.01 10 1 0.24 0.01 -0.10 -0.22 0.15 -0.34 0.03 -0.02 0.06 11 1 0.12 -0.01 0.10 -0.07 0.03 0.01 0.03 0.03 -0.07 12 1 0.12 0.01 0.10 0.07 0.03 -0.01 -0.03 0.03 0.07 13 6 -0.04 0.00 0.03 0.03 0.10 -0.04 -0.03 -0.12 0.14 14 1 -0.08 0.00 -0.08 0.07 0.06 0.00 -0.09 -0.06 0.06 15 6 -0.04 0.00 0.03 -0.03 0.10 0.04 0.03 -0.12 -0.14 16 1 -0.08 0.00 -0.08 -0.07 0.06 0.00 0.09 -0.06 -0.06 17 6 0.07 -0.02 -0.10 0.13 -0.07 0.11 0.01 -0.01 -0.02 18 6 0.07 0.02 -0.10 -0.13 -0.07 -0.11 -0.01 -0.01 0.02 19 8 -0.26 -0.23 0.26 0.03 -0.05 -0.13 0.01 -0.01 0.00 20 8 -0.26 0.23 0.26 -0.03 -0.05 0.13 -0.01 -0.01 0.00 21 8 0.21 0.00 -0.24 0.00 -0.05 0.00 0.00 -0.01 0.00 22 1 -0.12 -0.01 0.11 0.08 0.12 -0.08 -0.12 -0.08 0.26 23 1 -0.12 0.01 0.11 -0.08 0.12 0.08 0.12 -0.08 -0.26 13 14 15 A A A Frequencies -- 559.1753 592.3649 601.3759 Red. masses -- 3.5230 6.2093 4.8694 Frc consts -- 0.6490 1.2837 1.0376 IR Inten -- 0.1527 0.1999 10.0622 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.21 -0.15 0.03 0.18 -0.02 0.04 -0.07 2 6 -0.13 -0.06 0.02 -0.01 0.33 -0.02 0.05 0.02 0.01 3 6 0.13 -0.06 -0.02 -0.01 -0.33 -0.02 -0.05 0.02 -0.01 4 6 -0.06 -0.08 -0.21 -0.15 -0.03 0.18 0.02 0.04 0.07 5 1 0.21 0.04 0.39 -0.04 -0.22 0.08 -0.10 0.00 -0.16 6 1 -0.21 0.04 -0.39 -0.04 0.22 0.08 0.10 0.00 0.16 7 6 0.00 -0.06 -0.06 0.05 -0.02 0.04 0.21 -0.12 -0.04 8 1 0.04 -0.16 -0.13 0.07 0.02 0.09 0.40 -0.33 -0.13 9 6 0.00 -0.06 0.06 0.05 0.02 0.04 -0.21 -0.12 0.04 10 1 -0.04 -0.16 0.13 0.07 -0.02 0.09 -0.40 -0.33 0.13 11 1 0.00 -0.05 0.07 -0.04 -0.32 -0.09 0.04 0.01 0.00 12 1 0.00 -0.05 -0.07 -0.04 0.32 -0.09 -0.04 0.01 0.00 13 6 0.01 0.11 -0.08 0.06 -0.06 -0.20 -0.01 -0.03 0.01 14 1 -0.06 0.12 -0.27 0.10 0.04 0.03 0.03 -0.03 0.10 15 6 -0.01 0.11 0.08 0.06 0.06 -0.20 0.01 -0.02 -0.01 16 1 0.06 0.12 0.27 0.10 -0.04 0.03 -0.03 -0.03 -0.10 17 6 -0.03 0.04 -0.06 0.06 -0.07 0.05 0.15 0.11 -0.10 18 6 0.03 0.04 0.06 0.06 0.07 0.05 -0.15 0.11 0.10 19 8 -0.04 0.00 0.06 0.00 -0.09 -0.02 -0.14 -0.06 0.12 20 8 0.04 0.00 -0.06 0.00 0.09 -0.02 0.14 -0.06 -0.12 21 8 0.00 0.05 0.00 -0.04 0.00 -0.02 0.00 0.13 0.00 22 1 -0.18 0.07 0.09 0.14 0.12 -0.20 0.07 -0.01 -0.06 23 1 0.18 0.07 -0.09 0.14 -0.12 -0.20 -0.07 -0.01 0.06 16 17 18 A A A Frequencies -- 627.5825 708.7073 732.6306 Red. masses -- 9.6922 7.9175 5.8745 Frc consts -- 2.2491 2.3430 1.8578 IR Inten -- 3.0286 26.6659 5.3528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.03 -0.05 -0.04 0.01 0.04 0.01 0.02 2 6 0.02 0.13 0.01 -0.03 0.01 0.01 0.00 -0.04 -0.01 3 6 0.02 -0.13 0.01 0.03 0.01 -0.01 0.00 0.04 -0.01 4 6 -0.06 0.00 0.03 0.05 -0.04 -0.01 0.04 -0.01 0.02 5 1 0.04 -0.07 0.05 -0.07 -0.01 0.01 -0.23 -0.01 -0.18 6 1 0.04 0.07 0.05 0.07 -0.01 -0.01 -0.23 0.01 -0.18 7 6 0.00 0.05 0.06 0.13 0.35 -0.15 -0.06 -0.02 -0.07 8 1 0.25 -0.22 -0.07 -0.01 0.28 -0.26 -0.30 -0.01 -0.16 9 6 0.00 -0.05 0.06 -0.13 0.35 0.15 -0.06 0.02 -0.07 10 1 0.25 0.22 -0.07 0.01 0.28 0.26 -0.30 0.01 -0.16 11 1 0.13 -0.14 0.05 -0.16 0.04 -0.08 -0.22 0.08 -0.15 12 1 0.13 0.14 0.05 0.16 0.04 0.08 -0.22 -0.08 -0.15 13 6 0.02 -0.02 -0.07 0.01 0.00 -0.01 -0.03 -0.01 0.02 14 1 0.01 0.05 -0.03 -0.02 0.00 -0.09 0.01 -0.06 0.06 15 6 0.02 0.02 -0.07 -0.01 0.00 0.01 -0.03 0.01 0.02 16 1 0.01 -0.05 -0.03 0.02 0.00 0.09 0.01 0.06 0.06 17 6 -0.03 0.35 -0.07 0.09 -0.04 -0.28 0.28 0.07 0.28 18 6 -0.03 -0.35 -0.07 -0.09 -0.04 0.28 0.28 -0.07 0.28 19 8 -0.10 0.36 0.08 0.10 -0.17 -0.01 -0.09 0.03 -0.05 20 8 -0.10 -0.36 0.08 -0.10 -0.17 0.01 -0.09 -0.03 -0.05 21 8 0.21 0.00 -0.12 0.00 -0.11 0.00 -0.08 0.00 -0.19 22 1 0.01 0.03 -0.03 -0.06 -0.01 0.05 0.02 0.03 -0.02 23 1 0.00 -0.03 -0.03 0.06 -0.01 -0.05 0.02 -0.03 -0.02 19 20 21 A A A Frequencies -- 744.2746 764.9701 827.1881 Red. masses -- 1.1994 7.0366 1.3151 Frc consts -- 0.3915 2.4261 0.5302 IR Inten -- 54.4150 5.6999 9.2252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 -0.04 -0.03 0.03 -0.01 0.00 0.00 2 6 0.00 0.02 0.00 -0.03 0.03 -0.01 0.01 -0.06 0.03 3 6 0.00 -0.02 0.00 0.03 0.03 0.01 0.01 0.06 0.03 4 6 -0.05 0.01 -0.05 0.04 -0.03 -0.03 -0.01 0.00 0.00 5 1 0.37 0.07 0.30 0.06 0.02 0.13 0.01 0.07 0.07 6 1 0.37 -0.07 0.30 -0.06 0.02 -0.13 0.01 -0.07 0.07 7 6 -0.01 0.01 -0.02 -0.12 0.03 -0.18 -0.02 -0.02 0.01 8 1 -0.19 -0.01 -0.10 -0.30 0.07 -0.23 0.32 0.08 0.22 9 6 -0.01 -0.01 -0.02 0.12 0.03 0.18 -0.02 0.02 0.01 10 1 -0.19 0.01 -0.10 0.30 0.07 0.23 0.32 -0.08 0.22 11 1 0.38 -0.09 0.23 -0.14 0.05 -0.05 0.02 0.06 0.08 12 1 0.38 0.09 0.23 0.14 0.05 0.05 0.02 -0.06 0.08 13 6 -0.01 0.01 0.02 0.04 -0.01 0.02 -0.05 0.04 -0.06 14 1 0.02 -0.01 0.07 -0.01 -0.02 -0.14 0.15 -0.21 0.21 15 6 -0.01 -0.01 0.02 -0.04 -0.01 -0.02 -0.05 -0.04 -0.06 16 1 0.02 0.01 0.07 0.01 -0.02 0.14 0.15 0.21 0.21 17 6 0.03 0.00 0.03 0.36 0.04 0.27 0.01 0.00 0.01 18 6 0.03 0.00 0.03 -0.36 0.04 -0.27 0.01 0.00 0.01 19 8 0.00 0.00 -0.01 -0.07 -0.05 -0.07 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.07 -0.05 0.07 0.00 0.00 0.00 21 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.04 0.01 -0.03 -0.05 0.00 0.12 0.24 0.28 -0.25 23 1 0.04 -0.01 -0.03 0.05 0.00 -0.12 0.24 -0.28 -0.25 22 23 24 A A A Frequencies -- 838.1813 838.6156 873.7664 Red. masses -- 2.4910 1.6048 1.4845 Frc consts -- 1.0311 0.6650 0.6678 IR Inten -- 0.5350 0.6086 8.0499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.10 0.04 0.01 0.02 -0.01 0.04 2 6 -0.03 -0.09 0.06 0.02 -0.08 0.01 0.01 -0.02 0.04 3 6 -0.03 0.10 0.06 -0.02 -0.08 -0.01 0.01 0.02 0.04 4 6 -0.05 0.01 0.05 -0.10 0.04 -0.01 0.02 0.01 0.04 5 1 -0.02 0.04 0.11 -0.16 -0.01 -0.20 -0.28 -0.04 -0.19 6 1 -0.02 -0.04 0.11 0.16 -0.01 0.20 -0.28 0.04 -0.19 7 6 -0.01 0.00 0.00 -0.04 0.03 -0.03 0.07 0.02 -0.04 8 1 0.04 0.03 0.04 0.10 0.08 0.07 -0.35 -0.10 -0.30 9 6 -0.01 0.00 0.00 0.04 0.03 0.03 0.07 -0.02 -0.04 10 1 0.04 -0.03 0.04 -0.10 0.08 -0.07 -0.35 0.10 -0.30 11 1 -0.01 0.08 0.27 0.50 -0.17 0.26 0.17 -0.01 0.16 12 1 -0.01 -0.08 0.27 -0.50 -0.17 -0.26 0.17 0.01 0.16 13 6 0.10 0.16 -0.12 -0.03 0.03 -0.05 -0.02 0.03 -0.05 14 1 -0.08 0.42 -0.31 0.02 0.03 0.10 0.08 -0.10 0.08 15 6 0.10 -0.16 -0.12 0.03 0.03 0.05 -0.02 -0.03 -0.05 16 1 -0.08 -0.43 -0.31 -0.02 0.03 -0.10 0.08 0.10 0.08 17 6 0.02 0.00 0.02 0.04 0.02 0.00 -0.03 0.01 -0.02 18 6 0.02 0.00 0.02 -0.04 0.02 0.00 -0.03 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 21 8 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.05 0.00 0.06 22 1 -0.19 -0.13 0.04 0.07 0.04 -0.15 0.11 0.18 -0.12 23 1 -0.19 0.13 0.04 -0.07 0.04 0.15 0.11 -0.18 -0.12 25 26 27 A A A Frequencies -- 893.1474 897.7666 910.5080 Red. masses -- 3.7172 3.8675 2.6987 Frc consts -- 1.7471 1.8366 1.3182 IR Inten -- 2.8182 102.1603 17.0246 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 -0.03 -0.04 2 6 0.02 -0.01 0.03 0.00 -0.04 0.04 -0.02 0.10 -0.08 3 6 0.02 0.01 0.03 0.00 -0.04 -0.04 0.02 0.10 0.08 4 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 -0.03 0.04 5 1 -0.12 -0.01 -0.08 -0.08 0.12 0.10 0.15 -0.21 -0.10 6 1 -0.12 0.01 -0.08 0.08 0.12 -0.10 -0.15 -0.21 0.10 7 6 -0.15 -0.01 0.19 -0.01 -0.03 -0.02 0.06 -0.01 -0.02 8 1 -0.54 -0.22 -0.10 0.46 0.01 0.18 -0.16 -0.18 -0.23 9 6 -0.15 0.01 0.19 0.01 -0.03 0.02 -0.06 -0.01 0.02 10 1 -0.54 0.22 -0.10 -0.46 0.01 -0.18 0.16 -0.18 0.23 11 1 0.03 0.01 0.05 -0.09 -0.02 -0.13 -0.01 0.10 0.19 12 1 0.03 -0.01 0.05 0.09 -0.02 0.13 0.01 0.10 -0.19 13 6 -0.01 0.02 -0.03 0.01 0.01 0.11 0.02 -0.03 -0.14 14 1 0.04 -0.07 0.02 -0.06 0.12 0.04 0.09 -0.24 -0.21 15 6 -0.01 -0.02 -0.03 -0.01 0.01 -0.11 -0.02 -0.03 0.14 16 1 0.04 0.07 0.02 0.06 0.12 -0.04 -0.09 -0.24 0.21 17 6 -0.02 -0.05 -0.05 0.04 0.12 -0.04 -0.01 0.05 0.01 18 6 -0.02 0.05 -0.05 -0.04 0.12 0.04 0.01 0.05 -0.01 19 8 0.04 -0.05 -0.02 -0.01 0.10 0.00 0.00 0.06 0.00 20 8 0.04 0.05 -0.02 0.01 0.10 0.00 0.00 0.06 0.00 21 8 0.20 0.00 -0.18 0.00 -0.34 0.00 0.00 -0.17 0.00 22 1 0.05 0.10 -0.05 -0.08 0.09 0.24 0.06 -0.16 -0.24 23 1 0.05 -0.10 -0.05 0.08 0.09 -0.24 -0.06 -0.16 0.24 28 29 30 A A A Frequencies -- 957.0659 981.1366 985.6686 Red. masses -- 1.4994 1.7818 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9228 8.9332 1.2094 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.04 0.04 -0.13 0.01 -0.04 0.05 2 6 0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 -0.03 -0.06 3 6 -0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 0.03 -0.06 4 6 -0.01 0.03 -0.01 0.04 0.04 0.13 0.01 0.04 0.05 5 1 -0.12 0.11 -0.03 0.54 0.12 0.34 -0.23 -0.11 -0.16 6 1 0.12 0.11 0.03 -0.54 0.12 -0.34 -0.23 0.11 -0.16 7 6 0.08 0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 8 1 -0.42 -0.22 -0.38 0.05 0.04 0.04 0.12 0.17 0.17 9 6 -0.08 0.01 0.01 0.01 0.00 0.01 -0.03 -0.01 -0.01 10 1 0.42 -0.22 0.38 -0.05 0.04 -0.04 0.12 -0.17 0.17 11 1 -0.05 -0.06 -0.15 0.02 -0.09 -0.05 0.52 -0.06 0.10 12 1 0.05 -0.06 0.15 -0.02 -0.09 0.05 0.52 0.06 0.10 13 6 -0.04 0.02 0.02 -0.01 0.03 -0.07 0.01 -0.05 0.01 14 1 -0.01 0.11 0.18 0.03 0.04 0.05 -0.02 0.00 -0.02 15 6 0.04 0.02 -0.02 0.01 0.03 0.07 0.01 0.05 0.01 16 1 0.01 0.11 -0.18 -0.03 0.04 -0.05 -0.02 0.00 -0.02 17 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 0.01 18 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.01 19 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 22 1 0.04 0.10 -0.03 0.04 0.07 -0.12 -0.01 -0.18 -0.03 23 1 -0.04 0.10 0.03 -0.04 0.07 0.12 -0.01 0.18 -0.03 31 32 33 A A A Frequencies -- 1023.5616 1026.6430 1054.1581 Red. masses -- 1.6777 2.5313 1.8297 Frc consts -- 1.0356 1.5719 1.1980 IR Inten -- 3.3622 5.1336 5.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 2 6 -0.04 -0.08 -0.04 -0.06 0.12 -0.03 0.08 -0.02 0.06 3 6 0.04 -0.08 0.04 -0.06 -0.12 -0.03 -0.08 -0.02 -0.06 4 6 -0.08 0.06 0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 5 1 -0.19 -0.03 -0.29 -0.08 0.04 -0.24 0.05 0.00 -0.03 6 1 0.19 -0.03 0.29 -0.08 -0.04 -0.24 -0.05 0.00 0.03 7 6 -0.03 -0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 8 1 0.08 0.06 0.10 0.05 0.17 0.14 -0.20 -0.03 -0.07 9 6 0.03 -0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 10 1 -0.08 0.06 -0.10 0.05 -0.17 0.14 0.20 -0.03 0.07 11 1 -0.47 0.01 -0.29 -0.03 -0.17 0.33 0.21 -0.07 0.11 12 1 0.47 0.01 0.29 -0.03 0.17 0.33 -0.21 -0.07 -0.11 13 6 0.05 0.03 -0.07 -0.03 0.14 0.06 0.15 0.01 0.01 14 1 0.03 0.02 -0.14 -0.04 0.31 0.25 -0.04 0.12 -0.39 15 6 -0.05 0.03 0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 16 1 -0.03 0.02 0.14 -0.04 -0.31 0.25 0.04 0.12 0.39 17 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 18 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.01 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 -0.04 0.03 0.03 0.00 0.14 0.02 -0.22 -0.06 0.36 23 1 0.04 0.03 -0.03 0.00 -0.14 0.02 0.22 -0.06 -0.36 34 35 36 A A A Frequencies -- 1068.8552 1074.9407 1114.3535 Red. masses -- 1.2653 2.3385 1.7270 Frc consts -- 0.8517 1.5920 1.2635 IR Inten -- 9.0317 17.8872 0.9173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.05 0.10 -0.03 2 6 0.01 0.00 0.03 0.01 0.00 0.01 -0.05 0.01 0.06 3 6 0.01 0.00 0.03 -0.01 0.00 -0.01 -0.05 -0.01 0.06 4 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 0.05 -0.10 -0.03 5 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 -0.14 0.44 0.07 6 1 0.04 0.02 0.03 -0.01 -0.02 0.04 -0.14 -0.44 0.07 7 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 8 1 -0.29 0.56 0.23 0.60 -0.20 -0.14 0.01 -0.02 -0.01 9 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 10 1 -0.29 -0.56 0.23 -0.60 -0.20 0.14 0.01 0.02 -0.01 11 1 -0.13 0.02 -0.03 0.03 -0.01 -0.02 -0.08 -0.04 0.35 12 1 -0.13 -0.02 -0.03 -0.03 -0.01 0.02 -0.08 0.04 0.35 13 6 0.01 -0.02 -0.02 0.03 0.00 0.00 0.02 -0.11 -0.05 14 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 0.01 -0.15 -0.12 15 6 0.01 0.02 -0.02 -0.03 0.00 0.00 0.02 0.11 -0.05 16 1 0.02 0.09 -0.06 0.01 0.04 0.08 0.01 0.15 -0.12 17 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 18 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 19 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 21 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 22 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 0.01 -0.27 -0.11 23 1 -0.01 -0.06 0.03 0.05 -0.02 -0.07 0.01 0.27 -0.11 37 38 39 A A A Frequencies -- 1181.4760 1186.6440 1233.3476 Red. masses -- 1.1872 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6785 2.1337 7.9115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.01 0.02 0.01 0.00 0.02 0.01 2 6 0.05 -0.03 -0.05 0.02 0.00 -0.01 -0.04 0.01 -0.02 3 6 -0.05 -0.03 0.05 0.02 0.00 -0.01 -0.04 -0.01 -0.02 4 6 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 5 1 -0.17 0.35 0.15 -0.18 0.40 0.16 -0.08 0.19 0.07 6 1 0.17 0.35 -0.15 -0.18 -0.40 0.16 -0.08 -0.19 0.07 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 8 1 0.02 -0.02 -0.01 -0.07 0.06 0.02 0.07 -0.04 -0.02 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 10 1 -0.02 -0.02 0.01 -0.07 -0.06 0.02 0.07 0.04 -0.02 11 1 -0.28 -0.05 0.47 0.16 0.02 -0.36 0.12 -0.03 -0.05 12 1 0.28 -0.05 -0.47 0.16 -0.02 -0.36 0.12 0.03 -0.05 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.04 0.01 0.00 14 1 0.01 -0.05 -0.04 -0.05 0.27 0.19 0.06 -0.22 -0.21 15 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.04 -0.01 0.00 16 1 -0.01 -0.05 0.04 -0.05 -0.27 0.19 0.06 0.22 -0.21 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 18 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 -0.11 -0.04 0.02 0.00 -0.04 -0.11 0.43 0.36 23 1 0.00 -0.11 0.04 0.02 0.00 -0.04 -0.11 -0.43 0.36 40 41 42 A A A Frequencies -- 1267.6260 1288.9932 1317.1746 Red. masses -- 7.3458 1.0896 2.0470 Frc consts -- 6.9546 1.0667 2.0925 IR Inten -- 296.2879 1.8953 7.0167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 0.00 0.01 -0.05 0.06 0.05 2 6 0.04 -0.01 -0.04 -0.02 0.00 -0.01 0.05 0.02 -0.10 3 6 0.04 0.01 -0.04 0.02 0.00 0.01 0.05 -0.02 -0.10 4 6 -0.03 -0.02 0.01 0.00 0.00 -0.01 -0.05 -0.06 0.05 5 1 0.03 -0.03 0.02 0.02 -0.03 0.00 -0.09 0.14 0.09 6 1 0.03 0.03 0.02 -0.02 -0.03 0.00 -0.09 -0.14 0.09 7 6 0.13 -0.08 -0.10 0.00 0.00 -0.01 0.01 -0.03 0.02 8 1 0.15 -0.21 -0.21 -0.01 0.03 0.02 -0.12 0.08 0.06 9 6 0.13 0.08 -0.10 0.00 0.00 0.01 0.01 0.03 0.02 10 1 0.15 0.21 -0.21 0.01 0.03 -0.02 -0.12 -0.08 0.06 11 1 -0.10 0.02 0.08 0.00 0.01 -0.03 -0.04 -0.01 -0.01 12 1 -0.10 -0.02 0.08 0.00 0.01 0.03 -0.04 0.01 -0.01 13 6 -0.02 0.03 0.02 0.05 0.00 0.01 -0.01 0.12 0.08 14 1 0.01 -0.04 0.03 -0.07 0.43 0.15 0.08 -0.42 -0.30 15 6 -0.02 -0.03 0.02 -0.05 0.00 -0.01 -0.01 -0.12 0.08 16 1 0.01 0.04 0.03 0.07 0.43 -0.15 0.08 0.42 -0.30 17 6 -0.29 -0.17 0.28 0.00 0.00 0.00 0.02 0.02 -0.04 18 6 -0.29 0.17 0.28 0.00 0.00 0.00 0.02 -0.02 -0.04 19 8 0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 20 8 0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 21 8 0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 0.02 22 1 0.02 -0.27 -0.16 0.04 -0.48 -0.21 0.05 -0.28 -0.19 23 1 0.02 0.27 -0.16 -0.04 -0.48 0.21 0.05 0.28 -0.19 43 44 45 A A A Frequencies -- 1342.3234 1369.9645 1405.9605 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8330 1.4599 1.8572 IR Inten -- 1.3378 1.0244 2.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 -0.03 -0.02 -0.01 0.06 0.00 2 6 0.01 0.00 0.00 0.02 -0.01 -0.03 -0.04 -0.04 0.09 3 6 -0.01 0.00 0.00 -0.02 -0.01 0.03 0.04 -0.04 -0.09 4 6 -0.01 0.00 0.00 -0.02 -0.03 0.02 0.01 0.06 0.00 5 1 -0.02 0.03 0.00 -0.11 0.24 0.09 0.20 -0.38 -0.15 6 1 0.02 0.03 0.00 0.11 0.24 -0.09 -0.20 -0.38 0.15 7 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.58 0.26 0.00 -0.01 0.00 -0.02 0.00 -0.01 9 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.23 0.58 -0.26 0.00 -0.01 0.00 0.02 0.00 0.01 11 1 0.00 0.00 0.02 0.16 -0.01 -0.29 -0.20 -0.05 0.30 12 1 0.00 0.00 -0.02 -0.16 -0.01 0.29 0.20 -0.05 -0.30 13 6 0.00 0.00 0.00 -0.01 0.08 0.06 -0.03 0.05 0.09 14 1 0.01 -0.04 -0.01 0.06 -0.34 -0.23 0.01 -0.24 -0.14 15 6 0.00 0.00 0.00 0.01 0.08 -0.06 0.03 0.05 -0.09 16 1 -0.01 -0.04 0.01 -0.06 -0.34 0.23 -0.01 -0.24 0.14 17 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.03 -0.01 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 1 -0.01 0.03 0.02 0.04 -0.30 -0.18 0.05 -0.19 -0.11 23 1 0.01 0.03 -0.02 -0.04 -0.30 0.18 -0.05 -0.19 0.11 46 47 48 A A A Frequencies -- 1430.3061 1479.2860 1523.9889 Red. masses -- 2.9884 1.9503 1.1302 Frc consts -- 3.6020 2.5145 1.5466 IR Inten -- 19.7268 3.0454 8.9315 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 0.03 -0.02 -0.02 2 6 -0.01 0.06 0.07 -0.09 0.01 0.13 -0.02 0.01 0.01 3 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 0.02 0.01 -0.01 4 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 -0.03 -0.02 0.02 5 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 -0.02 0.09 0.02 6 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 0.02 0.09 -0.02 7 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 8 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 9 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 10 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 11 1 0.03 -0.03 -0.27 0.30 -0.01 -0.44 -0.02 0.01 0.03 12 1 0.03 0.03 -0.27 0.30 0.01 -0.44 0.02 0.01 -0.03 13 6 -0.01 0.07 0.01 0.01 0.04 -0.02 -0.01 -0.04 0.04 14 1 0.06 -0.20 -0.13 0.05 -0.15 -0.14 -0.25 0.22 -0.38 15 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 0.01 -0.04 -0.04 16 1 0.06 0.20 -0.13 0.05 0.15 -0.14 0.25 0.22 0.38 17 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.23 -0.16 0.00 -0.12 -0.09 0.35 0.23 -0.23 23 1 0.02 0.23 -0.16 0.00 0.12 -0.09 -0.35 0.23 0.23 49 50 51 A A A Frequencies -- 1535.6970 1557.5854 1589.4206 Red. masses -- 1.8617 1.6771 3.1815 Frc consts -- 2.5869 2.3972 4.7354 IR Inten -- 8.6108 0.7796 10.5014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 0.03 0.04 -0.13 -0.03 -0.14 0.11 0.14 2 6 0.02 -0.05 -0.02 -0.03 0.05 0.03 0.13 -0.07 -0.15 3 6 0.02 0.05 -0.02 -0.03 -0.05 0.03 -0.13 -0.07 0.15 4 6 -0.04 -0.15 0.03 0.04 0.13 -0.03 0.14 0.11 -0.14 5 1 0.12 -0.15 -0.08 -0.10 0.13 0.06 0.09 -0.42 -0.04 6 1 0.12 0.15 -0.08 -0.10 -0.13 0.06 -0.09 -0.42 0.04 7 6 0.00 0.08 0.01 0.00 -0.07 -0.01 0.01 0.00 0.00 8 1 0.04 -0.03 -0.08 -0.02 0.02 0.06 -0.02 0.01 0.00 9 6 0.00 -0.08 0.01 0.00 0.07 -0.01 -0.01 0.00 0.00 10 1 0.04 0.03 -0.08 -0.02 -0.02 0.06 0.02 0.01 0.00 11 1 0.06 0.05 -0.02 -0.04 -0.06 0.02 0.13 -0.09 -0.23 12 1 0.06 -0.05 -0.02 -0.04 0.06 0.02 -0.13 -0.09 0.23 13 6 -0.01 -0.05 0.04 -0.01 0.00 0.05 0.02 0.00 -0.02 14 1 -0.23 0.24 -0.31 -0.21 0.13 -0.42 -0.09 0.04 -0.28 15 6 -0.01 0.05 0.04 -0.01 0.00 0.05 -0.02 0.00 0.02 16 1 -0.23 -0.24 -0.31 -0.21 -0.13 -0.42 0.09 0.04 0.28 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.01 0.00 0.00 -0.01 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 1 0.31 0.26 -0.18 0.32 0.15 -0.25 0.15 0.10 -0.11 23 1 0.31 -0.26 -0.18 0.32 -0.15 -0.25 -0.15 0.10 0.11 52 53 54 A A A Frequencies -- 1846.8922 1905.2507 3035.2850 Red. masses -- 12.7125 12.5293 1.0748 Frc consts -- 25.5483 26.7967 5.8340 IR Inten -- 555.1519 253.7093 11.6366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.05 -0.03 0.03 -0.04 -0.02 0.00 0.00 0.00 8 1 -0.04 0.11 0.05 -0.06 0.12 0.03 0.00 0.00 0.00 9 6 -0.03 -0.05 0.03 0.03 0.04 -0.02 0.00 0.00 0.00 10 1 0.04 0.11 -0.05 -0.06 -0.12 0.03 0.00 0.00 0.00 11 1 0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 12 1 -0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 14 1 0.01 0.02 0.03 0.01 -0.03 -0.02 -0.11 -0.04 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 16 1 -0.01 0.02 -0.03 0.01 0.03 -0.02 0.11 -0.04 -0.02 17 6 -0.23 0.50 0.17 -0.21 0.53 0.15 0.00 0.00 0.00 18 6 0.23 0.50 -0.17 -0.21 -0.53 0.15 0.00 0.00 0.00 19 8 0.13 -0.34 -0.09 0.12 -0.32 -0.08 0.00 0.00 0.00 20 8 -0.13 -0.34 0.09 0.12 0.32 -0.08 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 22 1 -0.02 0.00 0.02 0.01 -0.02 -0.01 0.48 -0.22 0.45 23 1 0.02 0.00 -0.02 0.01 0.02 -0.01 -0.48 -0.22 -0.45 55 56 57 A A A Frequencies -- 3052.4434 3102.1826 3115.4594 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1821 6.2503 IR Inten -- 28.7439 3.3899 9.6828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.03 -0.02 0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 14 1 0.17 0.06 -0.04 0.62 0.25 -0.21 0.60 0.25 -0.21 15 6 0.03 0.02 0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 16 1 0.17 -0.06 -0.04 -0.61 0.25 0.21 0.60 -0.25 -0.21 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 1 -0.47 0.21 -0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 23 1 -0.47 -0.21 -0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 58 59 60 A A A Frequencies -- 3173.7270 3184.8070 3195.2707 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5730 IR Inten -- 1.0198 7.2292 15.7559 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.02 -0.02 0.03 -0.01 -0.01 0.02 2 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 -0.06 0.00 3 6 0.00 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 4 6 -0.03 0.03 0.04 -0.02 0.02 0.03 0.01 -0.01 -0.02 5 1 -0.32 -0.32 0.46 0.24 0.24 -0.35 0.15 0.14 -0.21 6 1 0.32 -0.32 -0.46 0.24 -0.24 -0.35 -0.15 0.14 0.21 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.01 -0.01 11 1 0.03 0.29 0.03 0.06 0.50 0.05 0.08 0.63 0.06 12 1 -0.03 0.29 -0.03 0.06 -0.50 0.05 -0.08 0.63 -0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3201.7850 3266.1813 3279.3066 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6271 6.8491 6.9619 IR Inten -- 13.3745 1.4660 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.25 -0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.20 -0.42 0.53 -0.20 -0.42 0.53 9 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 0.20 -0.42 -0.53 -0.20 0.42 0.53 11 1 0.06 0.48 0.05 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.06 -0.48 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.01 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.146732104.295772731.86084 X 1.00000 0.00000 0.00015 Y 0.00000 1.00000 0.00000 Z -0.00015 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19587 0.85765 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.5 (Joules/Mol) 113.76661 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 156.95 195.20 232.50 261.33 (Kelvin) 321.47 342.32 524.02 585.42 596.06 759.61 804.53 852.28 865.24 902.95 1019.67 1054.09 1070.84 1100.62 1190.14 1205.95 1206.58 1257.15 1285.04 1291.68 1310.02 1377.00 1411.63 1418.16 1472.67 1477.11 1516.70 1537.84 1546.60 1603.30 1699.88 1707.31 1774.51 1823.83 1854.57 1895.12 1931.30 1971.07 2022.86 2057.89 2128.36 2192.68 2209.52 2241.02 2286.82 2657.26 2741.23 4367.09 4391.78 4463.34 4482.45 4566.28 4582.22 4597.28 4606.65 4699.30 4718.18 Zero-point correction= 0.181299 (Hartree/Particle) Thermal correction to Energy= 0.191650 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498012 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.485 34.844 28.095 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.613 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192118D-66 -66.716433 -153.620264 Total V=0 0.473122D+17 16.674973 38.395545 Vib (Bot) 0.195100D-80 -80.709743 -185.841052 Vib (Bot) 1 0.388517D+01 0.589410 1.357167 Vib (Bot) 2 0.187789D+01 0.273670 0.630150 Vib (Bot) 3 0.150045D+01 0.176221 0.405764 Vib (Bot) 4 0.125046D+01 0.097070 0.223511 Vib (Bot) 5 0.110516D+01 0.043424 0.099988 Vib (Bot) 6 0.884019D+00 -0.053538 -0.123276 Vib (Bot) 7 0.824903D+00 -0.083597 -0.192490 Vib (Bot) 8 0.501838D+00 -0.299437 -0.689479 Vib (Bot) 9 0.435824D+00 -0.360689 -0.830516 Vib (Bot) 10 0.425681D+00 -0.370915 -0.854064 Vib (Bot) 11 0.303496D+00 -0.517847 -1.192387 Vib (Bot) 12 0.278173D+00 -0.555686 -1.279514 Vib (Bot) 13 0.254051D+00 -0.595078 -1.370219 Vib (Bot) 14 0.247945D+00 -0.605644 -1.394547 Vib (V=0) 0.480466D+03 2.681663 6.174757 Vib (V=0) 1 0.441721D+01 0.645148 1.485508 Vib (V=0) 2 0.244332D+01 0.387980 0.893356 Vib (V=0) 3 0.208156D+01 0.318390 0.733120 Vib (V=0) 4 0.184672D+01 0.266401 0.613410 Vib (V=0) 5 0.171300D+01 0.233758 0.538247 Vib (V=0) 6 0.151562D+01 0.180591 0.415827 Vib (V=0) 7 0.146461D+01 0.165721 0.381586 Vib (V=0) 8 0.120841D+01 0.082213 0.189303 Vib (V=0) 9 0.116328D+01 0.065685 0.151245 Vib (V=0) 10 0.115666D+01 0.063206 0.145538 Vib (V=0) 11 0.108490D+01 0.035390 0.081489 Vib (V=0) 12 0.107217D+01 0.030264 0.069686 Vib (V=0) 13 0.106084D+01 0.025650 0.059062 Vib (V=0) 14 0.105810D+01 0.024527 0.056476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105437D+07 6.022995 13.868458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002761 0.000007293 -0.000005922 2 6 -0.000006971 0.000001031 0.000003817 3 6 -0.000005555 -0.000000544 0.000003607 4 6 -0.000003839 -0.000007817 -0.000006132 5 1 -0.000002016 -0.000001615 -0.000000762 6 1 -0.000002010 0.000001539 -0.000000751 7 6 0.000009184 -0.000008261 -0.000001115 8 1 0.000005931 0.000004792 -0.000002274 9 6 0.000007225 0.000008180 -0.000000492 10 1 0.000006107 -0.000004732 -0.000002915 11 1 0.000005018 0.000001305 -0.000000977 12 1 0.000005413 -0.000001175 -0.000001292 13 6 -0.000000511 0.000000189 0.000000174 14 1 -0.000003721 -0.000003488 -0.000003117 15 6 0.000000020 -0.000000170 0.000000037 16 1 -0.000003903 0.000003295 -0.000002591 17 6 -0.000008612 -0.000012107 0.000004163 18 6 -0.000006682 0.000012138 0.000005067 19 8 -0.000001340 0.000005748 0.000009442 20 8 -0.000001624 -0.000006172 0.000009210 21 8 0.000014939 0.000000564 -0.000008693 22 1 -0.000001893 0.000000955 0.000000867 23 1 -0.000002400 -0.000000950 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014939 RMS 0.000005223 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008392 RMS 0.000002923 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 --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02284 0.02597 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05816 Eigenvalues --- 0.06218 0.07299 0.07360 0.08268 0.08858 Eigenvalues --- 0.09445 0.10768 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23429 Eigenvalues --- 0.24004 0.25083 0.25556 0.26361 0.27710 Eigenvalues --- 0.28980 0.32630 0.33004 0.33404 0.34284 Eigenvalues --- 0.34288 0.34508 0.35676 0.35822 0.35945 Eigenvalues --- 0.35995 0.37651 0.37710 0.40605 0.41701 Eigenvalues --- 0.44486 0.90754 0.91720 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D3 1 0.56493 0.56492 0.14568 -0.14568 -0.13616 D33 D20 D45 D6 D34 1 0.13616 0.12923 -0.12923 -0.12453 0.12453 Angle between quadratic step and forces= 56.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011858 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R2 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R4 4.32853 0.00001 0.00000 0.00002 0.00002 4.32855 R5 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R6 2.86204 0.00000 0.00000 0.00000 0.00000 2.86205 R7 2.62935 0.00001 0.00000 0.00003 0.00003 2.62938 R8 4.32859 0.00001 0.00000 -0.00004 -0.00004 4.32855 R9 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R10 2.86204 0.00000 0.00000 0.00000 0.00000 2.86205 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R13 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R14 2.79571 0.00000 0.00000 0.00000 0.00000 2.79571 R15 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R16 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R17 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R18 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R19 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R20 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R21 2.07478 0.00000 0.00000 0.00000 0.00000 2.07479 R22 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R23 2.64593 0.00000 0.00000 0.00001 0.00001 2.64595 R24 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R25 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 A1 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A2 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A3 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A4 1.65427 0.00001 0.00000 0.00011 0.00011 1.65437 A5 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A6 2.08271 0.00000 0.00000 -0.00002 -0.00002 2.08270 A7 1.71676 0.00000 0.00000 -0.00007 -0.00007 1.71669 A8 1.73076 -0.00001 0.00000 -0.00004 -0.00004 1.73072 A9 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A10 1.65426 0.00001 0.00000 0.00011 0.00011 1.65437 A11 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A12 2.08271 0.00000 0.00000 -0.00002 -0.00002 2.08270 A13 1.71676 0.00000 0.00000 -0.00006 -0.00006 1.71670 A14 1.73076 -0.00001 0.00000 -0.00004 -0.00004 1.73072 A15 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A16 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A17 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A18 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A19 1.58849 0.00000 0.00000 0.00007 0.00007 1.58856 A20 1.86688 0.00000 0.00000 -0.00001 -0.00001 1.86687 A21 1.73304 0.00000 0.00000 -0.00001 -0.00001 1.73302 A22 2.20589 0.00000 0.00000 -0.00006 -0.00006 2.20583 A23 2.08127 0.00000 0.00000 0.00002 0.00002 2.08129 A24 1.87251 0.00000 0.00000 0.00001 0.00001 1.87252 A25 1.86687 0.00000 0.00000 -0.00001 -0.00001 1.86687 A26 1.58845 0.00000 0.00000 0.00010 0.00010 1.58856 A27 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A28 2.20590 0.00000 0.00000 -0.00007 -0.00007 2.20583 A29 1.87252 0.00000 0.00000 0.00001 0.00001 1.87252 A30 2.08127 0.00000 0.00000 0.00002 0.00002 2.08129 A31 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A32 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A33 1.85770 0.00000 0.00000 0.00003 0.00003 1.85773 A34 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A35 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A36 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A37 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A38 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A39 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A40 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A41 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A42 1.83987 0.00000 0.00000 0.00001 0.00001 1.83987 A43 2.27661 0.00001 0.00000 0.00004 0.00004 2.27664 A44 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A45 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A46 2.27661 0.00001 0.00000 0.00003 0.00003 2.27664 A47 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A48 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A49 1.89914 0.00000 0.00000 0.00005 0.00005 1.89919 D1 -1.18210 0.00000 0.00000 0.00005 0.00005 -1.18205 D2 -2.97015 0.00000 0.00000 0.00006 0.00006 -2.97008 D3 0.62114 0.00000 0.00000 0.00006 0.00006 0.62120 D4 1.70696 0.00000 0.00000 0.00016 0.00016 1.70712 D5 -0.08108 0.00000 0.00000 0.00017 0.00017 -0.08092 D6 -2.77299 0.00000 0.00000 0.00017 0.00017 -2.77282 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.89043 0.00000 0.00000 0.00011 0.00011 2.89053 D9 -2.89045 0.00000 0.00000 -0.00008 -0.00008 -2.89053 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -1.23154 0.00000 0.00000 -0.00001 -0.00001 -1.23156 D12 1.01533 0.00000 0.00000 -0.00005 -0.00005 1.01528 D13 2.95948 0.00000 0.00000 -0.00005 -0.00005 2.95943 D14 0.87901 0.00000 0.00000 0.00003 0.00003 0.87905 D15 3.12589 0.00000 0.00000 -0.00001 -0.00001 3.12588 D16 -1.21315 0.00000 0.00000 0.00000 0.00000 -1.21315 D17 2.94401 0.00000 0.00000 -0.00001 -0.00001 2.94400 D18 -1.09230 0.00000 0.00000 -0.00005 -0.00005 -1.09235 D19 0.85185 0.00000 0.00000 -0.00005 -0.00005 0.85180 D20 -0.58783 0.00000 0.00000 -0.00009 -0.00009 -0.58792 D21 -2.78863 0.00000 0.00000 -0.00004 -0.00004 -2.78868 D22 1.50273 0.00000 0.00000 -0.00005 -0.00005 1.50268 D23 1.17161 0.00000 0.00000 0.00001 0.00001 1.17162 D24 -1.02919 0.00001 0.00000 0.00005 0.00005 -1.02914 D25 -3.02101 0.00000 0.00000 0.00004 0.00004 -3.02097 D26 2.98803 0.00000 0.00000 -0.00010 -0.00010 2.98793 D27 0.78723 0.00000 0.00000 -0.00006 -0.00006 0.78717 D28 -1.20459 0.00000 0.00000 -0.00007 -0.00007 -1.20466 D29 1.18210 0.00000 0.00000 -0.00005 -0.00005 1.18205 D30 -1.70697 0.00000 0.00000 -0.00015 -0.00015 -1.70712 D31 2.97014 0.00000 0.00000 -0.00005 -0.00005 2.97008 D32 0.08106 0.00000 0.00000 -0.00014 -0.00014 0.08092 D33 -0.62113 0.00000 0.00000 -0.00007 -0.00007 -0.62120 D34 2.77298 0.00000 0.00000 -0.00016 -0.00016 2.77282 D35 -1.01528 0.00000 0.00000 0.00001 0.00001 -1.01528 D36 1.23159 0.00000 0.00000 -0.00003 -0.00003 1.23156 D37 -2.95944 0.00000 0.00000 0.00001 0.00001 -2.95943 D38 -3.12584 0.00000 0.00000 -0.00004 -0.00004 -3.12588 D39 -0.87897 0.00000 0.00000 -0.00007 -0.00007 -0.87904 D40 1.21319 0.00000 0.00000 -0.00003 -0.00003 1.21315 D41 1.09234 0.00000 0.00000 0.00001 0.00001 1.09235 D42 -2.94397 0.00000 0.00000 -0.00002 -0.00002 -2.94400 D43 -0.85181 0.00000 0.00000 0.00001 0.00001 -0.85180 D44 2.78868 0.00000 0.00000 -0.00001 -0.00001 2.78867 D45 0.58788 0.00000 0.00000 0.00004 0.00004 0.58791 D46 -1.50268 0.00000 0.00000 0.00000 0.00000 -1.50268 D47 1.02925 -0.00001 0.00000 -0.00011 -0.00011 1.02914 D48 -1.17155 0.00000 0.00000 -0.00007 -0.00007 -1.17162 D49 3.02107 0.00000 0.00000 -0.00011 -0.00011 3.02097 D50 -0.78716 0.00000 0.00000 -0.00001 -0.00001 -0.78717 D51 -2.98796 0.00000 0.00000 0.00003 0.00003 -2.98793 D52 1.20466 0.00000 0.00000 -0.00001 -0.00001 1.20466 D53 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D54 -1.82117 0.00000 0.00000 -0.00007 -0.00007 -1.82124 D55 1.84604 0.00000 0.00000 0.00001 0.00001 1.84605 D56 1.82116 0.00000 0.00000 0.00008 0.00008 1.82124 D57 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 -2.61596 0.00000 0.00000 0.00006 0.00006 -2.61590 D59 -1.84609 0.00000 0.00000 0.00004 0.00004 -1.84605 D60 2.61595 0.00000 0.00000 -0.00006 -0.00006 2.61590 D61 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D62 1.25509 0.00000 0.00000 -0.00030 -0.00030 1.25479 D63 -1.86497 0.00000 0.00000 -0.00026 -0.00026 -1.86523 D64 -0.42815 0.00000 0.00000 -0.00038 -0.00038 -0.42852 D65 2.73498 0.00000 0.00000 -0.00034 -0.00034 2.73464 D66 -3.08841 0.00000 0.00000 -0.00031 -0.00031 -3.08872 D67 0.07472 0.00000 0.00000 -0.00027 -0.00027 0.07445 D68 -1.25506 0.00000 0.00000 0.00027 0.00027 -1.25479 D69 1.86501 0.00000 0.00000 0.00023 0.00023 1.86523 D70 3.08844 0.00000 0.00000 0.00028 0.00028 3.08872 D71 -0.07468 0.00000 0.00000 0.00024 0.00024 -0.07445 D72 0.42814 0.00000 0.00000 0.00038 0.00038 0.42852 D73 -2.73498 0.00000 0.00000 0.00034 0.00034 -2.73464 D74 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D75 2.19261 0.00000 0.00000 -0.00001 -0.00001 2.19260 D76 -2.06246 0.00000 0.00000 0.00000 0.00000 -2.06246 D77 -2.19268 0.00000 0.00000 0.00008 0.00008 -2.19259 D78 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D79 2.02808 0.00000 0.00000 0.00005 0.00005 2.02813 D80 2.06238 0.00000 0.00000 0.00008 0.00008 2.06246 D81 -2.02816 0.00000 0.00000 0.00004 0.00004 -2.02813 D82 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D83 -0.12275 0.00001 0.00000 0.00043 0.00043 -0.12233 D84 3.03806 0.00000 0.00000 0.00046 0.00046 3.03852 D85 0.12274 -0.00001 0.00000 -0.00041 -0.00041 0.12233 D86 -3.03807 0.00000 0.00000 -0.00045 -0.00045 -3.03852 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.554419D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4035 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2906 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5145 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2906 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5145 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3979 -DE/DX = 0.0 ! ! R14 R(7,17) 1.4794 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0801 -DE/DX = 0.0 ! ! R16 R(9,18) 1.4794 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R18 R(13,15) 1.5584 -DE/DX = 0.0 ! ! R19 R(13,22) 1.0979 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0935 -DE/DX = 0.0 ! ! R21 R(15,23) 1.0979 -DE/DX = 0.0 ! ! R22 R(17,19) 1.2021 -DE/DX = 0.0 ! ! R23 R(17,21) 1.4002 -DE/DX = 0.0 ! ! R24 R(18,20) 1.2021 -DE/DX = 0.0 ! ! R25 R(18,21) 1.4002 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5765 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1767 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6464 -DE/DX = 0.0 ! ! A4 A(1,2,7) 94.7826 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6413 -DE/DX = 0.0 ! ! A6 A(1,2,15) 119.3307 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.3633 -DE/DX = 0.0 ! ! A8 A(7,2,15) 99.1655 -DE/DX = 0.0 ! ! A9 A(12,2,15) 116.1118 -DE/DX = 0.0 ! ! A10 A(4,3,9) 94.7821 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.6416 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.3307 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.363 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.1652 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.1121 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5765 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6465 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1769 -DE/DX = 0.0 ! ! A19 A(2,7,8) 91.0136 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.9644 -DE/DX = 0.0 ! ! A21 A(2,7,17) 99.2957 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.3883 -DE/DX = 0.0 ! ! A23 A(8,7,17) 119.2478 -DE/DX = 0.0 ! ! A24 A(9,7,17) 107.287 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.964 -DE/DX = 0.0 ! ! A26 A(3,9,10) 91.0117 -DE/DX = 0.0 ! ! A27 A(3,9,18) 99.296 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.3888 -DE/DX = 0.0 ! ! A29 A(7,9,18) 107.2873 -DE/DX = 0.0 ! ! A30 A(10,9,18) 119.2482 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.8158 -DE/DX = 0.0 ! ! A32 A(3,13,15) 112.8483 -DE/DX = 0.0 ! ! A33 A(3,13,22) 106.4386 -DE/DX = 0.0 ! ! A34 A(14,13,15) 111.685 -DE/DX = 0.0 ! ! A35 A(14,13,22) 105.4168 -DE/DX = 0.0 ! ! A36 A(15,13,22) 109.2149 -DE/DX = 0.0 ! ! A37 A(2,15,13) 112.8483 -DE/DX = 0.0 ! ! A38 A(2,15,16) 110.8156 -DE/DX = 0.0 ! ! A39 A(2,15,23) 106.439 -DE/DX = 0.0 ! ! A40 A(13,15,16) 111.6849 -DE/DX = 0.0 ! ! A41 A(13,15,23) 109.2149 -DE/DX = 0.0 ! ! A42 A(16,15,23) 105.4166 -DE/DX = 0.0 ! ! A43 A(7,17,19) 130.4399 -DE/DX = 0.0 ! ! A44 A(7,17,21) 108.0565 -DE/DX = 0.0 ! ! A45 A(19,17,21) 121.4924 -DE/DX = 0.0 ! ! A46 A(9,18,20) 130.4402 -DE/DX = 0.0 ! ! A47 A(9,18,21) 108.0565 -DE/DX = 0.0 ! ! A48 A(20,18,21) 121.4921 -DE/DX = 0.0 ! ! A49 A(17,21,18) 108.8127 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.7295 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.1768 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 35.5886 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 97.8015 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -4.6458 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -158.8804 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0011 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6092 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6106 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -70.5623 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 58.174 -DE/DX = 0.0 ! ! D13 D(1,2,7,17) 169.5658 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.3637 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.1001 -DE/DX = 0.0 ! ! D16 D(12,2,7,17) -69.5082 -DE/DX = 0.0 ! ! D17 D(15,2,7,8) 168.6794 -DE/DX = 0.0 ! ! D18 D(15,2,7,9) -62.5843 -DE/DX = 0.0 ! ! D19 D(15,2,7,17) 48.8074 -DE/DX = 0.0 ! ! D20 D(1,2,15,13) -33.6803 -DE/DX = 0.0 ! ! D21 D(1,2,15,16) -159.777 -DE/DX = 0.0 ! ! D22 D(1,2,15,23) 86.1003 -DE/DX = 0.0 ! ! D23 D(7,2,15,13) 67.1283 -DE/DX = 0.0 ! ! D24 D(7,2,15,16) -58.9684 -DE/DX = 0.0 ! ! D25 D(7,2,15,23) -173.0912 -DE/DX = 0.0 ! ! D26 D(12,2,15,13) 171.2015 -DE/DX = 0.0 ! ! D27 D(12,2,15,16) 45.1047 -DE/DX = 0.0 ! ! D28 D(12,2,15,23) -69.018 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 67.7295 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -97.8023 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 170.1762 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.6444 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.588 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 158.8802 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -58.1714 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 70.5646 -DE/DX = 0.0 ! ! D37 D(4,3,9,18) -169.5634 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.0975 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.3615 -DE/DX = 0.0 ! ! D40 D(11,3,9,18) 69.5104 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.5867 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -168.6773 -DE/DX = 0.0 ! ! D43 D(13,3,9,18) -48.8054 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 159.7798 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) 33.6828 -DE/DX = 0.0 ! ! D46 D(4,3,13,22) -86.0974 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 58.9719 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) -67.125 -DE/DX = 0.0 ! ! D49 D(9,3,13,22) 173.0948 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.1008 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) -171.1978 -DE/DX = 0.0 ! ! D52 D(11,3,13,22) 69.022 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0015 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -104.3452 -DE/DX = 0.0 ! ! D55 D(2,7,9,18) 105.7704 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 104.3447 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0011 -DE/DX = 0.0 ! ! D58 D(8,7,9,18) -149.8833 -DE/DX = 0.0 ! ! D59 D(17,7,9,3) -105.7732 -DE/DX = 0.0 ! ! D60 D(17,7,9,10) 149.8831 -DE/DX = 0.0 ! ! D61 D(17,7,9,18) -0.0013 -DE/DX = 0.0 ! ! D62 D(2,7,17,19) 71.9111 -DE/DX = 0.0 ! ! D63 D(2,7,17,21) -106.855 -DE/DX = 0.0 ! ! D64 D(8,7,17,19) -24.5311 -DE/DX = 0.0 ! ! D65 D(8,7,17,21) 156.7028 -DE/DX = 0.0 ! ! D66 D(9,7,17,19) -176.9526 -DE/DX = 0.0 ! ! D67 D(9,7,17,21) 4.2813 -DE/DX = 0.0 ! ! D68 D(3,9,18,20) -71.9095 -DE/DX = 0.0 ! ! D69 D(3,9,18,21) 106.857 -DE/DX = 0.0 ! ! D70 D(7,9,18,20) 176.9544 -DE/DX = 0.0 ! ! D71 D(7,9,18,21) -4.2791 -DE/DX = 0.0 ! ! D72 D(10,9,18,20) 24.5307 -DE/DX = 0.0 ! ! D73 D(10,9,18,21) -156.7028 -DE/DX = 0.0 ! ! D74 D(3,13,15,2) -0.0019 -DE/DX = 0.0 ! ! D75 D(3,13,15,16) 125.6273 -DE/DX = 0.0 ! ! D76 D(3,13,15,23) -118.17 -DE/DX = 0.0 ! ! D77 D(14,13,15,2) -125.6312 -DE/DX = 0.0 ! ! D78 D(14,13,15,16) -0.0021 -DE/DX = 0.0 ! ! D79 D(14,13,15,23) 116.2007 -DE/DX = 0.0 ! ! D80 D(22,13,15,2) 118.1658 -DE/DX = 0.0 ! ! D81 D(22,13,15,16) -116.2051 -DE/DX = 0.0 ! ! D82 D(22,13,15,23) -0.0024 -DE/DX = 0.0 ! ! D83 D(7,17,21,18) -7.0332 -DE/DX = 0.0 ! ! D84 D(19,17,21,18) 174.0681 -DE/DX = 0.0 ! ! D85 D(9,18,21,17) 7.0324 -DE/DX = 0.0 ! ! D86 D(20,18,21,17) -174.0686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RB3LYP|6-31G(d)|C10H10O3|YLC11|20- Mar-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.3572946659,-0.7014635524,-0. 6172632547|C,-1.404425416,-1.367174031,0.1474888271|C,-1.4041922584,1. 3673772998,0.1477755384|C,-2.3571659443,0.7019932618,-0.6171245243|H,- 2.9243891181,-1.2393626869,-1.3736726295|H,-2.9241572877,1.240146234,- 1.3734308541|C,0.3712866049,-0.6988877442,-1.1358239491|H,0.0523656816 ,-1.3395472725,-1.9448396582|C,0.3714395223,0.6989995097,-1.1356645474 |H,0.0526460735,1.3399198893,-1.9445224378|H,-1.2822212043,2.442477770 6,0.038921563|H,-1.2826626546,-2.4422770474,0.0384249569|C,-0.97657436 5,0.7791232782,1.476268018|H,-0.0089741822,1.1830853639,1.786707443|C, 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087,0.00000240,0.00000095,-0.00000065|||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 14 minutes 28.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 11:11:37 2014.