Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7868. 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 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\EXOOPTIMIZATION_2.chk Default route: MaxDisk=10GB ----------------------------------------------- # opt=(calcfc,ts,noeigen) am1 geom=connectivity ----------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 2.30667 0.69792 -0.66372 C 1.37081 1.3554 0.13389 C -0.29204 0.70496 -1.09993 C -0.29215 -0.70514 -1.09984 C 1.37034 -1.35559 0.13458 C 2.30643 -0.69884 -0.66337 H 1.21222 2.44124 0.03015 H 2.91521 1.25394 -1.39132 H 0.06601 -1.34716 -1.90808 H 1.21131 -2.44141 0.03137 H 2.91477 -1.25545 -1.39068 H 0.06602 1.34679 -1.90837 C 0.96603 0.76136 1.43876 H 1.69317 1.13098 2.21523 H -0.04464 1.14651 1.74469 C 0.96573 -0.76072 1.43913 H 1.69265 -1.13026 2.21584 H -0.04513 -1.14531 1.74517 O -2.07719 0.00016 0.27404 C -1.42518 -1.13974 -0.23839 C -1.42494 1.13988 -0.23847 O -1.88615 -2.21865 0.09804 O -1.88563 2.2189 0.09793 Add virtual bond connecting atoms C3 and C2 Dist= 4.10D+00. Add virtual bond connecting atoms C4 and C5 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.1023 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4101 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0926 calculate D2E/DX2 analytically ! ! R9 R(3,21) 1.4882 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.1704 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(4,20) 1.4882 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3944 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.1023 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.4898 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1262 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.124 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5221 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1262 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.124 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.116 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.7681 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.3954 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 92.7355 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4791 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 119.6938 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 97.5563 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 99.8032 calculate D2E/DX2 analytically ! ! A9 A(7,2,13) 115.8587 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.4407 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 89.6282 calculate D2E/DX2 analytically ! ! A12 A(2,3,21) 99.5893 calculate D2E/DX2 analytically ! ! A13 A(4,3,12) 125.9818 calculate D2E/DX2 analytically ! ! A14 A(4,3,21) 106.9863 calculate D2E/DX2 analytically ! ! A15 A(12,3,21) 120.4053 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 107.4372 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 125.9826 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 106.9856 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 89.6297 calculate D2E/DX2 analytically ! ! A20 A(5,4,20) 99.5804 calculate D2E/DX2 analytically ! ! A21 A(9,4,20) 120.4106 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 92.7282 calculate D2E/DX2 analytically ! ! A23 A(4,5,10) 97.5531 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 99.8074 calculate D2E/DX2 analytically ! ! A25 A(6,5,10) 120.4806 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 119.6944 calculate D2E/DX2 analytically ! ! A27 A(10,5,16) 115.8592 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.1156 calculate D2E/DX2 analytically ! ! A29 A(1,6,11) 120.3966 calculate D2E/DX2 analytically ! ! A30 A(5,6,11) 120.7676 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 107.314 calculate D2E/DX2 analytically ! ! A32 A(2,13,15) 110.2471 calculate D2E/DX2 analytically ! ! A33 A(2,13,16) 113.5163 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.2868 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.1578 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.024 calculate D2E/DX2 analytically ! ! A37 A(5,16,13) 113.5179 calculate D2E/DX2 analytically ! ! A38 A(5,16,17) 107.3141 calculate D2E/DX2 analytically ! ! A39 A(5,16,18) 110.2461 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.1579 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.0233 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.2865 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 107.9166 calculate D2E/DX2 analytically ! ! A44 A(4,20,19) 109.0517 calculate D2E/DX2 analytically ! ! A45 A(4,20,22) 134.8489 calculate D2E/DX2 analytically ! ! A46 A(19,20,22) 116.0992 calculate D2E/DX2 analytically ! ! A47 A(3,21,19) 109.0511 calculate D2E/DX2 analytically ! ! A48 A(3,21,23) 134.8491 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 116.0997 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -68.5493 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -168.9703 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 34.3638 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 101.7641 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,7) 1.343 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,13) -155.3228 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,11) 170.3514 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -170.3518 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,11) 0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 59.3551 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -68.5108 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,21) 170.6787 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,4) -179.4073 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,12) 52.7269 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,21) -68.0836 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) -61.411 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,12) 170.7232 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,21) 49.9127 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 87.8144 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,15) -156.8393 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,16) -32.885 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,14) -173.3103 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,15) -57.9639 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,16) 65.9904 calculate D2E/DX2 analytically ! ! D26 D(7,2,13,14) -69.8928 calculate D2E/DX2 analytically ! ! D27 D(7,2,13,15) 45.4536 calculate D2E/DX2 analytically ! ! D28 D(7,2,13,16) 169.4079 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0153 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,9) -102.6752 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) 106.1768 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) 102.7063 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,9) 0.0158 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,20) -151.1321 calculate D2E/DX2 analytically ! ! D35 D(21,3,4,5) -106.158 calculate D2E/DX2 analytically ! ! D36 D(21,3,4,9) 151.1515 calculate D2E/DX2 analytically ! ! D37 D(21,3,4,20) 0.0035 calculate D2E/DX2 analytically ! ! D38 D(2,3,21,19) -111.1151 calculate D2E/DX2 analytically ! ! D39 D(2,3,21,23) 69.0521 calculate D2E/DX2 analytically ! ! D40 D(4,3,21,19) 0.5659 calculate D2E/DX2 analytically ! ! D41 D(4,3,21,23) -179.2669 calculate D2E/DX2 analytically ! ! D42 D(12,3,21,19) 153.6344 calculate D2E/DX2 analytically ! ! D43 D(12,3,21,23) -26.1984 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,6) -59.3825 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,10) 179.3801 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,16) 61.3832 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,6) 68.4839 calculate D2E/DX2 analytically ! ! D48 D(9,4,5,10) -52.7535 calculate D2E/DX2 analytically ! ! D49 D(9,4,5,16) -170.7504 calculate D2E/DX2 analytically ! ! D50 D(20,4,5,6) -170.7008 calculate D2E/DX2 analytically ! ! D51 D(20,4,5,10) 68.0619 calculate D2E/DX2 analytically ! ! D52 D(20,4,5,16) -49.9351 calculate D2E/DX2 analytically ! ! D53 D(3,4,20,19) -0.5719 calculate D2E/DX2 analytically ! ! D54 D(3,4,20,22) 179.2592 calculate D2E/DX2 analytically ! ! D55 D(5,4,20,19) 111.1015 calculate D2E/DX2 analytically ! ! D56 D(5,4,20,22) -69.0674 calculate D2E/DX2 analytically ! ! D57 D(9,4,20,19) -153.6505 calculate D2E/DX2 analytically ! ! D58 D(9,4,20,22) 26.1806 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,1) 68.5535 calculate D2E/DX2 analytically ! ! D60 D(4,5,6,11) -101.7615 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,1) 168.9665 calculate D2E/DX2 analytically ! ! D62 D(10,5,6,11) -1.3484 calculate D2E/DX2 analytically ! ! D63 D(16,5,6,1) -34.3602 calculate D2E/DX2 analytically ! ! D64 D(16,5,6,11) 155.3248 calculate D2E/DX2 analytically ! ! D65 D(4,5,16,13) -65.9905 calculate D2E/DX2 analytically ! ! D66 D(4,5,16,17) 173.309 calculate D2E/DX2 analytically ! ! D67 D(4,5,16,18) 57.9634 calculate D2E/DX2 analytically ! ! D68 D(6,5,16,13) 32.8789 calculate D2E/DX2 analytically ! ! D69 D(6,5,16,17) -87.8216 calculate D2E/DX2 analytically ! ! D70 D(6,5,16,18) 156.8328 calculate D2E/DX2 analytically ! ! D71 D(10,5,16,13) -169.4066 calculate D2E/DX2 analytically ! ! D72 D(10,5,16,17) 69.8928 calculate D2E/DX2 analytically ! ! D73 D(10,5,16,18) -45.4528 calculate D2E/DX2 analytically ! ! D74 D(2,13,16,5) 0.0035 calculate D2E/DX2 analytically ! ! D75 D(2,13,16,17) 119.6593 calculate D2E/DX2 analytically ! ! D76 D(2,13,16,18) -124.0714 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,5) -119.651 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0048 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.2741 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,5) 124.0791 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.2652 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0041 calculate D2E/DX2 analytically ! ! D83 D(21,19,20,4) 0.9259 calculate D2E/DX2 analytically ! ! D84 D(21,19,20,22) -178.9407 calculate D2E/DX2 analytically ! ! D85 D(20,19,21,3) -0.9237 calculate D2E/DX2 analytically ! ! D86 D(20,19,21,23) 178.9443 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 2.306672 0.697921 -0.663718 2 6 0 1.370806 1.355399 0.133893 3 6 0 -0.292036 0.704956 -1.099933 4 6 0 -0.292152 -0.705144 -1.099838 5 6 0 1.370340 -1.355588 0.134584 6 6 0 2.306427 -0.698844 -0.663371 7 1 0 1.212224 2.441240 0.030154 8 1 0 2.915208 1.253935 -1.391318 9 1 0 0.066012 -1.347159 -1.908081 10 1 0 1.211305 -2.441412 0.031369 11 1 0 2.914766 -1.255452 -1.390680 12 1 0 0.066015 1.346794 -1.908372 13 6 0 0.966034 0.761360 1.438763 14 1 0 1.693168 1.130975 2.215233 15 1 0 -0.044644 1.146512 1.744694 16 6 0 0.965730 -0.760724 1.439128 17 1 0 1.692651 -1.130260 2.215835 18 1 0 -0.045129 -1.145313 1.745172 19 8 0 -2.077185 0.000155 0.274038 20 6 0 -1.425182 -1.139743 -0.238386 21 6 0 -1.424943 1.139875 -0.238468 22 8 0 -1.886150 -2.218646 0.098041 23 8 0 -1.885634 2.218905 0.097929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394384 0.000000 3 C 2.635074 2.170356 0.000000 4 C 2.985411 2.921191 1.410100 0.000000 5 C 2.393930 2.710987 2.921193 2.170427 0.000000 6 C 1.396765 2.393936 2.985507 2.634987 1.394383 7 H 2.172196 1.102253 2.560191 3.666028 3.801554 8 H 1.099486 2.172957 3.266909 3.769630 3.394791 9 H 3.278925 3.629871 2.234385 1.092576 2.423597 10 H 3.396820 3.801543 3.665994 2.560203 1.102252 11 H 2.171156 3.394802 3.769789 3.266765 2.172949 12 H 2.644001 2.423510 1.092580 2.234381 3.630124 13 C 2.494346 1.489768 2.833884 3.190323 2.519090 14 H 2.975278 2.118079 3.887525 4.278145 3.258269 15 H 3.395640 2.154487 2.889304 3.403124 3.294714 16 C 2.889244 2.519068 3.190145 2.834026 1.489768 17 H 3.465702 3.258307 4.278004 3.887654 2.118080 18 H 3.838129 3.294640 3.402805 2.889438 2.154475 19 O 4.537011 3.707421 2.360360 2.360365 3.707144 20 C 4.181465 3.765883 2.330064 1.488198 2.828540 21 C 3.781681 2.828660 1.488205 2.330079 3.765649 22 O 5.163952 4.835581 3.538897 2.503284 3.369114 23 O 4.524260 3.369175 2.503292 3.538911 4.835257 6 7 8 9 10 6 C 0.000000 7 H 3.396820 0.000000 8 H 2.171144 2.516035 0.000000 9 H 2.643686 4.407099 3.892384 0.000000 10 H 2.172211 4.882652 4.310790 2.504107 0.000000 11 H 1.099485 4.310795 2.509387 2.896811 2.516049 12 H 3.279346 2.503895 2.897217 2.693953 4.407356 13 C 2.889259 2.206079 3.471494 4.056754 3.506945 14 H 3.465644 2.592812 3.809949 5.078435 4.214665 15 H 3.838183 2.489113 4.313564 4.424184 4.169663 16 C 2.494354 3.506927 3.983810 3.515282 2.206084 17 H 2.975343 4.214691 4.493393 4.438432 2.592818 18 H 3.395619 4.169603 4.935337 3.660512 2.489100 19 O 4.536892 4.103485 5.410117 3.342184 4.102963 20 C 3.781522 4.455498 5.089001 2.248235 2.952655 21 C 4.181453 2.953025 4.492102 3.346026 4.455135 22 O 4.524074 5.596344 6.109832 2.931715 3.106171 23 O 5.163934 3.106566 5.118311 4.533190 5.595893 11 12 13 14 15 11 H 0.000000 12 H 3.892952 0.000000 13 C 3.983822 3.515122 0.000000 14 H 4.493322 4.438279 1.126164 0.000000 15 H 4.935393 3.660225 1.124013 1.800455 0.000000 16 C 3.471500 4.056707 1.522084 2.170260 2.179857 17 H 3.810012 5.078467 2.170263 2.261235 2.902388 18 H 4.313546 4.423950 2.179848 2.902434 2.291825 19 O 5.409936 3.342104 3.346222 4.388913 2.758294 20 C 4.491806 3.345951 3.484958 4.571708 3.326478 21 C 5.089033 2.248188 2.945021 3.967788 2.416237 22 O 5.117893 4.533101 4.337387 5.339848 4.174554 23 O 6.109906 2.931681 3.471928 4.298185 2.692788 16 17 18 19 20 16 C 0.000000 17 H 1.126164 0.000000 18 H 1.124014 1.800453 0.000000 19 O 3.345998 4.388630 2.757822 0.000000 20 C 2.945194 3.967893 2.416419 1.409629 0.000000 21 C 3.484526 4.571270 3.325778 1.409625 2.279618 22 O 3.472358 4.298541 2.693407 2.233953 1.220535 23 O 4.336736 5.339153 4.173587 2.233956 3.406705 21 22 23 21 C 0.000000 22 O 3.406701 0.000000 23 O 1.220535 4.437551 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 2.306672 0.697921 -0.663718 2 6 0 1.370806 1.355399 0.133893 3 6 0 -0.292036 0.704956 -1.099933 4 6 0 -0.292152 -0.705144 -1.099838 5 6 0 1.370340 -1.355588 0.134584 6 6 0 2.306427 -0.698844 -0.663371 7 1 0 1.212224 2.441240 0.030154 8 1 0 2.915208 1.253935 -1.391318 9 1 0 0.066012 -1.347159 -1.908081 10 1 0 1.211305 -2.441412 0.031369 11 1 0 2.914766 -1.255452 -1.390680 12 1 0 0.066015 1.346794 -1.908372 13 6 0 0.966034 0.761360 1.438763 14 1 0 1.693168 1.130975 2.215233 15 1 0 -0.044644 1.146512 1.744694 16 6 0 0.965730 -0.760724 1.439128 17 1 0 1.692651 -1.130260 2.215835 18 1 0 -0.045129 -1.145313 1.745172 19 8 0 -2.077185 0.000155 0.274038 20 6 0 -1.425182 -1.139743 -0.238386 21 6 0 -1.424943 1.139875 -0.238468 22 8 0 -1.886150 -2.218646 0.098041 23 8 0 -1.885634 2.218905 0.097929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200604 0.8808804 0.6754366 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5611020747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198440776E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.99D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.39D-06 Max=9.45D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.68D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.04D-07 Max=5.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=7.63D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.73D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148976 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080706 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205182 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205193 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080710 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148967 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861892 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859922 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829375 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861883 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859921 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829383 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151511 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892500 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897094 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892504 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264529 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677304 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677305 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263263 Mulliken charges: 1 1 C -0.148976 2 C -0.080706 3 C -0.205182 4 C -0.205193 5 C -0.080710 6 C -0.148967 7 H 0.138108 8 H 0.140078 9 H 0.170625 10 H 0.138117 11 H 0.140079 12 H 0.170617 13 C -0.151511 14 H 0.102900 15 H 0.107500 16 C -0.151514 17 H 0.102906 18 H 0.107496 19 O -0.264529 20 C 0.322696 21 C 0.322695 22 O -0.263264 23 O -0.263263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008899 2 C 0.057403 3 C -0.034565 4 C -0.034568 5 C 0.057406 6 C -0.008888 13 C 0.058890 16 C 0.058887 19 O -0.264529 20 C 0.322696 21 C 0.322695 22 O -0.263264 23 O -0.263263 APT charges: 1 1 C -0.148976 2 C -0.080706 3 C -0.205182 4 C -0.205193 5 C -0.080710 6 C -0.148967 7 H 0.138108 8 H 0.140078 9 H 0.170625 10 H 0.138117 11 H 0.140079 12 H 0.170617 13 C -0.151511 14 H 0.102900 15 H 0.107500 16 C -0.151514 17 H 0.102906 18 H 0.107496 19 O -0.264529 20 C 0.322696 21 C 0.322695 22 O -0.263264 23 O -0.263263 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008899 2 C 0.057403 3 C -0.034565 4 C -0.034568 5 C 0.057406 6 C -0.008888 13 C 0.058890 16 C 0.058887 19 O -0.264529 20 C 0.322696 21 C 0.322695 22 O -0.263264 23 O -0.263263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= -0.0005 Z= -1.7787 Tot= 5.5640 N-N= 4.705611020747D+02 E-N=-8.432737382885D+02 KE=-4.715049158738D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.610 0.004 117.865 -8.106 -0.006 51.678 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 0.000003707 -0.000012572 0.000001469 2 6 0.000002911 0.000002473 -0.000004671 3 6 -0.000005051 0.000022755 0.000004514 4 6 -0.000006839 -0.000013976 0.000019277 5 6 0.000001696 0.000001390 -0.000010185 6 6 0.000003926 0.000010500 0.000008993 7 1 -0.000004586 -0.000002743 0.000002442 8 1 -0.000002198 -0.000000415 -0.000002085 9 1 0.000000724 0.000000360 0.000000519 10 1 -0.000001793 0.000002352 0.000003429 11 1 -0.000001702 0.000001586 -0.000003300 12 1 0.000007459 -0.000001758 0.000001144 13 6 0.000001168 -0.000004263 -0.000009059 14 1 -0.000000422 -0.000001176 0.000001636 15 1 -0.000001019 0.000003750 0.000000772 16 6 -0.000003597 0.000000016 -0.000007886 17 1 0.000000093 0.000001389 0.000001023 18 1 -0.000002723 -0.000003818 -0.000000733 19 8 -0.000000809 -0.000000514 0.000001409 20 6 0.000004231 -0.000007948 -0.000004969 21 6 0.000005181 0.000002172 -0.000005853 22 8 0.000000933 -0.000000978 0.000001841 23 8 -0.000001290 0.000001418 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022755 RMS 0.000005711 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012687 RMS 0.000002722 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 --- -0.06893 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06276 Eigenvalues --- 0.06517 0.07151 0.07720 0.07986 0.08412 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12006 Eigenvalues --- 0.13307 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31429 0.31613 0.32106 0.33623 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37294 0.38078 0.38879 0.39482 0.40226 Eigenvalues --- 0.40624 0.43480 0.50258 0.53254 0.60944 Eigenvalues --- 0.67506 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R4 R10 R7 D34 D36 1 0.56840 0.56831 -0.14907 -0.13629 0.13625 R1 R13 R2 D3 D63 1 -0.13100 -0.13099 0.12990 -0.11395 0.11395 RFO step: Lambda0=1.205863694D-09 Lambda=-1.58258176D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015775 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R2 2.63950 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10138 -0.00001 0.00000 0.00008 0.00008 4.10145 R5 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R6 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R7 2.66470 0.00001 0.00000 0.00002 0.00002 2.66472 R8 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R9 2.81230 -0.00001 0.00000 -0.00003 -0.00003 2.81227 R10 4.10151 -0.00001 0.00000 -0.00006 -0.00006 4.10145 R11 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R12 2.81229 -0.00001 0.00000 -0.00001 -0.00001 2.81227 R13 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R14 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R15 2.81525 -0.00001 0.00000 -0.00001 -0.00001 2.81524 R16 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R17 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R18 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R19 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87632 R20 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R21 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R22 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R23 2.66381 0.00001 0.00000 0.00002 0.00002 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A2 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A3 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A4 1.61854 0.00000 0.00000 -0.00002 -0.00002 1.61852 A5 2.10276 0.00000 0.00000 0.00006 0.00006 2.10281 A6 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A7 1.70268 0.00000 0.00000 -0.00004 -0.00004 1.70263 A8 1.74189 -0.00001 0.00000 -0.00006 -0.00006 1.74184 A9 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A10 1.87519 0.00000 0.00000 -0.00003 -0.00003 1.87516 A11 1.56431 0.00000 0.00000 -0.00008 -0.00008 1.56423 A12 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A13 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A14 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A15 2.10147 0.00000 0.00000 0.00008 0.00008 2.10155 A16 1.87513 0.00000 0.00000 0.00003 0.00003 1.87516 A17 2.19881 0.00000 0.00000 -0.00003 -0.00003 2.19878 A18 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A19 1.56433 0.00000 0.00000 -0.00011 -0.00011 1.56423 A20 1.73801 0.00000 0.00000 0.00015 0.00015 1.73816 A21 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A22 1.61841 0.00001 0.00000 0.00011 0.00011 1.61852 A23 1.70262 0.00000 0.00000 0.00001 0.00001 1.70263 A24 1.74197 -0.00001 0.00000 -0.00013 -0.00013 1.74184 A25 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A26 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A27 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A28 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A29 2.10132 0.00000 0.00000 -0.00003 -0.00003 2.10129 A30 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A31 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A32 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92416 A33 1.98123 0.00000 0.00000 0.00002 0.00002 1.98125 A34 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A35 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A36 1.92028 0.00000 0.00000 0.00003 0.00003 1.92031 A37 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A38 1.87298 0.00000 0.00000 0.00001 0.00001 1.87300 A39 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A40 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A41 1.92027 0.00000 0.00000 0.00004 0.00004 1.92031 A42 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A43 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A44 1.90331 0.00000 0.00000 -0.00002 -0.00002 1.90330 A45 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A46 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A49 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 D1 -1.19641 0.00000 0.00000 -0.00001 -0.00001 -1.19642 D2 -2.94909 0.00000 0.00000 0.00005 0.00005 -2.94904 D3 0.59976 0.00000 0.00000 -0.00008 -0.00008 0.59968 D4 1.77612 0.00000 0.00000 -0.00007 -0.00007 1.77605 D5 0.02344 0.00000 0.00000 -0.00002 -0.00002 0.02342 D6 -2.71089 0.00000 0.00000 -0.00015 -0.00015 -2.71104 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.97319 0.00000 0.00000 -0.00007 -0.00007 2.97312 D9 -2.97320 0.00000 0.00000 0.00008 0.00008 -2.97312 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 1.03594 0.00000 0.00000 0.00021 0.00021 1.03615 D12 -1.19574 0.00000 0.00000 0.00027 0.00027 -1.19547 D13 2.97891 0.00000 0.00000 0.00020 0.00020 2.97911 D14 -3.13125 0.00000 0.00000 0.00026 0.00026 -3.13099 D15 0.92026 0.00000 0.00000 0.00032 0.00032 0.92058 D16 -1.18828 0.00000 0.00000 0.00025 0.00025 -1.18804 D17 -1.07182 0.00000 0.00000 0.00021 0.00021 -1.07162 D18 2.97968 0.00000 0.00000 0.00026 0.00026 2.97995 D19 0.87114 0.00000 0.00000 0.00019 0.00019 0.87134 D20 1.53265 0.00000 0.00000 0.00009 0.00009 1.53274 D21 -2.73736 0.00000 0.00000 0.00007 0.00007 -2.73730 D22 -0.57395 0.00000 0.00000 0.00010 0.00010 -0.57385 D23 -3.02484 0.00000 0.00000 0.00004 0.00004 -3.02479 D24 -1.01166 0.00000 0.00000 0.00001 0.00001 -1.01165 D25 1.15175 0.00000 0.00000 0.00005 0.00005 1.15180 D26 -1.21986 0.00000 0.00000 -0.00005 -0.00005 -1.21991 D27 0.79331 0.00000 0.00000 -0.00007 -0.00007 0.79324 D28 2.95673 0.00000 0.00000 -0.00004 -0.00004 2.95669 D29 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D30 -1.79202 0.00000 0.00000 -0.00013 -0.00013 -1.79216 D31 1.85314 0.00000 0.00000 -0.00008 -0.00008 1.85306 D32 1.79256 0.00000 0.00000 -0.00041 -0.00041 1.79216 D33 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D34 -2.63775 0.00000 0.00000 -0.00022 -0.00022 -2.63797 D35 -1.85281 0.00000 0.00000 -0.00025 -0.00025 -1.85306 D36 2.63809 0.00000 0.00000 -0.00012 -0.00012 2.63797 D37 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D38 -1.93932 0.00000 0.00000 0.00008 0.00008 -1.93924 D39 1.20519 0.00000 0.00000 0.00008 0.00008 1.20527 D40 0.00988 0.00000 0.00000 0.00005 0.00005 0.00992 D41 -3.12880 0.00000 0.00000 0.00005 0.00005 -3.12875 D42 2.68143 0.00000 0.00000 0.00016 0.00016 2.68159 D43 -0.45725 0.00000 0.00000 0.00016 0.00016 -0.45709 D44 -1.03642 0.00000 0.00000 0.00027 0.00027 -1.03615 D45 3.13077 0.00000 0.00000 0.00021 0.00021 3.13099 D46 1.07134 0.00000 0.00000 0.00028 0.00028 1.07162 D47 1.19527 0.00000 0.00000 0.00020 0.00020 1.19547 D48 -0.92072 0.00000 0.00000 0.00015 0.00015 -0.92058 D49 -2.98016 0.00000 0.00000 0.00021 0.00021 -2.97995 D50 -2.97929 0.00000 0.00000 0.00018 0.00018 -2.97911 D51 1.18790 0.00000 0.00000 0.00013 0.00013 1.18803 D52 -0.87153 0.00000 0.00000 0.00020 0.00020 -0.87134 D53 -0.00998 0.00000 0.00000 0.00006 0.00006 -0.00992 D54 3.12866 0.00000 0.00000 0.00009 0.00009 3.12875 D55 1.93909 0.00000 0.00000 0.00016 0.00016 1.93924 D56 -1.20545 0.00000 0.00000 0.00018 0.00018 -1.20527 D57 -2.68171 0.00000 0.00000 0.00012 0.00012 -2.68159 D58 0.45694 0.00000 0.00000 0.00015 0.00015 0.45709 D59 1.19648 0.00000 0.00000 -0.00007 -0.00007 1.19642 D60 -1.77607 0.00000 0.00000 0.00003 0.00003 -1.77605 D61 2.94902 0.00000 0.00000 0.00002 0.00002 2.94904 D62 -0.02353 0.00000 0.00000 0.00011 0.00011 -0.02342 D63 -0.59970 0.00000 0.00000 0.00002 0.00002 -0.59968 D64 2.71093 0.00000 0.00000 0.00011 0.00011 2.71104 D65 -1.15175 -0.00001 0.00000 -0.00005 -0.00005 -1.15180 D66 3.02481 0.00000 0.00000 -0.00002 -0.00002 3.02479 D67 1.01165 0.00000 0.00000 -0.00001 -0.00001 1.01165 D68 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D69 -1.53278 0.00000 0.00000 0.00003 0.00003 -1.53274 D70 2.73725 0.00000 0.00000 0.00005 0.00005 2.73730 D71 -2.95670 0.00000 0.00000 0.00002 0.00002 -2.95669 D72 1.21986 0.00000 0.00000 0.00005 0.00005 1.21990 D73 -0.79330 0.00000 0.00000 0.00006 0.00006 -0.79324 D74 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D75 2.08845 0.00000 0.00000 -0.00007 -0.00007 2.08838 D76 -2.16545 0.00000 0.00000 -0.00008 -0.00008 -2.16554 D77 -2.08830 0.00000 0.00000 -0.00008 -0.00008 -2.08838 D78 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D79 2.02937 0.00000 0.00000 -0.00010 -0.00010 2.02927 D80 2.16559 0.00000 0.00000 -0.00005 -0.00005 2.16554 D81 -2.02921 0.00000 0.00000 -0.00006 -0.00006 -2.02927 D82 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D83 0.01616 0.00000 0.00000 -0.00003 -0.00003 0.01613 D84 -3.12311 0.00000 0.00000 -0.00005 -0.00005 -3.12316 D85 -0.01612 0.00000 0.00000 -0.00001 -0.00001 -0.01613 D86 3.12317 0.00000 0.00000 -0.00001 -0.00001 3.12316 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000773 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-7.309977D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,7) 1.1023 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4101 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0926 -DE/DX = 0.0 ! ! R9 R(3,21) 1.4882 -DE/DX = 0.0 ! ! R10 R(4,5) 2.1704 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,20) 1.4882 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R14 R(5,10) 1.1023 -DE/DX = 0.0 ! ! R15 R(5,16) 1.4898 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0995 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1262 -DE/DX = 0.0 ! ! R18 R(13,15) 1.124 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5221 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1262 -DE/DX = 0.0 ! ! R21 R(16,18) 1.124 -DE/DX = 0.0 ! ! R22 R(19,20) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.116 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.7681 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.3954 -DE/DX = 0.0 ! ! A4 A(1,2,3) 92.7355 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4791 -DE/DX = 0.0 ! ! A6 A(1,2,13) 119.6938 -DE/DX = 0.0 ! ! A7 A(3,2,7) 97.5563 -DE/DX = 0.0 ! ! A8 A(3,2,13) 99.8032 -DE/DX = 0.0 ! ! A9 A(7,2,13) 115.8587 -DE/DX = 0.0 ! ! A10 A(2,3,4) 107.4407 -DE/DX = 0.0 ! ! A11 A(2,3,12) 89.6282 -DE/DX = 0.0 ! ! A12 A(2,3,21) 99.5893 -DE/DX = 0.0 ! ! A13 A(4,3,12) 125.9818 -DE/DX = 0.0 ! ! A14 A(4,3,21) 106.9863 -DE/DX = 0.0 ! ! A15 A(12,3,21) 120.4053 -DE/DX = 0.0 ! ! A16 A(3,4,5) 107.4372 -DE/DX = 0.0 ! ! A17 A(3,4,9) 125.9826 -DE/DX = 0.0 ! ! A18 A(3,4,20) 106.9856 -DE/DX = 0.0 ! ! A19 A(5,4,9) 89.6297 -DE/DX = 0.0 ! ! A20 A(5,4,20) 99.5804 -DE/DX = 0.0 ! ! A21 A(9,4,20) 120.4106 -DE/DX = 0.0 ! ! A22 A(4,5,6) 92.7282 -DE/DX = 0.0 ! ! A23 A(4,5,10) 97.5531 -DE/DX = 0.0 ! ! A24 A(4,5,16) 99.8074 -DE/DX = 0.0 ! ! A25 A(6,5,10) 120.4806 -DE/DX = 0.0 ! ! A26 A(6,5,16) 119.6944 -DE/DX = 0.0 ! ! A27 A(10,5,16) 115.8592 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.1156 -DE/DX = 0.0 ! ! A29 A(1,6,11) 120.3966 -DE/DX = 0.0 ! ! A30 A(5,6,11) 120.7676 -DE/DX = 0.0 ! ! A31 A(2,13,14) 107.314 -DE/DX = 0.0 ! ! A32 A(2,13,15) 110.2471 -DE/DX = 0.0 ! ! A33 A(2,13,16) 113.5163 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.2868 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.1578 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.024 -DE/DX = 0.0 ! ! A37 A(5,16,13) 113.5179 -DE/DX = 0.0 ! ! A38 A(5,16,17) 107.3141 -DE/DX = 0.0 ! ! A39 A(5,16,18) 110.2461 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.1579 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.0233 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2865 -DE/DX = 0.0 ! ! A43 A(20,19,21) 107.9166 -DE/DX = 0.0 ! ! A44 A(4,20,19) 109.0517 -DE/DX = 0.0 ! ! A45 A(4,20,22) 134.8489 -DE/DX = 0.0 ! ! A46 A(19,20,22) 116.0992 -DE/DX = 0.0 ! ! A47 A(3,21,19) 109.0511 -DE/DX = 0.0 ! ! A48 A(3,21,23) 134.8491 -DE/DX = 0.0 ! ! A49 A(19,21,23) 116.0997 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -68.5493 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -168.9703 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 34.3638 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 101.7641 -DE/DX = 0.0 ! ! D5 D(8,1,2,7) 1.343 -DE/DX = 0.0 ! ! D6 D(8,1,2,13) -155.3228 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) 170.3514 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -170.3518 -DE/DX = 0.0 ! ! D10 D(8,1,6,11) 0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 59.3551 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -68.5108 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) 170.6787 -DE/DX = 0.0 ! ! D14 D(7,2,3,4) -179.4073 -DE/DX = 0.0 ! ! D15 D(7,2,3,12) 52.7269 -DE/DX = 0.0 ! ! D16 D(7,2,3,21) -68.0836 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) -61.411 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) 170.7232 -DE/DX = 0.0 ! ! D19 D(13,2,3,21) 49.9127 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 87.8144 -DE/DX = 0.0 ! ! D21 D(1,2,13,15) -156.8393 -DE/DX = 0.0 ! ! D22 D(1,2,13,16) -32.885 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) -173.3103 -DE/DX = 0.0 ! ! D24 D(3,2,13,15) -57.9639 -DE/DX = 0.0 ! ! D25 D(3,2,13,16) 65.9904 -DE/DX = 0.0 ! ! D26 D(7,2,13,14) -69.8928 -DE/DX = 0.0 ! ! D27 D(7,2,13,15) 45.4536 -DE/DX = 0.0 ! ! D28 D(7,2,13,16) 169.4079 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0153 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) -102.6752 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) 106.1768 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 102.7063 -DE/DX = 0.0 ! ! D33 D(12,3,4,9) 0.0158 -DE/DX = 0.0 ! ! D34 D(12,3,4,20) -151.1321 -DE/DX = 0.0 ! ! D35 D(21,3,4,5) -106.158 -DE/DX = 0.0 ! ! D36 D(21,3,4,9) 151.1515 -DE/DX = 0.0 ! ! D37 D(21,3,4,20) 0.0035 -DE/DX = 0.0 ! ! D38 D(2,3,21,19) -111.1151 -DE/DX = 0.0 ! ! D39 D(2,3,21,23) 69.0521 -DE/DX = 0.0 ! ! D40 D(4,3,21,19) 0.5659 -DE/DX = 0.0 ! ! D41 D(4,3,21,23) -179.2669 -DE/DX = 0.0 ! ! D42 D(12,3,21,19) 153.6344 -DE/DX = 0.0 ! ! D43 D(12,3,21,23) -26.1984 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) -59.3825 -DE/DX = 0.0 ! ! D45 D(3,4,5,10) 179.3801 -DE/DX = 0.0 ! ! D46 D(3,4,5,16) 61.3832 -DE/DX = 0.0 ! ! D47 D(9,4,5,6) 68.4839 -DE/DX = 0.0 ! ! D48 D(9,4,5,10) -52.7535 -DE/DX = 0.0 ! ! D49 D(9,4,5,16) -170.7504 -DE/DX = 0.0 ! ! D50 D(20,4,5,6) -170.7008 -DE/DX = 0.0 ! ! D51 D(20,4,5,10) 68.0619 -DE/DX = 0.0 ! ! D52 D(20,4,5,16) -49.9351 -DE/DX = 0.0 ! ! D53 D(3,4,20,19) -0.5719 -DE/DX = 0.0 ! ! D54 D(3,4,20,22) 179.2592 -DE/DX = 0.0 ! ! D55 D(5,4,20,19) 111.1015 -DE/DX = 0.0 ! ! D56 D(5,4,20,22) -69.0674 -DE/DX = 0.0 ! ! D57 D(9,4,20,19) -153.6505 -DE/DX = 0.0 ! ! D58 D(9,4,20,22) 26.1806 -DE/DX = 0.0 ! ! D59 D(4,5,6,1) 68.5535 -DE/DX = 0.0 ! ! D60 D(4,5,6,11) -101.7615 -DE/DX = 0.0 ! ! D61 D(10,5,6,1) 168.9665 -DE/DX = 0.0 ! ! D62 D(10,5,6,11) -1.3484 -DE/DX = 0.0 ! ! D63 D(16,5,6,1) -34.3602 -DE/DX = 0.0 ! ! D64 D(16,5,6,11) 155.3248 -DE/DX = 0.0 ! ! D65 D(4,5,16,13) -65.9905 -DE/DX = 0.0 ! ! D66 D(4,5,16,17) 173.309 -DE/DX = 0.0 ! ! D67 D(4,5,16,18) 57.9634 -DE/DX = 0.0 ! ! D68 D(6,5,16,13) 32.8789 -DE/DX = 0.0 ! ! D69 D(6,5,16,17) -87.8216 -DE/DX = 0.0 ! ! D70 D(6,5,16,18) 156.8328 -DE/DX = 0.0 ! ! D71 D(10,5,16,13) -169.4066 -DE/DX = 0.0 ! ! D72 D(10,5,16,17) 69.8928 -DE/DX = 0.0 ! ! D73 D(10,5,16,18) -45.4528 -DE/DX = 0.0 ! ! D74 D(2,13,16,5) 0.0035 -DE/DX = 0.0 ! ! D75 D(2,13,16,17) 119.6593 -DE/DX = 0.0 ! ! D76 D(2,13,16,18) -124.0714 -DE/DX = 0.0 ! ! D77 D(14,13,16,5) -119.651 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0048 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2741 -DE/DX = 0.0 ! ! D80 D(15,13,16,5) 124.0791 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2652 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0041 -DE/DX = 0.0 ! ! D83 D(21,19,20,4) 0.9259 -DE/DX = 0.0 ! ! D84 D(21,19,20,22) -178.9407 -DE/DX = 0.0 ! ! D85 D(20,19,21,3) -0.9237 -DE/DX = 0.0 ! ! D86 D(20,19,21,23) 178.9443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306672 0.697921 -0.663718 2 6 0 1.370806 1.355399 0.133893 3 6 0 -0.292036 0.704956 -1.099933 4 6 0 -0.292152 -0.705144 -1.099838 5 6 0 1.370340 -1.355588 0.134584 6 6 0 2.306427 -0.698844 -0.663371 7 1 0 1.212224 2.441240 0.030154 8 1 0 2.915208 1.253935 -1.391318 9 1 0 0.066012 -1.347159 -1.908081 10 1 0 1.211305 -2.441412 0.031369 11 1 0 2.914766 -1.255452 -1.390680 12 1 0 0.066015 1.346794 -1.908372 13 6 0 0.966034 0.761360 1.438763 14 1 0 1.693168 1.130975 2.215233 15 1 0 -0.044644 1.146512 1.744694 16 6 0 0.965730 -0.760724 1.439128 17 1 0 1.692651 -1.130260 2.215835 18 1 0 -0.045129 -1.145313 1.745172 19 8 0 -2.077185 0.000155 0.274038 20 6 0 -1.425182 -1.139743 -0.238386 21 6 0 -1.424943 1.139875 -0.238468 22 8 0 -1.886150 -2.218646 0.098041 23 8 0 -1.885634 2.218905 0.097929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394384 0.000000 3 C 2.635074 2.170356 0.000000 4 C 2.985411 2.921191 1.410100 0.000000 5 C 2.393930 2.710987 2.921193 2.170427 0.000000 6 C 1.396765 2.393936 2.985507 2.634987 1.394383 7 H 2.172196 1.102253 2.560191 3.666028 3.801554 8 H 1.099486 2.172957 3.266909 3.769630 3.394791 9 H 3.278925 3.629871 2.234385 1.092576 2.423597 10 H 3.396820 3.801543 3.665994 2.560203 1.102252 11 H 2.171156 3.394802 3.769789 3.266765 2.172949 12 H 2.644001 2.423510 1.092580 2.234381 3.630124 13 C 2.494346 1.489768 2.833884 3.190323 2.519090 14 H 2.975278 2.118079 3.887525 4.278145 3.258269 15 H 3.395640 2.154487 2.889304 3.403124 3.294714 16 C 2.889244 2.519068 3.190145 2.834026 1.489768 17 H 3.465702 3.258307 4.278004 3.887654 2.118080 18 H 3.838129 3.294640 3.402805 2.889438 2.154475 19 O 4.537011 3.707421 2.360360 2.360365 3.707144 20 C 4.181465 3.765883 2.330064 1.488198 2.828540 21 C 3.781681 2.828660 1.488205 2.330079 3.765649 22 O 5.163952 4.835581 3.538897 2.503284 3.369114 23 O 4.524260 3.369175 2.503292 3.538911 4.835257 6 7 8 9 10 6 C 0.000000 7 H 3.396820 0.000000 8 H 2.171144 2.516035 0.000000 9 H 2.643686 4.407099 3.892384 0.000000 10 H 2.172211 4.882652 4.310790 2.504107 0.000000 11 H 1.099485 4.310795 2.509387 2.896811 2.516049 12 H 3.279346 2.503895 2.897217 2.693953 4.407356 13 C 2.889259 2.206079 3.471494 4.056754 3.506945 14 H 3.465644 2.592812 3.809949 5.078435 4.214665 15 H 3.838183 2.489113 4.313564 4.424184 4.169663 16 C 2.494354 3.506927 3.983810 3.515282 2.206084 17 H 2.975343 4.214691 4.493393 4.438432 2.592818 18 H 3.395619 4.169603 4.935337 3.660512 2.489100 19 O 4.536892 4.103485 5.410117 3.342184 4.102963 20 C 3.781522 4.455498 5.089001 2.248235 2.952655 21 C 4.181453 2.953025 4.492102 3.346026 4.455135 22 O 4.524074 5.596344 6.109832 2.931715 3.106171 23 O 5.163934 3.106566 5.118311 4.533190 5.595893 11 12 13 14 15 11 H 0.000000 12 H 3.892952 0.000000 13 C 3.983822 3.515122 0.000000 14 H 4.493322 4.438279 1.126164 0.000000 15 H 4.935393 3.660225 1.124013 1.800455 0.000000 16 C 3.471500 4.056707 1.522084 2.170260 2.179857 17 H 3.810012 5.078467 2.170263 2.261235 2.902388 18 H 4.313546 4.423950 2.179848 2.902434 2.291825 19 O 5.409936 3.342104 3.346222 4.388913 2.758294 20 C 4.491806 3.345951 3.484958 4.571708 3.326478 21 C 5.089033 2.248188 2.945021 3.967788 2.416237 22 O 5.117893 4.533101 4.337387 5.339848 4.174554 23 O 6.109906 2.931681 3.471928 4.298185 2.692788 16 17 18 19 20 16 C 0.000000 17 H 1.126164 0.000000 18 H 1.124014 1.800453 0.000000 19 O 3.345998 4.388630 2.757822 0.000000 20 C 2.945194 3.967893 2.416419 1.409629 0.000000 21 C 3.484526 4.571270 3.325778 1.409625 2.279618 22 O 3.472358 4.298541 2.693407 2.233953 1.220535 23 O 4.336736 5.339153 4.173587 2.233956 3.406705 21 22 23 21 C 0.000000 22 O 3.406701 0.000000 23 O 1.220535 4.437551 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 2.306672 0.697921 -0.663718 2 6 0 1.370806 1.355399 0.133893 3 6 0 -0.292036 0.704956 -1.099933 4 6 0 -0.292152 -0.705144 -1.099838 5 6 0 1.370340 -1.355588 0.134584 6 6 0 2.306427 -0.698844 -0.663371 7 1 0 1.212224 2.441240 0.030154 8 1 0 2.915208 1.253935 -1.391318 9 1 0 0.066012 -1.347159 -1.908081 10 1 0 1.211305 -2.441412 0.031369 11 1 0 2.914766 -1.255452 -1.390680 12 1 0 0.066015 1.346794 -1.908372 13 6 0 0.966034 0.761360 1.438763 14 1 0 1.693168 1.130975 2.215233 15 1 0 -0.044644 1.146512 1.744694 16 6 0 0.965730 -0.760724 1.439128 17 1 0 1.692651 -1.130260 2.215835 18 1 0 -0.045129 -1.145313 1.745172 19 8 0 -2.077185 0.000155 0.274038 20 6 0 -1.425182 -1.139743 -0.238386 21 6 0 -1.424943 1.139875 -0.238468 22 8 0 -1.886150 -2.218646 0.098041 23 8 0 -1.885634 2.218905 0.097929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200604 0.8808804 0.6754366 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RAM1|ZDO|C10H10O3|AS11511|05-Dec- 2013|0||# opt=(calcfc,ts,noeigen) am1 geom=connectivity||Title Card Re quired||0,1|C,2.306672,0.697921,-0.663718|C,1.370806,1.355399,0.133893 |C,-0.292036,0.704956,-1.099933|C,-0.292152,-0.705144,-1.099838|C,1.37 034,-1.355588,0.134584|C,2.306427,-0.698844,-0.663371|H,1.212224,2.441 24,0.030154|H,2.915208,1.253935,-1.391318|H,0.066012,-1.347159,-1.9080 81|H,1.211305,-2.441412,0.031369|H,2.914766,-1.255452,-1.39068|H,0.066 015,1.346794,-1.908372|C,0.966034,0.76136,1.438763|H,1.693168,1.130975 ,2.215233|H,-0.044644,1.146512,1.744694|C,0.96573,-0.760724,1.439128|H ,1.692651,-1.13026,2.215835|H,-0.045129,-1.145313,1.745172|O,-2.077185 ,0.000155,0.274038|C,-1.425182,-1.139743,-0.238386|C,-1.424943,1.13987 5,-0.238468|O,-1.88615,-2.218646,0.098041|O,-1.885634,2.218905,0.09792 9||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=4.024e-009|RM SF=5.711e-006|Dipole=2.0741645,-0.0002046,-0.6997781|Polar=0.,0.,0.,0. ,0.,0.|PG=C01 [X(C10H10O3)]||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 22:01:53 2013.